06-Jan-2005 00:44:41 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, 51 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, 51 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 NE ARG+ 52 110.919 78.960 89.300 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 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 QG2 THR 68 1.218 1.188 0.037 6 4 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 242 1 -0.033 QG2 THR 68 314 1 0.033 HB2 PHE 60 326 1 0.192 HB2 PHE 60 421 1 -0.037 QG2 THR 68 464 1 -0.116 HB2 PHE 60 466 1 0.036 HB2 PHE 60 567 1 -0.045 HB2 LEU 66 818 1 -0.047 HA TYR 59 879 1 0.200 HB2 PHE 60 880 1 -0.159 HB2 PHE 60 1049 1 -0.034 QG2 THR 68 11 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA ASP- 44 4.629 4.589 0.043 4 HB3 ASP- 44 2.554 2.718 0.174 4 HB2 PRO 46 1.655 1.610 0.048 7 HG3 PRO 46 2.045 1.985 0.067 6 HA2 GLY 47 4.149 4.196 0.049 6 HB3 LEU 50 1.265 1.315 0.050 14 HB3 ARG+ 52 1.473 1.440 0.033 20 HB3 LEU 54 1.660 1.857 0.788 10 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 HA THR 68 3.808 3.845 0.037 12 CB THR 68 68.847 68.544 0.417 9 QG2 THR 68 1.218 1.190 0.036 5 CG2 THR 68 22.338 21.852 0.486 2 CD ARG+ 71 43.731 44.133 0.402 6 CB LYS+ 77 32.072 32.506 0.434 2 HB3 LYS+ 77 1.895 1.926 0.032 4 HB3 ARG+ 78 1.959 2.022 0.065 8 HA LEU 82 4.289 4.317 0.037 6 CG LEU 82 26.086 25.682 0.404 4 QD2 LEU 82 0.931 0.925 0.049 6 CD2 LEU 82 24.627 25.030 1.211 3 CG2 VAL 84 21.106 62.584 41.478 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 32 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 37 3 -0.425 CA PRO 86 39 1 -0.034 HB2 PRO 46 68 3 -977.189 CG ARG+ 58 74 3 -0.486 CG2 THR 68 146 1 0.048 QG2 THR 64 146 2 0.045 QG2 THR 64 187 1 0.032 HB3 LYS+ 77 191 3 -0.486 CG2 ILE 61 192 3 -0.510 CG2 ILE 61 195 3 -0.479 CG2 ILE 61 196 3 -0.462 CG2 ILE 61 230 3 0.448 CA TYR 87 316 1 0.050 HB3 LEU 50 335 1 0.174 HB3 ASP- 44 335 2 -0.040 HA ASP- 44 420 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 59 582 1 -0.033 HB3 ARG+ 52 582 2 -0.033 HB3 ARG+ 52 639 3 0.434 CB LYS+ 77 739 3 -0.458 CB GLN 89 768 2 -0.067 HG3 PRO 46 787 1 0.047 QG2 THR 64 811 1 -0.036 QG2 THR 68 811 3 -0.417 CB THR 68 835 2 0.037 HA THR 68 837 2 0.037 HA THR 68 881 1 -0.788 HB3 LEU 54 955 1 -0.048 HB2 PRO 46 956 1 -0.048 HB2 PRO 46 1018 2 0.050 HB3 LEU 50 1058 1 -0.043 HA ASP- 44 1058 2 0.155 HB3 ASP- 44 1090 2 -0.152 HB3 TYR 87 1109 2 0.197 HB3 LEU 54 1110 2 0.197 HB3 LEU 54 1130 1 -0.044 QD2 LEU 82 1201 1 -0.033 HB3 ARG+ 52 1202 2 -0.033 HB3 ARG+ 52 1203 1 -0.033 HB3 ARG+ 52 1203 2 -0.033 HB3 ARG+ 52 1204 2 -0.033 HB3 ARG+ 52 1205 2 -0.033 HB3 ARG+ 52 1206 2 -0.033 HB3 ARG+ 52 1207 2 -0.033 HB3 ARG+ 52 1208 2 -0.033 HB3 ARG+ 52 1210 1 -0.033 HB3 ARG+ 52 1253 3 41.687 CB ALA 55 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 1290 3 41.478 CG2 VAL 84 1291 3 41.478 CG2 VAL 84 1292 3 41.478 CG2 VAL 84 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 1321 1 -0.045 HB2 PRO 46 1321 2 -0.044 HB2 PRO 46 1322 2 -0.044 HB2 PRO 46 1323 1 -0.045 HB2 PRO 46 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1334 1 0.047 HA2 GLY 47 1334 2 0.049 HA2 GLY 47 1345 1 0.202 HB3 LEU 54 1345 2 0.197 HB3 LEU 54 1346 2 0.197 HB3 LEU 54 1349 1 0.205 HB3 LEU 54 1360 1 0.030 HA LEU 82 1365 1 0.036 QD2 LEU 82 1365 2 0.033 QD2 LEU 82 1365 3 0.403 CD2 LEU 82 1366 1 0.037 HA LEU 82 1366 2 0.033 QD2 LEU 82 1366 3 0.403 CD2 LEU 82 1367 3 -0.404 CG LEU 82 1368 3 -0.404 CG LEU 82 1371 1 -0.044 QD2 LEU 82 1371 2 -0.049 QD2 LEU 82 1371 3 -1.211 CD2 LEU 82 1397 3 0.613 CB PHE 60 1398 3 0.613 CB PHE 60 1399 1 -0.315 HB2 PHE 60 1399 2 -0.317 HB2 PHE 60 1399 3 0.613 CB PHE 60 1400 3 0.535 CA PHE 60 1416 2 0.037 HA THR 68 1417 3 -0.486 CG2 THR 68 1422 3 0.402 CD ARG+ 71 1423 3 0.402 CD ARG+ 71 1424 3 0.402 CD ARG+ 71 1425 3 0.402 CD ARG+ 71 1452 1 0.032 HB3 LYS+ 77 1452 2 0.030 HB3 LYS+ 77 1452 3 0.434 CB LYS+ 77 1456 1 0.065 HB3 ARG+ 78 1456 2 0.063 HB3 ARG+ 78 1457 2 0.062 HB3 ARG+ 78 1462 1 0.065 HB3 ARG+ 78 1463 2 0.063 HB3 ARG+ 78 1464 2 0.063 HB3 ARG+ 78 1499 3 -0.458 CB GLN 89 1502 3 -0.458 CB GLN 89 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 1867 2 -0.033 HB3 ARG+ 52 1868 2 -0.033 HB3 ARG+ 52 1870 2 -0.033 HB3 ARG+ 52 1871 2 -0.033 HB3 ARG+ 52 1876 2 -0.317 HB2 PHE 60 1876 3 0.613 CB PHE 60 1877 2 -0.317 HB2 PHE 60 1877 3 0.613 CB PHE 60 1878 3 0.613 CB PHE 60 1880 2 0.037 HA THR 68 1881 2 0.037 HA THR 68 1882 2 0.037 HA THR 68 1883 2 0.037 HA THR 68 1893 2 0.037 HA THR 68 2033 2 0.037 HA THR 68 2070 2 0.047 HA2 GLY 47 2073 2 0.047 HA2 GLY 47 2076 2 0.047 HA2 GLY 47 2100 2 0.050 HB3 LEU 50 2102 2 0.050 HB3 LEU 50 2117 2 -0.033 HB3 ARG+ 52 2118 2 -0.033 HB3 ARG+ 52 2119 2 -0.033 HB3 ARG+ 52 2120 2 -0.033 HB3 ARG+ 52 2191 2 0.063 HB3 ARG+ 78 2192 2 0.063 HB3 ARG+ 78 185 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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, 51 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 2009 of 5940 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 8.05E+06 set for 964 atoms. - candid: peaks calibrate " ** list=1" 474 upper limits added, 0/0 at lower/upper bound, average 3.86 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 474 upper limits, 1442 assignments. - candid: caltab Distance constraints: -2.99 A: 15 3.2% 3.00-3.99 A: 272 57.4% 4.00-4.99 A: 185 39.0% 5.00-5.99 A: 2 0.4% 6.00- A: 0 0.0% All: 474 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 3497 of 5940 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.80E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 856 upper limits added, 12/4 at lower/upper bound, average 3.78 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 856 upper limits, 2492 assignments. - candid: caltab Distance constraints: -2.99 A: 101 11.8% 3.00-3.99 A: 438 51.2% 4.00-4.99 A: 300 35.0% 5.00-5.99 A: 17 2.0% 6.00- A: 0 0.0% All: 856 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 434 of 5940 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.91E+06 set for 964 atoms. - candid: peaks calibrate " ** list=3" 100 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, 100 upper limits, 306 assignments. - candid: caltab Distance constraints: -2.99 A: 13 13.0% 3.00-3.99 A: 74 74.0% 4.00-4.99 A: 13 13.0% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 306 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 474 upper limits, 1442 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 856 upper limits, 2492 assignments. - candid: distance unique 69 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 100 upper limits, 306 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 181 of 1353 distance constraints, 438 of 4095 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 181 constraints: 1 unchanged, 180 combined, 0 deleted. - candid: distance select "*, *" 1353 of 1353 distance constraints, 4593 of 4593 assignments selected. - candid: distance multiple 361 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 992 upper limits, 3605 assignments. - candid: caltab Distance constraints: -2.99 A: 80 8.1% 3.00-3.99 A: 568 57.3% 4.00-4.99 A: 334 33.7% 5.00-5.99 A: 10 1.0% 6.00- A: 0 0.0% All: 992 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 992 upper limits, 3605 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 21 s, f = 185.091. Structure annealed in 21 s, f = 193.661. Structure annealed in 22 s, f = 245.486. Structure annealed in 22 s, f = 206.882. Structure annealed in 22 s, f = 227.073. Structure annealed in 22 s, f = 198.086. Structure annealed in 21 s, f = 241.560. Structure annealed in 21 s, f = 250.443. Structure annealed in 22 s, f = 199.031. Structure annealed in 22 s, f = 243.825. Structure annealed in 22 s, f = 201.725. Structure annealed in 22 s, f = 189.398. Structure annealed in 22 s, f = 281.099. Structure annealed in 22 s, f = 200.976. Structure annealed in 21 s, f = 168.055. Structure annealed in 21 s, f = 261.563. Structure annealed in 21 s, f = 194.315. Structure annealed in 22 s, f = 190.841. Structure annealed in 21 s, f = 247.486. Structure annealed in 22 s, f = 195.414. Structure annealed in 22 s, f = 229.553. Structure annealed in 22 s, f = 207.940. Structure annealed in 21 s, f = 234.374. Structure annealed in 22 s, f = 187.112. Structure annealed in 22 s, f = 185.980. Structure annealed in 21 s, f = 170.480. Structure annealed in 21 s, f = 219.321. Structure annealed in 21 s, f = 207.016. Structure annealed in 22 s, f = 239.203. Structure annealed in 22 s, f = 251.121. Structure annealed in 22 s, f = 273.921. Structure annealed in 22 s, f = 233.720. Structure annealed in 21 s, f = 189.637. Structure annealed in 22 s, f = 211.715. Structure annealed in 21 s, f = 201.522. Structure annealed in 21 s, f = 195.617. Structure annealed in 22 s, f = 183.814. Structure annealed in 22 s, f = 237.695. Structure annealed in 22 s, f = 253.775. Structure annealed in 22 s, f = 211.234. Structure annealed in 21 s, f = 168.709. Structure annealed in 21 s, f = 202.763. Structure annealed in 22 s, f = 277.483. Structure annealed in 21 s, f = 222.509. Structure annealed in 22 s, f = 236.564. Structure annealed in 22 s, f = 215.935. Structure annealed in 22 s, f = 226.142. Structure annealed in 22 s, f = 206.114. Structure annealed in 21 s, f = 241.143. Structure annealed in 21 s, f = 201.414. Structure annealed in 21 s, f = 216.131. Structure annealed in 21 s, f = 200.827. Structure annealed in 22 s, f = 217.393. Structure annealed in 22 s, f = 216.717. Structure annealed in 22 s, f = 266.830. Structure annealed in 23 s, f = 297.448. Structure annealed in 21 s, f = 228.258. Structure annealed in 21 s, f = 242.782. Structure annealed in 21 s, f = 192.496. Structure annealed in 21 s, f = 205.633. Structure annealed in 22 s, f = 223.466. Structure annealed in 22 s, f = 219.212. Structure annealed in 22 s, f = 195.926. Structure annealed