09-Jan-2005 15:46:37 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. Sequence file "bc019267.seq" read, 67 residues. cyana> cyana> cyana> - CANDID: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - CANDID: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID: candid peaks=n15no,c13no,c13noar prot=bc019267 calculation=ANNEAL ======================= Check ======================== - candid: peakcheck peaks=n15no,c13no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 HZ PHE 41 5.880 6.190 7.630 CB ARG+ 58 36.158 25.200 35.800 HZ PHE 60 5.889 6.190 7.630 HA LEU 66 2.860 3.130 5.790 CE1 HIS 69 141.656 126.600 140.400 NE ARG+ 94 111.868 78.960 89.300 6 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 37 1.914 1.883 0.038 2 HG3 GLU- 40 2.181 2.214 0.033 1 HB2 ASP- 44 2.736 2.704 0.038 2 HA LEU 45 4.548 4.587 0.039 1 HG LEU 45 1.311 1.303 0.038 2 HN LEU 50 7.288 7.282 0.039 15 HB3 LEU 50 1.265 1.304 0.039 1 HN HIS 51 8.792 8.792 0.035 19 HA HIS 51 4.888 4.889 0.037 4 HN ARG+ 52 8.680 8.665 0.034 17 HA ARG+ 52 5.088 5.055 0.037 2 HN ALA 55 8.374 8.368 0.031 13 HA CYS 56 4.201 4.169 0.034 3 HB2 CYS 56 2.638 2.657 0.039 4 HB3 CYS 56 3.245 3.223 0.032 3 HA ARG+ 58 4.521 4.552 0.033 2 HB3 ARG+ 58 1.331 1.363 0.032 1 N PHE 60 118.004 118.062 1.045 8 HN PHE 60 8.516 8.516 0.275 10 HB2 PHE 60 2.562 2.570 0.488 5 HN ASN 65 8.775 8.779 0.033 19 HA ASN 65 4.348 4.329 0.032 4 HA LEU 66 2.860 2.867 0.037 4 HG2 ARG+ 71 1.690 1.671 0.038 2 HA LYS+ 73 4.029 4.047 0.038 3 HG3 LYS+ 73 1.652 1.672 0.034 2 HB2 ASP- 74 2.762 2.732 0.035 2 HB2 ARG+ 78 1.890 1.873 0.038 3 HG3 ARG+ 78 2.029 2.026 0.033 4 HB2 LEU 79 1.437 1.402 0.035 1 HD3 LYS+ 80 1.707 1.705 0.039 2 HB3 LEU 82 1.789 1.754 0.035 3 QD2 LEU 82 0.931 0.907 0.031 2 HN VAL 84 7.736 7.742 0.032 10 HN GLU- 85 8.223 8.239 0.035 10 HB3 GLU- 85 1.752 1.785 0.033 1 QE TYR 87 6.787 6.862 0.076 4 HB3 GLN 89 2.099 2.106 0.034 2 HB3 GLU- 91 2.031 2.026 0.031 3 HA ALA 92 4.202 4.163 0.039 1 HA GLU- 93 4.169 4.155 0.031 2 HG2 GLU- 93 2.301 2.275 0.030 3 HN ARG+ 94 8.035 8.034 0.039 12 HA ARG+ 94 4.218 4.232 0.030 3 HA ALA 96 4.307 4.303 0.032 4 45 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 18 2 0.035 HN GLU- 85 21 1 0.033 HB3 GLU- 85 21 2 0.035 HN GLU- 85 50 1 -0.039 HA ALA 92 69 2 -0.031 HN ALA 55 124 1 -0.032 HA ALA 96 174 1 -0.031 HA GLU- 93 205 1 0.034 HB3 GLN 89 267 1 0.031 HB3 GLU- 91 275 1 0.033 HG3 GLU- 40 299 1 -0.030 HG2 GLU- 93 310 1 0.034 HG3 LYS+ 73 441 1 0.488 HB2 PHE 60 461 2 0.275 HN PHE 60 461 3 -1.045 N PHE 60 471 1 -0.034 HA CYS 56 476 1 -0.031 QD2 LEU 82 478 1 0.034 HB3 LEU 82 480 1 -0.039 HB2 CYS 56 516 1 0.035 HD3 LYS+ 80 524 1 -0.035 HB2 ASP- 74 532 1 -0.035 HB3 LEU 82 549 1 -0.039 HD3 LYS+ 80 554 1 0.032 HN VAL 84 569 1 0.037 HA LEU 66 572 1 0.033 HN ASN 65 578 1 -0.035 HB2 LEU 79 594 1 0.039 HB3 LEU 50 613 1 0.038 HA LYS+ 73 628 1 -0.038 HG2 ARG+ 71 651 1 0.032 HB3 ARG+ 58 655 1 0.033 HA ARG+ 58 658 1 -0.032 HA CYS 56 662 1 -0.032 HB3 CYS 56 667 1 -0.035 HB3 LEU 82 673 1 0.034 HN GLU- 85 700 1 0.039 HN LEU 50 717 1 0.036 HA LEU 66 723 1 -0.032 HA ASN 65 745 1 0.481 HB2 PHE 60 750 1 0.035 HN HIS 51 751 1 -0.037 HA ARG+ 52 759 1 0.037 HA HIS 51 759 2 0.034 HN ARG+ 52 774 1 -0.038 HB2 ARG+ 78 780 1 0.039 HA LEU 45 790 1 -0.038 HB2 ASP- 44 836 1 0.033 HG3 ARG+ 78 865 1 -0.038 HG LEU 45 937 1 -0.038 HG3 PRO 37 947 1 0.030 HA ARG+ 94 947 2 0.039 HN ARG+ 94 1151 1 0.076 QE TYR 87 1151 2 0.074 QE TYR 87 1297 1 0.076 QE TYR 87 1297 2 0.074 QE TYR 87 56 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HN ASP- 36 8.455 8.444 0.034 4 HG2 PRO 37 2.026 2.028 0.030 7 HG3 PRO 37 1.914 1.944 0.030 6 HB3 PHE 41 3.058 3.067 0.039 4 HD2 PRO 43 3.844 3.846 0.039 14 HD3 PRO 43 3.676 3.676 0.039 20 HA ASP- 44 4.629 4.594 0.040 5 QD2 LEU 45 0.640 0.640 0.033 23 HA PRO 46 4.393 4.405 0.035 9 HB2 PRO 46 1.655 1.625 0.034 7 HG3 PRO 46 2.045 1.987 0.067 13 HB3 LEU 50 1.265 1.295 0.030 1 HN HIS 51 8.792 8.812 0.033 5 HN CYS 53 8.712 8.715 0.032 6 HB3 LEU 54 1.857 1.857 0.237 17 HA ARG+ 58 4.521 4.538 0.035 8 HB2 TYR 59 2.955 2.937 0.030 10 HB2 PHE 60 2.562 2.562 0.116 13 QE PHE 60 6.730 6.756 0.031 7 HN THR 64 7.904 7.896 0.030 5 HA ASN 65 4.348 4.336 0.037 10 HB3 ASN 65 2.878 2.902 0.038 7 HB3 LEU 66 1.865 1.865 0.039 20 QD PHE 70 7.566 7.582 0.032 4 HG2 ARG+ 71 1.690 1.684 0.034 10 HA SER 72 4.457 4.452 0.036 4 HB3 SER 72 4.418 4.428 0.033 6 HA ASP- 74 4.393 4.400 0.036 7 HN HIS 75 7.522 7.532 0.038 5 HB3 LYS+ 77 1.895 1.921 0.033 4 HG LEU 79 1.355 1.357 0.035 17 HB2 LYS+ 80 1.910 1.914 0.033 8 HB3 GLN 81 2.241 2.247 0.036 8 HG2 GLN 81 2.400 2.400 0.034 15 HA LEU 82 4.289 4.319 0.039 6 HN VAL 84 7.736 7.756 0.031 4 HA VAL 84 4.240 4.257 0.037 9 QE TYR 87 6.787 6.896 0.181 4 HB3 GLN 89 2.099 2.120 0.035 8 HB3 GLU- 93 2.060 2.048 0.036 9 HG2 GLU- 93 2.301 2.300 0.031 11 HG3 MET 98 2.653 2.651 0.035 4 HB VAL 102 1.889 1.889 0.037 6 43 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 39 1 -0.034 HB2 PRO 46 109 2 -0.037 HA VAL 84 275 1 -0.039 HB3 PHE 41 277 1 0.030 HG2 PRO 37 335 2 -0.040 HA ASP- 44 347 2 -0.035 HA ASP- 44 390 1 0.034 HD2 PRO 43 390 2 0.039 HD2 PRO 43 392 2 0.039 HD3 PRO 43 400 2 -0.035 HD2 PRO 43 477 1 -0.033 HG2 ARG+ 71 513 1 0.039 HA LEU 82 590 1 -0.036 HB3 GLN 81 593 1 0.035 HB3 GLN 89 593 2 0.030 HG2 GLN 81 607 2 -0.037 HB VAL 102 625 2 -0.035 HG3 MET 98 630 1 0.037 HD3 PRO 43 638 1 0.036 HA ASP- 74 638 2 0.033 HB3 LYS+ 77 655 2 0.033 HB2 LYS+ 80 659 2 -0.030 HB2 PRO 46 683 2 -0.036 HB3 GLU- 93 702 2 -0.032 HB3 GLU- 93 710 1 0.034 HG2 GLN 81 710 2 0.035 HB3 GLN 89 760 1 0.035 HA PRO 46 762 1 0.038 HD3 PRO 43 768 2 -0.067 HG3 PRO 46 792 2 -0.034 HG2 ARG+ 71 793 2 -0.032 HG2 ARG+ 71 822 2 -0.035 HG LEU 79 891 1 0.033 HB3 SER 72 907 1 -0.237 HB3 LEU 54 1114 2 -0.191 HB3 LEU 54 1135 1 -0.030 HG2 ARG+ 71 1228 2 -0.030 HB2 PRO 46 1309 1 -0.035 HA ASP- 44 1309 2 -0.040 HA ASP- 44 1330 2 -0.060 HG3 PRO 46 1331 2 -0.060 HG3 PRO 46 1332 1 -0.054 HG3 PRO 46 1332 2 -0.060 HG3 PRO 46 1333 1 -0.045 HG3 PRO 46 1341 1 0.030 HB3 LEU 50 1347 2 -0.187 HB3 LEU 54 1351 1 -0.194 HB3 LEU 54 1360 1 0.030 HA LEU 82 1431 1 -0.036 HA SER 72 1433 1 0.033 HB3 SER 72 1514 1 0.032 QD PHE 70 1526 1 0.031 QE PHE 60 1550 2 -0.030 HB2 PRO 46 1554 2 -0.030 HB2 PRO 46 1555 2 -0.030 HB2 PRO 46 1556 1 -0.066 HG3 PRO 46 1556 2 -0.030 HB2 PRO 46 1676 1 0.031 HA LEU 82 1677 1 0.031 HA LEU 82 1706 1 -0.033 QD2 LEU 45 1766 1 -0.058 HG3 PRO 46 1769 1 -0.058 HG3 PRO 46 1772 1 -0.030 HB2 TYR 59 1773 1 -0.030 HB2 TYR 59 1785 1 0.170 QE TYR 87 1791 2 0.038 HB3 ASN 65 1803 1 0.047 QE TYR 87 1804 1 0.181 QE TYR 87 1820 1 -0.032 HN ASP- 36 1821 1 -0.034 HN ASP- 36 1839 2 -0.031 HG2 GLU- 93 1854 2 0.031 HB3 GLU- 93 1855 2 0.031 HB3 GLU- 93 1856 2 0.031 HB3 GLU- 93 1857 2 0.033 HB3 GLU- 93 1896 1 0.116 HB2 PHE 60 1953 1 0.035 HA ARG+ 58 2036 1 0.030 HN THR 64 2048 2 0.030 HG3 PRO 37 2049 2 0.030 HG3 PRO 37 2053 2 0.030 HG3 PRO 37 2054 2 0.030 HG3 PRO 37 2067 2 0.039 HD2 PRO 43 2137 1 0.033 HN HIS 51 2162 1 0.037 HA ASN 65 2180 1 -0.036 HA ASN 65 2185 1 0.038 HN HIS 75 2220 1 0.031 HN VAL 84 2237 1 -0.039 HB3 LEU 66 2249 1 0.032 HN CYS 53 2252 1 0.032 HN CYS 53 2263 2 0.033 HB3 LYS+ 77 92 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HG3 PRO 46 2.045 1.973 0.072 1 HD3 PRO 46 3.199 3.165 0.034 1 HN CYS 53 8.712 8.748 0.036 1 HB2 TYR 59 2.955 2.934 0.034 2 QD TYR 59 7.031 7.030 0.033 21 HB2 PHE 60 2.562 2.760 0.336 3 HB3 PHE 70 3.112 3.081 0.031 1 HB3 HIS 75 2.961 2.926 0.035 1 QB ALA 92 1.459 1.420 0.039 1 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 12 1 0.033 QD TYR 59 12 2 0.033 QD TYR 59 52 1 -0.035 HB3 HIS 75 67 2 0.033 QD TYR 59 81 1 -0.039 QB ALA 92 83 2 0.033 QD TYR 59 87 1 -0.034 HD3 PRO 46 88 1 -0.034 HB2 TYR 59 98 1 -0.072 HG3 PRO 46 107 1 0.336 HB2 PHE 60 108 1 0.159 HB2 PHE 60 116 1 0.036 HN CYS 53 153 1 0.198 HB2 PHE 60 171 1 -0.031 HB3 PHE 70 14 deviations larger than tolerance. =================== CANDID cycle 1 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 2208 of 6614 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.68E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 542 upper limits added, 0/1 at lower/upper bound, average 3.94 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 542 upper limits, 1737 assignments. - candid: caltab Distance constraints: -2.99 A: 13 2.4% 3.00-3.99 A: 286 52.8% 4.00-4.99 A: 235 43.4% 5.00-5.99 A: 8 1.5% 6.00- A: 0 0.0% All: 542 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3944 of 6614 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.90E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 997 upper limits added, 22/4 at lower/upper bound, average 3.79 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 997 upper limits, 3057 assignments. - candid: caltab Distance constraints: -2.99 A: 121 12.1% 3.00-3.99 A: 497 49.8% 4.00-4.99 A: 354 35.5% 5.00-5.99 A: 25 2.5% 6.00- A: 0 0.0% All: 997 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 462 of 6614 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.84E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 110 upper limits added, 4/0 at lower/upper bound, average 3.50 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 110 upper limits, 344 assignments. - candid: caltab Distance constraints: -2.99 A: 13 11.8% 3.00-3.99 A: 84 76.4% 4.00-4.99 A: 13 11.8% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 110 100.0% - candid: distance delete 344 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 542 upper limits, 1737 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 997 upper limits, 3057 assignments. - candid: distance unique 75 