05-Jan-2005 22:30:35 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, 530 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 CD PRO 43 45.901 46.500 52.600 NE ARG+ 52 110.919 78.960 89.300 CG LEU 54 29.567 21.800 29.500 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 CD1 ILE 61 28.079 8.000 18.000 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 CE LYS+ 76 44.735 38.700 44.100 10 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, 530 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 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 153 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, 1806 peaks, 451 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 43 45.901 51.011 5.115 4 CB PRO 43 32.966 32.463 8.254 6 HB2 PRO 43 2.347 2.333 0.201 7 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 CG PRO 46 27.876 27.581 1.120 5 HG3 PRO 46 2.045 1.988 0.186 8 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 CG LEU 54 29.567 27.872 1.695 5 CD2 LEU 54 26.821 23.416 3.405 4 CB ALA 55 19.278 60.965 41.687 4 CG ARG+ 58 26.977 21.811 5.166 1 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 CD1 ILE 61 28.079 14.076 14.003 13 CA THR 64 66.998 57.728 9.270 3 QG2 THR 64 1.178 1.224 0.048 4 CG2 THR 64 22.213 19.743 2.470 2 CG LEU 66 27.944 26.647 1.297 14 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 CA HIS 69 60.757 60.054 0.731 3 CD ARG+ 71 43.731 44.133 0.402 6 CE LYS+ 76 44.735 42.383 2.352 1 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 22.896 25.030 2.134 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 SER 88 61.449 64.485 3.036 1 CB GLN 89 29.452 28.994 0.458 3 46 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 -5.166 CG ARG+ 58 74 3 -0.486 CG2 THR 68 146 1 0.048 QG2 THR 64 146 2 0.045 QG2 THR 64 146 3 -2.470 CG2 THR 64 180 3 -0.731 CA HIS 69 181 3 -0.703 CA HIS 69 182 3 -0.669 CA HIS 69 187 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 50 325 3 -14.003 CD1 ILE 61 326 3 -13.993 CD1 ILE 61 329 3 -13.979 CD1 ILE 61 330 3 -13.971 CD1 ILE 61 335 1 0.174 HB3 ASP- 44 335 2 -0.040 HA ASP- 44 397 3 5.105 CD PRO 43 406 3 5.115 CD PRO 43 420 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+ 52 634 3 -0.503 CB PRO 43 639 3 0.434 CB LYS+ 77 738 1 0.157 HG3 PRO 46 738 2 0.186 HG3 PRO 46 738 3 1.120 CG PRO 46 739 3 -0.458 CB GLN 89 755 3 -1.695 CG LEU 54 768 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 68 817 3 -1.250 CG LEU 66 818 3 -1.246 CG LEU 66 819 3 -1.297 CG LEU 66 835 2 0.037 HA THR 68 837 2 0.037 HA THR 68 881 1 -0.788 HB3 LEU 54 914 3 -3.405 CD2 LEU 54 915 3 -3.329 CD2 LEU 54 930 3 3.036 CB SER 88 955 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 1153 3 -13.993 CD1 ILE 61 1164 3 -1.297 CG LEU 66 1165 3 -1.297 CG LEU 66 1175 3 -0.503 CB PRO 43 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 1252 3 41.687 CB ALA 55 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 1295 3 -0.503 CB PRO 43 1305 3 5.105 CD PRO 43 1306 3 5.115 CD PRO 43 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 1311 1 0.201 HB2 PRO 43 1311 2 0.199 HB2 PRO 43 1311 3 8.254 CB PRO 43 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 1350 3 -3.405 CD2 LEU 54 1351 3 -3.405 CD2 LEU 54 1357 3 -1.695 CG LEU 54 1358 3 -1.695 CG LEU 54 1359 3 -1.695 CG 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 2.134 CD2 LEU 82 1366 1 0.037 HA LEU 82 1366 2 0.033 QD2 LEU 82 1366 3 2.134 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 0.520 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 1404 3 -9.270 CA THR 64 1406 2 0.045 QG2 THR 64 1406 3 -2.470 CG2 THR 64 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 1443 3 -2.352 CE LYS+ 76 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 1647 3 -1.250 CG LEU 66 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 1895 3 -1.297 CG LEU 66 1896 3 -1.297 CG LEU 66 1897 3 -1.297 CG LEU 66 1900 3 -1.297 CG LEU 66 1901 3 -1.297 CG LEU 66 1902 3 -1.297 CG LEU 66 1903 3 -1.297 CG LEU 66 1904 3 -1.297 CG LEU 66 2033 2 0.037 HA THR 68 2042 3 -0.503 CB PRO 43 2043 3 -0.503 CB PRO 43 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 2134 3 -1.695 CG LEU 54 2158 3 -14.003 CD1 ILE 61 2159 3 -13.993 CD1 ILE 61 2160 3 -14.003 CD1 ILE 61 2161 3 -14.003 CD1 ILE 61 2162 3 -14.003 CD1 ILE 61 2163 3 -14.003 CD1 ILE 61 2164 3 -14.003 CD1 ILE 61 2165 3 -14.003 CD1 ILE 61 2168 3 -9.270 CA THR 64 2169 3 -9.270 CA THR 64 2191 2 0.063 HB3 ARG+ 78 2192 2 0.063 HB3 ARG+ 78 248 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, 530 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 2007 of 5908 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 8.03E+06 set for 964 atoms. - candid: peaks calibrate " ** list=1" 474 upper limits added, 0/0 at lower/upper bound, average 3.87 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 474 upper limits, 1440 assignments. - candid: caltab Distance constraints: -2.99 A: 15 3.2% 3.00-3.99 A: 272 57.4% 4.00-4.99 A: 184 38.8% 5.00-5.99 A: 3 0.6% 6.00- A: 0 0.0% All: 474 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 3465 of 5908 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.85E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 812 upper limits added, 10/4 at lower/upper bound, average 3.80 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 812 upper limits, 2402 assignments. - candid: caltab Distance constraints: -2.99 A: 90 11.1% 3.00-3.99 A: 407 50.1% 4.00-4.99 A: 294 36.2% 5.00-5.99 A: 19 2.3% 6.00- A: 0 0.0% All: 812 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 436 of 5908 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.88E+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, 308 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 308 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 474 upper limits, 1440 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 812 upper limits, 2402 assignments. - candid: distance unique 56 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 100 upper limits, 308 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 175 of 1322 distance constraints, 432 of 4029 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 175 constraints: 3 unchanged, 172 combined, 0 deleted. - candid: distance select "*, *" 1322 of 1322 distance constraints, 4509 of 4509 assignments selected. - candid: distance multiple 353 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 969 upper limits, 3531 assignments. - candid: caltab Distance constraints: -2.99 A: 78 8.0% 3.00-3.99 A: 550 56.8% 4.00-4.99 A: 329 34.0% 5.00-5.99 A: 12 1.2% 6.00- A: 0 0.0% All: 969 100.0% - 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, 969 upper limits, 3531 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 = 232.435. Structure annealed in 21 s, f = 195.369. Structure annealed in 21 s, f = 165.272. Structure annealed in 21 s, f = 180.385. Structure annealed in 21 s, f = 181.474. Structure annealed in 21 s, f = 291.666. Structure annealed in 20 s, f = 163.243. Structure annealed in 20 s, f = 189.492. Structure annealed in 21 s, f = 196.200. Structure annealed in 21 s, f = 170.609. Structure annealed in 21 s, f = 183.801. Structure annealed in 22 s, f = 233.473. Structure annealed in 22 s, f = 177.620. Structure annealed in 22 s, f = 153.178. Structure annealed in 21 s, f = 162.745. Structure annealed in 21 s, f = 234.994. Structure annealed in 21 s, f = 146.041. Structure annealed in 22 s, f = 209.184. Structure annealed in 21 s, f = 219.605. Structure annealed in 21 s, f = 238.589. Structure annealed in 21 s, f = 191.129. Structure annealed in 21 s, f = 157.537. Structure annealed in 21 s, f = 182.828. Structure annealed in 21 s, f = 206.764. Structure annealed in 21 s, f = 162.081. Structure annealed in 21 s, f = 199.611. Structure annealed in 21 s, f = 171.581. Structure annealed in 21 s, f = 195.492. Structure annealed in 21 s, f = 190.314. Structure annealed in 21 s, f = 173.547. Structure annealed in 21 s, f = 226.691. Structure annealed in 21 s, f = 168.338. Structure annealed in 21 s, f = 195.601. Structure annealed in 21 s, f = 174.239. Structure annealed in 22 s, f = 196.274. Structure annealed in 21 s, f = 185.671. Structure annealed in 22 s, f = 167.586. Structure annealed in 21 s, f = 185.640. Structure annealed in 22 s, f = 146.755. Structure annealed in 21 s, f = 194.455. Structure annealed in 21 s, f = 248.759. Structure annealed in 21 s, f = 210.277. Structure annealed in 21 s, f = 188.273. Structure annealed in 21 s, f = 163.958. Structure annealed in 21 s, f = 178.632. Structure annealed in 21 s, f = 173.035. Structure annealed in 21 s, f = 161.377. Structure annealed in 21 s, f = 192.417. Structure annealed in 21 s, f = 176.739. Structure annealed in 21 s, f = 262.396. Structure annealed in 22 s, f = 200.424. Structure annealed in 21 s, f = 199.742. Structure annealed in 21 s, f = 160.898. Structure annealed in 21 s, f = 167.339. Structure annealed in 21 s, f = 196.438. Structure annealed