06-Jan-2005 18:18:51 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "bc019267.seq" read, 67 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA TYR 59 4.717 4.709 0.047 3 HB2 PHE 60 2.879 2.912 0.200 7 HB2 LEU 66 1.023 0.978 0.045 1 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 326 1 0.192 HB2 PHE 60 464 1 -0.116 HB2 PHE 60 567 1 -0.045 HB2 LEU 66 818 1 -0.047 HA TYR 59 879 1 0.200 HB2 PHE 60 880 1 -0.159 HB2 PHE 60 6 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CD PRO 37 51.741 50.962 0.816 5 CA ALA 39 53.729 52.869 0.860 1 HA ASP- 44 4.629 4.589 0.043 4 HB3 ASP- 44 2.554 2.718 0.174 4 HB2 PRO 46 1.655 1.610 0.048 7 HG3 PRO 46 2.045 1.985 0.067 6 HA2 GLY 47 4.149 4.196 0.049 6 HB3 LEU 50 1.265 1.315 0.050 14 HB3 LEU 54 1.660 1.857 0.788 10 CB ALA 55 19.278 60.965 41.687 3 HB3 TYR 59 2.567 2.678 0.136 3 CA PHE 60 56.870 57.405 0.535 1 CB PHE 60 42.549 43.162 0.613 22 HB2 PHE 60 2.879 2.562 0.317 12 CG2 ILE 61 18.763 18.253 0.510 14 QG2 THR 64 1.178 1.225 0.048 3 CB THR 68 68.847 68.544 0.417 9 CG2 THR 68 22.338 21.852 0.486 2 CD ARG+ 71 43.731 44.133 0.402 6 CB LYS+ 77 32.072 32.506 0.434 2 HB3 ARG+ 78 1.959 2.022 0.065 8 CG LEU 82 26.086 25.682 0.404 4 QD2 LEU 82 0.931 0.925 0.049 6 CD2 LEU 82 24.627 25.030 1.211 3 CA PRO 86 63.987 63.593 0.425 2 CA TYR 87 57.902 58.350 0.448 1 HB3 TYR 87 3.043 3.056 0.152 3 CB GLN 89 29.452 28.994 0.458 3 CB GLU- 93 30.307 29.895 0.414 2 HB3 GLU- 93 2.060 2.735 0.676 3 CG ARG+ 94 27.552 26.334 1.218 1 HA ALA 96 4.307 3.807 0.500 3 32 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 37 3 -0.425 CA PRO 86 68 3 -977.189 CG ARG+ 58 74 3 -0.486 CG2 THR 68 146 1 0.048 QG2 THR 64 146 2 0.045 QG2 THR 64 191 3 -0.486 CG2 ILE 61 192 3 -0.510 CG2 ILE 61 195 3 -0.479 CG2 ILE 61 196 3 -0.462 CG2 ILE 61 230 3 0.448 CA TYR 87 316 1 0.050 HB3 LEU 50 335 1 0.174 HB3 ASP- 44 373 3 -0.860 CA ALA 39 391 3 -0.575 CD PRO 37 392 3 -0.657 CD PRO 37 398 3 -0.779 CD PRO 37 401 3 -0.797 CD PRO 37 408 3 -0.816 CD PRO 37 420 2 0.047 HA2 GLY 47 491 2 0.050 HB3 LEU 50 539 1 0.173 HB3 ASP- 44 539 2 0.155 HB3 ASP- 44 540 1 0.111 HB3 TYR 59 540 2 0.136 HB3 TYR 59 639 3 0.434 CB LYS+ 77 703 2 0.676 HB3 GLU- 93 703 3 -0.414 CB GLU- 93 704 1 0.645 HB3 GLU- 93 704 2 0.675 HB3 GLU- 93 704 3 -0.410 CB GLU- 93 739 3 -0.458 CB GLN 89 768 2 -0.067 HG3 PRO 46 787 1 0.047 QG2 THR 64 811 3 -0.417 CB THR 68 822 3 -1.218 CG ARG+ 94 881 1 -0.788 HB3 LEU 54 955 1 -0.048 HB2 PRO 46 956 1 -0.048 HB2 PRO 46 982 2 -0.500 HA ALA 96 1018 2 0.050 HB3 LEU 50 1058 1 -0.043 HA ASP- 44 1058 2 0.155 HB3 ASP- 44 1090 2 -0.152 HB3 TYR 87 1109 2 0.197 HB3 LEU 54 1110 2 0.197 HB3 LEU 54 1130 1 -0.044 QD2 LEU 82 1251 1 -0.497 HA ALA 96 1251 2 -0.500 HA ALA 96 1256 1 0.050 HB3 LEU 50 1256 2 0.050 HB3 LEU 50 1257 2 0.050 HB3 LEU 50 1258 2 0.050 HB3 LEU 50 1260 1 0.050 HB3 LEU 50 1267 2 0.050 HB3 LEU 50 1272 1 0.050 HB3 LEU 50 1321 1 -0.045 HB2 PRO 46 1321 2 -0.044 HB2 PRO 46 1322 2 -0.044 HB2 PRO 46 1323 1 -0.045 HB2 PRO 46 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1334 1 0.047 HA2 GLY 47 1334 2 0.049 HA2 GLY 47 1345 1 0.202 HB3 LEU 54 1345 2 0.197 HB3 LEU 54 1346 2 0.197 HB3 LEU 54 1349 1 0.205 HB3 LEU 54 1365 3 0.403 CD2 LEU 82 1366 3 0.403 CD2 LEU 82 1367 3 -0.404 CG LEU 82 1368 3 -0.404 CG LEU 82 1371 1 -0.044 QD2 LEU 82 1371 2 -0.049 QD2 LEU 82 1371 3 -1.211 CD2 LEU 82 1397 3 0.613 CB PHE 60 1398 3 0.613 CB PHE 60 1399 1 -0.315 HB2 PHE 60 1399 2 -0.317 HB2 PHE 60 1399 3 0.613 CB PHE 60 1400 3 0.535 CA PHE 60 1417 3 -0.486 CG2 THR 68 1422 3 0.402 CD ARG+ 71 1423 3 0.402 CD ARG+ 71 1424 3 0.402 CD ARG+ 71 1425 3 0.402 CD ARG+ 71 1452 3 0.434 CB LYS+ 77 1456 1 0.065 HB3 ARG+ 78 1456 2 0.063 HB3 ARG+ 78 1457 2 0.062 HB3 ARG+ 78 1462 1 0.065 HB3 ARG+ 78 1463 2 0.063 HB3 ARG+ 78 1464 2 0.063 HB3 ARG+ 78 1499 3 -0.458 CB GLN 89 1502 3 -0.458 CB GLN 89 1558 3 41.687 CB ALA 55 1560 3 41.687 CB ALA 55 1567 3 -0.510 CG2 ILE 61 1568 3 -0.510 CG2 ILE 61 1569 3 -0.510 CG2 ILE 61 1570 3 -0.510 CG2 ILE 61 1571 3 -0.510 CG2 ILE 61 1572 3 -0.510 CG2 ILE 61 1573 3 -0.510 CG2 ILE 61 1574 3 -0.510 CG2 ILE 61 1575 3 -0.510 CG2 ILE 61 1576 3 -0.510 CG2 ILE 61 1606 3 0.402 CD ARG+ 71 1607 3 0.402 CD ARG+ 71 1638 2 0.197 HB3 LEU 54 1639 2 0.197 HB3 LEU 54 1665 2 0.050 HB3 LEU 50 1666 2 0.050 HB3 LEU 50 1680 3 -0.404 CG LEU 82 1686 3 -0.404 CG LEU 82 1697 3 0.613 CB PHE 60 1698 2 -0.317 HB2 PHE 60 1698 3 0.613 CB PHE 60 1699 3 0.613 CB PHE 60 1700 2 -0.317 HB2 PHE 60 1700 3 0.613 CB PHE 60 1721 2 0.197 HB3 LEU 54 1741 3 0.613 CB PHE 60 1742 3 0.613 CB PHE 60 1743 3 0.613 CB PHE 60 1744 2 -0.317 HB2 PHE 60 1744 3 0.613 CB PHE 60 1745 2 -0.317 HB2 PHE 60 1745 3 0.613 CB PHE 60 1746 2 -0.317 HB2 PHE 60 1746 3 0.613 CB PHE 60 1747 3 0.613 CB PHE 60 1748 3 0.613 CB PHE 60 1749 2 -0.317 HB2 PHE 60 1749 3 0.613 CB PHE 60 1750 2 -0.317 HB2 PHE 60 1750 3 0.613 CB PHE 60 1751 3 0.613 CB PHE 60 1752 2 -0.317 HB2 PHE 60 1752 3 0.613 CB PHE 60 1876 2 -0.317 HB2 PHE 60 1876 3 0.613 CB PHE 60 1877 2 -0.317 HB2 PHE 60 1877 3 0.613 CB PHE 60 1878 3 0.613 CB PHE 60 2070 2 0.047 HA2 GLY 47 2073 2 0.047 HA2 GLY 47 2076 2 0.047 HA2 GLY 47 2100 2 0.050 HB3 LEU 50 2102 2 0.050 HB3 LEU 50 2191 2 0.063 HB3 ARG+ 78 2192 2 0.063 HB3 ARG+ 78 154 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HB2 PHE 60 2.879 2.915 0.202 4 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 98 1 -0.072 HG3 PRO 46 108 1 -0.158 HB2 PHE 60 171 1 0.202 HB2 PHE 60 179 1 0.052 HB2 PHE 60 4 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 2798 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.34E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 596 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 596 upper limits, 2350 assignments. - candid: caltab Distance constraints: -2.99 A: 17 2.9% 3.00-3.99 A: 311 52.2% 4.00-4.99 A: 261 43.8% 5.00-5.99 A: 7 1.2% 6.00- A: 0 0.0% All: 596 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 4620 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.88E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1027 upper limits added, 25/4 at lower/upper bound, average 3.77 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 1027 upper limits, 3733 assignments. - candid: caltab Distance constraints: -2.99 A: 130 12.7% 3.00-3.99 A: 513 50.0% 4.00-4.99 A: 361 35.2% 5.00-5.99 A: 23 2.2% 6.00- A: 0 0.0% All: 1027 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 527 of 7945 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.93E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 109 upper limits added, 3/0 at lower/upper bound, average 3.49 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 109 upper limits, 408 assignments. - candid: caltab Distance constraints: -2.99 A: 15 13.8% 3.00-3.99 A: 81 74.3% 4.00-4.99 A: 13 11.9% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 109 100.0% - candid: distance delete 408 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 596 upper limits, 2350 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 1027 upper limits, 3733 assignments. - candid: distance unique 64 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 109 upper limits, 408 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 217 of 1660 distance constraints, 705 of 6290 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 217 constraints: 1 unchanged, 216 combined, 0 deleted. - candid: distance select "*, *" 1660 of 1660 distance constraints, 7040 of 7040 assignments selected. - candid: distance multiple 469 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1191 upper limits, 5520 assignments. - candid: caltab Distance constraints: -2.99 A: 95 8.0% 3.00-3.99 A: 655 55.0% 4.00-4.99 A: 424 35.6% 5.00-5.99 A: 17 1.4% 6.00- A: 0 0.0% All: 1191 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1191 upper limits, 5520 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 32 s, f = 168.197. Structure annealed in 31 s, f = 191.000. Structure annealed in 32 s, f = 177.060. Structure annealed in 32 s, f = 193.056. Structure annealed in 31 s, f = 224.274. Structure annealed in 32 s, f = 218.973. Structure annealed in 31 s, f = 192.577. Structure annealed in 31 s, f = 215.890. Structure annealed in 32 s, f = 178.467. Structure annealed in 32 s, f = 212.522. Structure annealed in 31 s, f = 200.539. Structure annealed in 31 s, f = 189.782. Structure annealed in 31 s, f = 202.722. Structure annealed in 32 s, f = 200.539. Structure annealed in 32 s, f = 200.199. Structure annealed in 32 s, f = 189.643. Structure annealed in 32 s, f = 225.948. Structure annealed in 31 s, f = 185.620. Structure annealed in 31 s, f = 165.555. Structure annealed in 31 s, f = 185.018. Structure annealed in 32 s, f = 246.044. Structure annealed in 31 s, f = 186.276. Structure annealed in 31 s, f = 251.908. Structure annealed in 31 s, f = 188.799. Structure annealed in 31 s, f = 167.347. Structure annealed in 31 s, f = 206.357. Structure annealed in 32 s, f = 251.618. Structure annealed in 32 s, f = 241.837. Structure annealed in 32 s, f = 185.420. Structure annealed in 31 s, f = 213.729. Structure annealed in 32 s, f = 213.042. Structure annealed in 32 s, f = 263.152. Structure annealed in 32 s, f = 191.939. Structure annealed in 31 s, f = 166.287. Structure annealed in 31 s, f = 173.946. Structure annealed in 32 s, f = 214.689. Structure annealed in 31 s, f = 179.713. Structure annealed in 31 s, f = 173.075. Structure annealed in 32 s, f = 219.168. Structure annealed in 31 s, f = 210.801. Structure annealed in 32 s, f = 189.703. Structure annealed in 32 s, f = 216.423. Structure annealed in 31 s, f = 220.898. Structure annealed in 32 s, f = 217.245. Structure annealed in 31 s, f = 188.837. Structure annealed in 31 s, f = 185.453. Structure annealed in 32 s, f = 219.231. Structure annealed in 31 s, f = 232.782. Structure annealed in 31 s, f = 185.211. Structure annealed in 32 s, f = 247.087. Structure annealed in 31 s, f = 192.756. Structure annealed in 32 s, f = 231.925. Structure annealed in 32 s, f = 239.294. Structure annealed in 32 s, f = 195.329. Structure annealed in 31 s, f = 183.957. Structure annealed in 32 s, f = 199.031. Structure annealed in 31 s, f = 223.790. Structure annealed in 31 s, f = 165.124. Structure annealed in 31 s, f = 183.642. Structure annealed in 32 s, f = 179.178. Structure annealed in 31 s, f = 197.586. Structure annealed in 31 s, f = 186.461. Structure annealed in 32 s, f = 208.335. Structure annealed in 31 s, f = 170.069. Structure annealed in 32 s, f = 250.104. Structure annealed in 32 s, f = 201.297. Structure annealed in 32 s, f = 202.594. Structure annealed in 31 s, f = 186.561. Structure annealed in 32 s, f = 185.632. Structure annealed in 31 s, f = 173.203. Structure annealed in 31 s, f = 174.003. Structure annealed in 31 s, f = 231.188. Structure annealed in 31 s, f = 218.958. Structure annealed in 31 s, f = 225.620. Structure annealed in 31 s, f = 186.602. Structure annealed in 31 s, f = 213.506. Structure annealed in 32 s, f = 216.249. Structure annealed in 32 s, f = 201.002. Structure annealed in 31 s, f = 184.762. Structure annealed in 31 s, f = 160.514. Structure annealed in 32 s, f = 184.961. Structure annealed in 32 s, f = 185.356. Structure annealed in 32 s, f = 194.743. Structure annealed in 32 s, f = 189.331. Structure annealed in 32 s, f = 227.559. Structure annealed in 31 s, f = 182.517. Structure annealed in 31 s, f = 191.965. Structure annealed in 32 s, f = 190.748. Structure annealed in 31 s, f = 204.154. Structure annealed in 31 s, f = 202.817. Structure annealed in 32 s, f = 240.900. Structure annealed in 32 s, f = 212.136. Structure annealed in 31 s, f = 193.078. Structure annealed in 32 s, f = 210.131. Structure annealed in 31 s, f = 194.588. Structure annealed in 31 s, f = 179.227. Structure annealed in 31 s, f = 174.497. Structure annealed in 31 s, f = 190.557. Structure annealed in 25 s, f = 174.557. Structure annealed in 26 s, f = 201.653. 