09-Jan-2005 16:02:32 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 39282). Structure annealed in 29 s, f = 165.147. Structure annealed in 29 s, f = 174.813. Structure annealed in 29 s, f = 140.196. Structure annealed in 29 s, f = 175.279. Structure annealed in 29 s, f = 170.580. Structure annealed in 29 s, f = 187.149. Structure annealed in 28 s, f = 219.363. Structure annealed in 29 s, f = 156.216. Structure annealed in 28 s, f = 145.748. Structure annealed in 29 s, f = 217.347. Structure annealed in 29 s, f = 168.713. Structure annealed in 29 s, f = 189.391. Structure annealed in 28 s, f = 180.247. Structure annealed in 29 s, f = 141.110. Structure annealed in 29 s, f = 141.464. Structure annealed in 29 s, f = 191.239. Structure annealed in 29 s, f = 207.828. Structure annealed in 29 s, f = 182.025. Structure annealed in 29 s, f = 186.942. Structure annealed in 28 s, f = 180.706. Structure annealed in 29 s, f = 158.985. Structure annealed in 28 s, f = 161.854. Structure annealed in 29 s, f = 179.536. Structure annealed in 29 s, f = 161.876. Structure annealed in 29 s, f = 206.216. Structure annealed in 29 s, f = 197.416. Structure annealed in 29 s, f = 181.403. Structure annealed in 29 s, f = 162.887. Structure annealed in 28 s, f = 187.367. Structure annealed in 29 s, f = 186.838. Structure annealed in 29 s, f = 185.177. Structure annealed in 29 s, f = 177.285. Structure annealed in 29 s, f = 136.727. Structure annealed in 28 s, f = 141.279. Structure annealed in 29 s, f = 192.353. Structure annealed in 29 s, f = 151.608. Structure annealed in 28 s, f = 239.629. Structure annealed in 29 s, f = 216.504. Structure annealed in 29 s, f = 146.406. Structure annealed in 29 s, f = 165.294. Structure annealed in 29 s, f = 160.280. Structure annealed in 29 s, f = 129.203. Structure annealed in 29 s, f = 199.508. Structure annealed in 29 s, f = 193.265. Structure annealed in 29 s, f = 163.534. Structure annealed in 28 s, f = 124.062. Structure annealed in 29 s, f = 187.217. Structure annealed in 29 s, f = 236.242. Structure annealed in 28 s, f = 192.471. Structure annealed in 29 s, f = 150.452. Structure annealed in 28 s, f = 188.374. Structure annealed in 29 s, f = 133.767. Structure annealed in 29 s, f = 224.082. Structure annealed in 29 s, f = 173.900. Structure annealed in 28 s, f = 147.868. Structure annealed in 29 s, f = 206.791. Structure annealed in 29 s, f = 169.176. Structure annealed in 29 s, f = 178.527. Structure annealed in 29 s, f = 145.908. Structure annealed in 29 s, f = 231.164. Structure annealed in 28 s, f = 199.782. Structure annealed in 29 s, f = 201.805. Structure annealed in 29 s, f = 177.749. Structure annealed in 29 s, f = 150.493. Structure annealed in 29 s, f = 139.462. Structure annealed in 29 s, f = 197.194. Structure annealed in 29 s, f = 140.134. Structure annealed in 29 s, f = 173.768. Structure annealed in 29 s, f = 181.059. Structure annealed in 29 s, f = 118.470. Structure annealed in 28 s, f = 133.428. Structure annealed in 29 s, f = 162.280. Structure annealed in 28 s, f = 142.128. Structure annealed in 29 s, f = 197.809. Structure annealed in 29 s, f = 216.307. Structure annealed in 29 s, f = 229.133. Structure annealed in 29 s, f = 171.462. Structure annealed in 29 s, f = 223.482. Structure annealed in 29 s, f = 151.219. Structure annealed in 29 s, f = 170.325. Structure annealed in 29 s, f = 183.310. Structure annealed in 29 s, f = 199.340. Structure annealed in 29 s, f = 183.534. Structure annealed in 29 s, f = 217.304. Structure annealed in 28 s, f = 202.736. Structure annealed in 29 s, f = 171.836. Structure annealed in 29 s, f = 146.009. Structure annealed in 28 s, f = 148.016. Structure annealed in 29 s, f = 118.680. Structure annealed in 29 s, f = 162.077. Structure annealed in 29 s, f = 174.997. Structure annealed in 29 s, f = 175.607. Structure annealed in 29 s, f = 162.949. Structure annealed in 29 s, f = 144.217. Structure annealed in 29 s, f = 213.555. Structure annealed in 28 s, f = 181.681. Structure annealed in 28 s, f = 149.954. Structure annealed in 24 s, f = 171.381. Structure annealed in 28 s, f = 146.807. Structure annealed in 24 s, f = 211.611. 100 structures finished in 259 s (2 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 118.47 9 115.0 1.91 76 50.7 0.60 31 357.9 21.63 2 118.68 8 114.6 2.22 90 53.4 0.82 27 331.4 19.64 3 124.06 7 119.6 2.62 79 54.5 0.58 26 343.7 32.24 4 129.20 9 118.9 2.21 90 54.5 0.63 25 408.6 33.11 5 133.43 6 119.9 2.49 96 54.9 0.67 33 435.8 34.78 6 133.77 8 118.6 2.55 96 58.7 0.80 28 455.5 41.01 7 136.72 9 126.4 1.82 113 62.6 0.83 30 377.5 23.25 8 139.46 7 126.8 2.06 114 64.1 0.71 38 486.3 28.92 9 140.13 6 128.1 3.14 103 61.5 0.73 33 444.7 26.76 10 140.20 6 130.0 1.97 108 63.2 0.76 25 403.1 42.65 11 141.11 7 128.7 2.28 94 57.4 0.71 38 494.7 39.93 12 141.28 6 128.6 2.23 83 53.6 0.78 34 448.7 35.39 13 141.46 5 130.3 1.94 109 63.2 0.73 31 423.8 26.32 14 142.13 7 136.3 1.95 93 57.8 0.89 25 401.6 37.55 15 144.22 6 133.7 1.89 90 55.9 0.78 29 504.3 50.57 16 145.75 9 134.9 2.03 104 60.3 0.67 29 472.2 29.92 17 145.91 10 131.5 2.43 93 55.5 0.81 24 365.8 27.04 18 146.01 8 133.7 2.39 105 63.3 0.74 26 323.9 22.24 19 146.40 5 127.0 2.29 104 62.6 0.72 29 482.4 54.36 20 146.81 10 125.5 2.81 112 64.5 0.90 20 308.4 29.23 Ave 137.76 7 126.4 2.26 98 58.6 0.74 29 413.5 32.83 +/- 8.66 2 6.4 0.33 11 4.2 0.09 4 59.4 9.16 Min 118.47 5 114.6 1.82 76 50.7 0.58 20 308.4 19.64 Max 146.81 10 136.3 3.14 114 64.5 0.90 38 504.3 54.36 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 : 213 with multiple volume contributions : 425 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 370 with assignment : 637 with unique assignment : 267 with multiple assignment : 370 with reference assignment : 588 with identical reference assignment : 256 with compatible reference assignment : 280 with incompatible reference assignment : 21 with additional reference assignment : 31 with additional assignment : 80 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 4.1 HN PHE 41 5.0 HN LEU 45 3.0 HG3 PRO 46 4.5 HB3 HIS 51 3.1 HN ALA 57 3.0 HN LYS+ 67 3.0 HN LYS+ 77 2.5 HB3 GLN 81 4.1 HN GLU- 85 5.3 HN ALA 92 3.0 HN ALA 96 3.0 HN GLY 97 4.0 HN TYR 101 4.4 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 : 387 with multiple volume contributions : 727 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 558 with assignment : 1234 with unique assignment : 521 with multiple assignment : 713 with reference assignment : 1128 with identical reference assignment : 484 with compatible reference assignment : 560 with incompatible reference assignment : 37 with additional reference assignment : 47 with additional assignment : 153 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 4.0 HA GLU- 40 5.3 HD3 PRO 43 4.0 HB2 ASP- 44 3.0 HG3 PRO 46 4.7 QD1 LEU 50 2.5 HB3 LYS+ 73 2.5 HG3 LYS+ 73 2.6 HA TYR 87 3.0 HG2 GLU- 93 5.1 HA ALA 96 3.3 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 : 106 with assignment : 121 with unique assignment : 46 with multiple assignment : 75 with reference assignment : 93 with identical reference assignment : 40 with compatible reference assignment : 42 with incompatible reference assignment : 7 with additional reference assignment : 4 with additional assignment : 32 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, 1819 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.73E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3480 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.16E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 411 of 5710 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.07E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 5710 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1617 of 5189 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.34E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 532 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, 532 upper limits, 1136 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 