in 22 s, f = 207.816. Structure annealed in 21 s, f = 228.602. Structure annealed in 21 s, f = 229.622. Structure annealed in 21 s, f = 206.139. Structure annealed in 22 s, f = 195.611. Structure annealed in 22 s, f = 181.995. Structure annealed in 22 s, f = 183.808. Structure annealed in 22 s, f = 181.463. Structure annealed in 22 s, f = 204.067. Structure annealed in 21 s, f = 239.220. Structure annealed in 21 s, f = 212.688. Structure annealed in 21 s, f = 205.976. Structure annealed in 21 s, f = 174.605. Structure annealed in 22 s, f = 258.269. Structure annealed in 22 s, f = 224.418. Structure annealed in 22 s, f = 190.268. Structure annealed in 22 s, f = 272.394. Structure annealed in 21 s, f = 227.874. Structure annealed in 21 s, f = 259.862. Structure annealed in 21 s, f = 274.459. Structure annealed in 21 s, f = 236.002. Structure annealed in 22 s, f = 237.184. Structure annealed in 22 s, f = 270.096. Structure annealed in 22 s, f = 210.196. Structure annealed in 22 s, f = 249.934. Structure annealed in 21 s, f = 222.075. Structure annealed in 21 s, f = 212.914. Structure annealed in 21 s, f = 218.767. Structure annealed in 21 s, f = 177.900. Structure annealed in 22 s, f = 186.359. Structure annealed in 22 s, f = 272.775. Structure annealed in 21 s, f = 216.839. Structure annealed in 21 s, f = 184.432. Structure annealed in 21 s, f = 216.018. Structure annealed in 22 s, f = 342.151. Structure annealed in 21 s, f = 173.042. Structure annealed in 21 s, f = 230.655. 100 structures finished in 280 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 1 168.05 11 138.3 2.35 113 59.6 1.07 26 400.5 40.27 2 168.71 13 133.9 2.56 116 64.3 0.77 27 425.2 25.57 3 170.48 9 139.9 2.57 123 68.3 0.76 23 366.6 27.70 4 173.04 13 137.5 2.36 119 64.2 0.75 27 417.2 42.23 5 174.61 12 131.4 2.98 122 66.6 0.65 25 426.6 31.65 6 177.90 11 135.2 2.73 127 72.0 0.90 30 498.6 36.63 7 181.46 15 137.7 2.54 131 71.6 0.86 23 386.8 47.30 8 181.99 11 143.5 2.67 109 62.1 0.84 21 400.0 59.30 9 183.81 16 131.6 2.29 140 74.0 0.96 32 529.7 46.88 10 183.81 14 138.5 2.79 129 65.6 1.03 22 368.3 33.31 11 184.43 11 138.1 2.65 143 75.1 1.16 24 473.7 44.19 12 185.09 11 143.7 2.51 97 59.9 0.93 26 530.8 34.53 13 185.98 11 145.1 2.52 129 71.8 0.86 36 632.4 47.96 14 186.36 14 137.8 2.49 121 69.6 0.76 32 441.2 37.55 15 187.11 11 132.1 2.52 124 68.3 0.90 30 598.8 86.21 16 189.40 12 133.1 2.41 145 75.8 0.94 34 626.3 72.96 17 189.64 12 134.5 2.41 134 74.2 0.89 29 513.9 55.05 18 190.27 12 136.1 2.79 131 73.4 0.95 31 587.3 41.92 19 191.08 14 153.5 2.18 129 70.9 0.91 34 503.4 61.89 20 192.50 14 136.2 3.10 140 72.8 1.16 36 573.8 40.49 Ave 182.29 12 137.9 2.57 126 69.0 0.90 28 485.1 45.68 +/- 7.45 2 5.2 0.22 12 4.9 0.13 5 84.8 14.78 Min 168.05 9 131.4 2.18 97 59.6 0.65 21 366.6 25.57 Max 192.50 16 153.5 3.10 145 75.8 1.16 36 632.4 86.21 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, 51 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, 992 upper limits, 3605 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 172 with multiple volume contributions : 384 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 471 with assignment : 566 with unique assignment : 218 with multiple assignment : 348 with reference assignment : 467 with identical reference assignment : 177 with compatible reference assignment : 282 with incompatible reference assignment : 5 with additional reference assignment : 3 with additional assignment : 102 Atoms with eliminated volume contribution > 2.5: HN PHE 41 3.0 HN ARG+ 52 3.0 HN ALA 55 3.0 HN ALA 57 3.0 HN HIS 75 3.0 HN GLU- 85 5.2 HN TYR 87 5.0 HN GLN 89 3.0 HN GLU- 90 4.0 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 331 with multiple volume contributions : 641 eliminated by violation filter : 0 Peaks: selected : 1794 without assignment : 730 with assignment : 1064 with unique assignment : 442 with multiple assignment : 622 with reference assignment : 447 with identical reference assignment : 188 with compatible reference assignment : 182 with incompatible reference assignment : 30 with additional reference assignment : 47 with additional assignment : 664 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.6 HD3 PRO 43 4.0 HB2 ASP- 44 3.0 HA PRO 46 3.0 HB3 PRO 46 2.9 HG3 PRO 46 4.3 HB2 PHE 60 3.1 HA ASN 65 4.2 HB3 ASN 65 4.0 HA LEU 82 2.5 HB2 LEU 82 3.5 HB VAL 84 3.0 QG2 VAL 84 3.0 HA GLN 89 6.6 HB3 GLU- 90 5.7 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 32 with multiple volume contributions : 79 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 115 with assignment : 112 with unique assignment : 39 with multiple assignment : 73 with reference assignment : 79 with identical reference assignment : 31 with compatible reference assignment : 48 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1714 of 5310 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 3186 of 5310 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 410 of 5310 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.36E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 5310 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1573 of 4908 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 469 upper limits added, 0/1 at lower/upper bound, average 4.23 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 469 upper limits, 1001 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 169 36.0% 4.00-4.99 A: 262 55.9% 5.00-5.99 A: 34 7.2% 6.00- A: 0 0.0% All: 469 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2944 of 4908 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.84E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 845 upper limits added, 4/21 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 845 upper limits, 1928 assignments. - candid: caltab Distance constraints: -2.99 A: 40 4.7% 3.00-3.99 A: 276 32.7% 4.00-4.99 A: 423 50.1% 5.00-5.99 A: 106 12.5% 6.00- A: 0 0.0% All: 845 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 391 of 4908 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.38E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 97 upper limits added, 0/20 at lower/upper bound, average 4.88 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 97 upper limits, 260 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 10 10.3% 4.00-4.99 A: 36 37.1% 5.00-5.99 A: 50 51.5% 6.00- A: 0 0.0% All: 97 100.0% - candid: distance delete 260 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 469 upper limits, 1001 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 845 upper limits, 1928 assignments. - candid: distance unique 135 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 97 upper limits, 260 assignments. - candid: distance unique 11 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 142 of 1265 distance constraints, 322 of 2997 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 142 constraints: 2 unchanged, 140 combined, 0 deleted. - candid: distance select "*, *" 1265 of 1265 distance constraints, 3313 of 3313 assignments selected. - candid: distance multiple 403 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 862 upper limits, 2494 assignments. - candid: caltab Distance constraints: -2.99 A: 15 1.7% 3.00-3.99 A: 246 28.5% 4.00-4.99 A: 482 55.9% 5.00-5.99 A: 119 13.8% 6.00- A: 0 0.0% All: 862 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 862 upper limits, 2494 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 16 s, f = 87.4212. Structure annealed in 16 s, f = 60.8456. Structure annealed in 16 s, f = 53.9608. Structure annealed in 16 s, f = 94.6247. Structure annealed in 16 s, f = 80.1945. Structure annealed in 17 s, f = 55.0851. Structure annealed in 16 s, f = 55.2923. Structure annealed in 16 s, f = 56.1792. Structure annealed in 16 s, f = 76.9116. Structure annealed in 16 s, f = 69.2757. Structure annealed in 16 s, f = 63.6001. Structure annealed in 16 s, f = 60.1583. Structure annealed in 17 s, f = 133.930. Structure annealed in 16 s, f = 62.2896. Structure annealed in 17 s, f = 66.5464. Structure annealed in 16 s, f = 91.7079. Structure annealed in 16 s, f = 54.0121. Structure annealed in 16 s, f = 67.5062. Structure annealed in 16 s, f = 86.2077. Structure annealed in 16 s, f = 131.525. Structure annealed in 16 s, f = 58.4912. Structure annealed in 16 s, f = 93.1414. Structure annealed in 17 s, f = 70.9507. Structure annealed in 16 s, f = 82.1477. Structure annealed in 16 s, f = 74.6447. Structure annealed in 16 s, f = 75.1650. Structure annealed in 16 s, f = 73.6943. Structure annealed in 16 s, f = 64.8771. Structure annealed in 16 s, f = 74.0097. Structure annealed in 16 s, f = 61.8259. Structure annealed in 16 s, f = 66.3829. Structure annealed in 16 s, f = 58.4881. Structure annealed in 16 s, f = 69.3292. Structure annealed in 16 s, f = 88.1264. Structure annealed in 16 s, f = 50.5891. Structure annealed in 16 s, f = 93.9853. Structure annealed in 16 s, f = 69.0078. Structure annealed in 16 s, f = 69.6163. Structure annealed in 16 s, f = 55.8453. Structure annealed in 16 s, f = 71.7605. Structure annealed in 16 s, f = 80.1981. Structure annealed in 16 s, f = 53.0494. Structure annealed in 16 s, f = 58.1797. Structure annealed in 16 s, f = 62.4697. Structure annealed in 16 s, f = 50.1504. Structure annealed in 16 s, f = 116.449. Structure annealed in 16 s, f = 115.704. Structure annealed in 16 s, f = 50.0939. Structure annealed in 16 s, f = 83.8223. Structure annealed in 16 s, f = 83.5335. Structure annealed in 16 s, f = 69.3789. Structure annealed in 16 s, f = 70.1219. Structure annealed in 16 s, f = 70.6727. Structure annealed in 16 s, f = 67.9943. Structure annealed in 16 s, f = 70.2568. Structure annealed in 16 s, f = 54.0792. Structure annealed in 16 s, f = 69.3405. Structure annealed in 16 s, f = 81.7839. Structure annealed in 16 s, f = 61.9677. Structure annealed in 16 s, f = 51.8096. Structure