100 structures finished in 282 s (2 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 160.51 12 124.0 2.84 107 63.0 0.73 36 596.6 44.83 2 165.12 8 136.0 2.52 120 64.5 0.81 35 529.1 38.10 3 165.55 5 135.6 2.14 109 65.3 0.85 42 747.3 43.89 4 166.29 6 143.2 1.87 127 70.8 0.73 31 460.7 35.11 5 167.35 9 133.2 3.27 97 57.8 0.86 42 624.0 48.63 6 168.25 11 132.7 2.24 123 68.2 0.73 38 658.9 53.75 7 170.07 9 137.2 2.46 108 68.2 0.68 33 547.3 35.85 8 173.08 7 136.4 2.20 113 61.9 0.95 37 678.3 46.52 9 173.20 12 133.8 2.03 122 74.1 0.93 35 530.3 44.59 10 173.95 9 134.6 3.42 118 70.6 0.82 36 495.8 45.56 11 174.00 12 139.9 2.67 112 63.5 0.77 39 608.2 46.43 12 174.50 9 135.4 2.40 117 65.4 0.65 37 661.9 47.87 13 174.56 8 134.3 4.33 134 71.3 0.75 28 453.5 41.51 14 177.06 9 137.0 3.58 142 79.3 0.98 36 518.6 42.30 15 178.47 15 142.2 2.21 121 70.2 0.82 33 548.1 33.17 16 179.18 11 139.0 4.63 117 64.2 0.83 30 457.1 30.68 17 179.23 13 138.3 2.33 119 71.2 0.74 40 633.5 65.37 18 179.71 11 136.4 3.05 121 74.3 1.07 31 473.8 29.60 19 182.52 13 142.6 2.38 132 70.4 0.81 42 687.9 41.22 20 183.64 11 141.4 3.19 146 80.2 0.92 38 558.2 41.09 Ave 173.31 10 136.6 2.79 120 68.7 0.82 36 573.5 42.80 +/- 6.16 2 4.2 0.73 12 5.5 0.10 4 84.4 8.01 Min 160.51 5 124.0 1.87 97 57.8 0.65 28 453.5 29.60 Max 183.64 15 143.2 4.63 146 80.2 1.07 42 747.3 65.37 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1191 upper limits, 5520 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=0.5 volume=0.001 rsupport=0.75 tsupport=1.0 0 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 154 with multiple volume contributions : 530 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 341 with assignment : 696 with unique assignment : 227 with multiple assignment : 469 with reference assignment : 467 with identical reference assignment : 159 with compatible reference assignment : 304 with incompatible reference assignment : 2 with additional reference assignment : 2 with additional assignment : 231 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.0 HA ASN 38 4.5 HN PHE 41 2.6 HN ASP- 42 4.0 HN GLY 48 3.1 HN ALA 55 6.0 HD22 ASN 65 2.9 HN GLU- 85 6.1 HN GLU- 93 2.8 HN ALA 95 3.5 HN ALA 96 7.0 HN GLY 97 4.1 HN TYR 101 6.0 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 294 with multiple volume contributions : 847 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 520 with assignment : 1282 with unique assignment : 427 with multiple assignment : 855 with reference assignment : 521 with identical reference assignment : 193 with compatible reference assignment : 253 with incompatible reference assignment : 42 with additional reference assignment : 33 with additional assignment : 794 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 4.0 HA GLU- 40 5.2 HD3 PRO 43 3.0 HG3 PRO 46 2.7 QB ALA 92 2.6 HG2 GLU- 93 5.0 HA ALA 96 3.7 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 28 with multiple volume contributions : 88 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 105 with assignment : 122 with unique assignment : 37 with multiple assignment : 85 with reference assignment : 79 with identical reference assignment : 29 with compatible reference assignment : 49 with incompatible reference assignment : 0 with additional reference assignment : 1 with additional assignment : 44 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 2179 of 6683 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.55E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 4013 of 6683 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 491 of 6683 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.01E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 6683 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1898 of 6084 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 582 upper limits added, 0/1 at lower/upper bound, average 4.17 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 582 upper limits, 1436 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 238 40.9% 4.00-4.99 A: 306 52.6% 5.00-5.99 A: 33 5.7% 6.00- A: 0 0.0% All: 582 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 3708 of 6084 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.22E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1026 upper limits added, 13/28 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 1026 upper limits, 2820 assignments. - candid: caltab Distance constraints: -2.99 A: 59 5.8% 3.00-3.99 A: 326 31.8% 4.00-4.99 A: 493 48.1% 5.00-5.99 A: 148 14.4% 6.00- A: 0 0.0% All: 1026 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 478 of 6084 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.74E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 107 upper limits added, 0/8 at lower/upper bound, average 4.69 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 107 upper limits, 357 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 13 12.1% 4.00-4.99 A: 56 52.3% 5.00-5.99 A: 37 34.6% 6.00- A: 0 0.0% All: 107 100.0% - candid: distance delete 357 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 582 upper limits, 1436 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 1026 upper limits, 2820 assignments. - candid: distance unique 136 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 107 upper limits, 357 assignments. - candid: distance unique 12 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 171 of 1567 distance constraints, 499 of 4386 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 171 constraints: 3 unchanged, 168 combined, 0 deleted. - candid: distance select "*, *" 1567 of 1567 distance constraints, 4877 of 4877 assignments selected. - candid: distance multiple 526 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 1041 upper limits, 3653 assignments. - candid: caltab Distance constraints: -2.99 A: 32 3.1% 3.00-3.99 A: 318 30.5% 4.00-4.99 A: 564 54.2% 5.00-5.99 A: 127 12.2% 6.00- A: 0 0.0% All: 1041 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1041 upper limits, 3653 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 23 s, f = 82.8016. Structure annealed in 23 s, f = 79.2926. Structure annealed in 23 s, f = 93.8032. Structure annealed in 23 s, f = 87.8884. Structure annealed in 23 s, f = 105.057. Structure annealed in 23 s, f = 63.3961. Structure annealed in 23 s, f = 92.0324. Structure annealed in 23 s, f = 67.5309. Structure annealed in 23 s, f = 66.5104. Structure annealed in 23 s, f = 78.9171. Structure annealed in 23 s, f = 100.558. Structure annealed in 23 s, f = 46.1280. Structure annealed in 22 s, f = 81.9036. Structure annealed in 23 s, f = 73.6722. Structure annealed in 23 s, f = 90.8314. Structure annealed in 23 s, f = 68.9806. Structure annealed in 23 s, f = 77.8707. Structure annealed in 23 s, f = 89.6391. Structure annealed in 23 s, f = 74.2993. Structure annealed in 23 s, f = 86.8450. Structure annealed in 23 s, f = 83.0878. Structure annealed in 23 s, f = 82.7657. Structure annealed in 23 s, f = 66.0648. Structure annealed in 23 s, f = 70.0953. Structure annealed in 23 s, f = 74.9594. Structure annealed in 23 s, f = 95.3919. Structure annealed in 23 s, f = 75.5272. Structure annealed in 23 s, f = 71.7218. Structure annealed in 23 s, f = 61.9136. Structure annealed in 23 s, f = 105.096. Structure annealed in 23 s, f = 79.8523. Structure annealed in 23 s, f = 86.2391. Structure annealed in 23 s, f = 73.7233. Structure annealed in 23 s, f = 66.8939. Structure annealed in 23 s, f = 76.1490. Structure annealed in 23 s, f = 72.5606. Structure annealed in 22 s, f = 71.1808. Structure annealed in 23 s, f = 88.7161. Structure annealed in 23 s, f = 50.8328. Structure annealed in 23 s, f = 59.8893. Structure annealed in 23 s, f = 91.9547. Structure annealed in 23 s, f = 79.0112. Structure annealed in 23 s, f = 77.6708. Structure annealed in 23 s, f = 85.5458. Structure annealed in 23 s, f = 76.3602. Structure annealed in 23 s, f = 83.0635. Structure annealed in 23 s, f = 73.2570. Structure annealed in 23 s, f = 62.7219. Structure annealed in 23 s, f = 83.0617. Structure annealed in 23 s, f = 94.5381. Structure annealed in 23 s, f = 68.7795. Structure annealed in 23 s, f = 90.0123. Structure annealed in 23 s, f = 87.9540. Structure annealed in 23 s, f = 72.3438. Structure annealed in 23 s, f = 87.2226. Structure annealed in 23 s, f = 57.1816. Structure annealed in 23 s, f = 83.3091. Structure annealed in 23 s, f = 94.4973. Structure annealed in 23 s, f = 74.3353. Structure annealed in 23 s, f = 67.2456. Structure annealed in 23 s, f = 75.4388. Structure annealed in 23 s, f = 88.2641. Structure annealed in 23 s, f = 79.3122. Structure annealed in 23 s, f = 66.6656. Structure annealed in 23 s, f = 67.6139. Structure annealed in 23 s, f = 79.7178. Structure annealed in 23 s, f = 74.4306. Structure annealed in 23 s, f = 70.3365. Structure annealed in 23 s, f = 73.6294. Structure annealed in 23 s, f = 76.1832. Structure annealed in 23 s, f = 64.7659. Structure annealed in 23 s, f = 76.4250. Structure annealed in 22 s, f = 70.1610. Structure annealed in 23 s, f = 96.8922. Structure annealed in 23 s, f = 67.3047. Structure annealed in 23 s, f = 82.5308. Structure annealed in 23 s, f = 72.9837. Structure annealed in 23 s, f = 82.6967. Structure annealed in 23 s, f = 98.2925. Structure annealed in 23 s, f = 76.6116. Structure annealed in 23 s, f = 71.2149. Structure annealed in 23 s, f = 52.6795. Structure annealed in 23 s, f = 76.8864. Structure annealed in 23 s, f = 71.1824. Structure annealed in 23 s, f = 141.558. Structure annealed in 23 s, f = 114.705. Structure annealed in 23 s, f = 77.7946. Structure annealed in 23 s, f = 88.5035. Structure annealed in 23 s, f = 93.4905. Structure annealed in 23 s, f = 105.122. Structure annealed in 23 s, f = 73.9396. Structure annealed in 23 s, f = 73.3673. Structure annealed in 23 s, f = 75.8941. Structure annealed in 23 s, f = 83.3158. Structure annealed in 23 s, f = 78.9479. Structure annealed in 23 s, f = 95.1838. Structure annealed in 22 s, f = 79.8876. Structure annealed in 20 s, f = 79.5934. Structure annealed in 22 s, f = 83.5417. Structure annealed in 19 s, f = 74.9797. 