03-Jan-2005 23:05:27 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, 528 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1034 peaks, 468 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 HB2 PHE 60 2.879 2.912 0.200 7 HB2 LEU 66 1.023 0.978 0.045 1 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 314 1 0.033 HB2 PHE 60 326 1 0.192 HB2 PHE 60 464 1 -0.116 HB2 PHE 60 466 1 0.036 HB2 PHE 60 567 1 -0.045 HB2 LEU 66 879 1 0.200 HB2 PHE 60 880 1 -0.159 HB2 PHE 60 7 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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 4 HB2 PRO 43 2.347 2.333 0.201 6 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 4.183 0.040 3 HB3 LEU 50 1.265 1.301 0.045 12 HB2 HIS 51 3.288 3.278 0.592 7 HA ARG+ 52 5.088 5.077 0.042 12 HB3 ARG+ 52 1.473 1.440 0.033 16 HB3 LEU 54 1.660 1.857 0.788 10 CG LEU 54 29.567 27.872 1.695 4 CD2 LEU 54 26.821 23.416 3.405 4 CB ALA 57 16.456 58.028 41.572 2 CG ARG+ 58 26.977 21.794 5.183 1 HB3 TYR 59 2.567 2.678 0.136 3 CA PHE 60 56.870 43.162 13.708 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 19.555 40.879 14 CD1 ILE 61 28.079 55.416 35.707 5 HA SER 63 3.902 3.805 0.102 3 CA THR 64 66.998 57.728 9.270 2 CB THR 64 68.606 45.374 40.848 2 CG2 THR 64 22.213 59.536 39.131 2 CG LEU 66 27.944 26.670 1.297 6 CA THR 68 66.599 25.680 40.919 3 HA THR 68 3.808 3.825 0.031 6 CB THR 68 68.847 27.208 41.639 3 CG2 THR 68 22.338 47.703 40.913 2 CA HIS 69 60.757 60.054 0.731 3 CD ARG+ 71 43.731 44.133 0.402 6 CB SER 72 66.339 59.023 41.193 3 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 6 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 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 23.097 38.352 1 CB GLN 89 29.452 28.994 0.458 3 49 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 -5.183 CG ARG+ 58 74 1 0.031 HA THR 68 74 3 40.913 CG2 THR 68 146 3 39.131 CG2 THR 64 147 2 -0.089 HA SER 63 148 1 -0.102 HA SER 63 148 2 -0.097 HA SER 63 180 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 40.879 CG2 ILE 61 192 3 40.879 CG2 ILE 61 195 3 40.879 CG2 ILE 61 196 3 40.879 CG2 ILE 61 230 3 0.448 CA TYR 87 244 3 41.572 CB ALA 57 245 3 41.572 CB ALA 57 316 1 0.041 HB3 LEU 50 325 3 27.337 CD1 ILE 61 326 3 27.337 CD1 ILE 61 329 3 27.337 CD1 ILE 61 330 3 27.337 CD1 ILE 61 335 1 0.174 HB3 ASP- 44 335 2 -0.040 HA ASP- 44 343 1 -0.592 HB2 HIS 51 397 3 5.105 CD PRO 43 406 3 5.115 CD PRO 43 420 2 0.034 HA2 GLY 47 539 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 3 -40.848 CB THR 64 809 3 -41.639 CB THR 68 810 3 -41.639 CB THR 68 811 3 -41.639 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 3 -40.919 CA THR 68 837 3 -40.919 CA THR 68 881 1 -0.788 HB3 LEU 54 891 3 -41.193 CB SER 72 914 3 -3.405 CD2 LEU 54 915 3 -3.329 CD2 LEU 54 930 3 -38.352 CB SER 88 955 1 -0.048 HB2 PRO 46 956 1 -0.048 HB2 PRO 46 1018 2 0.045 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 35.707 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 1256 1 0.032 HB3 LEU 50 1260 1 0.042 HB3 LEU 50 1272 1 0.041 HB3 LEU 50 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 0.040 HA2 GLY 47 1334 2 0.034 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 1379 1 -0.042 HA ARG+ 52 1383 1 -0.042 HA ARG+ 52 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 -13.708 CA PHE 60 1403 3 -5.616 CB THR 64 1404 3 -9.270 CA THR 64 1405 3 -9.270 CA THR 64 1406 3 35.515 CG2 THR 64 1416 3 -34.443 CA THR 68 1417 3 9.818 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 1432 3 -7.316 CB SER 72 1433 3 -7.316 CB SER 72 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 1567 3 0.792 CG2 ILE 61 1568 3 0.792 CG2 ILE 61 1569 3 0.792 CG2 ILE 61 1570 3 0.792 CG2 ILE 61 1571 3 0.792 CG2 ILE 61 1572 3 0.792 CG2 ILE 61 1573 3 0.792 CG2 ILE 61 1574 3 0.792 CG2 ILE 61 1575 3 0.792 CG2 ILE 61 1576 3 0.792 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 0.045 HB3 LEU 50 1666 2 0.045 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 60 210 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, 528 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1943 of 5127 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 8.21E+06 set for 964 atoms. - candid: peaks calibrate " ** list=1" 465 upper limits added, 0/0 at lower/upper bound, average 3.88 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 465 upper limits, 1371 assignments. - candid: caltab Distance constraints: -2.99 A: 15 3.2% 3.00-3.99 A: 263 56.6% 4.00-4.99 A: 184 39.6% 5.00-5.99 A: 3 0.6% 6.00- A: 0 0.0% All: 465 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 2745 of 5127 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 5.10E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 593 upper limits added, 11/5 at lower/upper bound, average 3.79 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 593 upper limits, 1708 assignments. - candid: caltab Distance constraints: -2.99 A: 75 12.6% 3.00-3.99 A: 286 48.2% 4.00-4.99 A: 210 35.4% 5.00-5.99 A: 22 3.7% 6.00- A: 0 0.0% All: 593 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 439 of 5127 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.79E+06 set for 964 atoms. - candid: peaks calibrate " ** list=3" 98 upper limits added, 3/0 at lower/upper bound, average 3.46 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 98 upper limits, 309 assignments. - candid: caltab Distance constraints: -2.99 A: 15 15.3% 3.00-3.99 A: 72 73.5% 4.00-4.99 A: 11 11.2% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 98 100.0% - candid: distance delete 309 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 465 upper limits, 1371 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 593 upper limits, 1708 assignments. - candid: distance unique 43 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 98 upper limits, 309 assignments. - candid: distance unique 3 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 148 of 1110 distance constraints, 371 of 3292 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 148 constraints: 0 unchanged, 148 combined, 0 deleted. - candid: distance select "*, *" 1110 of 1110 distance constraints, 3708 of 3708 assignments selected. - candid: distance multiple 300 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 810 upper limits, 2933 assignments. - candid: caltab Distance constraints: -2.99 A: 78 9.6% 3.00-3.99 A: 440 54.3% 4.00-4.99 A: 280 34.6% 5.00-5.99 A: 12 1.5% 6.00- A: 0 0.0% All: 810 100.0% - 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, 810 upper limits, 2933 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 43948). Structure annealed in 18 s, f = 162.161. Structure annealed in 18 s, f = 165.272. Structure annealed in 18 s, f = 198.199. Structure annealed in 18 s, f = 133.881. Structure annealed in 18 s, f = 182.262. Structure annealed in 18 s, f = 210.769. Structure annealed in 18 s, f = 197.444. Structure annealed in 17 s, f = 151.934. Structure annealed in 18 s, f = 175.468. Structure annealed in 18 s, f = 187.031. Structure annealed in 18 s, f = 142.801. Structure annealed in 18 s, f = 193.141. Structure annealed in 18 s, f = 211.375. Structure annealed in 18 s, f = 183.494. Structure annealed in 18 s, f = 152.990. Structure annealed in 18 s, f = 161.196. Structure annealed in 18 s, f = 179.340. Structure annealed in 18 s, f = 181.659. Structure annealed in 18 s, f = 144.386. Structure annealed in 18 s, f = 189.839. Structure annealed in 18 s, f = 244.763. Structure annealed in 18 s, f = 207.365. Structure annealed in 18 s, f = 199.511. Structure annealed in 18 s, f = 187.231. Structure annealed in 18 s, f = 191.732. Structure annealed in 18 s, f = 197.340. Structure annealed in 18 s, f = 217.548. Structure annealed in 18 s, f = 151.551. Structure annealed in 17 s, f = 181.429. Structure annealed in 18 s, f = 149.820. Structure annealed in 18 s, f = 160.410. Structure annealed in 18 s, f = 176.119. Structure annealed in 18 s, f = 160.901. Structure annealed in 18 s, f = 146.911. Structure annealed in 18 s, f = 193.147. Structure annealed in 18 s, f = 183.569. Structure annealed in 18 s, f = 181.269. Structure annealed in 18 s, f = 184.413. Structure annealed in 17 s, f = 183.825. Structure annealed in 18 s, f = 170.151. Structure annealed in 18 s, f = 176.448. Structure annealed in 18 s, f = 193.281. Structure annealed in 18 s, f = 176.311. Structure annealed in 18 s, f = 172.269. Structure annealed in 18 s, f = 206.183. Structure annealed in 18 s, f = 187.803. Structure annealed in 18 s, f = 157.300. Structure annealed in 18 s, f = 194.594. Structure annealed in 18 s, f = 173.784. Structure annealed in 18 s, f = 227.439. Structure annealed in 18 s, f = 177.912. Structure annealed in 18 s, f = 170.263. Structure annealed in 18 s, f = 169.474. Structure annealed in 18 s, f = 199.697. Structure annealed in 18 s, f = 174.753. Structure annealed in 18 s, f = 215.197. Structure annealed in 18 s, f = 204.347. Structure annealed in 18 s, f = 181.967. Structure annealed in 18 s, f = 183.764. Structure annealed in 18 s, f = 211.199. Structure annealed in 17 s, f = 168.112. Structure annealed in 18 s, f = 212.079. Structure annealed in 18 s, f = 