12-Dec-2003 21:08:08 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 "celeg.seq" read, 120 residues. cyana> cyana> cyana> - CANDID: candid peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final calculation= ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no_ed,c13no_ed,c13noar_ed prot=celeg_final ------------------------------------------------------------ Peak list : n15no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks n15no_ed Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HB2 GLU- 8 0.000 0.720 2.900 HB3 GLU- 8 0.000 0.720 2.900 CB THR 10 60.097 64.700 75.700 N GLY 25 131.974 99.100 120.100 CG LYS+ 32 26.711 20.900 26.440 CG2 VAL 38 62.899 15.300 26.200 CD2 LEU 57 63.223 18.400 28.700 CB THR 62 61.893 64.700 75.700 CD2 LEU 68 62.575 18.400 28.700 QD1 LEU 71 1.756 -1.030 1.310 CG1 VAL 73 63.870 15.300 26.200 CB THR 85 63.895 64.700 75.700 CA VAL 97 176.216 52.000 69.900 CA GLU- 98 176.216 50.100 66.700 CA LYS+ 99 176.187 50.900 62.920 QB MET 102 2.632 1.200 2.570 CA VAL 114 176.320 52.000 69.900 17 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN MET 1 8.613 8.575 0.038 1 N PHE 51 127.065 127.151 4.208 51 HN PHE 51 9.779 8.377 1.402 51 3 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 384 2 -0.038 HN MET 1 1349 2 -1.402 HN PHE 51 1350 2 -1.402 HN PHE 51 1351 2 -1.402 HN PHE 51 1352 2 -1.402 HN PHE 51 1353 2 -1.402 HN PHE 51 1354 2 -1.402 HN PHE 51 1355 2 -1.402 HN PHE 51 1356 2 -1.402 HN PHE 51 1357 2 -1.402 HN PHE 51 1358 2 -1.402 HN PHE 51 1359 2 -1.402 HN PHE 51 1360 2 -1.402 HN PHE 51 1361 2 -1.402 HN PHE 51 1362 2 -1.402 HN PHE 51 1363 2 -1.402 HN PHE 51 1501 2 -1.402 HN PHE 51 1501 3 -4.208 N PHE 51 1502 2 -1.402 HN PHE 51 1502 3 -4.208 N PHE 51 1503 2 -1.402 HN PHE 51 1503 3 -4.208 N PHE 51 1504 2 -1.402 HN PHE 51 1504 3 -4.208 N PHE 51 1505 2 -1.402 HN PHE 51 1505 3 -4.208 N PHE 51 1506 2 -1.402 HN PHE 51 1506 3 -4.208 N PHE 51 1507 2 -1.402 HN PHE 51 1507 3 -4.208 N PHE 51 1508 2 -1.402 HN PHE 51 1508 3 -4.208 N PHE 51 1509 2 -1.402 HN PHE 51 1509 3 -4.208 N PHE 51 1510 2 -1.402 HN PHE 51 1510 3 -4.208 N PHE 51 1511 2 -1.402 HN PHE 51 1511 3 -4.208 N PHE 51 1512 2 -1.402 HN PHE 51 1512 3 -4.208 N PHE 51 1514 2 -1.402 HN PHE 51 1514 3 -4.208 N PHE 51 1515 2 -1.402 HN PHE 51 1515 3 -4.208 N PHE 51 1793 2 -1.402 HN PHE 51 1793 3 -4.208 N PHE 51 1794 2 -1.402 HN PHE 51 1794 3 -4.208 N PHE 51 48 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks c13no_ed *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks CB THR 2 69.576 28.278 41.298 6 CG2 THR 2 21.615 63.223 41.608 4 HG3 GLU- 3 2.190 1.891 0.299 7 QG1 VAL 4 0.710 0.632 0.078 11 CG1 VAL 4 21.416 62.899 41.483 10 CG2 VAL 4 20.616 61.605 40.989 10 CB ASP- 6 41.299 40.897 0.402 8 CG LEU 7 26.142 26.660 0.518 5 CD1 LEU 7 24.908 26.337 1.429 14 CD2 LEU 7 19.500 25.042 5.542 15 CG2 ILE 9 17.819 59.340 41.521 11 CD1 ILE 9 12.423 53.839 41.416 11 CB THR 10 60.097 29.896 30.201 3 QG2 THR 10 1.434 1.016 0.418 8 CB THR 11 72.365 30.866 41.499 5 CG2 THR 11 21.216 62.575 41.359 12 CB ALA 13 20.816 62.252 41.436 8 CB THR 14 71.146 29.572 41.574 6 CG2 THR 14 21.732 63.223 41.491 4 CB ASP- 15 41.699 41.220 0.479 5 CB ALA 24 18.918 60.310 41.392 19 CB SER 27 65.401 23.748 41.653 15 CG LEU 28 25.512 27.307 1.795 6 CD1 LEU 28 24.413 25.366 0.953 14 HA ASP- 30 4.438 4.388 0.050 6 CG LEU 31 26.511 27.307 0.796 8 CD1 LEU 31 23.414 26.337 2.923 9 HE2 LYS+ 32 2.633 2.983 0.350 4 HE3 LYS+ 32 2.983 2.633 0.350 4 HD3 LYS+ 33 2.940 1.624 1.316 6 CD1 LEU 35 22.714 26.013 3.299 10 CA VAL 38 64.459 22.777 41.682 8 CG1 VAL 38 21.615 63.223 41.608 7 CB THR 41 69.875 28.602 41.273 10 CG2 THR 41 19.217 60.311 41.094 13 CB THR 42 66.388 29.572 36.816 6 CG2 THR 42 22.515 63.546 41.031 5 CA VAL 43 66.307 25.042 41.265 8 CG1 VAL 43 22.415 63.870 41.455 7 CG2 VAL 43 20.117 61.281 41.164 12 CB SER 45 64.680 23.101 41.579 20 CG2 ILE 48 18.718 59.987 41.269 13 CD1 ILE 48 10.724 52.221 41.497 17 CG LEU 50 27.564 26.337 1.227 17 CD1 LEU 50 26.212 25.690 0.522 7 CD1 LEU 57 21.815 26.337 4.522 14 HB3 LYS+ 58 1.654 1.445 0.209 7 CD2 LEU 61 22.615 63.870 41.255 7 CB THR 62 61.893 29.572 32.321 5 CG2 THR 62 21.915 63.223 41.308 3 CB ALA 65 19.817 60.958 41.141 8 HG2 LYS+ 66 1.420 1.535 0.115 8 CB SER 67 65.979 24.395 41.584 16 CD1 LEU 68 21.515 26.013 4.498 6 CD1 LEU 71 27.111 26.660 0.451 5 CA VAL 73 64.240 22.777 41.463 8 CG2 ILE 79 12.523 59.016 46.493 12 CD1 ILE 79 17.619 53.839 36.220 10 CB ALA 81 22.315 63.546 41.231 3 CB VAL 82 36.203 35.720 0.483 7 CG1 VAL 82 21.316 62.575 41.259 11 CG1 VAL 84 22.215 63.546 41.331 5 CG2 VAL 84 19.517 60.634 41.117 6 CB THR 85 63.895 28.278 35.617 3 CG2 THR 85 21.915 63.546 41.631 6 CA VAL 97 176.216 62.575 113.641 2 CG1 VAL 97 21.316 62.575 41.259 3 CB THR 106 71.303 28.278 43.025 2 CG2 THR 106 21.732 63.223 41.491 2 CB SER 113 64.287 63.870 0.417 1 CA VAL 114 176.320 62.899 113.421 2 CB VAL 114 32.706 33.131 0.425 1 CB ALA 116 19.417 60.634 41.217 2 73 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 4 3 41.392 CB ALA 24 6 3 41.392 CB ALA 24 9 3 41.436 CB ALA 13 10 3 41.436 CB ALA 13 18 3 41.217 CB ALA 116 19 3 41.217 CB ALA 116 20 3 41.231 CB ALA 81 21 3 41.231 CB ALA 81 22 3 41.141 CB ALA 65 23 3 41.141 CB ALA 65 31 3 -41.273 CB THR 41 32 3 -41.273 CB THR 41 33 3 -41.273 CB THR 41 55 3 41.497 CD1 ILE 48 56 3 41.497 CD1 ILE 48 57 3 41.497 CD1 ILE 48 59 3 41.497 CD1 ILE 48 60 3 41.497 CD1 ILE 48 61 3 36.220 CD1 ILE 79 62 3 41.416 CD1 ILE 9 64 3 41.416 CD1 ILE 9 65 3 41.416 CD1 ILE 9 66 3 41.416 CD1 ILE 9 67 3 36.220 CD1 ILE 79 68 3 36.220 CD1 ILE 79 69 3 36.220 CD1 ILE 79 70 3 36.220 CD1 ILE 79 71 3 41.416 CD1 ILE 9 110 3 41.269 CG2 ILE 48 111 3 41.269 CG2 ILE 48 112 3 41.269 CG2 ILE 48 113 3 41.269 CG2 ILE 48 114 3 41.269 CG2 ILE 48 115 3 41.269 CG2 ILE 48 116 3 41.521 CG2 ILE 9 117 3 46.493 CG2 ILE 79 118 3 46.493 CG2 ILE 79 181 3 -41.579 CB SER 45 182 3 -41.579 CB SER 45 183 3 -41.579 CB SER 45 184 3 -41.579 CB SER 45 185 3 -41.653 CB SER 27 186 3 -41.653 CB SER 27 187 3 -41.584 CB SER 67 188 3 -41.584 CB SER 67 190 3 -0.417 CB SER 113 266 1 -0.078 QG1 VAL 4 266 2 -0.078 QG1 VAL 4 266 3 41.483 CG1 VAL 4 267 2 -0.078 QG1 VAL 4 267 3 41.483 CG1 VAL 4 268 2 -0.078 QG1 VAL 4 268 3 41.483 CG1 VAL 4 269 2 -0.078 QG1 VAL 4 269 3 41.483 CG1 VAL 4 270 3 40.989 CG2 VAL 4 271 3 40.989 CG2 VAL 4 272 3 40.989 CG2 VAL 4 273 3 40.989 CG2 VAL 4 274 3 -41.682 CA VAL 38 275 3 -41.682 CA VAL 38 276 3 -41.682 CA VAL 38 277 3 -41.682 CA VAL 38 296 3 41.608 CG1 VAL 38 297 3 41.608 CG1 VAL 38 298 3 41.608 CG1 VAL 38 299 3 41.608 CG1 VAL 38 311 3 -41.265 CA VAL 43 312 3 -41.265 CA VAL 43 316 3 41.455 CG1 VAL 43 317 3 41.455 CG1 VAL 43 318 3 41.455 CG1 VAL 43 319 3 41.164 CG2 VAL 43 320 3 41.164 CG2 VAL 43 321 3 41.164 CG2 VAL 43 323 3 41.164 CG2 VAL 43 327 3 -41.463 CA VAL 73 328 3 -41.463 CA VAL 73 329 3 -41.463 CA VAL 73 330 3 -41.463 CA VAL 73 343 3 -0.483 CB VAL 82 344 3 -0.483 CB VAL 82 350 3 41.259 CG1 VAL 82 351 3 41.259 CG1 VAL 82 352 3 41.259 CG1 VAL 82 353 3 41.117 CG2 VAL 84 354 3 41.331 CG1 VAL 84 355 3 41.331 CG1 VAL 84 356 3 41.331 CG1 VAL 84 357 3 41.117 CG2 VAL 84 358 3 41.117 CG2 VAL 84 359 3 -113.641 CA VAL 97 360 3 -113.641 CA VAL 97 362 3 41.259 CG1 VAL 97 363 3 41.259 CG1 VAL 97 364 3 41.259 CG1 VAL 97 365 3 -113.421 CA VAL 114 366 3 -113.421 CA VAL 114 367 3 0.425 CB VAL 114 398 3 5.542 CD2 LEU 7 404 3 41.521 CG2 ILE 9 405 3 41.521 CG2 ILE 9 406 3 41.521 CG2 ILE 9 407 3 41.521 CG2 ILE 9 408 3 41.521 CG2 ILE 9 423 3 0.796 CG LEU 31 424 3 0.796 CG LEU 31 425 3 0.796 CG LEU 31 426 3 0.796 CG LEU 31 427 3 0.796 CG LEU 31 428 3 2.923 CD1 LEU 31 429 3 2.923 CD1 LEU 31 430 3 2.923 CD1 LEU 31 431 3 2.923 CD1 LEU 31 432 3 2.923 CD1 LEU 31 459 3 3.299 CD1 LEU 35 460 3 3.299 CD1 LEU 35 461 3 3.299 CD1 LEU 35 462 3 3.299 CD1 LEU 35 463 3 3.299 CD1 LEU 35 525 3 4.522 CD1 LEU 57 526 3 4.522 CD1 LEU 57 527 3 4.522 CD1 LEU 57 528 3 4.522 CD1 LEU 57 529 3 4.522 CD1 LEU 57 531 3 4.522 CD1 LEU 57 559 3 41.255 CD2 LEU 61 560 3 41.255 CD2 LEU 61 561 3 41.255 CD2 LEU 61 562 3 41.255 CD2 LEU 61 591 3 -0.451 CD1 LEU 71 592 3 -0.451 CD1 LEU 71 593 3 -0.451 CD1 LEU 71 594 3 -0.451 CD1 LEU 71 603 3 4.498 CD1 LEU 68 604 3 4.498 CD1 LEU 68 608 3 4.498 CD1 LEU 68 609 3 4.498 CD1 LEU 68 643 3 0.953 CD1 LEU 28 644 3 0.953 CD1 LEU 28 645 3 0.953 CD1 LEU 28 646 3 0.953 CD1 LEU 28 647 3 0.953 CD1 LEU 28 653 3 1.795 CG LEU 28 654 3 1.795 CG LEU 28 655 3 1.795 CG LEU 28 656 3 0.518 CG LEU 7 657 3 4.498 CD1 LEU 68 658 3 1.429 CD1 LEU 7 659 3 1.429 CD1 LEU 7 660 3 1.429 CD1 LEU 7 661 3 1.429 CD1 LEU 7 662 3 5.542 CD2 LEU 7 663 3 5.542 CD2 LEU 7 664 3 5.542 CD2 LEU 7 665 3 -1.227 CG LEU 50 666 3 -1.227 CG LEU 50 667 3 -1.227 CG LEU 50 668 3 -1.227 CG LEU 50 669 3 -1.227 CG LEU 50 670 3 -0.522 CD1 LEU 50 671 3 -0.522 CD1 LEU 50 672 3 -0.522 CD1 LEU 50 673 3 -0.522 CD1 LEU 50 674 3 -0.522 CD1 LEU 50 862 1 -0.299 HG3 GLU- 3 862 2 -0.299 HG3 GLU- 3 864 2 -0.299 HG3 GLU- 3 865 2 -0.299 HG3 GLU- 3 915 3 -30.201 CB THR 10 916 3 -30.201 CB THR 10 917 3 -41.499 CB THR 11 918 3 -41.499 CB THR 11 919 3 -41.499 CB THR 11 923 3 41.359 CG2 THR 11 924 3 41.359 CG2 THR 11 925 1 -0.418 QG2 THR 10 925 2 -0.418 QG2 THR 10 929 3 -41.574 CB THR 14 930 3 -41.574 CB THR 14 931 3 -41.574 CB THR 14 932 3 41.491 CG2 THR 14 933 3 41.491 CG2 THR 14 937 3 -36.816 CB THR 42 938 3 -36.816 CB THR 42 939 3 -36.816 CB THR 42 940 3 41.031 CG2 THR 42 941 3 41.031 CG2 THR 42 945 3 -32.321 CB THR 62 946 3 -32.321 CB THR 62 947 3 -32.321 CB THR 62 948 3 41.308 CG2 THR 62 949 3 41.308 CG2 THR 62 950 3 41.308 CG2 THR 62 954 3 -35.617 CB THR 85 955 3 -35.617 CB THR 85 956 3 41.631 CG2 THR 85 957 3 41.631 CG2 THR 85 958 3 -41.298 CB THR 2 959 3 -41.298 CB THR 2 964 3 -43.025 CB THR 106 966 3 -43.025 CB THR 106 972 3 41.491 CG2 THR 106 976 3 41.491 CG2 THR 106 977 3 41.608 CG2 THR 2 978 3 41.608 CG2 THR 2 979 3 41.608 CG2 THR 2 984 1 -0.050 HA ASP- 30 984 2 -0.050 HA ASP- 30 993 3 -0.402 CB ASP- 6 994 3 -0.402 CB ASP- 6 995 3 -0.479 CB ASP- 15 997 2 -0.050 HA ASP- 30 998 2 -0.050 HA ASP- 30 1062 1 -1.316 HD3 LYS+ 33 1062 2 -1.316 HD3 LYS+ 33 1065 1 -0.350 HE3 LYS+ 32 1065 2 -0.350 HE3 LYS+ 32 1066 1 0.350 HE2 LYS+ 32 1066 2 0.350 HE2 LYS+ 32 1074 1 -0.209 HB3 LYS+ 58 1074 2 -0.209 HB3 LYS+ 58 1090 1 0.115 HG2 LYS+ 66 1090 2 0.115 HG2 LYS+ 66 1111 3 4.498 CD1 LEU 68 1116 3 -41.584 CB SER 67 1117 3 -41.584 CB SER 67 1118 3 -41.584 CB SER 67 1119 3 -41.584 CB SER 67 1120 3 -41.584 CB SER 67 1121 3 -41.584 CB SER 67 1122 3 -41.584 CB SER 67 1123 3 -41.584 CB SER 67 1124 3 -41.584 CB SER 67 1125 3 -41.584 CB SER 67 1126 3 -41.584 CB SER 67 1127 3 -41.584 CB SER 67 1128 3 -41.584 CB SER 67 1129 3 -41.584 CB SER 67 1141 3 -35.617 CB THR 85 1142 3 -41.298 CB THR 2 1143 3 -41.298 CB THR 2 1144 3 -41.298 CB THR 2 1145 3 41.608 CG2 THR 2 1147 3 -41.298 CB THR 2 1151 2 -0.299 HG3 GLU- 3 1153 2 -0.299 HG3 GLU- 3 1162 2 -0.299 HG3 GLU- 3 1165 2 -0.078 QG1 VAL 4 1165 3 41.483 CG1 VAL 4 1166 3 40.989 CG2 VAL 4 1167 3 40.989 CG2 VAL 4 1168 3 40.989 CG2 VAL 4 1169 3 40.989 CG2 VAL 4 1170 2 -0.078 QG1 VAL 4 1170 3 41.483 CG1 VAL 4 1175 2 -0.078 QG1 VAL 4 1175 3 41.483 CG1 VAL 4 1176 2 -0.078 QG1 VAL 4 1176 3 41.483 CG1 VAL 4 1178 2 -0.078 QG1 VAL 4 1178 3 41.483 CG1 VAL 4 1179 2 -0.078 QG1 VAL 4 1179 3 41.483 CG1 VAL 4 1180 3 40.989 CG2 VAL 4 1181 3 40.989 CG2 VAL 4 1202 3 -0.402 CB ASP- 6 1203 3 -0.402 CB ASP- 6 1204 3 -0.402 CB ASP- 6 1205 3 -0.402 CB ASP- 6 1207 3 -0.402 CB ASP- 6 1208 3 -0.402 CB ASP- 6 1209 3 0.518 CG LEU 7 1210 3 0.518 CG LEU 