09-Jan-2005 16:02:36 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 39328). Structure annealed in 29 s, f = 153.209. Structure annealed in 29 s, f = 169.814. Structure annealed in 29 s, f = 215.451. Structure annealed in 29 s, f = 203.985. Structure annealed in 29 s, f = 157.323. Structure annealed in 29 s, f = 156.191. Structure annealed in 29 s, f = 150.334. Structure annealed in 29 s, f = 165.438. Structure annealed in 29 s, f = 151.189. Structure annealed in 29 s, f = 213.612. Structure annealed in 29 s, f = 141.677. Structure annealed in 29 s, f = 178.682. Structure annealed in 29 s, f = 206.810. Structure annealed in 29 s, f = 165.038. Structure annealed in 29 s, f = 199.336. Structure annealed in 29 s, f = 167.990. Structure annealed in 29 s, f = 170.488. Structure annealed in 29 s, f = 199.551. Structure annealed in 29 s, f = 187.751. Structure annealed in 29 s, f = 174.555. Structure annealed in 29 s, f = 146.849. Structure annealed in 29 s, f = 201.804. Structure annealed in 29 s, f = 207.531. Structure annealed in 29 s, f = 226.583. Structure annealed in 30 s, f = 153.021. Structure annealed in 29 s, f = 241.154. Structure annealed in 29 s, f = 177.393. Structure annealed in 30 s, f = 200.590. Structure annealed in 29 s, f = 156.536. Structure annealed in 29 s, f = 175.512. Structure annealed in 29 s, f = 161.873. Structure annealed in 29 s, f = 170.309. Structure annealed in 29 s, f = 225.683. Structure annealed in 29 s, f = 156.234. Structure annealed in 29 s, f = 159.256. Structure annealed in 29 s, f = 177.547. Structure annealed in 29 s, f = 147.131. Structure annealed in 29 s, f = 240.384. Structure annealed in 29 s, f = 161.092. Structure annealed in 29 s, f = 168.648. Structure annealed in 29 s, f = 130.870. Structure annealed in 29 s, f = 131.650. Structure annealed in 29 s, f = 168.815. Structure annealed in 29 s, f = 127.416. Structure annealed in 29 s, f = 250.296. Structure annealed in 28 s, f = 143.617. Structure annealed in 29 s, f = 167.061. Structure annealed in 29 s, f = 191.087. Structure annealed in 29 s, f = 179.732. Structure annealed in 29 s, f = 179.232. Structure annealed in 29 s, f = 190.450. Structure annealed in 29 s, f = 151.530. Structure annealed in 29 s, f = 256.356. Structure annealed in 29 s, f = 131.717. Structure annealed in 29 s, f = 205.983. Structure annealed in 29 s, f = 189.092. Structure annealed in 29 s, f = 187.142. Structure annealed in 28 s, f = 190.205. Structure annealed in 29 s, f = 199.197. Structure annealed in 29 s, f = 168.382. Structure annealed in 29 s, f = 200.224. Structure annealed in 29 s, f = 198.824. Structure annealed in 28 s, f = 169.791. Structure annealed in 29 s, f = 139.146. Structure annealed in 29 s, f = 181.645. Structure annealed in 29 s, f = 150.011. Structure annealed in 29 s, f = 167.121. Structure annealed in 29 s, f = 154.027. Structure annealed in 29 s, f = 210.457. Structure annealed in 29 s, f = 132.068. Structure annealed in 29 s, f = 173.231. Structure annealed in 29 s, f = 159.777. Structure annealed in 29 s, f = 159.916. Structure annealed in 29 s, f = 178.966. Structure annealed in 29 s, f = 204.421. Structure annealed in 28 s, f = 176.449. Structure annealed in 29 s, f = 191.875. Structure annealed in 29 s, f = 148.774. Structure annealed in 29 s, f = 154.884. Structure annealed in 29 s, f = 139.250. Structure annealed in 29 s, f = 167.127. Structure annealed in 30 s, f = 185.554. Structure annealed in 29 s, f = 224.313. Structure annealed in 29 s, f = 146.022. Structure annealed in 28 s, f = 191.316. Structure annealed in 29 s, f = 198.172. Structure annealed in 29 s, f = 173.916. Structure annealed in 29 s, f = 160.478. Structure annealed in 29 s, f = 227.565. Structure annealed in 29 s, f = 185.911. Structure annealed in 29 s, f = 179.036. Structure annealed in 29 s, f = 139.124. Structure annealed in 29 s, f = 176.702. Structure annealed in 29 s, f = 160.056. Structure annealed in 29 s, f = 196.543. Structure annealed in 29 s, f = 195.266. Structure annealed in 29 s, f = 190.715. Structure annealed in 28 s, f = 180.966. Structure annealed in 24 s, f = 229.400. Structure annealed in 24 s, f = 186.989. 