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 110 upper limits, 344 assignments. - candid: distance unique 8 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 223 of 1566 distance constraints, 674 of 4987 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 223 constraints: 3 unchanged, 220 combined, 0 deleted. - candid: distance select "*, *" 1566 of 1566 distance constraints, 5689 of 5689 assignments selected. - candid: distance multiple 427 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1139 upper limits, 4506 assignments. - candid: caltab Distance constraints: -2.99 A: 81 7.1% 3.00-3.99 A: 637 55.9% 4.00-4.99 A: 401 35.2% 5.00-5.99 A: 20 1.8% 6.00- A: 0 0.0% All: 1139 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1139 upper limits, 4506 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 29 s, f = 223.709. Structure annealed in 29 s, f = 174.385. Structure annealed in 29 s, f = 162.537. Structure annealed in 29 s, f = 129.486. Structure annealed in 29 s, f = 125.568. Structure annealed in 29 s, f = 163.842. Structure annealed in 29 s, f = 143.782. Structure annealed in 29 s, f = 215.909. Structure annealed in 28 s, f = 170.832. Structure annealed in 29 s, f = 130.655. Structure annealed in 29 s, f = 270.299. Structure annealed in 29 s, f = 186.314. Structure annealed in 29 s, f = 228.011. Structure annealed in 29 s, f = 197.774. Structure annealed in 29 s, f = 217.141. Structure annealed in 29 s, f = 166.143. Structure annealed in 29 s, f = 173.178. Structure annealed in 29 s, f = 170.874. Structure annealed in 29 s, f = 167.389. Structure annealed in 29 s, f = 135.891. Structure annealed in 29 s, f = 204.667. Structure annealed in 29 s, f = 179.553. Structure annealed in 29 s, f = 186.597. Structure annealed in 29 s, f = 200.611. Structure annealed in 28 s, f = 171.839. Structure annealed in 29 s, f = 169.431. Structure annealed in 29 s, f = 175.388. Structure annealed in 29 s, f = 163.756. Structure annealed in 29 s, f = 169.686. Structure annealed in 29 s, f = 133.301. Structure annealed in 29 s, f = 172.496. Structure annealed in 29 s, f = 176.398. Structure annealed in 29 s, f = 137.723. Structure annealed in 29 s, f = 137.637. Structure annealed in 29 s, f = 138.909. Structure annealed in 29 s, f = 233.718. Structure annealed in 29 s, f = 171.761. Structure annealed in 29 s, f = 176.746. Structure annealed in 29 s, f = 211.335. Structure annealed in 29 s, f = 145.307. Structure annealed in 29 s, f = 166.819. Structure annealed in 29 s, f = 161.442. Structure annealed in 29 s, f = 166.049. Structure annealed in 29 s, f = 161.743. Structure annealed in 29 s, f = 137.297. Structure annealed in 29 s, f = 180.060. Structure annealed in 29 s, f = 148.069. Structure annealed in 29 s, f = 207.413. Structure annealed in 29 s, f = 213.147. Structure annealed in 29 s, f = 170.284. Structure annealed in 29 s, f = 191.144. Structure annealed in 29 s, f = 203.607. Structure annealed in 29 s, f = 223.337. Structure annealed in 29 s, f = 170.314. Structure annealed in 29 s, f = 155.717. Structure annealed in 29 s, f = 149.191. Structure annealed in 29 s, f = 195.925. Structure annealed in 29 s, f = 269.661. Structure annealed in 29 s, f = 248.041. Structure annealed in 29 s, f = 174.847. Structure annealed in 29 s, f = 157.423. Structure annealed in 29 s, f = 158.183. Structure annealed in 29 s, f = 151.955. Structure annealed in 29 s, f = 143.102. Structure annealed in 29 s, f = 137.754. Structure annealed in 29 s, f = 209.557. Structure annealed in 29 s, f = 241.777. Structure annealed in 29 s, f = 213.936. Structure annealed in 29 s, f = 181.690. Structure annealed in 29 s, f = 144.813. Structure annealed in 29 s, f = 277.100. Structure annealed in 29 s, f = 220.846. Structure annealed in 29 s, f = 222.472. Structure annealed in 29 s, f = 214.765. Structure annealed in 29 s, f = 174.303. Structure annealed in 29 s, f = 147.822. Structure annealed in 29 s, f = 228.383. Structure annealed in 29 s, f = 146.232. Structure annealed in 28 s, f = 150.649. Structure annealed in 29 s, f = 158.143. Structure annealed in 29 s, f = 200.748. Structure annealed in 28 s, f = 174.143. Structure annealed in 29 s, f = 152.234. Structure annealed in 28 s, f = 181.162. Structure annealed in 29 s, f = 161.214. Structure annealed in 29 s, f = 119.886. Structure annealed in 29 s, f = 159.618. Structure annealed in 29 s, f = 236.922. Structure annealed in 29 s, f = 259.073. Structure annealed in 29 s, f = 170.715. Structure annealed in 29 s, f = 176.526. Structure annealed in 29 s, f = 225.191. Structure annealed in 29 s, f = 276.875. Structure annealed in 29 s, f = 147.607. Structure annealed in 29 s, f = 169.673. Structure annealed in 29 s, f = 220.022. Structure annealed in 29 s, f = 149.774. Structure annealed in 29 s, f = 149.406. Structure annealed in 23 s, f = 178.198. Structure annealed in 24 s, f = 141.744. 100 structures finished in 145 s (1 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 119.89 8 118.9 1.85 85 53.5 0.62 22 305.4 20.94 2 125.57 9 119.6 2.20 94 56.5 0.58 23 361.7 29.44 3 129.49 7 126.6 1.87 92 51.3 0.68 33 395.1 31.67 4 130.65 6 122.9 2.71 106 61.4 0.73 33 481.4 27.84 5 133.30 9 127.2 2.12 100 58.1 0.62 28 328.4 34.20 6 135.89 9 128.1 1.87 108 63.1 0.71 25 365.4 27.47 7 137.30 4 127.7 1.96 86 53.2 0.72 32 535.3 57.08 8 137.64 10 125.3 2.25 103 57.4 0.65 30 417.8 24.88 9 137.72 7 135.4 1.84 112 63.7 0.71 31 367.1 27.96 10 137.75 6 123.4 1.94 113 62.9 0.70 29 396.8 24.26 11 138.91 6 130.0 2.10 106 63.2 0.74 35 560.9 43.13 12 141.74 8 122.5 2.48 93 57.0 1.02 26 379.3 31.10 13 143.10 7 125.3 2.52 104 61.8 0.70 33 449.2 33.75 14 143.78 7 128.1 2.20 96 60.0 0.74 32 458.5 43.31 15 144.81 12 132.5 1.94 94 56.0 0.64 27 361.9 28.88 16 145.31 9 130.6 2.30 108 62.5 0.79 35 449.2 24.59 17 146.23 7 134.5 1.80 104 61.1 0.73 24 389.3 44.76 18 147.61 10 131.0 2.49 108 63.7 0.86 23 344.0 42.15 19 147.82 6 129.3 2.80 102 60.7 0.89 31 450.7 54.57 20 148.07 9 127.5 2.24 120 67.8 0.65 33 531.8 74.54 Ave 138.63 8 127.3 2.17 102 59.7 0.72 29 416.4 36.33 +/- 7.62 2 4.4 0.29 9 4.1 0.10 4 69.6 13.15 Min 119.89 4 118.9 1.80 85 51.3 0.58 22 305.4 20.94 Max 148.07 12 135.4 2.80 120 67.8 1.02 35 560.9 74.54 Overview file "cycle1.ovw" written. DG coordinate file "cycle1.cor" written, 20 conformers. =================== CANDID cycle 2 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle1.cor DG coordinate file "cycle1.cor" read, 20 conformers. - candid: read upl cycle1.upl Distance constraint file "cycle1.upl" read, 1139 upper limits, 4506 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 211 with multiple volume contributions : 427 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 370 with assignment : 637 with unique assignment : 266 with multiple assignment : 371 with reference assignment : 588 with identical reference assignment : 255 with compatible reference assignment : 280 with incompatible reference assignment : 24 with additional reference assignment : 29 with additional assignment : 78 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 3.8 HN PHE 41 4.0 HN LEU 45 3.0 HG3 PRO 46 3.7 HB3 HIS 51 3.1 HN LYS+ 67 4.0 HN HIS 75 3.0 HB3 GLN 81 4.2 HN GLU- 85 5.3 HN TYR 87 2.6 HA TYR 87 2.6 HN ALA 92 3.3 HN ALA 95 3.6 HN ALA 96 4.0 HN GLY 97 4.0 HN TYR 101 4.3 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 394 with multiple volume contributions : 720 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 553 with assignment : 1239 with unique assignment : 528 with multiple assignment : 711 with reference assignment : 1128 with identical reference assignment : 489 with compatible reference assignment : 556 with incompatible reference assignment : 38 with additional reference assignment : 45 with additional assignment : 156 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.7 HA ASN 38 4.0 HA GLU- 40 4.6 HD3 PRO 43 3.0 HB2 ASP- 44 3.0 HG3 PRO 46 4.0 HA TYR 87 3.0 HG2 GLU- 93 4.3 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 37 with multiple volume contributions : 83 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 107 with assignment : 120 with unique assignment : 46 with multiple assignment : 74 with reference assignment : 93 with identical reference assignment : 40 with compatible reference assignment : 42 with incompatible reference assignment : 8 with additional reference assignment : 3 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1820 of 5742 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3513 of 5742 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.19E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 409 of 5742 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.71E+06 set for 1209 atoms. - candid: peaks unassign ** Assignment of 5742 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1606 of 5151 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.36E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 531 upper limits added, 0/0 at lower/upper bound, average 4.15 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 531 upper limits, 1124 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 224 42.2% 4.00-4.99 A: 274 51.6% 5.00-5.99 A: 28 5.3% 6.00- A: 0 0.0% All: 531 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3170 of 5151 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.09E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 984 upper limits added, 8/26 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 984 upper limits, 2270 assignments. - candid: caltab Distance constraints: -2.99 A: 51 5.2% 3.00-3.99 A: 317 32.2% 4.00-4.99 A: 477 48.5% 5.00-5.99 A: 139 