7 1211 3 1.429 CD1 LEU 7 1212 3 1.429 CD1 LEU 7 1213 3 5.542 CD2 LEU 7 1214 3 5.542 CD2 LEU 7 1215 3 5.542 CD2 LEU 7 1216 3 5.542 CD2 LEU 7 1217 3 1.429 CD1 LEU 7 1218 3 1.429 CD1 LEU 7 1219 3 5.542 CD2 LEU 7 1220 3 0.518 CG LEU 7 1225 3 0.518 CG LEU 7 1232 3 5.542 CD2 LEU 7 1233 3 5.542 CD2 LEU 7 1234 3 5.542 CD2 LEU 7 1235 3 5.542 CD2 LEU 7 1236 3 5.542 CD2 LEU 7 1237 3 5.542 CD2 LEU 7 1238 3 1.429 CD1 LEU 7 1240 3 1.429 CD1 LEU 7 1241 3 1.429 CD1 LEU 7 1242 3 1.429 CD1 LEU 7 1243 3 1.429 CD1 LEU 7 1244 3 1.429 CD1 LEU 7 1246 3 41.521 CG2 ILE 9 1247 3 41.521 CG2 ILE 9 1257 3 41.521 CG2 ILE 9 1258 3 41.521 CG2 ILE 9 1259 3 41.521 CG2 ILE 9 1264 3 41.416 CD1 ILE 9 1265 3 41.416 CD1 ILE 9 1266 3 41.416 CD1 ILE 9 1267 3 41.416 CD1 ILE 9 1268 3 41.416 CD1 ILE 9 1269 3 41.416 CD1 ILE 9 1272 2 -0.418 QG2 THR 10 1273 2 -0.418 QG2 THR 10 1274 3 -30.201 CB THR 10 1275 2 -0.418 QG2 THR 10 1276 3 -41.499 CB THR 11 1277 3 41.359 CG2 THR 11 1278 3 41.359 CG2 THR 11 1279 3 41.359 CG2 THR 11 1280 3 41.359 CG2 THR 11 1281 3 41.359 CG2 THR 11 1282 2 -0.418 QG2 THR 10 1283 2 -0.418 QG2 THR 10 1284 2 -0.418 QG2 THR 10 1288 3 -41.499 CB THR 11 1289 3 41.359 CG2 THR 11 1290 3 41.359 CG2 THR 11 1291 3 41.359 CG2 THR 11 1292 3 41.359 CG2 THR 11 1293 3 41.359 CG2 THR 11 1306 3 41.436 CB ALA 13 1307 3 41.436 CB ALA 13 1308 3 41.436 CB ALA 13 1309 3 41.436 CB ALA 13 1311 3 41.436 CB ALA 13 1312 3 41.436 CB ALA 13 1318 3 -41.574 CB THR 14 1319 3 -41.574 CB THR 14 1320 3 -41.574 CB THR 14 1321 3 41.491 CG2 THR 14 1322 3 41.491 CG2 THR 14 1323 3 -0.479 CB ASP- 15 1325 3 -0.479 CB ASP- 15 1326 3 -0.479 CB ASP- 15 1327 3 -0.479 CB ASP- 15 1518 3 41.392 CB ALA 24 1519 3 41.392 CB ALA 24 1520 3 41.392 CB ALA 24 1521 3 41.392 CB ALA 24 1522 3 41.392 CB ALA 24 1523 3 41.392 CB ALA 24 1524 3 41.392 CB ALA 24 1525 3 41.392 CB ALA 24 1526 3 41.392 CB ALA 24 1537 3 41.392 CB ALA 24 1538 3 41.392 CB ALA 24 1539 3 41.392 CB ALA 24 1540 3 41.392 CB ALA 24 1541 3 41.392 CB ALA 24 1542 3 41.392 CB ALA 24 1543 3 41.392 CB ALA 24 1544 3 41.392 CB ALA 24 1591 3 -41.653 CB SER 27 1592 3 -41.653 CB SER 27 1593 3 -41.653 CB SER 27 1594 3 -41.653 CB SER 27 1595 3 -41.653 CB SER 27 1596 3 -41.653 CB SER 27 1597 3 -41.653 CB SER 27 1598 3 -41.653 CB SER 27 1599 3 -41.653 CB SER 27 1600 3 -41.653 CB SER 27 1601 3 -41.653 CB SER 27 1602 3 -41.653 CB SER 27 1603 3 -41.653 CB SER 27 1607 3 1.795 CG LEU 28 1608 3 0.953 CD1 LEU 28 1622 3 1.795 CG LEU 28 1623 3 1.795 CG LEU 28 1624 3 0.953 CD1 LEU 28 1625 3 0.953 CD1 LEU 28 1626 3 0.953 CD1 LEU 28 1627 3 0.953 CD1 LEU 28 1628 3 0.953 CD1 LEU 28 1629 3 0.953 CD1 LEU 28 1630 3 0.953 CD1 LEU 28 1631 3 0.953 CD1 LEU 28 1647 2 -0.050 HA ASP- 30 1648 2 -0.050 HA ASP- 30 1657 3 0.796 CG LEU 31 1658 3 0.796 CG LEU 31 1659 3 2.923 CD1 LEU 31 1660 3 2.923 CD1 LEU 31 1661 3 2.923 CD1 LEU 31 1670 3 2.923 CD1 LEU 31 1671 3 0.796 CG LEU 31 1687 2 -0.350 HE3 LYS+ 32 1688 2 0.350 HE2 LYS+ 32 1705 2 0.350 HE2 LYS+ 32 1706 2 -0.350 HE3 LYS+ 32 1730 2 -1.316 HD3 LYS+ 33 1731 2 -1.316 HD3 LYS+ 33 1732 2 -1.316 HD3 LYS+ 33 1733 2 -1.316 HD3 LYS+ 33 1784 3 3.299 CD1 LEU 35 1785 3 3.299 CD1 LEU 35 1788 3 3.299 CD1 LEU 35 1789 3 3.299 CD1 LEU 35 1800 3 3.299 CD1 LEU 35 1853 3 -41.682 CA VAL 38 1856 3 -41.682 CA VAL 38 1857 3 -41.682 CA VAL 38 1858 3 -41.682 CA VAL 38 1865 3 41.608 CG1 VAL 38 1866 3 41.608 CG1 VAL 38 1867 3 41.608 CG1 VAL 38 1891 3 -41.273 CB THR 41 1892 3 -41.273 CB THR 41 1893 3 -41.273 CB THR 41 1894 3 -41.273 CB THR 41 1895 3 -41.273 CB THR 41 1896 3 -41.273 CB THR 41 1897 3 -41.273 CB THR 41 1909 3 -36.816 CB THR 42 1910 3 -36.816 CB THR 42 1911 3 41.031 CG2 THR 42 1912 3 41.031 CG2 THR 42 1913 3 41.031 CG2 THR 42 1915 3 41.094 CG2 THR 41 1917 3 41.094 CG2 THR 41 1918 3 41.094 CG2 THR 41 1919 3 41.094 CG2 THR 41 1920 3 41.094 CG2 THR 41 1921 3 41.094 CG2 THR 41 1922 3 41.094 CG2 THR 41 1923 3 41.094 CG2 THR 41 1924 3 41.094 CG2 THR 41 1925 3 41.094 CG2 THR 41 1926 3 41.094 CG2 THR 41 1927 3 41.094 CG2 THR 41 1928 3 41.094 CG2 THR 41 1929 3 -36.816 CB THR 42 1930 3 -41.265 CA VAL 43 1931 3 -41.265 CA VAL 43 1932 3 -41.265 CA VAL 43 1935 3 41.164 CG2 VAL 43 1936 3 41.164 CG2 VAL 43 1937 3 41.164 CG2 VAL 43 1938 3 41.164 CG2 VAL 43 1939 3 41.455 CG1 VAL 43 1940 3 -41.265 CA VAL 43 1941 3 -41.265 CA VAL 43 1942 3 -41.265 CA VAL 43 1945 3 41.455 CG1 VAL 43 1946 3 41.455 CG1 VAL 43 1947 3 41.164 CG2 VAL 43 1948 3 41.164 CG2 VAL 43 1949 3 41.455 CG1 VAL 43 1950 3 41.164 CG2 VAL 43 1951 3 41.164 CG2 VAL 43 1968 3 -41.579 CB SER 45 1969 3 -41.579 CB SER 45 1970 3 -41.579 CB SER 45 1971 3 -41.579 CB SER 45 1972 3 -41.579 CB SER 45 1973 3 -41.579 CB SER 45 1974 3 -41.579 CB SER 45 1975 3 -41.579 CB SER 45 1977 3 -41.579 CB SER 45 1978 3 -41.579 CB SER 45 1979 3 -41.579 CB SER 45 1980 3 -41.579 CB SER 45 1981 3 -41.579 CB SER 45 1982 3 -41.579 CB SER 45 1983 3 -41.579 CB SER 45 1984 3 -41.579 CB SER 45 2062 3 41.497 CD1 ILE 48 2063 3 41.497 CD1 ILE 48 2064 3 41.497 CD1 ILE 48 2065 3 41.497 CD1 ILE 48 2066 3 41.497 CD1 ILE 48 2067 3 41.497 CD1 ILE 48 2068 3 41.497 CD1 ILE 48 2075 3 41.269 CG2 ILE 48 2076 3 41.269 CG2 ILE 48 2079 3 41.269 CG2 ILE 48 2080 3 41.497 CD1 ILE 48 2081 3 41.497 CD1 ILE 48 2082 3 41.497 CD1 ILE 48 2083 3 41.497 CD1 ILE 48 2084 3 41.497 CD1 ILE 48 2087 3 41.269 CG2 ILE 48 2088 3 41.269 CG2 ILE 48 2089 3 41.269 CG2 ILE 48 2090 3 41.269 CG2 ILE 48 2122 3 -1.227 CG LEU 50 2123 3 -1.227 CG LEU 50 2124 3 -1.227 CG LEU 50 2125 3 -1.227 CG LEU 50 2126 3 -1.227 CG LEU 50 2127 3 -1.227 CG LEU 50 2130 3 -0.522 CD1 LEU 50 2133 3 -1.227 CG LEU 50 2134 3 -1.227 CG LEU 50 2135 3 -1.227 CG LEU 50 2136 3 -1.227 CG LEU 50 2137 3 -1.227 CG LEU 50 2138 3 -1.227 CG LEU 50 2140 3 -0.522 CD1 LEU 50 2213 3 4.522 CD1 LEU 57 2214 3 4.522 CD1 LEU 57 2215 3 4.522 CD1 LEU 57 2216 3 4.522 CD1 LEU 57 2217 3 4.522 CD1 LEU 57 2218 3 4.522 CD1 LEU 57 2219 3 4.522 CD1 LEU 57 2220 3 4.522 CD1 LEU 57 2242 2 -0.209 HB3 LYS+ 58 2243 2 -0.209 HB3 LYS+ 58 2246 2 -0.209 HB3 LYS+ 58 2281 2 -0.209 HB3 LYS+ 58 2282 2 -0.209 HB3 LYS+ 58 2329 3 41.255 CD2 LEU 61 2330 3 41.255 CD2 LEU 61 2331 3 41.255 CD2 LEU 61 2333 3 -32.321 CB THR 62 2335 3 -32.321 CB THR 62 2361 3 41.141 CB ALA 65 2362 3 41.141 CB ALA 65 2366 3 41.141 CB ALA 65 2367 3 41.141 CB ALA 65 2368 3 41.141 CB ALA 65 2369 3 41.141 CB ALA 65 2376 2 0.115 HG2 LYS+ 66 2377 2 0.115 HG2 LYS+ 66 2378 2 0.115 HG2 LYS+ 66 2379 2 0.115 HG2 LYS+ 66 2380 2 0.115 HG2 LYS+ 66 2391 2 0.115 HG2 LYS+ 66 2443 3 -0.451 CD1 LEU 71 2457 3 -41.463 CA VAL 73 2460 3 -41.463 CA VAL 73 2461 3 -41.463 CA VAL 73 2462 3 -41.463 CA VAL 73 2572 3 46.493 CG2 ILE 79 2574 3 46.493 CG2 ILE 79 2575 3 46.493 CG2 ILE 79 2576 3 46.493 CG2 ILE 79 2577 3 46.493 CG2 ILE 79 2578 3 46.493 CG2 ILE 79 2579 3 46.493 CG2 ILE 79 2586 3 36.220 CD1 ILE 79 2587 3 36.220 CD1 ILE 79 2591 3 46.493 CG2 ILE 79 2592 3 46.493 CG2 ILE 79 2593 3 46.493 CG2 ILE 79 2597 3 36.220 CD1 ILE 79 2598 3 36.220 CD1 ILE 79 2599 3 36.220 CD1 ILE 79 2627 3 -0.483 CB VAL 82 2628 3 -0.483 CB VAL 82 2629 3 -0.483 CB VAL 82 2630 3 41.259 CG1 VAL 82 2631 3 41.259 CG1 VAL 82 2632 3 41.259 CG1 VAL 82 2637 3 41.231 CB ALA 81 2640 3 -0.483 CB VAL 82 2641 3 -0.483 CB VAL 82 2642 3 41.259 CG1 VAL 82 2643 3 41.259 CG1 VAL 82 2644 3 41.259 CG1 VAL 82 2645 3 41.259 CG1 VAL 82 2646 3 41.259 CG1 VAL 82 2663 3 41.331 CG1 VAL 84 2664 3 41.117 CG2 VAL 84 2666 3 41.331 CG1 VAL 84 2667 3 41.117 CG2 VAL 84 2668 3 41.117 CG2 VAL 84 2669 3 41.631 CG2 THR 85 2670 3 41.631 CG2 THR 85 2671 3 41.631 CG2 THR 85 2672 3 41.631 CG2 THR 85 579 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar_ed Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - peakcheck: read peaks c13noar_ed Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 0 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 0 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 5659 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 1.27E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1414 upper limits added, 6/6 at lower/upper bound, average 4.00 A. - candid: write upl n15no_ed-cycle1.upl Distance constraint file "n15no_ed-cycle1.upl" written, 1414 upper limits, 5312 assignments. - candid: caltab Distance constraints: -2.99 A: 122 8.6% 3.00-3.99 A: 586 41.4% 4.00-4.99 A: 582 41.2% 5.00-5.99 A: 124 8.8% 6.00- A: 0 0.0% All: 1414 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 6099 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 9.12E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1662 upper limits added, 27/7 at lower/upper bound, average 3.82 A. - candid: write upl c13no_ed-cycle1.upl Distance constraint file "c13no_ed-cycle1.upl" written, 1662 upper limits, 5145 assignments. - candid: caltab Distance constraints: -2.99 A: 171 10.3% 3.00-3.99 A: 844 50.8% 4.00-4.99 A: 593 35.7% 5.00-5.99 A: 54 3.2% 6.00- A: 0 0.0% All: 1662 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 707 of 12465 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 5.64E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 179 upper limits added, 11/0 at lower/upper bound, average 3.59 A. - candid: write upl c13noar_ed-cycle1.upl Distance constraint file "c13noar_ed-cycle1.upl" written, 179 upper limits, 662 assignments. - candid: caltab Distance constraints: -2.99 A: 26 14.5% 3.00-3.99 A: 111 62.0% 4.00-4.99 A: 41 22.9% 5.00-5.99 A: 1 0.6% 6.00- A: 0 0.0% All: 179 100.0% - candid: distance delete 662 distance constraints deleted. - candid: read upl n15no_ed-cycle1.upl append Distance constraint file "n15no_ed-cycle1.upl" read, 1414 upper limits, 5312 assignments. - candid: read upl c13no_ed-cycle1.upl append Distance constraint file "c13no_ed-cycle1.upl" read, 1662 upper limits, 5145 assignments. - candid: distance unique 97 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle1.upl append Distance constraint file "c13noar_ed-cycle1.upl" read, 179 upper limits, 662 assignments. - candid: distance unique 5 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 669 of 3153 distance constraints, 2476 of 10926 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 669 constraints: 1 unchanged, 668 combined, 0 deleted. - candid: distance select "*, *" 3153 of 3153 distance constraints, 13568 of 13568 assignments selected. - candid: distance multiple 737 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 2416 upper limits, 11607 assignments. - candid: caltab Distance constraints: -2.99 A: 180 7.5% 3.00-3.99 A: 1318 54.6% 4.00-4.99 A: 817 33.8% 5.00-5.99 A: 101 4.2% 6.00- A: 0 0.0% All: 2416 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 2416 upper limits, 11607 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 80 s, f = 323.343. Structure annealed in 80 s, f = 280.905. Structure annealed in 80 s, f = 434.936. Structure annealed in 79 s, f = 335.617. Structure annealed in 82 s, f = 601.676. Structure annealed in 81 s, f = 438.254. Structure annealed in 80 s, f = 661.993. Structure annealed in 79 s, f = 336.264. Structure annealed in 82 s, f = 442.180. Structure annealed in 84 s, f = 655.386. Structure annealed in 79 s, f = 385.164. Structure annealed in 80 s, f = 433.251. Structure annealed in 81 s, f = 535.710. Structure annealed in 80 s, f = 347.728. Structure annealed in 81 s, f = 622.648. Structure annealed in 78 s, f = 360.680. Structure annealed in 80 s, f = 374.445. Structure annealed in 79 s, f = 348.024. Structure annealed in 77 s, f = 558.642. Structure annealed in 69 s, f = 353.489. Structure annealed in 74 s, f = 691.199. Structure annealed in 78 