annealed in 16 s, f = 74.5349. Structure annealed in 16 s, f = 116.852. Structure annealed in 16 s, f = 61.8358. Structure annealed in 16 s, f = 76.9379. Structure annealed in 16 s, f = 54.4960. Structure annealed in 16 s, f = 55.1827. Structure annealed in 16 s, f = 64.1255. Structure annealed in 16 s, f = 63.6935. Structure annealed in 17 s, f = 94.2329. Structure annealed in 16 s, f = 51.7521. Structure annealed in 16 s, f = 76.7722. Structure annealed in 17 s, f = 154.598. Structure annealed in 16 s, f = 61.2681. Structure annealed in 16 s, f = 51.7281. Structure annealed in 16 s, f = 70.5988. Structure annealed in 16 s, f = 62.0749. Structure annealed in 16 s, f = 72.8418. Structure annealed in 16 s, f = 77.2036. Structure annealed in 16 s, f = 95.3432. Structure annealed in 16 s, f = 80.9532. Structure annealed in 16 s, f = 54.1034. Structure annealed in 16 s, f = 49.1384. Structure annealed in 16 s, f = 50.8541. Structure annealed in 16 s, f = 61.8548. Structure annealed in 16 s, f = 61.3350. Structure annealed in 16 s, f = 88.6826. Structure annealed in 16 s, f = 82.8374. Structure annealed in 16 s, f = 62.8525. Structure annealed in 16 s, f = 47.8726. Structure annealed in 16 s, f = 77.7439. Structure annealed in 16 s, f = 62.5402. Structure annealed in 16 s, f = 87.1163. Structure annealed in 16 s, f = 50.0017. Structure annealed in 16 s, f = 51.0647. Structure annealed in 16 s, f = 60.7544. Structure annealed in 16 s, f = 91.3051. Structure annealed in 16 s, f = 61.8827. Structure annealed in 15 s, f = 87.2128. Structure annealed in 16 s, f = 77.8520. Structure annealed in 15 s, f = 49.3964. 100 structures finished in 210 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 47.87 6 52.1 1.63 43 30.0 0.56 18 257.4 30.32 2 49.14 12 51.2 1.61 32 24.6 0.53 22 298.3 40.13 3 49.40 11 53.1 1.44 41 28.4 0.51 21 283.3 24.08 4 50.00 8 56.8 1.40 34 29.6 0.49 19 275.3 31.33 5 50.09 8 54.9 1.53 45 32.4 0.73 26 318.0 30.28 6 50.14 13 54.3 1.34 30 27.9 0.65 26 318.8 37.85 7 50.59 11 61.6 1.17 41 31.0 0.45 27 339.9 32.72 8 50.85 9 51.9 1.71 37 27.3 0.58 23 323.4 26.47 9 51.06 12 54.0 1.57 29 24.8 0.57 20 273.9 29.44 10 51.73 11 54.5 1.44 42 29.2 0.71 24 296.3 37.57 11 51.75 10 56.9 1.47 39 28.9 0.56 17 246.1 21.73 12 51.81 13 54.1 1.33 33 31.0 0.64 26 325.5 38.88 13 53.05 16 57.0 1.35 46 31.9 0.56 20 255.9 31.08 14 53.96 12 56.9 1.20 53 36.2 0.61 21 271.4 30.40 15 54.01 13 59.4 1.34 37 29.3 0.53 24 295.1 27.02 16 54.08 14 58.3 1.35 29 26.8 0.52 26 364.4 29.35 17 54.10 11 60.6 1.25 47 32.5 0.51 27 348.9 34.74 18 54.50 13 58.7 1.63 56 32.4 0.49 23 294.1 37.54 19 55.09 10 60.7 1.19 59 36.6 0.56 26 332.7 28.58 20 55.18 9 62.3 1.28 44 30.8 0.57 22 321.8 36.94 Ave 51.92 11 56.5 1.41 41 30.1 0.57 23 302.0 31.82 +/- 2.13 2 3.3 0.16 8 3.1 0.07 3 32.1 5.00 Min 47.87 6 51.2 1.17 29 24.6 0.45 17 246.1 21.73 Max 55.18 16 62.3 1.71 59 36.6 0.73 27 364.4 40.13 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, 51 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, 862 upper limits, 2494 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 323 with multiple volume contributions : 233 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 458 with assignment : 579 with unique assignment : 365 with multiple assignment : 214 with reference assignment : 467 with identical reference assignment : 301 with compatible reference assignment : 156 with incompatible reference assignment : 8 with additional reference assignment : 2 with additional assignment : 114 Atoms with eliminated volume contribution > 2.5: HN ARG+ 52 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 HN TYR 87 5.0 HN GLU- 90 3.0 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 575 with multiple volume contributions : 397 eliminated by violation filter : 0 Peaks: selected : 1794 without assignment : 724 with assignment : 1070 with unique assignment : 680 with multiple assignment : 390 with reference assignment : 447 with identical reference assignment : 263 with compatible reference assignment : 106 with incompatible reference assignment : 32 with additional reference assignment : 46 with additional assignment : 669 Atoms with eliminated volume contribution > 2.5: HD3 PRO 43 2.9 HB2 ASP- 44 3.0 HA PRO 46 3.0 HB3 PRO 46 3.0 HG3 PRO 46 3.1 HB2 PHE 60 2.6 HA ASN 65 4.0 HB3 ASN 65 4.0 HD3 ARG+ 71 4.0 HA LEU 82 4.6 HB2 LEU 82 3.3 HB VAL 84 3.0 HA GLN 89 4.6 HB3 GLU- 90 6.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 66 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 51 with multiple assignment : 60 with reference assignment : 79 with identical reference assignment : 40 with compatible reference assignment : 39 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1347 of 4094 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.44E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2415 of 4094 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.31E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 332 of 4094 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.68E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 4094 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1287 of 3920 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 471 upper limits added, 0/4 at lower/upper bound, average 4.34 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 471 upper limits, 717 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 138 29.3% 4.00-4.99 A: 270 57.3% 5.00-5.99 A: 59 12.5% 6.00- A: 0 0.0% All: 471 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2308 of 3920 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.72E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 841 upper limits added, 4/21 at lower/upper bound, average 4.18 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 841 upper limits, 1288 assignments. - candid: caltab Distance constraints: -2.99 A: 39 4.6% 3.00-3.99 A: 280 33.3% 4.00-4.99 A: 417 49.6% 5.00-5.99 A: 105 12.5% 6.00- A: 0 0.0% All: 841 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 325 of 3920 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.77E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 95 upper limits added, 0/26 at lower/upper bound, average 4.97 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 95 upper limits, 192 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 8 8.4% 4.00-4.99 A: 32 33.7% 5.00-5.99 A: 54 56.8% 6.00- A: 0 0.0% All: 95 100.0% - candid: distance delete 192 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 471 upper limits, 717 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 841 upper limits, 1288 assignments. - candid: distance unique 261 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 95 upper limits, 192 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance multiple 350 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 782 upper limits, 1383 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.5% 3.00-3.99 A: 168 21.5% 4.00-4.99 A: 426 54.5% 5.00-5.99 A: 176 22.5% 6.00- A: 0 0.0% All: 782 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 782 upper limits, 1383 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 13 s, f = 74.8054. Structure annealed in 13 s, f = 89.9890. Structure annealed in 13 s, f = 89.2272. Structure annealed in 13 s, f = 91.7864. Structure annealed in 13 s, f = 93.8727. Structure annealed in 13 s, f = 91.7121. Structure annealed in 13 s, f = 80.3568. Structure annealed in 13 s, f = 92.5733. Structure annealed in 13 s, f = 78.0766. Structure annealed in 13 s, f = 120.272. Structure annealed in 13 s, f = 72.8667. Structure annealed in 13 s, f = 113.152. Structure annealed in 13 s, f = 109.592. Structure annealed in 13 s, f = 87.4932. Structure annealed in 13 s, f = 75.4256. Structure annealed in 13 s, f = 108.554. Structure annealed in 13 s, f = 83.8913. Structure annealed in 13 s, f = 85.9583. Structure annealed in 13 s, f = 85.5063. Structure annealed in 13 s, f = 91.1526. Structure annealed in 13 s, f = 97.6403. Structure annealed in 13 s, f = 115.857. Structure annealed in 13 s, f = 65.9824. Structure annealed in 13 s, f = 65.0546. Structure annealed in 13 s, f = 104.414. Structure annealed in 13 s, f = 83.0754. Structure annealed in 13 s, f = 103.600. Structure annealed in 13 s, f = 72.1684. Structure annealed in 13 s, f = 67.1353. Structure annealed in 13 s, f = 73.3935. Structure annealed in 13 s, f = 82.3620. Structure annealed in 13 s, f = 99.0975. Structure annealed in 13 s, f = 87.3333. Structure annealed in 13 s, f = 73.6300. Structure annealed in 13 s, f = 84.7005. Structure annealed in 13 s, f = 75.0662. Structure annealed in 13 s, f = 108.286. Structure annealed in 13 s, f = 93.6046. Structure annealed in 13 s, f = 74.2247. Structure annealed in 13 s, f = 76.6697. Structure annealed in 13 s, f = 112.668. Structure annealed in 13 s, f = 70.7216. Structure annealed in 13 s, f = 89.4824. Structure annealed in 13 s, f = 84.8953. Structure annealed in 13 s, f = 88.2425. Structure annealed in 13 s, f = 74.0468. Structure annealed in 13 s, f = 117.605. Structure annealed in 13 s, f = 94.0846. Structure annealed in 13 s, f = 92.4916. Structure annealed in 13 s, f = 101.376. Structure annealed in 13 s, f = 89.0855. Structure annealed in 13 s, f = 69.6019. Structure annealed in 13 s, f = 64.2285. Structure annealed in 13 s, f = 84.0141. Structure annealed in 13 s, f = 88.0511. Structure annealed in 13 s, f = 101.922. Structure annealed in 13 s, f = 87.6916. Structure annealed in 13 s, f = 92.7019. Structure annealed in 13 s, f = 92.1706. Structure annealed in 13 s, f = 99.4891. Structure annealed in 13 s, f = 105.983. Structure annealed in 13 s, f = 75.2532. Structure annealed in 13 s, f = 107.201. Structure annealed in 13 s, f = 103.338. Structure annealed in 13 s, f = 72.2713. Structure annealed in 13 s, f = 94.2529. Structure annealed in 13 s, f = 79.1726. Structure annealed in 13 s, f = 67.5385. Structure annealed in 13 s, f = 85.4254. Structure annealed in 13 s, f = 83.7702. Structure annealed in 13 s, f = 62.6960. Structure annealed in 13 s, f = 85.7553. Structure annealed in 13 s, f = 103.043. Structure annealed in 13 s, f = 82.0863. Structure annealed in 13 s, f = 76.5627. Structure annealed in 13 s, f = 87.2140. Structure annealed in 13 s, f = 80.1124. Structure annealed in 13 s, f = 85.2076. Structure annealed in 13 s, f = 76.6529. Structure annealed in 13 s, f = 73.9527. Structure annealed in 13 s, f = 75.1804. Structure annealed in 13 s, f = 97.4623. Structure annealed in 13 s, f = 123.709. Structure annealed in 13 s, f = 93.3080. Structure annealed in 13 s, f = 119.311. Structure annealed in 13 s, f = 91.3902. Structure annealed in 13 s, f = 79.5257. Structure annealed in 13 s, f = 75.6914. Structure annealed in 13 s, f = 82.1433. Structure annealed in 13 s, f = 75.6836. Structure annealed in 13 s, f = 88.4074. Structure annealed in 13 s, f = 96.0933. Structure annealed in 13 s, f = 65.1984. Structure annealed in 13 s, f = 112.452. Structure annealed in 13 s, f = 97.8406. Structure annealed in 13 s, f = 130.648. Structure annealed in 13 s, f = 95.9268. Structure annealed in 12 s, f = 70.7512. Structure annealed in 13 s, f = 68.9156. Structure annealed in 12 s, f = 87.5724. 