198.546. Structure annealed in 18 s, f = 168.421. Structure annealed in 18 s, f = 191.024. Structure annealed in 18 s, f = 181.255. Structure annealed in 18 s, f = 201.173. Structure annealed in 18 s, f = 223.920. Structure annealed in 18 s, f = 187.762. Structure annealed in 18 s, f = 144.518. Structure annealed in 18 s, f = 175.776. Structure annealed in 18 s, f = 197.285. Structure annealed in 17 s, f = 143.954. Structure annealed in 18 s, f = 185.419. Structure annealed in 18 s, f = 164.976. Structure annealed in 18 s, f = 199.538. Structure annealed in 18 s, f = 163.537. Structure annealed in 18 s, f = 190.077. Structure annealed in 18 s, f = 215.794. Structure annealed in 18 s, f = 185.514. Structure annealed in 18 s, f = 183.865. Structure annealed in 18 s, f = 181.064. Structure annealed in 18 s, f = 193.664. Structure annealed in 18 s, f = 176.461. Structure annealed in 18 s, f = 181.868. Structure annealed in 18 s, f = 154.700. Structure annealed in 18 s, f = 218.783. Structure annealed in 18 s, f = 196.118. Structure annealed in 18 s, f = 206.719. Structure annealed in 18 s, f = 235.860. Structure annealed in 18 s, f = 226.192. Structure annealed in 18 s, f = 199.092. Structure annealed in 18 s, f = 194.827. Structure annealed in 18 s, f = 172.321. Structure annealed in 18 s, f = 153.607. Structure annealed in 18 s, f = 143.194. Structure annealed in 17 s, f = 159.290. Structure annealed in 16 s, f = 193.670. Structure annealed in 18 s, f = 192.093. Structure annealed in 16 s, f = 211.326. 100 structures finished in 162 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 1 133.88 9 112.7 2.15 77 45.3 0.76 26 479.5 47.06 2 142.80 11 114.0 1.88 99 55.6 0.71 26 442.0 59.53 3 143.19 4 106.4 3.07 93 55.4 0.81 33 625.9 85.01 4 143.95 9 114.5 2.67 88 53.9 0.63 30 525.8 60.70 5 144.39 8 114.3 2.61 85 53.2 0.83 32 595.2 47.19 6 144.52 8 108.0 1.91 87 49.0 0.78 32 611.5 57.72 7 146.91 14 110.8 2.43 100 55.4 0.66 30 501.9 50.35 8 149.82 12 109.3 2.32 93 54.7 0.71 29 589.6 57.51 9 151.55 5 115.7 2.16 93 54.2 0.76 29 678.9 75.68 10 151.93 13 110.7 2.04 77 47.7 0.86 30 667.8 79.29 11 152.99 10 115.1 2.13 91 50.2 0.70 33 563.7 88.50 12 153.61 10 115.2 2.38 115 61.9 0.85 31 577.9 58.05 13 154.70 10 111.8 2.08 112 63.8 0.84 29 545.8 57.19 14 157.30 10 117.0 2.27 97 58.1 1.01 27 580.9 66.11 15 159.29 8 121.7 2.51 133 69.0 0.94 27 436.6 47.61 16 160.41 9 115.0 1.78 114 62.4 0.79 33 680.2 69.89 17 160.90 9 113.4 2.23 130 67.0 0.78 32 563.9 59.98 18 161.20 7 112.4 2.99 112 62.3 0.87 37 708.0 82.01 19 162.16 13 114.0 2.49 99 54.9 0.77 33 660.4 62.12 20 163.54 8 118.4 1.95 102 61.9 0.89 28 584.7 82.27 Ave 151.95 9 113.5 2.30 100 56.8 0.80 30 581.0 64.69 +/- 7.95 2 3.4 0.34 15 6.2 0.09 3 75.6 12.92 Min 133.88 4 106.4 1.78 77 45.3 0.63 26 436.6 47.06 Max 163.54 14 121.7 3.07 133 69.0 1.01 37 708.0 88.50 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, 810 upper limits, 2933 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 189 with multiple volume contributions : 367 eliminated by violation filter : 0 Peaks: selected : 1034 without assignment : 478 with assignment : 556 with unique assignment : 230 with multiple assignment : 326 with reference assignment : 468 with identical reference assignment : 190 with compatible reference assignment : 274 with incompatible reference assignment : 1 with additional reference assignment : 3 with additional assignment : 91 Atoms with eliminated volume contribution > 2.5: HG3 PRO 46 4.2 HN ARG+ 52 4.0 HN ALA 57 3.0 HA PHE 60 2.8 HN LYS+ 67 3.0 HN GLU- 85 5.6 HN TYR 87 7.0 HN GLU- 90 5.0 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 230 with multiple volume contributions : 465 eliminated by violation filter : 0 Peaks: selected : 1566 without assignment : 790 with assignment : 776 with unique assignment : 333 with multiple assignment : 443 with reference assignment : 456 with identical reference assignment : 182 with compatible reference assignment : 158 with incompatible reference assignment : 32 with additional reference assignment : 84 with additional assignment : 404 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB2 LEU 45 2.9 HB3 PRO 46 2.6 HG3 PRO 46 4.0 QB ALA 55 3.0 HB2 PHE 60 4.9 QG2 THR 64 6.1 HA ASN 65 3.6 HB3 ASN 65 4.0 HA LEU 82 4.1 HB2 LEU 82 3.6 HB VAL 84 3.0 HA GLN 89 7.1 HB3 GLU- 90 6.2 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 35 with multiple volume contributions : 76 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 115 with assignment : 112 with unique assignment : 41 with multiple assignment : 71 with reference assignment : 79 with identical reference assignment : 32 with compatible reference assignment : 45 with incompatible reference assignment : 0 with additional reference assignment : 2 with additional assignment : 35 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1653 of 4579 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.39E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 2522 of 4579 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.43E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 404 of 4579 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.75E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 4579 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1541 of 4277 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.65E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 462 upper limits added, 0/5 at lower/upper bound, average 4.35 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 462 upper limits, 966 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 131 28.4% 4.00-4.99 A: 261 56.5% 5.00-5.99 A: 66 14.3% 6.00- A: 0 0.0% All: 462 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 2362 of 4277 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.11E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 591 upper limits added, 5/13 at lower/upper bound, average 4.09 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 591 upper limits, 1323 assignments. - candid: caltab Distance constraints: -2.99 A: 40 6.8% 3.00-3.99 A: 223 37.7% 4.00-4.99 A: 257 43.5% 5.00-5.99 A: 71 12.0% 6.00- A: 0 0.0% All: 591 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 374 of 4277 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.75E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 92 upper limits added, 0/8 at lower/upper bound, average 4.66 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 92 upper limits, 238 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 12 13.0% 4.00-4.99 A: 49 53.3% 5.00-5.99 A: 30 32.6% 6.00- A: 0 0.0% All: 92 100.0% - candid: distance delete 238 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 462 upper limits, 966 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 591 upper limits, 1323 assignments. - candid: distance unique 101 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 92 upper limits, 238 assignments. - candid: distance unique 4 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 111 of 1040 distance constraints, 260 of 2383 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 111 constraints: 3 unchanged, 108 combined, 0 deleted. - candid: distance select "*, *" 1040 of 1040 distance constraints, 2633 of 2633 assignments selected. - candid: distance multiple 335 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 705 upper limits, 1993 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.7% 3.00-3.99 A: 199 28.2% 4.00-4.99 A: 381 54.0% 5.00-5.99 A: 106 15.0% 6.00- A: 0 0.0% All: 705 100.0% - 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, 705 upper limits, 1993 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 43948). Structure annealed in 14 s, f = 54.8436. Structure annealed in 14 s, f = 49.4811. Structure annealed in 14 s, f = 61.6422. Structure annealed in 13 s, f = 65.4006. Structure annealed in 14 s, f = 52.9275. Structure annealed in 14 s, f = 65.6157. Structure annealed in 13 s, f = 61.3549. Structure annealed in 13 s, f = 49.2512. Structure annealed in 13 s, f = 54.6210. Structure annealed in 13 s, f = 65.0435. Structure annealed in 13 s, f = 74.2072. Structure annealed in 14 s, f = 69.0363. Structure annealed in 13 s, f = 75.1712. Structure annealed in 14 s, f = 58.1262. Structure annealed in 14 s, f = 53.4771. Structure annealed in 14 s, f = 69.7826. Structure annealed in 14 s, f = 57.2545. Structure annealed in 14 s, f = 69.0858. Structure annealed in 13 s, f = 70.7736. Structure annealed in 13 s, f = 72.5937. Structure annealed in 13 s, f = 65.4860. Structure annealed in 13 s, f = 70.6631. Structure annealed in 14 s, f = 63.9336. Structure annealed in 14 s, f = 49.7960. Structure annealed in 13 s, f = 60.2784. Structure annealed in 13 s, f = 56.4945. Structure annealed in 14 s, f = 83.0444. Structure annealed in 14 s, f = 63.4036. Structure annealed in 13 s, f = 67.8215. Structure annealed in 14 s, f = 53.5969. Structure annealed in 14 s, f = 82.2300. Structure annealed in 13 s, f = 50.0128. Structure annealed in 13 s, f = 56.4119. Structure annealed in 13 s, f = 46.2821. Structure annealed in 14 s, f = 46.1365. Structure annealed in 13 s, f = 64.3341. Structure