in 21 s, f = 216.375. Structure annealed in 21 s, f = 194.539. Structure annealed in 22 s, f = 225.474. Structure annealed in 22 s, f = 279.783. Structure annealed in 21 s, f = 156.193. Structure annealed in 21 s, f = 214.865. Structure annealed in 22 s, f = 237.233. Structure annealed in 22 s, f = 228.465. Structure annealed in 21 s, f = 195.052. Structure annealed in 21 s, f = 169.451. Structure annealed in 21 s, f = 197.178. Structure annealed in 21 s, f = 187.816. Structure annealed in 21 s, f = 233.688. Structure annealed in 21 s, f = 224.568. Structure annealed in 21 s, f = 219.492. Structure annealed in 21 s, f = 182.262. Structure annealed in 21 s, f = 188.347. Structure annealed in 21 s, f = 194.254. Structure annealed in 21 s, f = 241.296. Structure annealed in 21 s, f = 170.886. Structure annealed in 20 s, f = 180.084. Structure annealed in 21 s, f = 173.977. Structure annealed in 21 s, f = 180.539. Structure annealed in 21 s, f = 189.371. Structure annealed in 21 s, f = 201.914. Structure annealed in 21 s, f = 177.595. Structure annealed in 21 s, f = 186.277. Structure annealed in 21 s, f = 185.486. Structure annealed in 22 s, f = 191.562. Structure annealed in 21 s, f = 202.079. Structure annealed in 21 s, f = 213.784. Structure annealed in 22 s, f = 181.057. Structure annealed in 21 s, f = 189.211. Structure annealed in 21 s, f = 172.073. Structure annealed in 21 s, f = 204.450. Structure annealed in 21 s, f = 234.024. Structure annealed in 21 s, f = 204.005. Structure annealed in 21 s, f = 254.812. Structure annealed in 21 s, f = 169.642. Structure annealed in 21 s, f = 182.393. Structure annealed in 21 s, f = 158.998. Structure annealed in 20 s, f = 170.603. Structure annealed in 20 s, f = 138.626. Structure annealed in 21 s, f = 171.160. Structure annealed in 21 s, f = 188.213. 100 structures finished in 106 s (1 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 138.62 8 119.5 2.10 98 56.5 0.60 28 456.4 39.84 2 146.04 7 124.1 1.89 111 63.0 0.95 31 424.2 43.95 3 146.76 9 127.1 2.03 113 60.4 0.80 31 446.3 50.09 4 153.18 8 122.1 2.44 109 61.4 0.93 29 478.4 38.74 5 156.19 10 131.8 2.63 101 58.1 0.78 28 406.4 56.85 6 157.54 10 127.7 2.42 132 65.8 0.69 28 451.7 44.76 7 159.00 8 135.5 1.86 115 65.7 0.89 28 445.7 47.36 8 160.90 10 132.5 2.17 105 53.5 0.91 26 418.4 48.89 9 161.38 12 129.2 2.07 104 56.9 0.77 27 520.9 54.92 10 162.08 11 130.3 2.33 120 63.9 0.77 25 473.1 69.02 11 162.75 13 128.2 2.31 123 62.6 0.78 31 594.2 38.98 12 163.24 10 120.0 2.00 107 60.7 0.84 30 637.1 79.08 13 163.96 10 137.0 1.99 97 53.0 0.72 31 545.4 71.41 14 165.27 12 123.7 2.26 110 61.7 0.70 30 596.7 60.49 15 167.34 14 121.3 2.13 97 60.4 0.96 30 498.1 74.27 16 167.59 10 133.4 2.32 126 69.5 0.77 32 528.7 36.99 17 168.34 13 127.6 2.31 120 66.6 1.22 37 569.2 61.90 18 169.45 10 130.6 2.42 126 70.1 0.81 32 503.9 48.16 19 169.62 12 132.6 2.65 132 71.8 0.78 31 443.2 36.88 20 170.60 9 125.3 2.01 136 71.7 0.91 24 529.7 62.75 Ave 160.49 10 128.0 2.22 114 62.7 0.83 29 498.4 53.27 +/- 8.47 2 5.0 0.22 12 5.4 0.13 3 63.9 12.84 Min 138.62 7 119.5 1.86 97 53.0 0.60 24 406.4 36.88 Max 170.60 14 137.0 2.65 136 71.8 1.22 37 637.1 79.08 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, 969 upper limits, 3531 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 186 with multiple volume contributions : 370 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 472 with assignment : 565 with unique assignment : 232 with multiple assignment : 333 with reference assignment : 467 with identical reference assignment : 189 with compatible reference assignment : 271 with incompatible reference assignment : 4 with additional reference assignment : 3 with additional assignment : 101 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 2.9 HN ARG+ 52 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 5.6 HN TYR 87 5.0 HN GLN 89 3.0 HN GLU- 90 4.0 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 322 with multiple volume contributions : 599 eliminated by violation filter : 0 Peaks: selected : 1806 without assignment : 796 with assignment : 1010 with unique assignment : 426 with multiple assignment : 584 with reference assignment : 451 with identical reference assignment : 172 with compatible reference assignment : 172 with incompatible reference assignment : 37 with additional reference assignment : 70 with additional assignment : 629 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.5 HB2 ASP- 44 3.0 HB2 LEU 45 3.0 HB3 PRO 46 2.7 HG3 PRO 46 4.1 HB2 PHE 60 3.8 HA ASN 65 4.2 HB3 ASN 65 4.0 HG3 ARG+ 71 3.0 HA LEU 82 4.5 HB VAL 84 3.0 QG2 VAL 84 3.0 HB3 SER 88 3.3 HA GLN 89 4.4 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 : 36 with multiple volume contributions : 75 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 43 with multiple assignment : 68 with reference assignment : 79 with identical reference assignment : 34 with compatible reference assignment : 45 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1698 of 5197 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.87E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 3096 of 5197 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.54E+06 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 403 of 5197 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.98E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 5197 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1542 of 4806 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.32E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 466 upper limits added, 0/1 at lower/upper bound, average 4.19 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 466 upper limits, 967 assignments. - candid: caltab Distance constraints: -2.99 A: 5 1.1% 3.00-3.99 A: 181 38.8% 4.00-4.99 A: 253 54.3% 5.00-5.99 A: 27 5.8% 6.00- A: 0 0.0% All: 466 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2882 of 4806 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.33E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 805 upper limits added, 4/11 at lower/upper bound, average 4.08 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 805 upper limits, 1812 assignments. - candid: caltab Distance constraints: -2.99 A: 45 5.6% 3.00-3.99 A: 305 37.9% 4.00-4.99 A: 389 48.3% 5.00-5.99 A: 66 8.2% 6.00- A: 0 0.0% All: 805 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 382 of 4806 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.24E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/34 at lower/upper bound, average 5.06 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 96 upper limits, 250 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 9.4% 4.00-4.99 A: 24 25.0% 5.00-5.99 A: 63 65.6% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 250 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 466 upper limits, 967 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 805 upper limits, 1812 assignments. - candid: distance unique 136 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 96 upper limits, 250 assignments. - candid: distance unique 11 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 130 of 1220 distance constraints, 280 of 2849 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 130 constraints: 2 unchanged, 128 combined, 0 deleted. - candid: distance select "*, *" 1220 of 1220 distance constraints, 3123 of 3123 assignments selected. - candid: distance multiple 369 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 851 upper limits, 2392 assignments. - candid: caltab Distance constraints: -2.99 A: 15 1.8% 3.00-3.99 A: 287 33.7% 4.00-4.99 A: 455 53.5% 5.00-5.99 A: 94 11.0% 6.00- A: 0 0.0% All: 851 100.0% - 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, 851 upper limits, 2392 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 15 s, f = 48.3306. Structure annealed in 15 s, f = 48.5002. Structure annealed in 15 s, f = 67.7494. Structure annealed in 15 s, f = 61.0921. Structure annealed in 15 s, f = 73.7973. Structure annealed in 15 s, f = 40.3943. Structure annealed in 15 s, f = 94.0815. Structure annealed in 15 s, f = 49.6809. Structure annealed in 15 s, f = 60.3171. Structure annealed in 15 s, f = 106.119. Structure annealed in 15 s, f = 99.5463. Structure annealed in 15 s, f = 74.6530. Structure annealed in 15 s, f = 69.7233. Structure annealed in 16 s, f = 72.5413. Structure annealed in 16 s, f = 50.9984. Structure annealed in 16 s, f = 68.9290. Structure annealed in 15 s, f = 75.1372. Structure annealed in 15 s, f = 45.7597. Structure annealed in 15 s, f = 81.8876. Structure annealed in 15 s, f = 58.7203. Structure annealed in 15 s, f = 53.7468. Structure annealed in 15 s, f = 50.9562. Structure annealed in 16 s, f = 81.7454. Structure annealed in 16 s, f = 70.5709. Structure annealed in 15 s, f = 39.0921. Structure annealed in 15 s, f = 58.7837. Structure annealed in 15 s, f = 84.9275. Structure annealed in 16 s, f = 63.2724. Structure annealed in 15 s, f = 