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