annealed in 14 s, f = 116.096. Structure annealed in 14 s, f = 59.8271. Structure annealed in 14 s, f = 63.3505. Structure annealed in 13 s, f = 56.6985. Structure annealed in 14 s, f = 60.9456. Structure annealed in 14 s, f = 59.9787. Structure annealed in 13 s, f = 46.6465. Structure annealed in 14 s, f = 66.6310. Structure annealed in 13 s, f = 61.3713. Structure annealed in 13 s, f = 74.2909. Structure annealed in 13 s, f = 48.3915. Structure annealed in 14 s, f = 59.4720. Structure annealed in 13 s, f = 52.4320. Structure annealed in 13 s, f = 43.5160. Structure annealed in 13 s, f = 58.4728. Structure annealed in 13 s, f = 42.5054. Structure annealed in 14 s, f = 66.0917. Structure annealed in 14 s, f = 66.5655. Structure annealed in 14 s, f = 67.5203. Structure annealed in 14 s, f = 62.1676. Structure annealed in 13 s, f = 66.5718. Structure annealed in 14 s, f = 46.4217. Structure annealed in 14 s, f = 54.5017. Structure annealed in 14 s, f = 58.6766. Structure annealed in 13 s, f = 46.9996. Structure annealed in 13 s, f = 73.2009. Structure annealed in 13 s, f = 55.0444. Structure annealed in 14 s, f = 59.4053. Structure annealed in 13 s, f = 58.0763. Structure annealed in 14 s, f = 56.7243. Structure annealed in 14 s, f = 62.5144. Structure annealed in 14 s, f = 51.4081. Structure annealed in 13 s, f = 60.1145. Structure annealed in 13 s, f = 43.2370. Structure annealed in 13 s, f = 52.8021. Structure annealed in 14 s, f = 53.9657. Structure annealed in 13 s, f = 57.3116. Structure annealed in 13 s, f = 75.8575. Structure annealed in 14 s, f = 97.1364. Structure annealed in 14 s, f = 93.5728. Structure annealed in 14 s, f = 50.2236. Structure annealed in 14 s, f = 57.1964. Structure annealed in 14 s, f = 64.1557. Structure annealed in 13 s, f = 51.6520. Structure annealed in 14 s, f = 61.7896. Structure annealed in 13 s, f = 88.2178. Structure annealed in 14 s, f = 55.2713. Structure annealed in 14 s, f = 70.9681. Structure annealed in 13 s, f = 54.7831. Structure annealed in 13 s, f = 65.5984. Structure annealed in 13 s, f = 53.3231. Structure annealed in 13 s, f = 59.3757. Structure annealed in 13 s, f = 51.4778. Structure annealed in 14 s, f = 68.2353. Structure annealed in 13 s, f = 54.9934. Structure annealed in 14 s, f = 57.3592. Structure annealed in 14 s, f = 84.2137. Structure annealed in 13 s, f = 70.2835. Structure annealed in 13 s, f = 65.7599. Structure annealed in 13 s, f = 53.5911. Structure annealed in 13 s, f = 76.8989. Structure annealed in 13 s, f = 55.4258. Structure annealed in 13 s, f = 66.7907. Structure annealed in 13 s, f = 46.7751. 100 structures finished in 122 s (1 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.51 7 44.2 1.54 27 25.9 0.48 21 298.8 39.59 2 43.24 8 44.5 1.41 36 26.5 0.46 20 298.6 40.75 3 43.52 10 46.9 1.89 28 22.1 0.41 19 254.3 30.97 4 46.14 9 45.0 1.43 39 26.7 0.50 22 288.5 47.74 5 46.28 11 45.8 1.47 20 23.4 0.77 17 261.3 38.44 6 46.42 10 45.7 1.39 36 24.4 0.58 23 359.0 41.70 7 46.65 9 44.0 1.47 39 29.6 0.56 24 327.5 39.01 8 46.78 11 41.6 2.24 34 25.5 0.51 22 276.5 24.47 9 47.00 9 45.0 1.91 38 24.6 0.57 25 350.3 25.61 10 48.39 11 46.4 1.74 27 24.9 0.50 27 339.3 25.35 11 49.25 12 49.6 1.51 38 26.7 0.48 22 305.4 35.21 12 49.48 12 47.8 1.81 37 26.1 0.59 26 365.2 37.48 13 49.80 11 47.7 1.68 35 27.6 0.74 24 330.1 31.03 14 50.01 10 49.5 1.75 39 29.9 0.62 23 305.7 23.24 15 50.22 11 48.1 1.75 28 25.7 0.45 21 312.7 36.47 16 51.41 14 48.2 1.55 27 23.8 0.57 21 312.3 43.44 17 51.48 11 50.0 1.62 39 24.6 0.85 21 317.1 51.56 18 51.65 10 48.7 1.55 37 27.4 0.52 25 362.8 45.73 19 52.43 10 49.7 1.64 67 37.1 0.69 19 276.5 30.80 20 52.80 14 49.8 1.52 33 26.2 0.61 23 350.9 45.82 Ave 48.27 11 46.9 1.64 35 26.4 0.57 22 314.6 36.72 +/- 3.01 2 2.3 0.20 9 3.1 0.11 2 32.6 8.05 Min 42.51 7 41.6 1.39 20 22.1 0.41 17 254.3 23.24 Max 52.80 14 50.0 2.24 67 37.1 0.85 27 365.2 51.56 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, 705 upper limits, 1993 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 322 with multiple volume contributions : 234 eliminated by violation filter : 0 Peaks: selected : 1034 without assignment : 468 with assignment : 566 with unique assignment : 361 with multiple assignment : 205 with reference assignment : 468 with identical reference assignment : 307 with compatible reference assignment : 157 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 99 Atoms with eliminated volume contribution > 2.5: HN LEU 45 3.0 HN ARG+ 52 4.0 HA PHE 60 2.6 HN GLU- 85 4.0 HN TYR 87 7.0 HN GLU- 90 4.0 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 422 with multiple volume contributions : 273 eliminated by violation filter : 0 Peaks: selected : 1566 without assignment : 790 with assignment : 776 with unique assignment : 521 with multiple assignment : 255 with reference assignment : 456 with identical reference assignment : 251 with compatible reference assignment : 89 with incompatible reference assignment : 31 with additional reference assignment : 85 with additional assignment : 405 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 2.8 HB2 ASP- 44 3.0 HB2 LEU 45 2.6 HB3 PRO 46 2.9 HG3 PRO 46 3.0 QB ALA 55 3.0 HB2 PHE 60 4.6 QG2 THR 64 6.0 HA ASN 65 4.0 HB3 ASN 65 4.0 HA ASP- 74 2.5 HB2 LEU 82 4.8 HB VAL 84 3.0 HA GLN 89 7.2 HB3 GLU- 90 5.2 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 45 with multiple volume contributions : 66 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 114 with assignment : 113 with unique assignment : 51 with multiple assignment : 62 with reference assignment : 79 with identical reference assignment : 37 with compatible reference assignment : 41 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 35 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1323 of 3656 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.49E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 2000 of 3656 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.27E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 333 of 3656 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.09E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3656 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1275 of 3544 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 462 upper limits added, 0/15 at lower/upper bound, average 4.47 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 462 upper limits, 700 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.6% 3.00-3.99 A: 95 20.6% 4.00-4.99 A: 274 59.3% 5.00-5.99 A: 90 19.5% 6.00- A: 0 0.0% All: 462 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1947 of 3544 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.35E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 586 upper limits added, 4/26 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 586 upper limits, 903 assignments. - candid: caltab Distance constraints: -2.99 A: 34 5.8% 3.00-3.99 A: 194 33.1% 4.00-4.99 A: 265 45.2% 5.00-5.99 A: 93 15.9% 6.00- A: 0 0.0% All: 586 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 322 of 3544 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.99E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 93 upper limits added, 0/31 at lower/upper bound, average 5.02 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 93 upper limits, 187 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 9.7% 4.00-4.99 A: 23 24.7% 5.00-5.99 A: 61 65.6% 6.00- A: 0 0.0% All: 93 100.0% - candid: distance delete 187 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 462 upper limits, 700 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 586 upper limits, 903 assignments. - candid: distance unique 174 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 93 upper limits, 187 assignments. - candid: distance unique 7 duplicate distance constraints deleted. - candid: distance multiple 314 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 646 upper limits, 1134 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.9% 3.00-3.99 A: 117 18.1% 4.00-4.99 A: 319 49.4% 5.00-5.99 A: 198 30.7% 6.00- A: 0 0.0% All: 646 100.0% - 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, 646 upper limits, 1134 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 43948). Structure annealed in 12 s, f = 57.9185. Structure annealed in 12 s, f = 64.6807. Structure annealed in 12 s, f = 68.0042. Structure annealed in 11 s, f = 51.4280. Structure annealed in 11 s, f = 54.9762. Structure annealed in 11 s, f = 51.6325. Structure annealed in 11 s, f = 70.4470. Structure annealed in 11 s, f = 52.4436. Structure annealed in 11 s, f = 56.2694. Structure annealed in 11 s, f = 73.5321. Structure annealed in 11 s, f = 50.4706. Structure annealed in 11 s, f = 60.9143. Structure annealed in 11 s, f = 52.0382. Structure annealed in 11 s, f = 53.9430. Structure annealed in 11 s, f = 49.7446. Structure annealed in 11 s, f = 62.5113. Structure annealed in 12 s, f = 76.6055. Structure annealed in 12 s, f = 62.3799. Structure annealed in 11 s, f = 73.7476. Structure annealed in 11 s, f = 56.1322. Structure annealed in 11 s, f = 63.4364. Structure annealed in 11 s, f = 78.7492. Structure annealed