100 structures finished in 262 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 1 127.42 5 125.2 1.78 94 52.9 0.74 28 385.8 36.37 2 130.87 8 123.2 2.09 82 50.4 0.65 34 382.0 18.43 3 131.65 7 127.3 2.71 100 61.2 0.71 27 337.1 19.48 4 131.72 8 128.0 1.88 91 55.1 0.70 31 390.6 32.23 5 132.24 5 126.4 2.10 113 63.4 0.65 27 365.2 28.48 6 139.12 9 130.0 2.10 93 56.4 0.68 30 459.3 40.07 7 139.14 9 122.2 2.57 94 60.3 0.61 32 429.8 24.74 8 139.25 9 122.3 2.39 87 57.1 0.87 31 412.4 39.31 9 141.68 7 132.4 1.81 101 60.6 0.63 29 467.5 43.85 10 143.62 8 133.6 1.94 108 59.9 0.73 29 380.8 21.94 11 146.02 9 130.8 3.39 88 53.8 0.59 21 276.4 21.77 12 146.85 8 129.4 2.52 94 56.5 0.67 34 536.7 42.09 13 147.13 10 137.6 1.74 115 64.0 0.63 33 414.2 35.92 14 148.77 9 136.8 2.17 107 61.2 0.73 29 350.5 20.48 15 150.01 6 132.5 1.68 123 68.4 0.80 38 574.0 39.01 16 150.33 10 130.9 2.37 98 59.5 1.06 27 387.7 27.53 17 151.19 9 129.9 2.76 110 64.8 0.78 29 366.8 23.46 18 151.53 5 137.4 1.93 120 71.0 0.61 32 481.0 35.74 19 153.02 9 136.8 2.36 114 66.9 0.73 25 335.2 27.78 20 153.21 8 130.1 2.70 118 64.5 0.77 25 416.8 37.23 Ave 142.74 8 130.1 2.25 103 60.4 0.72 30 407.5 30.80 +/- 8.15 2 4.7 0.42 12 5.2 0.10 4 68.3 8.10 Min 127.42 5 122.2 1.68 82 50.4 0.59 21 276.4 18.43 Max 153.21 10 137.6 3.39 123 71.0 1.06 38 574.0 43.85 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 : 205 with multiple volume contributions : 433 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 370 with assignment : 637 with unique assignment : 260 with multiple assignment : 377 with reference assignment : 588 with identical reference assignment : 248 with compatible reference assignment : 288 with incompatible reference assignment : 22 with additional reference assignment : 30 with additional assignment : 79 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 3.8 HN PHE 41 4.0 HN LEU 45 3.0 HG3 PRO 46 4.3 HB3 HIS 51 3.1 HN ALA 57 3.0 HN LYS+ 67 3.0 HB3 GLN 81 4.1 HN GLU- 85 5.2 HN TYR 87 2.5 HN ALA 92 3.3 HN ALA 96 3.0 HN GLY 97 4.0 HN TYR 101 4.5 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 : 376 with multiple volume contributions : 738 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 557 with assignment : 1235 with unique assignment : 509 with multiple assignment : 726 with reference assignment : 1128 with identical reference assignment : 474 with compatible reference assignment : 570 with incompatible reference assignment : 38 with additional reference assignment : 46 with additional assignment : 153 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 4.0 HA GLU- 40 4.5 HD3 PRO 43 3.0 HB2 ASP- 44 3.0 HG3 PRO 46 4.8 QD1 LEU 50 2.8 HA ASN 65 2.6 HB3 LYS+ 73 2.6 HG3 LYS+ 73 2.7 HA TYR 87 3.0 HG2 GLU- 93 4.1 HA ALA 96 4.9 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 : 108 with assignment : 119 with unique assignment : 46 with multiple assignment : 73 with reference assignment : 93 with identical reference assignment : 40 with compatible reference assignment : 41 with incompatible reference assignment : 7 with additional reference assignment : 5 with additional assignment : 31 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1851 of 5794 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.71E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3537 of 5794 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.28E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 406 of 5794 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.28E+06 set for 1209 atoms. - candid: peaks unassign ** Assignment of 5794 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1634 of 5256 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" 533 upper limits added, 0/0 at lower/upper bound, average 4.14 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 533 upper limits, 1154 assignments. - candid: caltab Distance constraints: -2.99 A: 5 0.9% 3.00-3.99 A: 226 42.4% 4.00-4.99 A: 276 51.8% 5.00-5.99 A: 26 4.9% 6.00- A: 0 0.0% All: 533 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 3231 of 5256 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.12E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 983 upper limits added, 8/28 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 983 upper limits, 2330 assignments. - candid: caltab Distance constraints: -2.99 A: 51 5.2% 3.00-3.99 A: 313 31.8% 4.00-4.99 A: 476 48.4% 5.00-5.99 A: 143 14.5% 6.00- A: 0 0.0% All: 