225 42.3% 4.00-4.99 A: 275 51.7% 5.00-5.99 A: 27 5.1% 6.00- A: 0 0.0% All: 532 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3186 of 5189 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.43E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 978 upper limits added, 11/23 at lower/upper bound, average 4.14 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 978 upper limits, 2280 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.9% 3.00-3.99 A: 336 34.4% 4.00-4.99 A: 472 48.3% 5.00-5.99 A: 112 11.5% 6.00- A: 0 0.0% All: 978 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 386 of 5189 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.27E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 101 upper limits added, 0/0 at lower/upper bound, average 4.23 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 101 upper limits, 259 assignments. - candid: caltab Distance constraints: -2.99 A: 6 5.9% 3.00-3.99 A: 23 22.8% 4.00-4.99 A: 68 67.3% 5.00-5.99 A: 4 4.0% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 259 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 532 upper limits, 1136 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 978 upper limits, 2280 assignments. - candid: distance unique 163 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 101 upper limits, 259 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 157 of 1435 distance constraints, 407 of 3457 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 157 constraints: 1 unchanged, 156 combined, 0 deleted. - candid: distance select "*, *" 1435 of 1435 distance constraints, 3861 of 3861 assignments selected. - candid: distance multiple 457 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 978 upper limits, 2911 assignments. - candid: caltab Distance constraints: -2.99 A: 25 2.6% 3.00-3.99 A: 351 35.9% 4.00-4.99 A: 513 52.5% 5.00-5.99 A: 89 9.1% 6.00- A: 0 0.0% All: 978 100.0% - 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, 978 upper limits, 2911 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 39282). Structure annealed in 21 s, f = 53.8652. Structure annealed in 21 s, f = 46.4875. Structure annealed in 21 s, f = 71.8465. Structure annealed in 21 s, f = 57.5561. Structure annealed in 21 s, f = 79.1505. Structure annealed in 21 s, f = 58.4134. Structure annealed in 21 s, f = 52.0428. Structure annealed in 21 s, f = 51.9244. Structure annealed in 21 s, f = 82.9154. Structure annealed in 21 s, f = 44.3604. Structure annealed in 22 s, f = 87.3267. Structure annealed in 21 s, f = 69.3520. Structure annealed in 21 s, f = 43.6056. Structure annealed in 21 s, f = 55.2627. Structure annealed in 21 s, f = 58.2038. Structure annealed in 21 s, f = 53.4031. Structure annealed in 22 s, f = 60.9183. Structure annealed in 21 s, f = 56.5374. Structure annealed in 21 s, f = 69.2445. Structure annealed in 21 s, f = 113.580. Structure annealed in 21 s, f = 75.8286. Structure annealed in 21 s, f = 94.8896. Structure annealed in 21 s, f = 45.2658. Structure annealed in 21 s, f = 55.4282. Structure annealed in 21 s, f = 67.3128. Structure annealed in 21 s, f = 68.3873. Structure annealed in 21 s, f = 63.4696. Structure annealed in 22 s, f = 84.1252. Structure annealed in 22 s, f = 89.5785. Structure annealed in 21 s, f = 54.3085. Structure annealed in 21 s, f = 57.0939. Structure annealed in 21 s, f = 94.4972. Structure annealed in 22 s, f = 97.4017. Structure annealed in 21 s, f = 69.8642. Structure annealed in 21 s, f = 54.1543. Structure annealed in 21 s, f = 65.4110. Structure annealed in 22 s, f = 93.0164. Structure annealed in 21 s, f = 56.9362. Structure annealed in 22 s, f = 77.7092. Structure annealed in 21 s, f = 60.3362. Structure annealed in 21 s, f = 86.3187. Structure annealed in 21 s, f = 50.8564. Structure annealed in 21 s, f = 103.486. Structure annealed in 21 s, f = 86.8407. Structure annealed in 21 s, f = 62.3437. Structure annealed in 21 s, f = 68.1799. Structure annealed in 21 s, f = 67.5933. Structure annealed in 21 s, f = 67.3896. Structure annealed in 21 s, f = 48.8964. Structure annealed in 22 s, f = 61.9979. Structure annealed in 21 s, f = 89.8067. Structure annealed in 21 s, f = 50.4899. Structure annealed in 21 s, f = 59.0556. Structure annealed in 21 s, f = 61.8223. Structure annealed in 21 s, f = 72.3693. Structure annealed in 21 s, f = 61.0992. Structure annealed in 21 s, f = 63.7605. Structure annealed in 21 s, f = 82.4383. Structure annealed in 21 s, f = 55.7718. Structure annealed in 21 s, f = 54.6982. Structure annealed in 21 s, f = 62.2166. Structure annealed in 21 s, f = 56.5072. Structure annealed in 21 s, f = 51.1983. Structure annealed in 21 s, f = 70.1423. Structure annealed in 21 s, f = 67.5643. Structure annealed in 21 s, f = 68.4381. Structure annealed in 21 s, f = 65.8254. Structure annealed in 21 s, f = 76.9757. Structure annealed in 21 s, f = 63.5670. Structure annealed in 22 s, f = 81.7700. Structure annealed in 21 s, f = 58.2892. Structure annealed in 21 s, f = 64.7296. Structure annealed in 21 s, f = 53.1308. Structure annealed in 21 s, f = 63.4564. Structure annealed in 21 s, f = 59.4203. Structure annealed in 21 s, f = 59.1946. Structure annealed in 21 s, f = 63.9824. Structure annealed in 21 s, f = 59.7812. Structure annealed in 21 s, f = 94.4435. Structure annealed in 21 s, f = 53.1626. Structure annealed in 21 s, f = 104.651. Structure annealed in 21 s, f = 75.9723. Structure annealed in 21 s, f = 51.3480. Structure annealed in 21 s, f = 68.9764. Structure annealed in 21 s, f = 51.7870. Structure annealed in 21 s, f = 73.9878. Structure annealed in 21 s, f = 83.3314. Structure annealed in 22 s, f = 53.5274. Structure annealed in 21 s, f = 65.6049. Structure annealed in 21 s, f = 63.3119. Structure annealed in 21 s, f = 74.2933. Structure annealed in 21 s, f = 65.5094. Structure annealed in 21 s, f = 71.9036. Structure annealed in 21 s, f = 63.9637. Structure annealed in 21 s, f = 59.8181. Structure annealed in 21 s, f = 81.1447. Structure annealed in 19 s, f = 62.6600. Structure annealed in 18 s, f = 85.7921. Structure annealed in 19 s, f = 80.6263. Structure annealed in 18 s, f = 39.0721. 100 structures finished in 190 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 39.07 7 52.6 1.93 22 23.6 0.42 20 217.2 14.88 2 43.61 7 50.9 2.42 30 27.4 0.53 18 227.6 16.25 3 44.36 13 53.6 1.71 34 25.2 0.49 23 281.2 15.59 4 45.27 11 45.4 2.33 27 25.5 0.56 25 359.0 29.32 5 46.49 11 55.5 1.67 34 26.6 0.46 20 276.8 23.64 6 48.90 13 51.1 2.32 31 25.2 0.43 24 321.8 24.36 7 50.49 9 56.9 2.12 40 28.8 0.44 16 191.0 15.89 8 50.86 9 58.0 2.52 35 28.7 0.59 16 204.9 33.25 9 51.20 10 61.8 1.51 39 31.7 0.54 22 280.8 23.97 10 51.35 11 57.8 1.72 46 33.4 0.59 25 332.8 27.52 11 51.79 10 62.3 1.55 35 30.4 0.56 18 238.9 26.50 12 51.92 12 59.5 1.34 39 29.5 0.52 22 297.9 30.18 13 52.04 11 54.6 2.55 39 29.5 0.59 23 293.5 22.41 14 53.13 11 63.8 1.81 40 29.2 0.48 17 211.6 14.37 15 53.16 9 58.1 2.01 52 31.9 0.54 19 246.5 20.14 16 53.40 13 52.8 2.33 39 28.4 0.74 14 268.9 29.90 17 53.53 11 63.7 1.77 38 28.9 0.47 21 343.2 32.97 18 53.87 8 59.5 1.72 38 30.8 0.62 19 244.9 19.74 19 54.15 14 61.9 1.33 46 32.8 0.62 16 188.0 24.51 20 54.31 11 66.0 1.62 40 31.9 0.56 26 295.2 21.10 Ave 50.14 11 57.3 1.92 37 29.0 0.54 20 266.1 23.32 +/- 4.11 2 5.1 0.38 7 2.7 0.08 3 49.6 5.89 Min 39.07 7 45.4 1.33 22 23.6 0.42 14 188.0 14.37 Max 54.31 14 66.0 2.55 52 33.4 0.74 26 359.0 33.25 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, 978 upper limits, 2911 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 : 384 with multiple volume contributions : 254 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 367 with assignment : 640 with unique assignment : 431 with multiple assignment : 209 with reference assignment : 588 with identical reference assignment : 398 with compatible reference assignment : 134 with incompatible reference assignment : 25 with additional reference assignment : 31 with additional assignment : 83 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 4.3 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.1 HN LYS+ 67 4.0 HN HIS 75 3.0 HB3 GLN 81 4.0 HN GLU- 85 5.0 HN ALA 92 3.3 HN ALA 95 3.1 HN ALA 96 4.0 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 : 657 with multiple volume contributions : 457 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 554 with assignment : 1238 with unique assignment : 787 with multiple assignment : 451 with reference assignment : 1128 with identical reference assignment : 718 with compatible reference assignment : 322 with incompatible reference assignment : 44 with additional reference assignment : 44 with additional assignment : 154 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.8 HA ASN 38 4.0 HA GLU- 40 3.1 HD3 PRO 43 3.0 HB2 ASP- 44 3.0 HA ASN 65 2.8 HA TYR 87 3.0 HG2 GLU- 93 4.2 HA ALA 96 3.4 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 : 56 with multiple volume contributions : 64 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 65 with multiple assignment : 56 with reference assignment : 93 with identical reference assignment : 50 with compatible reference assignment : 31 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 32 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, 1340 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.02E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2568 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.23E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 319 of 4227 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.07E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4227 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1248 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.49E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 523 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, 523 upper limits, 758 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 198 37.9% 4.00-4.99 A: 275 52.6% 5.00-5.99 A: 46 8.8% 6.00- A: 0 0.0% All: 523 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2444 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.26E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 978 upper limits added, 11/20 at lower/upper bound, average 4.13 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 978 upper limits, 1538 assignments. - candid: caltab Distance constraints: -2.99 A: 58 5.9% 3.00-3.99 A: 343 35.1% 4.00-4.99 A: 470 48.1% 5.00-5.99 A: 107 10.9% 6.00- A: 0 0.0% All: 978 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 305 of 3997 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.67E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/5 at lower/upper bound, average 4.65 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 100 upper limits, 177 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.0% 3.00-3.99 A: 11 11.0% 4.00-4.99 A: 54 54.0% 5.00-5.99 A: 33 33.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 177 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 523 upper limits, 758 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 978 upper limits, 1538 assignments. - candid: distance unique 311 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 100 upper limits, 177 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 389 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 880 upper limits, 1549 assignments. - candid: caltab Distance constraints: -2.99 A: 20 2.3% 3.00-3.99 A: 241 27.4% 4.00-4.99 A: 476 54.1% 5.00-5.99 A: 143 16.2% 6.00- A: 0 0.0% All: 880 100.0% - 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, 880 upper limits, 1549 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 39282). Structure annealed in 17 s, f = 69.0549. Structure annealed in 17 s, f = 100.663. Structure annealed in 17 s, f = 95.5749. Structure annealed in 18 s, f = 54.4637. Structure annealed in 17 s, f = 70.9303. Structure annealed in 17 s, f = 61.9662. Structure annealed in 17 s, f = 99.3631. Structure annealed in 17 s, f = 119.512. Structure annealed in 17 s, f = 142.897. Structure annealed in 17 s, f = 136.751. Structure annealed in 17 s, f = 82.7589. Structure annealed in 17 s, f = 93.8182. Structure annealed in 17 s, f = 68.5725. Structure annealed in 17 s, f = 67.6730. Structure annealed in 17 s, f = 68.1604. Structure annealed in 17 s, f = 74.5465. Structure annealed in 17 s, f = 63.0388. Structure annealed in 17 s, f = 74.3223. Structure annealed in 17 s, f = 53.5803. Structure annealed in 17 s, f = 85.6917. Structure annealed in 17 s, f = 52.9310. Structure annealed in 17 s, f = 60.7376. Structure annealed in 17 s, f = 54.6746. Structure annealed in 17 s, f = 58.9404. Structure annealed in 17 s, f = 83.1450. Structure annealed in 18 s, f = 109.323. Structure annealed in 17 s, f = 127.726. Structure annealed in 18 s, f = 82.9637. Structure annealed in 17 s, f = 99.3700. Structure annealed in 17 s, f = 65.5611. Structure annealed in 17 s, f = 97.8852. Structure annealed in 17 s, f = 76.7932. Structure annealed in 17 s, f = 56.1070. Structure annealed in 17 s, f = 60.8486. Structure annealed in 17 s, f = 73.1060. Structure annealed in 17 s, f = 100.526. Structure annealed in 17 s, f = 77.8057. Structure annealed in 18 s, f = 59.9045. Structure annealed in 17 s, f = 118.142. Structure annealed in 18 s, f = 135.883. Structure annealed in 18 s, f = 138.817. Structure annealed in 17 s, f = 50.8999. Structure annealed in 17 s, f = 62.5489. Structure annealed in 17 s, f = 97.0041. Structure annealed in 17 s, f = 119.558. Structure annealed in 17 s, f = 56.3058. Structure annealed in 17 s, f = 104.185. Structure annealed in 17 s, f = 75.6273. Structure annealed in 17 s, f = 58.9206. Structure annealed in 17 s, f = 85.1364. Structure annealed in 18 s, f = 109.672. Structure annealed in 17 s, f = 62.0286. Structure annealed in 17 s, f = 52.5753. Structure annealed in 18 s, f = 66.0597. Structure annealed in 17 s, f = 118.082. Structure annealed in 17 s, f = 59.7364. Structure annealed in 17 s, f = 83.1712. Structure annealed in 17 s, f = 68.2726. Structure annealed in 17 s, f = 99.7652. Structure annealed in 17 s, f = 101.451. Structure annealed in 17 s, f = 67.9976. Structure annealed in 17 s, f = 97.6061. Structure annealed in 17 s, f = 59.0444. Structure annealed in 17 s, f = 53.6548. Structure annealed in 17 s, f = 111.768. Structure annealed in 17 s, f = 62.7259. Structure annealed in 17 s, f = 95.5306. Structure annealed in 17 s, f = 69.8951. Structure annealed in 17 s, f = 89.1309. Structure annealed in 17 s, f = 83.1593. Structure annealed in 17 s, f = 65.7440. Structure annealed in 17 s, f = 84.0857. Structure annealed in 17 s, f = 88.9987. Structure annealed in 17 s, f = 116.429. Structure annealed in 17 s, f = 66.8422. Structure annealed in 17 s, f = 67.5970. Structure annealed in 17 s, f = 81.7789. Structure annealed in 17 s, f = 62.2228. Structure annealed in 17 s, f = 60.3610. Structure annealed in 18 s, f = 71.8610. Structure annealed in 17 s, f = 84.7396. Structure annealed in 17 s, f = 59.9494. Structure annealed in 17 s, f = 91.3924. Structure annealed in 17 s, f = 61.6126. Structure annealed in 17 s, f = 136.505. Structure annealed in 17 s, f = 59.0035. Structure annealed in 17 s, f = 128.363. Structure annealed in 17 s, f = 82.4183. Structure annealed in 17 s, f = 65.2217. Structure annealed in 17 s, f = 56.9124. Structure annealed in 17 s, f = 84.3378. Structure annealed in 17 s, f = 79.1925. Structure annealed in 17 s, f = 65.6762. Structure annealed in 17 s, f = 58.3795. Structure annealed in 17 s, f = 47.3639. Structure annealed in 17 s, f = 100.952. Structure annealed in 15 s, f = 88.1178. Structure annealed in 17 s, f = 109.277. Structure annealed in 15 s, f = 109.614. Structure annealed in 17 s, f = 71.0934. 