100 structures finished in 172 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 62.63 36 63.6 1.61 55 35.6 0.52 26 288.5 16.25 2 64.23 38 66.6 1.62 46 34.2 0.51 22 316.3 23.95 3 65.05 35 65.2 1.64 58 36.4 0.69 20 274.4 18.03 4 65.20 35 62.2 1.58 61 38.0 0.61 20 284.1 21.78 5 65.98 41 64.7 1.51 48 34.1 0.73 28 360.9 29.60 6 67.14 43 62.7 1.50 54 37.4 0.72 25 325.8 22.10 7 67.54 39 63.3 1.63 62 40.2 0.68 26 323.5 27.92 8 68.92 39 64.0 1.42 58 38.4 0.75 26 358.9 42.77 9 69.60 46 68.1 1.36 56 35.4 0.72 28 356.1 25.10 10 70.72 37 66.6 1.63 73 43.5 0.74 26 317.2 19.43 11 70.75 39 64.3 1.39 71 43.5 0.61 30 408.2 27.33 12 72.17 39 66.6 1.38 64 42.5 0.63 22 327.9 29.52 13 72.27 40 65.6 1.91 71 44.3 0.62 28 337.2 23.96 14 72.87 32 66.1 1.56 61 41.1 0.77 24 336.5 36.61 15 73.39 41 69.2 1.66 61 37.4 0.71 26 380.5 29.89 16 73.63 46 70.2 1.32 53 40.8 0.63 26 361.4 27.83 17 73.95 43 70.0 1.72 63 39.3 0.69 25 311.8 28.38 18 74.05 30 63.2 3.00 61 39.4 0.82 19 279.7 32.07 19 74.22 35 59.0 2.72 57 39.5 0.53 20 332.7 46.30 20 74.81 41 69.8 1.80 54 38.0 0.67 23 366.0 35.11 Ave 69.96 39 65.6 1.70 59 39.0 0.67 25 332.4 28.20 +/- 3.77 4 2.9 0.42 7 3.0 0.08 3 34.4 7.51 Min 62.63 30 59.0 1.32 46 34.1 0.51 19 274.4 16.25 Max 74.81 46 70.2 3.00 73 44.3 0.82 30 408.2 46.30 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, 51 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, 782 upper limits, 1383 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 348 with multiple volume contributions : 208 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 460 with assignment : 577 with unique assignment : 388 with multiple assignment : 189 with reference assignment : 467 with identical reference assignment : 317 with compatible reference assignment : 138 with incompatible reference assignment : 11 with additional reference assignment : 1 with additional assignment : 111 Atoms with eliminated volume contribution > 2.5: HN GLY 48 3.0 HN ARG+ 52 3.0 HN ALA 57 3.0 HB2 PHE 60 2.5 HN GLU- 85 4.0 HN TYR 87 5.0 HN GLU- 90 3.0 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 615 with multiple volume contributions : 357 eliminated by violation filter : 0 Peaks: selected : 1794 without assignment : 722 with assignment : 1072 with unique assignment : 721 with multiple assignment : 351 with reference assignment : 447 with identical reference assignment : 267 with compatible reference assignment : 102 with incompatible reference assignment : 34 with additional reference assignment : 44 with additional assignment : 669 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.5 HD3 PRO 43 2.8 HB2 ASP- 44 3.0 HG3 PRO 46 3.0 HA LEU 50 2.7 HB2 PHE 60 3.1 HA ASN 65 4.0 HB3 ASN 65 4.0 HA LEU 82 4.7 HB2 LEU 82 2.9 HB VAL 84 3.0 QG2 VAL 84 3.0 HA GLN 89 6.5 HB3 GLU- 90 6.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 51 with multiple volume contributions : 60 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 117 with assignment : 110 with unique assignment : 56 with multiple assignment : 54 with reference assignment : 79 with identical reference assignment : 42 with compatible reference assignment : 36 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 HE1 HIS 75 3.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1298 of 3938 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.22E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2336 of 3938 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.08E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 304 of 3938 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3938 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1240 of 3776 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 464 upper limits added, 0/1 at lower/upper bound, average 4.25 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 464 upper limits, 663 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 163 35.1% 4.00-4.99 A: 261 56.2% 5.00-5.99 A: 36 7.8% 6.00- A: 0 0.0% All: 464 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2242 of 3776 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.27E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 826 upper limits added, 5/9 at lower/upper bound, average 4.06 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 826 upper limits, 1207 assignments. - candid: caltab Distance constraints: -2.99 A: 50 6.1% 3.00-3.99 A: 317 38.4% 4.00-4.99 A: 396 47.9% 5.00-5.99 A: 63 7.6% 6.00- A: 0 0.0% All: 826 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 294 of 3776 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.14E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 85 upper limits added, 0/0 at lower/upper bound, average 4.36 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 85 upper limits, 151 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.5% 3.00-3.99 A: 14 16.5% 4.00-4.99 A: 57 67.1% 5.00-5.99 A: 11 12.9% 6.00- A: 0 0.0% All: 85 100.0% - candid: distance delete 151 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 464 upper limits, 663 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 826 upper limits, 1207 assignments. - candid: distance unique 278 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 85 upper limits, 151 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: distance multiple 323 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 759 upper limits, 1243 assignments. - candid: caltab Distance constraints: -2.99 A: 15 2.0% 3.00-3.99 A: 215 28.3% 4.00-4.99 A: 444 58.5% 5.00-5.99 A: 85 11.2% 6.00- A: 0 0.0% All: 759 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 759 upper limits, 1243 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 13 s, f = 97.5367. Structure annealed in 12 s, f = 93.6288. Structure annealed in 13 s, f = 46.9758. Structure annealed in 13 s, f = 95.1182. Structure annealed in 13 s, f = 93.5360. Structure annealed in 13 s, f = 107.950. Structure annealed in 13 s, f = 55.3997. Structure annealed in 13 s, f = 58.6650. Structure annealed in 12 s, f = 89.3122. Structure annealed in 13 s, f = 61.6641. Structure annealed in 13 s, f = 104.399. Structure annealed in 12 s, f = 79.0726. Structure annealed in 13 s, f = 46.1019. Structure annealed in 13 s, f = 106.267. Structure annealed in 13 s, f = 49.8294. Structure annealed in 12 s, f = 50.7176. Structure annealed in 12 s, f = 46.6942. Structure annealed in 12 s, f = 67.7019. Structure annealed in 13 s, f = 120.053. Structure annealed in 13 s, f = 117.066. Structure annealed in 12 s, f = 56.5062. Structure annealed in 13 s, f = 101.896. Structure annealed in 13 s, f = 61.2523. Structure annealed in 13 s, f = 102.552. Structure annealed in 12 s, f = 91.7766. Structure annealed in 12 s, f = 59.8646. Structure annealed in 13 s, f = 105.998. Structure annealed in 13 s, f = 101.158. Structure annealed in 13 s, f = 47.9393. Structure annealed in 13 s, f = 85.1760. Structure annealed in 13 s, f = 52.1344. Structure annealed in 13 s, f = 95.5182. Structure annealed in 12 s, f = 99.3359. Structure annealed in 13 s, f = 50.6481. Structure annealed in 13 s, f = 101.351. Structure annealed in 13 s, f = 101.796. Structure annealed in 13 s, f = 136.399. Structure annealed in 13 s, f = 49.5518. Structure annealed in 13 s, f = 94.2751. Structure annealed in 13 s, f = 108.342. Structure annealed in 12 s, f = 81.5978. Structure annealed in 12 s, f = 53.6083. Structure annealed in 13 s, f = 95.2603. Structure annealed in 13 s, f = 80.8801. Structure annealed in 13 s, f = 53.2149. Structure annealed in 13 s, f = 91.5983. Structure annealed in 13 s, f = 49.6060. Structure annealed in 13 s, f = 85.4485. Structure annealed in 12 s, f = 56.2916. Structure annealed in 13 s, f = 112.778. Structure annealed in 12 s, f = 115.989. Structure annealed in 13 s, f = 53.9902. Structure annealed in 13 s, f = 95.3726. Structure annealed in 13 s, f = 53.7984. Structure annealed in 13 s, f = 47.4519. Structure annealed in 13 s, f = 96.5283. Structure annealed in 13 s, f = 137.953. Structure annealed in 12 s, f = 92.7705. Structure annealed in 12 s, f = 94.3098. Structure annealed in 12 s, f = 49.6716. Structure annealed in 13 s, f = 93.4911. Structure annealed in 13 s, f = 83.1690. Structure annealed in 12 s, f = 58.0547. Structure annealed in 13 s, f = 87.1673. Structure annealed in 12 s, f = 53.7443. Structure annealed in 13 s, f = 156.380. Structure annealed in 12 s, f = 57.3406. Structure annealed in 13 s, f = 94.4810. Structure annealed in 13 s, f = 120.475. Structure annealed in 13 s, f = 93.3297. Structure annealed in 13 s, f = 82.8024. Structure annealed in 13 s, f = 56.6757. Structure annealed in 12 s, f = 47.5679. Structure annealed in 13 s, f = 111.067. Structure annealed in 13 s, f = 132.955. Structure annealed in 13 s, f = 69.4163. Structure annealed in 13 s, f = 108.476. Structure annealed in 12 s, f = 42.0905. Structure annealed in 13 s, f = 91.8158. Structure annealed in 13 s, f = 96.7209. Structure annealed in 12 s, f = 88.1299. Structure annealed in 13 s, f = 63.8800. Structure annealed in 13 s, f = 68.6624. Structure annealed in 13 s, f = 56.6675. Structure annealed in 13 s, f = 87.3397. Structure annealed in 13 s, f = 81.9395. Structure annealed in 13 s, f = 54.1410. Structure annealed in 13 s, f = 63.1874. Structure annealed in 12 s, f = 74.6656. Structure annealed in 13 s, f = 90.1766. Structure annealed in 13 s, f = 88.4577. Structure annealed in 13 s, f = 108.131. Structure annealed in 13 s, f = 103.607. Structure annealed in 13 s, f = 50.9737. Structure annealed in 13 s, f = 102.776. Structure annealed in 13 s, f = 120.598. Structure annealed in 12 s, f = 56.5616. Structure annealed in 12 s, f = 94.0596. Structure annealed in 12 s, f = 125.289. Structure annealed in 12 s, f = 94.1991. 