100 structures finished in 207 s (2 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 46.13 9 52.7 1.24 32 26.9 0.55 26 392.6 33.34 2 50.83 14 56.2 1.46 35 24.7 0.52 27 339.6 28.04 3 52.68 14 51.5 1.69 44 32.6 0.50 29 338.1 22.21 4 57.18 12 59.7 1.56 38 32.0 0.48 27 359.7 26.03 5 59.89 11 63.9 1.47 51 34.2 0.60 28 417.4 23.78 6 61.91 11 60.4 2.54 44 30.2 0.57 25 365.2 33.61 7 62.72 16 65.7 1.81 40 31.9 0.79 32 412.8 31.08 8 63.38 13 61.7 2.04 48 34.3 0.68 28 363.6 23.09 9 64.77 16 62.9 1.71 50 30.6 0.52 30 391.5 30.38 10 66.06 14 62.8 1.73 39 34.2 0.62 29 389.1 33.24 11 66.51 15 59.6 2.09 51 35.1 0.85 26 376.1 29.98 12 66.67 16 68.6 1.65 62 35.7 0.62 28 361.7 34.44 13 66.89 15 61.9 1.81 56 37.1 0.69 28 382.2 30.91 14 67.23 13 64.7 2.07 48 35.3 0.60 30 442.0 28.34 15 67.30 18 64.3 1.57 48 30.7 0.47 34 450.6 31.16 16 67.53 14 63.3 1.76 53 38.0 0.57 26 395.4 27.05 17 67.61 14 62.1 1.74 43 34.2 0.58 34 487.5 36.54 18 68.78 17 65.0 1.84 49 31.1 0.46 35 509.7 40.66 19 68.98 11 60.0 1.66 66 41.5 0.67 28 440.7 41.77 20 70.10 13 66.8 2.01 63 38.8 0.65 35 455.0 28.08 Ave 63.16 14 61.7 1.77 48 33.5 0.60 29 403.5 30.69 +/- 6.46 2 4.2 0.28 9 3.9 0.10 3 46.5 5.12 Min 46.13 9 51.5 1.24 32 24.7 0.46 25 338.1 22.21 Max 70.10 18 68.6 2.54 66 41.5 0.85 35 509.7 41.77 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 1041 upper limits, 3653 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=10.0 structure=0.75 smooth=1.0 volume=0.005 rsupport=0.5 tsupport=0.75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 345 with multiple volume contributions : 339 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 334 with assignment : 703 with unique assignment : 413 with multiple assignment : 290 with reference assignment : 467 with identical reference assignment : 279 with compatible reference assignment : 173 with incompatible reference assignment : 13 with additional reference assignment : 2 with additional assignment : 238 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.6 HN GLY 48 3.3 HN ALA 55 5.0 HA TYR 59 2.5 HN GLU- 85 6.1 HN GLN 89 2.9 HN GLU- 93 3.5 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 620 with multiple volume contributions : 521 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 510 with assignment : 1292 with unique assignment : 752 with multiple assignment : 540 with reference assignment : 521 with identical reference assignment : 283 with compatible reference assignment : 163 with incompatible reference assignment : 42 with additional reference assignment : 33 with additional assignment : 804 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.6 HA GLU- 40 3.7 QB ALA 92 2.9 HG2 GLU- 93 3.1 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 37 with multiple volume contributions : 79 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 104 with assignment : 123 with unique assignment : 47 with multiple assignment : 76 with reference assignment : 79 with identical reference assignment : 35 with compatible reference assignment : 44 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 44 Atoms with eliminated volume contribution > 2.5: - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1479 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2727 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.64E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 369 of 4575 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.06E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4575 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1388 of 4360 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 584 upper limits added, 0/3 at lower/upper bound, average 4.21 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 584 upper limits, 928 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 224 38.4% 4.00-4.99 A: 312 53.4% 5.00-5.99 A: 44 7.5% 6.00- A: 0 0.0% All: 584 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2609 of 4360 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.18E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1024 upper limits added, 9/70 at lower/upper bound, average 4.35 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 1024 upper limits, 1719 assignments. - candid: caltab Distance constraints: -2.99 A: 44 4.3% 3.00-3.99 A: 265 25.9% 4.00-4.99 A: 512 50.0% 5.00-5.99 A: 203 19.8% 6.00- A: 0 0.0% All: 1024 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 363 of 4360 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.61E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 108 upper limits added, 0/30 at lower/upper bound, average 4.96 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 108 upper limits, 243 assignments. - candid: caltab Distance constraints: -2.99 A: 1 0.9% 3.00-3.99 A: 8 7.4% 4.00-4.99 A: 36 33.3% 5.00-5.99 A: 62 57.4% 6.00- A: 0 0.0% All: 108 100.0% - candid: distance delete 243 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 584 upper limits, 928 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 1024 upper limits, 1719 assignments. - candid: distance unique 309 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 108 upper limits, 243 assignments. - candid: distance unique 15 duplicate distance constraints deleted. - candid: distance multiple 465 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 927 upper limits, 1771 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.3% 3.00-3.99 A: 213 23.0% 4.00-4.99 A: 475 51.2% 5.00-5.99 A: 227 24.5% 6.00- A: 0 0.0% All: 927 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 927 upper limits, 1771 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 18 s, f = 66.9328. Structure annealed in 18 s, f = 59.6370. Structure annealed in 18 s, f = 64.5097. Structure annealed in 18 s, f = 63.8750. Structure annealed in 18 s, f = 74.6139. Structure annealed in 18 s, f = 96.6584. Structure annealed in 18 s, f = 61.5992. Structure annealed in 18 s, f = 62.0744. Structure annealed in 18 s, f = 62.1065. Structure annealed in 18 s, f = 66.8537. Structure annealed in 18 s, f = 85.5036. Structure annealed in 18 s, f = 78.6299. Structure annealed in 18 s, f = 70.7456. Structure annealed in 18 s, f = 65.2663. Structure annealed in 18 s, f = 65.1865. Structure annealed in 18 s, f = 77.7018. Structure annealed in 18 s, f = 82.6254. Structure annealed in 18 s, f = 69.6341. Structure annealed in 18 s, f = 67.1105. Structure annealed in 18 s, f = 71.5025. Structure annealed in 18 s, f = 67.2522. Structure annealed in 18 s, f = 67.3259. Structure annealed in 18 s, f = 73.8848. Structure annealed in 18 s, f = 60.3575. Structure annealed in 18 s, f = 63.9592. Structure annealed in 18 s, f = 61.4764. Structure annealed in 18 s, f = 72.6477. Structure annealed in 18 s, f = 147.396. Structure annealed in 18 s, f = 71.7256. Structure annealed in 18 s, f = 137.499. Structure annealed in 18 s, f = 65.4025. Structure annealed in 18 s, f = 58.8631. Structure annealed in 18 s, f = 69.2233. Structure annealed in 18 s, f = 66.0474. Structure annealed in 18 s, f = 66.4103. Structure annealed in 18 s, f = 66.3880. Structure annealed in 18 s, f = 66.7266. Structure annealed in 18 s, f = 64.8348. Structure annealed in 18 s, f = 72.0464. Structure annealed in 18 s, f = 61.8344. Structure annealed in 18 s, f = 86.7758. Structure annealed in 18 s, f = 68.2579. Structure annealed in 18 s, f = 64.5228. Structure annealed in 18 s, f = 86.9435. Structure annealed in 18 s, f = 70.7890. Structure annealed in 18 s, f = 66.4259. Structure annealed in 18 s, f = 68.6896. Structure annealed in 18 s, f = 60.7339. Structure annealed in 18 s, f = 82.6867. Structure annealed in 18 s, f = 72.7757. Structure annealed in 18 s, f = 65.5701. Structure annealed in 18 s, f = 66.6253. Structure annealed in 18 s, f = 85.5741. Structure annealed in 18 s, f = 58.3520. Structure annealed in 18 s, f = 70.9014. Structure annealed in 18 s, f = 109.571. Structure annealed in 18 s, f = 59.8206. Structure annealed in 18 s, f = 62.8371. Structure annealed in 18 s, f = 110.160. Structure annealed in 18 s, f = 69.4535. Structure annealed in 18 s, f = 70.3775. Structure annealed in 18 s, f = 67.1276. Structure annealed in 18 s, f = 72.1510. Structure annealed in 18 s, f = 96.2126. Structure annealed in 18 s, f = 62.0495. Structure annealed in 18 s, f = 59.8886. Structure annealed in 18 s, f = 62.7626. Structure annealed in 18 s, f = 64.7130. Structure annealed in 18 s, f = 65.6704. Structure annealed in 18 s, f = 66.4115. Structure annealed in 18 s, f = 82.6608. Structure annealed in 18 s, f = 63.1454. Structure annealed in 18 s, f = 75.0266. Structure annealed in 18 s, f = 72.1550. Structure annealed in 18 s, f = 67.2788. Structure annealed in 18 s, f = 71.5260. Structure annealed in 18 s, f = 93.1544. Structure annealed in 18 s, f = 68.9693. Structure annealed in 18 s, f = 70.8274. Structure annealed in 18 s, f = 66.2622. Structure annealed in 18 s, f = 102.582. Structure annealed in 18 s, f = 70.9833. Structure annealed in 18 s, f = 68.2080. Structure annealed in 18 s, f = 102.037. Structure annealed in 19 s, f = 253.275. Structure annealed in 18 s, f = 64.2020. Structure annealed in 18 s, f = 67.9976. Structure annealed in 18 s, f = 67.1361. Structure annealed in 18 s, f = 67.5955. Structure annealed in 18 s, f = 91.2570. Structure annealed in 18 s, f = 63.4304. Structure annealed in 18 s, f = 87.4508. Structure annealed in 18 s, f = 68.8882. Structure annealed in 18 s, f = 107.498. Structure annealed in 18 s, f = 73.2699. Structure annealed in 18 s, f = 62.0793. Structure annealed in 16 s, f = 79.8048. Structure annealed in 16 s, f = 73.8305. Structure annealed in 16 s, f = 68.6720. Structure annealed in 16 s, f = 64.5448. 100 structures finished in 162 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 58.35 28 58.2 1.93 49 33.8 0.75 28 369.4 23.02 2 58.86 34 61.3 1.56 48 33.5 0.63 25 364.6 35.08 3 59.64 28 59.5 1.57 59 34.8 0.82 29 378.9 21.97 4 59.82 27 58.5 1.62 51 36.9 0.67 27 376.1 28.14 5 59.89 29 58.1 1.83 49 33.4 0.60 26 390.6 36.60 6 60.36 29 61.5 1.39 57 35.7 0.54 30 384.0 33.65 7 60.73 30 59.6 1.45 57 39.2 0.63 26 332.9 21.91 8 61.48 32 63.4 1.65 51 35.6 0.59 25 354.4 24.53 9 61.60 30 61.1 1.66 60 38.2 0.69 28 344.2 19.59 10 61.83 28 57.3 2.03 52 38.0 0.66 30 411.3 41.94 11 62.05 26 59.8 1.76 47 32.4 0.70 30 435.7 28.44 12 62.07 35 64.8 1.56 52 34.7 0.46 28 368.7 29.24 13 62.08 30 61.6 1.91 63 40.2 0.74 27 328.9 27.04 14 62.11 35 61.4 1.45 55 35.6 0.54 29 398.7 35.57 15 62.76 32 62.1 1.81 59 37.1 0.56 28 344.3 22.45 16 62.84 30 59.9 1.77 61 41.8 0.68 26 359.0 42.55 17 63.15 31 56.9 2.14 56 39.4 0.60 25 400.7 25.35 18 63.42 29 59.3 1.51 61 37.5 0.59 25 410.7 34.25 19 63.87 33 61.7 1.66 57 36.0 0.65 26 356.9 24.12 20 63.96 35 64.2 1.43 53 37.5 0.60 24 324.5 28.86 Ave 61.54 31 60.5 1.68 55 36.6 0.63 27 371.7 29.22 +/- 1.59 3 2.1 0.20 5 2.4 0.08 2 29.3 6.58 Min 58.35 26 56.9 1.39 47 32.4 0.46 24 324.5 19.59 Max 63.96 35 64.8 2.14 63 41.8 0.82 30 435.7 42.55 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 927 upper limits, 1771 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..20.0 transposed=10.0 observ able=1.0 structure=0.4 smooth=1.0 volume=0.01 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 366 with multiple volume contributions : 318 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 340 with assignment : 697 with unique assignment : 428 with multiple assignment : 269 with reference assignment : 467 with identical reference assignment : 283 with compatible reference assignment : 168 with incompatible reference assignment : 14 with additional reference assignment : 2 with additional assignment : 232 Atoms with eliminated volume contribution > 2.5: HA ASN 38 5.0 HN PHE 41 2.7 HN GLY 48 3.9 HN ALA 55 4.0 HD22 ASN 65 3.1 HN LYS+ 67 3.0 HN GLU- 85 5.9 HN GLN 89 3.0 HN ALA 92 2.5 HN GLU- 93 3.7 HN ARG+ 94 3.0 HN ALA 96 7.0 HN GLY 97 5.0 HN TYR 101 5.1 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 652 with multiple volume contributions : 489 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 514 with assignment : 1288 with unique assignment : 785 with multiple assignment : 503 with reference assignment : 521 with identical reference assignment : 292 with compatible reference assignment : 153 with incompatible reference assignment : 44 with additional reference assignment : 32 with additional assignment : 799 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.3 HA GLU- 40 3.1 HB2 LEU 82 3.0 HG2 GLU- 93 3.8 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 49 with multiple volume contributions : 67 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 105 with assignment : 122 with unique assignment : 57 with multiple assignment : 65 with reference assignment : 79 with identical reference assignment : 41 with compatible reference assignment : 35 with incompatible reference assignment : 3 with additional reference assignment : 0 with additional assignment : 43 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1414 of 4328 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2584 of 4328 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 330 of 4328 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.12E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4328 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1367 of 4180 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 575 upper limits added, 0/1 at lower/upper bound, average 4.10 