s, f = 344.796. Structure annealed in 82 s, f = 767.246. Structure annealed in 80 s, f = 399.841. Structure annealed in 82 s, f = 378.689. Structure annealed in 80 s, f = 568.158. Structure annealed in 80 s, f = 342.813. Structure annealed in 80 s, f = 358.466. Structure annealed in 81 s, f = 461.660. Structure annealed in 79 s, f = 660.341. Structure annealed in 79 s, f = 372.965. Structure annealed in 79 s, f = 373.199. Structure annealed in 81 s, f = 646.796. Structure annealed in 83 s, f = 756.410. Structure annealed in 81 s, f = 389.184. Structure annealed in 81 s, f = 743.731. Structure annealed in 80 s, f = 365.062. Structure annealed in 82 s, f = 744.471. Structure annealed in 85 s, f = 616.439. Structure annealed in 75 s, f = 665.907. Structure annealed in 79 s, f = 767.699. Structure annealed in 82 s, f = 554.635. Structure annealed in 80 s, f = 474.797. Structure annealed in 81 s, f = 523.637. Structure annealed in 80 s, f = 463.879. Structure annealed in 81 s, f = 448.609. Structure annealed in 80 s, f = 342.500. Structure annealed in 80 s, f = 646.404. Structure annealed in 79 s, f = 591.537. Structure annealed in 80 s, f = 472.473. Structure annealed in 82 s, f = 576.663. Structure annealed in 80 s, f = 420.367. Structure annealed in 81 s, f = 345.784. Structure annealed in 80 s, f = 315.860. Structure annealed in 82 s, f = 754.870. Structure annealed in 83 s, f = 731.565. Structure annealed in 81 s, f = 398.342. Structure annealed in 68 s, f = 681.593. Structure annealed in 83 s, f = 362.852. Structure annealed in 61 s, f = 415.234. Structure annealed in 79 s, f = 313.034. Structure annealed in 81 s, f = 754.911. Structure annealed in 81 s, f = 659.791. Structure annealed in 80 s, f = 398.894. Structure annealed in 79 s, f = 377.163. Structure annealed in 81 s, f = 580.785. Structure annealed in 81 s, f = 662.973. Structure annealed in 81 s, f = 736.040. Structure annealed in 80 s, f = 530.419. Structure annealed in 83 s, f = 592.046. Structure annealed in 80 s, f = 652.163. Structure annealed in 81 s, f = 453.488. Structure annealed in 80 s, f = 395.872. Structure annealed in 81 s, f = 388.217. Structure annealed in 80 s, f = 470.877. Structure annealed in 81 s, f = 411.285. Structure annealed in 82 s, f = 462.963. Structure annealed in 83 s, f = 361.871. Structure annealed in 61 s, f = 493.501. Structure annealed in 78 s, f = 361.401. Structure annealed in 78 s, f = 396.066. Structure annealed in 81 s, f = 431.407. Structure annealed in 81 s, f = 766.871. Structure annealed in 80 s, f = 586.753. Structure annealed in 80 s, f = 475.455. Structure annealed in 80 s, f = 388.003. Structure annealed in 80 s, f = 297.775. Structure annealed in 79 s, f = 346.655. Structure annealed in 80 s, f = 443.117. Structure annealed in 81 s, f = 678.107. Structure annealed in 81 s, f = 684.523. Structure annealed in 81 s, f = 450.845. Structure annealed in 79 s, f = 363.534. Structure annealed in 79 s, f = 357.506. Structure annealed in 82 s, f = 639.093. Structure annealed in 82 s, f = 342.750. Structure annealed in 81 s, f = 365.601. Structure annealed in 62 s, f = 658.322. Structure annealed in 62 s, f = 557.041. Structure annealed in 62 s, f = 332.730. 100 structures finished in 463 s (4 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 1 280.90 16 253.1 3.01 176 101.1 0.83 53 864.8 44.25 2 297.77 15 265.5 3.98 183 107.3 0.85 57 850.5 36.60 3 313.03 18 276.3 3.56 177 108.7 0.77 47 739.0 42.27 4 315.86 21 272.8 2.71 191 112.6 0.75 54 887.6 45.22 5 323.34 19 271.5 3.06 195 114.4 0.85 52 934.1 55.97 6 332.73 17 281.1 3.24 212 121.8 0.88 50 904.5 60.23 7 335.62 25 281.0 2.36 230 123.6 0.76 48 817.2 52.09 8 336.26 20 274.6 4.18 200 119.3 0.94 49 844.1 58.52 9 342.50 22 287.9 3.60 205 117.1 0.78 48 859.0 55.98 10 342.72 21 284.0 3.12 226 117.7 1.00 54 944.5 40.17 11 342.81 24 290.9 3.98 191 110.1 0.91 44 627.0 37.06 12 344.80 21 282.5 3.66 207 114.2 0.71 54 1002.9 48.67 13 345.78 27 269.9 3.68 203 118.9 0.87 49 933.3 70.55 14 346.66 20 286.6 3.18 219 118.7 0.90 40 768.5 42.06 15 347.73 18 292.2 2.86 236 136.1 0.84 59 1014.6 32.65 16 348.02 19 285.0 2.76 270 138.2 0.86 56 1020.2 42.94 17 353.49 24 279.1 2.63 218 133.6 0.92 54 946.0 54.14 18 357.51 21 285.2 3.17 232 129.0 0.94 52 941.4 47.90 19 358.47 23 287.8 2.94 215 119.6 0.87 51 1013.1 52.66 20 360.68 17 278.4 3.49 195 111.5 0.79 54 1138.7 90.94 Ave 336.33 20 279.3 3.26 209 118.7 0.85 51 902.6 50.54 +/- 20.23 3 9.2 0.48 22 9.5 0.07 4 111.6 12.94 Min 280.90 15 253.1 2.36 176 101.1 0.71 40 627.0 32.65 Max 360.68 27 292.2 4.18 270 138.2 1.00 59 1138.7 90.94 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2416 upper limits, 11607 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 570 with multiple volume contributions : 969 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 211 with assignment : 1528 with unique assignment : 646 with multiple assignment : 882 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1528 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.0 QG2 THR 10 6.5 HD21 ASN 12 3.0 HD22 ASN 12 4.0 HN THR 14 6.9 HN PHE 16 2.9 HN TYR 22 2.9 HN SER 27 4.0 HN ASP- 30 3.8 HN LYS+ 34 3.0 HN LEU 37 2.6 HN ILE 48 3.0 HA GLN 49 15.0 HA LEU 50 3.0 HN GLY 53 3.7 HN GLN 56 6.0 HN GLY 59 4.0 HN ASP- 63 5.1 HN GLY 72 4.0 HN VAL 97 3.2 HN TYR 107 2.9 HN LYS+ 109 2.6 HN SER 113 3.0 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 754 with multiple volume contributions : 958 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 530 with assignment : 1969 with unique assignment : 976 with multiple assignment : 993 with reference assignment : 372 with identical reference assignment : 215 with compatible reference assignment : 82 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1659 Atoms with eliminated volume contribution > 2.5: QG2 VAL 38 3.0 HG2 ARG+ 47 3.0 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 56 with multiple volume contributions : 134 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 23 with assignment : 197 with unique assignment : 73 with multiple assignment : 124 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 176 Atoms with eliminated volume contribution > 2.5: QD PHE 16 3.0 QD PHE 91 3.0 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 3806 of 8709 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.63E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 4376 of 8709 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 527 of 8709 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.61E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 8709 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 3483 of 8065 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.44E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1372 upper limits added, 3/143 at lower/upper bound, average 4.42 A. - candid: write upl n15no_ed-cycle2.upl Distance constraint file "n15no_ed-cycle2.upl" written, 1372 upper limits, 3094 assignments. - candid: caltab Distance constraints: -2.99 A: 25 1.8% 3.00-3.99 A: 423 30.8% 4.00-4.99 A: 535 39.0% 5.00-5.99 A: 389 28.4% 6.00- A: 0 0.0% All: 1372 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 4092 of 8065 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.61E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1598 upper limits added, 29/7 at lower/upper bound, average 3.78 A. - candid: write upl c13no_ed-cycle2.upl Distance constraint file "c13no_ed-cycle2.upl" written, 1598 upper limits, 3074 assignments. - candid: caltab Distance constraints: -2.99 A: 182 11.4% 3.00-3.99 A: 832 52.1% 4.00-4.99 A: 537 33.6% 5.00-5.99 A: 47 2.9% 6.00- A: 0 0.0% All: 1598 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 490 of 8065 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.73E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 171 upper limits added, 1/1 at lower/upper bound, average 4.30 A. - candid: write upl c13noar_ed-cycle2.upl Distance constraint file "c13noar_ed-cycle2.upl" written, 171 upper limits, 437 assignments. - candid: caltab Distance constraints: -2.99 A: 11 6.4% 3.00-3.99 A: 37 21.6% 4.00-4.99 A: 95 55.6% 5.00-5.99 A: 28 16.4% 6.00- A: 0 0.0% All: 171 100.0% - candid: distance delete 437 distance constraints deleted. - candid: read upl n15no_ed-cycle2.upl append Distance constraint file "n15no_ed-cycle2.upl" read, 1372 upper limits, 3094 assignments. - candid: read upl c13no_ed-cycle2.upl append Distance constraint file "c13no_ed-cycle2.upl" read, 1598 upper limits, 3074 assignments. - candid: distance unique 289 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle2.upl append Distance constraint file "c13noar_ed-cycle2.upl" read, 171 upper limits, 437 assignments. - candid: distance unique 30 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 517 of 2822 distance constraints, 1192 of 6241 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 517 constraints: 1 unchanged, 516 combined, 0 deleted. - candid: distance select "*, *" 2822 of 2822 distance constraints, 7428 of 7428 assignments selected. - candid: distance multiple 708 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 2114 upper limits, 6148 assignments. - candid: caltab Distance constraints: -2.99 A: 73 3.5% 3.00-3.99 A: 919 43.5% 4.00-4.99 A: 857 40.5% 5.00-5.99 A: 265 12.5% 6.00- A: 0 0.0% All: 2114 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 2114 upper limits, 6148 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 54 s, f = 94.6835. Structure annealed in 54 s, f = 97.2369. Structure annealed in 54 s, f = 114.283. Structure annealed in 54 s, f = 111.563. Structure annealed in 55 s, f = 357.464. Structure annealed in 54 s, f = 105.682. Structure annealed in 54 s, f = 86.9383. Structure annealed in 54 s, f = 113.651. Structure annealed in 55 s, f = 111.982. Structure annealed in 55 s, f = 141.137. Structure annealed in 54 s, f = 146.023. Structure annealed in 55 s, f = 323.621. Structure annealed in 54 s, f = 81.6937. Structure annealed in 54 s, f = 158.092. Structure annealed in 55 s, f = 245.890. Structure annealed in 55 s, f = 199.153. Structure annealed in 54 s, f = 93.3857. Structure annealed in 54 s, f = 175.709. Structure annealed in 44 s, f = 106.714. Structure annealed in 44 s, f = 264.076. Structure annealed in 54 s, f = 124.747. Structure annealed in 54 s, f = 150.748. Structure annealed in 54 s, f = 108.366. Structure annealed in 54 s, f = 95.6809. Structure annealed in 54 s, f = 106.159. Structure annealed in 54 s, f = 120.949. Structure annealed in 53 s, f = 94.4504. Structure annealed in 54 s, f = 113.695. Structure annealed in 54 s, f = 170.208. Structure annealed in 55 s, f = 122.891. Structure annealed in 55 s, f = 109.004. Structure annealed in 54 s, f = 136.156. Structure annealed in 54 s, f = 121.117. Structure annealed in 55 s, f = 324.148. Structure annealed in 54 s, f = 250.326. Structure annealed in 54 s, f = 92.2880. Structure annealed in 55 s, f = 253.249. Structure annealed in 54 s, f = 133.692. Structure annealed in 44 s, f = 324.957. Structure annealed in 43 s, f = 170.810. Structure annealed in 54 s, f = 146.361. Structure annealed in 54 s, f = 151.716. Structure annealed in 54 s, f = 89.0352. Structure annealed in 54 s, f = 107.988. Structure annealed in 54 s, f = 115.420. Structure annealed in 54 s, f = 84.6597. Structure annealed in 54 s, f = 90.1543. Structure annealed in 54 s, f = 179.127. Structure annealed in 54 s, f = 143.929. Structure annealed in 54 s, f = 93.0931. Structure