100 structures finished in 164 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 42.09 75 52.5 1.18 30 27.3 0.57 19 230.9 17.23 2 46.10 73 53.8 1.24 40 29.3 0.57 22 273.6 21.00 3 46.69 72 53.2 1.47 45 27.8 0.54 23 263.0 18.19 4 46.98 70 51.2 1.18 45 30.9 0.58 23 277.7 23.88 5 47.45 74 55.0 1.24 45 31.3 0.68 26 320.3 22.90 6 47.57 71 52.1 1.31 53 30.3 0.74 25 304.0 18.14 7 47.94 72 53.5 1.19 45 31.9 0.60 24 275.5 19.34 8 49.55 75 56.2 1.41 45 31.1 0.53 16 250.8 23.06 9 49.61 79 55.8 1.30 37 32.8 0.51 28 340.5 21.70 10 49.67 76 56.3 1.20 42 31.6 0.70 23 291.5 29.00 11 49.83 80 56.6 1.20 42 30.5 0.59 22 261.6 18.93 12 50.65 73 53.3 1.36 47 34.3 0.63 23 316.1 22.67 13 50.72 78 55.0 1.62 48 31.6 0.72 24 263.8 17.28 14 50.97 76 55.6 1.38 50 34.3 0.53 26 298.0 22.54 15 52.13 72 54.9 1.49 55 37.8 0.54 27 323.7 16.13 16 53.21 79 56.7 1.28 44 35.7 0.60 27 340.3 22.01 17 53.61 78 58.6 1.43 49 33.5 0.55 20 265.6 26.66 18 53.74 77 56.8 1.66 45 31.4 0.57 20 254.7 19.79 19 53.80 73 58.0 1.56 59 37.2 0.50 26 301.8 17.62 20 53.96 85 60.0 1.69 38 29.4 0.55 25 293.1 23.78 Ave 49.81 75 55.2 1.37 45 32.0 0.59 23 287.3 21.09 +/- 3.07 4 2.2 0.16 6 2.7 0.07 3 29.8 3.27 Min 42.09 70 51.2 1.18 30 27.3 0.50 16 230.9 16.13 Max 53.96 85 60.0 1.69 59 37.8 0.74 28 340.5 29.00 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, 51 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, 759 upper limits, 1243 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 389 with multiple volume contributions : 167 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 464 with assignment : 573 with unique assignment : 425 with multiple assignment : 148 with reference assignment : 467 with identical reference assignment : 342 with compatible reference assignment : 110 with incompatible reference assignment : 13 with additional reference assignment : 2 with additional assignment : 108 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 2.8 HN GLY 48 3.0 HN ARG+ 52 3.0 HN ALA 55 3.0 HN ALA 57 2.9 HB2 PHE 60 2.5 HN HIS 75 3.0 HN GLU- 85 4.0 HN TYR 87 5.0 HN GLU- 90 3.0 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 671 with multiple volume contributions : 301 eliminated by violation filter : 0 Peaks: selected : 1794 without assignment : 726 with assignment : 1068 with unique assignment : 768 with multiple assignment : 300 with reference assignment : 447 with identical reference assignment : 275 with compatible reference assignment : 93 with incompatible reference assignment : 35 with additional reference assignment : 44 with additional assignment : 665 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HA LEU 45 2.6 HB2 LEU 45 2.7 HA LEU 50 2.6 HB2 PHE 60 3.5 HA ASN 65 4.0 HB3 ASN 65 4.2 HB3 LEU 66 2.8 HG LEU 79 3.0 HA LEU 82 5.1 HB2 LEU 82 2.9 HB VAL 84 3.0 QG2 VAL 84 3.0 HA GLN 89 6.7 HB3 GLU- 90 6.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 61 with multiple volume contributions : 50 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 119 with assignment : 108 with unique assignment : 63 with multiple assignment : 45 with reference assignment : 79 with identical reference assignment : 48 with compatible reference assignment : 27 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 3.0 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1231 of 3734 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.94E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2216 of 3734 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.70E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 287 of 3734 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.52E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3734 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1197 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 463 upper limits added, 0/11 at lower/upper bound, average 4.45 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 463 upper limits, 619 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.6% 3.00-3.99 A: 104 22.5% 4.00-4.99 A: 272 58.7% 5.00-5.99 A: 84 18.1% 6.00- A: 0 0.0% All: 463 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2152 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.75E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 821 upper limits added, 4/28 at lower/upper bound, average 4.26 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 821 upper limits, 1112 assignments. - candid: caltab Distance constraints: -2.99 A: 32 3.9% 3.00-3.99 A: 238 29.0% 4.00-4.99 A: 419 51.0% 5.00-5.99 A: 131 16.0% 6.00- A: 0 0.0% All: 821 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 276 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.23E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 85 upper limits added, 0/0 at lower/upper bound, average 4.40 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 85 upper limits, 133 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.5% 3.00-3.99 A: 13 15.3% 4.00-4.99 A: 55 64.7% 5.00-5.99 A: 14 16.5% 6.00- A: 0 0.0% All: 85 100.0% - candid: distance delete 133 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 463 upper limits, 619 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 821 upper limits, 1112 assignments. - candid: distance unique 286 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 85 upper limits, 133 assignments. - candid: distance unique 17 duplicate distance constraints deleted. - candid: distance multiple 354 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 712 upper limits, 1052 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.4% 3.00-3.99 A: 130 18.3% 4.00-4.99 A: 403 56.6% 5.00-5.99 A: 169 23.7% 6.00- A: 0 0.0% All: 712 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 712 upper limits, 1052 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 12 s, f = 72.6607. Structure annealed in 12 s, f = 76.7372. Structure annealed in 12 s, f = 31.1910. Structure annealed in 12 s, f = 20.4375. Structure annealed in 12 s, f = 72.3359. Structure annealed in 12 s, f = 28.8506. Structure annealed in 12 s, f = 35.9710. Structure annealed in 12 s, f = 23.7725. Structure annealed in 12 s, f = 22.7392. Structure annealed in 12 s, f = 86.0974. Structure annealed in 12 s, f = 74.1948. Structure annealed in 12 s, f = 90.3378. Structure annealed in 12 s, f = 66.7647. Structure annealed in 12 s, f = 31.4283. Structure annealed in 12 s, f = 24.7648. Structure annealed in 12 s, f = 89.0004. Structure annealed in 12 s, f = 25.6740. Structure annealed in 12 s, f = 24.0187. Structure annealed in 12 s, f = 92.2552. Structure annealed in 12 s, f = 25.0626. Structure annealed in 12 s, f = 111.059. Structure annealed in 12 s, f = 104.142. Structure annealed in 12 s, f = 77.4696. Structure annealed in 12 s, f = 26.8980. Structure annealed in 12 s, f = 66.7327. Structure annealed in 12 s, f = 32.2670. Structure annealed in 12 s, f = 33.6482. Structure annealed in 12 s, f = 23.9448. Structure annealed in 12 s, f = 26.4627. Structure annealed in 12 s, f = 27.7704. Structure annealed in 12 s, f = 124.182. Structure annealed in 12 s, f = 23.3202. Structure annealed in 11 s, f = 23.2423. Structure annealed in 12 s, f = 28.8554. Structure annealed in 12 s, f = 38.5670. Structure annealed in 12 s, f = 38.0305. Structure annealed in 12 s, f = 27.2628. Structure annealed in 12 s, f = 30.3201. Structure annealed in 12 s, f = 31.8997. Structure annealed in 12 s, f = 79.3887. Structure annealed in 12 s, f = 23.0624. Structure annealed in 12 s, f = 78.1984. Structure annealed in 12 s, f = 24.9170. Structure annealed in 12 s, f = 81.2393. Structure annealed in 12 s, f = 22.6032. Structure annealed in 12 s, f = 95.6279. Structure annealed in 12 s, f = 25.9178. Structure annealed in 12 s, f = 77.8697. Structure annealed in 12 s, f = 26.9893. Structure annealed in 12 s, f = 34.9183. Structure annealed in 12 s, f = 35.2890. Structure annealed in 12 s, f = 24.7365. Structure annealed in 12 s, f = 26.8325. Structure annealed in 12 s, f = 81.8899. Structure annealed in 12 s, f = 27.6837. Structure annealed in 12 s, f = 44.7288. Structure annealed in 12 s, f = 28.4097. Structure annealed in 12 s, f = 56.6574. Structure annealed in 12 s, f = 27.3061. Structure annealed in 12 s, f = 28.8505. Structure annealed in 12 s, f = 73.3578. Structure annealed in 12 s, f = 23.7307. Structure annealed in 12 s, f = 34.2405. Structure annealed in 12 s, f = 22.3234. Structure annealed in 12 s, f = 46.1393. Structure annealed in 12 s, f = 72.2416. Structure annealed in 12 s, f = 71.6643. Structure annealed in 12 s, f = 30.2592. Structure annealed in 12 s, f = 29.7492. Structure annealed in 12 s, f = 35.5716. Structure annealed in 12 s, f = 23.9292. Structure annealed in 12 s, f = 56.6393. Structure annealed in 12 s, f = 27.6598. Structure annealed in 12 s, f = 77.0592. Structure annealed in 12 s, f = 31.7188. Structure annealed in 12 s, f = 79.3626. Structure annealed in 12 s, f = 86.3359. Structure annealed in 12 s, f = 29.5967. Structure annealed in 12 s, f = 26.3891. Structure annealed in 12 s, f = 23.2062. Structure annealed in 11 s, f = 26.4372. Structure annealed in 12 s, f = 84.1961. Structure annealed in 12 s, f = 21.2896. Structure annealed in 12 s, f = 103.094. Structure annealed in 12 s, f = 24.5203. Structure annealed in 12 s, f = 110.537. Structure annealed in 12 s, f = 110.058. Structure annealed in 12 s, f = 27.5023. Structure annealed in 12 s, f = 35.6832. Structure annealed in 12 s, f = 21.8380. Structure annealed in 12 s, f = 33.7912. Structure annealed in 12 s, f = 75.5862. Structure annealed in 12 s, f = 79.3337. Structure annealed in 12 s, f = 24.0208. Structure annealed in 12 s, f = 96.1061. Structure annealed in 12 s, f = 24.3443. Structure annealed in 11 s, f = 24.2533. Structure annealed in 11 s, f = 24.4552. Structure annealed in 11 s, f = 32.4441. Structure annealed in 11 s, f = 24.6046. 