63.3907. Structure annealed in 15 s, f = 67.1413. Structure annealed in 15 s, f = 71.1367. Structure annealed in 15 s, f = 70.4798. Structure annealed in 16 s, f = 42.7628. Structure annealed in 15 s, f = 78.5336. Structure annealed in 16 s, f = 62.0604. Structure annealed in 15 s, f = 73.9936. Structure annealed in 15 s, f = 45.0327. Structure annealed in 15 s, f = 61.2769. Structure annealed in 16 s, f = 67.6230. Structure annealed in 16 s, f = 61.3477. Structure annealed in 15 s, f = 63.0581. Structure annealed in 15 s, f = 82.6878. Structure annealed in 15 s, f = 58.1691. Structure annealed in 15 s, f = 64.0575. Structure annealed in 15 s, f = 80.1559. Structure annealed in 15 s, f = 49.2360. Structure annealed in 15 s, f = 38.3346. Structure annealed in 15 s, f = 92.6445. Structure annealed in 15 s, f = 65.1021. Structure annealed in 15 s, f = 90.9218. Structure annealed in 16 s, f = 46.2940. Structure annealed in 15 s, f = 57.6217. Structure annealed in 15 s, f = 90.5320. Structure annealed in 15 s, f = 53.7396. Structure annealed in 15 s, f = 78.2222. Structure annealed in 16 s, f = 79.9167. Structure annealed in 16 s, f = 92.4061. Structure annealed in 15 s, f = 64.9582. Structure annealed in 16 s, f = 80.7245. Structure annealed in 15 s, f = 69.1571. Structure annealed in 15 s, f = 39.2605. Structure annealed in 15 s, f = 48.5267. Structure annealed in 16 s, f = 44.0756. Structure annealed in 16 s, f = 94.5745. Structure annealed in 16 s, f = 135.118. Structure annealed in 15 s, f = 74.4809. Structure annealed in 15 s, f = 93.6819. Structure annealed in 15 s, f = 43.7528. Structure annealed in 15 s, f = 74.3789. Structure annealed in 16 s, f = 72.0784. Structure annealed in 15 s, f = 76.1714. Structure annealed in 15 s, f = 79.1155. Structure annealed in 15 s, f = 64.4136. Structure annealed in 15 s, f = 61.9863. Structure annealed in 15 s, f = 51.5484. Structure annealed in 16 s, f = 78.6169. Structure annealed in 15 s, f = 55.4551. Structure annealed in 15 s, f = 50.3280. Structure annealed in 15 s, f = 68.0595. Structure annealed in 15 s, f = 60.2327. Structure annealed in 16 s, f = 82.9046. Structure annealed in 15 s, f = 72.8876. Structure annealed in 15 s, f = 55.6656. Structure annealed in 15 s, f = 58.4255. Structure annealed in 15 s, f = 83.3862. Structure annealed in 16 s, f = 90.1033. Structure annealed in 15 s, f = 44.1553. Structure annealed in 16 s, f = 69.8383. Structure annealed in 15 s, f = 48.8762. Structure annealed in 15 s, f = 62.8061. Structure annealed in 15 s, f = 61.1396. Structure annealed in 16 s, f = 70.2520. Structure annealed in 15 s, f = 57.9459. Structure annealed in 15 s, f = 53.7920. Structure annealed in 15 s, f = 52.3328. Structure annealed in 15 s, f = 75.7349. Structure annealed in 14 s, f = 50.9956. Structure annealed in 15 s, f = 63.1513. Structure annealed in 15 s, f = 70.5753. Structure annealed in 14 s, f = 72.4772. 100 structures finished in 78 s (0 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 38.33 4 45.1 1.32 32 22.7 0.69 19 277.4 35.72 2 39.09 9 50.7 1.26 26 22.0 0.40 12 167.3 27.06 3 39.26 7 48.9 1.31 30 24.1 0.38 17 248.9 33.45 4 40.39 9 50.0 1.25 28 21.3 0.51 19 248.6 23.93 5 42.76 7 48.7 1.52 41 28.3 0.56 18 260.2 29.25 6 43.75 6 51.2 1.31 33 26.9 0.60 14 282.2 40.53 7 44.08 9 55.2 1.34 34 27.2 0.51 18 236.1 29.03 8 44.16 8 48.1 1.48 40 25.8 0.48 20 275.7 31.61 9 45.03 9 52.8 1.32 37 27.8 0.61 17 238.7 21.71 10 45.76 7 57.0 1.31 29 24.3 0.50 16 250.4 27.29 11 46.29 10 52.1 1.42 40 26.7 0.63 18 247.9 20.95 12 48.33 10 58.6 1.28 34 28.5 0.48 16 239.0 26.70 13 48.50 12 60.5 1.31 36 27.7 0.59 14 195.8 20.30 14 48.53 11 52.3 1.34 35 26.9 0.53 16 270.1 34.66 15 48.88 9 50.2 1.58 28 26.0 0.50 22 342.9 42.88 16 49.24 8 53.4 1.84 31 25.8 0.34 21 323.6 31.81 17 49.68 12 48.4 1.61 42 28.2 0.66 17 239.8 27.31 18 50.33 9 54.7 1.70 36 26.4 0.64 22 280.1 27.44 19 50.96 10 53.2 1.36 35 28.7 0.53 23 342.4 34.69 20 51.00 9 58.3 1.28 47 30.4 0.47 15 248.4 28.01 Ave 45.72 9 52.5 1.41 35 26.3 0.53 18 260.8 29.72 +/- 4.03 2 3.9 0.16 5 2.3 0.09 3 41.5 5.90 Min 38.33 4 45.1 1.25 26 21.3 0.34 12 167.3 20.30 Max 51.00 12 60.5 1.84 47 30.4 0.69 23 342.9 42.88 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, 851 upper limits, 2392 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 320 with multiple volume contributions : 236 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 463 with assignment : 574 with unique assignment : 360 with multiple assignment : 214 with reference assignment : 467 with identical reference assignment : 299 with compatible reference assignment : 159 with incompatible reference assignment : 6 with additional reference assignment : 3 with additional assignment : 110 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 3.0 HN ARG+ 52 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 HN TYR 87 5.0 HN GLU- 90 3.0 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 546 with multiple volume contributions : 375 eliminated by violation filter : 0 Peaks: selected : 1806 without assignment : 794 with assignment : 1012 with unique assignment : 646 with multiple assignment : 366 with reference assignment : 451 with identical reference assignment : 239 with compatible reference assignment : 104 with incompatible reference assignment : 39 with additional reference assignment : 69 with additional assignment : 630 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB2 LEU 45 3.2 HG3 PRO 46 3.0 HB2 PHE 60 2.8 HA ASN 65 5.0 HB3 ASN 65 4.0 HA LEU 79 3.9 HA GLN 81 2.9 HA LEU 82 4.8 HB VAL 84 3.0 HB3 SER 88 3.1 HA GLN 89 4.7 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 : 49 with multiple volume contributions : 62 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 116 with assignment : 111 with unique assignment : 54 with multiple assignment : 57 with reference assignment : 79 with identical reference assignment : 41 with compatible reference assignment : 38 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 3070 peaks, 1340 of 4058 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.30E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2391 of 4058 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.00E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 327 of 4058 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 4058 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1289 of 3918 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 466 upper limits added, 0/2 at lower/upper bound, average 4.28 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 466 upper limits, 714 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 158 33.9% 4.00-4.99 A: 257 55.2% 5.00-5.99 A: 47 10.1% 6.00- A: 0 0.0% All: 466 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2313 of 3918 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.52E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 795 upper limits added, 4/12 at lower/upper bound, average 4.10 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 795 upper limits, 1233 assignments. - candid: caltab Distance constraints: -2.99 A: 43 5.4% 3.00-3.99 A: 291 36.6% 4.00-4.99 A: 395 49.7% 5.00-5.99 A: 66 8.3% 6.00- A: 0 0.0% All: 795 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 316 of 3918 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.71E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/54 at lower/upper bound, average 5.22 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 96 upper limits, 184 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 5.2% 4.00-4.99 A: 13 13.5% 5.00-5.99 A: 78 81.2% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 184 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 466 upper limits, 714 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 795 upper limits, 1233 assignments. - candid: distance unique 233 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 96 upper limits, 184 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: distance multiple 334 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 775 upper limits, 1388 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.8% 3.00-3.99 A: 201 25.9% 4.00-4.99 A: 411 53.0% 5.00-5.99 A: 149 19.2% 6.00- A: 0 0.0% All: 775 100.0% - 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, 775 upper limits, 1388 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 = 46.3064. Structure annealed in 13 s, f = 54.0714. Structure annealed in 13 s, f = 55.2244. Structure annealed in 13 s, f = 48.6236. Structure annealed in 13 s, f = 71.7394. Structure annealed in 13 s, f = 51.4719. Structure annealed in 13 s, f = 60.0784. Structure annealed in 13 s, f = 79.5738. Structure annealed in 13 s, f = 87.6176. Structure annealed in 13 s, f = 86.3895. Structure annealed in 13 s, f = 50.5295. Structure annealed in 13 s, f = 52.9374. Structure annealed in 13 s, f = 54.9713. Structure annealed in 13 s, f = 69.7910. Structure annealed in 13 s, f = 90.1002. Structure annealed in 