14.1% 6.00- A: 0 0.0% All: 984 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 375 of 5151 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 99 upper limits added, 0/0 at lower/upper bound, average 4.38 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 99 upper limits, 246 assignments. - candid: caltab Distance constraints: -2.99 A: 4 4.0% 3.00-3.99 A: 14 14.1% 4.00-4.99 A: 68 68.7% 5.00-5.99 A: 13 13.1% 6.00- A: 0 0.0% All: 99 100.0% - candid: distance delete 246 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 531 upper limits, 1124 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 984 upper limits, 2270 assignments. - candid: distance unique 163 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 99 upper limits, 246 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 157 of 1437 distance constraints, 375 of 3418 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 157 constraints: 1 unchanged, 156 combined, 0 deleted. - candid: distance select "*, *" 1437 of 1437 distance constraints, 3790 of 3790 assignments selected. - candid: distance multiple 472 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 965 upper limits, 2803 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.4% 3.00-3.99 A: 310 32.1% 4.00-4.99 A: 519 53.8% 5.00-5.99 A: 113 11.7% 6.00- A: 0 0.0% All: 965 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 965 upper limits, 2803 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 21 s, f = 37.2997. Structure annealed in 21 s, f = 74.0241. Structure annealed in 21 s, f = 60.1709. Structure annealed in 21 s, f = 34.1634. Structure annealed in 21 s, f = 36.9924. Structure annealed in 21 s, f = 49.2747. Structure annealed in 21 s, f = 30.4431. Structure annealed in 21 s, f = 46.6469. Structure annealed in 21 s, f = 45.2755. Structure annealed in 21 s, f = 44.8853. Structure annealed in 21 s, f = 49.7577. Structure annealed in 21 s, f = 41.9632. Structure annealed in 21 s, f = 48.0458. Structure annealed in 21 s, f = 41.1587. Structure annealed in 21 s, f = 82.4362. Structure annealed in 21 s, f = 76.6458. Structure annealed in 21 s, f = 36.2824. Structure annealed in 21 s, f = 47.7656. Structure annealed in 21 s, f = 34.2171. Structure annealed in 21 s, f = 61.1882. Structure annealed in 21 s, f = 37.1645. Structure annealed in 21 s, f = 32.0066. Structure annealed in 21 s, f = 60.5172. Structure annealed in 21 s, f = 55.1328. Structure annealed in 21 s, f = 59.8299. Structure annealed in 21 s, f = 51.4073. Structure annealed in 21 s, f = 45.0135. Structure annealed in 21 s, f = 48.8707. Structure annealed in 21 s, f = 41.8916. Structure annealed in 20 s, f = 34.7026. Structure annealed in 21 s, f = 44.3607. Structure annealed in 21 s, f = 99.8944. Structure annealed in 21 s, f = 54.5103. Structure annealed in 21 s, f = 53.5201. Structure annealed in 21 s, f = 49.9950. Structure annealed in 21 s, f = 50.2919. Structure annealed in 21 s, f = 79.7392. Structure annealed in 21 s, f = 46.2811. Structure annealed in 21 s, f = 79.8085. Structure annealed in 21 s, f = 91.3203. Structure annealed in 21 s, f = 86.2650. Structure annealed in 21 s, f = 74.5456. Structure annealed in 21 s, f = 49.1410. Structure annealed in 21 s, f = 37.4699. Structure annealed in 21 s, f = 50.4098. Structure annealed in 21 s, f = 56.6153. Structure annealed in 21 s, f = 34.9387. Structure annealed in 21 s, f = 63.4872. Structure annealed in 21 s, f = 53.8123. Structure annealed in 21 s, f = 48.3471. Structure annealed in 21 s, f = 40.8160. Structure annealed in 21 s, f = 46.8821. Structure annealed in 21 s, f = 44.6861. Structure annealed in 21 s, f = 39.9601. Structure annealed in 21 s, f = 58.4871. Structure annealed in 21 s, f = 66.1605. Structure annealed in 21 s, f = 42.3176. Structure annealed in 21 s, f = 44.3069. Structure annealed in 21 s, f = 42.1270. Structure annealed in 21 s, f = 53.5302. Structure annealed in 21 s, f = 73.4871. Structure annealed in 21 s, f = 58.5639. Structure annealed in 21 s, f = 99.8746. Structure annealed in 21 s, f = 42.7442. Structure annealed in 21 s, f = 42.1183. Structure annealed in 21 s, f = 73.9366. Structure annealed in 21 s, f = 41.3836. Structure annealed in 20 s, f = 40.2128. Structure annealed in 21 s, f = 63.9652. Structure annealed in 21 s, f = 48.7458. Structure annealed in 21 s, f = 42.5308. Structure annealed in 21 s, f = 41.6673. Structure annealed in 21 s, f = 80.3931. Structure annealed in 21 s, f = 40.0454. Structure annealed in 21 s, f = 72.1707. Structure annealed in 21 s, f = 71.8301. Structure annealed in 21 s, f = 66.5648. Structure annealed in 21 s, f = 101.646. Structure annealed in 21 s, f = 61.0727. Structure annealed in 21 s, f = 58.2136. Structure annealed in 21 s, f = 69.6656. Structure annealed in 21 s, f = 42.7399. Structure annealed in 21 s, f = 45.1665. Structure annealed in 21 s, f = 49.9324. Structure annealed in 21 s, f = 49.6306. Structure annealed in 21 s, f = 41.8344. Structure annealed in 21 s, f = 35.7472. Structure annealed in 21 s, f = 44.5466. Structure annealed in 21 s, f = 71.0883. Structure annealed in 21 s, f = 51.4352. Structure annealed in 21 s, f = 61.6549. Structure annealed in 21 s, f = 59.3691. Structure annealed in 21 s, f = 35.3286. Structure annealed in 21 s, f = 56.5805. Structure annealed in 21 s, f = 41.2156. Structure annealed in 21 s, f = 49.2762. Structure annealed in 20 s, f = 39.7631. Structure annealed in 18 s, f = 61.7366. Structure annealed in 18 s, f = 73.0961. Structure annealed in 21 s, f = 45.3961. 100 structures finished in 106 s (1 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 30.44 6 42.7 1.33 22 20.6 0.50 15 202.7 22.10 2 32.01 6 46.5 1.28 17 20.1 0.47 15 216.0 21.10 3 34.16 8 43.5 1.24 35 28.9 0.51 15 203.2 14.14 4 34.22 6 47.7 1.21 25 25.1 0.45 19 213.9 13.65 5 34.70 7 45.3 1.79 25 23.8 0.55 21 238.6 20.44 6 34.94 7 47.7 1.26 27 23.7 0.34 19 230.4 21.90 7 35.33 8 45.6 1.57 23 22.6 0.37 16 203.4 18.45 8 35.75 8 48.8 1.22 27 23.8 0.42 18 253.8 18.91 9 36.28 6 47.3 1.48 29 23.5 0.44 19 257.4 18.96 10 36.99 8 50.0 1.31 26 24.0 0.50 21 255.0 18.85 11 37.16 5 50.2 1.28 26 25.1 0.45 13 228.8 18.75 12 37.30 8 50.3 1.34 24 22.0 0.49 19 236.6 22.69 13 37.47 9 49.6 1.42 24 22.3 0.49 18 228.2 18.81 14 39.76 6 43.8 2.03 31 27.0 0.52 25 316.7 26.79 15 39.96 8 45.5 1.63 24 23.3 0.54 21 301.8 47.98 16 40.05 10 47.4 1.28 23 26.7 0.46 20 297.1 35.80 17 40.21 11 49.4 1.45 23 24.5 0.46 20 243.0 18.47 18 40.82 8 50.3 1.15 40 32.7 0.67 20 249.2 23.89 19 41.16 9 46.8 1.52 41 30.2 0.50 20 280.2 22.82 20 41.22 10 49.8 1.60 34 27.5 0.37 19 232.6 27.45 Ave 37.00 8 47.4 1.42 27 24.9 0.47 19 244.4 22.60 +/- 3.03 2 2.3 0.21 6 3.1 0.07 3 32.2 7.50 Min 30.44 5 42.7 1.15 17 20.1 0.34 13 202.7 13.65 Max 41.22 11 50.3 2.03 41 32.7 0.67 25 316.7 47.98 Overview file "cycle2.ovw" written. DG coordinate file "cycle2.cor" written, 20 conformers. =================== CANDID cycle 3 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle2.cor DG coordinate file "cycle2.cor" read, 20 conformers. - candid: read upl cycle2.upl Distance constraint file "cycle2.upl" read, 965 upper limits, 2803 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 391 with multiple volume contributions : 247 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 371 with assignment : 636 with unique assignment : 437 with multiple assignment : 199 with reference assignment : 588 with identical reference assignment : 400 with compatible reference assignment : 133 with incompatible reference assignment : 26 with additional reference assignment : 29 with additional assignment : 77 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 6.0 HA ASN 38 4.7 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.3 HN ALA 57 3.0 HN LYS+ 67 4.0 HB3 GLN 81 4.6 HN GLU- 85 5.0 HN ALA 92 3.2 HN ALA 95 2.8 HN ALA 96 6.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 676 with multiple volume contributions : 438 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 548 with assignment : 1244 with unique assignment : 806 with multiple assignment : 438 with reference assignment : 1128 with identical reference assignment : 724 with compatible reference assignment : 314 with incompatible reference assignment : 44 with additional reference assignment : 46 with additional assignment : 162 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.0 HA GLU- 40 4.0 HD3 PRO 43 3.0 HB2 ASP- 44 3.0 HA ASN 65 2.7 HG LEU 79 2.8 HA TYR 87 3.0 HG2 GLU- 93 3.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 63 with multiple volume contributions : 57 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 71 with multiple assignment : 48 with reference assignment : 93 with identical reference assignment : 53 with compatible reference assignment : 28 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1320 of 4144 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.93E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2517 of 4144 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 307 of 4144 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.61E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4144 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1244 of 3924 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.50E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 525 upper limits added, 0/1 at lower/upper bound, average 4.22 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 525 upper limits, 756 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 199 37.9% 4.00-4.99 A: 278 53.0% 5.00-5.99 A: 44 8.4% 6.00- A: 0 0.0% All: 525 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2385 of 3924 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.98E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 978 upper limits added, 8/27 at lower/upper bound, average 4.18 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 978 upper limits, 1479 assignments. - candid: caltab Distance constraints: -2.99 A: 54 5.5% 3.00-3.99 A: 317 32.4% 4.00-4.99 A: 476 48.7% 5.00-5.99 A: 131 13.4% 6.00- A: 0 0.0% All: 978 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 295 of 3924 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.17E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/0 at lower/upper bound, average 4.39 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 100 upper limits, 167 assignments. - candid: caltab Distance constraints: -2.99 A: 4 4.0% 3.00-3.99 A: 14 14.0% 4.00-4.99 A: 68 68.0% 5.00-5.99 A: 14 14.