100 structures finished in 154 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 20.44 84 27.4 0.94 27 19.8 0.45 20 223.1 15.61 2 21.29 90 28.8 1.13 20 20.1 0.47 24 247.4 16.61 3 21.84 83 29.2 1.01 20 21.7 0.47 20 194.2 13.54 4 22.32 91 32.4 0.84 18 20.7 0.45 21 208.7 11.23 5 22.60 95 32.2 0.86 22 21.4 0.43 19 213.9 18.99 6 22.74 80 28.4 1.35 21 19.1 0.51 21 241.3 18.64 7 23.06 83 30.0 1.13 19 20.2 0.52 19 222.5 16.66 8 23.21 79 28.6 1.16 21 20.0 0.36 22 261.9 18.69 9 23.24 80 30.0 1.11 24 19.2 0.42 18 218.9 16.71 10 23.32 88 29.7 0.92 28 22.5 0.48 22 251.3 16.83 11 23.73 83 30.4 1.30 17 19.6 0.46 19 237.8 18.97 12 23.77 85 28.8 0.96 32 23.5 0.45 21 237.6 16.81 13 23.93 88 28.9 0.93 27 22.7 0.58 23 258.7 16.39 14 23.94 84 30.8 0.98 27 21.7 0.39 18 215.5 13.49 15 24.02 85 28.9 0.89 33 23.0 0.44 21 270.8 18.81 16 24.02 78 30.0 0.97 27 20.5 0.40 19 222.8 12.92 17 24.25 92 31.5 0.90 25 23.0 0.56 20 220.9 22.02 18 24.34 82 30.3 1.07 29 22.8 0.47 17 213.8 15.72 19 24.46 85 30.5 1.10 26 21.0 0.45 15 213.6 16.27 20 24.52 75 28.8 1.24 29 22.3 0.59 19 225.4 18.58 Ave 23.25 85 29.8 1.04 25 21.2 0.47 20 230.0 16.68 +/- 1.08 5 1.3 0.14 5 1.4 0.06 2 19.5 2.46 Min 20.44 75 27.4 0.84 17 19.1 0.36 15 194.2 11.23 Max 24.52 95 32.4 1.35 33 23.5 0.59 24 270.8 22.02 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, 51 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, 712 upper limits, 1052 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 414 with multiple volume contributions : 142 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 463 with assignment : 574 with unique assignment : 447 with multiple assignment : 127 with reference assignment : 467 with identical reference assignment : 355 with compatible reference assignment : 96 with incompatible reference assignment : 15 with additional reference assignment : 1 with additional assignment : 108 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 2.7 HN GLY 48 3.0 HN ARG+ 52 3.0 HN ALA 57 2.9 HN GLU- 85 3.9 HN TYR 87 5.0 HN GLU- 90 3.0 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 724 with multiple volume contributions : 248 eliminated by violation filter : 0 Peaks: selected : 1794 without assignment : 730 with assignment : 1064 with unique assignment : 809 with multiple assignment : 255 with reference assignment : 447 with identical reference assignment : 285 with compatible reference assignment : 82 with incompatible reference assignment : 36 with additional reference assignment : 44 with additional assignment : 661 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.2 HD3 PRO 43 3.5 HB2 ASP- 44 3.0 HA LEU 45 2.6 HB2 LEU 45 2.7 HA LEU 50 2.7 HB2 PHE 60 3.1 HG12 ILE 61 2.6 HA ASN 65 4.0 HB3 ASN 65 4.8 HB3 LEU 66 2.8 HG LEU 79 2.9 HA LEU 82 5.2 HB2 LEU 82 2.8 HB VAL 84 3.0 QG2 VAL 84 3.0 HA GLN 89 6.6 HB3 GLU- 90 5.9 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 68 with multiple volume contributions : 43 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 119 with assignment : 108 with unique assignment : 69 with multiple assignment : 39 with reference assignment : 79 with identical reference assignment : 52 with compatible reference assignment : 23 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 2.9 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1186 of 3597 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.19E+08 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2137 of 3597 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.40E+08 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 274 of 3597 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.82E+08 set for 964 atoms. - candid: peaks unassign ** Assignment of 3597 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1159 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.61E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 460 upper limits added, 0/39 at lower/upper bound, average 4.66 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 460 upper limits, 578 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 47 10.2% 4.00-4.99 A: 270 58.7% 5.00-5.99 A: 143 31.1% 6.00- A: 0 0.0% All: 460 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 2094 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.12E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 832 upper limits added, 0/166 at lower/upper bound, average 4.76 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 832 upper limits, 1065 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.7% 3.00-3.99 A: 125 15.0% 4.00-4.99 A: 345 41.5% 5.00-5.99 A: 356 42.8% 6.00- A: 0 0.0% All: 832 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 266 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.01E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 84 upper limits added, 0/10 at lower/upper bound, average 4.76 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 84 upper limits, 122 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.2% 3.00-3.99 A: 9 10.7% 4.00-4.99 A: 43 51.2% 5.00-5.99 A: 31 36.9% 6.00- A: 0 0.0% All: 84 100.0% - candid: distance delete 122 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 460 upper limits, 578 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 832 upper limits, 1065 assignments. - candid: distance unique 307 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 84 upper limits, 122 assignments. - candid: distance unique 19 duplicate distance constraints deleted. - candid: distance multiple 394 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 656 upper limits, 895 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 49 7.5% 4.00-4.99 A: 272 41.5% 5.00-5.99 A: 333 50.8% 6.00- A: 0 0.0% All: 656 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 656 upper limits, 895 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 11 s, f = 47.0720. Structure annealed in 11 s, f = 15.1401. Structure annealed in 11 s, f = 20.7773. Structure annealed in 11 s, f = 18.3491. Structure annealed in 11 s, f = 19.0800. Structure annealed in 11 s, f = 20.5533. Structure annealed in 11 s, f = 55.1642. Structure annealed in 11 s, f = 15.2616. Structure annealed in 11 s, f = 19.6913. Structure annealed in 11 s, f = 19.4984. Structure annealed in 11 s, f = 18.4820. Structure annealed in 11 s, f = 16.5723. Structure annealed in 11 s, f = 56.9891. Structure annealed in 11 s, f = 25.0442. Structure annealed in 11 s, f = 78.4969. Structure annealed in 11 s, f = 19.0617. Structure annealed in 11 s, f = 16.8621. Structure annealed in 11 s, f = 84.4813. Structure annealed in 11 s, f = 56.3802. Structure annealed in 11 s, f = 21.5522. Structure annealed in 11 s, f = 19.2745. Structure annealed in 11 s, f = 20.4625. Structure annealed in 11 s, f = 21.8501. Structure annealed in 11 s, f = 21.9500. Structure annealed in 11 s, f = 20.9238. Structure annealed in 11 s, f = 18.7131. Structure annealed in 11 s, f = 15.8844. Structure annealed in 11 s, f = 27.4224. Structure annealed in 11 s, f = 47.0473. Structure annealed in 11 s, f = 16.9786. Structure annealed in 11 s, f = 25.8665. Structure annealed in 11 s, f = 18.7215. Structure annealed in 11 s, f = 88.3821. Structure annealed in 11 s, f = 16.6641. Structure annealed in 11 s, f = 48.3035. Structure annealed in 11 s, f = 16.6284. Structure annealed in 11 s, f = 49.0362. Structure annealed in 11 s, f = 31.9465. Structure annealed in 11 s, f = 54.4788. Structure annealed in 11 s, f = 56.2661. Structure annealed in 11 s, f = 62.9173. Structure annealed in 11 s, f = 49.9245. Structure annealed in 11 s, f = 17.3570. Structure annealed in 11 s, f = 18.9174. Structure annealed in 11 s, f = 16.3675. Structure annealed in 11 s, f = 22.4918. Structure annealed in 11 s, f = 15.4990. Structure annealed in 11 s, f = 21.8750. Structure annealed in 11 s, f = 16.1818. Structure annealed in 11 s, f = 53.7677. Structure annealed in 11 s, f = 24.2583. Structure annealed in 11 s, f = 53.4817. Structure annealed in 11 s, f = 94.1913. Structure annealed in 11 s, f = 22.6551. Structure annealed in 11 s, f = 27.0580. Structure annealed in 11 s, f = 16.6332. Structure annealed in 11 s, f = 14.7235. Structure annealed in 11 s, f = 18.8518. Structure annealed in 11 s, f = 20.6508. Structure annealed in 11 s, f = 50.4726. Structure annealed in 11 s, f = 18.2705. Structure annealed in 11 s, f = 70.6453. Structure annealed in 11 s, f = 19.0420. Structure annealed in 11 s, f = 53.3315. Structure annealed in 11 s, f = 18.0608. Structure annealed in 11 s, f = 28.4143. Structure annealed in 11 s, f = 18.8543. Structure annealed in 11 s, f = 62.5199. Structure annealed in 11 s, f = 19.1483. Structure annealed in 11 s, f = 20.2788. Structure annealed in 11 s, f = 16.3585. Structure annealed in 11 s, f = 22.4361. Structure annealed in 11 s, f = 17.2170. Structure annealed in 11 s, f = 46.4951. Structure annealed in 11 s, f = 17.6521. Structure annealed in 11 s, f = 66.5740. Structure annealed in 11 s, f = 49.1652. Structure annealed in 11 s, f = 18.5318. Structure annealed in 11 s, f = 24.8803. Structure annealed in 11 s, f = 18.0899. Structure annealed in 11 s, f = 56.9757. Structure annealed in 11 s, f = 24.6651. Structure annealed in 11 s, f = 61.3949. Structure annealed in 11 s, f = 21.2328. Structure annealed in 11 s, f = 19.2394. Structure annealed in 11 s, f = 33.8142. Structure annealed in 11 s, f = 54.4509. Structure annealed in 11 s, f = 22.2168. Structure annealed in 11 s, f = 26.3424. Structure annealed in 11 s, f = 16.9091. Structure annealed in 11 s, f = 57.1972. Structure annealed in 11 s, f = 35.6495. Structure annealed in 11 s, f = 61.5174. Structure annealed in 11 s, f = 59.0496. Structure annealed in 11 s, f = 64.8679. Structure annealed in 11 s, f = 17.2151. Structure annealed in 11 s, f = 16.3708. Structure annealed in 10 s, f = 26.4748. Structure annealed in 11 s, f = 19.9344. Structure annealed in 10 s, f = 21.0136. 