13 s, f = 47.4700. Structure annealed in 13 s, f = 54.0185. Structure annealed in 13 s, f = 110.591. Structure annealed in 13 s, f = 59.1981. Structure annealed in 13 s, f = 58.1269. Structure annealed in 13 s, f = 52.0431. Structure annealed in 13 s, f = 51.5737. Structure annealed in 13 s, f = 72.2418. Structure annealed in 13 s, f = 50.5124. Structure annealed in 13 s, f = 52.4808. Structure annealed in 13 s, f = 46.6627. Structure annealed in 13 s, f = 72.7073. Structure annealed in 13 s, f = 55.3619. Structure annealed in 13 s, f = 55.2086. Structure annealed in 13 s, f = 55.7449. Structure annealed in 13 s, f = 54.5287. Structure annealed in 13 s, f = 83.3707. Structure annealed in 13 s, f = 113.634. Structure annealed in 13 s, f = 46.6996. Structure annealed in 13 s, f = 55.4694. Structure annealed in 13 s, f = 55.0441. Structure annealed in 13 s, f = 57.5843. Structure annealed in 13 s, f = 54.5573. Structure annealed in 13 s, f = 56.5425. Structure annealed in 13 s, f = 54.3774. Structure annealed in 13 s, f = 46.9502. Structure annealed in 13 s, f = 51.4149. Structure annealed in 13 s, f = 120.866. Structure annealed in 13 s, f = 102.160. Structure annealed in 13 s, f = 73.2247. Structure annealed in 13 s, f = 50.5383. Structure annealed in 13 s, f = 76.9290. Structure annealed in 13 s, f = 63.5753. Structure annealed in 13 s, f = 54.9448. Structure annealed in 13 s, f = 56.1421. Structure annealed in 13 s, f = 58.3462. Structure annealed in 13 s, f = 57.7614. Structure annealed in 13 s, f = 49.2032. Structure annealed in 13 s, f = 56.5238. Structure annealed in 13 s, f = 46.1472. Structure annealed in 13 s, f = 52.0059. Structure annealed in 13 s, f = 42.3977. Structure annealed in 13 s, f = 49.7471. Structure annealed in 13 s, f = 51.8443. Structure annealed in 13 s, f = 53.8392. Structure annealed in 13 s, f = 54.2605. Structure annealed in 13 s, f = 48.8635. Structure annealed in 13 s, f = 57.6522. Structure annealed in 13 s, f = 50.1546. Structure annealed in 13 s, f = 75.3778. Structure annealed in 13 s, f = 58.0871. Structure annealed in 13 s, f = 90.3821. Structure annealed in 13 s, f = 71.6029. Structure annealed in 13 s, f = 78.2970. Structure annealed in 13 s, f = 52.1484. Structure annealed in 13 s, f = 44.3961. Structure annealed in 13 s, f = 57.2099. Structure annealed in 13 s, f = 89.1483. Structure annealed in 13 s, f = 53.8202. Structure annealed in 13 s, f = 55.9669. Structure annealed in 13 s, f = 63.3918. Structure annealed in 13 s, f = 70.6130. Structure annealed in 13 s, f = 57.9206. Structure annealed in 13 s, f = 82.7729. Structure annealed in 13 s, f = 54.6578. Structure annealed in 13 s, f = 60.7049. Structure annealed in 13 s, f = 45.3038. Structure annealed in 13 s, f = 84.7557. Structure annealed in 13 s, f = 48.4819. Structure annealed in 13 s, f = 65.1631. Structure annealed in 13 s, f = 63.4676. Structure annealed in 13 s, f = 87.7602. Structure annealed in 13 s, f = 50.4998. Structure annealed in 13 s, f = 84.7607. Structure annealed in 13 s, f = 50.0678. Structure annealed in 13 s, f = 49.9626. Structure annealed in 13 s, f = 53.5615. Structure annealed in 13 s, f = 42.4730. Structure annealed in 13 s, f = 51.2960. Structure annealed in 13 s, f = 57.5652. Structure annealed in 13 s, f = 76.2547. Structure annealed in 13 s, f = 55.7507. Structure annealed in 12 s, f = 54.9089. Structure annealed in 13 s, f = 73.2393. Structure annealed in 12 s, f = 62.3010. 100 structures finished in 65 s (0 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 42.40 23 46.2 1.62 37 29.4 0.58 20 280.2 35.09 2 42.47 25 47.4 1.80 41 28.9 0.39 19 263.6 39.21 3 44.40 20 51.7 1.60 43 31.2 0.54 19 264.5 29.85 4 45.30 24 48.5 1.24 42 27.4 0.80 20 305.4 36.72 5 46.15 23 53.5 1.11 46 34.2 0.47 19 281.7 43.99 6 46.31 25 52.8 1.17 43 28.8 0.64 16 243.3 35.80 7 46.66 16 47.1 1.91 41 30.3 0.80 22 288.0 35.84 8 46.70 25 51.0 1.64 40 26.6 0.72 15 266.6 35.86 9 46.95 25 49.5 1.44 36 28.5 0.50 17 279.0 42.17 10 47.47 17 50.6 1.92 36 25.1 0.55 14 263.0 42.21 11 48.48 23 48.3 1.69 41 28.8 0.66 25 320.3 41.79 12 48.62 22 51.9 1.60 43 31.5 0.71 17 259.9 33.34 13 48.86 25 51.4 1.52 40 29.1 0.67 21 304.6 37.59 14 49.20 24 55.5 1.29 41 30.1 0.51 22 326.6 29.51 15 49.75 31 54.0 1.71 37 27.7 0.40 17 238.6 30.48 16 49.96 27 53.4 1.38 47 30.1 0.58 15 228.0 24.20 17 50.07 26 50.6 1.82 41 28.4 0.49 14 268.4 44.13 18 50.15 26 51.0 1.29 44 32.9 0.55 20 316.5 38.03 19 50.50 24 53.8 1.68 39 32.6 0.80 19 242.7 25.27 20 50.51 28 50.7 1.48 43 28.7 0.69 23 333.4 35.30 Ave 47.55 24 50.9 1.54 41 29.5 0.60 19 278.7 35.82 +/- 2.45 3 2.5 0.23 3 2.1 0.12 3 29.9 5.61 Min 42.40 16 46.2 1.11 36 25.1 0.39 14 228.0 24.20 Max 50.51 31 55.5 1.92 47 34.2 0.80 25 333.4 44.13 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, 775 upper limits, 1388 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 345 with multiple volume contributions : 211 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 461 with assignment : 576 with unique assignment : 382 with multiple assignment : 194 with reference assignment : 467 with identical reference assignment : 308 with compatible reference assignment : 148 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 112 Atoms with eliminated volume contribution > 2.5: HN ARG+ 52 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 HN TYR 87 6.0 HN GLU- 90 3.0 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 561 with multiple volume contributions : 360 eliminated by violation filter : 0 Peaks: selected : 1806 without assignment : 795 with assignment : 1011 with unique assignment : 660 with multiple assignment : 351 with reference assignment : 451 with identical reference assignment : 241 with compatible reference assignment : 103 with incompatible reference assignment : 39 with additional reference assignment : 68 with additional assignment : 628 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.8 HB2 ASP- 44 3.0 HB2 LEU 45 3.6 HG3 PRO 46 3.0 HA CYS 56 3.6 HA ASN 65 5.0 HB3 ASN 65 4.0 HG3 ARG+ 71 2.7 HA LEU 79 4.3 HG LEU 79 3.0 HA LEU 82 4.2 HB2 LEU 82 2.5 HG LEU 82 2.7 HB VAL 84 3.0 QG2 VAL 84 3.0 HB3 SER 88 3.0 HA GLN 89 4.9 HB3 GLU- 90 5.8 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 : 49 with multiple volume contributions : 62 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 118 with assignment : 109 with unique assignment : 54 with multiple assignment : 55 with reference assignment : 79 with identical reference assignment : 41 with compatible reference assignment : 38 with incompatible reference assignment : 0 with additional reference assignment : 0 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 3070 peaks, 1287 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.27E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2334 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.79E+06 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 308 of 3929 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.93E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3929 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1244 of 3799 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.51E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 462 upper limits added, 0/2 at lower/upper bound, average 4.28 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 462 upper limits, 665 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 155 33.5% 4.00-4.99 A: 255 55.2% 5.00-5.99 A: 48 10.4% 6.00- A: 0 0.0% All: 462 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2259 of 3799 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.37E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 786 upper limits added, 4/5 at lower/upper bound, average 3.99 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 786 upper limits, 1170 assignments. - candid: caltab Distance constraints: -2.99 A: 55 7.0% 3.00-3.99 A: 339 43.1% 4.00-4.99 A: 343 43.6% 5.00-5.99 A: 49 6.2% 6.00- A: 0 0.0% All: 786 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 296 of 3799 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.14E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/14 at lower/upper bound, average 4.81 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 89 upper limits, 157 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 10 11.2% 4.00-4.99 A: 39 43.8% 5.00-5.99 A: 39 43.8% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 157 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 462 upper limits, 665 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 786 upper limits, 1170 assignments. - candid: distance unique 250 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 89 upper limits, 157 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: distance multiple 311 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 761 upper limits, 1263 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.5% 3.00-3.99 A: 231 30.4% 4.00-4.99 A: 402 52.8% 5.00-5.99 A: 109 