983 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 391 of 5256 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.65E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 101 upper limits added, 0/0 at lower/upper bound, average 4.18 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 101 upper limits, 264 assignments. - candid: caltab Distance constraints: -2.99 A: 6 5.9% 3.00-3.99 A: 27 26.7% 4.00-4.99 A: 67 66.3% 5.00-5.99 A: 1 1.0% 6.00- A: 0 0.0% All: 101 100.0% - candid: distance delete 264 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 533 upper limits, 1154 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 983 upper limits, 2330 assignments. - candid: distance unique 161 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 101 upper limits, 264 assignments. - candid: distance unique 14 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 164 of 1442 distance constraints, 471 of 3530 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 164 constraints: 0 unchanged, 164 combined, 0 deleted. - candid: distance select "*, *" 1442 of 1442 distance constraints, 4001 of 4001 assignments selected. - candid: distance multiple 468 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 974 upper limits, 3019 assignments. - candid: caltab Distance constraints: -2.99 A: 24 2.5% 3.00-3.99 A: 330 33.9% 4.00-4.99 A: 519 53.3% 5.00-5.99 A: 101 10.4% 6.00- A: 0 0.0% All: 974 100.0% - 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, 974 upper limits, 3019 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 39328). Structure annealed in 22 s, f = 75.2236. Structure annealed in 22 s, f = 97.1947. Structure annealed in 22 s, f = 68.4966. Structure annealed in 22 s, f = 40.5927. Structure annealed in 21 s, f = 34.0192. Structure annealed in 22 s, f = 82.3745. Structure annealed in 21 s, f = 57.4785. Structure annealed in 22 s, f = 88.0337. Structure annealed in 21 s, f = 57.4633. Structure annealed in 21 s, f = 61.3463. Structure annealed in 21 s, f = 71.5311. Structure annealed in 21 s, f = 74.8220. Structure annealed in 22 s, f = 53.4716. Structure annealed in 22 s, f = 45.7258. Structure annealed in 22 s, f = 56.5870. Structure annealed in 22 s, f = 67.9507. Structure annealed in 22 s, f = 45.9517. Structure annealed in 21 s, f = 47.2520. Structure annealed in 21 s, f = 59.0534. Structure annealed in 21 s, f = 39.3451. Structure annealed in 22 s, f = 65.5194. Structure annealed in 21 s, f = 69.4589. Structure annealed in 21 s, f = 69.0044. Structure annealed in 21 s, f = 46.1446. Structure annealed in 22 s, f = 46.1691. Structure annealed in 22 s, f = 72.9896. Structure annealed in 22 s, f = 94.5948. Structure annealed in 22 s, f = 75.0124. Structure annealed in 22 s, f = 49.6326. Structure annealed in 22 s, f = 81.1460. Structure annealed in 21 s, f = 58.2459. Structure annealed in 22 s, f = 66.0310. Structure annealed in 22 s, f = 82.5305. Structure annealed in 21 s, f = 38.6144. Structure annealed in 22 s, f = 62.0065. Structure annealed in 22 s, f = 70.7367. Structure annealed in 22 s, f = 71.9723. Structure annealed in 22 s, f = 88.3161. Structure annealed in 22 s, f = 86.8274. Structure annealed in 22 s, f = 59.9520. Structure annealed in 22 s, f = 60.7237. Structure annealed in 22 s, f = 51.9920. Structure annealed in 22 s, f = 60.9419. Structure annealed in 21 s, f = 62.8106. Structure annealed in 22 s, f = 54.6483. Structure annealed in 22 s, f = 85.3996. Structure annealed in 21 s, f = 63.6028. Structure annealed in 21 s, f = 55.2166. Structure annealed in 21 s, f = 55.3640. Structure annealed in 22 s, f = 57.7867. Structure annealed in 22 s, f = 63.9284. Structure annealed in 22 s, f = 77.6798. Structure annealed in 22 s, f = 85.0737. Structure annealed in 22 s, f = 51.0025. Structure annealed in 22 s, f = 56.6561. Structure annealed in 22 s, f = 63.4645. Structure annealed in 22 s, f = 60.4705. Structure annealed in 21 s, f = 75.9421. Structure annealed in 21 s, f = 47.2023. Structure annealed in 22 s, f = 46.8946. Structure annealed in 22 s, f = 67.1479. Structure annealed in 22 s, f = 79.3450. Structure annealed in 22 s, f = 58.4519. Structure annealed in 22 s, f = 53.2758. Structure annealed in 22 s, f = 76.6441. Structure annealed in 22 s, f = 58.9696. Structure annealed in 22 s, f = 73.2986. Structure annealed in 22 s, f = 49.5759. Structure annealed in 21 s, f = 43.8989. Structure annealed in 21 s, f = 45.6490. Structure annealed in 22 s, f = 105.080. Structure annealed in 22 s, f = 62.4307. Structure annealed in 21 s, f = 61.4179. Structure annealed in 22 s, f = 62.7384. Structure annealed in 22 s, f = 50.7123. Structure annealed in 22 s, f = 101.732. Structure annealed in 22 s, f = 52.1644. Structure annealed in 22 s, f = 39.4925. Structure annealed in 22 s, f = 68.2659. Structure annealed in 21 s, f = 63.7051. Structure annealed in 21 s, f = 48.2195. Structure annealed in 22 s, f = 72.0082. Structure annealed in 21 s, f = 60.1489. Structure annealed in 22 s, f = 50.8857. Structure annealed in 22 s, f = 59.7310. Structure annealed in 22 s, f = 75.8197. Structure annealed in 22 s, f = 88.6587. Structure annealed in 22 s, f = 54.5874. Structure annealed in 22 s, f = 61.6800. Structure annealed in 22 s, f = 49.5970. Structure annealed in 22 s, f = 87.5348. Structure annealed in 21 s, f = 49.4965. Structure annealed in 22 s, f = 64.9462. Structure annealed in 21 s, f = 50.3882. Structure annealed in 22 s, f = 102.427. Structure annealed in 22 s, f = 90.9387. Structure annealed in 22 s, f = 44.6193. Structure annealed in 19 s, f = 59.3751. Structure annealed in 22 s, f = 61.3297. Structure annealed in 19 s, f = 107.228. 100 structures finished in 196 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 34.02 7 46.7 1.80 13 18.9 0.36 21 209.1 12.22 2 38.61 12 49.7 1.31 25 21.6 0.54 21 235.8 17.87 3 39.35 7 47.7 2.10 25 23.8 0.55 19 258.8 14.32 4 39.49 8 48.5 2.53 22 22.4 0.51 16 204.6 12.36 5 40.59 11 51.4 1.48 32 27.4 0.63 19 214.3 15.37 6 43.90 9 51.8 2.26 27 26.2 0.54 17 190.7 19.06 7 44.62 6 55.3 1.37 39 32.1 0.65 26 278.0 18.91 8 45.65 9 51.2 1.98 31 25.9 0.50 22 321.2 34.41 9 45.73 11 55.0 1.67 36 28.2 0.53 30 317.1 19.96 10 45.95 8 53.5 1.73 33 26.1 0.49 17 231.0 26.72 11 46.14 8 55.2 2.59 30 26.9 0.43 15 231.1 29.89 12 46.17 9 55.5 1.65 31 31.8 0.43 21 272.7 17.46 13 46.89 7 55.1 1.46 32 28.9 0.60 24 318.8 37.83 14 47.20 9 54.0 2.69 25 23.1 0.35 18 228.8 30.11 15 47.25 9 57.1 1.37 44 31.4 0.58 20 223.5 13.32 16 48.22 12 54.9 2.20 30 25.4 0.45 20 237.7 24.20 17 49.50 11 55.7 1.23 41 29.3 0.52 19 288.8 45.70 18 49.58 9 54.7 2.24 39 32.7 0.74 19 241.6 29.39 19 49.60 8 56.7 1.76 48 32.5 0.45 20 244.0 22.73 20 49.63 13 57.3 1.51 40 31.6 0.50 26 321.7 19.58 Ave 44.90 9 53.3 1.85 32 27.3 0.52 21 253.5 23.07 +/- 4.22 2 3.1 0.44 8 3.9 0.09 4 40.6 8.91 Min 34.02 6 46.7 1.23 13 18.9 0.35 15 190.7 12.22 Max 49.63 13 57.3 2.69 48 32.7 0.74 30 321.7 45.70 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, 974 upper limits, 3019 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 : 390 with multiple volume contributions : 248 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 366 with assignment : 641 with unique assignment : 438 with multiple assignment : 203 with reference assignment : 588 with identical reference assignment : 398 with compatible reference assignment : 137 with incompatible reference assignment : 23 with additional reference assignment : 30 with additional assignment : 83 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 6.0 HA ASN 38 4.1 HN PHE 41 5.0 HN LEU 45 3.0 HG3 PRO 46 2.6 HB3 HIS 51 3.3 HN ALA 57 3.0 HA TYR 59 2.6 HN LYS+ 67 3.0 HB3 GLN 81 4.0 HN GLU- 85 4.0 HN ALA 96 5.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 667 with multiple volume contributions : 447 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 552 with assignment : 1240 with unique assignment : 796 with multiple assignment : 444 with reference assignment : 1128 with identical reference assignment : 721 with compatible reference assignment : 319 with incompatible reference assignment : 41 with additional reference assignment : 47 with additional assignment : 159 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.0 HA ASN 38 4.0 HA GLU- 40 3.6 HD3 PRO 43 3.9 HB2 ASP- 44 3.0 HG3 PRO 46 2.5 QD2 LEU 54 2.7 HA ASN 65 2.7 HG LEU 79 2.8 HB2 LYS+ 80 2.9 HA TYR 87 3.0 HG2 GLU- 93 3.0 HA ALA 96 2.5 Peaks: selected : 227 with diagonal assignment : 13 without assignment possibility : 94 with one assignment possibility : 28 with multiple assignment possibilities : 92 with given assignment possibilities : 0 with unique volume contribution : 59 with multiple volume contributions : 61 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 110 with assignment : 117 with unique assignment : 67 with multiple assignment : 50 with reference assignment : 93 with identical reference assignment : 51 with compatible reference assignment : 28 with incompatible reference assignment : 8 with additional reference assignment : 6 with additional assignment : 30 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1322 of 4162 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.10E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2535 of 4162 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.11E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 305 of 4162 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.36E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4162 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1244 of 3939 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" 524 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, 524 upper limits, 755 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 199 38.0% 4.00-4.99 A: 274 52.3% 5.00-5.99 A: 47 9.0% 6.00- A: 0 0.0% All: 524 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2400 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.12E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 971 upper limits added, 10/20 at lower/upper bound, average 4.11 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 971 upper limits, 1487 assignments. - candid: caltab Distance constraints: -2.99 A: 60 6.2% 3.00-3.99 A: 346 35.6% 4.00-4.99 A: 464 47.8% 5.00-5.99 A: 101 10.4% 6.00- A: 0 0.0% All: 971 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 295 of 3939 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.38E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 100 upper limits added, 0/1 at lower/upper bound, average 4.51 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 100 upper limits, 167 assignments. - candid: caltab Distance constraints: -2.99 A: 4 4.0% 3.00-3.99 A: 12 12.0% 4.00-4.99 A: 58 58.0% 5.00-5.99 A: 26 26.0% 6.00- A: 0 0.0% All: 100 100.0% - candid: distance delete 167 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 524 upper limits, 755 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 971 upper limits, 1487 assignments. - candid: distance unique 313 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 100 upper limits, 167 assignments. - candid: distance unique 23 duplicate distance constraints deleted. - candid: distance multiple 387 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 872 upper limits, 1496 assignments. - candid: caltab Distance constraints: -2.99 A: 22 2.5% 3.00-3.99 A: 241 27.6% 4.00-4.99 A: 478 54.8% 5.00-5.99 A: 131 15.0% 6.00- A: 0 0.0% All: 872 100.0% - 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, 872 upper limits, 1496 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 39328). Structure annealed in 17 s, f = 47.5244. Structure annealed in 17 s, f = 58.8558. Structure annealed in 17 s, f = 54.6858. Structure annealed in 17 s, f = 106.362. Structure annealed in 17 s, f = 48.1401. Structure annealed in 17 s, f = 48.8919. Structure annealed in 17 s, f = 43.2850. Structure annealed in 17 s, f = 58.4932. Structure annealed in 17 s, f = 119.080. Structure annealed in 17 s, f = 117.474. Structure annealed in 16 s, f = 36.3485. Structure annealed in 17 s, f = 115.418. Structure annealed in 17 s, f = 63.9445. Structure annealed in 17 s, f = 94.3778. Structure annealed in 17 s, f = 38.6599. Structure annealed in 17 s, f = 100.344. Structure annealed in 17 s, f = 47.0085. Structure annealed in 17 s, f = 45.7308. Structure annealed in 17 s, f = 38.2166. Structure annealed in 17 s, f = 45.8013. Structure annealed in 17 s, f = 40.8443. Structure annealed in 17 s, f = 45.8954. Structure annealed in 17 s, f = 42.5098. Structure annealed in 17 s, f = 35.4493. Structure annealed in 17 s, f = 57.8862. Structure annealed in 17 s, f = 47.4905. Structure annealed in 17 s, f = 48.1924. Structure annealed in 17 s, f = 64.9594. Structure annealed in 17 s, f = 56.2658. Structure annealed in 17 s, f = 42.7187. Structure annealed in 17 s, f = 36.9418. Structure annealed in 17 s, f = 37.9308. Structure