100 structures finished in 145 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 14.72 52 18.3 1.14 12 14.4 0.37 23 214.5 10.73 2 15.14 66 21.0 1.01 16 15.2 0.38 16 191.4 12.36 3 15.26 60 19.6 1.15 15 15.9 0.39 16 189.4 15.14 4 15.50 49 18.0 1.18 16 14.1 0.50 17 213.6 16.01 5 15.88 54 19.4 1.33 15 15.6 0.39 12 168.7 15.70 6 16.18 57 19.8 1.27 14 14.7 0.47 18 204.5 15.46 7 16.36 64 21.3 1.15 14 17.3 0.48 14 172.0 13.38 8 16.37 54 19.0 1.04 19 17.1 0.43 17 211.6 17.17 9 16.37 61 20.4 1.25 14 16.0 0.35 18 200.7 16.34 10 16.57 51 18.4 1.14 19 16.4 0.48 18 227.4 13.53 11 16.63 54 20.9 1.03 14 15.2 0.42 16 184.2 13.61 12 16.63 55 19.0 1.01 17 18.0 0.45 17 206.0 14.17 13 16.66 50 19.9 1.04 16 15.4 0.40 12 163.1 17.15 14 16.86 60 20.6 1.11 15 16.6 0.45 16 212.2 22.27 15 16.91 53 20.1 1.40 13 15.2 0.41 16 172.2 15.50 16 16.98 60 19.6 1.22 17 18.3 0.46 16 186.7 15.57 17 17.22 51 19.6 1.35 14 16.3 0.48 18 206.9 17.67 18 17.22 53 19.9 1.50 15 13.6 0.42 16 185.2 14.89 19 17.36 56 20.4 0.99 14 18.4 0.47 22 240.2 14.09 20 17.65 47 18.1 1.22 16 16.6 0.51 21 229.1 20.67 Ave 16.42 55 19.7 1.18 15 16.0 0.44 17 199.0 15.57 +/- 0.76 5 1.0 0.14 2 1.3 0.04 3 20.9 2.57 Min 14.72 47 18.0 0.99 12 13.6 0.35 12 163.1 10.73 Max 17.65 66 21.3 1.50 19 18.4 0.51 23 240.2 22.27 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, 51 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, 656 upper limits, 895 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 11 not found in chemical shift list. *** 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 70 not found in chemical shift list. *** WARNING: Assignment of peak 71 not found in chemical shift list. *** 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 113 not found in chemical shift list. *** WARNING: Assignment of peak 114 not found in chemical shift list. *** WARNING: Assignment of peak 115 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 164 not found in chemical shift list. *** WARNING: Assignment of peak 166 not found in chemical shift list. *** WARNING: Assignment of peak 172 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 198 not found in chemical shift list. *** WARNING: Assignment of peak 199 not found in chemical shift list. *** WARNING: Assignment of peak 200 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 231 not found in chemical shift list. *** WARNING: Assignment of peak 232 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 238 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 262 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 301 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 357 not found in chemical shift list. *** WARNING: Assignment of peak 358 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 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 368 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 373 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 384 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 391 not found in chemical shift list. *** WARNING: Assignment of peak 392 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 398 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 401 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 408 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 431 not found in chemical shift list. *** WARNING: Assignment of peak 435 not found in chemical shift list. *** WARNING: Assignment of peak 439 not found in chemical shift list. *** WARNING: Assignment of peak 440 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 453 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 456 not found in chemical shift list. *** WARNING: Assignment of peak 457 not found in chemical shift list. *** WARNING: Assignment of peak 461 not found in chemical shift list. *** WARNING: Assignment of peak 463 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 519 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 552 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 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 567 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 574 not found in chemical shift list. *** WARNING: Assignment of peak 576 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 605 not found in chemical shift list. *** WARNING: Assignment of peak 606 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 609 not found in chemical shift list. *** WARNING: Assignment of peak 611 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 628 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 632 not found in chemical shift list. *** WARNING: Assignment of peak 633 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 647 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 681 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 684 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 703 not found in chemical shift list. *** WARNING: Assignment of peak 704 not found in chemical shift list. *** WARNING: Assignment of peak 705 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 822 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 922 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 929 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 968 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 982 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 1089 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 1138 not found in chemical shift list. *** 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 1251 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 1531 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 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 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 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1765 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 2085 not found in chemical shift list. *** WARNING: Assignment of peak 2086 not found in chemical shift list. *** WARNING: Assignment of peak 2087 not found in chemical shift list. *** WARNING: Assignment of peak 2088 not found in chemical shift list. *** WARNING: Assignment of peak 2089 not found in chemical shift list. *** WARNING: Assignment of peak 2090 not found in chemical shift list. *** WARNING: Assignment of peak 2093 not found in chemical shift list. *** WARNING: Assignment of peak 2122 not found in chemical shift list. *** WARNING: Assignment of peak 2123 not found in chemical shift list. *** WARNING: Assignment of peak 2150 not found in chemical shift list. *** WARNING: Assignment of peak 2151 not found in chemical shift list. Peak list "c13no.peaks" read, 1794 peaks, 447 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 36. *** WARNING: Illegal residue number 38. *** WARNING: Illegal residue number 39. *** WARNING: Illegal residue number 91. *** WARNING: Illegal residue number 92. *** WARNING: Illegal residue number 93. *** WARNING: Illegal residue number 94. *** WARNING: Illegal residue number 95. *** WARNING: Illegal residue number 96. *** WARNING: Illegal residue number 97. *** WARNING: Illegal residue number 98. *** WARNING: Illegal residue number 99. *** WARNING: Illegal residue number 100. *** WARNING: Illegal residue number 101. *** WARNING: Illegal residue number 102. *** 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, 529 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 3058 peaks set. - candid:loadlists: peaks select none 0 of 3058 peaks, 0 of 3058 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3058 peaks deleted. - candid:loadlists: peaks select "! *, *" 3058 of 3058 peaks, 3058 of 3058 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 : 65 without assignment possibility : 416 with one assignment possibility : 72 with multiple assignment possibilities : 484 with given assignment possibilities : 0 with unique volume contribution : 556 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 474 with assignment : 563 with unique assignment : 563 with multiple assignment : 0 with reference assignment : 467 with identical reference assignment : 425 with compatible reference assignment : 0 with incompatible reference assignment : 39 with additional reference assignment : 3 with additional assignment : 99 Atoms with eliminated volume contribution > 2.5: HN PHE 41 3.0 HN ASP- 42 3.0 HG3 PRO 46 3.0 HN GLY 48 3.0 HN ARG+ 52 3.0 HN ALA 57 3.5 HB2 PHE 60 2.7 HN ILE 61 2.9 HN LYS+ 67 3.7 HN GLU- 85 4.0 HN TYR 87 5.0 HN GLU- 90 2.6 Peaks: selected : 1794 with diagonal assignment : 172 without assignment possibility : 650 with one