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 575 upper limits, 898 assignments. - candid: caltab Distance constraints: -2.99 A: 6 1.0% 3.00-3.99 A: 250 43.5% 4.00-4.99 A: 291 50.6% 5.00-5.99 A: 28 4.9% 6.00- A: 0 0.0% All: 575 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2490 of 4180 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.68E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1009 upper limits added, 14/17 at lower/upper bound, average 4.07 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 1009 upper limits, 1585 assignments. - candid: caltab Distance constraints: -2.99 A: 68 6.7% 3.00-3.99 A: 373 37.0% 4.00-4.99 A: 478 47.4% 5.00-5.99 A: 90 8.9% 6.00- A: 0 0.0% All: 1009 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 323 of 4180 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 103 upper limits added, 0/1 at lower/upper bound, average 4.51 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 103 upper limits, 198 assignments. - candid: caltab Distance constraints: -2.99 A: 3 2.9% 3.00-3.99 A: 14 13.6% 4.00-4.99 A: 62 60.2% 5.00-5.99 A: 24 23.3% 6.00- A: 0 0.0% All: 103 100.0% - candid: distance delete 198 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 575 upper limits, 898 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 1009 upper limits, 1585 assignments. - candid: distance unique 327 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 103 upper limits, 198 assignments. - candid: distance unique 18 duplicate distance constraints deleted. - candid: distance multiple 402 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 940 upper limits, 1653 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.3% 3.00-3.99 A: 286 30.4% 4.00-4.99 A: 518 55.1% 5.00-5.99 A: 114 12.1% 6.00- A: 0 0.0% All: 940 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 940 upper limits, 1653 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 18 s, f = 55.9257. Structure annealed in 18 s, f = 58.2911. Structure annealed in 18 s, f = 48.5502. Structure annealed in 18 s, f = 46.3565. Structure annealed in 18 s, f = 59.8234. Structure annealed in 18 s, f = 48.1723. Structure annealed in 18 s, f = 45.4516. Structure annealed in 18 s, f = 45.6292. Structure annealed in 18 s, f = 66.0127. Structure annealed in 18 s, f = 89.2974. Structure annealed in 18 s, f = 49.5995. Structure annealed in 18 s, f = 47.8980. Structure annealed in 18 s, f = 45.7624. Structure annealed in 17 s, f = 48.3553. Structure annealed in 18 s, f = 45.3612. Structure annealed in 18 s, f = 51.9853. Structure annealed in 18 s, f = 61.1958. Structure annealed in 18 s, f = 59.0427. Structure annealed in 18 s, f = 68.5391. Structure annealed in 18 s, f = 46.6859. Structure annealed in 18 s, f = 56.0830. Structure annealed in 18 s, f = 45.7156. Structure annealed in 18 s, f = 55.2742. Structure annealed in 18 s, f = 50.6277. Structure annealed in 18 s, f = 48.7103. Structure annealed in 18 s, f = 46.5556. Structure annealed in 18 s, f = 55.0335. Structure annealed in 18 s, f = 47.8392. Structure annealed in 18 s, f = 45.9191. Structure annealed in 18 s, f = 41.8790. Structure annealed in 18 s, f = 49.2235. Structure annealed in 18 s, f = 62.0804. Structure annealed in 18 s, f = 54.6088. Structure annealed in 18 s, f = 67.2062. Structure annealed in 18 s, f = 53.0892. Structure annealed in 18 s, f = 57.3492. Structure annealed in 18 s, f = 48.8678. Structure annealed in 18 s, f = 55.8156. Structure annealed in 18 s, f = 50.1521. Structure annealed in 18 s, f = 46.3726. Structure annealed in 18 s, f = 56.0873. Structure annealed in 18 s, f = 62.6529. Structure annealed in 18 s, f = 86.1171. Structure annealed in 18 s, f = 44.7401. Structure annealed in 18 s, f = 47.8448. Structure annealed in 18 s, f = 48.4674. Structure annealed in 18 s, f = 59.5234. Structure annealed in 18 s, f = 45.4910. Structure annealed in 18 s, f = 63.7022. Structure annealed in 17 s, f = 45.2549. Structure annealed in 18 s, f = 52.4584. Structure annealed in 18 s, f = 46.4222. Structure annealed in 18 s, f = 54.8574. Structure annealed in 18 s, f = 44.1649. Structure annealed in 18 s, f = 50.0319. Structure annealed in 18 s, f = 51.4597. Structure annealed in 18 s, f = 44.6791. Structure annealed in 18 s, f = 55.5596. Structure annealed in 18 s, f = 66.3696. Structure annealed in 18 s, f = 69.0242. Structure annealed in 18 s, f = 44.0693. Structure annealed in 18 s, f = 58.3127. Structure annealed in 18 s, f = 50.9966. Structure annealed in 18 s, f = 46.6609. Structure annealed in 18 s, f = 60.9089. Structure annealed in 18 s, f = 47.1547. Structure annealed in 18 s, f = 46.6848. Structure annealed in 18 s, f = 54.2946. Structure annealed in 18 s, f = 46.3046. Structure annealed in 18 s, f = 96.9383. Structure annealed in 18 s, f = 49.4314. Structure annealed in 18 s, f = 43.1034. Structure annealed in 18 s, f = 44.3156. Structure annealed in 18 s, f = 42.7336. Structure annealed in 18 s, f = 48.9740. Structure annealed in 18 s, f = 67.1940. Structure annealed in 18 s, f = 56.8910. Structure annealed in 18 s, f = 44.3853. Structure annealed in 18 s, f = 54.5451. Structure annealed in 18 s, f = 51.4197. Structure annealed in 18 s, f = 52.6619. Structure annealed in 18 s, f = 47.0295. Structure annealed in 18 s, f = 56.9396. Structure annealed in 18 s, f = 45.0678. Structure annealed in 18 s, f = 52.1780. Structure annealed in 18 s, f = 42.1261. Structure annealed in 18 s, f = 54.7374. Structure annealed in 18 s, f = 55.9205. Structure annealed in 18 s, f = 49.4451. Structure annealed in 18 s, f = 73.4406. Structure annealed in 18 s, f = 49.1776. Structure annealed in 18 s, f = 57.2365. Structure annealed in 18 s, f = 53.1604. Structure annealed in 18 s, f = 46.2667. Structure annealed in 18 s, f = 61.9879. Structure annealed in 18 s, f = 41.2124. Structure annealed in 16 s, f = 60.8414. Structure annealed in 16 s, f = 50.2011. Structure annealed in 18 s, f = 55.6580. Structure annealed in 18 s, f = 50.3245. 100 structures finished in 162 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 41.21 69 52.3 1.14 41 32.5 0.50 17 271.2 22.94 2 41.88 80 55.8 1.09 46 32.0 0.58 18 266.4 21.64 3 42.13 75 54.1 0.94 39 31.1 0.50 21 234.0 17.94 4 42.73 73 52.6 1.04 35 32.6 0.56 26 293.4 22.27 5 43.10 77 56.9 1.13 40 31.6 0.46 19 258.4 22.26 6 44.07 78 57.1 1.18 44 33.9 0.72 16 220.5 18.79 7 44.16 62 51.8 1.40 44 32.3 0.57 23 308.2 25.71 8 44.32 75 56.3 1.16 52 33.9 0.59 22 278.1 20.49 9 44.39 80 55.5 1.08 48 33.0 0.54 20 252.2 23.00 10 44.68 74 55.3 1.68 49 32.0 0.52 16 225.6 20.34 11 44.74 71 51.7 1.18 59 37.2 0.72 23 296.8 22.04 12 45.07 71 55.6 1.07 53 33.1 0.47 18 272.1 30.15 13 45.25 77 56.0 1.38 44 30.8 0.58 21 302.2 25.79 14 45.36 79 57.1 1.16 37 30.7 0.53 20 307.0 25.56 15 45.45 87 59.7 1.37 42 31.5 0.54 18 248.6 20.82 16 45.49 66 55.8 1.32 54 33.9 0.42 23 285.0 19.34 17 45.63 71 53.5 1.59 44 32.1 0.64 26 309.3 18.40 18 45.72 73 53.9 1.09 43 37.7 0.52 19 260.4 28.26 19 45.76 83 57.9 1.23 53 34.5 0.52 16 260.6 20.26 20 45.92 75 55.8 0.98 48 32.4 0.55 20 292.6 22.55 Ave 44.35 75 55.2 1.21 46 32.9 0.55 20 272.1 22.43 +/- 1.38 6 2.1 0.19 6 1.8 0.07 3 26.7 3.17 Min 41.21 62 51.7 0.94 35 30.7 0.42 16 220.5 17.94 Max 45.92 87 59.7 1.68 59 37.7 0.72 26 309.3 30.15 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 940 upper limits, 1653 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 volume=0.025 rsupport=0.5 tsupport=0.75 qu ality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 413 with multiple volume contributions : 271 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 342 with assignment : 695 with unique assignment : 470 with multiple assignment : 225 with reference assignment : 467 with identical reference assignment : 310 with compatible reference assignment : 140 with incompatible reference assignment : 15 with additional reference assignment : 2 with additional assignment : 230 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 6.0 HN GLY 48 3.9 HN LEU 50 2.9 HN ALA 55 3.0 HN LYS+ 67 3.0 HN GLU- 85 6.6 HN GLN 89 2.9 HN ALA 92 2.6 HN GLU- 93 4.0 HN ARG+ 94 3.0 HN ALA 95 2.7 HN ALA 96 7.0 HN GLY 97 5.0 HN TYR 101 5.0 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 704 with multiple volume contributions : 437 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 511 with assignment : 1291 with unique assignment : 832 with multiple assignment : 459 with reference assignment : 521 with identical reference assignment : 296 with compatible reference assignment : 149 with incompatible reference assignment : 43 with additional reference assignment : 33 with additional assignment : 803 Atoms with eliminated volume contribution > 2.5: HA LEU 82 2.7 HG2 GLU- 93 3.3 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 59 with multiple volume contributions : 57 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 66 with multiple assignment : 55 with reference assignment : 79 with identical reference assignment : 45 with compatible reference assignment : 29 with incompatible reference assignment : 5 with additional reference assignment : 0 with additional assignment : 42 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1330 of 4122 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.36E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2482 of 4122 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 310 of 4122 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.03E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4122 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1295 of 4000 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.72E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 573 upper limits added, 0/10 at lower/upper bound, average 4.34 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 573 upper limits, 824 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.7% 3.00-3.99 A: 168 29.3% 4.00-4.99 A: 324 56.5% 5.00-5.99 A: 77 13.4% 6.00- A: 0 0.0% All: 573 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2397 of 4000 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1001 upper limits added, 9/59 at lower/upper bound, average 4.33 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 1001 upper limits, 1484 assignments. - candid: caltab Distance constraints: -2.99 A: 44 4.4% 3.00-3.99 A: 264 26.4% 4.00-4.99 A: 505 50.4% 5.00-5.99 A: 188 18.8% 6.00- A: 0 0.0% All: 1001 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 308 of 4000 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.39E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 101 upper limits added, 0/1 at lower/upper bound, average 4.51 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 101 upper limits, 181 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.0% 3.00-3.99 A: 14 13.9% 4.00-4.99 A: 61 60.4% 5.00-5.99 A: 23 22.8% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 181 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 573 upper limits, 824 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 1001 upper limits, 1484 assignments. - candid: distance unique 337 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 101 upper limits, 181 assignments. - candid: distance unique 20 duplicate distance constraints deleted. - candid: distance multiple 451 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 867 upper limits, 1405 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.4% 3.00-3.99 A: 182 21.0% 4.00-4.99 A: 467 53.9% 5.00-5.99 A: 206 23.8% 6.00- A: 0 0.0% All: 867 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 867 upper limits, 1405 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 17 s, f = 28.8655. Structure annealed in 17 s, f = 25.2282. Structure annealed in 17 s, f = 20.1433. Structure annealed in 17 s, f = 15.5461. Structure annealed in 17 s, f = 17.3390. Structure annealed in 17 