100 structures finished in 156 s (1 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 47.36 31 57.7 1.32 42 30.3 0.48 24 245.8 20.32 2 50.90 26 60.0 1.58 37 31.0 0.49 28 335.4 26.44 3 52.58 29 59.4 1.37 46 35.6 0.57 24 299.6 18.54 4 52.93 28 60.1 1.94 50 35.2 0.53 20 252.8 15.56 5 53.58 28 62.0 1.64 48 35.5 0.50 21 239.6 18.07 6 53.65 32 57.8 2.31 40 31.9 0.59 21 254.1 15.59 7 54.46 34 60.1 1.82 47 35.3 0.52 25 279.8 14.89 8 54.67 29 62.6 2.13 38 31.9 0.49 27 295.4 19.13 9 56.11 33 60.8 2.12 47 33.7 0.69 24 254.3 13.96 10 56.29 31 63.5 1.37 55 39.1 0.51 24 341.1 22.22 11 56.91 30 62.0 2.08 52 33.8 0.60 20 227.1 16.94 12 58.38 28 61.6 3.11 38 29.5 0.64 21 236.6 18.72 13 58.92 23 58.5 1.82 55 38.6 0.58 23 289.5 19.69 14 58.94 30 63.1 1.47 64 39.4 0.72 23 296.2 25.90 15 59.00 30 63.7 1.50 51 35.0 0.49 25 332.1 18.17 16 59.04 35 64.8 1.56 49 34.0 0.68 22 287.0 18.66 17 59.74 30 63.8 1.65 61 39.3 0.58 27 302.5 21.18 18 59.90 30 62.6 1.63 52 38.0 0.62 21 281.4 19.78 19 59.95 30 63.4 2.59 50 37.1 0.62 18 226.2 18.80 20 60.36 33 64.4 1.80 55 37.8 0.69 25 267.9 20.45 Ave 56.18 30 61.6 1.84 49 35.1 0.58 23 277.2 19.15 +/- 3.48 3 2.1 0.44 7 3.0 0.07 3 34.3 3.12 Min 47.36 23 57.7 1.32 37 29.5 0.48 18 226.2 13.96 Max 60.36 35 64.8 3.11 64 39.4 0.72 28 341.1 26.44 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, 880 upper limits, 1549 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 : 394 with multiple volume contributions : 244 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 365 with assignment : 642 with unique assignment : 440 with multiple assignment : 202 with reference assignment : 588 with identical reference assignment : 400 with compatible reference assignment : 135 with incompatible reference assignment : 26 with additional reference assignment : 27 with additional assignment : 81 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 5.2 HN PHE 41 4.0 HN LEU 45 3.0 HG3 PRO 46 2.5 HB3 HIS 51 3.2 HN LYS+ 67 4.0 HN HIS 75 3.0 HB3 GLN 81 4.0 HN GLU- 85 5.0 HN ALA 92 2.6 HN ALA 95 3.8 HN ALA 96 4.0 HN GLY 97 4.2 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 : 697 with multiple volume contributions : 417 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 551 with assignment : 1241 with unique assignment : 822 with multiple assignment : 419 with reference assignment : 1128 with identical reference assignment : 727 with compatible reference assignment : 311 with incompatible reference assignment : 44 with additional reference assignment : 46 with additional assignment : 159 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.0 HA GLU- 40 4.0 HD3 PRO 43 3.0 HG3 PRO 46 2.9 HG LEU 79 2.9 HA TYR 87 3.0 HG2 GLU- 93 3.7 HA ALA 96 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 : 65 with multiple volume contributions : 55 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 74 with multiple assignment : 47 with reference assignment : 93 with identical reference assignment : 54 with compatible reference assignment : 26 with incompatible reference assignment : 8 with additional reference assignment : 5 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1286 of 4033 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, 2452 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.03E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 295 of 4033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.77E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4033 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1216 of 3860 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.41E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 519 upper limits added, 0/0 at lower/upper bound, average 4.17 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 519 upper limits, 722 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 210 40.5% 4.00-4.99 A: 273 52.6% 5.00-5.99 A: 32 6.2% 6.00- A: 0 0.0% All: 519 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2356 of 3860 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 7.34E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 968 upper limits added, 11/13 at lower/upper bound, average 4.05 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 968 upper limits, 1440 assignments. - candid: caltab Distance constraints: -2.99 A: 67 6.9% 3.00-3.99 A: 370 38.2% 4.00-4.99 A: 451 46.6% 5.00-5.99 A: 80 8.3% 6.00- A: 0 0.0% All: 968 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 288 of 3860 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.22E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/0 at lower/upper bound, average 4.42 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 100 upper limits, 160 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 160 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 519 upper limits, 722 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 968 upper limits, 1440 assignments. - candid: distance unique 320 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 100 upper limits, 160 assignments. - candid: distance unique 22 duplicate distance constraints deleted. - candid: distance multiple 374 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 871 upper limits, 1414 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.5% 3.00-3.99 A: 256 29.4% 4.00-4.99 A: 495 56.8% 5.00-5.99 A: 98 11.3% 6.00- A: 0 0.0% All: 871 100.0% - 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, 871 upper limits, 1414 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 39282). Structure annealed in 17 s, f = 36.6774. Structure annealed in 16 s, f = 39.6117. Structure annealed in 17 s, f = 46.6971. Structure annealed in 17 s, f = 39.4159. Structure annealed in 16 s, f = 49.3262. Structure annealed in 17 s, f = 42.4231. Structure annealed in 17 s, f = 35.8071. Structure annealed in 16 s, f = 43.4911. Structure annealed in 17 s, f = 68.0389. Structure annealed in 16 s, f = 36.6804. Structure annealed in 17 s, f = 37.2405. Structure annealed in 17 s, f = 56.4629. Structure annealed in 16 s, f = 38.5113. Structure annealed in 17 s, f = 59.2209. Structure annealed in 17 s, f = 74.3291. Structure annealed in 17 s, f = 38.7460. Structure annealed in 17 s, f = 123.259. Structure annealed in 17 s, f = 40.3427. Structure annealed in 17 s, f = 147.012. Structure annealed in 17 s, f = 95.6021. Structure annealed in 16 s, f = 43.1715. Structure annealed in 16 s, f = 45.4917. Structure annealed in 16 s, f = 37.7478. Structure annealed in 17 s, f = 83.3068. Structure annealed in 16 s, f = 32.2994. Structure annealed in 16 s, f = 39.6707. Structure annealed in 16 s, f = 38.8564. Structure annealed in 17 s, f = 53.8617. Structure annealed in 17 s, f = 55.3482. Structure annealed in 17 s, f = 123.033. Structure annealed in 17 s, f = 33.0173. Structure annealed in 17 s, f = 151.758. Structure annealed in 17 s, f = 49.8555. Structure annealed in 17 s, f = 135.185. Structure annealed in 16 s, f = 41.6565. Structure annealed in 17 s, f = 29.9648. Structure annealed in 16 s, f = 39.1760. Structure annealed in 17 s, f = 43.9786. Structure annealed in 16 s, f = 37.2353. Structure annealed in 17 s, f = 37.3899. Structure annealed in 17 s, f = 55.1571. Structure annealed in 17 s, f = 52.9634. Structure annealed in 17 s, f = 109.447. Structure annealed in 16 s, f = 37.2779. Structure annealed in 17 s, f = 80.2262. Structure annealed in 16 s, f = 45.2130. Structure annealed in 17 s, f = 33.9501. Structure annealed in 17 s, f = 62.3234. Structure annealed in 16 s, f = 55.9074. Structure annealed in 17 s, f = 59.1590. Structure annealed in 16 s, f = 37.3724. Structure annealed in 16 s, f = 52.0690. Structure annealed in 17 s, f = 121.596. Structure annealed in 16 s, f = 45.9910. Structure annealed in 17 s, f = 44.5933. Structure annealed in 17 s, f = 40.3122. Structure annealed in 16 s, f = 47.0052. Structure annealed in 17 s, f = 62.0031. Structure annealed in 17 s, f = 42.3923. Structure annealed in 16 s, f = 36.7443. Structure annealed in 16 s, f = 43.7132. Structure annealed in 17 s, f = 97.9354. Structure annealed in 16 s, f = 32.7844. Structure annealed in 17 s, f = 108.192. Structure annealed in 16 s, f = 38.3582. Structure annealed in 17 s, f = 66.1596. Structure annealed in 16 s, f = 44.7368. Structure annealed in 17 s, f = 139.659. Structure annealed in 16 s, f = 36.4197. Structure annealed in 17 s, f = 47.1069. Structure annealed in 17 s, f = 127.334. Structure annealed in 17 s, f = 38.3567. Structure annealed in 16 s, f = 36.1980. Structure annealed in 16 s, f = 40.9505. Structure annealed in 17 s, f = 35.8906. Structure annealed in 17 s, f = 121.319. Structure annealed in 17 s, f = 69.4327. Structure annealed in 16 s, f = 37.2003. Structure annealed in 17 s, f = 43.2076. Structure annealed in 17 s, f = 103.908. Structure annealed in 17 s, f = 52.9776. Structure annealed in 16 s, f = 47.7830. Structure annealed in 17 s, f = 48.6956. Structure annealed in 16 s, f = 35.0478. Structure annealed in 17 s, f = 63.9482. Structure annealed in 16 s, f = 40.6824. Structure annealed in 17 s, f = 118.404. Structure annealed in 17 s, f = 37.7630. Structure annealed in 16 s, f = 34.6423. Structure annealed in 17 s, f = 100.985. Structure annealed in 17 s, f = 108.324. Structure annealed in 17 s, f = 37.1454. Structure annealed in 17 s, f = 48.4965. Structure annealed in 17 s, f = 111.626. Structure annealed in 17 s, f = 98.6738. Structure annealed in 17 s, f = 40.3759. Structure annealed in 15 s, f = 68.0074. Structure annealed in 16 s, f = 32.4280. Structure annealed in 17 s, f = 114.680. Structure annealed in 15 s, f = 105.097. 100 structures finished in 150 s (1 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.96 53 42.0 1.07 29 25.3 0.45 19 234.8 14.89 2 32.30 60 47.7 1.02 34 25.3 0.46 21 258.4 15.60 3 32.61 67 47.9 1.27 26 27.0 0.50 15 205.2 13.91 4 32.78 65 47.6 1.19 30 23.8 0.50 15 215.0 17.49 5 33.02 68 47.9 0.97 37 28.0 0.58 21 239.4 15.71 6 33.95 63 47.5 1.19 27 23.6 0.52 23 260.8 27.13 7 34.64 64 48.2 1.09 34 26.3 0.62 18 214.8 14.65 8 35.05 59 46.6 1.16 41 27.0 0.68 19 223.8 17.24 9 35.81 66 50.0 1.37 31 26.7 0.60 15 194.9 16.49 10 35.89 62 47.8 1.21 43 30.4 0.47 22 243.6 16.18 11 36.20 63 47.4 1.41 36 27.8 0.50 16 229.9 17.60 12 36.42 62 49.4 1.87 29 28.5 0.56 19 216.6 11.57 13 36.68 68 51.9 0.97 40 30.5 0.54 19 225.9 13.86 14 36.68 62 47.3 1.59 33 27.5 0.54 20 231.5 15.27 15 36.74 67 49.6 1.06 32 28.8 0.49 20 241.2 18.41 16 37.15 74 50.7 1.28 34 27.1 0.51 25 273.8 19.00 17 37.19 66 49.6 1.24 33 26.7 0.46 17 219.7 18.44 18 37.24 70 52.3 1.11 33 29.2 0.45 23 241.0 15.91 19 37.24 62 49.1 1.37 35 27.6 0.42 17 230.3 14.65 20 37.28 68 51.6 1.12 36 28.7 0.40 15 212.1 16.51 Ave 35.24 64 48.6 1.23 34 27.3 0.51 19 230.6 16.53 +/- 2.07 4 2.2 0.21 4 1.8 0.07 3 18.9 3.00 Min 29.96 53 42.0 0.97 26 23.6 0.40 15 194.9 11.57 Max 37.28 74 52.3 1.87 43 30.5 0.68 25 273.8 27.13 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, 871 upper limits, 1414 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 : 438 with multiple volume contributions : 200 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 364 with assignment : 643 with unique assignment : 480 with multiple assignment : 163 with reference assignment : 588 with identical reference assignment : 425 with compatible reference assignment : 109 with incompatible reference assignment : 27 with additional reference assignment : 27 with additional assignment : 82 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 5.2 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.2 HN LYS+ 67 4.0 HN HIS 75 3.0 HB3 GLN 81 3.5 HN ALA 95 2.6 HN ALA 96 6.0 HN GLY 97 4.2 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 : 751 with multiple volume contributions : 363 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 554 with assignment : 1238 with unique assignment : 870 with multiple assignment : 368 with reference assignment : 1128 with identical reference assignment : 756 with compatible reference assignment : 276 with incompatible reference assignment : 51 with additional reference assignment : 45 with additional assignment : 155 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.1 HA ASN 38 4.0 HD3 PRO 43 2.7 QD2 LEU 54 3.1 HG LEU 79 2.9 HA TYR 87 3.0 HG2 GLU- 93 3.8 HA ALA 96 4.5 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 : 69 with multiple volume contributions : 51 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 106 with assignment : 121 with unique assignment : 78 with multiple assignment : 43 with reference assignment : 93 with identical reference assignment : 55 with compatible reference assignment : 25 with incompatible reference assignment : 8 with additional reference assignment : 5 with additional assignment : 33 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1210 of 3827 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.34E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2332 of 3827 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.69E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 285 of 3827 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.95E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3827 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1165 of 3705 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.68E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 517 upper limits added, 0/2 at lower/upper bound, average 4.30 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 517 upper limits, 669 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 164 31.7% 4.00-4.99 A: 293 56.7% 5.00-5.99 A: 56 10.8% 6.00- A: 0 0.0% All: 517 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2265 of 3705 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.28E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 963 upper limits added, 8/29 at lower/upper bound, average 4.21 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 963 upper limits, 1344 assignments. - candid: caltab Distance constraints: -2.99 A: 46 4.8% 3.00-3.99 A: 300 31.2% 4.00-4.99 A: 477 49.5% 5.00-5.99 A: 140 14.5% 6.00- A: 0 0.0% All: 963 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 275 of 3705 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.54E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 98 upper limits added, 0/1 at lower/upper bound, average 4.60 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 98 upper limits, 145 assignments. - candid: caltab Distance constraints: -2.99 A: 4 4.1% 3.00-3.99 A: 11 11.2% 4.00-4.99 A: 54 55.1% 5.00-5.99 A: 29 29.6% 6.00- A: 0 0.0% All: 98 100.0% - candid: distance delete 145 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 517 upper limits, 669 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 963 upper limits, 1344 assignments. - candid: distance unique 324 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 98 upper limits, 145 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 410 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 823 upper limits, 1206 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.7% 3.00-3.99 A: 187 22.7% 4.00-4.99 A: 460 55.9% 5.00-5.99 A: 162 19.7% 6.00- A: 0 0.0% All: 823 100.0% - 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, 823 upper limits, 1206 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 39282). Structure annealed in 16 s, f = 23.1700. Structure annealed in 16 s, f = 22.5633. Structure annealed in 16 s, f = 25.0809. Structure annealed in 16 s, f = 20.5053. Structure annealed in 16 s, f = 18.7099. Structure annealed in 15 s, f = 17.9237. Structure annealed in 16 s, f = 23.2571. Structure annealed in 16 s, f = 43.0658. Structure annealed in 16 s, f = 23.7559. Structure annealed in 15 s, f = 18.5154. Structure annealed in 16 s, f = 23.2987. Structure annealed in 16 s, f = 62.5529. Structure annealed in 15 s, f = 18.0226. Structure annealed in 15 s, f = 15.8617. Structure annealed in 15 s, f = 17.1144. Structure annealed in 16 s, f = 25.4716. Structure annealed in 16 s, f = 24.6336. Structure annealed in 16 s, f = 19.5127. Structure annealed in 16 s, f = 18.3067. Structure annealed in 16 s, f = 20.3586. Structure annealed in 16 s, f = 103.304. Structure annealed