in 12 s, f = 93.2828. Structure annealed in 11 s, f = 49.7082. Structure annealed in 11 s, f = 48.6435. Structure annealed in 11 s, f = 43.9683. Structure annealed in 11 s, f = 44.7667. Structure annealed in 11 s, f = 55.4500. Structure annealed in 11 s, f = 50.0241. Structure annealed in 12 s, f = 87.0276. Structure annealed in 12 s, f = 73.7881. Structure annealed in 11 s, f = 68.6016. Structure annealed in 11 s, f = 63.5688. Structure annealed in 11 s, f = 52.1391. Structure annealed in 11 s, f = 58.3373. Structure annealed in 11 s, f = 48.1280. Structure annealed in 11 s, f = 58.7584. Structure annealed in 11 s, f = 57.9029. Structure annealed in 11 s, f = 52.1313. Structure annealed in 11 s, f = 55.9787. Structure annealed in 12 s, f = 62.9139. Structure annealed in 11 s, f = 59.5218. Structure annealed in 12 s, f = 51.1583. Structure annealed in 12 s, f = 57.6438. Structure annealed in 11 s, f = 64.1466. Structure annealed in 11 s, f = 53.6339. Structure annealed in 11 s, f = 49.5521. Structure annealed in 11 s, f = 63.7984. Structure annealed in 11 s, f = 72.8302. Structure annealed in 11 s, f = 50.6875. Structure annealed in 11 s, f = 42.4810. Structure annealed in 11 s, f = 55.3735. Structure annealed in 11 s, f = 59.8826. Structure annealed in 11 s, f = 51.4023. Structure annealed in 11 s, f = 52.4922. Structure annealed in 12 s, f = 51.1305. Structure annealed in 12 s, f = 49.9377. Structure annealed in 11 s, f = 83.2557. Structure annealed in 12 s, f = 50.1175. Structure annealed in 12 s, f = 55.3373. Structure annealed in 11 s, f = 58.6018. Structure annealed in 11 s, f = 49.9590. Structure annealed in 11 s, f = 44.5372. Structure annealed in 11 s, f = 62.0485. Structure annealed in 11 s, f = 56.7533. Structure annealed in 11 s, f = 49.3699. Structure annealed in 11 s, f = 86.4456. Structure annealed in 12 s, f = 50.5318. Structure annealed in 11 s, f = 80.8398. Structure annealed in 12 s, f = 66.5818. Structure annealed in 11 s, f = 58.3845. Structure annealed in 11 s, f = 53.4036. Structure annealed in 11 s, f = 53.6864. Structure annealed in 11 s, f = 80.6608. Structure annealed in 11 s, f = 53.0369. Structure annealed in 11 s, f = 73.5964. Structure annealed in 11 s, f = 65.5465. Structure annealed in 11 s, f = 50.8431. Structure annealed in 11 s, f = 51.8116. Structure annealed in 11 s, f = 48.2784. Structure annealed in 12 s, f = 51.1845. Structure annealed in 12 s, f = 57.9375. Structure annealed in 11 s, f = 45.7175. Structure annealed in 12 s, f = 61.9940. Structure annealed in 11 s, f = 59.6269. Structure annealed in 11 s, f = 63.9896. Structure annealed in 12 s, f = 88.5538. Structure annealed in 11 s, f = 47.2932. Structure annealed in 11 s, f = 44.3737. Structure annealed in 11 s, f = 52.0295. Structure annealed in 11 s, f = 59.6457. Structure annealed in 11 s, f = 63.1052. Structure annealed in 12 s, f = 53.7927. Structure annealed in 12 s, f = 60.1786. Structure annealed in 11 s, f = 43.2459. Structure annealed in 12 s, f = 63.2357. Structure annealed in 11 s, f = 70.5280. Structure annealed in 11 s, f = 75.2632. Structure annealed in 11 s, f = 54.7905. Structure annealed in 11 s, f = 50.7792. 100 structures finished in 104 s (1 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 42.48 19 39.8 1.67 37 25.2 0.44 24 319.2 27.92 2 43.25 20 41.4 1.46 36 28.0 0.62 25 347.5 32.21 3 43.97 21 40.8 1.64 41 24.3 0.75 25 351.0 25.57 4 44.37 28 46.6 1.77 32 25.5 0.54 19 254.7 19.69 5 44.54 30 42.2 1.78 37 26.7 0.50 18 286.0 33.33 6 44.77 26 48.2 1.36 32 24.7 0.59 20 285.9 36.05 7 45.72 29 48.2 1.57 40 30.4 0.52 20 263.5 26.10 8 47.29 21 45.7 2.02 38 27.5 0.66 24 336.0 42.41 9 48.13 27 45.0 1.66 47 32.1 0.75 19 283.6 25.88 10 48.28 29 47.0 1.56 44 32.7 0.62 20 223.9 28.33 11 48.62 25 46.9 1.51 29 25.2 0.41 25 342.0 35.45 12 49.37 27 47.6 1.53 48 31.9 0.65 18 271.8 34.36 13 49.55 22 44.9 1.83 41 26.0 0.62 23 343.1 42.12 14 49.71 24 48.4 1.87 37 26.4 0.62 26 343.0 37.43 15 49.74 21 44.8 1.48 38 26.9 0.54 23 376.1 32.56 16 49.94 22 43.4 1.71 30 28.0 0.59 26 342.6 33.12 17 49.96 24 45.0 1.33 44 32.6 0.64 21 319.5 53.98 18 50.02 25 51.0 1.29 46 33.3 0.57 18 251.7 39.38 19 50.12 23 47.6 1.57 48 31.4 0.62 24 326.8 36.04 20 50.47 29 47.6 1.33 52 31.1 0.53 16 216.3 39.53 Ave 47.51 25 45.6 1.60 40 28.5 0.59 22 304.2 34.07 +/- 2.64 3 2.8 0.19 6 3.0 0.08 3 44.9 7.41 Min 42.48 19 39.8 1.29 29 24.3 0.41 16 216.3 19.69 Max 50.47 30 51.0 2.02 52 33.3 0.75 26 376.1 53.98 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, 646 upper limits, 1134 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 338 with multiple volume contributions : 218 eliminated by violation filter : 0 Peaks: selected : 1034 without assignment : 466 with assignment : 568 with unique assignment : 372 with multiple assignment : 196 with reference assignment : 468 with identical reference assignment : 314 with compatible reference assignment : 150 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 101 Atoms with eliminated volume contribution > 2.5: HN LEU 45 3.0 HG3 PRO 46 3.1 HN ARG+ 52 4.0 HA CYS 56 2.5 HA PHE 60 2.6 HN GLU- 85 3.0 HN TYR 87 7.0 HN GLU- 90 4.0 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 438 with multiple volume contributions : 257 eliminated by violation filter : 0 Peaks: selected : 1566 without assignment : 784 with assignment : 782 with unique assignment : 535 with multiple assignment : 247 with reference assignment : 456 with identical reference assignment : 252 with compatible reference assignment : 89 with incompatible reference assignment : 34 with additional reference assignment : 81 with additional assignment : 407 Atoms with eliminated volume contribution > 2.5: HA GLU- 40 3.0 HB2 ASP- 44 3.0 HG3 PRO 46 3.4 QB ALA 55 3.0 HB2 PHE 60 3.8 QG2 THR 64 6.1 HA ASN 65 4.0 HB3 ASN 65 4.0 HA LEU 82 3.2 HB2 LEU 82 2.8 HB VAL 84 3.0 HA GLN 89 7.0 HB3 GLU- 90 5.1 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 51 with multiple volume contributions : 60 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 117 with assignment : 110 with unique assignment : 56 with multiple assignment : 54 with reference assignment : 79 with identical reference assignment : 42 with compatible reference assignment : 35 with incompatible reference assignment : 0 with additional reference assignment : 2 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1301 of 3566 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.85E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1949 of 3566 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 316 of 3566 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.21E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3566 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1244 of 3449 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 455 upper limits added, 0/9 at lower/upper bound, average 4.39 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 455 upper limits, 662 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.9% 3.00-3.99 A: 119 26.2% 4.00-4.99 A: 262 57.6% 5.00-5.99 A: 70 15.4% 6.00- A: 0 0.0% All: 455 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1899 of 3449 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.93E+06 set for 964 atoms. - candid: peaks calibrate " ** list=2" 579 upper limits added, 4/13 at lower/upper bound, average 4.08 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 579 upper limits, 848 assignments. - candid: caltab Distance constraints: -2.99 A: 39 6.7% 3.00-3.99 A: 220 38.0% 4.00-4.99 A: 257 44.4% 5.00-5.99 A: 63 10.9% 6.00- A: 0 0.0% All: 579 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 306 of 3449 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/21 at lower/upper bound, average 4.87 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 89 upper limits, 167 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 10 11.2% 4.00-4.99 A: 33 37.1% 5.00-5.99 A: 45 50.6% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 167 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 455 upper limits, 662 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 579 upper limits, 848 assignments. - candid: distance unique 179 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 89 upper limits, 167 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance multiple 299 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 637 upper limits, 1043 assignments. - candid: caltab Distance constraints: -2.99 A: 11 1.7% 3.00-3.99 A: 150 23.5% 4.00-4.99 A: 333 52.3% 5.00-5.99 A: 143 22.4% 6.00- A: 0 0.0% All: 637 100.0% - 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, 637 upper limits, 1043 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 43948). Structure annealed in 11 s, f = 41.3183. Structure annealed in 11 s, f = 80.8624. Structure annealed in 11 s, f = 68.2605. Structure annealed in 11 s, f = 45.4761. Structure annealed in 11 s, f = 52.3405. Structure annealed in 11 s, f = 30.0295. Structure annealed in 11 s, f = 48.8743. Structure annealed in 11 s, f = 51.2898. Structure annealed in 11 s, f = 60.6911. Structure annealed in 11 s, f = 47.0521. Structure annealed in 11 s, f = 