annealed in 56 s, f = 376.947. Structure annealed in 53 s, f = 107.724. Structure annealed in 54 s, f = 128.179. Structure annealed in 56 s, f = 244.738. Structure annealed in 53 s, f = 155.701. Structure annealed in 54 s, f = 95.4007. Structure annealed in 54 s, f = 94.9043. Structure annealed in 55 s, f = 115.540. Structure annealed in 55 s, f = 293.806. Structure annealed in 54 s, f = 125.297. Structure annealed in 55 s, f = 174.407. Structure annealed in 54 s, f = 105.687. Structure annealed in 54 s, f = 154.036. Structure annealed in 54 s, f = 109.245. Structure annealed in 54 s, f = 236.310. Structure annealed in 54 s, f = 161.554. Structure annealed in 53 s, f = 149.287. Structure annealed in 53 s, f = 94.9559. Structure annealed in 54 s, f = 106.978. Structure annealed in 53 s, f = 96.3256. Structure annealed in 53 s, f = 125.493. Structure annealed in 53 s, f = 89.4228. Structure annealed in 55 s, f = 314.048. Structure annealed in 56 s, f = 180.565. Structure annealed in 55 s, f = 105.649. Structure annealed in 54 s, f = 119.665. Structure annealed in 44 s, f = 316.895. Structure annealed in 43 s, f = 123.310. Structure annealed in 55 s, f = 275.719. Structure annealed in 55 s, f = 345.510. Structure annealed in 54 s, f = 91.4581. Structure annealed in 54 s, f = 140.893. Structure annealed in 55 s, f = 242.979. Structure annealed in 54 s, f = 148.660. Structure annealed in 54 s, f = 165.087. Structure annealed in 54 s, f = 127.289. Structure annealed in 53 s, f = 102.219. Structure annealed in 55 s, f = 278.395. Structure annealed in 54 s, f = 127.274. Structure annealed in 53 s, f = 119.293. Structure annealed in 53 s, f = 159.477. Structure annealed in 54 s, f = 124.614. Structure annealed in 53 s, f = 91.1789. Structure annealed in 55 s, f = 139.571. Structure annealed in 55 s, f = 134.052. Structure annealed in 53 s, f = 82.5493. Structure annealed in 44 s, f = 217.964. Structure annealed in 43 s, f = 123.627. Structure annealed in 43 s, f = 147.585. Structure annealed in 43 s, f = 96.0942. 100 structures finished in 356 s (3 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 81.69 16 116.0 1.40 56 44.4 0.59 25 340.5 21.26 2 82.55 18 113.5 1.92 39 38.9 0.51 26 367.2 27.63 3 84.66 14 114.1 1.89 53 46.2 0.55 32 387.6 17.57 4 86.94 16 120.8 1.69 49 47.9 0.48 34 447.3 21.75 5 89.04 23 116.6 2.36 44 40.2 0.49 33 467.9 26.85 6 89.42 17 119.7 1.97 58 46.2 0.48 26 375.1 22.99 7 90.15 15 119.2 2.03 64 48.2 0.51 39 455.8 21.20 8 91.18 14 117.8 2.13 73 52.9 0.49 34 414.4 23.05 9 91.46 23 121.6 1.75 50 42.7 0.74 21 327.4 26.00 10 92.29 17 120.9 2.04 59 46.6 0.47 35 414.7 18.28 11 93.09 15 117.7 2.16 50 48.0 0.49 38 489.2 25.50 12 93.39 17 118.2 2.30 52 47.5 0.73 43 553.0 28.25 13 94.45 18 123.5 1.63 68 54.8 0.55 36 494.5 26.15 14 94.68 19 121.0 2.00 47 44.5 0.55 37 448.2 20.31 15 94.90 17 125.9 1.59 66 50.9 0.48 35 454.0 34.08 16 94.96 19 119.1 1.87 64 51.8 0.47 33 458.4 23.34 17 95.40 19 125.4 1.81 59 49.3 0.51 32 382.3 21.33 18 95.68 15 122.0 2.21 52 48.8 0.58 34 469.9 30.18 19 96.09 19 119.1 1.59 64 54.9 0.48 34 475.2 27.94 20 96.33 21 119.3 1.84 68 48.0 0.51 34 388.8 25.20 Ave 91.42 18 119.6 1.91 57 47.6 0.53 33 430.6 24.44 +/- 4.37 3 3.2 0.25 9 4.1 0.08 5 55.8 4.00 Min 81.69 14 113.5 1.40 39 38.9 0.47 21 327.4 17.57 Max 96.33 23 125.9 2.36 73 54.9 0.74 43 553.0 34.08 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 2114 upper limits, 6148 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 916 with multiple volume contributions : 623 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 209 with assignment : 1530 with unique assignment : 982 with multiple assignment : 548 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1530 Atoms with eliminated volume contribution > 2.5: HN THR 2 4.0 HD21 ASN 12 3.0 HD22 ASN 12 4.0 HN THR 14 5.1 HN PHE 16 2.8 HN TYR 22 3.0 HN SER 27 4.0 HN ASP- 30 3.8 HN LYS+ 34 3.0 HN ILE 48 3.0 HA GLN 49 14.0 HA LEU 50 3.0 HN GLY 53 3.0 HN GLN 56 4.2 HN GLY 59 3.0 HN ASP- 63 5.1 HN GLY 72 4.0 HN ASP- 90 3.0 HN MET 96 3.0 HN VAL 97 3.0 HN SER 113 3.0 HN TRP 117 3.4 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1183 with multiple volume contributions : 529 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 525 with assignment : 1974 with unique assignment : 1398 with multiple assignment : 576 with reference assignment : 372 with identical reference assignment : 216 with compatible reference assignment : 81 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1664 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 2.5 HG2 ARG+ 47 3.0 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 96 with multiple volume contributions : 94 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 25 with assignment : 195 with unique assignment : 111 with multiple assignment : 84 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 174 Atoms with eliminated volume contribution > 2.5: QD PHE 16 3.0 QD PHE 91 4.0 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2568 of 6228 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.90E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3309 of 6228 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.04E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 351 of 6228 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.73E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 6228 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2452 of 5999 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.43E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1349 upper limits added, 3/134 at lower/upper bound, average 4.40 A. - candid: write upl n15no_ed-cycle3.upl Distance constraint file "n15no_ed-cycle3.upl" written, 1349 upper limits, 2040 assignments. - candid: caltab Distance constraints: -2.99 A: 25 1.9% 3.00-3.99 A: 420 31.1% 4.00-4.99 A: 531 39.4% 5.00-5.99 A: 373 27.7% 6.00- A: 0 0.0% All: 1349 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3206 of 5999 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.47E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1585 upper limits added, 29/7 at lower/upper bound, average 3.77 A. - candid: write upl c13no_ed-cycle3.upl Distance constraint file "c13no_ed-cycle3.upl" written, 1585 upper limits, 2175 assignments. - candid: caltab Distance constraints: -2.99 A: 184 11.6% 3.00-3.99 A: 833 52.6% 4.00-4.99 A: 524 33.1% 5.00-5.99 A: 44 2.8% 6.00- A: 0 0.0% All: 1585 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 341 of 5999 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.55E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 167 upper limits added, 2/2 at lower/upper bound, average 4.22 A. - candid: write upl c13noar_ed-cycle3.upl Distance constraint file "c13noar_ed-cycle3.upl" written, 167 upper limits, 284 assignments. - candid: caltab Distance constraints: -2.99 A: 13 7.8% 3.00-3.99 A: 42 25.1% 4.00-4.99 A: 92 55.1% 5.00-5.99 A: 20 12.0% 6.00- A: 0 0.0% All: 167 100.0% - candid: distance delete 284 distance constraints deleted. - candid: read upl n15no_ed-cycle3.upl append Distance constraint file "n15no_ed-cycle3.upl" read, 1349 upper limits, 2040 assignments. - candid: read upl c13no_ed-cycle3.upl append Distance constraint file "c13no_ed-cycle3.upl" read, 1585 upper limits, 2175 assignments. - candid: distance unique 493 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle3.upl append Distance constraint file "c13noar_ed-cycle3.upl" read, 167 upper limits, 284 assignments. - candid: distance unique 46 duplicate distance constraints deleted. - candid: distance multiple 609 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 1953 upper limits, 3138 assignments. - candid: caltab Distance constraints: -2.99 A: 55 2.8% 3.00-3.99 A: 703 36.0% 4.00-4.99 A: 815 41.7% 5.00-5.99 A: 380 19.5% 6.00- A: 0 0.0% All: 1953 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 1953 upper limits, 3138 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 42 s, f = 112.411. Structure annealed in 42 s, f = 149.475. Structure annealed in 42 s, f = 142.845. Structure annealed in 42 s, f = 100.942. Structure annealed in 41 s, f = 97.1736. Structure annealed in 42 s, f = 125.002. Structure annealed in 42 s, f = 102.948. Structure annealed in 42 s, f = 126.832. Structure annealed in 42 s, f = 135.909. Structure annealed in 43 s, f = 159.059. Structure annealed in 42 s, f = 108.008. Structure annealed in 42 s, f = 149.768. Structure annealed in 42 s, f = 105.361. Structure annealed in 41 s, f = 104.975. Structure annealed in 43 s, f = 92.7679. Structure annealed in 42 s, f = 99.4263. Structure annealed in 42 s, f = 100.918. Structure annealed in 42 s, f = 124.289. Structure annealed in 34 s, f = 112.989. Structure annealed in 34 s, f = 143.784. Structure annealed in 41 s, f = 101.021. Structure annealed in 42 s, f = 105.966. Structure annealed in 42 s, f = 100.832. Structure annealed in 42 s, f = 127.045. Structure annealed in 42 s, f = 114.343. Structure annealed in 42 s, f = 107.068. Structure annealed in 41 s, f = 106.969. Structure annealed in 41 s, f = 126.654. Structure annealed in 42 s, f = 99.7402. Structure annealed in 42 s, f = 103.649. Structure annealed in 42 s, f = 110.552. Structure annealed in 42 s, f = 102.440. Structure annealed in 42 s, f = 109.641. Structure annealed in 42 s, f = 110.026. Structure annealed in 42 s, f = 105.908. Structure annealed in 42 s, f = 101.138. Structure annealed in 42 s, f = 103.697. Structure annealed in 43 s, f = 95.2719. Structure annealed in 34 s, f = 111.691. Structure annealed in 34 s, f = 104.043. Structure annealed in 41 s, f = 115.481. Structure annealed in 42 s, f = 151.913. Structure annealed in 42 s, f = 131.425. Structure annealed in 42 s, f = 143.829. Structure annealed in 42 s, f = 104.180. Structure annealed in 42 s, f = 118.501. Structure annealed in 42 s, f = 101.901. Structure annealed in 41 s, f = 109.935. Structure annealed in 42 s, f = 90.4863. Structure annealed in 41 s, f = 107.778. Structure annealed in 41 s, f = 114.068. Structure annealed in 42 s, f = 110.204. Structure annealed in 42 s, f = 102.567. Structure annealed in 43 s, f = 131.698. Structure annealed in 42 s, f = 89.8192. Structure annealed in 43 s, f = 97.6162. Structure annealed in 43 s, f = 92.3215. Structure annealed in 43 s, f = 118.767. Structure annealed in 41 s, f = 95.0109. Structure annealed in 42 s, f = 100.818. Structure annealed in 42 s, f = 144.399. Structure annealed in 42 s, f = 102.165. Structure annealed in 42 s, f = 108.259. Structure annealed in 42 s, f = 120.018. Structure annealed in 42 s, f = 135.151. Structure annealed in 41 s, f = 100.371. Structure annealed in 41 s, f = 100.584. Structure annealed in 41 s, f = 115.940. Structure annealed in 42 s, f = 103.591. Structure annealed in 42 s, f = 101.154. Structure annealed in 42 s, f = 103.143. Structure annealed in 42 s, f = 144.883. Structure annealed in 42 s, f = 148.504. Structure annealed in 42 s, f = 114.953. Structure annealed in 42 s, f = 116.588. Structure annealed in 42 s, f = 150.924. Structure annealed in 34 s, f = 97.1503. Structure annealed in 34 s, f = 118.302. Structure annealed in 42 s, f = 100.947. Structure annealed in 42 s, f = 107.085. Structure annealed in 42 s, f = 127.646. Structure annealed in 42 s, f = 165.187. Structure annealed in 41 s, f = 132.059. Structure annealed in 42 s, f = 101.678. Structure annealed in 42 s, f = 132.261. Structure annealed in 42 s, f = 107.753. Structure annealed in 42 s, f = 98.7215. Structure annealed in 42 s, f = 94.8188. Structure annealed in 42 s, f = 109.751. Structure annealed in 42 s, f = 101.374. Structure annealed in 43 s, f = 184.489. Structure annealed in 42 s, f = 112.923. Structure annealed in 42 s, f = 103.776. Structure annealed in 42 s, f = 142.186. Structure annealed in 42 s, f = 125.880. Structure annealed in 42 s, f = 128.979. Structure annealed in 34 s, f = 103.841. Structure annealed in 34 s, f = 119.435. Structure annealed in 34 s, f = 105.022. Structure annealed in 34 s, f = 102.437. 