14.3% 6.00- A: 0 0.0% All: 761 100.0% - 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, 761 upper limits, 1263 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 = 71.2971. Structure annealed in 12 s, f = 44.1259. Structure annealed in 12 s, f = 34.2830. Structure annealed in 13 s, f = 61.2427. Structure annealed in 12 s, f = 50.4491. Structure annealed in 12 s, f = 41.9217. Structure annealed in 12 s, f = 39.2700. Structure annealed in 13 s, f = 49.3779. Structure annealed in 12 s, f = 67.3161. Structure annealed in 12 s, f = 46.9773. Structure annealed in 12 s, f = 33.6399. Structure annealed in 12 s, f = 46.2681. Structure annealed in 12 s, f = 47.2810. Structure annealed in 12 s, f = 49.7804. Structure annealed in 13 s, f = 64.6892. Structure annealed in 13 s, f = 36.9604. Structure annealed in 12 s, f = 52.8542. Structure annealed in 12 s, f = 44.7772. Structure annealed in 12 s, f = 47.2136. Structure annealed in 12 s, f = 33.8485. Structure annealed in 12 s, f = 59.1202. Structure annealed in 12 s, f = 71.3438. Structure annealed in 12 s, f = 38.8346. Structure annealed in 12 s, f = 38.9904. Structure annealed in 12 s, f = 51.6686. Structure annealed in 12 s, f = 40.2858. Structure annealed in 12 s, f = 37.5737. Structure annealed in 13 s, f = 77.6565. Structure annealed in 12 s, f = 46.0243. Structure annealed in 13 s, f = 43.2327. Structure annealed in 13 s, f = 115.045. Structure annealed in 13 s, f = 44.4526. Structure annealed in 12 s, f = 44.9044. Structure annealed in 12 s, f = 57.3510. Structure annealed in 12 s, f = 76.9201. Structure annealed in 12 s, f = 84.5214. Structure annealed in 12 s, f = 50.1224. Structure annealed in 12 s, f = 48.6577. Structure annealed in 13 s, f = 51.5737. Structure annealed in 12 s, f = 38.4670. Structure annealed in 13 s, f = 44.3488. Structure annealed in 12 s, f = 36.7981. Structure annealed in 12 s, f = 64.2866. Structure annealed in 12 s, f = 41.1258. Structure annealed in 12 s, f = 38.0559. Structure annealed in 12 s, f = 52.8725. Structure annealed in 12 s, f = 48.2002. Structure annealed in 12 s, f = 46.7698. Structure annealed in 12 s, f = 38.0915. Structure annealed in 12 s, f = 40.0483. Structure annealed in 12 s, f = 84.0503. Structure annealed in 12 s, f = 51.5006. Structure annealed in 12 s, f = 39.9532. Structure annealed in 13 s, f = 70.6734. Structure annealed in 13 s, f = 96.4046. Structure annealed in 12 s, f = 81.1213. Structure annealed in 13 s, f = 47.6024. Structure annealed in 12 s, f = 80.5821. Structure annealed in 13 s, f = 82.2362. Structure annealed in 12 s, f = 54.5300. Structure annealed in 12 s, f = 54.3838. Structure annealed in 13 s, f = 41.8201. Structure annealed in 12 s, f = 59.6038. Structure annealed in 13 s, f = 42.1087. Structure annealed in 12 s, f = 49.1566. Structure annealed in 13 s, f = 72.9487. Structure annealed in 12 s, f = 61.8889. Structure annealed in 12 s, f = 42.3332. Structure annealed in 12 s, f = 48.2153. Structure annealed in 12 s, f = 66.5933. Structure annealed in 12 s, f = 115.165. Structure annealed in 12 s, f = 41.5671. Structure annealed in 12 s, f = 89.1385. Structure annealed in 12 s, f = 41.6880. Structure annealed in 12 s, f = 43.6683. Structure annealed in 12 s, f = 52.5949. Structure annealed in 12 s, f = 64.9487. Structure annealed in 12 s, f = 50.1263. Structure annealed in 12 s, f = 49.1138. Structure annealed in 12 s, f = 53.3275. Structure annealed in 12 s, f = 58.1703. Structure annealed in 13 s, f = 39.9899. Structure annealed in 12 s, f = 48.3547. Structure annealed in 12 s, f = 43.2030. Structure annealed in 12 s, f = 50.7676. Structure annealed in 12 s, f = 40.7560. Structure annealed in 12 s, f = 42.1556. Structure annealed in 12 s, f = 59.5580. Structure annealed in 13 s, f = 43.2630. Structure annealed in 12 s, f = 48.1465. Structure annealed in 12 s, f = 60.4011. Structure annealed in 13 s, f = 42.9642. Structure annealed in 12 s, f = 42.7072. Structure annealed in 12 s, f = 40.9326. Structure annealed in 12 s, f = 41.2114. Structure annealed in 12 s, f = 75.3387. Structure annealed in 12 s, f = 43.9293. Structure annealed in 12 s, f = 43.7011. Structure annealed in 12 s, f = 36.8156. Structure annealed in 11 s, f = 40.7034. 100 structures finished in 63 s (0 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 33.64 60 42.0 1.15 35 24.9 0.79 17 245.3 25.23 2 33.85 66 46.4 1.26 28 20.8 0.64 16 190.9 19.75 3 34.28 67 46.6 1.00 26 23.1 0.55 12 222.1 36.69 4 36.80 61 45.0 0.99 30 23.8 0.53 15 249.5 33.80 5 36.82 61 46.5 1.15 27 21.5 0.54 16 252.0 39.25 6 36.96 59 47.4 1.19 37 24.3 0.53 16 248.4 28.97 7 37.57 62 46.5 1.21 29 23.7 0.53 20 259.0 35.62 8 38.06 58 47.4 1.21 40 26.5 0.48 15 213.5 24.72 9 38.09 69 48.4 1.18 34 24.7 0.38 14 233.8 32.42 10 38.47 62 45.5 1.04 39 25.7 0.60 18 268.0 34.65 11 38.83 68 48.5 1.38 32 27.3 0.51 16 257.8 33.51 12 38.99 55 49.1 1.38 35 23.7 0.42 17 229.4 31.61 13 39.27 56 45.0 1.33 32 24.1 0.47 19 259.8 33.27 14 39.95 65 50.0 1.03 34 26.8 0.52 17 267.0 39.49 15 39.99 59 44.7 1.27 40 27.8 0.49 15 253.8 32.27 16 40.05 69 47.7 1.39 41 27.0 0.44 16 237.5 28.16 17 40.29 64 47.5 1.12 37 25.7 0.76 16 255.9 33.04 18 40.70 60 45.2 1.47 38 28.6 0.50 19 280.0 35.48 19 40.76 69 46.2 0.95 43 28.0 0.70 13 235.5 35.91 20 40.93 70 47.7 1.37 42 26.7 0.55 16 256.3 38.72 Ave 38.21 63 46.7 1.20 35 25.2 0.55 16 245.8 32.63 +/- 2.21 5 1.8 0.15 5 2.1 0.10 2 20.2 4.98 Min 33.64 55 42.0 0.95 26 20.8 0.38 12 190.9 19.75 Max 40.93 70 50.0 1.47 43 28.6 0.79 20 280.0 39.49 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, 761 upper limits, 1263 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 386 with multiple volume contributions : 170 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 462 with assignment : 575 with unique assignment : 422 with multiple assignment : 153 with reference assignment : 467 with identical reference assignment : 335 with compatible reference assignment : 117 with incompatible reference assignment : 12 with additional reference assignment : 3 with additional assignment : 111 Atoms with eliminated volume contribution > 2.5: HN ARG+ 52 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 4.0 HN TYR 87 6.0 HN GLU- 90 3.0 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 609 with multiple volume contributions : 312 eliminated by violation filter : 0 Peaks: selected : 1806 without assignment : 794 with assignment : 1012 with unique assignment : 702 with multiple assignment : 310 with reference assignment : 451 with identical reference assignment : 247 with compatible reference assignment : 95 with incompatible reference assignment : 40 with additional reference assignment : 69 with additional assignment : 630 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB2 LEU 45 3.2 HG3 PRO 46 3.7 HA CYS 56 3.5 HB2 PHE 60 3.2 HA THR 64 3.0 HA ASN 65 5.1 HB3 ASN 65 4.2 HG3 ARG+ 71 2.5 HA LEU 79 4.0 HA LEU 82 4.7 QG2 VAL 84 3.0 HB3 SER 88 2.9 HA GLN 89 5.0 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 : 56 with multiple volume contributions : 55 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 118 with assignment : 109 with unique assignment : 60 with multiple assignment : 49 with reference assignment : 79 with identical reference assignment : 45 with compatible reference assignment : 33 with incompatible reference assignment : 1 with additional reference assignment : 0 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 3070 peaks, 1225 of 3759 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.34E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2237 of 3759 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 297 of 3759 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.45E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3759 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1197 of 3668 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.99E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 459 upper limits added, 0/14 at lower/upper bound, average 4.47 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 459 upper limits, 615 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.7% 3.00-3.99 A: 92 20.0% 4.00-4.99 A: 275 59.9% 5.00-5.99 A: 89 19.4% 6.00- A: 0 0.0% All: 459 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2184 of 3668 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.10E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 781 upper limits added, 3/15 at lower/upper bound, average 4.15 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 781 upper limits, 1090 assignments. - candid: caltab Distance constraints: -2.99 A: 37 4.7% 3.00-3.99 A: 271 34.7% 4.00-4.99 A: 391 50.1% 5.00-5.99 A: 82 10.5% 6.00- A: 0 0.0% All: 781 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 287 of 3668 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.60E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/24 at lower/upper bound, average 4.93 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 