annealed in 17 s, f = 63.3532. Structure annealed in 17 s, f = 48.0268. Structure annealed in 17 s, f = 45.2663. Structure annealed in 17 s, f = 41.3483. Structure annealed in 17 s, f = 38.0270. Structure annealed in 17 s, f = 36.4184. Structure annealed in 17 s, f = 94.7086. Structure annealed in 17 s, f = 49.1956. Structure annealed in 17 s, f = 38.0986. Structure annealed in 17 s, f = 42.0788. Structure annealed in 17 s, f = 35.5509. Structure annealed in 17 s, f = 42.7102. Structure annealed in 17 s, f = 36.7365. Structure annealed in 17 s, f = 56.0276. Structure annealed in 17 s, f = 50.0260. Structure annealed in 17 s, f = 44.6654. Structure annealed in 17 s, f = 39.9344. Structure annealed in 17 s, f = 67.1917. Structure annealed in 17 s, f = 48.3506. Structure annealed in 17 s, f = 66.2075. Structure annealed in 17 s, f = 34.0497. Structure annealed in 17 s, f = 66.1680. Structure annealed in 17 s, f = 64.3088. Structure annealed in 17 s, f = 47.6186. Structure annealed in 17 s, f = 38.3575. Structure annealed in 17 s, f = 106.582. Structure annealed in 17 s, f = 41.6244. Structure annealed in 17 s, f = 44.4551. Structure annealed in 17 s, f = 58.0970. Structure annealed in 17 s, f = 39.3387. Structure annealed in 17 s, f = 49.2067. Structure annealed in 17 s, f = 42.1498. Structure annealed in 17 s, f = 38.7157. Structure annealed in 17 s, f = 48.7820. Structure annealed in 17 s, f = 44.4623. Structure annealed in 17 s, f = 62.8874. Structure annealed in 17 s, f = 37.5459. Structure annealed in 17 s, f = 57.6357. Structure annealed in 17 s, f = 40.9747. Structure annealed in 17 s, f = 40.2836. Structure annealed in 17 s, f = 109.425. Structure annealed in 17 s, f = 41.8238. Structure annealed in 17 s, f = 70.4235. Structure annealed in 17 s, f = 40.6295. Structure annealed in 17 s, f = 72.0484. Structure annealed in 17 s, f = 59.5874. Structure annealed in 17 s, f = 38.6772. Structure annealed in 17 s, f = 39.1677. Structure annealed in 17 s, f = 44.1304. Structure annealed in 17 s, f = 63.4043. Structure annealed in 17 s, f = 47.0515. Structure annealed in 17 s, f = 54.3188. Structure annealed in 17 s, f = 108.760. Structure annealed in 17 s, f = 43.8344. Structure annealed in 17 s, f = 44.7796. Structure annealed in 17 s, f = 45.3830. Structure annealed in 17 s, f = 38.7747. Structure annealed in 17 s, f = 58.4425. Structure annealed in 17 s, f = 45.2517. Structure annealed in 17 s, f = 37.9438. Structure annealed in 17 s, f = 39.1740. Structure annealed in 17 s, f = 38.5490. Structure annealed in 17 s, f = 34.5206. Structure annealed in 16 s, f = 39.4843. Structure annealed in 15 s, f = 35.4275. Structure annealed in 17 s, f = 37.5693. Structure annealed in 15 s, f = 43.3987. Structure annealed in 17 s, f = 45.0419. 100 structures finished in 155 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 34.05 17 46.5 1.43 25 24.5 0.58 14 224.4 26.48 2 34.52 19 44.5 1.24 25 23.1 0.43 23 240.7 14.76 3 35.43 17 49.3 1.23 25 22.3 0.41 22 261.9 24.82 4 35.45 19 48.2 1.40 34 24.0 0.47 14 175.8 18.61 5 35.55 18 46.6 1.64 33 25.9 0.46 16 182.2 15.30 6 36.35 18 48.0 1.30 29 27.3 0.64 14 206.8 17.56 7 36.42 19 50.3 1.40 31 26.2 0.38 21 258.2 14.28 8 36.74 16 49.2 1.27 38 28.7 0.68 17 224.2 17.27 9 36.94 20 49.0 1.42 27 23.1 0.52 17 221.8 19.74 10 37.55 22 50.4 1.49 27 21.5 0.60 22 252.9 15.96 11 37.57 22 48.6 1.36 27 25.2 0.60 16 212.2 17.66 12 37.93 16 49.2 1.25 32 27.7 0.54 23 275.4 18.45 13 37.94 21 48.2 1.59 29 23.4 0.45 12 201.7 19.45 14 38.03 19 50.9 1.24 33 25.9 0.38 20 264.7 20.97 15 38.10 22 48.9 1.29 35 25.7 0.33 18 212.5 14.23 16 38.20 19 51.3 1.44 27 23.4 0.64 16 180.2 14.84 17 38.35 18 48.2 1.49 31 23.8 0.48 16 192.7 19.79 18 38.55 27 49.2 1.49 28 24.9 0.43 19 215.5 15.20 19 38.66 17 46.8 1.43 36 24.9 0.41 25 278.8 29.07 20 38.68 20 51.3 1.35 29 27.3 0.42 19 222.4 18.25 Ave 37.05 19 48.7 1.39 30 24.9 0.49 18 225.2 18.63 +/- 1.39 3 1.7 0.12 4 1.9 0.10 4 30.9 4.00 Min 34.05 16 44.5 1.23 25 21.5 0.33 12 175.8 14.23 Max 38.68 27 51.3 1.64 38 28.7 0.68 25 278.8 29.07 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, 872 upper limits, 1496 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 : 415 with multiple volume contributions : 223 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 368 with assignment : 639 with unique assignment : 459 with multiple assignment : 180 with reference assignment : 588 with identical reference assignment : 411 with compatible reference assignment : 124 with incompatible reference assignment : 23 with additional reference assignment : 30 with additional assignment : 81 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 5.0 HN PHE 41 5.0 HN LEU 45 3.0 HB3 HIS 51 3.6 HN ALA 57 3.0 HN LYS+ 67 4.0 HB3 GLN 81 4.4 HN GLU- 85 4.0 HN TYR 87 2.8 HN ALA 96 7.