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 167 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 525 upper limits, 756 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 978 upper limits, 1479 assignments. - candid: distance unique 314 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 100 upper limits, 167 assignments. - candid: distance unique 22 duplicate distance constraints deleted. - candid: distance multiple 400 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 867 upper limits, 1469 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 226 26.1% 4.00-4.99 A: 481 55.5% 5.00-5.99 A: 140 16.1% 6.00- A: 0 0.0% All: 867 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 867 upper limits, 1469 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 17 s, f = 48.4539. Structure annealed in 17 s, f = 43.1689. Structure annealed in 17 s, f = 45.4557. Structure annealed in 17 s, f = 45.5073. Structure annealed in 17 s, f = 59.6722. Structure annealed in 17 s, f = 58.2951. Structure annealed in 17 s, f = 71.7319. Structure annealed in 17 s, f = 52.9962. Structure annealed in 17 s, f = 42.0215. Structure annealed in 17 s, f = 44.7253. Structure annealed in 17 s, f = 48.4506. Structure annealed in 17 s, f = 40.9079. Structure annealed in 17 s, f = 79.5843. Structure annealed in 17 s, f = 32.1888. Structure annealed in 17 s, f = 34.1591. Structure annealed in 17 s, f = 64.9987. Structure annealed in 17 s, f = 38.4337. Structure annealed in 17 s, f = 85.5403. Structure annealed in 17 s, f = 51.4393. Structure annealed in 17 s, f = 36.9223. Structure annealed in 17 s, f = 58.0459. Structure annealed in 17 s, f = 44.4882. Structure annealed in 17 s, f = 44.2639. Structure annealed in 17 s, f = 45.4364. Structure annealed in 17 s, f = 33.9201. Structure annealed in 17 s, f = 41.7594. Structure annealed in 17 s, f = 35.4023. Structure annealed in 17 s, f = 48.1737. Structure annealed in 17 s, f = 32.5431. Structure annealed in 17 s, f = 51.8258. Structure annealed in 17 s, f = 61.8741. Structure annealed in 17 s, f = 100.599. Structure annealed in 17 s, f = 46.9829. Structure annealed in 17 s, f = 54.0888. Structure annealed in 17 s, f = 47.5372. Structure annealed in 17 s, f = 46.4964. Structure annealed in 17 s, f = 50.2972. Structure annealed in 17 s, f = 37.3355. Structure annealed in 17 s, f = 85.3712. Structure annealed in 17 s, f = 32.4900. Structure annealed in 17 s, f = 42.8462. Structure annealed in 17 s, f = 42.2123. Structure annealed in 17 s, f = 84.1054. Structure annealed in 17 s, f = 49.0467. Structure annealed in 18 s, f = 120.887. Structure annealed in 17 s, f = 40.1527. Structure annealed in 17 s, f = 55.9830. Structure annealed in 17 s, f = 41.8041. Structure annealed in 17 s, f = 43.1804. Structure annealed in 17 s, f = 60.8190. Structure annealed in 17 s, f = 33.0421. Structure annealed in 17 s, f = 38.4536. Structure annealed in 17 s, f = 85.3677. Structure annealed in 17 s, f = 56.2944. Structure annealed in 17 s, f = 51.8377. Structure annealed in 17 s, f = 44.6878. Structure annealed in 17 s, f = 39.3402. Structure annealed in 17 s, f = 99.7727. Structure annealed in 17 s, f = 39.2638. Structure annealed in 17 s, f = 113.413. Structure annealed in 17 s, f = 56.7900. Structure annealed in 17 s, f = 84.1506. Structure annealed in 17 s, f = 41.9788. Structure annealed in 17 s, f = 41.0587. Structure annealed in 17 s, f = 43.4583. Structure annealed in 17 s, f = 39.1101. Structure annealed in 17 s, f = 42.7136. Structure annealed in 17 s, f = 43.3133. Structure annealed in 17 s, f = 59.6292. Structure annealed in 18 s, f = 93.1160. Structure annealed in 17 s, f = 36.9045. Structure annealed in 17 s, f = 41.3033. Structure annealed in 17 s, f = 36.2291. Structure annealed in 17 s, f = 105.401. Structure annealed in 17 s, f = 47.4137. Structure annealed in 17 s, f = 37.8073. Structure annealed in 17 s, f = 46.4585. Structure annealed in 17 s, f = 42.5579. Structure annealed in 17 s, f = 109.664. Structure annealed in 17 s, f = 44.6617. Structure annealed in 17 s, f = 54.6691. Structure annealed in 17 s, f = 41.6439. Structure annealed in 17 s, f = 112.659. Structure annealed in 17 s, f = 46.4895. Structure annealed in 17 s, f = 51.9495. Structure annealed in 17 s, f = 32.0585. Structure annealed in 17 s, f = 39.4035. Structure annealed in 17 s, f = 45.8244. Structure annealed in 17 s, f = 77.1021. Structure annealed in 17 s, f = 41.2633. Structure annealed in 17 s, f = 53.3484. Structure annealed in 17 s, f = 42.8131. Structure annealed in 17 s, f = 40.7850. Structure annealed in 17 s, f = 46.4717. Structure annealed in 17 s, f = 40.9759. Structure annealed in 17 s, f = 41.3157. Structure annealed in 17 s, f = 47.8835. Structure annealed in 15 s, f = 38.4019. Structure annealed in 17 s, f = 52.8395. Structure annealed in 15 s, f = 38.1767. 100 structures finished in 87 s (0 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 32.06 19 45.3 1.18 26 24.1 0.59 18 223.9 18.11 2 32.19 18 48.0 1.14 23 17.9 0.44 15 180.4 19.31 3 32.49 15 44.6 1.17 23 22.8 0.37 15 211.2 33.91 4 32.54 20 48.6 1.16 21 19.9 0.37 15 194.1 16.69 5 33.04 18 45.1 1.18 30 22.9 0.45 17 197.3 20.73 6 33.92 18 48.0 1.35 23 23.9 0.45 13 173.9 25.99 7 34.16 20 47.9 1.18 28 26.2 0.50 16 190.5 14.45 8 35.40 16 49.3 1.16 28 25.4 0.46 18 220.7 17.87 9 36.23 21 49.3 1.14 25 21.9 0.45 18 255.0 29.76 10 36.90 23 49.2 1.19 26 24.6 0.43 14 237.5 28.51 11 36.92 16 47.8 1.20 32 25.6 0.43 18 258.1 28.11 12 37.34 18 46.3 1.17 23 24.8 0.56 18 299.0 26.00 13 37.81 22 48.9 1.20 23 22.9 0.45 13 244.1 27.76 14 38.18 26 50.2 1.28 26 23.3 0.43 14 221.4 22.61 15 38.40 22 50.9 1.19 20 25.4 0.69 16 217.5 21.19 16 38.43 24 51.1 1.24 28 26.6 0.47 14 172.5 11.58 17 38.45 21 48.8 1.20 25 25.0 0.41 21 282.4 29.49 18 39.11 22 49.7 1.16 37 28.8 0.53 21 240.3 18.16 19 39.26 25 53.9 1.14 31 23.2 0.48 17 193.1 14.03 20 39.34 19 52.0 1.24 28 23.9 0.47 20 270.3 31.38 Ave 36.11 20 48.7 1.19 26 24.0 0.47 17 224.2 22.78 +/- 2.57 3 2.3 0.05 4 2.3 0.07 2 35.4 6.30 Min 32.06 15 44.6 1.14 20 17.9 0.37 13 172.5 11.58 Max 39.34 26 53.9 1.35 37 28.8 0.69 21 299.0 33.91 Overview file "cycle3.ovw" written. DG coordinate file "cycle3.cor" written, 20 conformers. =================== CANDID cycle 4 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle3.cor DG coordinate file "cycle3.cor" read, 20 conformers. - candid: read upl cycle3.upl Distance constraint file "cycle3.upl" read, 867 upper limits, 1469 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 416 with multiple volume contributions : 222 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 364 with assignment : 643 with unique assignment : 461 with multiple assignment : 182 with reference assignment : 588 with identical reference assignment : 410 with compatible reference assignment : 123 with incompatible reference assignment : 28 with additional reference assignment : 27 with additional assignment : 82 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 7.0 HA ASN 38 4.9 HN PHE 41 4.0 HN LEU 45 3.0 HN LYS+ 67 3.0 HB3 GLN 81 4.7 HN GLU- 85 5.0 HN TYR 87 2.5 HN ALA 92 3.6 HN ALA 96 4.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 722 with multiple volume contributions : 392 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 552 with assignment : 1240 with unique assignment : 845 with multiple assignment : 395 with reference assignment : 1128 with identical reference assignment : 741 with compatible reference assignment : 291 with incompatible reference assignment : 49 with additional reference assignment : 47 with additional assignment : 159 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.0 HA GLU- 40 4.3 HD3 PRO 43 3.7 HB2 ASP- 44 3.0 HG3 PRO 46 2.7 QD2 LEU 54 2.8 HA ASN 65 2.6 HG LEU 79 3.8 HA TYR 87 3.0 HG2 GLU- 93 3.