100 structures finished in 273 s (2 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 89.82 56 121.7 1.50 54 46.1 0.50 33 397.6 24.64 2 90.49 50 121.1 1.78 54 45.6 0.63 27 356.3 22.04 3 92.32 52 121.5 1.87 54 50.8 0.50 27 380.4 22.70 4 92.77 53 127.9 1.93 52 46.1 0.65 35 380.6 25.42 5 94.82 52 119.4 1.75 60 49.4 0.47 23 324.7 23.33 6 95.01 56 125.4 1.55 63 47.6 0.45 29 384.4 24.31 7 95.27 52 125.2 2.02 65 53.9 0.57 24 350.5 20.65 8 97.15 58 127.0 1.76 64 49.3 0.63 30 346.0 19.89 9 97.17 56 124.8 1.91 62 48.1 0.54 21 310.5 23.17 10 97.62 59 128.3 1.61 57 48.3 0.66 26 369.8 27.68 11 98.72 59 130.3 1.58 68 49.8 0.53 24 300.4 27.15 12 99.43 54 128.1 1.81 60 49.5 0.54 31 397.4 28.15 13 99.74 62 127.3 2.19 58 50.8 0.56 23 340.5 25.64 14 100.37 57 127.5 1.62 66 49.0 0.56 26 346.4 21.91 15 100.58 54 127.1 1.81 66 53.3 0.86 32 392.7 23.18 16 100.82 55 127.1 1.73 58 49.6 0.58 30 374.3 33.92 17 100.83 60 128.5 1.78 73 51.2 0.61 33 394.2 23.23 18 100.92 62 130.2 1.66 57 47.0 0.62 22 321.8 28.29 19 100.94 64 130.8 2.10 65 52.8 0.48 23 328.7 24.35 20 100.95 59 131.7 1.55 59 49.6 0.67 24 340.6 25.46 Ave 97.29 57 126.5 1.77 61 49.4 0.58 27 356.9 24.76 +/- 3.61 4 3.3 0.18 5 2.3 0.09 4 29.6 3.11 Min 89.82 50 119.4 1.50 52 45.6 0.45 21 300.4 19.89 Max 100.95 64 131.7 2.19 73 53.9 0.86 35 397.6 33.92 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 1953 upper limits, 3138 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 979 with multiple volume contributions : 560 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 210 with assignment : 1529 with unique assignment : 1037 with multiple assignment : 492 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1529 Atoms with eliminated volume contribution > 2.5: HN THR 2 3.0 HD21 ASN 12 3.0 HD22 ASN 12 4.0 HN THR 14 5.8 HN TYR 22 3.9 HN SER 27 4.0 HN ASP- 30 3.8 HN LYS+ 34 3.0 HN LEU 37 2.5 HN ILE 48 3.0 HA GLN 49 13.0 HA LEU 50 3.0 HN GLY 53 3.0 HN GLN 56 5.5 HN GLY 59 4.0 HB2 LEU 61 2.8 HN ASP- 63 4.9 HN GLY 72 4.0 HN VAL 97 3.0 HN LYS+ 109 2.9 HN SER 113 3.0 HN TRP 117 3.4 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1249 with multiple volume contributions : 463 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 526 with assignment : 1973 with unique assignment : 1459 with multiple assignment : 514 with reference assignment : 372 with identical reference assignment : 216 with compatible reference assignment : 81 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1663 Atoms with eliminated volume contribution > 2.5: QE PHE 16 2.9 HG2 ARG+ 47 4.0 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 114 with multiple volume contributions : 76 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 21 with assignment : 199 with unique assignment : 130 with multiple assignment : 69 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: QD PHE 16 3.0 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2404 of 5900 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.62E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3178 of 5900 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.45E+06 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 318 of 5900 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 5900 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2323 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.15E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1330 upper limits added, 4/88 at lower/upper bound, average 4.32 A. - candid: write upl n15no_ed-cycle4.upl Distance constraint file "n15no_ed-cycle4.upl" written, 1330 upper limits, 1892 assignments. - candid: caltab Distance constraints: -2.99 A: 34 2.6% 3.00-3.99 A: 457 34.4% 4.00-4.99 A: 533 40.1% 5.00-5.99 A: 306 23.0% 6.00- A: 0 0.0% All: 1330 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3097 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.38E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1559 upper limits added, 35/7 at lower/upper bound, average 3.68 A. - candid: write upl c13no_ed-cycle4.upl Distance constraint file "c13no_ed-cycle4.upl" written, 1559 upper limits, 2040 assignments. - candid: caltab Distance constraints: -2.99 A: 229 14.7% 3.00-3.99 A: 846 54.3% 4.00-4.99 A: 458 29.4% 5.00-5.99 A: 26 1.7% 6.00- A: 0 0.0% All: 1559 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 290 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.96E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 163 upper limits added, 6/1 at lower/upper bound, average 3.93 A. - candid: write upl c13noar_ed-cycle4.upl Distance constraint file "c13noar_ed-cycle4.upl" written, 163 upper limits, 229 assignments. - candid: caltab Distance constraints: -2.99 A: 16 9.8% 3.00-3.99 A: 63 38.7% 4.00-4.99 A: 82 50.3% 5.00-5.99 A: 2 1.2% 6.00- A: 0 0.0% All: 163 100.0% - candid: distance delete 229 distance constraints deleted. - candid: read upl n15no_ed-cycle4.upl append Distance constraint file "n15no_ed-cycle4.upl" read, 1330 upper limits, 1892 assignments. - candid: read upl c13no_ed-cycle4.upl append Distance constraint file "c13no_ed-cycle4.upl" read, 1559 upper limits, 2040 assignments. - candid: distance unique 510 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle4.upl append Distance constraint file "c13noar_ed-cycle4.upl" read, 163 upper limits, 229 assignments. - candid: distance unique 50 duplicate distance constraints deleted. - candid: distance multiple 573 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 1919 upper limits, 2838 assignments. - candid: caltab Distance constraints: -2.99 A: 89 4.6% 3.00-3.99 A: 755 39.3% 4.00-4.99 A: 785 40.9% 5.00-5.99 A: 290 15.1% 6.00- A: 0 0.0% All: 1919 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 1919 upper limits, 2838 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 40 s, f = 72.9597. Structure annealed in 40 s, f = 71.8985. Structure annealed in 41 s, f = 64.9748. Structure annealed in 40 s, f = 61.6177. Structure annealed in 39 s, f = 69.3662. Structure annealed in 40 s, f = 68.6836. Structure annealed in 40 s, f = 55.9004. Structure annealed in 39 s, f = 67.7007. Structure annealed in 41 s, f = 67.4451. Structure annealed in 41 s, f = 65.8767. Structure annealed in 40 s, f = 80.7778. Structure annealed in 40 s, f = 52.7803. Structure annealed in 40 s, f = 57.3541. Structure annealed in 40 s, f = 51.9266. Structure annealed in 41 s, f = 99.4704. Structure annealed in 41 s, f = 61.0166. Structure annealed in 40 s, f = 68.4490. Structure annealed in 40 s, f = 54.9110. Structure annealed in 33 s, f = 65.8576. Structure annealed in 33 s, f = 102.265. Structure annealed in 40 s, f = 65.3658. Structure annealed in 40 s, f = 60.7644. Structure annealed in 40 s, f = 67.6352. Structure annealed in 42 s, f = 485.230. Structure annealed in 40 s, f = 67.0367. Structure annealed in 40 s, f = 53.7221. Structure annealed in 40 s, f = 70.1244. Structure annealed in 40 s, f = 57.3976. Structure annealed in 41 s, f = 57.2731. Structure annealed in 40 s, f = 106.646. Structure annealed in 39 s, f = 69.3079. Structure annealed in 40 s, f = 63.5548. Structure annealed in 41 s, f = 56.2402. Structure annealed in 39 s, f = 54.7726. Structure annealed in 41 s, f = 95.0689. Structure annealed in 40 s, f = 63.4049. Structure annealed in 40 s, f = 53.1968. Structure annealed in 40 s, f = 141.878. Structure annealed in 32 s, f = 73.6367. Structure annealed in 32 s, f = 54.1639. Structure annealed in 40 s, f = 56.1213. Structure annealed in 39 s, f = 63.2735. Structure annealed in 40 s, f = 62.4810. Structure annealed in 40 s, f = 105.541. Structure annealed in 40 s, f = 110.677. Structure annealed in 40 s, f = 64.2984. Structure annealed in 40 s, f = 68.0784. Structure annealed in 40 s, f = 63.8561. Structure annealed in 40 s, f = 60.7753. Structure annealed in 40 s, f = 70.7827. Structure annealed in 40 s, f = 56.9011. Structure annealed in 40 s, f = 60.7736. Structure annealed in 40 s, f = 58.6599. Structure annealed in 41 s, f = 64.9024. Structure annealed in 40 s, f = 65.8819. Structure annealed in 40 s, f = 71.7410. Structure annealed in 41 s, f = 64.9346. Structure annealed in 40 s, f = 62.0423. Structure annealed in 40 s, f = 143.552. Structure annealed in 40 s, f = 64.5631. Structure annealed in 40 s, f = 59.1922. Structure annealed in 40 s, f = 58.5627. Structure annealed in 40 s, f = 65.9291. Structure annealed in 40 s, f = 66.5439. Structure annealed in 41 s, f = 115.958. Structure annealed in 40 s, f = 69.3971. Structure annealed in 40 s, f = 61.3504. Structure annealed in 40 s, f = 68.4082. Structure annealed in 39 s, f = 66.9039. Structure annealed in 40 s, f = 94.2135. Structure annealed in 40 s, f = 60.3780. Structure annealed in 41 s, f = 57.0059. Structure annealed in 40 s, f = 64.7667. Structure annealed in 40 s, f = 56.5652. Structure annealed in 40 s, f = 58.4627. Structure annealed in 41 s, f = 52.7935. Structure annealed in 32 s, f = 92.8761. Structure annealed in 32 s, f = 58.9932. Structure annealed in 40 s, f = 62.8263. Structure annealed in 40 s, f = 65.1961. Structure annealed in 40 s, f = 84.4709. Structure annealed in 40 s, f = 85.8503. Structure annealed in 40 s, f = 68.6219. Structure annealed in 40 s, f = 62.5331. Structure annealed in 40 s, f = 55.4827. Structure annealed in 40 s, f = 64.5975. Structure annealed in 40 s, f = 64.2180. Structure annealed in 39 s, f = 59.6480. Structure annealed in 40 s, f = 66.9017. Structure annealed in 40 s, f = 60.2487. Structure annealed in 41 s, f = 60.7589. Structure annealed in 40 s, f = 67.4216. Structure annealed in 40 s, f = 54.6163. Structure annealed in 40 s, f = 60.1723. Structure annealed in 41 s, f = 53.3460. Structure annealed in 41 s, f = 112.811. Structure annealed in 40 s, f = 55.3214. Structure annealed in 40 s, f = 70.7277. Structure annealed in 32 s, f = 78.3618. Structure annealed in 32 s, f = 58.2864. 