in 15 s, f = 20.7867. Structure annealed in 16 s, f = 19.5132. Structure annealed in 16 s, f = 101.272. Structure annealed in 15 s, f = 18.0171. Structure annealed in 15 s, f = 22.1353. Structure annealed in 15 s, f = 23.5273. Structure annealed in 16 s, f = 18.8492. Structure annealed in 16 s, f = 26.1968. Structure annealed in 16 s, f = 25.6995. Structure annealed in 16 s, f = 23.1487. Structure annealed in 15 s, f = 20.7834. Structure annealed in 15 s, f = 23.0858. Structure annealed in 16 s, f = 24.1246. Structure annealed in 15 s, f = 18.2577. Structure annealed in 16 s, f = 19.3427. Structure annealed in 15 s, f = 24.9286. Structure annealed in 16 s, f = 105.195. Structure annealed in 16 s, f = 20.4923. Structure annealed in 15 s, f = 24.8519. Structure annealed in 16 s, f = 21.5941. Structure annealed in 16 s, f = 45.4214. Structure annealed in 16 s, f = 23.0041. Structure annealed in 16 s, f = 27.3096. Structure annealed in 15 s, f = 24.9521. Structure annealed in 16 s, f = 26.7757. Structure annealed in 16 s, f = 26.6379. Structure annealed in 15 s, f = 16.2144. Structure annealed in 15 s, f = 18.8026. Structure annealed in 15 s, f = 21.2228. Structure annealed in 16 s, f = 19.7256. Structure annealed in 16 s, f = 24.5086. Structure annealed in 16 s, f = 18.1200. Structure annealed in 16 s, f = 20.4575. Structure annealed in 16 s, f = 34.8336. Structure annealed in 16 s, f = 23.1645. Structure annealed in 16 s, f = 135.672. Structure annealed in 15 s, f = 26.0344. Structure annealed in 15 s, f = 23.3044. Structure annealed in 16 s, f = 21.6889. Structure annealed in 15 s, f = 17.7887. Structure annealed in 15 s, f = 15.5173. Structure annealed in 16 s, f = 28.3259. Structure annealed in 16 s, f = 15.5228. Structure annealed in 16 s, f = 48.1160. Structure annealed in 16 s, f = 21.6247. Structure annealed in 15 s, f = 18.8404. Structure annealed in 16 s, f = 19.1038. Structure annealed in 15 s, f = 28.8948. Structure annealed in 15 s, f = 18.8406. Structure annealed in 16 s, f = 23.7616. Structure annealed in 16 s, f = 21.6076. Structure annealed in 16 s, f = 19.1261. Structure annealed in 15 s, f = 16.2995. Structure annealed in 16 s, f = 14.8910. Structure annealed in 16 s, f = 45.6655. Structure annealed in 16 s, f = 17.9629. Structure annealed in 15 s, f = 16.5173. Structure annealed in 16 s, f = 23.2060. Structure annealed in 15 s, f = 18.3440. Structure annealed in 15 s, f = 17.8174. Structure annealed in 16 s, f = 24.6718. Structure annealed in 16 s, f = 87.5413. Structure annealed in 16 s, f = 16.5302. Structure annealed in 16 s, f = 16.6438. Structure annealed in 15 s, f = 21.5252. Structure annealed in 16 s, f = 19.1796. Structure annealed in 16 s, f = 52.5514. Structure annealed in 15 s, f = 19.8744. Structure annealed in 16 s, f = 70.1724. Structure annealed in 16 s, f = 18.0651. Structure annealed in 16 s, f = 41.2073. Structure annealed in 16 s, f = 21.2250. Structure annealed in 16 s, f = 19.8818. Structure annealed in 15 s, f = 18.9243. Structure annealed in 15 s, f = 18.3729. Structure annealed in 15 s, f = 20.8347. Structure annealed in 15 s, f = 27.0091. Structure annealed in 16 s, f = 46.1630. Structure annealed in 15 s, f = 20.1969. 100 structures finished in 141 s (1 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.89 79 24.9 0.75 12 15.6 0.40 15 178.2 13.28 2 15.52 89 26.0 1.09 17 18.8 0.33 14 162.1 14.42 3 15.52 88 25.8 0.91 12 16.8 0.31 11 165.0 16.22 4 15.86 80 25.3 0.75 15 16.8 0.45 14 188.4 17.19 5 16.21 89 27.5 0.79 18 18.0 0.31 15 168.5 13.23 6 16.30 80 26.5 0.77 12 18.1 0.35 16 183.3 14.95 7 16.52 97 28.5 0.68 15 17.2 0.44 14 171.8 14.55 8 16.53 98 27.7 0.85 16 17.0 0.37 15 184.5 18.04 9 16.64 85 26.5 0.60 18 19.2 0.43 20 236.4 14.00 10 17.11 81 26.7 0.83 18 19.7 0.34 12 174.9 15.99 11 17.79 98 29.5 0.85 14 18.3 0.42 16 180.7 13.51 12 17.82 78 27.3 0.89 16 19.1 0.40 17 200.9 17.64 13 17.92 76 25.2 0.82 20 19.6 0.56 18 192.2 13.94 14 17.96 82 27.7 0.94 15 16.8 0.46 13 158.2 16.22 15 18.02 99 29.0 0.82 17 19.5 0.42 16 191.1 16.33 16 18.02 92 27.7 0.85 22 18.0 0.46 14 180.2 18.44 17 18.07 81 27.0 0.69 20 20.0 0.40 14 192.0 17.87 18 18.12 88 27.9 0.79 24 18.9 0.50 16 183.2 13.79 19 18.26 91 28.0 0.83 21 20.4 0.45 14 176.7 16.54 20 18.31 78 26.9 0.91 17 18.7 0.44 16 202.2 18.83 Ave 17.07 86 27.1 0.82 17 18.3 0.41 15 183.5 15.75 +/- 1.06 7 1.2 0.10 3 1.3 0.06 2 16.8 1.80 Min 14.89 76 24.9 0.60 12 15.6 0.31 11 158.2 13.23 Max 18.31 99 29.5 1.09 24 20.4 0.56 20 236.4 18.83 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, 823 upper limits, 1206 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 : 476 with multiple volume contributions : 162 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 364 with assignment : 643 with unique assignment : 512 with multiple assignment : 131 with reference assignment : 588 with identical reference assignment : 444 with compatible reference assignment : 88 with incompatible reference assignment : 29 with additional reference assignment : 27 with additional assignment : 82 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 5.3 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.2 HN ALA 57 3.0 HN LYS+ 67 3.9 HB3 GLN 81 3.1 HN GLU- 85 2.9 HN ALA 96 5.9 HN GLY 97 4.3 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 : 809 with multiple volume contributions : 305 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 556 with assignment : 1236 with unique assignment : 922 with multiple assignment : 314 with reference assignment : 1128 with identical reference assignment : 797 with compatible reference assignment : 233 with incompatible reference assignment : 50 with additional reference assignment : 48 with additional assignment : 156 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.8 HA ASN 38 3.9 HA PHE 41 2.9 HD3 PRO 43 4.0 HG LEU 79 2.8 HA TYR 87 3.0 HG2 GLU- 93 2.9 HA ALA 96 4.1 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 : 84 with multiple volume contributions : 36 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 109 with assignment : 118 with unique assignment : 87 with multiple assignment : 31 with reference assignment : 93 with identical reference assignment : 57 with compatible reference assignment : 21 with incompatible reference assignment : 9 with additional reference assignment : 6 with additional assignment : 31 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 2.9 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1162 of 3671 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.85E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2242 of 3671 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.21E+08 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 267 of 3671 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.59E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3671 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1129 of 3583 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.73E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 518 upper limits added, 0/45 at lower/upper bound, average 4.64 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 518 upper limits, 634 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 67 12.9% 4.00-4.99 A: 298 57.5% 5.00-5.99 A: 153 29.5% 6.00- A: 0 0.0% All: 518 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2188 of 3583 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.79E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 967 upper limits added, 4/152 at lower/upper bound, average 4.62 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 967 upper limits, 1271 assignments. - candid: caltab Distance constraints: -2.99 A: 21 2.2% 3.00-3.99 A: 181 18.7% 4.00-4.99 A: 414 42.8% 5.00-5.99 A: 351 36.3% 6.00- A: 0 0.0% All: 967 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 266 of 3583 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.89E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 99 upper limits added, 0/10 at