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 68 with multiple volume contributions : 52 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 109 with assignment : 118 with unique assignment : 75 with multiple assignment : 43 with reference assignment : 93 with identical reference assignment : 55 with compatible reference assignment : 24 with incompatible reference assignment : 9 with additional reference assignment : 5 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1263 of 3945 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.04E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2394 of 3945 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.81E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 288 of 3945 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3945 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1200 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.52E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 522 upper limits added, 0/1 at lower/upper bound, average 4.23 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 522 upper limits, 709 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 193 37.0% 4.00-4.99 A: 279 53.4% 5.00-5.99 A: 46 8.8% 6.00- A: 0 0.0% All: 522 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2309 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.63E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 972 upper limits added, 12/17 at lower/upper bound, average 4.08 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 972 upper limits, 1397 assignments. - candid: caltab Distance constraints: -2.99 A: 63 6.5% 3.00-3.99 A: 356 36.6% 4.00-4.99 A: 462 47.5% 5.00-5.99 A: 91 9.4% 6.00- A: 0 0.0% All: 972 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 284 of 3793 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.76E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/0 at lower/upper bound, average 4.26 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 100 upper limits, 156 assignments. - candid: caltab Distance constraints: -2.99 A: 5 5.0% 3.00-3.99 A: 19 19.0% 4.00-4.99 A: 69 69.0% 5.00-5.99 A: 7 7.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 156 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 522 upper limits, 709 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 972 upper limits, 1397 assignments. - candid: distance unique 338 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 100 upper limits, 156 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 375 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 857 upper limits, 1341 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 246 28.7% 4.00-4.99 A: 485 56.6% 5.00-5.99 A: 106 12.4% 6.00- A: 0 0.0% All: 857 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 857 upper limits, 1341 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 17 s, f = 39.4912. Structure annealed in 17 s, f = 66.7653. Structure annealed in 17 s, f = 45.1931. Structure annealed in 17 s, f = 35.4792. Structure annealed in 16 s, f = 38.5162. Structure annealed in 16 s, f = 38.6656. Structure annealed in 17 s, f = 36.9309. Structure annealed in 16 s, f = 42.4694. Structure annealed in 16 s, f = 36.3857. Structure annealed in 16 s, f = 28.1687. Structure annealed in 16 s, f = 36.5506. Structure annealed in 16 s, f = 53.4244. Structure annealed in 16 s, f = 36.1098. Structure annealed in 17 s, f = 64.9298. Structure annealed in 16 s, f = 62.4218. Structure annealed in 16 s, f = 36.0227. Structure annealed in 17 s, f = 25.8518. Structure annealed in 16 s, f = 67.5412. Structure annealed in 16 s, f = 34.0107. Structure annealed in 16 s, f = 44.7402. Structure annealed in 17 s, f = 34.8087. Structure annealed in 17 s, f = 29.7356. Structure annealed in 17 s, f = 26.7104. Structure annealed in 16 s, f = 33.9262. Structure annealed in 16 s, f = 42.9781. Structure annealed in 16 s, f = 30.6705. Structure annealed in 17 s, f = 37.4940. Structure annealed in 16 s, f = 41.0324. Structure annealed in 16 s, f = 30.3552. Structure annealed in 16 s, f = 28.0811. Structure annealed in 17 s, f = 71.2472. Structure annealed in 16 s, f = 39.4464. Structure annealed in 16 s, f = 29.1295. Structure annealed in 16 s, f = 52.1103. Structure annealed in 16 s, f = 42.8090. Structure annealed in 16 s, f = 41.6488. Structure annealed in 17 s, f = 68.7236. Structure annealed in 16 s, f = 44.8554. Structure annealed in 17 s, f = 38.0218. Structure annealed in 17 s, f = 97.0822. Structure annealed in 16 s, f = 30.3290. Structure annealed in 17 s, f = 66.9169. Structure annealed in 17 s, f = 41.5860. Structure annealed in 17 s, f = 52.6880. Structure annealed in 17 s, f = 37.3910. Structure annealed in 16 s, f = 30.4254. Structure annealed in 17 s, f = 29.0653. Structure annealed in 17 s, f = 33.7182. Structure annealed in 17 s, f = 43.6900. Structure annealed in 17 s, f = 114.592. Structure annealed in 16 s, f = 42.2963. Structure annealed in 17 s, f = 53.6602. Structure annealed in 16 s, f = 49.1148. Structure annealed in 16 s, f = 42.6861. Structure annealed in 17 s, f = 94.6633. Structure annealed in 16 s, f = 30.6917. Structure annealed in 17 s, f = 88.8091. Structure annealed in 16 s, f = 41.3038. Structure annealed in 17 s, f = 54.3629. Structure annealed in 16 s, f = 57.6113. Structure annealed in 17 s, f = 44.0801. Structure annealed in 16 s, f = 43.1054. Structure annealed in 17 s, f = 43.2459. Structure annealed in 16 s, f = 37.2528. Structure annealed in 17 s, f = 31.7855. Structure annealed in 16 s, f = 31.8124. Structure annealed in 17 s, f = 36.7886. Structure annealed in 16 s, f = 27.6968. Structure annealed in 17 s, f = 55.9687. Structure annealed in 16 s, f = 36.9658. Structure annealed in 16 s, f = 29.2920. Structure annealed in 16 s, f = 49.6539. Structure annealed in 17 s, f = 42.5671. Structure annealed in 16 s, f = 32.5234. Structure annealed in 16 s, f = 27.0112. Structure annealed in 16 s, f = 30.2330. Structure annealed in 16 s, f = 32.5955. Structure annealed in 17 s, f = 37.8312. Structure annealed in 16 s, f = 32.5256. Structure annealed in 17 s, f = 50.8192. Structure annealed in 16 s, f = 29.9807. Structure annealed in 16 s, f = 60.3563. Structure annealed in 17 s, f = 35.3812. Structure annealed in 16 s, f = 31.8664. Structure annealed in 16 s, f = 37.1353. Structure annealed in 17 s, f = 54.6038. Structure annealed in 16 s, f = 29.9994. Structure annealed in 17 s, f = 44.3564. Structure annealed in 16 s, f = 42.4168. Structure annealed in 17 s, f = 65.3207. Structure annealed in 17 s, f = 40.1130. Structure annealed in 16 s, f = 34.4962. Structure annealed in 16 s, f = 36.0186. Structure annealed in 17 s, f = 59.0354. Structure annealed in 17 s, f = 39.9249. Structure annealed in 17 s, f = 35.0497. Structure annealed in 16 s, f = 48.3730. Structure annealed in 17 s, f = 111.531. Structure annealed in 16 s, f = 37.6060. Structure annealed in 16 s, f = 71.2029. 100 structures finished in 84 s (0 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 25.85 50 41.1 0.95 22 22.3 0.40 15 191.9 15.08 2 26.71 47 42.0 1.05 28 23.1 0.39 16 204.7 17.40 3 27.01 57 42.2 1.09 25 22.8 0.39 10 155.7 15.89 4 27.70 57 41.3 1.29 24 22.8 0.38 16 192.4 19.76 5 28.08 53 43.0 0.99 27 24.6 0.39 19 199.1 15.14 6 28.17 51 39.2 1.01 29 22.6 0.55 14 236.6 26.40 7 29.07 62 46.6 0.99 23 24.3 0.43 14 165.3 14.36 8 29.13 55 41.8 1.17 31 26.1 0.66 14 167.7 14.69 9 29.29 61 44.2 0.94 25 28.1 0.59 18 169.1 14.31 10 29.74 52 39.8 0.96 33 26.7 0.48 15 230.2 34.81 11 29.98 58 47.5 0.96 26 24.6 0.36 13 164.1 17.21 12 30.00 54 44.9 1.12 24 23.3 0.49 11 170.3 15.50 13 30.23 58 44.7 1.05 24 24.9 0.42 12 146.1 11.22 14 30.33 55 44.8 1.23 22 23.3 0.56 19 187.0 14.40 15 30.36 61 45.0 1.44 25 25.5 0.37 16 205.0 19.28 16 30.43 63 46.4 1.18 23 21.4 0.50 14 154.1 16.03 17 30.67 61 45.0 1.00 27 25.5 0.45 15 202.0 17.92 18 30.69 50 43.8 1.02 23 23.5 0.45 16 228.1 26.33 19 31.79 57 45.0 1.08 35 27.7 0.39 15 224.6 27.35 20 31.81 52 44.3 1.12 26 26.8 0.39 12 204.1 17.87 Ave 29.35 56 43.6 1.08 26 24.5 0.45 15 189.9 18.55 +/- 1.60 4 2.2 0.13 3 1.8 0.08 2 26.8 5.65 Min 25.85 47 39.2 0.94 22 21.4 0.36 10 146.1 11.22 Max 31.81 63 47.5 1.44 35 28.1 0.66 19 236.6 34.81 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 857 upper limits, 1341 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 446 with multiple volume contributions : 192 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 368 with assignment : 639 with unique assignment : 485 with multiple assignment : 154 with reference assignment : 588 with identical reference assignment : 427 with compatible reference assignment : 105 with incompatible reference assignment : 29 with additional reference assignment : 27 with additional assignment : 78 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 6.9 HA ASN 38 4.6 HN PHE 41 5.0 HN LEU 45 3.0 HG3 PRO 46 3.7 HB3 HIS 51 2.6 HN LYS+ 67 3.9 HN HIS 75 3.0 HB3 GLN 81 4.7 HN GLU- 85 5.0 HN ALA 92 3.6 HN ALA 96 3.9 HN GLY 97 4.1 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 782 with multiple volume contributions : 332 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 555 with assignment : 1237 with unique assignment : 902 with multiple assignment : 335 with reference assignment : 1128 with identical reference assignment : 784 with compatible reference assignment : 244 with incompatible reference assignment : 52 with additional reference assignment : 48 with additional assignment : 157 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 4.0 HA GLU- 40 5.0 HB2 ASP- 44 3.0 QD2 LEU 54 2.8 HA ASN 65 2.6 HG LEU 79 3.8 HA TYR 87 3.0 HG2 GLU- 93 4.0 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 77 with multiple volume contributions : 43 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 82 with multiple assignment : 37 with reference assignment : 93 with identical reference assignment : 58 with compatible reference assignment : 22 with incompatible reference assignment : 9 with additional reference assignment : 4 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1202 of 3742 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.92E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2265 of 3742 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.36E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 275 of 3742 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3742 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1160 of 3632 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.93E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 517 upper limits added, 0/11 at lower/upper bound, average 4.40 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 517 upper limits, 664 assignments. - candid: caltab Distance constraints: -2.99 A: 3 0.6% 3.00-3.99 A: 127 24.6% 4.00-4.99 A: 304 58.8% 5.00-5.99 A: 83 16.1% 6.00- A: 0 0.0% All: 517 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2203 of 3632 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 962 upper limits added, 5/44 at lower/upper bound, average 4.28 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 962 upper limits, 1281 assignments. - candid: caltab Distance constraints: -2.99 A: 40 4.2% 3.00-3.99 A: 280 29.1% 4.00-4.99 A: 480 49.9% 5.00-5.99 A: 162 16.8% 6.00- A: 0 0.0% All: 962 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 269 of 3632 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/0 at lower/upper bound, average 4.41 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 100 upper limits, 141 assignments. - candid: caltab Distance constraints: -2.99 A: 4 4.0% 3.00-3.99 A: 14 14.0% 4.00-4.99 A: 65 65.0% 5.00-5.99 A: 17 17.