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 723 with multiple volume contributions : 391 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 559 with assignment : 1233 with unique assignment : 849 with multiple assignment : 384 with reference assignment : 1128 with identical reference assignment : 754 with compatible reference assignment : 279 with incompatible reference assignment : 44 with additional reference assignment : 51 with additional assignment : 156 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.0 HA ASN 38 4.0 HA GLU- 40 4.6 HD3 PRO 43 3.2 HB2 ASP- 44 3.0 QD2 LEU 54 3.1 HB3 SER 63 2.6 HA ASN 65 2.7 HA ASP- 74 2.6 HG LEU 79 4.8 HA TYR 87 3.0 HG2 GLU- 93 3.0 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 : 66 with multiple volume contributions : 54 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 111 with assignment : 116 with unique assignment : 71 with multiple assignment : 45 with reference assignment : 93 with identical reference assignment : 53 with compatible reference assignment : 26 with incompatible reference assignment : 8 with additional reference assignment : 6 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 4.0 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1243 of 3897 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.86E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2363 of 3897 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.92E+06 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 291 of 3897 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.37E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3897 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1192 of 3769 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 520 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, 520 upper limits, 699 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 211 40.6% 4.00-4.99 A: 270 51.9% 5.00-5.99 A: 34 6.5% 6.00- A: 0 0.0% All: 520 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2291 of 3769 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 6.40E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 960 upper limits added, 11/6 at lower/upper bound, average 3.96 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 960 upper limits, 1367 assignments. - candid: caltab Distance constraints: -2.99 A: 83 8.6% 3.00-3.99 A: 409 42.6% 4.00-4.99 A: 405 42.2% 5.00-5.99 A: 63 6.6% 6.00- A: 0 0.0% All: 960 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 286 of 3769 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.60E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 99 upper limits added, 0/0 at lower/upper bound, average 4.17 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 99 upper limits, 157 assignments. - candid: caltab Distance constraints: -2.99 A: 6 6.1% 3.00-3.99 A: 27 27.3% 4.00-4.99 A: 65 65.7% 5.00-5.99 A: 1 1.0% 6.00- A: 0 0.0% All: 99 100.0% - candid: distance delete 157 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 520 upper limits, 699 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 960 upper limits, 1367 assignments. - candid: distance unique 334 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 99 upper limits, 157 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 355 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 866 upper limits, 1340 assignments. - candid: caltab Distance constraints: -2.99 A: 29 3.3% 3.00-3.99 A: 291 33.6% 4.00-4.99 A: 474 54.7% 5.00-5.99 A: 72 8.3% 6.00- A: 0 0.0% All: 866 100.0% - 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, 866 upper limits, 1340 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 39328). Structure annealed in 16 s, f = 37.3700. Structure annealed in 16 s, f = 24.8042. Structure annealed in 16 s, f = 34.2367. Structure annealed in 16 