100 structures finished in 240 s (2 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 51.93 128 96.5 1.49 29 32.9 0.45 22 282.4 20.28 2 52.78 127 95.5 1.07 33 37.7 0.47 20 278.5 17.99 3 52.79 127 98.1 1.49 36 34.7 0.42 16 227.0 19.99 4 53.20 127 96.5 1.20 33 33.4 0.46 20 264.8 14.68 5 53.35 126 94.9 1.42 27 33.3 0.40 20 269.0 19.98 6 53.72 124 96.6 1.01 37 37.3 0.42 20 258.6 16.11 7 54.16 127 98.6 1.37 36 35.5 0.55 17 246.6 19.43 8 54.62 130 98.2 0.96 52 39.4 0.39 17 259.7 16.16 9 54.77 136 98.6 1.16 38 34.6 0.56 16 251.6 18.42 10 54.91 131 96.0 1.11 40 38.1 0.70 15 201.4 18.44 11 55.32 126 98.9 1.47 37 35.5 0.45 20 248.3 16.01 12 55.48 129 98.6 1.10 37 37.1 0.59 17 233.5 18.86 13 55.90 132 97.0 0.93 36 38.8 0.53 23 307.5 23.11 14 56.12 130 100.5 1.04 39 38.3 0.45 18 252.3 15.10 15 56.24 123 97.6 1.35 41 35.3 0.48 14 245.6 18.36 16 56.57 129 97.0 1.42 36 38.6 0.50 20 242.5 18.76 17 56.90 129 100.1 1.02 43 39.8 0.49 21 279.5 15.47 18 57.01 135 99.8 1.20 37 38.4 0.58 20 260.8 13.16 19 57.27 132 99.1 1.38 45 39.4 0.41 18 257.1 15.18 20 57.35 139 102.8 1.34 40 35.3 0.50 17 203.7 11.01 Ave 55.02 129 98.1 1.23 38 36.7 0.49 19 253.5 17.32 +/- 1.62 4 1.9 0.19 5 2.2 0.07 2 24.6 2.75 Min 51.93 123 94.9 0.93 27 32.9 0.39 14 201.4 11.01 Max 57.35 139 102.8 1.49 52 39.8 0.70 23 307.5 23.11 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 1919 upper limits, 2838 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 1063 with multiple volume contributions : 476 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 211 with assignment : 1528 with unique assignment : 1117 with multiple assignment : 411 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1528 Atoms with eliminated volume contribution > 2.5: HN THR 2 2.9 HN THR 11 2.5 HD21 ASN 12 3.0 HD22 ASN 12 3.9 HN THR 14 6.0 HN PHE 16 2.8 HN TYR 22 3.9 HN SER 27 3.9 HN ASP- 30 3.8 HN LYS+ 34 2.9 HN LEU 37 2.5 HN ILE 48 3.0 HA GLN 49 13.0 HA LEU 50 3.0 HN GLY 53 3.0 HN GLN 56 5.0 HN GLY 59 4.0 HN ASP- 63 4.8 HN GLY 72 4.0 HN VAL 97 3.0 HN LYS+ 109 2.9 HN SER 113 3.0 HN TRP 117 3.4 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1304 with multiple volume contributions : 408 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 524 with assignment : 1975 with unique assignment : 1511 with multiple assignment : 464 with reference assignment : 372 with identical reference assignment : 217 with compatible reference assignment : 80 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1665 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 2.8 HG2 ARG+ 47 4.0 QG1 VAL 73 3.0 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 126 with multiple volume contributions : 64 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 20 with assignment : 200 with unique assignment : 140 with multiple assignment : 60 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: QE TYR 5 3.0 QD PHE 16 2.9 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2243 of 5619 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.24E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3081 of 5619 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.30E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 295 of 5619 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.48E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 5619 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2185 of 5481 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.53E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1323 upper limits added, 3/143 at lower/upper bound, average 4.42 A. - candid: write upl n15no_ed-cycle5.upl Distance constraint file "n15no_ed-cycle5.upl" written, 1323 upper limits, 1747 assignments. - candid: caltab Distance constraints: -2.99 A: 23 1.7% 3.00-3.99 A: 400 30.2% 4.00-4.99 A: 525 39.7% 5.00-5.99 A: 375 28.3% 6.00- A: 0 0.0% All: 1323 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 3012 of 5481 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.13E+06 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1548 upper limits added, 26/7 at lower/upper bound, average 3.81 A. - candid: write upl c13no_ed-cycle5.upl Distance constraint file "c13no_ed-cycle5.upl" written, 1548 upper limits, 1944 assignments. - candid: caltab Distance constraints: -2.99 A: 163 10.5% 3.00-3.99 A: 789 51.0% 4.00-4.99 A: 541 34.9% 5.00-5.99 A: 54 3.5% 6.00- A: 0 0.0% All: 1548 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 284 of 5481 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 163 upper limits added, 5/1 at lower/upper bound, average 4.08 A. - candid: write upl c13noar_ed-cycle5.upl Distance constraint file "c13noar_ed-cycle5.upl" written, 163 upper limits, 223 assignments. - candid: caltab Distance constraints: -2.99 A: 14 8.6% 3.00-3.99 A: 53 32.5% 4.00-4.99 A: 91 55.8% 5.00-5.99 A: 5 3.1% 6.00- A: 0 0.0% All: 163 100.0% - candid: distance delete 223 distance constraints deleted. - candid: read upl n15no_ed-cycle5.upl append Distance constraint file "n15no_ed-cycle5.upl" read, 1323 upper limits, 1747 assignments. - candid: read upl c13no_ed-cycle5.upl append Distance constraint file "c13no_ed-cycle5.upl" read, 1548 upper limits, 1944 assignments. - candid: distance unique 530 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle5.upl append Distance constraint file "c13noar_ed-cycle5.upl" read, 163 upper limits, 223 assignments. - candid: distance unique 53 duplicate distance constraints deleted. - candid: distance multiple 613 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 1838 upper limits, 2532 assignments. - candid: caltab Distance constraints: -2.99 A: 43 2.3% 3.00-3.99 A: 652 35.5% 4.00-4.99 A: 774 42.1% 5.00-5.99 A: 369 20.1% 6.00- A: 0 0.0% All: 1838 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 1838 upper limits, 2532 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 38 s, f = 24.2439. Structure annealed in 38 s, f = 36.8375. Structure annealed in 38 s, f = 26.2249. Structure annealed in 38 s, f = 27.1361. Structure annealed in 37 s, f = 30.6714. Structure annealed in 38 s, f = 27.0013. Structure annealed in 38 s, f = 25.5472. Structure annealed in 38 s, f = 26.6378. Structure annealed in 38 s, f = 23.2218. Structure annealed in 39 s, f = 25.4128. Structure annealed in 38 s, f = 21.4602. Structure annealed in 38 s, f = 22.9327. Structure annealed in 38 s, f = 23.1581. Structure annealed in 38 s, f = 25.0062. Structure annealed in 39 s, f = 24.4776. Structure annealed in 38 s, f = 29.0645. Structure annealed in 38 s, f = 39.2244. Structure annealed in 38 s, f = 26.7566. Structure annealed in 31 s, f = 59.7147. Structure annealed in 31 s, f = 21.6873. Structure annealed in 38 s, f = 21.3732. Structure annealed in 38 s, f = 21.9761. Structure annealed in 38 s, f = 18.7092. Structure annealed in 38 s, f = 42.7958. Structure annealed in 38 s, f = 22.8231. Structure annealed in 38 s, f = 38.2845. Structure annealed in 38 s, f = 27.6320. Structure annealed in 38 s, f = 29.2363. Structure annealed in 39 s, f = 23.9999. Structure annealed in 38 s, f = 58.1947. Structure annealed in 38 s, f = 27.8416. Structure annealed in 39 s, f = 37.2819. Structure annealed in 38 s, f = 29.0145. Structure annealed in 38 s, f = 24.5551. Structure annealed in 37 s, f = 32.7237. Structure annealed in 38 s, f = 29.0464. Structure annealed in 39 s, f = 28.6430. Structure annealed in 38 s, f = 20.3873. Structure annealed in 31 s, f = 23.4090. Structure annealed in 31 s, f = 22.6460. Structure annealed in 38 s, f = 26.3977. Structure annealed in 38 s, f = 59.1865. Structure annealed in 38 s, f = 26.6915. Structure annealed in 38 s, f = 25.8258. Structure annealed in 38 s, f = 26.6203. Structure annealed in 38 s, f = 20.8748. Structure annealed in 38 s, f = 25.6171. Structure annealed in 38 s, f = 23.8147. Structure annealed in 38 s, f = 22.8132. Structure annealed in 37 s, f = 27.1090. Structure annealed in 39 s, f = 21.9059. Structure annealed in 38 s, f = 28.8023. Structure annealed in 38 s, f = 21.9646. Structure annealed in 38 s, f = 25.8708. Structure annealed in 39 s, f = 22.5775. Structure annealed in 38 s, f = 31.4710. Structure annealed in 38 s, f = 20.6940. Structure annealed in 39 s, f = 29.2779. Structure annealed in 38 s, f = 73.1716. Structure annealed in 37 s, f = 21.2003. Structure annealed in 38 s, f = 23.3187. Structure annealed in 38 s, f = 52.6218. Structure annealed in 40 s, f = 487.413. Structure annealed in 40 s, f = 513.832. Structure annealed in 38 s, f = 26.9888. Structure annealed in 38 s, f = 27.2674. Structure annealed in 40 s, f = 606.323. Structure annealed in 39 s, f = 78.1694. Structure annealed in 38 s, f = 24.2275. Structure annealed in 38 s, f = 22.5519. Structure annealed in 38 s, f = 24.5641. Structure annealed in 38 s, f = 28.7776. Structure annealed in 39 s, f = 23.0657. Structure annealed in 38 s, f = 44.6902. Structure annealed in 37 s, f = 21.7296. Structure annealed in 39 s, f = 21.0230. Structure annealed in 31 s, f = 25.1145. Structure annealed in 31 s, f = 26.5320. Structure annealed in 38 s, f = 22.8544. Structure annealed in 38 s, f = 30.7369. Structure annealed in 38 s, f = 39.5555. Structure annealed in 38 s, f = 40.8445. Structure annealed in 38 s, f = 18.7634. Structure annealed in 38 s, f = 22.9112. Structure annealed in 38 s, f = 24.9768. Structure annealed in 38 s, f = 22.9279. Structure annealed in 38 s, f = 22.4308. Structure annealed in 39 s, f = 26.6069. Structure annealed in 38 s, f = 34.1117. Structure annealed in 37 s, f = 50.4446. Structure annealed in 38 s, f = 29.2028. Structure annealed in 38 s, f = 24.0311. Structure annealed in 38 s, f = 23.1986. Structure annealed in 38 s, f = 21.2714. Structure annealed in 39 s, f = 46.4580. Structure annealed in 38 s, f = 25.7045. Structure annealed in 38 s, f = 26.4955. Structure annealed in 32 s, f = 25.5413. Structure annealed in 38 s, f = 23.8866. Structure annealed in 31 s, f = 20.9049. 100 structures finished in 228 s (2 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 18.71 174 47.7 0.89 9 19.5 0.31 10 142.3 12.06 2 18.79 178 49.9 0.70 4 17.2 0.29 9 146.3 9.78 3 20.39 177 50.8 0.84 8 18.6 0.30 11 142.4 9.02 4 20.69 170 50.4 0.65 8 20.6 0.36 11 162.2 10.30 5 20.87 166 49.7 0.73 10 18.9 0.39 9 149.7 7.87 6 20.90 165 50.2 0.84 10 18.9 0.33 13 156.9 8.36 7 21.02 183 52.7 0.79 7 19.1 0.35 13 185.5 8.05 8 21.20 175 51.7 0.81 9 20.4 0.29 12 181.4 10.04 9 21.27 183 51.5 0.66 11 21.9 0.38 9 141.4 8.53 10 21.37 172 51.5 0.83 10 18.5 0.38 14 167.1 10.96 11 21.45 175 50.4 0.72 9 20.2 0.33 12 194.7 13.53 12 21.69 173 50.3 0.73 14 20.9 0.34 12 173.4 9.94 13 21.73 178 52.1 0.83 11 20.2 0.35 11 163.1 8.94 14 21.91 179 51.6 0.86 13 19.3 0.36 9 152.4 7.76 15 21.96 184 51.7 0.78 11 19.8 0.44 9 166.3 8.68 16 21.98 189 53.1 0.89 11 20.2 0.37 14 193.2 8.92 17 22.43 192 54.8 0.81 11 21.1 0.30 12 143.8 8.14 18 22.55 183 53.1 0.94 8 19.8 0.36 14 179.8 13.94 19 22.58 179 52.6 0.99 9 19.5 0.37 13 171.7 7.02 20 22.65 185 52.3 1.01 16 20.3 0.34 9 176.3 10.39 Ave 21.31 178 51.4 0.82 10 19.7 0.35 11 164.5 9.61 +/- 1.06 7 1.5 0.10 3 1.0 0.04 2 16.9 1.82 Min 18.71 165 47.7 0.65 4 17.2 0.29 9 141.4 7.02 Max 22.65 192 54.8 1.01 16 21.9 0.44 14 194.7 13.94 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 1838 upper limits, 2532 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 1154 with multiple volume contributions : 385 eliminated by violation filter : 0 Peaks: selected : 1739 without assignment : 210 with assignment : 1529 with unique assignment : 1197 with multiple assignment : 332 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1529 Atoms with eliminated volume contribution > 2.5: HN THR 2 2.8 QG2 THR 10 3.2 HN THR 11 2.6 HD21 ASN 12 3.0 HD22 ASN 12 3.9 HN THR 14 6.0 HN PHE 16 2.8 HN TYR 22 3.9 HN SER 27 3.9 HN ASP- 30 2.7 HN LYS+ 34 2.9 HN ILE 48 3.0 HA GLN 49 13.0 HA LEU 50 3.0 HN GLY 53 3.0 HN GLN 56 5.9 HN GLY 59 3.9 HN ASP- 63 4.7 HN GLY 72 4.0 HN VAL 97 3.0 HN LYS+ 109 2.7 HN SER 113 3.0 HN TRP 117 3.3 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1369 with multiple volume contributions : 343 eliminated by violation filter : 0 Peaks: selected : 2499 without assignment : 525 with assignment : 1974 with unique assignment : 1572 with multiple assignment : 402 with reference assignment : 372 with identical reference assignment : 217 with compatible reference assignment : 80 with incompatible reference assignment : 13 with additional reference assignment : 62 with additional assignment : 1664 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 