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 141 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 517 upper limits, 664 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 962 upper limits, 1281 assignments. - candid: distance unique 342 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 100 upper limits, 141 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: distance multiple 412 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 800 upper limits, 1134 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 159 19.9% 4.00-4.99 A: 437 54.6% 5.00-5.99 A: 191 23.9% 6.00- A: 0 0.0% All: 800 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 800 upper limits, 1134 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 15 s, f = 10.9393. Structure annealed in 15 s, f = 19.9915. Structure annealed in 15 s, f = 12.2706. Structure annealed in 16 s, f = 31.0753. Structure annealed in 15 s, f = 17.4666. Structure annealed in 15 s, f = 11.4330. Structure annealed in 16 s, f = 21.2674. Structure annealed in 15 s, f = 47.9262. Structure annealed in 15 s, f = 14.2438. Structure annealed in 15 s, f = 21.0196. Structure annealed in 15 s, f = 14.3964. Structure annealed in 15 s, f = 14.4503. Structure annealed in 15 s, f = 11.0222. Structure annealed in 15 s, f = 15.7099. Structure annealed in 15 s, f = 12.9284. Structure annealed in 15 s, f = 23.2482. Structure annealed in 15 s, f = 29.3405. Structure annealed in 15 s, f = 11.7939. Structure annealed in 16 s, f = 21.5787. Structure annealed in 15 s, f = 16.4470. Structure annealed in 16 s, f = 12.0163. Structure annealed in 15 s, f = 17.6287. Structure annealed in 15 s, f = 12.7251. Structure annealed in 15 s, f = 10.3600. Structure annealed in 16 s, f = 60.3676. Structure annealed in 16 s, f = 24.9555. Structure annealed in 16 s, f = 11.3635. Structure annealed in 16 s, f = 37.1247. Structure annealed in 15 s, f = 43.8283. Structure annealed in 15 s, f = 13.7857. Structure annealed in 16 s, f = 50.7535. Structure annealed in 15 s, f = 18.5798. Structure annealed in 16 s, f = 70.0477. Structure annealed in 16 s, f = 31.0090. Structure annealed in 15 s, f = 10.6401. Structure annealed in 15 s, f = 17.8593. Structure annealed in 15 s, f = 24.7306. Structure annealed in 15 s, f = 22.0327. Structure annealed in 15 s, f = 36.3780. Structure annealed in 15 s, f = 36.5965. Structure annealed in 16 s, f = 88.7096. Structure annealed in 15 s, f = 26.6858. Structure annealed in 15 s, f = 13.3191. Structure annealed in 15 s, f = 20.6854. Structure annealed in 16 s, f = 12.6231. Structure annealed in 15 s, f = 12.7863. Structure annealed in 15 s, f = 25.0599. Structure annealed in 15 s, f = 19.4178. Structure annealed in 15 s, f = 23.7022. Structure annealed in 15 s, f = 20.6098. Structure annealed in 15 s, f = 14.0893. Structure annealed in 15 s, f = 15.3470. Structure annealed in 15 s, f = 20.8819. Structure annealed in 16 s, f = 26.9394. Structure annealed in 16 s, f = 52.6129. Structure annealed in 16 s, f = 20.7211. Structure annealed in 15 s, f = 15.9027. Structure annealed in 15 s, f = 18.2415. Structure annealed in 15 s, f = 19.4973. Structure annealed in 16 s, f = 55.4258. Structure annealed in 15 s, f = 29.1086. Structure annealed in 15 s, f = 21.6050. Structure annealed in 15 s, f = 22.2029. Structure annealed in 15 s, f = 47.8209. Structure annealed in 16 s, f = 77.1852. Structure annealed in 15 s, f = 12.2823. Structure annealed in 16 s, f = 107.477. Structure annealed in 15 s, f = 20.6262. Structure annealed in 15 s, f = 9.74704. Structure annealed in 15 s, f = 23.7682. Structure annealed in 16 s, f = 13.0686. Structure annealed in 16 s, f = 31.9274. Structure annealed in 15 s, f = 19.9720. Structure annealed in 15 s, f = 18.1866. Structure annealed in 15 s, f = 15.3547. Structure annealed in 15 s, f = 14.5430. Structure annealed in 15 s, f = 38.5521. Structure annealed in 16 s, f = 35.2204. Structure annealed in 15 s, f = 16.2150. Structure annealed in 15 s, f = 13.4026. Structure annealed in 15 s, f = 10.6733. Structure annealed in 15 s, f = 22.4865. Structure annealed in 15 s, f = 28.2735. Structure annealed in 15 s, f = 23.8524. Structure annealed in 15 s, f = 23.1762. Structure annealed in 15 s, f = 16.6435. Structure annealed in 15 s, f = 17.2822. Structure annealed in 15 s, f = 7.57364. Structure annealed in 15 s, f = 13.5867. Structure annealed in 15 s, f = 15.4550. Structure annealed in 15 s, f = 17.3701. Structure annealed in 15 s, f = 11.1910. Structure annealed in 15 s, f = 11.8361. Structure annealed in 15 s, f = 19.4063. Structure annealed in 16 s, f = 19.7559. Structure annealed in 15 s, f = 13.8751. Structure annealed in 15 s, f = 45.7136. Structure annealed in 14 s, f = 11.9364. Structure annealed in 15 s, f = 22.4561. Structure annealed in 14 s, f = 133.887. 100 structures finished in 78 s (0 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.57 66 17.0 0.50 8 12.4 0.27 5 86.3 11.49 2 9.75 74 20.7 0.56 6 14.5 0.32 3 88.6 10.81 3 10.36 75 20.0 0.79 9 12.8 0.41 12 132.9 8.88 4 10.64 70 21.4 0.70 4 13.3 0.45 8 124.0 19.15 5 10.67 76 21.3 0.95 8 13.5 0.30 6 112.4 19.32 6 10.94 71 17.6 0.57 6 12.0 0.26 9 179.4 27.91 7 11.02 91 24.8 0.59 8 14.3 0.34 4 97.2 11.64 8 11.19 76 20.8 0.55 12 15.7 0.25 13 154.1 20.99 9 11.36 84 24.0 0.67 9 11.1 0.36 5 91.7 11.93 10 11.43 79 22.9 0.67 8 13.4 0.59 10 112.0 8.21 11 11.79 88 22.9 0.64 8 17.1 0.37 8 129.7 12.59 12 11.84 71 23.2 0.69 6 12.9 0.37 8 123.9 9.89 13 11.94 82 24.0 0.81 6 13.2 0.48 6 106.8 9.08 14 12.02 63 21.4 0.78 13 12.4 0.43 7 112.4 13.06 15 12.27 79 24.5 0.69 9 14.2 0.32 5 119.5 15.52 16 12.28 74 21.2 0.76 10 15.4 0.49 9 150.0 21.28 17 12.62 82 21.7 1.01 10 16.3 0.51 13 158.2 14.20 18 12.73 78 22.1 0.79 13 14.2 0.58 8 128.4 11.91 19 12.79 83 24.0 0.81 9 14.2 0.31 9 147.9 14.22 20 12.93 67 19.1 0.82 6 14.1 0.26 9 183.0 26.79 Ave 11.41 76 21.7 0.72 8 13.9 0.38 8 126.9 14.94 +/- 1.23 7 2.1 0.13 2 1.4 0.10 3 27.4 5.63 Min 7.57 63 17.0 0.50 4 11.1 0.25 3 86.3 8.21 Max 12.93 91 24.8 1.01 13 17.1 0.59 13 183.0 27.91 Overview file "cycle5.ovw" written. DG coordinate file "cycle5.cor" written, 20 conformers. =================== CANDID cycle 6 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle5.cor DG coordinate file "cycle5.cor" read, 20 conformers. - candid: read upl cycle5.upl Distance constraint file "cycle5.upl" read, 800 upper limits, 1134 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 475 with multiple volume contributions : 163 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 366 with assignment : 641 with unique assignment : 506 with multiple assignment : 135 with reference assignment : 588 with identical reference assignment : 443 with compatible reference assignment : 89 with incompatible reference assignment : 29 with additional reference assignment : 27 with additional assignment : 80 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 6.9 HA ASN 38 4.3 HN PHE 41 5.0 HN LEU 45 3.0 HG3 PRO 46 3.7 HB3 HIS 51 2.6 HN LYS+ 67 3.0 HN HIS 75 3.0 HB3 GLN 81 4.3 HN GLU- 85 4.9 HN ALA 92 3.3 HN ALA 96 4.0 HN GLY 97 4.0 HN TYR 101 3.9 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 834 with multiple volume contributions : 280 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 557 with assignment : 1235 with unique assignment : 945 with multiple assignment : 290 with reference assignment : 1128 with identical reference assignment : 810 with compatible reference assignment : 214 with incompatible reference assignment : 56 with additional reference assignment : 48 with additional assignment : 155 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.0 HA GLU- 40 4.9 HB2 ASP- 44 2.9 QD1 LEU 50 2.6 QD2 LEU 54 2.9 HA ASN 65 2.7 HG LEU 79 3.8 HA LEU 82 2.8 HA TYR 87 3.0 HG2 GLU- 93 4.4 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 81 with multiple volume contributions : 39 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 108 with assignment : 119 with unique assignment : 85 with multiple assignment : 34 with reference assignment : 93 with identical reference assignment : 59 with compatible reference assignment : 21 with incompatible reference assignment : 9 with additional reference assignment : 4 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1167 of 3611 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 7.55E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2178 of 3611 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.21E+08 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 