89 upper limits, 148 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 8 9.0% 4.00-4.99 A: 29 32.6% 5.00-5.99 A: 51 57.3% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 148 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 459 upper limits, 615 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 781 upper limits, 1090 assignments. - candid: distance unique 255 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 89 upper limits, 148 assignments. - candid: distance unique 17 duplicate distance constraints deleted. - candid: distance multiple 339 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 718 upper limits, 1095 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.5% 3.00-3.99 A: 148 20.6% 4.00-4.99 A: 382 53.2% 5.00-5.99 A: 177 24.7% 6.00- A: 0 0.0% All: 718 100.0% - 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, 718 upper limits, 1095 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 = 61.5592. Structure annealed in 11 s, f = 48.5355. Structure annealed in 12 s, f = 44.0434. Structure annealed in 12 s, f = 23.4997. Structure annealed in 11 s, f = 25.6905. Structure annealed in 12 s, f = 20.2898. Structure annealed in 12 s, f = 21.0777. Structure annealed in 12 s, f = 45.8879. Structure annealed in 11 s, f = 20.9512. Structure annealed in 11 s, f = 22.4648. Structure annealed in 12 s, f = 27.0474. Structure annealed in 11 s, f = 44.3481. Structure annealed in 11 s, f = 32.0528. Structure annealed in 11 s, f = 27.4855. Structure annealed in 12 s, f = 59.7344. Structure annealed in 12 s, f = 42.8634. Structure annealed in 11 s, f = 28.6971. Structure annealed in 12 s, f = 56.8058. Structure annealed in 12 s, f = 74.4457. Structure annealed in 11 s, f = 80.7504. Structure annealed in 11 s, f = 26.3523. Structure annealed in 11 s, f = 31.6121. Structure annealed in 12 s, f = 21.9390. Structure annealed in 12 s, f = 31.7366. Structure annealed in 11 s, f = 23.1653. Structure annealed in 11 s, f = 28.8152. Structure annealed in 12 s, f = 27.0975. Structure annealed in 12 s, f = 29.1434. Structure annealed in 11 s, f = 23.8563. Structure annealed in 12 s, f = 29.4008. Structure annealed in 12 s, f = 31.5629. Structure annealed in 12 s, f = 31.1004. Structure annealed in 12 s, f = 37.8701. Structure annealed in 11 s, f = 67.7322. Structure annealed in 12 s, f = 22.1173. Structure annealed in 11 s, f = 32.4701. Structure annealed in 11 s, f = 22.7286. Structure annealed in 11 s, f = 22.8295. Structure annealed in 12 s, f = 26.2059. Structure annealed in 12 s, f = 39.4907. Structure annealed in 12 s, f = 28.4594. Structure annealed in 11 s, f = 31.8730. Structure annealed in 11 s, f = 26.2026. Structure annealed in 11 s, f = 27.0493. Structure annealed in 12 s, f = 21.2699. Structure annealed in 11 s, f = 64.9618. Structure annealed in 12 s, f = 56.5523. Structure annealed in 12 s, f = 32.5671. Structure annealed in 11 s, f = 29.3621. Structure annealed in 11 s, f = 27.4949. Structure annealed in 12 s, f = 33.1963. Structure annealed in 12 s, f = 30.6665. Structure annealed in 12 s, f = 33.5170. Structure annealed in 12 s, f = 20.0934. Structure annealed in 12 s, f = 30.9295. Structure annealed in 11 s, f = 22.2440. Structure annealed in 12 s, f = 33.2575. Structure annealed in 11 s, f = 32.1053. Structure annealed in 12 s, f = 48.7728. Structure annealed in 12 s, f = 21.9390. Structure annealed in 12 s, f = 16.7939. Structure annealed in 11 s, f = 31.6158. Structure annealed in 12 s, f = 42.2855. Structure annealed in 12 s, f = 27.3703. Structure annealed in 12 s, f = 30.7755. Structure annealed in 11 s, f = 39.2709. Structure annealed in 11 s, f = 33.5459. Structure annealed in 11 s, f = 21.5828. Structure annealed in 12 s, f = 31.0660. Structure annealed in 11 s, f = 29.2591. Structure annealed in 12 s, f = 27.1948. Structure annealed in 11 s, f = 24.2961. Structure annealed in 11 s, f = 21.6462. Structure annealed in 12 s, f = 28.9947. Structure annealed in 11 s, f = 25.1191. Structure annealed in 11 s, f = 32.6352. Structure annealed in 12 s, f = 35.9545. Structure annealed in 12 s, f = 48.7606. Structure annealed in 12 s, f = 31.3149. Structure annealed in 11 s, f = 22.9728. Structure annealed in 11 s, f = 33.5731. Structure annealed in 12 s, f = 19.0445. Structure annealed in 11 s, f = 34.9396. Structure annealed in 11 s, f = 22.6642. Structure annealed in 12 s, f = 17.9178. Structure annealed in 12 s, f = 30.0863. Structure annealed in 11 s, f = 33.1852. Structure annealed in 12 s, f = 18.5915. Structure annealed in 11 s, f = 21.5017. Structure annealed in 12 s, f = 18.6545. Structure annealed in 11 s, f = 42.4382. Structure annealed in 11 s, f = 66.5775. Structure annealed in 11 s, f = 30.6849. Structure annealed in 11 s, f = 24.9955. Structure annealed in 12 s, f = 22.9430. Structure annealed in 12 s, f = 59.4174. Structure annealed in 11 s, f = 38.2082. Structure annealed in 11 s, f = 28.1065. Structure annealed in 11 s, f = 22.2170. Structure annealed in 11 s, f = 22.6051. 100 structures finished in 58 s (0 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 16.79 79 26.3 0.70 14 15.0 0.39 12 181.5 26.48 2 17.92 84 24.9 0.94 19 16.5 0.52 15 209.6 28.94 3 18.59 77 26.8 0.92 16 16.9 0.41 15 170.6 19.13 4 18.65 76 25.2 0.91 20 16.6 0.46 12 208.8 27.01 5 19.04 91 26.4 0.81 16 17.3 0.55 14 225.3 30.06 6 20.09 89 29.5 0.84 19 17.7 0.41 15 193.8 20.67 7 20.29 73 27.8 0.84 11 16.8 0.49 12 203.2 31.18 8 20.95 89 27.1 0.77 19 19.2 0.49 13 212.4 31.61 9 21.08 99 30.1 0.84 25 19.9 0.45 17 219.9 21.76 10 21.27 81 28.7 1.23 13 16.7 0.54 16 202.3 20.04 11 21.50 87 30.3 1.03 19 18.2 0.47 14 177.0 15.33 12 21.58 79 27.9 0.84 25 18.7 0.44 14 185.4 28.04 13 21.65 88 30.4 1.27 20 17.1 0.35 14 179.2 21.79 14 21.94 83 29.7 1.26 19 17.0 0.33 12 197.8 35.36 15 21.94 95 30.5 1.13 20 17.8 0.57 15 194.9 26.22 16 22.12 77 27.8 1.20 24 19.2 0.55 13 198.7 27.75 17 22.22 86 29.6 0.80 25 18.9 0.57 14 199.6 23.40 18 22.24 84 27.9 0.83 19 17.9 0.42 16 243.5 28.38 19 22.46 86 28.8 0.82 25 20.0 0.53 16 200.3 27.55 20 22.61 93 32.1 0.98 19 17.3 0.37 15 201.2 28.30 Ave 20.75 85 28.4 0.95 19 17.7 0.47 14 200.2 25.95 +/- 1.65 7 1.9 0.17 4 1.2 0.07 1 16.9 4.80 Min 16.79 73 24.9 0.70 11 15.0 0.33 12 170.6 15.33 Max 22.61 99 32.1 1.27 25 20.0 0.57 17 243.5 35.36 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, 718 upper limits, 1095 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 420 with multiple volume contributions : 136 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 463 with assignment : 574 with unique assignment : 450 with multiple assignment : 124 with reference assignment : 467 with identical reference assignment : 356 with compatible reference assignment : 94 with incompatible reference assignment : 14 with additional reference assignment : 3 with additional assignment : 110 Atoms with eliminated volume contribution > 2.5: HN ARG+ 52 3.0 HN LYS+ 67 3.0 HN HIS 75 3.0 HN GLU- 85 3.9 HN TYR 87 5.9 HN GLU- 90 3.0 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 663 with multiple volume contributions : 258 eliminated by violation filter : 0 Peaks: selected : 1806 without assignment : 793 with assignment : 1013 with unique assignment : 746 with multiple assignment : 267 with reference assignment : 451 with identical reference assignment : 258 with compatible reference assignment : 83 with incompatible reference assignment : 40 with additional reference assignment : 70 with additional assignment : 632 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB2 LEU 45 3.4 HB3 PRO 46 3.0 HG3 PRO 46 3.8 HA CYS 56 3.6 HB2 PHE 60 2.8 HA ASN 65 5.1 HB3 ASN 65 4.6 HG3 ARG+ 71 2.6 HA LEU 79 4.1 HA LEU 82 4.8 QG2 VAL 84 3.0 HB3 SER 88 3.0 HA GLN 89 4.9 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 : 65 with multiple volume contributions : 46 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 119 with assignment : 108 with unique assignment : 68 with multiple assignment : 40 with reference assignment : 79 with identical reference assignment : 52 with compatible reference assignment : 25 with incompatible reference assignment : 1 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 3070 peaks, 1184 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.16E+09 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2160 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.38E+08 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 281 of 3625 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.29E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3625 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1162 of 3551 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.90E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 458 upper limits added, 0/55 at lower/upper bound, average 4.73 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 458 upper limits, 579 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 36 7.9% 4.00-4.99 A: 262 57.2% 5.00-5.99 