s, f = 20.3991. Structure annealed in 17 s, f = 16.7951. Structure annealed in 16 s, f = 22.8716. Structure annealed in 17 s, f = 16.9987. Structure annealed in 17 s, f = 18.8415. Structure annealed in 17 s, f = 21.8346. Structure annealed in 17 s, f = 16.8387. Structure annealed in 17 s, f = 17.5842. Structure annealed in 16 s, f = 30.0176. Structure annealed in 17 s, f = 22.8644. Structure annealed in 17 s, f = 17.8816. Structure annealed in 17 s, f = 19.7006. Structure annealed in 17 s, f = 20.9590. Structure annealed in 17 s, f = 18.1725. Structure annealed in 17 s, f = 20.3320. Structure annealed in 17 s, f = 24.6650. Structure annealed in 17 s, f = 24.5097. Structure annealed in 17 s, f = 16.8780. Structure annealed in 17 s, f = 17.7117. Structure annealed in 16 s, f = 16.3818. Structure annealed in 17 s, f = 23.2650. Structure annealed in 17 s, f = 16.5155. Structure annealed in 17 s, f = 16.1836. Structure annealed in 17 s, f = 22.0557. Structure annealed in 17 s, f = 23.7645. Structure annealed in 17 s, f = 16.1888. Structure annealed in 17 s, f = 20.7777. Structure annealed in 17 s, f = 21.0604. Structure annealed in 17 s, f = 17.2213. Structure annealed in 17 s, f = 17.2529. Structure annealed in 17 s, f = 19.9551. Structure annealed in 16 s, f = 18.5696. Structure annealed in 17 s, f = 21.6074. Structure annealed in 16 s, f = 23.2775. Structure annealed in 17 s, f = 18.8961. Structure annealed in 17 s, f = 18.7735. Structure annealed in 17 s, f = 17.7293. Structure annealed in 16 s, f = 20.5585. Structure annealed in 16 s, f = 21.5565. Structure annealed in 17 s, f = 15.2197. Structure annealed in 17 s, f = 16.6814. Structure annealed in 17 s, f = 17.8247. Structure annealed in 17 s, f = 18.6637. Structure annealed in 16 s, f = 17.4423. Structure annealed in 17 s, f = 21.5944. Structure annealed in 17 s, f = 17.0584. Structure annealed in 17 s, f = 22.7002. Structure annealed in 17 s, f = 28.3151. Structure annealed in 17 s, f = 18.6270. Structure annealed in 17 s, f = 19.8316. Structure annealed in 17 s, f = 16.1407. Structure annealed in 17 s, f = 15.0066. Structure annealed in 17 s, f = 14.9276. Structure annealed in 17 s, f = 21.8657. Structure annealed in 16 s, f = 25.0423. Structure annealed in 16 s, f = 21.4369. Structure annealed in 17 s, f = 17.7076. Structure annealed in 17 s, f = 30.3639. Structure annealed in 17 s, f = 25.0129. Structure annealed in 16 s, f = 16.8698. Structure annealed in 17 s, f = 18.9968. Structure annealed in 17 s, f = 18.8846. Structure annealed in 17 s, f = 17.2901. Structure annealed in 17 s, f = 22.1951. Structure annealed in 16 s, f = 21.7411. Structure annealed in 17 s, f = 22.3486. Structure annealed in 16 s, f = 24.5758. Structure annealed in 16 s, f = 20.4056. Structure annealed in 16 s, f = 16.4492. Structure annealed in 17 s, f = 20.0782. Structure annealed in 17 s, f = 23.2889. Structure annealed in 17 s, f = 18.5249. Structure annealed in 17 s, f = 17.6688. Structure annealed in 17 s, f = 22.5088. Structure annealed in 17 s, f = 18.2654. Structure annealed in 17 s, f = 29.6173. Structure annealed in 17 s, f = 17.9407. Structure annealed in 17 s, f = 17.4094. Structure annealed in 17 s, f = 21.6828. Structure annealed in 16 s, f = 16.5921. Structure annealed in 16 s, f = 15.9497. Structure annealed in 16 s, f = 23.0786. Structure annealed in 17 s, f = 19.5650. Structure annealed in 17 s, f = 18.3860. Structure annealed in 17 s, f = 16.1170. Structure annealed in 16 s, f = 17.5130. Structure annealed in 17 s, f = 28.7788. Structure annealed in 17 s, f = 19.5470. Structure annealed in 17 s, f = 16.1048. Structure annealed in 17 s, f = 17.6188. Structure annealed in 17 s, f = 18.4250. Structure annealed in 15 s, f = 18.1893. Structure annealed in 15 s, f = 20.5052. Structure annealed in 17 s, f = 16.8560. Structure annealed in 17 s, f = 18.3740. 100 structures finished in 152 s (1 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.93 79 24.2 0.76 19 17.7 0.37 14 171.7 11.69 2 15.00 90 26.1 0.66 17 17.9 0.40 14 172.6 19.59 3 15.22 83 25.7 0.77 21 18.1 0.37 13 153.3 10.58 4 15.55 78 24.0 0.81 21 16.8 0.35 18 187.1 15.22 5 15.95 80 24.2 0.88 20 19.7 0.54 14 194.7 15.20 6 16.10 85 26.1 0.89 19 19.9 0.50 11 132.5 11.39 7 16.12 85 25.3 0.81 16 19.3 0.52 12 164.6 16.79 8 16.12 80 24.3 0.97 21 19.7 0.44 13 145.4 13.01 9 16.18 86 25.6 0.98 21 16.5 0.38 15 166.8 12.93 10 16.19 86 26.1 0.72 22 19.3 0.39 12 149.3 18.81 11 16.38 86 26.7 0.93 17 17.6 0.41 12 156.6 16.29 12 16.45 85 26.8 0.76 22 18.6 0.52 12 155.0 12.11 13 16.52 87 26.5 0.94 18 17.5 0.46 14 152.8 13.90 14 16.59 91 27.3 0.77 14 17.6 0.34 16 175.9 17.11 15 16.68 77 26.2 0.78 23 18.4 0.36 15 171.1 14.14 16 16.80 98 27.7 0.75 17 20.0 0.41 15 179.1 20.21 17 16.84 82 25.9 0.83 22 20.5 0.60 13 152.8 10.42 18 16.86 90 27.0 0.75 19 18.8 0.45 17 172.8 18.98 19 16.87 82 26.2 0.76 22 18.2 0.29 14 182.0 15.21 20 16.88 85 26.9 0.67 16 19.9 0.44 14 179.0 17.99 Ave 16.21 85 25.9 0.81 19 18.6 0.43 14 165.7 15.08 +/- 0.60 5 1.0 0.09 2 1.1 0.08 2 15.3 3.00 Min 14.93 77 24.0 0.66 14 16.5 0.29 11 132.5 10.42 Max 16.88 98 27.7 0.98 23 20.5 0.60 18 194.7 20.21 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 867 upper limits, 1405 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=20 support=0.02..10.0 transposed=1.0 observa ble=1.0 structure=0.4 smooth=1.0 modify volume=0.05 rsupport=0.5 tsupport=0 .75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 457 with multiple volume contributions : 227 eliminated by violation filter : 0 Peaks: selected : 1037 without assignment : 349 with assignment : 688 with unique assignment : 502 with multiple assignment : 186 with reference assignment : 467 with identical reference assignment : 327 with compatible reference assignment : 116 with incompatible reference assignment : 21 with additional reference assignment : 3 with additional assignment : 224 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.9 HA ASN 38 5.9 HN PHE 41 3.6 HN ASP- 42 3.4 HN ASP- 44 2.7 HN GLY 48 3.9 HN ALA 55 4.9 HD22 ASN 65 3.2 HN LYS+ 67 2.9 HN GLU- 85 7.9 HN GLN 89 2.6 HN GLU- 93 3.6 HN ALA 95 2.6 HN ALA 96 7.0 HN GLY 97 4.9 HN TYR 101 5.0 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 797 with multiple volume contributions : 344 eliminated by violation filter : 0 Peaks: selected : 1802 without assignment : 515 with assignment : 1287 with unique assignment : 916 with multiple assignment : 371 with reference assignment : 521 with identical reference assignment : 317 with compatible reference assignment : 127 with incompatible reference assignment : 44 with additional reference assignment : 33 with additional assignment : 799 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.8 HD3 PRO 43 2.6 QG2 VAL 84 3.0 QE TYR 87 2.9 HG2 GLU- 93 3.4 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 68 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 75 with multiple assignment : 46 with reference assignment : 79 with identical reference assignment : 48 with compatible reference assignment : 25 with incompatible reference assignment : 6 with additional reference assignment : 0 with additional assignment : 42 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1261 of 3879 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 8.67E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2331 of 3879 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.36E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 287 of 3879 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.34E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3879 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1238 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 572 upper limits added, 0/35 at lower/upper bound, average 4.58 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 572 upper limits, 766 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 90 15.7% 4.00-4.99 A: 325 56.8% 5.00-5.99 A: 156 27.3% 6.00- A: 0 0.0% All: 572 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 2270 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 1000 upper limits added, 1/197 at lower/upper bound, average 4.73 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 1000 upper limits, 1356 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.7% 3.00-3.99 A: 150 15.0% 4.00-4.99 A: 415 41.5% 5.00-5.99 A: 418 41.8% 6.00- A: 0 0.0% All: 1000 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 285 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.86E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 102 upper limits added, 0/28 at lower/upper bound, average 4.99 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 102 upper limits, 159 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 8 7.8% 4.00-4.99 A: 31 30.4% 5.00-5.99 A: 62 60.8% 6.00- A: 0 0.0% All: 102 100.0% - candid: distance delete 159 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 572 upper limits, 766 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 1000 upper limits, 1356 assignments. - candid: distance unique 376 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 102 upper limits, 159 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 478 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 797 upper limits, 1180 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 75 9.4% 4.00-4.99 A: 317 39.8% 5.00-5.99 A: 399 50.1% 6.00- A: 0 0.0% All: 797 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 797 upper limits, 1180 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 16 s, f = 6.93793. Structure annealed in 16 s, f = 7.04851. Structure annealed in 15 s, f = 6.78723. Structure annealed in 16 s, f = 8.26694. Structure annealed in 16 s, f = 53.5171. Structure annealed in 16 s, f = 52.3865. Structure annealed in 15 s, f = 8.97689. Structure annealed in 15 s, f = 10.8443. Structure annealed in 15 s, f = 5.91562. Structure annealed in 15 s, f = 8.20506. Structure annealed in 16 s, f = 7.62010. Structure annealed in 16 s, f = 31.5961. Structure annealed in 15 s, f = 8.12862. Structure annealed in 16 s, f = 9.32743. Structure annealed in 16 s, f = 5.99995. Structure annealed in 16 s, f = 6.57637. Structure annealed in 15 s, f = 6.54769. Structure annealed in 15 s, f = 7.10486. Structure annealed in 15 s, f = 9.88537. Structure annealed in 15 s, f = 10.3370. Structure annealed in 15 s, f = 5.91620. Structure annealed in 16 s, f = 5.87552. Structure annealed in 16 s, f = 7.20189. Structure annealed in 16 s, f = 6.67302. Structure annealed in 15 s, f = 5.92917. Structure annealed in 15 s, f = 10.1545. Structure annealed in 16 s, f = 8.68152. Structure annealed in 16 s, f = 8.77603. Structure annealed in 15 s, f = 10.4283. Structure annealed in 16 s, f = 8.41518. Structure annealed in 16 s, f = 7.10274. Structure annealed in 15 s, f = 6.19460. Structure annealed in 15 s, f = 5.80680. Structure annealed in 16 s, f = 7.30162. Structure annealed in 15 s, f = 7.85915. Structure annealed in 15 s, f = 5.95571. Structure annealed in 15 s, f = 7.95722. Structure annealed in 16 s, f = 7.51391. Structure annealed in 16 s, f = 34.0882. Structure annealed in 15 s, f = 10.6000. Structure annealed in 16 s, f = 6.72039. Structure annealed in 16 s, f = 7.24151. Structure annealed in 16 s, f = 6.14267. Structure annealed in 16 s, f = 7.36531. Structure annealed in 16 s, f = 6.91961. Structure annealed in 16 s, f = 17.9080. Structure annealed in 16 s, f = 6.15898. Structure annealed in 16 s, f = 12.0410. Structure annealed in 15 s, f = 8.41580. Structure annealed in 16 s, f = 11.6690. Structure annealed in 16 s, f = 8.66730. Structure annealed in 15 s, f = 5.03816. Structure annealed in 16 s, f = 6.92942. Structure annealed in 16 s, f = 8.26815. Structure annealed in 16 s, f = 7.68751. Structure annealed in 15 s, f = 6.62934. Structure annealed