266 of 3611 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 3.46E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3611 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1128 of 3524 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.84E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 522 upper limits added, 0/50 at lower/upper bound, average 4.67 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 522 upper limits, 637 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 59 11.3% 4.00-4.99 A: 299 57.3% 5.00-5.99 A: 164 31.4% 6.00- A: 0 0.0% All: 522 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2134 of 3524 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 971 upper limits added, 0/172 at lower/upper bound, average 4.66 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 971 upper limits, 1221 assignments. - candid: caltab Distance constraints: -2.99 A: 17 1.8% 3.00-3.99 A: 171 17.6% 4.00-4.99 A: 407 41.9% 5.00-5.99 A: 376 38.7% 6.00- A: 0 0.0% All: 971 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 262 of 3524 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.17E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 101 upper limits added, 0/18 at lower/upper bound, average 4.84 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 101 upper limits, 135 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 11 10.9% 4.00-4.99 A: 43 42.6% 5.00-5.99 A: 46 45.5% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 135 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 522 upper limits, 637 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 971 upper limits, 1221 assignments. - candid: distance unique 360 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 101 upper limits, 135 assignments. - candid: distance unique 27 duplicate distance constraints deleted. - candid: distance multiple 459 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 748 upper limits, 989 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.8% 3.00-3.99 A: 74 9.9% 4.00-4.99 A: 295 39.4% 5.00-5.99 A: 373 49.9% 6.00- A: 0 0.0% All: 748 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 748 upper limits, 989 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 15 s, f = 11.6926. Structure annealed in 15 s, f = 27.4804. Structure annealed in 15 s, f = 7.97270. Structure annealed in 15 s, f = 29.0427. Structure annealed in 15 s, f = 9.87337. Structure annealed in 14 s, f = 14.3631. Structure annealed in 15 s, f = 14.3315. Structure annealed in 15 s, f = 25.2024. Structure annealed in 15 s, f = 13.1520. Structure annealed in 15 s, f = 24.5566. Structure annealed in 14 s, f = 16.9071. Structure annealed in 15 s, f = 22.7314. Structure annealed in 15 s, f = 12.1980. Structure annealed in 15 s, f = 19.1576. Structure annealed in 15 s, f = 90.8475. Structure annealed in 15 s, f = 10.3369. Structure annealed in 15 s, f = 24.1303. Structure annealed in 14 s, f = 12.8737. Structure annealed in 14 s, f = 8.10678. Structure annealed in 15 s, f = 17.3768. Structure annealed in 15 s, f = 16.3480. Structure annealed in 15 s, f = 7.91999. Structure annealed in 15 s, f = 8.58378. Structure annealed in 15 s, f = 8.16641. Structure annealed in 15 s, f = 13.6136. Structure annealed in 15 s, f = 9.84178. Structure annealed in 14 s, f = 8.31822. Structure annealed in 15 s, f = 18.7350. Structure annealed in 15 s, f = 8.50575. Structure annealed in 15 s, f = 8.50089. Structure annealed in 15 s, f = 8.43987. Structure annealed in 15 s, f = 37.7866. Structure annealed in 14 s, f = 8.84516. Structure annealed in 14 s, f = 7.17471. Structure annealed in 15 s, f = 61.1812. Structure annealed in 15 s, f = 55.4543. Structure annealed in 15 s, f = 16.4077. Structure annealed in 14 s, f = 10.6193. Structure annealed in 15 s, f = 11.6824. Structure annealed in 15 s, f = 8.19804. Structure annealed in 14 s, f = 8.62331. Structure annealed in 15 s, f = 17.5382. Structure annealed in 15 s, f = 12.6938. Structure annealed in 15 s, f = 15.1822. Structure annealed in 15 s, f = 8.12048. Structure annealed in 15 s, f = 17.4287. Structure annealed in 15 s, f = 51.0491. Structure annealed in 15 s, f = 32.5421. Structure annealed in 15 s, f = 10.8307. Structure annealed in 15 s, f = 16.2138. Structure annealed in 15 s, f = 27.2879. Structure annealed in 15 s, f = 29.5421. Structure annealed in 15 s, f = 15.6482. Structure annealed in 14 s, f = 8.93614. Structure annealed in 15 s, f = 27.5753. Structure annealed in 15 s, f = 22.7749. Structure annealed in 14 s, f = 9.25634. Structure annealed in 15 s, f = 33.0152. Structure annealed in 15 s, f = 12.7878. Structure annealed in 14 s, f = 9.92396. Structure annealed in 15 s, f = 13.3584. Structure annealed in 14 s, f = 9.10666. Structure annealed in 15 s, f = 16.4907. Structure annealed in 15 s, f = 32.5649. Structure annealed in 15 s, f = 8.41193. Structure annealed in 15 s, f = 9.59274. Structure annealed in 15 s, f = 35.4523. Structure annealed in 15 s, f = 10.3326. Structure annealed in 15 s, f = 44.6381. Structure annealed in 15 s, f = 18.2372. Structure annealed in 15 s, f = 12.7398. Structure annealed in 15 s, f = 12.8970. Structure annealed in 15 s, f = 14.0432. Structure annealed in 15 s, f = 7.68247. Structure annealed in 15 s, f = 59.0604. Structure annealed in 14 s, f = 14.1184. Structure annealed in 15 s, f = 32.5198. Structure annealed in 15 s, f = 12.0160. Structure annealed in 14 s, f = 11.7512. Structure annealed in 15 s, f = 60.7724. Structure annealed in 15 s, f = 10.4883. Structure annealed in 15 s, f = 16.3982. Structure annealed in 14 s, f = 32.8944. Structure annealed in 15 s, f = 10.5540. Structure annealed in 15 s, f = 20.8548. Structure annealed in 15 s, f = 12.2421. Structure annealed in 14 s, f = 10.4464. Structure annealed in 15 s, f = 13.5730. Structure annealed in 15 s, f = 12.0471. Structure annealed in 15 s, f = 8.55678. Structure annealed in 15 s, f = 34.2195. Structure annealed in 15 s, f = 11.4779. Structure annealed in 15 s, f = 27.1775. Structure annealed in 15 s, f = 21.3455. Structure annealed in 15 s, f = 41.2334. Structure annealed in 15 s, f = 7.24861. Structure annealed in 15 s, f = 27.5677. Structure annealed in 13 s, f = 28.7216. Structure annealed in 15 s, f = 20.1221. Structure annealed in 13 s, f = 9.00394. 100 structures finished in 74 s (0 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 7.17 31 11.5 1.39 2 7.9 0.22 8 100.5 6.97 2 7.25 37 12.9 1.37 3 7.1 0.27 7 92.5 8.84 3 7.68 40 13.4 1.31 6 8.0 0.26 6 72.6 7.40 4 7.92 44 13.6 1.45 5 7.8 0.27 4 86.1 10.56 5 7.97 37 13.4 1.35 2 7.4 0.29 4 79.0 9.46 6 8.11 30 12.4 1.30 5 7.1 0.26 5 92.5 11.40 7 8.12 42 14.1 1.38 1 8.8 0.35 3 76.5 9.15 8 8.17 44 13.5 1.32 3 9.8 0.29 5 70.1 10.16 9 8.20 38 13.7 1.48 5 8.3 0.30 4 70.7 8.11 10 8.32 33 12.3 1.31 5 10.3 0.32 7 80.5 10.43 11 8.41 48 14.2 1.28 3 9.7 0.23 5 96.5 14.95 12 8.44 36 13.7 1.30 4 7.2 0.25 6 89.7 8.15 13 8.50 45 14.0 1.39 5 9.1 0.25 6 104.9 9.87 14 8.51 41 13.6 1.33 5 9.2 0.34 6 80.2 9.69 15 8.56 45 14.1 1.29 4 9.2 0.29 6 83.3 7.82 16 8.58 37 13.6 1.34 7 7.8 0.33 5 109.9 12.97 17 8.62 40 13.0 1.37 8 9.6 0.32 6 115.6 10.33 18 8.85 45 15.0 1.37 3 7.8 0.26 8 93.9 9.21 19 8.94 37 13.0 1.29 6 10.0 0.40 8 94.2 9.90 20 9.00 39 13.2 1.30 4 9.5 0.50 7 119.2 18.33 Ave 8.27 39 13.4 1.35 4 8.6 0.30 6 90.4 10.18 +/- 0.48 5 0.7 0.05 2 1.0 0.06 1 14.0 2.60 Min 7.17 30 11.5 1.28 1 7.1 0.22 3 70.1 6.97 Max 9.00 48 15.0 1.48 8 10.3 0.50 8 119.2 18.33 Overview file "cycle6.ovw" written. DG coordinate file "cycle6.cor" written, 20 conformers. =================== CANDID cycle 7 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle6.cor DG coordinate file "cycle6.cor" read, 20 conformers. - candid: read upl cycle6.upl Distance constraint file "cycle6.upl" read, 748 upper limits, 989 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks n15no.peaks Peak list "n15no.peaks" read, 1007 peaks, 588 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13no.peaks append *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1792 peaks, 1128 assignments. - candid:loadlists: read prot bc019267.prot unknown=warn append Chemical shift list "bc019267.prot" read, 661 chemical shifts. - candid:loadlists: read peaks c13noar.peaks append Peak list "c13noar.peaks" read, 227 peaks, 93 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3026 peaks set. - candid:loadlists: peaks select none 0 of 3026 peaks, 0 of 3026 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3026 peaks deleted. - candid:loadlists: peaks select "! *, *" 3026 of 3026 peaks, 3026 of 3026 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 : 1007 with diagonal assignment : 77 without assignment possibility : 292 with one assignment possibility : 60 with multiple assignment possibilities : 578 with given assignment possibilities : 0 with unique volume contribution : 636 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1007 without assignment : 382 with assignment : 625 with unique assignment : 625 with multiple assignment : 0 with reference assignment : 588 with identical reference assignment : 504 with compatible reference assignment : 0 with incompatible reference assignment : 53 with additional reference assignment : 31 with additional assignment : 68 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 6.1 HA ASN 38 4.5 HN PHE 41 4.5 HN LEU 45 3.0 HG3 PRO 46 4.1 HB3 HIS 51 3.0 HN ARG+ 58 2.9 HN LYS+ 67 3.0 HN HIS 75 2.7 HB3 GLN 81 4.8 HN GLU- 85 4.3 HN ALA 92 3.3 HN ALA 95 2.8 HN ALA 96 5.8 HN GLY 97 3.9 HN TYR 101 3.6 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 1101 with multiple volume