A: 160 34.9% 6.00- A: 0 0.0% All: 458 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 2116 of 3551 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 789 upper limits added, 1/109 at lower/upper bound, average 4.61 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 789 upper limits, 1030 assignments. - candid: caltab Distance constraints: -2.99 A: 10 1.3% 3.00-3.99 A: 152 19.3% 4.00-4.99 A: 367 46.5% 5.00-5.99 A: 260 33.0% 6.00- A: 0 0.0% All: 789 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 273 of 3551 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.81E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 88 upper limits added, 0/38 at lower/upper bound, average 5.13 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 88 upper limits, 133 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 6 6.8% 4.00-4.99 A: 17 19.3% 5.00-5.99 A: 65 73.9% 6.00- A: 0 0.0% All: 88 100.0% - candid: distance delete 133 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 458 upper limits, 579 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 789 upper limits, 1030 assignments. - candid: distance unique 278 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 88 upper limits, 133 assignments. - candid: distance unique 20 duplicate distance constraints deleted. - candid: distance multiple 393 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 644 upper limits, 897 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 61 9.5% 4.00-4.99 A: 255 39.6% 5.00-5.99 A: 326 50.6% 6.00- A: 0 0.0% All: 644 100.0% - 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, 644 upper limits, 897 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 = 16.1620. Structure annealed in 11 s, f = 19.4082. Structure annealed in 11 s, f = 14.7808. Structure annealed in 11 s, f = 14.8778. Structure annealed in 11 s, f = 10.2336. Structure annealed in 11 s, f = 33.6218. Structure annealed in 11 s, f = 33.1754. Structure annealed in 11 s, f = 13.4593. Structure annealed in 11 s, f = 13.0980. Structure annealed in 11 s, f = 20.6269. Structure annealed in 11 s, f = 16.6719. Structure annealed in 11 s, f = 45.8570. Structure annealed in 11 s, f = 8.49203. Structure annealed in 11 s, f = 19.5461. Structure annealed in 11 s, f = 13.0864. Structure annealed in 11 s, f = 11.0094. Structure annealed in 11 s, f = 38.6990. Structure annealed in 11 s, f = 16.1627. Structure annealed in 11 s, f = 9.00307. Structure annealed in 10 s, f = 14.8932. Structure annealed in 11 s, f = 14.2275. Structure annealed in 11 s, f = 23.9094. Structure annealed in 11 s, f = 24.7528. Structure annealed in 11 s, f = 17.2784. Structure annealed in 11 s, f = 13.9493. Structure annealed in 11 s, f = 16.7665. Structure annealed in 11 s, f = 16.7810. Structure annealed in 11 s, f = 10.0481. Structure annealed in 11 s, f = 23.6306. Structure annealed in 11 s, f = 22.7307. Structure annealed in 11 s, f = 8.76784. Structure annealed in 11 s, f = 19.4025. Structure annealed in 11 s, f = 20.9331. Structure annealed in 11 s, f = 22.3608. Structure annealed in 11 s, f = 12.3192. Structure annealed in 11 s, f = 11.3683. Structure annealed in 11 s, f = 11.2481. Structure annealed in 11 s, f = 9.08878. Structure annealed in 11 s, f = 10.0632. Structure annealed in 11 s, f = 12.4146. Structure annealed in 11 s, f = 12.9341. Structure annealed in 11 s, f = 13.4068. Structure annealed in 11 s, f = 9.86619. Structure annealed in 10 s, f = 21.1776. Structure annealed in 11 s, f = 11.8645. Structure annealed in 11 s, f = 29.0383. Structure annealed in 11 s, f = 13.1363. Structure annealed in 11 s, f = 14.5954. Structure annealed in 11 s, f = 12.2526. Structure annealed in 11 s, f = 11.7545. Structure annealed in 11 s, f = 10.4168. Structure annealed in 11 s, f = 14.9059. Structure annealed in 11 s, f = 13.9512. Structure annealed in 11 s, f = 8.94048. Structure annealed in 11 s, f = 19.6157. Structure annealed in 11 s, f = 10.3005. Structure annealed in 11 s, f = 20.3668. Structure annealed in 11 s, f = 23.5414. Structure annealed in 11 s, f = 39.0316. Structure annealed in 11 s, f = 28.7274. Structure annealed in 11 s, f = 35.1272. Structure annealed in 11 s, f = 19.1256. Structure annealed in 11 s, f = 10.1013. Structure annealed in 11 s, f = 8.97431. Structure annealed in 11 s, f = 12.2663. Structure annealed in 11 s, f = 9.05971. Structure annealed in 11 s, f = 16.4733. Structure annealed in 11 s, f = 11.8975. Structure annealed in 11 s, f = 12.8532. Structure annealed in 11 s, f = 9.89484. Structure annealed in 11 s, f = 11.7379. Structure annealed in 11 s, f = 17.8978. Structure annealed in 11 s, f = 26.1919. Structure annealed in 11 s, f = 18.8064. Structure annealed in 11 s, f = 33.9496. Structure annealed in 11 s, f = 12.7214. Structure annealed in 11 s, f = 23.8848. Structure annealed in 11 s, f = 36.9687. Structure annealed in 11 s, f = 11.9826. Structure annealed in 11 s, f = 23.5240. Structure annealed in 11 s, f = 13.9298. Structure annealed in 11 s, f = 22.2925. Structure annealed in 11 s, f = 10.4383. Structure annealed in 11 s, f = 28.4212. Structure annealed in 11 s, f = 16.7603. Structure annealed in 11 s, f = 35.2380. Structure annealed in 11 s, f = 24.3778. Structure annealed in 11 s, f = 24.4309. Structure annealed in 11 s, f = 30.7973. Structure annealed in 11 s, f = 17.7263. Structure annealed in 11 s, f = 9.68316. Structure annealed in 10 s, f = 21.8892. Structure annealed in 11 s, f = 10.8937. Structure annealed in 11 s, f = 37.1516. Structure annealed in 11 s, f = 17.4853. Structure annealed in 11 s, f = 8.73518. Structure annealed in 11 s, f = 30.7750. Structure annealed in 10 s, f = 26.1958. Structure annealed in 10 s, f = 14.9457. Structure annealed in 11 s, f = 52.9358. 100 structures finished in 55 s (0 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 8.49 50 14.0 0.67 7 11.1 0.45 9 125.4 20.82 2 8.74 48 13.9 0.68 9 11.3 0.37 8 113.2 13.07 3 8.77 40 13.8 0.76 4 10.6 0.23 10 119.6 19.77 4 8.94 55 15.2 0.67 7 11.4 0.46 10 120.6 18.91 5 8.97 53 15.7 0.80 6 10.2 0.32 10 119.5 10.12 6 9.00 41 14.3 0.67 6 11.1 0.30 11 133.4 19.37 7 9.06 47 15.1 0.73 9 11.2 0.38 8 122.0 14.55 8 9.09 50 15.0 0.69 5 12.6 0.24 9 122.3 12.53 9 9.68 54 16.6 0.64 8 11.8 0.49 10 138.7 18.24 10 9.87 52 16.1 0.74 9 11.5 0.34 9 122.5 17.18 11 9.89 51 14.3 0.76 7 13.2 0.43 10 117.6 18.86 12 10.05 52 16.1 0.74 8 11.1 0.34 10 122.3 22.95 13 10.06 46 15.2 0.77 11 12.7 0.32 10 124.0 19.29 14 10.10 47 15.0 0.68 13 12.1 0.35 9 118.6 22.15 15 10.23 56 15.8 0.68 9 13.2 0.35 11 151.2 18.68 16 10.30 56 16.9 0.78 7 11.8 0.36 13 142.3 17.94 17 10.42 59 16.6 0.71 11 13.9 0.47 12 128.3 11.59 18 10.44 45 14.8 1.18 5 10.7 0.31 11 140.4 15.14 19 10.89 47 14.5 1.17 12 12.7 0.49 9 122.2 19.47 20 11.01 55 16.0 0.78 12 13.6 0.36 11 143.5 15.41 Ave 9.70 50 15.3 0.76 8 11.9 0.37 10 127.4 17.30 +/- 0.74 5 0.9 0.14 2 1.0 0.07 1 10.2 3.43 Min 8.49 40 13.8 0.64 4 10.2 0.23 8 113.2 10.12 Max 11.01 59 16.9 1.18 13 13.9 0.49 13 151.2 22.95 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, 644 upper limits, 897 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, 530 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, 530 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 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 153 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, 1806 peaks, 451 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, 530 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 3070 peaks set. - candid:loadlists: peaks select none 0 of 3070 peaks, 0 of 3070 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3070 peaks deleted. - candid:loadlists: peaks select "! *, *" 3070 of 3070 peaks, 3070 of 3070 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 : 554 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1037 without assignment : 476 with assignment : 561 with unique assignment : 561 with multiple assignment : 0 with reference assignment : 467 with identical reference assignment : 415 with compatible reference assignment : 0 with incompatible reference assignment : 46 with additional reference assignment : 6 with additional assignment : 100 Atoms with eliminated volume contribution > 2.5: HN PHE 41 2.6 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 HN ARG+ 58 3.9 HN LYS+ 67 2.8 HN GLU- 85 3.5 HN TYR 87 5.0 HN GLU- 90 2.8 Peaks: selected : 1806 with diagonal assignment : 166 without assignment possibility : 719 with one assignment possibility : 104 with multiple assignment possibilities : 817 with given assignment possibilities : 0 with unique volume contribution : 914 with multiple volume contributions : 0 eliminated by violation filter : 7 Peaks: selected : 1806 without assignment : 816 with assignment : 990 with unique assignment : 990 with multiple assignment : 0 with reference assignment : 451 with identical reference assignment : 319 with compatible reference assignment : 0 with incompatible reference assignment : 61 