lower/upper bound, average 4.74 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 99 upper limits, 137 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 12 12.1% 4.00-4.99 A: 49 49.5% 5.00-5.99 A: 37 37.4% 6.00- A: 0 0.0% All: 99 100.0% - candid: distance delete 137 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 518 upper limits, 634 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 967 upper limits, 1271 assignments. - candid: distance unique 350 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 99 upper limits, 137 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 463 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 747 upper limits, 1023 assignments. - candid: caltab Distance constraints: -2.99 A: 7 0.9% 3.00-3.99 A: 82 11.0% 4.00-4.99 A: 310 41.5% 5.00-5.99 A: 348 46.6% 6.00- A: 0 0.0% All: 747 100.0% - 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, 747 upper limits, 1023 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 39282). Structure annealed in 15 s, f = 42.7003. Structure annealed in 15 s, f = 13.6242. Structure annealed in 15 s, f = 12.4214. Structure annealed in 15 s, f = 19.3623. Structure annealed in 15 s, f = 17.2149. Structure annealed in 15 s, f = 11.5394. Structure annealed in 15 s, f = 11.0641. Structure annealed in 15 s, f = 12.2092. Structure annealed in 15 s, f = 83.9360. Structure annealed in 15 s, f = 12.9650. Structure annealed in 15 s, f = 15.1137. Structure annealed in 15 s, f = 19.7393. Structure annealed in 15 s, f = 9.80548. Structure annealed in 15 s, f = 11.7275. Structure annealed in 15 s, f = 13.6679. Structure annealed in 15 s, f = 13.1370. Structure annealed in 15 s, f = 14.1716. Structure annealed in 15 s, f = 12.4731. Structure annealed in 15 s, f = 56.9888. Structure annealed in 15 s, f = 11.6046. Structure annealed in 14 s, f = 12.4087. Structure annealed in 15 s, f = 19.6379. Structure annealed in 15 s, f = 12.1547. Structure annealed in 15 s, f = 14.3389. Structure annealed in 15 s, f = 15.9818. Structure annealed in 15 s, f = 13.5310. Structure annealed in 15 s, f = 54.5998. Structure annealed in 15 s, f = 14.3074. Structure annealed in 15 s, f = 11.1357. Structure annealed in 15 s, f = 9.64311. Structure annealed in 15 s, f = 13.9635. Structure annealed in 15 s, f = 10.9992. Structure annealed in 15 s, f = 13.0386. Structure annealed in 14 s, f = 13.6133. Structure annealed in 14 s, f = 12.6897. Structure annealed in 15 s, f = 13.2627. Structure annealed in 15 s, f = 12.0592. Structure annealed in 15 s, f = 11.2533. Structure annealed in 15 s, f = 14.4322. Structure annealed in 15 s, f = 11.3672. Structure annealed in 15 s, f = 23.6458. Structure annealed in 16 s, f = 132.755. Structure annealed in 15 s, f = 30.1661. Structure annealed in 15 s, f = 10.8670. Structure annealed in 15 s, f = 9.94013. Structure annealed in 15 s, f = 12.7658. Structure annealed in 15 s, f = 14.1788. Structure annealed in 15 s, f = 11.5904. Structure annealed in 15 s, f = 16.2307. Structure annealed in 14 s, f = 9.86270. Structure annealed in 15 s, f = 11.9190. Structure annealed in 15 s, f = 12.6560. Structure annealed in 15 s, f = 11.6496. Structure annealed in 15 s, f = 10.6996. Structure annealed in 15 s, f = 15.2335. Structure annealed in 15 s, f = 13.1799. Structure annealed in 15 s, f = 14.4735. Structure annealed in 15 s, f = 10.3706. Structure annealed in 15 s, f = 45.7935. Structure annealed in 15 s, f = 15.2070. Structure annealed in 15 s, f = 16.6487. Structure annealed in 15 s, f = 13.1121. Structure annealed in 15 s, f = 33.9557. Structure annealed in 15 s, f = 14.3445. Structure annealed in 15 s, f = 12.7638. Structure annealed in 14 s, f = 12.8122. Structure annealed in 15 s, f = 75.4681. Structure annealed in 15 s, f = 13.8779. Structure annealed in 15 s, f = 13.2623. Structure annealed in 15 s, f = 13.0024. Structure annealed in 15 s, f = 15.4065. Structure annealed in 15 s, f = 16.5312. Structure annealed in 15 s, f = 10.9635. Structure annealed in 15 s, f = 12.7782. Structure annealed in 15 s, f = 20.5402. Structure annealed in 15 s, f = 14.9297. Structure annealed in 15 s, f = 12.5442. Structure annealed in 15 s, f = 12.9107. Structure annealed in 15 s, f = 67.1623. Structure annealed in 15 s, f = 10.2565. Structure annealed in 15 s, f = 12.9697. Structure annealed in 15 s, f = 23.7446. Structure annealed in 15 s, f = 12.4184. Structure annealed in 15 s, f = 12.2011. Structure annealed in 15 s, f = 14.2023. Structure annealed in 15 s, f = 13.3732. Structure annealed in 15 s, f = 11.0213. Structure annealed in 15 s, f = 11.9420. Structure annealed in 14 s, f = 10.0273. Structure annealed in 15 s, f = 12.0273. Structure annealed in 15 s, f = 10.6738. Structure annealed in 15 s, f = 9.94597. Structure annealed in 15 s, f = 14.6559. Structure annealed in 15 s, f = 13.0368. Structure annealed in 15 s, f = 15.1795. Structure annealed in 15 s, f = 17.2694. Structure annealed in 15 s, f = 16.7738. Structure annealed in 15 s, f = 9.70855. Structure annealed in 15 s, f = 59.7862. Structure annealed in 15 s, f = 14.6988. 100 structures finished in 134 s (1 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.64 41 13.7 1.77 5 10.4 0.34 5 91.4 10.95 2 9.71 40 13.8 1.80 5 9.3 0.25 6 98.8 8.14 3 9.81 47 14.8 1.81 5 9.3 0.25 5 100.4 8.85 4 9.86 43 14.5 1.76 7 9.7 0.29 5 101.4 7.04 5 9.94 46 14.9 1.73 6 10.4 0.24 9 107.4 8.88 6 9.95 38 13.9 1.83 5 9.3 0.32 6 90.6 8.67 7 10.03 46 14.6 1.82 6 9.6 0.22 8 130.3 9.28 8 10.26 39 14.4 1.67 5 9.9 0.31 9 105.6 8.91 9 10.37 49 15.7 1.79 7 9.4 0.34 5 96.2 10.95 10 10.67 49 15.8 1.77 8 10.2 0.28 6 91.5 8.28 11 10.70 50 16.1 1.71 9 11.3 0.36 6 92.5 8.83 12 10.87 49 15.4 1.82 6 12.3 0.31 5 103.3 6.75 13 10.96 44 16.5 1.78 6 10.9 0.36 5 102.3 9.40 14 11.00 56 16.6 1.75 7 10.9 0.33 8 110.6 8.26 15 11.02 42 14.4 1.77 8 8.8 0.40 9 110.9 9.55 16 11.06 51 17.0 1.79 7 10.3 0.39 7 93.0 7.45 17 11.14 43 15.2 1.72 8 9.9 0.36 4 101.2 9.79 18 11.25 51 15.5 1.71 12 12.1 0.33 6 112.6 10.62 19 11.37 55 16.2 1.72 9 12.2 0.34 7 114.5 11.14 20 11.54 47 16.5 1.84 10 11.3 0.28 3 83.5 11.28 Ave 10.56 46 15.3 1.77 7 10.4 0.32 6 101.9 9.15 +/- 0.60 5 1.0 0.04 2 1.0 0.05 2 10.4 1.30 Min 9.64 38 13.7 1.67 5 8.8 0.22 3 83.5 6.75 Max 11.54 56 17.0 1.84 12 12.3 0.40 9 130.3 11.28 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, 747 upper limits, 1023 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 : 634 with multiple volume contributions : 0 eliminated by violation filter : 4 Peaks: selected : 1007 without assignment : 381 with assignment : 626 with unique assignment : 626 with multiple assignment : 0 with reference assignment : 588 with identical reference assignment : 505 with compatible reference assignment : 0 with incompatible reference assignment : 47 with additional reference assignment : 36 with additional assignment : 74 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.1 HA ASN 38 5.8 HN PHE 41 3.8 HN LEU 45 3.0 HG3 PRO 46 2.7 HB3 HIS 51 3.7 HN ARG+ 52 2.6 HN ALA 57 2.7 HN ARG+ 58 3.5 HN LYS+ 67 3.3 HB3 GLN 81 3.0 HN GLU- 85 3.3 HN ALA 95 2.6 HN ALA 96 5.2 HN GLY 97 4.1 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 : 1096 with multiple volume contributions : 0 eliminated by violation filter : 18 Peaks: selected : 1792 without assignment : 577 with assignment : 1215 with unique assignment : 1215 with multiple assignment : 0 with reference assignment : 1128 with identical reference assignment : 985 with compatible reference assignment : 0 with incompatible reference assignment : 85 with additional reference assignment : 58 with additional assignment : 145 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.8 HA ASN 38 3.9 HA GLU- 40 5.1 HB2 ASP- 44 2.8 QD2 LEU 54 2.9 HD3 ARG+ 71 2.9 HG LEU 79 4.9 HA TYR 87 3.0 HA ALA 96 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 : 119 with multiple volume contributions : 0 eliminated by violation filter : 1 Peaks: selected : 227 without assignment : 112 with assignment : 115 