41.0038. Structure annealed in 11 s, f = 45.0919. Structure annealed in 11 s, f = 32.6101. Structure annealed in 11 s, f = 42.1917. Structure annealed in 11 s, f = 67.1887. Structure annealed in 11 s, f = 35.9833. Structure annealed in 11 s, f = 42.7057. Structure annealed in 11 s, f = 66.9927. Structure annealed in 11 s, f = 49.3894. Structure annealed in 11 s, f = 40.6753. Structure annealed in 11 s, f = 61.9778. Structure annealed in 11 s, f = 65.0410. Structure annealed in 11 s, f = 46.3051. Structure annealed in 11 s, f = 45.6835. Structure annealed in 11 s, f = 56.9592. Structure annealed in 11 s, f = 44.7184. Structure annealed in 11 s, f = 54.5805. Structure annealed in 11 s, f = 35.2701. Structure annealed in 11 s, f = 37.3928. Structure annealed in 11 s, f = 33.3718. Structure annealed in 11 s, f = 50.9868. Structure annealed in 11 s, f = 59.7947. Structure annealed in 11 s, f = 36.2220. Structure annealed in 11 s, f = 74.8651. Structure annealed in 11 s, f = 42.9276. Structure annealed in 11 s, f = 50.6626. Structure annealed in 11 s, f = 44.0244. Structure annealed in 11 s, f = 31.9723. Structure annealed in 11 s, f = 63.6636. Structure annealed in 11 s, f = 43.3263. Structure annealed in 11 s, f = 55.5080. Structure annealed in 11 s, f = 30.3746. Structure annealed in 11 s, f = 49.7129. Structure annealed in 11 s, f = 51.2559. Structure annealed in 11 s, f = 41.7429. Structure annealed in 11 s, f = 31.2579. Structure annealed in 11 s, f = 37.0115. Structure annealed in 11 s, f = 37.9874. Structure annealed in 11 s, f = 55.5173. Structure annealed in 11 s, f = 44.7560. Structure annealed in 11 s, f = 51.1870. Structure annealed in 11 s, f = 41.0826. Structure annealed in 11 s, f = 89.2854. Structure annealed in 11 s, f = 38.9400. Structure annealed in 11 s, f = 51.8796. Structure annealed in 11 s, f = 53.6955. Structure annealed in 11 s, f = 34.9340. Structure annealed in 11 s, f = 70.0819. Structure annealed in 11 s, f = 50.9254. Structure annealed in 11 s, f = 38.3764. Structure annealed in 11 s, f = 43.8598. Structure annealed in 11 s, f = 31.1694. Structure annealed in 11 s, f = 64.9876. Structure annealed in 11 s, f = 47.8106. Structure annealed in 11 s, f = 44.1801. Structure annealed in 11 s, f = 52.2739. Structure annealed in 11 s, f = 42.4585. Structure annealed in 11 s, f = 35.6553. Structure annealed in 11 s, f = 29.5138. Structure annealed in 11 s, f = 36.0368. Structure annealed in 11 s, f = 38.7600. Structure annealed in 11 s, f = 52.5402. Structure annealed in 11 s, f = 48.2544. Structure annealed in 11 s, f = 46.0691. Structure annealed in 11 s, f = 36.8548. Structure annealed in 11 s, f = 36.5457. Structure annealed in 11 s, f = 31.8561. Structure annealed in 11 s, f = 62.0397. Structure annealed in 11 s, f = 41.0992. Structure annealed in 11 s, f = 39.8460. Structure annealed in 11 s, f = 33.7831. Structure annealed in 11 s, f = 55.5432. Structure annealed in 11 s, f = 41.3569. Structure annealed in 11 s, f = 46.4640. Structure annealed in 11 s, f = 63.2753. Structure annealed in 11 s, f = 41.9005. Structure annealed in 11 s, f = 44.4248. Structure annealed in 11 s, f = 53.5804. Structure annealed in 11 s, f = 66.6324. Structure annealed in 11 s, f = 36.5582. Structure annealed in 11 s, f = 38.1493. Structure annealed in 11 s, f = 50.7358. Structure annealed in 11 s, f = 35.0978. Structure annealed in 11 s, f = 37.5989. Structure annealed in 11 s, f = 34.4970. Structure annealed in 11 s, f = 38.9179. Structure annealed in 10 s, f = 40.4503. Structure annealed in 11 s, f = 39.9615. Structure annealed in 11 s, f = 56.0800. Structure annealed in 11 s, f = 45.3354. 100 structures finished in 100 s (1 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.51 50 32.6 1.47 23 18.6 0.39 26 311.8 27.88 2 30.03 47 36.1 1.12 28 21.9 0.52 15 187.8 28.57 3 30.37 45 35.0 1.49 15 17.6 0.46 14 214.2 18.54 4 31.17 50 36.2 1.34 34 23.0 0.63 19 221.7 21.00 5 31.26 45 34.6 1.25 27 21.4 0.48 15 218.1 24.07 6 31.86 52 37.3 1.08 29 25.1 0.39 16 239.4 27.88 7 31.97 46 37.1 1.27 24 22.2 0.51 18 230.5 23.63 8 32.61 50 35.0 1.06 30 21.3 0.45 20 283.0 25.38 9 33.37 53 39.4 1.49 29 23.8 0.51 16 198.0 17.50 10 33.78 47 35.3 1.42 30 24.1 0.59 21 303.4 23.65 11 34.50 46 40.3 1.33 30 22.9 0.48 19 210.8 18.01 12 34.93 51 38.9 1.38 30 23.6 0.57 23 275.1 19.86 13 35.10 38 33.9 1.68 33 23.8 0.42 22 278.4 33.83 14 35.27 45 35.5 1.29 33 25.1 0.63 17 272.8 27.77 15 35.66 48 37.7 1.70 26 22.5 0.54 20 296.7 22.99 16 35.98 59 41.2 1.18 32 27.9 0.49 22 249.6 22.06 17 36.04 55 42.5 1.31 35 26.3 0.56 15 198.8 21.74 18 36.22 51 37.3 1.14 33 23.8 0.57 26 332.9 31.63 19 36.55 54 41.0 1.20 31 22.8 0.63 17 216.7 21.87 20 36.56 55 38.8 1.54 33 26.9 0.51 17 226.1 22.39 Ave 33.64 49 37.3 1.34 29 23.2 0.52 19 248.3 24.01 +/- 2.30 5 2.6 0.18 5 2.4 0.07 3 41.7 4.32 Min 29.51 38 32.6 1.06 15 17.6 0.39 14 187.8 17.50 Max 36.56 59 42.5 1.70 35 27.9 0.63 26 332.9 33.83 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, 637 upper limits, 1043 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 389 with multiple volume contributions : 167 eliminated by violation filter : 0 Peaks: selected : 1034 without assignment : 469 with assignment : 565 with unique assignment : 419 with multiple assignment : 146 with reference assignment : 468 with identical reference assignment : 351 with compatible reference assignment : 114 with incompatible reference assignment : 2 with additional reference assignment : 1 with additional assignment : 98 Atoms with eliminated volume contribution > 2.5: HN LEU 45 3.0 HG3 PRO 46 3.4 HN ARG+ 52 3.0 HA PHE 60 2.5 HN LYS+ 67 3.0 HN GLU- 85 3.0 HN TYR 87 7.0 HN GLU- 90 4.0 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 484 with multiple volume contributions : 211 eliminated by violation filter : 0 Peaks: selected : 1566 without assignment : 786 with assignment : 780 with unique assignment : 573 with multiple assignment : 207 with reference assignment : 456 with identical reference assignment : 258 with compatible reference assignment : 80 with incompatible reference assignment : 36 with additional reference assignment : 82 with additional assignment : 406 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HG3 PRO 46 3.3 QB ALA 55 3.0 HB2 PHE 60 3.7 QG2 THR 64 6.0 HA ASN 65 4.1 HB3 ASN 65 4.1 HA LEU 82 3.9 HB2 LEU 82 2.9 HB VAL 84 3.0 HA GLN 89 7.0 HB3 GLU- 90 5.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 61 with multiple volume contributions : 50 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 117 with assignment : 110 with unique assignment : 65 with multiple assignment : 45 with reference assignment : 79 with identical reference assignment : 46 with compatible reference assignment : 30 with incompatible reference assignment : 1 with additional reference assignment : 2 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1214 of 3372 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 5.57E+07 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1870 of 3372 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.12E+07 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 288 of 3372 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.39E+07 set for 964 atoms. - candid: peaks unassign ** Assignment of 3372 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1184 of 3300 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.07E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 453 upper limits added, 0/19 at lower/upper bound, average 4.51 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 453 upper limits, 600 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.7% 3.00-3.99 A: 85 18.8% 4.00-4.99 A: 268 59.2% 5.00-5.99 A: 97 21.4% 6.00- A: 0 0.0% All: 453 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1835 of 3300 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.05E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 578 upper limits added, 2/33 at lower/upper bound, average 4.27 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 578 upper limits, 783 assignments. - candid: caltab Distance constraints: -2.99 A: 30 5.2% 3.00-3.99 A: 174 30.1% 4.00-4.99 A: 271 46.9% 5.00-5.99 A: 103 17.8% 6.00- A: 0 0.0% All: 578 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 281 of 3300 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.13E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 87 upper limits added, 0/27 at lower/upper bound, average 5.01 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 87 upper limits, 140 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 10.3% 4.00-4.99 A: 23 26.4% 5.00-5.99 A: 55 63.2% 6.00- A: 0 0.0% All: 87 100.0% - candid: distance delete 140 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 453 upper limits, 600 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 578 upper limits, 783 assignments. - candid: distance unique 184 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 87 upper limits, 140 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance multiple 320 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 606 upper limits, 882 assignments. - candid: caltab Distance