in 15 s, f = 7.21892. Structure annealed in 16 s, f = 8.13559. Structure annealed in 16 s, f = 7.77349. Structure annealed in 16 s, f = 6.02427. Structure annealed in 15 s, f = 5.69697. Structure annealed in 16 s, f = 5.14433. Structure annealed in 15 s, f = 6.69541. Structure annealed in 15 s, f = 5.19309. Structure annealed in 16 s, f = 6.37038. Structure annealed in 15 s, f = 8.02084. Structure annealed in 16 s, f = 5.76419. Structure annealed in 16 s, f = 10.4269. Structure annealed in 16 s, f = 7.40614. Structure annealed in 15 s, f = 6.96268. Structure annealed in 15 s, f = 6.08695. Structure annealed in 16 s, f = 7.96374. Structure annealed in 15 s, f = 10.8446. Structure annealed in 15 s, f = 5.30931. Structure annealed in 15 s, f = 8.25944. Structure annealed in 16 s, f = 10.1578. Structure annealed in 15 s, f = 6.64890. Structure annealed in 16 s, f = 7.58104. Structure annealed in 16 s, f = 7.15263. Structure annealed in 15 s, f = 5.66632. Structure annealed in 16 s, f = 5.62669. Structure annealed in 16 s, f = 9.27681. Structure annealed in 16 s, f = 7.59951. Structure annealed in 16 s, f = 11.0146. Structure annealed in 15 s, f = 16.0964. Structure annealed in 15 s, f = 8.29051. Structure annealed in 15 s, f = 5.90203. Structure annealed in 16 s, f = 7.42470. Structure annealed in 16 s, f = 10.1477. Structure annealed in 16 s, f = 6.08596. Structure annealed in 16 s, f = 6.39006. Structure annealed in 16 s, f = 6.97728. Structure annealed in 16 s, f = 8.32300. Structure annealed in 15 s, f = 6.14247. Structure annealed in 15 s, f = 7.26373. Structure annealed in 15 s, f = 6.62061. Structure annealed in 15 s, f = 6.06660. Structure annealed in 14 s, f = 7.72662. Structure annealed in 14 s, f = 7.92191. Structure annealed in 15 s, f = 8.11333. 100 structures finished in 141 s (1 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.04 40 9.6 0.58 7 9.3 0.41 7 100.8 6.79 2 5.14 37 9.3 0.44 5 9.6 0.26 8 126.1 12.42 3 5.19 38 9.8 0.48 5 10.1 0.26 9 118.7 10.85 4 5.31 41 10.0 0.43 3 9.4 0.25 12 141.2 11.20 5 5.63 39 10.9 0.56 4 10.0 0.31 8 109.6 8.11 6 5.67 41 11.0 0.58 5 8.6 0.25 11 127.0 8.99 7 5.70 44 11.2 0.52 4 9.6 0.31 12 126.5 9.37 8 5.76 33 9.8 0.59 10 9.5 0.32 7 106.5 9.48 9 5.81 37 10.4 0.50 7 9.2 0.34 9 113.5 8.22 10 5.88 42 10.9 0.49 6 10.1 0.29 9 107.5 8.76 11 5.90 43 11.2 0.47 5 9.5 0.30 10 138.0 11.43 12 5.92 39 9.7 0.50 8 11.3 0.28 7 119.5 11.41 13 5.92 34 10.0 0.48 6 9.7 0.36 7 107.8 8.51 14 5.93 45 11.1 0.49 5 9.5 0.24 11 131.3 12.10 15 5.96 41 10.8 0.48 8 9.9 0.34 9 121.3 11.17 16 6.00 46 10.6 0.61 5 10.3 0.32 9 120.6 11.45 17 6.02 39 11.5 0.60 8 9.9 0.26 6 107.9 6.68 18 6.07 37 11.0 0.59 7 9.8 0.43 9 105.5 7.80 19 6.09 36 11.1 0.57 6 10.2 0.44 5 104.1 7.97 20 6.09 37 10.8 0.55 9 8.7 0.28 10 112.4 7.39 Ave 5.75 39 10.5 0.53 6 9.7 0.31 9 117.3 9.51 +/- 0.32 3 0.6 0.05 2 0.6 0.06 2 11.3 1.79 Min 5.04 33 9.3 0.43 3 8.6 0.24 5 100.8 6.68 Max 6.09 46 11.5 0.61 10 11.3 0.44 12 141.2 12.42 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 797 upper limits, 1180 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1037 peaks, 467 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 35 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 50 not found in chemical shift list. *** WARNING: Assignment of peak 51 not found in chemical shift list. *** WARNING: Assignment of peak 52 not found in chemical shift list. *** WARNING: Assignment of peak 58 not found in chemical shift list. *** WARNING: Assignment of peak 59 not found in chemical shift list. *** WARNING: Assignment of peak 60 not found in chemical shift list. *** WARNING: Assignment of peak 61 not found in chemical shift list. *** WARNING: Assignment of peak 68 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 68. *** WARNING: Assignment of peak 73 not found in chemical shift list. *** WARNING: Assignment of peak 78 not found in chemical shift list. *** WARNING: Assignment of peak 79 not found in chemical shift list. *** WARNING: Assignment of peak 81 not found in chemical shift list. *** WARNING: Assignment of peak 83 not found in chemical shift list. *** WARNING: Assignment of peak 84 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 100 not found in chemical shift list. *** WARNING: Assignment of peak 101 not found in chemical shift list. *** WARNING: Assignment of peak 106 not found in chemical shift list. *** WARNING: Assignment of peak 107 not found in chemical shift list. *** WARNING: Assignment of peak 109 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 117 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 120 not found in chemical shift list. *** WARNING: Assignment of peak 123 not found in chemical shift list. *** WARNING: Assignment of peak 124 not found in chemical shift list. *** WARNING: Assignment of peak 125 not found in chemical shift list. *** WARNING: Assignment of peak 126 not found in chemical shift list. *** WARNING: Assignment of peak 127 not found in chemical shift list. *** WARNING: Assignment of peak 132 not found in chemical shift list. *** WARNING: Assignment of peak 133 not found in chemical shift list. *** WARNING: Assignment of peak 134 not found in chemical shift list. *** WARNING: Assignment of peak 155 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 176 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 209 not found in chemical shift list. *** WARNING: Assignment of peak 211 not found in chemical shift list. *** WARNING: Assignment of peak 212 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 260 not found in chemical shift list. *** WARNING: Assignment of peak 263 not found in chemical shift list. *** WARNING: Assignment of peak 264 not found in chemical shift list. *** WARNING: Assignment of peak 267 not found in chemical shift list. *** WARNING: Assignment of peak 274 not found in chemical shift list. *** WARNING: Assignment of peak 275 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 278 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 286 not found in chemical shift list. *** WARNING: Assignment of peak 287 not found in chemical shift list. *** WARNING: Assignment of peak 288 not found in chemical shift list. *** WARNING: Assignment of peak 298 not found in chemical shift list. *** WARNING: Assignment of peak 299 not found in chemical shift list. *** WARNING: Assignment of peak 302 not found in chemical shift list. *** WARNING: Assignment of peak 303 not found in chemical shift list. *** WARNING: Assignment of peak 304 not found in chemical shift list. *** WARNING: Assignment of peak 305 not found in chemical shift list. *** WARNING: Assignment of peak 320 not found in chemical shift list. *** WARNING: Assignment of peak 321 not found in chemical shift list. *** WARNING: Assignment of peak 322 not found in chemical shift list. *** WARNING: Assignment of peak 324 not found in chemical shift list. *** WARNING: Assignment of peak 334 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 349 not found in chemical shift list. *** WARNING: Assignment of peak 353 not found in chemical shift list. *** WARNING: Assignment of peak 355 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 364 not found in chemical shift list. *** WARNING: Assignment of peak 372 not found in chemical shift list. *** WARNING: Assignment of peak 380 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 390 not found in chemical shift list. *** WARNING: Assignment of peak 393 not found in chemical shift list. *** WARNING: Assignment of peak 399 not found in chemical shift list. *** WARNING: Assignment of peak 400 not found in chemical shift list. *** WARNING: Assignment of peak 404 not found in chemical shift list. *** WARNING: Assignment of peak 407 not found in chemical shift list. *** WARNING: Assignment of peak 409 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 411 not found in chemical shift list. *** WARNING: Assignment of peak 413 not found in chemical shift list. *** WARNING: Assignment of peak 414 not found in chemical shift list. *** WARNING: Assignment of peak 415 not found in chemical shift list. *** WARNING: Assignment of peak 416 not found in chemical shift list. *** WARNING: Assignment of peak 417 not found in chemical shift list. *** WARNING: Assignment of peak 449 not found in chemical shift list. *** WARNING: Assignment of peak 454 not found in chemical shift list. *** WARNING: Assignment of peak 455 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 475 not found in chemical shift list. *** WARNING: Assignment of peak 476 not found in chemical shift list. *** WARNING: Assignment of peak 477 not found in chemical shift list. *** WARNING: Assignment of peak 490 not found in chemical shift list. *** WARNING: Assignment of peak 493 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 513 not found in chemical shift list. *** WARNING: Assignment of peak 514 not found in chemical shift list. *** WARNING: Assignment of peak 517 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 541 not found in chemical shift list. *** WARNING: Assignment of peak 561 not found in chemical shift list. *** WARNING: Assignment of peak 562 not found in chemical shift list. *** WARNING: Assignment of peak 563 not found in chemical shift list. *** WARNING: Assignment of peak 564 not found in chemical shift list. *** WARNING: Assignment of peak 565 not found in chemical shift list. *** WARNING: Assignment of peak 568 not found in chemical shift list. *** WARNING: Assignment of peak 569 not found in chemical shift list. *** WARNING: Assignment of peak 570 not found in chemical shift list. *** WARNING: Assignment of peak 571 not found in chemical shift list. *** WARNING: Assignment of peak 572 not found in chemical shift list. *** WARNING: Assignment of peak 573 not found in chemical shift list. *** WARNING: Assignment of peak 578 not found in chemical shift list. *** WARNING: Assignment of peak 579 not found in chemical shift list. *** WARNING: Assignment of peak 580 not found in chemical shift list. *** WARNING: Assignment of peak 581 not found in chemical shift list. *** WARNING: Assignment of peak 588 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 591 not found in chemical shift list. *** WARNING: Assignment of peak 592 not found in chemical shift list. *** WARNING: Assignment of peak 593 not found in chemical shift list. *** WARNING: Assignment of peak 595 not found in chemical shift list. *** WARNING: Assignment of peak 597 not found in chemical shift list. *** WARNING: Assignment of peak 600 not found in chemical shift list. *** WARNING: Assignment of peak 603 not found in chemical shift list. *** WARNING: Assignment of peak 607 not found in chemical shift list. *** WARNING: Assignment of peak 613 not found in chemical shift list. *** WARNING: Assignment of peak 614 not found in chemical shift list. *** WARNING: Assignment of peak 615 not found in chemical shift list. *** WARNING: Assignment of peak 618 not found in chemical shift list. *** WARNING: Assignment of peak 619 not found in chemical shift list. *** WARNING: Assignment of peak 620 not found in chemical shift list. *** WARNING: Assignment of peak 621 not found in chemical shift list. *** WARNING: Assignment of peak 622 not found in chemical shift list. *** WARNING: Assignment of peak 623 not found in chemical shift list. *** WARNING: Assignment of peak 624 not found in chemical shift list. *** WARNING: Assignment of peak 627 not found in chemical shift list. *** WARNING: Assignment of peak 629 not found in chemical shift list. *** WARNING: Assignment of peak 635 not found in chemical shift list. *** WARNING: Assignment of peak 637 not found in chemical shift list. *** WARNING: Assignment of peak 638 not found in chemical shift list. *** WARNING: Assignment of peak 641 not found in chemical shift