with unique assignment : 115 with multiple assignment : 0 with reference assignment : 93 with identical reference assignment : 74 with compatible reference assignment : 0 with incompatible reference assignment : 11 with additional reference assignment : 8 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.6 HE1 HIS 75 6.8 - 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 2.55E+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 1.11E+08 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 1.29E+08 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, 583 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 3.20E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 506 upper limits added, 0/60 at lower/upper bound, average 4.74 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 506 upper limits, 506 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 43 8.5% 4.00-4.99 A: 282 55.7% 5.00-5.99 A: 181 35.8% 6.00- A: 0 0.0% All: 506 100.0% - 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, 1151 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 2.02E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 948 upper limits added, 0/174 at lower/upper bound, average 4.70 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 948 upper limits, 948 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.5% 3.00-3.99 A: 153 16.1% 4.00-4.99 A: 397 41.9% 5.00-5.99 A: 384 40.5% 6.00- A: 0 0.0% All: 948 100.0% - 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, 105 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 1.74E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 92 upper limits added, 0/6 at lower/upper bound, average 4.64 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 92 upper limits, 92 assignments. - candid: caltab Distance constraints: -2.99 A: 2 2.2% 3.00-3.99 A: 11 12.0% 4.00-4.99 A: 51 55.4% 5.00-5.99 A: 28 30.4% 6.00- A: 0 0.0% All: 92 100.0% - candid: distance delete 92 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 506 upper limits, 506 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 948 upper limits, 948 assignments. - candid: distance unique 424 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 92 upper limits, 92 assignments. - candid: distance unique 37 duplicate distance constraints deleted. - candid: distance multiple 412 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 673 upper limits, 673 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 51 7.6% 4.00-4.99 A: 281 41.8% 5.00-5.99 A: 335 49.8% 6.00- A: 0 0.0% All: 673 100.0% - 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, 673 upper limits, 673 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 39282). Structure annealed in 13 s, f = 7.03043. Structure annealed in 14 s, f = 5.96833. Structure annealed in 14 s, f = 8.74281. Structure annealed in 14 s, f = 8.14876. Structure annealed in 14 s, f = 103.053. Structure annealed in 13 s, f = 7.87603. Structure annealed in 13 s, f = 7.38364. Structure annealed in 13 s, f = 10.9124. Structure annealed in 13 s, f = 8.02081. Structure annealed in 13 s, f = 7.02511. Structure annealed in 14 s, f = 76.7457. Structure annealed in 14 s, f = 11.0110. Structure annealed in 13 s, f = 13.8590. Structure annealed in 14 s, f = 13.3714. Structure annealed in 14 s, f = 56.0403. Structure annealed in 14 s, f = 7.85354. Structure annealed in 13 s, f = 8.25825. Structure annealed in 14 s, f = 57.8367. Structure annealed in 14 s, f = 7.90270. Structure annealed in 13 s, f = 12.8005. Structure annealed in 14 s, f = 68.9035. Structure annealed in 14 s, f = 56.6040. Structure annealed in 13 s, f = 10.7119. Structure annealed in 13 s, f = 8.87523. Structure annealed in 13 s, f = 6.91825. Structure annealed in 13 s, f = 10.3970. Structure annealed in 13 s, f = 10.5829. Structure annealed in 14 s, f = 8.83784. Structure annealed in 14 s, f = 8.62390. Structure annealed in 13 s, f = 7.70614. Structure annealed in 14 s, f = 14.5199. Structure annealed in 13 s, f = 12.5647. Structure annealed in 14 s, f = 57.9566. Structure annealed in 13 s, f = 11.5015. Structure annealed in 13 s, f = 7.04297. Structure annealed in 14 s, f = 73.9545. Structure annealed in 13 s, f = 14.1617. Structure annealed in 13 s, f = 10.6857. Structure annealed in 14 s, f = 10.8099. Structure annealed in 14 s, f = 7.38140. Structure annealed in 14 s, f = 48.5359. Structure annealed in 13 s, f = 9.77624. Structure annealed in 14 s, f = 7.38596. Structure annealed in 13 s, f = 14.6181. Structure annealed in 14 s, f = 72.4295. Structure annealed in 13 s, f = 8.10968. Structure annealed in 14 s, f = 29.6660. Structure annealed in 14 s, f = 63.7622. Structure annealed in 13 s, f = 10.5293. Structure annealed in 13 s, f = 9.44950. Structure annealed in 13 s, f = 13.6555. Structure annealed in 14 s, f = 45.0628. Structure annealed in 14 s, f = 13.1812. Structure annealed in 14 s, f = 48.7203. Structure annealed in 14 s, f = 13.7043. Structure annealed in 14 s, f = 68.5321. Structure annealed in 13 s, f = 10.0031. Structure annealed in 14 s, f = 45.5405. Structure annealed in 14 s, f = 10.4829. Structure annealed in 14 s, f = 6.45582. Structure annealed in 13 s, f = 11.4701. Structure annealed in 13 s, f = 9.01143. Structure annealed in 14 s, f = 13.3811. Structure annealed in 13 s, f = 6.64329. Structure annealed in 14 s, f = 8.45205. Structure annealed in 14 s, f = 8.12838. Structure annealed in 14 s, f = 83.6054. Structure annealed in 13 s, f = 19.5147. Structure annealed in 14 s, f = 27.6209. Structure annealed in 13 s, f = 8.12224. Structure annealed in 13 s, f = 7.73263. Structure annealed in 13 s, f = 12.1039. Structure annealed in 14 s, f = 15.2165. Structure annealed in 13 s, f = 7.16191. Structure annealed in 13 s, f = 6.86303. Structure annealed in 13 s, f = 7.89259. Structure annealed in 14 s, f = 10.1405. Structure annealed in 14 s, f = 12.6448. Structure annealed in 13 s, f = 7.56726. Structure annealed in 14 s, f = 6.68866. Structure annealed in 13 s, f = 10.2858. Structure annealed in 14 s, f = 61.8176. Structure annealed in 13 s, f = 10.8249. Structure annealed in 14 s, f = 63.5010. Structure annealed in 13 s, f = 8.86223. Structure annealed in 13 s, f = 7.18253. Structure annealed in 14 s, f = 55.9694. Structure annealed in 13 s, f = 7.68264. Structure annealed in 14 s, f = 7.53198. Structure annealed in 13 s, f = 7.51780. Structure annealed in 14 s, f = 80.5419. Structure annealed in 13 s, f = 13.5555. Structure annealed in 13 s, f = 9.01296. Structure annealed in 13 s, f = 44.8929. Structure annealed in 13 s, f = 11.5073. Structure annealed in 13 s, f = 7.10468. Structure annealed in 14 s, f = 8.91112. Structure annealed in 13 s, f = 7.14052. Structure annealed in 13 s, f = 9.35660. Structure annealed in 13 s, f = 7.58282. 100 structures finished in 122 s (1 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.97 34 11.3 1.28 3 6.6 0.26 4 59.8 6.85 2 6.46 41 12.5 1.33 3 7.7 0.27 4 68.9 7.10 3 6.64 40 12.8 1.32 2 7.2 0.21 3 55.4 7.93 4 6.69 40 12.8 1.31 2 8.1 0.23 6 83.3 6.35 5 6.86 33 11.6 1.37 4 8.1 0.23 2 78.3 6.20 6 6.92 42 13.3 1.38 4 7.5 0.27 1 56.5 5.56 7 7.02 38 13.2 1.34 1 7.5 0.21 4 77.4 6.53 8 7.03 40 13.3 1.31 4 8.1 0.26 3 67.7 6.46 9 7.04 37 12.5 1.40 5 9.0 0.26 5 66.0 8.50 10 7.10 43 13.3 1.36 2 8.3 0.23 2 87.7 6.31 11 7.14 45 13.6 1.35 2 8.2 0.21 7 87.2 8.58 12 7.16 43 13.3 1.38 1 9.1 0.24 4 64.7 8.99 13 7.18 47 14.6 1.35 4 8.4 0.35 2 61.2 6.60 14 7.38 45 14.0 1.27 2 8.9 0.24 2 88.5 7.20 15 7.38 41 13.6 1.31 2 8.0 0.21 5 103.5 16.98 16 7.39 39 13.0 1.43 6 8.2 0.25 6 93.7 10.96 17 7.52 48 14.1 1.30 3 9.3 0.41 5 84.9 7.41 18 7.53 42 14.0 1.31 3 8.2 0.23 4 88.9 8.50 19 7.57 42 13.4 1.31 5 8.8 0.41 4 75.7 6.97 20 7.58 42 14.9 1.31 1 7.8 0.34 4 70.8 7.47 Ave 7.08 41 13.2 1.34 3 8.2 0.27 4 76.0 7.87 +/- 0.40 4 0.9 0.04 1 0.6 0.06 2 13.1 2.41 Min 5.97 33 11.3 1.27 1 6.6 0.21 1 55.4 5.56 Max 7.58 48 14.9 1.43 6 9.3 0.41 7 103.5 16.98 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 16:23:49