constraints: -2.99 A: 9 1.5% 3.00-3.99 A: 100 16.5% 4.00-4.99 A: 295 48.7% 5.00-5.99 A: 202 33.3% 6.00- A: 0 0.0% All: 606 100.0% - 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, 606 upper limits, 882 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 43948). Structure annealed in 11 s, f = 18.1447. Structure annealed in 11 s, f = 22.1759. Structure annealed in 10 s, f = 32.9835. Structure annealed in 10 s, f = 18.1615. Structure annealed in 10 s, f = 43.8272. Structure annealed in 10 s, f = 56.7250. Structure annealed in 10 s, f = 24.3382. Structure annealed in 10 s, f = 37.8771. Structure annealed in 10 s, f = 54.6964. Structure annealed in 10 s, f = 22.0834. Structure annealed in 10 s, f = 27.4098. Structure annealed in 10 s, f = 61.9105. Structure annealed in 10 s, f = 47.3831. Structure annealed in 11 s, f = 23.3218. Structure annealed in 10 s, f = 77.1469. Structure annealed in 10 s, f = 26.1814. Structure annealed in 11 s, f = 30.7391. Structure annealed in 11 s, f = 20.9765. Structure annealed in 10 s, f = 78.6032. Structure annealed in 10 s, f = 21.4613. Structure annealed in 10 s, f = 25.5353. Structure annealed in 10 s, f = 34.8161. Structure annealed in 10 s, f = 32.1048. Structure annealed in 10 s, f = 14.6894. Structure annealed in 10 s, f = 34.1849. Structure annealed in 10 s, f = 27.8929. Structure annealed in 11 s, f = 38.4030. Structure annealed in 10 s, f = 27.8502. Structure annealed in 11 s, f = 40.3445. Structure annealed in 11 s, f = 29.9039. Structure annealed in 10 s, f = 40.4175. Structure annealed in 10 s, f = 41.8344. Structure annealed in 10 s, f = 39.2856. Structure annealed in 10 s, f = 23.8944. Structure annealed in 10 s, f = 21.9609. Structure annealed in 10 s, f = 31.3357. Structure annealed in 10 s, f = 50.0271. Structure annealed in 10 s, f = 29.9087. Structure annealed in 10 s, f = 17.8383. Structure annealed in 11 s, f = 47.6550. Structure annealed in 11 s, f = 20.6549. Structure annealed in 11 s, f = 32.4042. Structure annealed in 10 s, f = 21.8125. Structure annealed in 10 s, f = 18.6145. Structure annealed in 11 s, f = 62.8526. Structure annealed in 10 s, f = 26.6572. Structure annealed in 11 s, f = 34.1303. Structure annealed in 11 s, f = 29.5092. Structure annealed in 10 s, f = 20.3697. Structure annealed in 10 s, f = 38.5508. Structure annealed in 10 s, f = 51.8333. Structure annealed in 11 s, f = 42.2244. Structure annealed in 10 s, f = 24.7777. Structure annealed in 10 s, f = 20.5945. Structure annealed in 11 s, f = 44.6426. Structure annealed in 11 s, f = 24.5135. Structure annealed in 10 s, f = 25.4083. Structure annealed in 10 s, f = 49.3238. Structure annealed in 10 s, f = 28.1227. Structure annealed in 10 s, f = 17.4036. Structure annealed in 10 s, f = 34.0152. Structure annealed in 10 s, f = 34.1606. Structure annealed in 10 s, f = 26.6679. Structure annealed in 10 s, f = 33.2601. Structure annealed in 10 s, f = 81.4068. Structure annealed in 10 s, f = 24.4691. Structure annealed in 11 s, f = 19.7355. Structure annealed in 11 s, f = 20.2087. Structure annealed in 10 s, f = 42.9054. Structure annealed in 10 s, f = 33.1754. Structure annealed in 10 s, f = 17.3788. Structure annealed in 10 s, f = 28.6506. Structure annealed in 10 s, f = 23.4328. Structure annealed in 10 s, f = 22.9462. Structure annealed in 10 s, f = 28.4131. Structure annealed in 10 s, f = 31.5507. Structure annealed in 10 s, f = 41.4669. Structure annealed in 10 s, f = 33.3789. Structure annealed in 11 s, f = 18.9231. Structure annealed in 10 s, f = 28.2346. Structure annealed in 11 s, f = 46.1705. Structure annealed in 10 s, f = 43.9298. Structure annealed in 10 s, f = 21.8037. Structure annealed in 10 s, f = 33.1406. Structure annealed in 10 s, f = 27.6076. Structure annealed in 10 s, f = 34.2529. Structure annealed in 10 s, f = 38.8380. Structure annealed in 10 s, f = 28.3870. Structure annealed in 10 s, f = 25.2496. Structure annealed in 10 s, f = 20.4488. Structure annealed in 10 s, f = 24.7599. Structure annealed in 10 s, f = 94.9458. Structure annealed in 11 s, f = 20.9796. Structure annealed in 11 s, f = 45.4335. Structure annealed in 11 s, f = 41.0973. Structure annealed in 10 s, f = 24.1355. Structure annealed in 10 s, f = 30.8123. Structure annealed in 10 s, f = 23.4380. Structure annealed in 10 s, f = 20.7697. Structure annealed in 10 s, f = 34.2018. 100 structures finished in 95 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 14.69 68 23.0 0.88 15 14.2 0.34 13 162.1 11.96 2 17.38 68 24.2 0.87 18 17.1 0.40 20 193.9 16.19 3 17.40 60 22.1 0.74 19 17.7 0.53 13 177.1 14.47 4 17.84 67 22.4 0.80 19 18.1 0.42 15 202.2 18.49 5 18.14 75 24.1 1.08 21 17.7 0.52 12 154.2 22.55 6 18.16 65 23.9 1.08 14 18.1 0.48 12 151.3 15.34 7 18.61 65 21.9 0.87 24 18.4 0.36 20 245.7 25.85 8 18.92 64 25.1 0.93 23 18.2 0.38 9 139.5 16.05 9 19.74 71 23.9 1.10 20 18.2 0.39 16 221.9 20.05 10 20.21 72 24.9 1.09 24 20.5 0.47 12 175.9 19.71 11 20.37 72 25.9 0.95 20 19.8 0.64 13 173.8 20.13 12 20.45 75 25.0 0.75 25 19.1 0.56 21 248.5 14.49 13 20.59 68 25.4 0.85 24 20.1 0.45 13 170.0 14.46 14 20.65 76 26.1 0.88 28 22.2 0.40 13 174.5 19.17 15 20.77 76 27.5 0.84 14 19.2 0.43 17 203.3 22.07 16 20.98 61 23.3 1.14 24 21.4 0.52 11 179.2 18.88 17 20.98 68 27.8 0.88 24 20.0 0.42 17 153.8 10.28 18 21.46 68 24.1 0.94 25 19.1 0.49 19 260.9 19.33 19 21.80 67 25.9 1.00 24 21.5 0.59 11 184.4 17.26 20 21.81 70 24.9 1.00 29 21.9 0.40 17 233.5 21.79 Ave 19.55 69 24.6 0.93 22 19.1 0.46 15 190.3 17.93 +/- 1.80 5 1.6 0.12 4 1.9 0.08 3 34.4 3.72 Min 14.69 60 21.9 0.74 14 14.2 0.34 9 139.5 10.28 Max 21.81 76 27.8 1.14 29 22.2 0.64 21 260.9 25.85 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, 606 upper limits, 882 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 420 with multiple volume contributions : 136 eliminated by violation filter : 0 Peaks: selected : 1034 without assignment : 469 with assignment : 565 with unique assignment : 447 with multiple assignment : 118 with reference assignment : 468 with identical reference assignment : 372 with compatible reference assignment : 92 with incompatible reference assignment : 3 with additional reference assignment : 1 with additional assignment : 98 Atoms with eliminated volume contribution > 2.5: HN LEU 45 3.0 HG3 PRO 46 3.3 HN ARG+ 52 3.0 HA PHE 60 2.5 HN LYS+ 67 2.9 HN GLU- 85 3.0 HN TYR 87 7.0 HN GLU- 90 4.0 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 515 with multiple volume contributions : 180 eliminated by violation filter : 0 Peaks: selected : 1566 without assignment : 783 with assignment : 783 with unique assignment : 600 with multiple assignment : 183 with reference assignment : 456 with identical reference assignment : 262 with compatible reference assignment : 76 with incompatible reference assignment : 36 with additional reference assignment : 82 with additional assignment : 409 Atoms with eliminated volume contribution > 2.5: HB2 ASP- 44 3.0 HB2 LEU 45 2.7 QB ALA 55 2.9 HB2 PHE 60 3.3 QG2 THR 64 5.9 HA ASN 65 4.1 HB3 ASN 65 3.0 HA ASP- 74 2.6 HA LEU 82 3.8 HB2 LEU 82 2.9 HB VAL 84 3.0 HA GLN 89 7.0 HB3 GLU- 90 5.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 69 with multiple volume contributions : 42 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 117 with assignment : 110 with unique assignment : 73 with multiple assignment : 37 with reference assignment : 79 with identical reference assignment : 49 with compatible reference assignment : 24 with incompatible reference assignment : 4 with additional reference assignment : 2 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1170 of 3259 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.41E+09 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1818 of 3259 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 5.51E+08 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 271 of 3259 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.27E+08 set for 964 atoms. - candid: peaks unassign ** Assignment of 3259 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1147 of 3203 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.02E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 446 upper limits added, 0/57 at lower/upper bound, average 4.76 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 446 upper limits, 556 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 32 7.2% 4.00-4.99 A: 247 55.4% 5.00-5.99 A: 165 37.0% 6.00- A: 0 0.0% All: 446 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1790 of 3203 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.62E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 582 upper limits added, 0/162 at lower/upper bound, average 4.83 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 582 upper limits, 742 assignments. - candid: caltab Distance constraints: -2.99 A: 6 1.0% 3.00-3.99 A: 84 14.4% 4.00-4.99 A: 203 34.9% 5.00-5.99 A: 289 49.7% 6.00- A: 0 0.0% All: 582 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 266 of 3203 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.22E+08 set for 964 atoms. - candid: peaks calibrate " ** list=3" 81 upper limits added, 0/68 at