2.7 HG2 ARG+ 47 3.9 QG1 VAL 73 2.9 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 136 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 220 without assignment : 20 with assignment : 200 with unique assignment : 151 with multiple assignment : 49 with reference assignment : 21 with identical reference assignment : 17 with compatible reference assignment : 4 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 179 Atoms with eliminated volume contribution > 2.5: QE TYR 5 3.0 QD PHE 16 2.9 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2117 of 5382 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 6.95E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 2984 of 5382 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.22E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 281 of 5382 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 7.87E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 5382 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 2072 of 5282 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.45E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1311 upper limits added, 1/241 at lower/upper bound, average 4.60 A. - candid: write upl n15no_ed-cycle6.upl Distance constraint file "n15no_ed-cycle6.upl" written, 1311 upper limits, 1622 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.1% 3.00-3.99 A: 302 23.0% 4.00-4.99 A: 526 40.1% 5.00-5.99 A: 469 35.8% 6.00- A: 0 0.0% All: 1311 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 2936 of 5282 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1559 upper limits added, 20/32 at lower/upper bound, average 4.09 A. - candid: write upl c13no_ed-cycle6.upl Distance constraint file "c13no_ed-cycle6.upl" written, 1559 upper limits, 1879 assignments. - candid: caltab Distance constraints: -2.99 A: 95 6.1% 3.00-3.99 A: 606 38.9% 4.00-4.99 A: 688 44.1% 5.00-5.99 A: 170 10.9% 6.00- A: 0 0.0% All: 1559 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 274 of 5282 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 165 upper limits added, 2/2 at lower/upper bound, average 4.26 A. - candid: write upl c13noar_ed-cycle6.upl Distance constraint file "c13noar_ed-cycle6.upl" written, 165 upper limits, 215 assignments. - candid: caltab Distance constraints: -2.99 A: 12 7.3% 3.00-3.99 A: 39 23.6% 4.00-4.99 A: 89 53.9% 5.00-5.99 A: 25 15.2% 6.00- A: 0 0.0% All: 165 100.0% - candid: distance delete 215 distance constraints deleted. - candid: read upl n15no_ed-cycle6.upl append Distance constraint file "n15no_ed-cycle6.upl" read, 1311 upper limits, 1622 assignments. - candid: read upl c13no_ed-cycle6.upl append Distance constraint file "c13no_ed-cycle6.upl" read, 1559 upper limits, 1879 assignments. - candid: distance unique 589 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle6.upl append Distance constraint file "c13noar_ed-cycle6.upl" read, 165 upper limits, 215 assignments. - candid: distance unique 55 duplicate distance constraints deleted. - candid: distance multiple 664 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 1727 upper limits, 2241 assignments. - candid: caltab Distance constraints: -2.99 A: 11 0.6% 3.00-3.99 A: 437 25.3% 4.00-4.99 A: 741 42.9% 5.00-5.99 A: 538 31.2% 6.00- A: 0 0.0% All: 1727 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 1727 upper limits, 2241 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 36 s, f = 9.39502. Structure annealed in 36 s, f = 13.1735. Structure annealed in 36 s, f = 13.1141. Structure annealed in 36 s, f = 30.3051. Structure annealed in 36 s, f = 28.1238. Structure annealed in 36 s, f = 19.3898. Structure annealed in 36 s, f = 15.7977. Structure annealed in 37 s, f = 17.5201. Structure annealed in 36 s, f = 18.1450. Structure annealed in 36 s, f = 16.4907. Structure annealed in 36 s, f = 10.6452. Structure annealed in 36 s, f = 11.1662. Structure annealed in 37 s, f = 25.2166. Structure annealed in 36 s, f = 20.8357. Structure annealed in 38 s, f = 290.893. Structure annealed in 36 s, f = 21.1951. Structure annealed in 30 s, f = 13.1507. Structure annealed in 30 s, f = 10.2978. Structure annealed in 36 s, f = 10.4547. Structure annealed in 36 s, f = 10.8795. Structure annealed in 36 s, f = 17.8218. Structure annealed in 36 s, f = 15.8819. Structure annealed in 36 s, f = 11.3966. Structure annealed in 36 s, f = 9.39149. Structure annealed in 36 s, f = 11.1885. Structure annealed in 38 s, f = 518.996. Structure annealed in 37 s, f = 13.8896. Structure annealed in 36 s, f = 14.2268. Structure annealed in 36 s, f = 8.68536. Structure annealed in 37 s, f = 9.57069. Structure annealed in 36 s, f = 11.0511. Structure annealed in 36 s, f = 8.36567. Structure annealed in 36 s, f = 28.8595. Structure annealed in 37 s, f = 12.5010. Structure annealed in 36 s, f = 10.8889. Structure annealed in 36 s, f = 16.9018. Structure annealed in 36 s, f = 14.6641. Structure annealed in 36 s, f = 35.3334. Structure annealed in 30 s, f = 40.2563. Structure annealed in 30 s, f = 9.17726. Structure annealed in 36 s, f = 14.9947. Structure annealed in 36 s, f = 10.3720. Structure annealed in 36 s, f = 9.69613. Structure annealed in 36 s, f = 11.2797. Structure annealed in 36 s, f = 7.18244. Structure annealed in 36 s, f = 14.3706. Structure annealed in 35 s, f = 11.8718. Structure annealed in 36 s, f = 10.7249. Structure annealed in 36 s, f = 11.9813. Structure annealed in 36 s, f = 10.3420. Structure annealed in 36 s, f = 9.78275. Structure annealed in 37 s, f = 62.6073. Structure annealed in 36 s, f = 11.9999. Structure annealed in 37 s, f = 16.4282. Structure annealed in 36 s, f = 10.9507. Structure annealed in 36 s, f = 10.9292. Structure annealed in 36 s, f = 10.6799. Structure annealed in 37 s, f = 30.7475. Structure annealed in 35 s, f = 11.8740. Structure annealed in 35 s, f = 16.2747. Structure annealed in 36 s, f = 19.5031. Structure annealed in 37 s, f = 48.8376. Structure annealed in 36 s, f = 21.9802. Structure annealed in 35 s, f = 12.5465. Structure annealed in 35 s, f = 18.6085. Structure annealed in 36 s, f = 21.4535. Structure annealed in 36 s, f = 63.1886. Structure annealed in 37 s, f = 9.23226. Structure annealed in 36 s, f = 60.3869. Structure annealed in 36 s, f = 14.3242. Structure annealed in 37 s, f = 46.5384. Structure annealed in 36 s, f = 8.73137. Structure annealed in 36 s, f = 8.87467. Structure annealed in 36 s, f = 11.6174. Structure annealed in 36 s, f = 10.1013. Structure annealed in 36 s, f = 14.8185. Structure annealed in 29 s, f = 9.86285. Structure annealed in 29 s, f = 9.14214. Structure annealed in 36 s, f = 9.79119. Structure annealed in 36 s, f = 8.94867. Structure annealed in 36 s, f = 8.65391. Structure annealed in 35 s, f = 9.59673. Structure annealed in 36 s, f = 12.4086. Structure annealed in 36 s, f = 12.1106. Structure annealed in 36 s, f = 10.5993. Structure annealed in 36 s, f = 50.2497. Structure annealed in 37 s, f = 18.5534. Structure annealed in 36 s, f = 11.7645. Structure annealed in 36 s, f = 20.1964. Structure annealed in 36 s, f = 14.2965. Structure annealed in 36 s, f = 16.1762. Structure annealed in 36 s, f = 19.6342. Structure annealed in 36 s, f = 10.2508. Structure annealed in 36 s, f = 14.3324. Structure annealed in 36 s, f = 10.1225. Structure annealed in 36 s, f = 12.1767. Structure annealed in 36 s, f = 8.63331. Structure annealed in 30 s, f = 10.5809. Structure annealed in 35 s, f = 12.0534. Structure annealed in 30 s, f = 37.4242. 100 structures finished in 216 s (2 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 7.18 80 22.1 0.87 1 9.4 0.28 2 105.1 8.62 2 8.37 93 24.4 0.87 4 13.0 0.27 1 112.8 5.44 3 8.63 94 24.9 0.88 3 12.6 0.25 2 106.5 6.50 4 8.65 99 25.3 0.94 3 10.9 0.24 4 123.7 7.14 5 8.69 81 24.6 0.95 1 11.4 0.26 3 110.3 8.64 6 8.73 87 24.6 0.86 5 11.5 0.25 3 94.8 7.15 7 8.87 100 26.5 0.91 2 10.8 0.25 2 98.0 9.75 8 8.95 91 25.1 0.97 4 11.2 0.41 2 92.9 7.74 9 9.14 99 26.5 0.81 5 11.9 0.23 4 109.9 5.74 10 9.18 94 25.7 0.90 1 11.9 0.25 7 117.8 5.98 11 9.23 83 24.7 0.86 2 11.6 0.24 6 124.1 6.96 12 9.39 101 27.2 0.88 2 12.1 0.36 5 116.4 8.13 13 9.40 99 26.5 0.93 2 11.3 0.22 6 117.6 8.40 14 9.57 89 25.4 0.99 2 11.3 0.33 4 130.6 7.29 15 9.60 96 26.6 0.89 3 12.3 0.24 6 102.8 6.60 16 9.70 84 24.8 0.87 5 12.4 0.29 3 107.5 7.81 17 9.78 94 26.5 0.92 2 11.8 0.27 7 114.5 7.31 18 9.79 94 25.3 0.91 3 12.2 0.24 3 109.2 8.59 19 9.86 80 25.4 1.02 4 11.9 0.26 5 116.4 7.90 20 10.10 104 27.1 0.95 5 12.6 0.27 4 116.7 6.76 Ave 9.14 92 25.5 0.91 3 11.7 0.27 4 111.4 7.42 +/- 0.65 7 1.2 0.05 1 0.8 0.05 2 9.5 1.07 Min 7.18 80 22.1 0.81 1 9.4 0.22 1 92.9 5.44 Max 10.10 104 27.2 1.02 5 13.0 0.41 7 130.6 9.75 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 celeg.seq Sequence file "celeg.seq" read, 120 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, 1727 upper limits, 2241 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks n15no_ed.peaks Peak list "n15no_ed.peaks" read, 1739 peaks, 0 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13no_ed.peaks append *** WARNING: Inconsistent heavy atom assignment for peak 161. *** WARNING: Inconsistent heavy atom assignment for peak 162. *** WARNING: Inconsistent heavy atom assignment for peak 339. *** WARNING: Inconsistent heavy atom assignment for peak 341. *** WARNING: Inconsistent heavy atom assignment for peak 365. *** WARNING: Inconsistent heavy atom assignment for peak 366. *** WARNING: Inconsistent heavy atom assignment for peak 508. *** WARNING: Inconsistent heavy atom assignment for peak 511. *** WARNING: Inconsistent heavy atom assignment for peak 512. *** WARNING: Inconsistent heavy atom assignment for peak 515. *** WARNING: Inconsistent heavy atom assignment for peak 516. *** WARNING: Inconsistent heavy atom assignment for peak 517. *** WARNING: Inconsistent heavy atom assignment for peak 2203. *** WARNING: Inconsistent heavy atom assignment for peak 2204. *** WARNING: Inconsistent heavy atom assignment for peak 2205. *** WARNING: Inconsistent heavy atom assignment for peak 2206. *** WARNING: Inconsistent heavy atom assignment for peak 2207. *** WARNING: Inconsistent heavy atom assignment for peak 2625. *** WARNING: Inconsistent heavy atom assignment for peak 2626. *** WARNING: Inconsistent heavy atom assignment for peak 2638. *** WARNING: Inconsistent heavy atom assignment for peak 2639. Peak list "c13no_ed.peaks" read, 2499 peaks, 372 assignments. - candid:loadlists: read prot celeg_final.prot unknown=warn append Chemical shift list "celeg_final.prot" read, 1204 chemical shifts. - candid:loadlists: read peaks c13noar_ed.peaks append Peak list "c13noar_ed.peaks" read, 220 peaks, 21 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 4458 peaks set. - candid:loadlists: peaks select none 0 of 4458 peaks, 0 of 4458 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 4458 peaks deleted. - candid:loadlists: peaks select "! *, *" 4458 of 4458 peaks, 4458 of 4458 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 : 1739 with diagonal assignment : 125 without assignment possibility : 75 with one assignment possibility : 124 with multiple assignment possibilities : 1415 with given assignment possibilities : 0 with unique volume contribution : 1524 with multiple volume contributions : 0 eliminated by violation filter : 15 Peaks: selected : 1739 without assignment : 232 with assignment : 1507 with unique assignment : 1507 with multiple assignment : 0 with reference assignment : 0 with identical reference