with additional reference assignment : 71 with additional assignment : 610 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 4.5 HB2 LEU 45 2.9 HB3 PRO 46 3.0 HG3 PRO 46 3.5 HA THR 64 3.3 HA ASN 65 5.0 HB3 ASN 65 3.6 HG3 ARG+ 71 2.6 HD3 LYS+ 77 2.5 HA LEU 79 3.4 HD3 LYS+ 80 2.9 HA GLN 81 2.9 HA LEU 82 4.4 HB VAL 84 2.8 QG2 VAL 84 2.7 HA GLN 89 4.3 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 : 109 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 227 without assignment : 120 with assignment : 107 with unique assignment : 107 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 : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.8 HE1 HIS 75 2.6 - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1037 of 3070 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.58E+08 set for 964 atoms. - candid: peaks select " ** list=2" 1806 of 3070 peaks, 1806 of 3070 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.13E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 3070 peaks, 227 of 3070 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.19E+08 set for 964 atoms. - candid: peaks unassign ** Assignment of 3070 peaks deleted. - candid: peaks select ** 3070 of 3070 peaks, 3070 of 3070 assignments selected. - candid: peaks select " ** list=1" 1037 of 3070 peaks, 1037 of 3070 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1037 peaks, 513 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1037 peaks, 467 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.23E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 448 upper limits added, 0/65 at lower/upper bound, average 4.79 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 448 upper limits, 448 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 6.2% 4.00-4.99 A: 246 54.9% 5.00-5.99 A: 174 38.8% 6.00- A: 0 0.0% All: 448 100.0% - candid: peaks select " ** list=2" 1806 of 3070 peaks, 1806 of 3070 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1806 peaks, 932 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1806 peaks, 451 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 766 upper limits added, 1/127 at lower/upper bound, average 4.69 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 766 upper limits, 766 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 121 15.8% 4.00-4.99 A: 343 44.8% 5.00-5.99 A: 295 38.5% 6.00- A: 0 0.0% All: 766 100.0% - candid: peaks select " ** list=3" 227 of 3070 peaks, 227 of 3070 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 92 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 3.34E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 80 upper limits added, 0/24 at lower/upper bound, average 5.01 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 80 upper limits, 80 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 11.2% 4.00-4.99 A: 22 27.5% 5.00-5.99 A: 49 61.2% 6.00- A: 0 0.0% All: 80 100.0% - candid: distance delete 80 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 448 upper limits, 448 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 766 upper limits, 766 assignments. - candid: distance unique 350 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 80 upper limits, 80 assignments. - candid: distance unique 28 duplicate distance constraints deleted. - candid: distance multiple 342 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 574 upper limits, 574 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.3% 3.00-3.99 A: 42 7.3% 4.00-4.99 A: 224 39.0% 5.00-5.99 A: 306 53.3% 6.00- A: 0 0.0% All: 574 100.0% - 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, 574 upper limits, 574 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 = 12.2135. Structure annealed in 10 s, f = 9.31617. Structure annealed in 9 s, f = 16.0272. Structure annealed in 10 s, f = 26.8740. Structure annealed in 10 s, f = 12.8032. Structure annealed in 10 s, f = 12.0554. Structure annealed in 10 s, f = 12.5118. Structure annealed in 10 s, f = 31.9298. Structure annealed in 10 s, f = 12.3218. Structure annealed in 9 s, f = 10.9700. Structure annealed in 10 s, f = 12.0947. Structure annealed in 9 s, f = 15.6136. Structure annealed in 10 s, f = 9.95690. Structure annealed in 9 s, f = 14.1605. Structure annealed in 10 s, f = 18.6736. Structure annealed in 10 s, f = 8.37067. Structure annealed in 10 s, f = 10.6073. Structure annealed in 9 s, f = 10.6756. Structure annealed in 10 s, f = 17.6123. Structure annealed in 9 s, f = 24.5242. Structure annealed in 10 s, f = 17.1041. Structure annealed in 9 s, f = 15.2599. Structure annealed in 10 s, f = 37.1807. Structure annealed in 10 s, f = 11.9570. Structure annealed in 10 s, f = 32.8635. Structure annealed in 10 s, f = 9.94244. Structure annealed in 10 s, f = 10.5613. Structure annealed in 10 s, f = 12.2726. Structure annealed in 10 s, f = 7.40671. Structure annealed in 10 s, f = 10.1144. Structure annealed in 10 s, f = 19.0077. Structure annealed in 10 s, f = 11.4604. Structure annealed in 10 s, f = 17.3219. Structure annealed in 9 s, f = 19.0390. Structure annealed in 10 s, f = 17.1451. Structure annealed in 9 s, f = 11.6201. Structure annealed in 9 s, f = 11.9803. Structure annealed in 9 s, f = 19.8693. Structure annealed in 10 s, f = 9.35010. Structure annealed in 10 s, f = 20.1392. Structure annealed in 9 s, f = 19.8576. Structure annealed in 10 s, f = 29.0603. Structure annealed in 10 s, f = 15.8517. Structure annealed in 9 s, f = 14.2506. Structure annealed in 10 s, f = 11.3024. Structure annealed in 9 s, f = 39.0872. Structure annealed in 10 s, f = 28.3170. Structure annealed in 10 s, f = 10.3038. Structure annealed in 10 s, f = 10.1381. Structure annealed in 10 s, f = 31.7431. Structure annealed in 10 s, f = 13.5656. Structure annealed in 10 s, f = 13.6602. Structure annealed in 10 s, f = 18.4921. Structure annealed in 10 s, f = 17.3562. Structure annealed in 10 s, f = 11.1182. Structure annealed in 10 s, f = 10.2407. Structure annealed in 10 s, f = 8.94364. Structure annealed in 9 s, f = 8.12026. Structure annealed in 10 s, f = 20.1245. Structure annealed in 10 s, f = 49.8261. Structure annealed in 10 s, f = 10.2921. Structure annealed in 10 s, f = 14.5607. Structure annealed in 10 s, f = 18.2093. Structure annealed in 9 s, f = 10.9517. Structure annealed in 10 s, f = 19.9900. Structure annealed in 10 s, f = 18.2794. Structure annealed in 10 s, f = 23.0677. Structure annealed in 9 s, f = 8.89768. Structure annealed in 10 s, f = 19.4112. Structure annealed in 9 s, f = 9.37201. Structure annealed in 10 s, f = 36.5933. Structure annealed in 9 s, f = 15.8485. Structure annealed in 10 s, f = 29.2327. Structure annealed in 10 s, f = 15.2686. Structure annealed in 9 s, f = 12.9275. Structure annealed in 10 s, f = 9.44347. Structure annealed in 10 s, f = 14.7040. Structure annealed in 10 s, f = 21.6784. Structure annealed in 10 s, f = 9.86002. Structure annealed in 9 s, f = 16.5570. Structure annealed in 10 s, f = 7.73859. Structure annealed in 10 s, f = 16.7923. Structure annealed in 10 s, f = 31.5265. Structure annealed in 10 s, f = 18.0047. Structure annealed in 10 s, f = 19.5372. Structure annealed in 9 s, f = 10.1976. Structure annealed in 10 s, f = 9.78010. Structure annealed in 10 s, f = 18.2106. Structure annealed in 9 s, f = 14.1309. Structure annealed in 10 s, f = 10.6477. Structure annealed in 9 s, f = 16.2560. Structure annealed in 9 s, f = 12.7429. Structure annealed in 10 s, f = 17.4554. Structure annealed in 9 s, f = 9.47426. Structure annealed in 10 s, f = 11.1985. Structure annealed in 10 s, f = 18.2494. Structure annealed in 9 s, f = 18.5453. Structure annealed in 10 s, f = 24.6961. Structure annealed in 9 s, f = 10.7522. Structure annealed in 10 s, f = 10.9407. 100 structures finished in 49 s (0 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.41 29 10.5 1.55 2 6.0 0.30 5 83.3 18.78 2 7.74 31 11.5 1.44 3 6.5 0.32 4 88.2 18.27 3 8.12 35 12.2 1.32 3 7.6 0.38 5 86.1 19.26 4 8.37 36 12.2 1.29 4 8.6 0.38 6 99.3 18.25 5 8.90 39 12.9 1.35 5 9.3 0.36 4 85.2 19.35 6 8.94 37 13.3 1.23 6 8.7 0.34 7 99.4 20.04 7 9.32 33 12.5 1.53 6 9.2 0.34 5 83.1 12.31 8 9.35 28 10.8 1.79 5 7.8 0.41 6 109.5 22.19 9 9.37 35 13.1 1.32 7 9.9 0.40 8 120.7 14.26 10 9.44 37 13.0 1.43 6 9.3 0.45 8 99.6 19.23 11 9.47 41 14.0 1.19 7 9.7 0.41 7 104.4 15.71 12 9.78 34 13.2 1.44 4 10.0 0.34 6 94.2 19.55 13 9.86 43 13.4 1.38 7 9.9 0.38 9 120.3 17.55 14 9.94 39 13.8 1.41 5 8.5 0.31 11 121.5 18.34 15 9.96 42 14.5 0.96 8 11.4 0.33 9 136.8 19.61 16 10.11 40 14.1 1.18 10 9.4 0.39 7 107.1 18.18 17 10.14 29 11.9 1.74 7 8.1 0.37 6 89.1 20.07 18 10.20 41 14.4 1.63 8 9.4 0.27 7 112.3 20.97 19 10.24 34 12.7 1.63 9 8.6 0.31 6 76.3 10.93 20 10.29 43 14.4 1.17 9 10.4 0.36 7 115.4 20.23 Ave 9.35 36 12.9 1.40 6 8.9 0.36 7 101.6 18.15 +/- 0.84 5 1.1 0.20 2 1.3 0.04 2 15.8 2.76 Min 7.41 28 10.5 0.96 2 6.0 0.27 4 76.3 10.93 Max 10.29 43 14.5 1.79 10 11.4 0.45 11 136.8 22.19 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 05-Jan-2005 22:40:48