assignment possibility : 116 with multiple assignment possibilities : 856 with given assignment possibilities : 0 with unique volume contribution : 963 with multiple volume contributions : 0 eliminated by violation filter : 9 Peaks: selected : 1794 without assignment : 745 with assignment : 1049 with unique assignment : 1049 with multiple assignment : 0 with reference assignment : 447 with identical reference assignment : 341 with compatible reference assignment : 0 with incompatible reference assignment : 62 with additional reference assignment : 44 with additional assignment : 646 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.1 HB2 ASP- 44 2.6 HA LEU 45 2.6 HB2 LEU 45 2.9 HG3 PRO 46 3.1 HA LEU 50 2.8 HB2 PHE 60 3.0 HG12 ILE 61 2.5 HA ASN 65 4.0 HB3 ASN 65 3.9 HD3 ARG+ 71 3.7 HA LYS+ 76 2.6 HA GLN 81 3.0 HA LEU 82 3.9 HB2 LEU 82 3.7 QG2 VAL 84 2.9 HB2 TYR 87 2.8 HA GLN 89 5.7 HB3 GLU- 90 6.9 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 111 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 121 with assignment : 106 with unique assignment : 106 with multiple assignment : 0 with reference assignment : 79 with identical reference assignment : 66 with compatible reference assignment : 0 with incompatible reference assignment : 11 with additional reference assignment : 2 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.6 HE1 HIS 75 3.9 QD TYR 87 3.1 - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1037 of 3058 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.01E+08 set for 964 atoms. - candid: peaks select " ** list=2" 1794 of 3058 peaks, 1794 of 3058 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.04E+08 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3058 peaks, 227 of 3058 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.08E+08 set for 964 atoms. - candid: peaks unassign ** Assignment of 3058 peaks deleted. - candid: peaks select ** 3058 of 3058 peaks, 3058 of 3058 assignments selected. - candid: peaks select " ** list=1" 1037 of 3058 peaks, 1037 of 3058 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1037 peaks, 515 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 2.76E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 450 upper limits added, 0/43 at lower/upper bound, average 4.69 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 450 upper limits, 450 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 41 9.1% 4.00-4.99 A: 270 60.0% 5.00-5.99 A: 139 30.9% 6.00- A: 0 0.0% All: 450 100.0% - candid: peaks select " ** list=2" 1794 of 3058 peaks, 1794 of 3058 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1794 peaks, 982 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1794 peaks, 447 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.66E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 810 upper limits added, 0/226 at lower/upper bound, average 4.88 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 810 upper limits, 810 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.6% 3.00-3.99 A: 90 11.1% 4.00-4.99 A: 291 35.9% 5.00-5.99 A: 424 52.3% 6.00- A: 0 0.0% All: 810 100.0% - candid: peaks select " ** list=3" 227 of 3058 peaks, 227 of 3058 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 93 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 3.81E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 81 upper limits added, 0/30 at lower/upper bound, average 5.09 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 81 upper limits, 81 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 6.2% 4.00-4.99 A: 18 22.2% 5.00-5.99 A: 58 71.6% 6.00- A: 0 0.0% All: 81 100.0% - candid: distance delete 81 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 450 upper limits, 450 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 810 upper limits, 810 assignments. - candid: distance unique 375 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 81 upper limits, 81 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance multiple 349 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 590 upper limits, 590 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 41 6.9% 4.00-4.99 A: 220 37.3% 5.00-5.99 A: 327 55.4% 6.00- A: 0 0.0% All: 590 100.0% - 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, 51 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 590 upper limits, 590 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 59 constraints for 59 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 43928). Structure annealed in 10 s, f = 12.5778. Structure annealed in 10 s, f = 11.0507. Structure annealed in 10 s, f = 44.6986. Structure annealed in 10 s, f = 19.3000. Structure annealed in 10 s, f = 18.1498. Structure annealed in 10 s, f = 13.7435. Structure annealed in 10 s, f = 11.9177. Structure annealed in 10 s, f = 11.4348. Structure annealed in 10 s, f = 47.4555. Structure annealed in 9 s, f = 12.6923. Structure annealed in 10 s, f = 70.2280. Structure annealed in 10 s, f = 11.7808. Structure annealed in 10 s, f = 9.45346. Structure annealed in 10 s, f = 72.0645. Structure annealed in 10 s, f = 15.8203. Structure annealed in 10 s, f = 9.36372. Structure annealed in 10 s, f = 56.0508. Structure annealed in 10 s, f = 9.81284. Structure annealed in 10 s, f = 9.89305. Structure annealed in 10 s, f = 52.2841. Structure annealed in 10 s, f = 13.3558. Structure annealed in 10 s, f = 11.7835. Structure annealed in 10 s, f = 9.04829. Structure annealed in 10 s, f = 9.24312. Structure annealed in 10 s, f = 15.7376. Structure annealed in 10 s, f = 12.2900. Structure annealed in 9 s, f = 8.13999. Structure annealed in 9 s, f = 11.5878. Structure annealed in 10 s, f = 63.6421. Structure annealed in 10 s, f = 10.8676. Structure annealed in 9 s, f = 9.59954. Structure annealed in 10 s, f = 11.4863. Structure annealed in 10 s, f = 80.1309. Structure annealed in 10 s, f = 12.4770. Structure annealed in 10 s, f = 87.9051. Structure annealed in 10 s, f = 10.2251. Structure annealed in 10 s, f = 55.8426. Structure annealed in 10 s, f = 11.5560. Structure annealed in 10 s, f = 14.8692. Structure annealed in 10 s, f = 10.6128. Structure annealed in 10 s, f = 13.5149. Structure annealed in 10 s, f = 12.0179. Structure annealed in 10 s, f = 12.9144. Structure annealed in 10 s, f = 11.2572. Structure annealed in 10 s, f = 49.9387. Structure annealed in 10 s, f = 68.9052. Structure annealed in 10 s, f = 20.1475. Structure annealed in 10 s, f = 10.1506. Structure annealed in 9 s, f = 11.9454. Structure annealed in 10 s, f = 11.2892. Structure annealed in 10 s, f = 40.7826. Structure annealed in 10 s, f = 20.0820. Structure annealed in 10 s, f = 11.4813. Structure annealed in 10 s, f = 10.0922. Structure annealed in 10 s, f = 11.1834. Structure annealed in 10 s, f = 11.0406. Structure annealed in 9 s, f = 21.0668. Structure annealed in 9 s, f = 11.8200. Structure annealed in 10 s, f = 15.9213. Structure annealed in 10 s, f = 19.4714. Structure annealed in 10 s, f = 13.5662. Structure annealed in 10 s, f = 51.1212. Structure annealed in 10 s, f = 9.19378. Structure annealed in 10 s, f = 11.6015. Structure annealed in 9 s, f = 14.2915. Structure annealed in 9 s, f = 9.14115. Structure annealed in 10 s, f = 8.64296. Structure annealed in 10 s, f = 57.2379. Structure annealed in 10 s, f = 12.0731. Structure annealed in 10 s, f = 11.0934. Structure annealed in 10 s, f = 38.5691. Structure annealed in 10 s, f = 9.61455. Structure annealed in 10 s, f = 12.6173. Structure annealed in 9 s, f = 13.7527. Structure annealed in 10 s, f = 56.1643. Structure annealed in 10 s, f = 16.1789. Structure annealed in 10 s, f = 13.3088. Structure annealed in 10 s, f = 9.95379. Structure annealed in 10 s, f = 11.5437. Structure annealed in 10 s, f = 65.4234. Structure annealed in 10 s, f = 11.1055. Structure annealed in 10 s, f = 11.3334. Structure annealed in 10 s, f = 17.2274. Structure annealed in 10 s, f = 10.5814. Structure annealed in 10 s, f = 10.5312. Structure annealed in 10 s, f = 9.93257. Structure annealed in 10 s, f = 13.1314. Structure annealed in 10 s, f = 8.74524. Structure annealed in 10 s, f = 64.0484. Structure annealed in 10 s, f = 42.0900. Structure annealed in 10 s, f = 11.7118. Structure annealed in 10 s, f = 12.2664. Structure annealed in 10 s, f = 64.8953. Structure annealed in 9 s, f = 12.5093. Structure annealed in 10 s, f = 32.0854. Structure annealed in 10 s, f = 9.12039. Structure annealed in 9 s, f = 9.77687. Structure annealed in 10 s, f = 10.3299. Structure annealed in 10 s, f = 55.1604. Structure annealed in 9 s, f = 12.9121. 100 structures finished in 126 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 8.14 36 11.6 0.91 5 8.9 0.48 7 124.6 14.50 2 8.64 42 13.1 0.92 7 9.5 0.43 9 104.7 9.33 3 8.75 41 13.7 0.91 5 10.1 0.38 8 100.9 10.88 4 9.05 45 13.4 0.91 6 9.7 0.40 11 152.3 14.08 5 9.12 38 13.6 0.91 8 10.5 0.42 8 124.5 12.10 6 9.14 37 13.1 0.91 7 10.2 0.41 11 161.5 12.87 7 9.19 36 12.8 0.91 10 10.8 0.32 9 127.8 11.83 8 9.24 40 13.3 0.96 6 9.3 0.31 11 132.1 14.98 9 9.36 43 14.8 0.94 5 10.1 0.47 8 115.5 11.26 10 9.45 40 13.9 0.91 11 10.3 0.40 10 103.6 13.12 11 9.60 38 13.2 0.92 9 10.7 0.39 11 140.8 14.14 12 9.61 41 14.6 0.97 4 10.2 0.43 8 110.4 9.85 13 9.78 42 13.7 0.91 8 10.4 0.44 14 145.0 13.48 14 9.81 44 14.9 0.91 5 10.9 0.38 8 131.1 14.09 15 9.89 36 12.8 0.90 7 11.6 0.29 11 163.6 13.87 16 9.93 47 14.2 0.93 11 11.3 0.37 7 139.8 12.98 17 9.95 38 14.1 0.91 8 12.0 0.38 12 128.8 10.78 18 10.09 49 14.2 0.91 10 11.6 0.38 11 159.2 16.81 19 10.15 44 14.7 0.92 8 10.9 0.38 11 147.6 14.66 20 10.23 40 14.2 0.92 5 9.4 0.36 10 160.7 13.23 Ave 9.46 41 13.7 0.92 7 10.4 0.39 10 133.7 12.94 +/- 0.54 4 0.8 0.02 2 0.8 0.05 2 19.7 1.82 Min 8.14 36 11.6 0.90 4 8.9 0.29 7 100.9 9.33 Max 10.23 49 14.9 0.97 11 12.0 0.48 14 163.6 16.81 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 01:07:17