assignment : 0 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 1507 Atoms with eliminated volume contribution > 2.5: HN THR 2 2.8 HD21 ASN 12 2.9 HD22 ASN 12 3.8 HN THR 14 3.2 HN PHE 16 2.8 HN TYR 22 3.7 HN SER 27 4.8 HN ASP- 30 3.1 HN LYS+ 33 2.9 HN LYS+ 34 3.4 HB THR 42 2.8 HN ASP- 44 3.8 HN ILE 48 2.8 HA GLN 49 14.4 HA LEU 50 3.0 HN GLY 53 2.6 HN GLN 56 5.4 HN GLY 59 3.9 HN GLY 72 3.8 HN SER 113 3.0 HN TRP 117 2.8 HN LYS+ 118 3.0 Peaks: selected : 2499 with diagonal assignment : 309 without assignment possibility : 478 with one assignment possibility : 139 with multiple assignment possibilities : 1573 with given assignment possibilities : 0 with unique volume contribution : 1706 with multiple volume contributions : 0 eliminated by violation filter : 6 Peaks: selected : 2499 without assignment : 535 with assignment : 1964 with unique assignment : 1964 with multiple assignment : 0 with reference assignment : 372 with identical reference assignment : 285 with compatible reference assignment : 0 with incompatible reference assignment : 25 with additional reference assignment : 62 with additional assignment : 1654 Atoms with eliminated volume contribution > 2.5: QG2 THR 10 2.9 QE PHE 16 2.6 HG2 ARG+ 47 3.5 Peaks: selected : 220 with diagonal assignment : 22 without assignment possibility : 8 with one assignment possibility : 17 with multiple assignment possibilities : 173 with given assignment possibilities : 0 with unique volume contribution : 189 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 220 without assignment : 21 with assignment : 199 with unique assignment : 199 with multiple assignment : 0 with reference assignment : 21 with identical reference assignment : 21 with compatible reference assignment : 0 with incompatible reference assignment : 0 with additional reference assignment : 0 with additional assignment : 178 Atoms with eliminated volume contribution > 2.5: QE TYR 5 2.9 - candid: peaks select " ** list=1" 1739 of 4458 peaks, 1739 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.24E+07 set for 2190 atoms. - candid: peaks select " ** list=2" 2499 of 4458 peaks, 2499 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.59E+07 set for 2190 atoms. - candid: peaks select " ** list=3" 220 of 4458 peaks, 220 of 4458 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 5.89E+07 set for 2190 atoms. - candid: peaks unassign ** Assignment of 4458 peaks deleted. - candid: peaks select ** 4458 of 4458 peaks, 4458 of 4458 assignments selected. - candid: peaks select " ** list=1" 1739 of 4458 peaks, 1739 of 4458 assignments selected. - candid: write peaks n15no_ed-cycle7.peaks Peak list "n15no_ed-cycle7.peaks" written, 1739 peaks, 1398 assignments. - candid: write peaks n15no_ed-cycle7-ref.peaks reference Peak list "n15no_ed-cycle7-ref.peaks" written, 1739 peaks, 0 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.07E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=1" 1273 upper limits added, 1/286 at lower/upper bound, average 4.68 A. - candid: write upl n15no_ed-cycle7.upl Distance constraint file "n15no_ed-cycle7.upl" written, 1273 upper limits, 1273 assignments. - candid: caltab Distance constraints: -2.99 A: 9 0.7% 3.00-3.99 A: 253 19.9% 4.00-4.99 A: 503 39.5% 5.00-5.99 A: 508 39.9% 6.00- A: 0 0.0% All: 1273 100.0% - candid: peaks select " ** list=2" 2499 of 4458 peaks, 2499 of 4458 assignments selected. - candid: write peaks c13no_ed-cycle7.peaks Peak list "c13no_ed-cycle7.peaks" written, 2499 peaks, 1854 assignments. - candid: write peaks c13no_ed-cycle7-ref.peaks reference Peak list "c13no_ed-cycle7-ref.peaks" written, 2499 peaks, 372 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=2" 1545 upper limits added, 18/42 at lower/upper bound, average 4.14 A. - candid: write upl c13no_ed-cycle7.upl Distance constraint file "c13no_ed-cycle7.upl" written, 1545 upper limits, 1545 assignments. - candid: caltab Distance constraints: -2.99 A: 87 5.6% 3.00-3.99 A: 572 37.0% 4.00-4.99 A: 695 45.0% 5.00-5.99 A: 191 12.4% 6.00- A: 0 0.0% All: 1545 100.0% - candid: peaks select " ** list=3" 220 of 4458 peaks, 220 of 4458 assignments selected. - candid: write peaks c13noar_ed-cycle7.peaks Peak list "c13noar_ed-cycle7.peaks" written, 220 peaks, 184 assignments. - candid: write peaks c13noar_ed-cycle7-ref.peaks reference Peak list "c13noar_ed-cycle7-ref.peaks" written, 220 peaks, 21 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.62E+07 set for 2190 atoms. - candid: peaks calibrate " ** list=3" 162 upper limits added, 2/2 at lower/upper bound, average 4.23 A. - candid: write upl c13noar_ed-cycle7.upl Distance constraint file "c13noar_ed-cycle7.upl" written, 162 upper limits, 162 assignments. - candid: caltab Distance constraints: -2.99 A: 12 7.4% 3.00-3.99 A: 39 24.1% 4.00-4.99 A: 89 54.9% 5.00-5.99 A: 22 13.6% 6.00- A: 0 0.0% All: 162 100.0% - candid: distance delete 162 distance constraints deleted. - candid: read upl n15no_ed-cycle7.upl append Distance constraint file "n15no_ed-cycle7.upl" read, 1273 upper limits, 1273 assignments. - candid: read upl c13no_ed-cycle7.upl append Distance constraint file "c13no_ed-cycle7.upl" read, 1545 upper limits, 1545 assignments. - candid: distance unique 756 duplicate distance constraints deleted. - candid: read upl c13noar_ed-cycle7.upl append Distance constraint file "c13noar_ed-cycle7.upl" read, 162 upper limits, 162 assignments. - candid: distance unique 70 duplicate distance constraints deleted. - candid: distance multiple 574 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 1580 upper limits, 1580 assignments. - candid: caltab Distance constraints: -2.99 A: 11 0.7% 3.00-3.99 A: 368 23.3% 4.00-4.99 A: 666 42.2% 5.00-5.99 A: 535 33.9% 6.00- A: 0 0.0% All: 1580 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 celeg.seq Sequence file "celeg.seq" read, 120 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 1580 upper limits, 1580 assignments. - CANDID:ANNEAL: read aco celeg.aco *** WARNING: Wrong name "HIST" for residue HIS 80. Angle constraint file "celeg.aco" read, 132 constraints for 132 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 5671). Structure annealed in 33 s, f = 23.0053. Structure annealed in 34 s, f = 42.9313. Structure annealed in 33 s, f = 22.1276. Structure annealed in 33 s, f = 6.73902. Structure annealed in 33 s, f = 80.7292. Structure annealed in 33 s, f = 66.3366. Structure annealed in 33 s, f = 7.10616. Structure annealed in 33 s, f = 10.1233. Structure annealed in 33 s, f = 7.88951. Structure annealed in 36 s, f = 445.907. Structure annealed in 33 s, f = 20.4031. Structure annealed in 33 s, f = 7.27434. Structure annealed in 33 s, f = 8.69802. Structure annealed in 33 s, f = 10.6971. Structure annealed in 34 s, f = 12.7346. Structure annealed in 33 s, f = 12.6729. Structure annealed in 33 s, f = 8.16568. Structure annealed in 33 s, f = 75.3829. Structure annealed in 27 s, f = 70.2661. Structure annealed in 27 s, f = 33.2759. Structure annealed in 33 s, f = 19.6495. Structure annealed in 33 s, f = 10.9833. Structure annealed in 33 s, f = 9.33433. Structure annealed in 34 s, f = 10.3927. Structure annealed in 33 s, f = 18.7111. Structure annealed in 33 s, f = 8.71721. Structure annealed in 34 s, f = 7.36940. Structure annealed in 34 s, f = 41.0294. Structure annealed in 34 s, f = 7.20170. Structure annealed in 33 s, f = 6.33298. Structure annealed in 35 s, f = 368.309. Structure annealed in 33 s, f = 12.4272. Structure annealed in 33 s, f = 11.0739. Structure annealed in 33 s, f = 19.8234. Structure annealed in 34 s, f = 62.2860. Structure annealed in 34 s, f = 63.8433. Structure annealed in 33 s, f = 9.26917. Structure annealed in 33 s, f = 8.64467. Structure annealed in 27 s, f = 11.5579. Structure annealed in 27 s, f = 15.9226. Structure annealed in 32 s, f = 23.3931. Structure annealed in 33 s, f = 66.9321. Structure annealed in 33 s, f = 8.22344. Structure annealed in 33 s, f = 8.05587. Structure annealed in 33 s, f = 70.8535. Structure annealed in 33 s, f = 41.3437. Structure annealed in 33 s, f = 9.42745. Structure annealed in 33 s, f = 41.4025. Structure annealed in 33 s, f = 18.7374. Structure annealed in 34 s, f = 68.7592. Structure annealed in 33 s, f = 12.9681. Structure annealed in 33 s, f = 7.53390. Structure annealed in 33 s, f = 14.9799. Structure annealed in 33 s, f = 21.9564. Structure annealed in 34 s, f = 40.8113. Structure annealed in 34 s, f = 11.9914. Structure annealed in 34 s, f = 9.57138. Structure annealed in 33 s, f = 10.1663. Structure annealed in 32 s, f = 11.1406. Structure annealed in 33 s, f = 7.97542. Structure annealed in 34 s, f = 8.08161. Structure annealed in 33 s, f = 8.65305. Structure annealed in 33 s, f = 22.6232. Structure annealed in 33 s, f = 10.5134. Structure annealed in 33 s, f = 11.5177. Structure annealed in 33 s, f = 9.52111. Structure annealed in 32 s, f = 7.84720. Structure annealed in 33 s, f = 11.3636. Structure annealed in 33 s, f = 9.56912. Structure annealed in 33 s, f = 8.62034. Structure annealed in 32 s, f = 9.01330. Structure annealed in 33 s, f = 11.4213. Structure annealed in 33 s, f = 8.91260. Structure annealed in 33 s, f = 8.41237. Structure annealed in 34 s, f = 7.43364. Structure annealed in 34 s, f = 8.87497. Structure annealed in 27 s, f = 9.75453. Structure annealed in 27 s, f = 63.8372. Structure annealed in 33 s, f = 23.8978. Structure annealed in 33 s, f = 8.40793. Structure annealed in 34 s, f = 12.6588. Structure annealed in 33 s, f = 11.3157. Structure annealed in 33 s, f = 7.72956. Structure annealed in 33 s, f = 66.9940. Structure annealed in 33 s, f = 8.04617. Structure annealed in 33 s, f = 6.45376. Structure annealed in 33 s, f = 7.96218. Structure annealed in 33 s, f = 9.71859. Structure annealed in 33 s, f = 6.89223. Structure annealed in 34 s, f = 101.502. Structure annealed in 34 s, f = 400.612. Structure annealed in 33 s, f = 7.26690. Structure annealed in 34 s, f = 8.39955. Structure annealed in 34 s, f = 7.73193. Structure annealed in 33 s, f = 8.02283. Structure annealed in 33 s, f = 6.80168. Structure annealed in 33 s, f = 11.5377. Structure annealed in 33 s, f = 7.85388. Structure annealed in 33 s, f = 19.6444. Structure annealed in 34 s, f = 11.6511. 100 structures finished in 201 s (2 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.33 79 21.5 0.87 1 9.8 0.24 3 95.2 6.76 2 6.45 78 21.5 0.61 1 9.7 0.20 3 87.1 7.98 3 6.74 87 22.1 0.74 2 8.8 0.26 2 99.5 7.99 4 6.80 91 23.2 0.66 1 8.8 0.22 3 91.7 8.19 5 6.89 84 21.7 1.05 3 8.8 0.22 1 82.6 7.42 6 7.11 92 23.4 0.65 0 11.2 0.19 2 99.0 6.63 7 7.20 85 22.0 0.84 4 10.0 0.23 2 111.1 12.35 8 7.27 93 23.4 0.73 3 8.6 0.27 3 98.4 5.92 9 7.27 84 22.9 0.65 2 10.8 0.21 2 78.7 8.09 10 7.37 87 22.9 0.65 4 10.4 0.28 1 96.9 7.59 11 7.43 95 23.8 0.57 1 10.2 0.22 2 90.7 6.97 12 7.53 84 22.8 0.71 3 10.4 0.27 3 97.4 8.75 13 7.73 84 21.9 0.96 4 10.0 0.29 2 95.6 6.67 14 7.73 86 22.8 0.69 2 9.9 0.24 4 123.6 6.93 15 7.85 94 24.0 0.68 4 10.1 0.29 2 92.9 5.48 16 7.85 98 24.3 0.68 3 9.8 0.31 2 86.9 6.28 17 7.89 92 24.0 0.66 2 10.5 0.25 2 95.6 9.64 18 7.96 95 23.5 0.68 4 11.3 0.25 4 106.1 8.10 19 7.98 92 24.9 0.77 3 10.0 0.25 1 80.4 8.64 20 8.02 86 24.2 0.85 1 11.1 0.23 3 104.0 8.40 Ave 7.37 88 23.0 0.73 2 10.0 0.25 2 95.7 7.74 +/- 0.51 5 1.0 0.12 1 0.8 0.03 1 10.3 1.46 Min 6.33 78 21.5 0.57 0 8.6 0.19 1 78.7 5.48 Max 8.02 98 24.9 1.05 4 11.3 0.31 4 123.6 12.35 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 12-Dec-2003 21:47:08