lower/upper bound, average 5.38 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 81 upper limits, 119 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 1 1.2% 4.00-4.99 A: 8 9.9% 5.00-5.99 A: 72 88.9% 6.00- A: 0 0.0% All: 81 100.0% - candid: distance delete 119 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 446 upper limits, 556 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 582 upper limits, 742 assignments. - candid: distance unique 198 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 81 upper limits, 119 assignments. - candid: distance unique 9 duplicate distance constraints deleted. - candid: distance multiple 366 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 536 upper limits, 724 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 36 6.7% 4.00-4.99 A: 166 31.0% 5.00-5.99 A: 332 61.9% 6.00- A: 0 0.0% All: 536 100.0% - 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, 536 upper limits, 724 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 43948). Structure annealed in 10 s, f = 32.0395. Structure annealed in 10 s, f = 7.46838. Structure annealed in 10 s, f = 8.55577. Structure annealed in 10 s, f = 31.7875. Structure annealed in 10 s, f = 12.1054. Structure annealed in 10 s, f = 9.35305. Structure annealed in 10 s, f = 9.84156. Structure annealed in 10 s, f = 9.35844. Structure annealed in 10 s, f = 8.15017. Structure annealed in 10 s, f = 12.3041. Structure annealed in 10 s, f = 11.4342. Structure annealed in 10 s, f = 10.4326. Structure annealed in 10 s, f = 7.47962. Structure annealed in 10 s, f = 9.03324. Structure annealed in 10 s, f = 7.81982. Structure annealed in 10 s, f = 9.35701. Structure annealed in 10 s, f = 10.5594. Structure annealed in 10 s, f = 8.99614. Structure annealed in 10 s, f = 10.5590. Structure annealed in 10 s, f = 12.0200. Structure annealed in 9 s, f = 9.77162. Structure annealed in 10 s, f = 28.1275. Structure annealed in 10 s, f = 7.25878. Structure annealed in 10 s, f = 19.5523. Structure annealed in 10 s, f = 18.8444. Structure annealed in 10 s, f = 8.17780. Structure annealed in 10 s, f = 9.94369. Structure annealed in 10 s, f = 27.7974. Structure annealed in 10 s, f = 9.24596. Structure annealed in 10 s, f = 22.6956. Structure annealed in 10 s, f = 17.2634. Structure annealed in 10 s, f = 21.8034. Structure annealed in 10 s, f = 9.08785. Structure annealed in 10 s, f = 8.89788. Structure annealed in 10 s, f = 8.99590. Structure annealed in 10 s, f = 18.3164. Structure annealed in 10 s, f = 11.2317. Structure annealed in 10 s, f = 40.4020. Structure annealed in 10 s, f = 57.7470. Structure annealed in 10 s, f = 11.3759. Structure annealed in 10 s, f = 15.1668. Structure annealed in 10 s, f = 8.64170. Structure annealed in 10 s, f = 27.2246. Structure annealed in 10 s, f = 6.99762. Structure annealed in 9 s, f = 8.62808. Structure annealed in 9 s, f = 7.76076. Structure annealed in 10 s, f = 16.5829. Structure annealed in 10 s, f = 28.1087. Structure annealed in 10 s, f = 7.11051. Structure annealed in 10 s, f = 35.5151. Structure annealed in 10 s, f = 7.84314. Structure annealed in 10 s, f = 27.9666. Structure annealed in 10 s, f = 9.04079. Structure annealed in 10 s, f = 8.88039. Structure annealed in 10 s, f = 9.75002. Structure annealed in 10 s, f = 7.16557. Structure annealed in 9 s, f = 17.4710. Structure annealed in 10 s, f = 17.9021. Structure annealed in 10 s, f = 7.27550. Structure annealed in 10 s, f = 8.19507. Structure annealed in 9 s, f = 8.27938. Structure annealed in 10 s, f = 10.3749. Structure annealed in 10 s, f = 11.0978. Structure annealed in 10 s, f = 8.26629. Structure annealed in 10 s, f = 8.06180. Structure annealed in 10 s, f = 10.6948. Structure annealed in 10 s, f = 11.3420. Structure annealed in 10 s, f = 7.77937. Structure annealed in 10 s, f = 13.7651. Structure annealed in 9 s, f = 7.51345. Structure annealed in 10 s, f = 9.82699. Structure annealed in 10 s, f = 10.4638. Structure annealed in 10 s, f = 13.9172. Structure annealed in 10 s, f = 10.5902. Structure annealed in 10 s, f = 29.7378. Structure annealed in 10 s, f = 11.7465. Structure annealed in 10 s, f = 12.4577. Structure annealed in 10 s, f = 31.1303. Structure annealed in 9 s, f = 6.12868. Structure annealed in 10 s, f = 6.84936. Structure annealed in 10 s, f = 8.36941. Structure annealed in 10 s, f = 9.76437. Structure annealed in 10 s, f = 7.03613. Structure annealed in 10 s, f = 20.5341. Structure annealed in 9 s, f = 9.35376. Structure annealed in 10 s, f = 6.95913. Structure annealed in 10 s, f = 7.76867. Structure annealed in 10 s, f = 33.8441. Structure annealed in 9 s, f = 10.0174. Structure annealed in 9 s, f = 10.0562. Structure annealed in 10 s, f = 6.19005. Structure annealed in 10 s, f = 8.49842. Structure annealed in 9 s, f = 9.42241. Structure annealed in 10 s, f = 15.3499. Structure annealed in 10 s, f = 25.5988. Structure annealed in 10 s, f = 13.6531. Structure annealed in 10 s, f = 30.2611. Structure annealed in 10 s, f = 10.6348. Structure annealed in 10 s, f = 7.70156. Structure annealed in 10 s, f = 14.8421. 100 structures finished in 88 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 6.13 35 10.0 0.75 5 7.6 0.35 11 148.5 15.24 2 6.19 44 10.8 0.72 7 9.5 0.36 8 122.0 10.14 3 6.85 41 11.4 0.78 5 9.1 0.31 8 100.2 13.78 4 6.96 34 10.8 0.75 6 9.4 0.34 5 107.0 14.50 5 7.00 39 12.0 0.73 5 8.9 0.32 5 97.7 11.58 6 7.04 35 10.5 0.74 10 9.2 0.28 10 112.4 11.10 7 7.11 40 11.4 0.76 4 8.2 0.42 9 129.1 14.36 8 7.17 42 12.3 1.03 5 9.2 0.28 4 94.4 9.51 9 7.26 39 11.2 0.98 6 9.7 0.27 7 114.5 11.70 10 7.28 34 11.3 0.81 5 10.1 0.30 8 102.0 9.52 11 7.47 35 12.3 0.84 6 8.2 0.32 7 106.3 9.47 12 7.48 39 11.8 0.65 4 9.9 0.29 14 156.5 13.05 13 7.51 32 11.2 0.88 10 10.9 0.26 7 102.9 7.87 14 7.70 34 11.8 0.83 6 9.0 0.37 12 147.7 10.54 15 7.76 40 12.6 0.87 9 10.3 0.27 13 127.0 8.18 16 7.77 42 12.7 0.80 4 9.1 0.24 6 107.4 9.84 17 7.78 40 11.4 0.84 6 12.1 0.28 9 121.2 10.67 18 7.82 35 11.8 0.76 3 9.8 0.28 8 126.0 10.73 19 7.84 36 11.4 0.85 7 10.2 0.36 9 127.1 13.36 20 8.06 39 11.4 0.72 7 9.1 0.40 13 151.1 17.69 Ave 7.31 38 11.5 0.80 6 9.5 0.32 9 120.1 11.64 +/- 0.51 3 0.7 0.09 2 1.0 0.05 3 18.5 2.48 Min 6.13 32 10.0 0.65 3 7.6 0.24 4 94.4 7.87 Max 8.06 44 12.7 1.03 10 12.1 0.42 14 156.5 17.69 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, 536 upper limits, 724 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, 528 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1034 peaks, 468 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, 528 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 306 not found in chemical shift list. *** WARNING: Assignment of peak 307 not found in chemical shift list. *** WARNING: Assignment of peak 308 not found in chemical shift list. *** WARNING: Assignment of peak 310 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 444 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 501 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 803 not found in chemical shift list. *** WARNING: Assignment of peak 804 not found in chemical shift list. *** WARNING: Assignment of peak 805 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. Peak list "c13no.peaks" read, 1566 peaks, 456 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, 528 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 2827 peaks set. - candid:loadlists: peaks select none 0 of 2827 peaks, 0 of 2827 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 2827 peaks deleted. - candid:loadlists: peaks select "! *, *" 2827 of 2827 peaks, 2827 of 2827 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 : 1034 with diagonal assignment : 64 without assignment possibility : 414 with one assignment possibility : 83 with multiple assignment possibilities : 473 with given assignment possibilities : 0 with unique volume contribution : 554 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1034 without assignment : 482 with assignment : 552 with unique assignment : 552 with multiple assignment : 0 with reference assignment : 468 with identical reference assignment : 437 with compatible reference assignment : 0 with incompatible reference assignment : 26 with additional reference assignment : 5 with additional assignment : 89 Atoms with eliminated volume contribution > 2.5: HN PHE 41 2.6 HN LEU 45 2.5 HG3 PRO 46 3.0 HN GLY 48 3.0 HN ARG+ 52 3.0 HN ALA 57 4.1 HN GLU- 85 3.0 HN TYR 87 6.0 HN GLU- 90 3.6 Peaks: selected : 1566 with diagonal assignment : 154 without assignment possibility : 717 with one assignment possibility : 75 with multiple assignment possibilities : 620 with given assignment possibilities : 0 with unique volume contribution : 683 with multiple volume contributions : 0 eliminated by violation filter : 12 Peaks: selected : 1566 without assignment : 801 with assignment : 765 with unique assignment : 765 with multiple assignment : 0 with reference assignment : 456 with identical reference assignment : 315 with compatible reference assignment : 0 with incompatible reference assignment : 58 with additional reference assignment : 83 with additional assignment : 392 Atoms with eliminated volume