contributions : 0 eliminated by violation filter : 13 Peaks: selected : 1792 without assignment : 572 with assignment : 1220 with unique assignment : 1220 with multiple assignment : 0 with reference assignment : 1128 with identical reference assignment : 986 with compatible reference assignment : 0 with incompatible reference assignment : 89 with additional reference assignment : 53 with additional assignment : 145 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.3 HA GLU- 40 3.6 HB2 ASP- 44 2.7 HA ASN 65 2.6 HG LEU 79 3.8 HA TYR 87 3.0 QD TYR 87 2.5 HG2 GLU- 93 3.5 HA ARG+ 94 2.5 HA ALA 96 2.5 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 119 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 227 without assignment : 111 with assignment : 116 with unique assignment : 116 with multiple assignment : 0 with reference assignment : 93 with identical reference assignment : 76 with compatible reference assignment : 0 with incompatible reference assignment : 12 with additional reference assignment : 5 with additional assignment : 28 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.4 HE1 HIS 75 2.6 QE TYR 87 2.7 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1007 of 3026 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.29E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 1792 of 3026 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.00E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 227 of 3026 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 4.18E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3026 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1007 of 3026 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1007 peaks, 584 assignments. - candid: write peaks n15no-cycle7-ref.peaks reference Peak list "n15no-cycle7-ref.peaks" written, 1007 peaks, 588 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.86E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 507 upper limits added, 0/50 at lower/upper bound, average 4.66 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 507 upper limits, 507 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 58 11.4% 4.00-4.99 A: 294 58.0% 5.00-5.99 A: 155 30.6% 6.00- A: 0 0.0% All: 507 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 1792 of 3026 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1792 peaks, 1154 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1792 peaks, 1128 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.00E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 951 upper limits added, 0/179 at lower/upper bound, average 4.69 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 951 upper limits, 951 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.4% 3.00-3.99 A: 160 16.8% 4.00-4.99 A: 393 41.3% 5.00-5.99 A: 385 40.5% 6.00- A: 0 0.0% All: 951 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 227 of 3026 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 108 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 93 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.82E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 95 upper limits added, 0/8 at lower/upper bound, average 4.69 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 95 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 12 12.6% 4.00-4.99 A: 49 51.6% 5.00-5.99 A: 33 34.7% 6.00- A: 0 0.0% All: 95 100.0% - candid: distance delete 95 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 507 upper limits, 507 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 951 upper limits, 951 assignments. - candid: distance unique 433 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 95 upper limits, 95 assignments. - candid: distance unique 41 duplicate distance constraints deleted. - candid: distance multiple 399 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 680 upper limits, 680 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 68 10.0% 4.00-4.99 A: 288 42.4% 5.00-5.99 A: 318 46.8% 6.00- A: 0 0.0% All: 680 100.0% - CANDID:ANNEAL: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - CANDID:ANNEAL: read upl cycle7.upl Distance constraint file "cycle7.upl" read, 680 upper limits, 680 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 13 s, f = 8.93763. Structure annealed in 13 s, f = 7.30981. Structure annealed in 13 s, f = 4.73637. Structure annealed in 14 s, f = 4.09525. Structure annealed in 13 s, f = 9.64927. Structure annealed in 13 s, f = 14.7289. Structure annealed in 13 s, f = 15.8753. Structure annealed in 13 s, f = 12.7160. Structure annealed in 13 s, f = 6.68972. Structure annealed in 13 s, f = 6.07092. Structure annealed in 13 s, f = 9.00309. Structure annealed in 13 s, f = 15.8046. Structure annealed in 14 s, f = 84.8361. Structure annealed in 13 s, f = 17.9545. Structure annealed in 13 s, f = 8.96744. Structure annealed in 13 s, f = 8.51609. Structure annealed in 13 s, f = 19.9937. Structure annealed in 13 s, f = 38.8590. Structure annealed in 14 s, f = 74.8584. Structure annealed in 13 s, f = 6.01992. Structure annealed in 14 s, f = 6.49562. Structure annealed in 14 s, f = 40.1563. Structure annealed in 13 s, f = 4.00133. Structure annealed in 13 s, f = 6.01293. Structure annealed in 14 s, f = 47.1559. Structure annealed in 13 s, f = 13.1104. Structure annealed in 13 s, f = 21.5628. Structure annealed in 14 s, f = 10.7996. Structure annealed in 13 s, f = 6.56406. Structure annealed in 13 s, f = 9.00929. Structure annealed in 13 s, f = 13.0405. Structure annealed in 13 s, f = 7.03177. Structure annealed in 13 s, f = 7.13796. Structure annealed in 14 s, f = 55.7631. Structure annealed in 14 s, f = 81.5872. Structure annealed in 13 s, f = 7.75565. Structure annealed in 14 s, f = 12.2962. Structure annealed in 13 s, f = 19.5714. Structure annealed in 14 s, f = 6.11861. Structure annealed in 14 s, f = 53.0464. Structure annealed in 13 s, f = 9.34148. Structure annealed in 13 s, f = 8.52894. Structure annealed in 14 s, f = 16.0437. Structure annealed in 14 s, f = 6.86169. Structure annealed in 14 s, f = 28.2210. Structure annealed in 13 s, f = 8.25685. Structure annealed in 14 s, f = 12.9242. Structure annealed in 13 s, f = 13.0575. Structure annealed in 13 s, f = 9.19767. Structure annealed in 13 s, f = 12.9371. Structure annealed in 13 s, f = 13.6983. Structure annealed in 13 s, f = 8.97390. Structure annealed in 14 s, f = 4.43851. Structure annealed in 13 s, f = 11.7371. Structure annealed in 13 s, f = 9.66112. Structure annealed in 13 s, f = 4.77244. Structure annealed in 13 s, f = 13.3343. Structure annealed in 13 s, f = 5.50675. Structure annealed in 13 s, f = 14.5920. Structure annealed in 13 s, f = 14.0137. Structure annealed in 13 s, f = 6.11187. Structure annealed in 13 s, f = 5.61422. Structure annealed in 13 s, f = 19.2225. Structure annealed in 13 s, f = 42.0017. Structure annealed in 13 s, f = 5.83619. Structure annealed in 13 s, f = 8.42727. Structure annealed in 13 s, f = 10.0724. Structure annealed in 13 s, f = 9.56286. Structure annealed in 14 s, f = 68.9366. Structure annealed in 13 s, f = 4.47370. Structure annealed in 14 s, f = 18.1664. Structure annealed in 13 s, f = 10.3392. Structure annealed in 14 s, f = 38.9430. Structure annealed in 14 s, f = 36.1313. Structure annealed in 14 s, f = 53.4347. Structure annealed in 13 s, f = 10.0953. Structure annealed in 14 s, f = 14.2840. Structure annealed in 13 s, f = 11.0153. Structure annealed in 13 s, f = 45.6826. Structure annealed in 13 s, f = 3.70136. Structure annealed in 14 s, f = 41.6063. Structure annealed in 13 s, f = 14.0924. Structure annealed in 13 s, f = 7.89998. Structure annealed in 14 s, f = 22.7428. Structure annealed in 14 s, f = 55.7742. Structure annealed in 14 s, f = 7.68492. Structure annealed in 13 s, f = 7.45230. Structure annealed in 13 s, f = 7.33571. Structure annealed in 13 s, f = 6.26576. Structure annealed in 13 s, f = 5.52126. Structure annealed in 14 s, f = 14.1832. Structure annealed in 13 s, f = 10.9055. Structure annealed in 13 s, f = 8.36279. Structure annealed in 13 s, f = 10.0552. Structure annealed in 13 s, f = 3.41424. Structure annealed in 14 s, f = 45.0132. Structure annealed in 14 s, f = 16.6033. Structure annealed in 12 s, f = 43.8941. Structure annealed in 13 s, f = 31.0750. Structure annealed in 12 s, f = 22.2831. 100 structures finished in 68 s (0 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 3.41 25 7.9 0.82 2 4.9 0.27 0 60.0 4.48 2 3.70 25 8.1 0.83 3 5.5 0.24 2 69.7 7.17 3 4.00 33 9.0 0.83 2 5.8 0.24 2 59.2 5.93 4 4.10 29 9.0 0.83 1 5.0 0.20 2 61.3 6.60 5 4.44 30 9.7 0.81 2 6.7 0.32 1 54.9 5.37 6 4.47 30 9.7 0.86 1 4.7 0.20 6 90.5 8.02 7 4.74 34 9.6 0.83 3 6.3 0.30 5 76.8 8.02 8 4.77 34 10.8 0.81 4 7.2 0.26 3 60.6 7.00 9 5.51 36 11.2 0.83 3 8.1 0.25 6 77.5 13.02 10 5.52 37 11.4 0.82 5 7.3 0.24 4 71.7 10.23 11 5.61 35 11.4 0.81 5 7.7 0.34 1 65.9 5.04 12 5.84 39 10.7 0.80 6 8.4 0.24 6 96.5 9.76 13 6.01 46 13.4 0.80 2 8.1 0.24 2 69.0 8.63 14 6.02 35 10.6 0.80 5 6.9 0.38 4 77.8 12.71 15 6.07 37 11.4 0.87 4 7.8 0.36 4 91.5 14.09 16 6.11 33 11.1 0.82 6 9.4 0.29 5 87.6 6.77 17 6.11 40 12.0 0.83 1 7.4 0.20 4 95.9 11.32 18 6.27 37 12.2 0.83 3 8.0 0.42 1 61.8 6.23 19 6.50 38 12.3 0.82 3 9.1 0.29 7 121.8 8.60 20 6.56 42 13.6 0.81 5 9.8 0.25 3 69.0 6.96 Ave 5.29 35 10.7 0.82 3 7.2 0.28 3 76.0 8.30 +/- 0.97 5 1.5 0.02 2 1.4 0.06 2 16.4 2.69 Min 3.41 25 7.9 0.80 1 4.7 0.20 0 54.9 4.48 Max 6.56 46 13.6 0.87 6 9.8 0.42 7 121.8 14.09 Overview file "cycle7.ovw" written. DG coordinate file "cycle7.cor" written, 20 conformers. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 09-Jan-2005 16:00:03