list. *** WARNING: Assignment of peak 643 not found in chemical shift list. *** WARNING: Assignment of peak 644 not found in chemical shift list. *** WARNING: Assignment of peak 648 not found in chemical shift list. *** WARNING: Assignment of peak 649 not found in chemical shift list. *** WARNING: Assignment of peak 650 not found in chemical shift list. *** WARNING: Assignment of peak 652 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 656 not found in chemical shift list. *** WARNING: Assignment of peak 661 not found in chemical shift list. *** WARNING: Assignment of peak 662 not found in chemical shift list. *** WARNING: Assignment of peak 663 not found in chemical shift list. *** WARNING: Assignment of peak 664 not found in chemical shift list. *** WARNING: Assignment of peak 667 not found in chemical shift list. *** WARNING: Assignment of peak 668 not found in chemical shift list. *** WARNING: Assignment of peak 669 not found in chemical shift list. *** WARNING: Assignment of peak 671 not found in chemical shift list. *** WARNING: Assignment of peak 672 not found in chemical shift list. *** WARNING: Assignment of peak 673 not found in chemical shift list. *** WARNING: Assignment of peak 678 not found in chemical shift list. *** WARNING: Assignment of peak 682 not found in chemical shift list. *** WARNING: Assignment of peak 683 not found in chemical shift list. *** WARNING: Assignment of peak 685 not found in chemical shift list. *** WARNING: Assignment of peak 687 not found in chemical shift list. *** WARNING: Assignment of peak 697 not found in chemical shift list. *** WARNING: Assignment of peak 698 not found in chemical shift list. *** WARNING: Assignment of peak 699 not found in chemical shift list. *** WARNING: Assignment of peak 700 not found in chemical shift list. *** WARNING: Assignment of peak 701 not found in chemical shift list. *** WARNING: Assignment of peak 702 not found in chemical shift list. *** WARNING: Assignment of peak 706 not found in chemical shift list. *** WARNING: Assignment of peak 707 not found in chemical shift list. *** WARNING: Assignment of peak 708 not found in chemical shift list. *** WARNING: Assignment of peak 710 not found in chemical shift list. *** WARNING: Assignment of peak 715 not found in chemical shift list. *** WARNING: Assignment of peak 721 not found in chemical shift list. *** WARNING: Assignment of peak 722 not found in chemical shift list. *** WARNING: Assignment of peak 727 not found in chemical shift list. *** WARNING: Assignment of peak 734 not found in chemical shift list. *** WARNING: Assignment of peak 740 not found in chemical shift list. *** WARNING: Assignment of peak 741 not found in chemical shift list. *** WARNING: Assignment of peak 748 not found in chemical shift list. *** WARNING: Assignment of peak 757 not found in chemical shift list. *** WARNING: Assignment of peak 758 not found in chemical shift list. *** WARNING: Assignment of peak 759 not found in chemical shift list. *** WARNING: Assignment of peak 760 not found in chemical shift list. *** WARNING: Assignment of peak 761 not found in chemical shift list. *** WARNING: Assignment of peak 762 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 764 not found in chemical shift list. *** WARNING: Assignment of peak 765 not found in chemical shift list. *** WARNING: Assignment of peak 767 not found in chemical shift list. *** WARNING: Assignment of peak 775 not found in chemical shift list. *** WARNING: Assignment of peak 776 not found in chemical shift list. *** WARNING: Assignment of peak 777 not found in chemical shift list. *** WARNING: Assignment of peak 778 not found in chemical shift list. *** WARNING: Assignment of peak 782 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 784 not found in chemical shift list. *** WARNING: Assignment of peak 785 not found in chemical shift list. *** WARNING: Assignment of peak 791 not found in chemical shift list. *** WARNING: Assignment of peak 792 not found in chemical shift list. *** WARNING: Assignment of peak 793 not found in chemical shift list. *** WARNING: Assignment of peak 794 not found in chemical shift list. *** WARNING: Assignment of peak 797 not found in chemical shift list. *** WARNING: Assignment of peak 798 not found in chemical shift list. *** WARNING: Assignment of peak 799 not found in chemical shift list. *** WARNING: Assignment of peak 800 not found in chemical shift list. *** WARNING: Assignment of peak 801 not found in chemical shift list. *** WARNING: Assignment of peak 802 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 862 not found in chemical shift list. *** WARNING: Assignment of peak 864 not found in chemical shift list. *** WARNING: Assignment of peak 865 not found in chemical shift list. *** WARNING: Assignment of peak 867 not found in chemical shift list. *** WARNING: Assignment of peak 870 not found in chemical shift list. *** WARNING: Assignment of peak 871 not found in chemical shift list. *** WARNING: Assignment of peak 879 not found in chemical shift list. *** WARNING: Assignment of peak 880 not found in chemical shift list. *** WARNING: Assignment of peak 882 not found in chemical shift list. *** WARNING: Assignment of peak 883 not found in chemical shift list. *** WARNING: Assignment of peak 885 not found in chemical shift list. *** WARNING: Assignment of peak 906 not found in chemical shift list. *** WARNING: Assignment of peak 907 not found in chemical shift list. *** WARNING: Assignment of peak 908 not found in chemical shift list. *** WARNING: Assignment of peak 909 not found in chemical shift list. *** WARNING: Assignment of peak 910 not found in chemical shift list. *** WARNING: Assignment of peak 926 not found in chemical shift list. *** WARNING: Assignment of peak 943 not found in chemical shift list. *** WARNING: Assignment of peak 950 not found in chemical shift list. *** WARNING: Assignment of peak 954 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 973 not found in chemical shift list. *** WARNING: Assignment of peak 980 not found in chemical shift list. *** WARNING: Assignment of peak 981 not found in chemical shift list. *** WARNING: Assignment of peak 983 not found in chemical shift list. *** WARNING: Assignment of peak 984 not found in chemical shift list. *** WARNING: Assignment of peak 1005 not found in chemical shift list. *** WARNING: Assignment of peak 1007 not found in chemical shift list. *** WARNING: Assignment of peak 1008 not found in chemical shift list. *** WARNING: Assignment of peak 1010 not found in chemical shift list. *** WARNING: Assignment of peak 1011 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1022 not found in chemical shift list. *** WARNING: Assignment of peak 1023 not found in chemical shift list. *** WARNING: Assignment of peak 1135 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1137. *** WARNING: Assignment of peak 1176 not found in chemical shift list. *** WARNING: Assignment of peak 1177 not found in chemical shift list. *** WARNING: Assignment of peak 1178 not found in chemical shift list. *** WARNING: Assignment of peak 1179 not found in chemical shift list. *** WARNING: Assignment of peak 1180 not found in chemical shift list. *** WARNING: Assignment of peak 1181 not found in chemical shift list. *** WARNING: Assignment of peak 1182 not found in chemical shift list. *** WARNING: Assignment of peak 1183 not found in chemical shift list. *** WARNING: Assignment of peak 1184 not found in chemical shift list. *** WARNING: Assignment of peak 1185 not found in chemical shift list. *** WARNING: Assignment of peak 1186 not found in chemical shift list. *** WARNING: Assignment of peak 1187 not found in chemical shift list. *** WARNING: Assignment of peak 1188 not found in chemical shift list. *** WARNING: Assignment of peak 1243 not found in chemical shift list. *** WARNING: Assignment of peak 1244 not found in chemical shift list. *** WARNING: Assignment of peak 1245 not found in chemical shift list. *** WARNING: Assignment of peak 1246 not found in chemical shift list. *** WARNING: Assignment of peak 1247 not found in chemical shift list. *** WARNING: Assignment of peak 1248 not found in chemical shift list. *** WARNING: Assignment of peak 1249 not found in chemical shift list. *** WARNING: Assignment of peak 1250 not found in chemical shift list. *** WARNING: Assignment of peak 1283 not found in chemical shift list. *** WARNING: Assignment of peak 1284 not found in chemical shift list. *** WARNING: Assignment of peak 1285 not found in chemical shift list. *** WARNING: Assignment of peak 1477 not found in chemical shift list. *** WARNING: Assignment of peak 1534 not found in chemical shift list. *** WARNING: Assignment of peak 1535 not found in chemical shift list. *** WARNING: Assignment of peak 1536 not found in chemical shift list. *** WARNING: Assignment of peak 1537 not found in chemical shift list. *** WARNING: Assignment of peak 1538 not found in chemical shift list. *** WARNING: Assignment of peak 1595 not found in chemical shift list. *** WARNING: Assignment of peak 1596 not found in chemical shift list. *** WARNING: Assignment of peak 1667 not found in chemical shift list. *** WARNING: Assignment of peak 1668 not found in chemical shift list. *** WARNING: Assignment of peak 1669 not found in chemical shift list. *** WARNING: Assignment of peak 1670 not found in chemical shift list. *** WARNING: Assignment of peak 1687 not found in chemical shift list. *** WARNING: Assignment of peak 1688 not found in chemical shift list. *** WARNING: Assignment of peak 1689 not found in chemical shift list. *** WARNING: Assignment of peak 1690 not found in chemical shift list. *** WARNING: Assignment of peak 1691 not found in chemical shift list. *** WARNING: Assignment of peak 1692 not found in chemical shift list. *** WARNING: Assignment of peak 1693 not found in chemical shift list. *** WARNING: Assignment of peak 1694 not found in chemical shift list. *** WARNING: Assignment of peak 1817 not found in chemical shift list. *** WARNING: Assignment of peak 1818 not found in chemical shift list. *** WARNING: Assignment of peak 2254 not found in chemical shift list. *** WARNING: Assignment of peak 2255 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 2257. *** WARNING: Inconsistent heavy atom assignment for peak 2259. *** WARNING: Inconsistent heavy atom assignment for peak 2260. Peak list "c13no.peaks" read, 1802 peaks, 521 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append *** WARNING: Illegal residue number 4. *** WARNING: Illegal residue number 6. *** WARNING: Illegal residue number 7. *** WARNING: Illegal residue number 8. *** WARNING: Illegal residue number 9. *** WARNING: Illegal residue number 10. *** WARNING: Illegal residue number 11. *** WARNING: Illegal residue number 12. *** WARNING: Illegal residue number 13. *** WARNING: Illegal residue number 14. *** WARNING: Illegal residue number 15. *** WARNING: Illegal residue number 17. *** WARNING: Illegal residue number 18. *** WARNING: Illegal residue number 19. *** WARNING: Illegal residue number 20. *** WARNING: Illegal residue number 21. *** WARNING: Illegal residue number 22. *** WARNING: Illegal residue number 23. *** WARNING: Illegal residue number 24. *** WARNING: Illegal residue number 25. *** WARNING: Illegal residue number 26. *** WARNING: Illegal residue number 28. *** WARNING: Illegal residue number 29. *** WARNING: Illegal residue number 30. *** WARNING: Illegal residue number 31. *** WARNING: Illegal residue number 32. *** WARNING: Illegal residue number 34. *** WARNING: Illegal residue number 105. *** WARNING: Illegal residue number 106. *** WARNING: Illegal residue number 107. *** WARNING: Illegal residue number 108. *** WARNING: Illegal residue number 109. *** WARNING: Illegal residue number 111. *** WARNING: Illegal residue number 112. *** WARNING: Illegal residue number 113. *** WARNING: Illegal residue number 114. *** WARNING: Illegal residue number 115. *** WARNING: Illegal residue number 116. *** WARNING: Illegal residue number 117. *** WARNING: Illegal residue number 119. *** WARNING: Illegal residue number 120. *** WARNING: Illegal residue number 121. *** WARNING: Illegal residue number 122. *** WARNING: Illegal residue number 123. *** WARNING: Illegal residue number 124. Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 79 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3066 peaks set. - candid:loadlists: peaks select none 0 of 3066 peaks, 0 of 3066 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3066 peaks deleted. - candid:loadlists: peaks select "! *, *" 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: assign gamma=0.5 ambiguity=1 support=0.02..10.0 transposed=1.0 observab le=1.0 structure=0.4 smooth=1.0 modify tendency volume=0.33 rsupport=0.5 ts upport=0.75 quality=0.2 Peaks: selected : 1037 with diagonal assignment : 84 without assignment possibility : 269 with one assignment possibility : 30 with multiple assignment possibilities : 654 with given assignment possibilities : 0 with unique volume contribution : 676 with multiple volume contributions : 0 eliminated by violation filter : 8 Peaks: selected : 1037 without assignment : 355 with assignment : 682 with unique assignment : 682 with multiple assignment : 0 with reference assignment : 467 with identical reference assignment : 408 with compatible reference assignment : 0 with incompatible reference assignment : 54 with additional reference assignment : 5 with additional assignment : 220 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.5 HA ASN 38 5.7 HN PHE 41 3.9 HN ASP- 42 2.5 HN GLY 48 4.0 HN ALA 55 4.1 HD22 ASN 65 3.6 HN GLU- 85 5.6 HN GLN 89 2.8 HN GLU- 93 3.0 HN ARG+ 94 2.9 HN ALA 96 5.0 HN GLY 97 2.6 HN TYR 101 4.2 Peaks: selected : 1802 with diagonal assignment : 209 without assignment possibility : 452 with one assignment possibility : 79 with multiple assignment possibilities : 1062 with given assignment possibilities : 0 with unique volume contribution : 1125 with multiple volume contributions : 0 eliminated by violation filter : 16 Peaks: selected : 1802 without assignment : 545 with assignment : 1257 with unique assignment : 1257 with multiple assignment : 0 with reference assignment : 521 with identical reference assignment : 397 with compatible reference assignment : 0 with incompatible reference assignment : 90 with additional reference assignment : 34 with additional assignment : 770 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.3 HB2 PHE 60 2.9 HD3 LYS+ 80 2.6 HG2 GLU- 93 3.5 HA ALA 96 2.6 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 98 with one assignment possibility : 18 with multiple assignment possibilities : 98 with given assignment possibilities : 0 with unique volume contribution : 115 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 119 with multiple assignment : 0 with reference assignment : 79 with identical reference assignment : 67 with compatible reference assignment : 0 with incompatible reference assignment : 11 with additional reference assignment : 1 with additional assignment : 41 Atoms with eliminated volume contribution > 2.5: HE1 HIS 75 2.7 - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1037 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.08E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1802 of 3066 peaks, 1802 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.61E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3066 peaks, 227 of 3066 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 6.44E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3066 peaks deleted. - candid: peaks select ** 3066 of 3066 peaks, 3066 of 3066 assignments selected. - candid: peaks select " ** list=1" 1037 of 3066 peaks, 1037 of 3066 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1037 peaks, 641 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1037 peaks, 467 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 557 upper limits added, 0/51 at lower/upper bound, average 4.65 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 557 upper limits, 557 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 72 12.9% 4.00-4.99 A: 319 57.3% 5.00-5.99 A: 166 29.8% 6.00- A: 0 0.0% All: 557 100.0% - candid: peaks select " ** list=2" 1802 of 3066 peaks, 1802 of 3066 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1802 peaks, 1173 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1802 peaks, 521 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.41E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 964 upper limits added, 1/222 at lower/upper bound, average 4.78 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 964 upper limits, 964 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.5% 3.00-3.99 A: 134 13.9% 4.00-4.99 A: 379 39.3% 5.00-5.99 A: 437 45.3% 6.00- A: 0 0.0% All: 964 100.0% - candid: peaks select " ** list=3" 227 of 3066 peaks, 227 of 3066 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 109 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 3.08E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 96 upper limits added, 0/30 at lower/upper bound, average 5.02 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 96 upper limits, 96 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 9 9.4% 4.00-4.99 A: 25 26.0% 5.00-5.99 A: 62 64.6% 6.00- A: 0 0.0% All: 96 100.0% - candid: distance delete 96 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 557 upper limits, 557 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 964 upper limits, 964 assignments. - candid: distance unique 478 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 96 upper limits, 96 assignments. - candid: distance unique 32 duplicate distance constraints deleted. - candid: distance multiple 411 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 696 upper limits, 696 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.7% 3.00-3.99 A: 64 9.2% 4.00-4.99 A: 270 38.8% 5.00-5.99 A: 357 51.3% 6.00- A: 0 0.0% All: 696 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 696 upper limits, 696 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 71 constraints for 71 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 39283). Structure annealed in 14 s, f = 11.5375. Structure annealed in 14 s, f = 8.18577. Structure annealed in 13 s, f = 6.91895. Structure annealed in 13 s, f = 17.3824. Structure annealed in 14 s, f = 13.4114. Structure annealed in 14 s, f = 12.1900. Structure annealed in 14 s, f = 5.40534. Structure annealed in 13 s, f = 6.91089. Structure annealed in 14 s, f = 6.35577. Structure annealed in 14 s, f = 7.05825. Structure annealed in 14 s, f = 10.0670. Structure annealed in 14 s, f = 7.78673. Structure annealed in 13 s, f = 8.80257. Structure annealed in 14 s, f = 7.00774. Structure annealed in 14 s, f = 6.15225. Structure annealed in 14 s, f = 14.3497. Structure annealed in 14 s, f = 7.85623. Structure annealed in 14 s, f = 7.32292. Structure annealed in 14 s, f = 5.57592. Structure annealed in 14 s, f = 11.4838. Structure annealed in 14 s, f = 7.73624. Structure annealed in 13 s, f = 5.47552. Structure annealed in 14 s, f = 6.07435. Structure annealed in 14 s, f = 7.08311. Structure annealed in 13 s, f = 8.16938. Structure annealed in 13 s, f = 8.57770. Structure annealed in 14 s, f = 5.53951. Structure annealed in 14 s, f = 8.59937. Structure annealed in 14 s, f = 6.84691. Structure annealed in 14 s, f = 7.94827. Structure annealed in 14 s, f = 5.75820. Structure annealed in 13 s, f = 11.2560. Structure annealed in 14 s, f = 7.90915. Structure annealed in 14 s, f = 8.43439. Structure annealed in 13 s, f = 5.49314. Structure annealed in 14 s, f = 10.5989. Structure annealed in 14 s, f = 56.2409. Structure annealed in 14 s, f = 6.83878. Structure annealed in 14 s, f = 7.30955. Structure annealed in 14 s, f = 6.24964. Structure annealed in 14 s, f = 11.8119. Structure annealed in 14 s, f = 6.53932. Structure annealed in 14 s, f = 5.02458. Structure annealed in 14 s, f = 6.94890. Structure annealed in 14 s, f = 7.07636. Structure annealed in 14 s, f = 7.65661. Structure annealed in 14 s, f = 8.73805. Structure annealed in 14 s, f = 12.6361. Structure annealed in 13 s, f = 6.33786. Structure annealed in 13 s, f = 5.79873. Structure annealed in 14 s, f = 6.44610. Structure annealed in 14 s, f = 7.23808. Structure annealed in 14 s, f = 8.38503. Structure annealed in 14 s, f = 5.82051. Structure annealed in 14 s, f = 6.15837. Structure annealed in 14 s, f = 5.52866. Structure annealed in 14 s, f = 5.82240. Structure annealed in 13 s, f = 6.28788. Structure annealed in 14 s, f = 9.44374. Structure annealed in 14 s, f = 6.98178. Structure annealed in 13 s, f = 6.70768. Structure annealed in 14 s, f = 5.52921. Structure annealed in 14 s, f = 9.18880. Structure annealed in 14 s, f = 9.10909. Structure annealed in 13 s, f = 9.58943. Structure annealed in 13 s, f = 5.78392. Structure annealed in 14 s, f = 6.10262. Structure annealed in 14 s, f = 5.99849. Structure annealed in 14 s, f = 7.15653. Structure annealed in 14 s, f = 7.82532. Structure annealed in 14 s, f = 5.31873. Structure annealed in 14 s, f = 8.06474. Structure annealed in 13 s, f = 8.38084. Structure annealed in 13 s, f = 8.72325. Structure annealed in 14 s, f = 6.26151. Structure annealed in 14 s, f = 20.4344. Structure annealed in 14 s, f = 11.3398. Structure annealed in 14 s, f = 9.69428. Structure annealed in 14 s, f = 6.01361. Structure annealed in 14 s, f = 27.8972. Structure annealed in 14 s, f = 18.6958. Structure annealed in 14 s, f = 9.95621. Structure annealed in 14 s, f = 7.36485. Structure annealed in 14 s, f = 7.69972. Structure annealed in 13 s, f = 7.95529. Structure annealed in 14 s, f = 7.82748. Structure annealed in 14 s, f = 17.3180. Structure annealed in 14 s, f = 5.30427. Structure annealed in 14 s, f = 9.86081. Structure annealed in 14 s, f = 12.6610. Structure annealed in 14 s, f = 6.42085. Structure annealed in 14 s, f = 7.33222. Structure annealed in 14 s, f = 6.75678. Structure annealed in 14 s, f = 7.42300. Structure annealed in 14 s, f = 10.8776. Structure annealed in 14 s, f = 5.93696. Structure annealed in 14 s, f = 6.00907. Structure annealed in 14 s, f = 7.04575. Structure annealed in 12 s, f = 15.5300. Structure annealed in 12 s, f = 7.27425. 100 structures finished in 123 s (1 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.02 33 9.7 0.70 0 7.4 0.19 8 128.8 12.58 2 5.30 37 10.3 0.76 0 7.8 0.19 8 123.5 11.50 3 5.32 36 10.8 0.64 1 6.9 0.29 8 121.8 11.60 4 5.41 36 10.3 0.73 2 7.7 0.21 7 119.5 9.94 5 5.48 36 9.7 0.67 2 7.5 0.23 10 141.6 11.83 6 5.49 39 10.5 0.66 1 7.7 0.22 9 121.3 10.55 7 5.53 35 10.6 0.71 2 8.3 0.25 12 135.2 12.76 8 5.53 39 10.6 0.67 4 8.1 0.26 10 125.2 9.23 9 5.54 33 10.2 0.74 3 7.4 0.26 7 119.9 12.18 10 5.58 31 10.6 0.66 1 7.5 0.24 8 122.8 9.24 11 5.76 40 11.1 0.72 2 8.3 0.25 9 123.4 11.62 12 5.78 38 11.4 0.74 0 8.4 0.18 8 116.7 11.09 13 5.80 35 10.9 0.78 4 8.4 0.31 8 110.7 10.01 14 5.82 37 11.1 0.69 2 7.2 0.21 10 120.3 10.42 15 5.82 36 10.9 0.74 2 7.6 0.22 7 113.7 10.12 16 5.94 37 11.5 0.75 3 7.9 0.25 7 114.0 11.11 17 6.00 35 11.3 0.72 6 7.9 0.32 7 109.1 10.42 18 6.01 38 11.6 0.78 1 7.7 0.21 11 127.3 11.90 19 6.01 41 11.0 0.72 3 8.4 0.26 9 124.6 12.77 20 6.07 39 12.0 0.69 2 8.3 0.25 10 126.8 9.36 Ave 5.66 37 10.8 0.71 2 7.8 0.24 9 122.3 11.01 +/- 0.28 2 0.6 0.04 1 0.4 0.04 1 7.6 1.13 Min 5.02 31 9.7 0.64 0 6.9 0.18 7 109.1 9.23 Max 6.07 41 12.0 0.78 6 8.4 0.32 12 141.6 12.77 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 06-Jan-2005 18:41:49