contribution > 2.5: HB2 LEU 45 2.8 HG3 PRO 46 2.9 QB ALA 55 2.9 HB2 PHE 60 3.2 QG2 THR 64 4.7 HA ASN 65 4.0 HB3 ASN 65 2.5 HA ASP- 74 2.6 HA LEU 82 3.8 HB2 LEU 82 3.3 HB2 TYR 87 2.8 HA GLN 89 6.0 HB3 GLU- 90 4.8 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 26 with multiple assignment possibilities : 85 with given assignment possibilities : 0 with unique volume contribution : 111 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 120 with assignment : 107 with unique assignment : 107 with multiple assignment : 0 with reference assignment : 79 with identical reference assignment : 65 with compatible reference assignment : 0 with incompatible reference assignment : 10 with additional reference assignment : 4 with additional assignment : 32 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.1 HE1 HIS 75 3.6 - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1034 of 2827 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.99E+08 set for 964 atoms. - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1566 of 2827 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.55E+08 set for 964 atoms. - candid: peaks select " ** list=3" 227 of 2827 peaks, 227 of 2827 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.13E+08 set for 964 atoms. - candid: peaks unassign ** Assignment of 2827 peaks deleted. - candid: peaks select ** 2827 of 2827 peaks, 2827 of 2827 assignments selected. - candid: peaks select " ** list=1" 1034 of 2827 peaks, 1034 of 2827 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1034 peaks, 493 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1034 peaks, 468 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.25E+07 set for 964 atoms. - candid: peaks calibrate " ** list=1" 429 upper limits added, 0/64 at lower/upper bound, average 4.79 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 429 upper limits, 429 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 28 6.5% 4.00-4.99 A: 236 55.0% 5.00-5.99 A: 165 38.5% 6.00- A: 0 0.0% All: 429 100.0% - candid: peaks select " ** list=2" 1566 of 2827 peaks, 1566 of 2827 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1566 peaks, 715 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1566 peaks, 456 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.64E+07 set for 964 atoms. - candid: peaks calibrate " ** list=2" 561 upper limits added, 0/151 at lower/upper bound, average 4.82 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 561 upper limits, 561 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 78 13.9% 4.00-4.99 A: 202 36.0% 5.00-5.99 A: 276 49.2% 6.00- A: 0 0.0% All: 561 100.0% - candid: peaks select " ** list=3" 227 of 2827 peaks, 227 of 2827 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 81 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 3.88E+07 set for 964 atoms. - candid: peaks calibrate " ** list=3" 69 upper limits added, 0/27 at lower/upper bound, average 5.05 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 69 upper limits, 69 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 5 7.2% 4.00-4.99 A: 17 24.6% 5.00-5.99 A: 47 68.1% 6.00- A: 0 0.0% All: 69 100.0% - candid: distance delete 69 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 429 upper limits, 429 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 561 upper limits, 561 assignments. - candid: distance unique 242 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 69 upper limits, 69 assignments. - candid: distance unique 16 duplicate distance constraints deleted. - candid: distance multiple 326 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 475 upper limits, 475 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 33 6.9% 4.00-4.99 A: 165 34.7% 5.00-5.99 A: 275 57.9% 6.00- A: 0 0.0% All: 475 100.0% - 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, 475 upper limits, 475 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 43948). Structure annealed in 9 s, f = 9.04768. Structure annealed in 9 s, f = 7.87702. Structure annealed in 9 s, f = 12.0814. Structure annealed in 9 s, f = 7.36285. Structure annealed in 9 s, f = 11.7054. Structure annealed in 9 s, f = 12.1294. Structure annealed in 9 s, f = 9.23185. Structure annealed in 9 s, f = 9.51050. Structure annealed in 9 s, f = 12.3011. Structure annealed in 9 s, f = 13.9540. Structure annealed in 9 s, f = 16.3876. Structure annealed in 9 s, f = 24.7158. Structure annealed in 9 s, f = 25.8054. Structure annealed in 9 s, f = 13.3025. Structure annealed in 9 s, f = 6.87088. Structure annealed in 9 s, f = 8.14117. Structure annealed in 9 s, f = 27.5828. Structure annealed in 9 s, f = 8.25646. Structure annealed in 9 s, f = 9.46404. Structure annealed in 9 s, f = 7.50510. Structure annealed in 9 s, f = 13.8263. Structure annealed in 9 s, f = 19.2080. Structure annealed in 9 s, f = 31.0528. Structure annealed in 9 s, f = 12.2563. Structure annealed in 9 s, f = 7.41334. Structure annealed in 9 s, f = 7.87722. Structure annealed in 9 s, f = 8.53996. Structure annealed in 9 s, f = 13.3492. Structure annealed in 9 s, f = 7.21057. Structure annealed in 9 s, f = 7.13119. Structure annealed in 9 s, f = 7.40050. Structure annealed in 9 s, f = 6.93637. Structure annealed in 9 s, f = 13.1739. Structure annealed in 9 s, f = 6.98751. Structure annealed in 9 s, f = 6.92630. Structure annealed in 9 s, f = 10.3408. Structure annealed in 9 s, f = 13.0467. Structure annealed in 9 s, f = 11.8993. Structure annealed in 9 s, f = 7.89311. Structure annealed in 9 s, f = 7.39890. Structure annealed in 9 s, f = 40.6338. Structure annealed in 9 s, f = 43.5521. Structure annealed in 9 s, f = 10.3150. Structure annealed in 9 s, f = 47.4061. Structure annealed in 9 s, f = 10.7232. Structure annealed in 9 s, f = 7.04519. Structure annealed in 9 s, f = 10.1581. Structure annealed in 9 s, f = 28.0023. Structure annealed in 9 s, f = 9.51630. Structure annealed in 9 s, f = 7.35224. Structure annealed in 9 s, f = 9.98345. Structure annealed in 9 s, f = 11.9118. Structure annealed in 9 s, f = 49.3082. Structure annealed in 9 s, f = 7.85977. Structure annealed in 9 s, f = 37.0368. Structure annealed in 9 s, f = 7.16392. Structure annealed in 9 s, f = 9.24679. Structure annealed in 9 s, f = 13.8411. Structure annealed in 9 s, f = 7.66306. Structure annealed in 9 s, f = 7.18281. Structure annealed in 9 s, f = 14.0950. Structure annealed in 9 s, f = 13.7033. Structure annealed in 9 s, f = 24.1135. Structure annealed in 9 s, f = 17.9363. Structure annealed in 9 s, f = 7.15641. Structure annealed in 9 s, f = 13.2851. Structure annealed in 9 s, f = 8.29944. Structure annealed in 9 s, f = 13.6531. Structure annealed in 9 s, f = 6.33215. Structure annealed in 9 s, f = 16.9994. Structure annealed in 9 s, f = 31.9721. Structure annealed in 9 s, f = 9.53077. Structure annealed in 9 s, f = 9.13048. Structure annealed in 9 s, f = 8.77860. Structure annealed in 9 s, f = 19.4641. Structure annealed in 9 s, f = 42.6685. Structure annealed in 9 s, f = 6.24959. Structure annealed in 9 s, f = 8.39084. Structure annealed in 9 s, f = 9.02146. Structure annealed in 9 s, f = 18.8603. Structure annealed in 9 s, f = 6.79707. Structure annealed in 9 s, f = 12.4652. Structure annealed in 9 s, f = 11.1578. Structure annealed in 9 s, f = 7.10709. Structure annealed in 9 s, f = 26.3637. Structure annealed in 9 s, f = 7.00409. Structure annealed in 9 s, f = 16.2801. Structure annealed in 9 s, f = 11.3172. Structure annealed in 9 s, f = 20.4884. Structure annealed in 9 s, f = 13.2887. Structure annealed in 9 s, f = 9.08562. Structure annealed in 9 s, f = 9.58418. Structure annealed in 9 s, f = 12.9213. Structure annealed in 9 s, f = 8.38023. Structure annealed in 9 s, f = 21.8011. Structure annealed in 9 s, f = 8.73717. Structure annealed in 9 s, f = 8.22323. Structure annealed in 9 s, f = 7.09183. Structure annealed in 9 s, f = 19.3902. Structure annealed in 9 s, f = 7.92468. 100 structures finished in 81 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 6.25 28 9.9 1.14 1 6.6 0.27 4 87.8 11.08 2 6.33 37 11.6 0.92 3 7.4 0.34 2 75.6 8.28 3 6.80 31 11.3 0.92 3 8.3 0.30 7 91.7 14.02 4 6.87 28 10.2 0.88 8 9.3 0.33 7 97.6 11.13 5 6.93 45 12.4 0.87 8 9.0 0.24 10 108.5 8.54 6 6.94 30 10.4 0.91 7 8.8 0.40 8 88.7 11.91 7 6.99 37 12.0 1.00 4 8.6 0.25 10 105.3 8.32 8 7.00 28 9.7 0.90 7 8.4 0.43 5 98.2 12.28 9 7.05 32 10.6 0.93 7 8.9 0.39 3 93.3 13.24 10 7.09 35 11.6 0.90 8 9.0 0.31 5 85.7 13.67 11 7.11 29 10.2 0.88 4 9.1 0.38 9 108.8 11.15 12 7.13 35 11.0 0.88 5 8.7 0.36 8 106.2 12.75 13 7.16 35 11.6 0.95 7 8.9 0.33 5 93.4 14.40 14 7.16 26 11.0 0.96 1 8.1 0.20 4 77.4 8.06 15 7.18 29 10.7 1.07 2 7.3 0.28 7 81.5 9.63 16 7.21 32 10.9 0.94 7 7.6 0.39 10 113.2 11.68 17 7.35 31 10.8 1.13 3 8.3 0.27 6 93.6 14.58 18 7.36 31 11.1 1.03 4 8.5 0.31 7 95.3 16.42 19 7.40 29 10.4 1.00 6 9.5 0.40 5 97.5 13.82 20 7.40 29 10.8 0.98 6 8.8 0.41 4 75.8 10.59 Ave 7.04 32 10.9 0.96 5 8.4 0.33 6 93.7 11.78 +/- 0.30 4 0.7 0.08 2 0.7 0.06 2 10.9 2.33 Min 6.25 26 9.7 0.87 1 6.6 0.20 2 75.6 8.06 Max 7.40 45 12.4 1.14 8 9.5 0.43 10 113.2 16.42 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 03-Jan-2005 23:19:24