s, f = 32.8009. Structure annealed in 16 s, f = 42.4198. Structure annealed in 16 s, f = 35.0107. Structure annealed in 16 s, f = 34.0518. Structure annealed in 16 s, f = 24.7045. Structure annealed in 16 s, f = 40.1671. Structure annealed in 16 s, f = 24.1207. Structure annealed in 16 s, f = 42.1072. Structure annealed in 16 s, f = 23.4689. Structure annealed in 16 s, f = 31.0372. Structure annealed in 17 s, f = 104.897. Structure annealed in 16 s, f = 29.9103. Structure annealed in 16 s, f = 35.7507. Structure annealed in 16 s, f = 25.1950. Structure annealed in 16 s, f = 32.3864. Structure annealed in 16 s, f = 32.0685. Structure annealed in 16 s, f = 43.4703. Structure annealed in 16 s, f = 28.2078. Structure annealed in 16 s, f = 41.0222. Structure annealed in 16 s, f = 50.6843. Structure annealed in 16 s, f = 37.1314. Structure annealed in 16 s, f = 28.3356. Structure annealed in 16 s, f = 26.1443. Structure annealed in 16 s, f = 36.3115. Structure annealed in 16 s, f = 61.0533. Structure annealed in 16 s, f = 34.7376. Structure annealed in 16 s, f = 127.354. Structure annealed in 16 s, f = 44.1708. Structure annealed in 16 s, f = 28.3435. Structure annealed in 16 s, f = 24.1450. Structure annealed in 16 s, f = 27.1148. Structure annealed in 16 s, f = 44.3799. Structure annealed in 16 s, f = 33.0552. Structure annealed in 16 s, f = 62.4022. Structure annealed in 16 s, f = 34.8666. Structure annealed in 16 s, f = 29.6707. Structure annealed in 17 s, f = 105.031. Structure annealed in 16 s, f = 29.3905. Structure annealed in 16 s, f = 29.0881. Structure annealed in 16 s, f = 36.9596. Structure annealed in 16 s, f = 26.8049. Structure annealed in 16 s, f = 52.4804. Structure annealed in 16 s, f = 25.2778. Structure annealed in 16 s, f = 36.0133. Structure annealed in 16 s, f = 117.370. Structure annealed in 16 s, f = 37.2495. Structure annealed in 16 s, f = 24.9793. Structure annealed in 17 s, f = 106.412. Structure annealed in 16 s, f = 30.0515. Structure annealed in 16 s, f = 41.5141. Structure annealed in 16 s, f = 42.2481. Structure annealed in 16 s, f = 28.7019. Structure annealed in 16 s, f = 39.6459. Structure annealed in 16 s, f = 47.6151. Structure annealed in 16 s, f = 28.8460. Structure annealed in 16 s, f = 27.1866. Structure annealed in 16 s, f = 41.0026. Structure annealed in 16 s, f = 44.7844. Structure annealed in 16 s, f = 43.6831. Structure annealed in 16 s, f = 27.0784. Structure annealed in 16 s, f = 37.6888. Structure annealed in 17 s, f = 120.121. Structure annealed in 17 s, f = 35.2110. Structure annealed in 16 s, f = 40.4237. Structure annealed in 16 s, f = 35.4048. Structure annealed in 16 s, f = 33.5769. Structure annealed in 16 s, f = 26.2834. Structure annealed in 16 s, f = 26.3733. Structure annealed in 16 s, f = 41.2448. Structure annealed in 16 s, f = 38.9600. Structure annealed in 17 s, f = 47.2047. Structure annealed in 16 s, f = 36.8450. Structure annealed in 16 s, f = 144.721. Structure annealed in 16 s, f = 28.6655. Structure annealed in 16 s, f = 26.1302. Structure annealed in 16 s, f = 33.5277. Structure annealed in 16 s, f = 43.3909. Structure annealed in 16 s, f = 32.5615. Structure annealed in 16 s, f = 30.1095. Structure annealed in 16 s, f = 40.9907. Structure annealed in 16 s, f = 30.3447. Structure annealed in 16 s, f = 23.3293. Structure annealed in 16 s, f = 31.9221. Structure annealed in 16 s, f = 28.1121. Structure annealed in 16 s, f = 34.3193. Structure annealed in 16 s, f = 22.7016. Structure annealed in 16 s, f = 37.6884. Structure annealed in 16 s, f = 37.3672. Structure annealed in 17 s, f = 103.934. Structure annealed in 16 s, f = 25.0852. Structure annealed in 16 s, f = 24.1027. Structure annealed in 16 s, f = 26.8255. Structure annealed in 16 s, f = 25.9491. Structure annealed in 15 s, f = 33.7245. Structure annealed in 15 s, f = 42.0236. Structure annealed in 15 s, f = 42.6354. Structure annealed in 14 s, f = 36.9231. 100 structures finished in 146 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 22.70 58 41.7 0.97 13 20.0 0.47 12 140.0 19.20 2 23.33 48 41.0 1.06 20 18.1 0.35 11 132.9 17.74 3 23.47 59 42.4 0.93 19 18.3 0.43 11 159.5 17.29 4 24.10 61 44.4 0.91 18 19.6 0.47 8 131.5 18.40 5 24.12 55 43.5 1.10 15 18.7 0.53 11 147.1 18.57 6 24.15 57 40.6 0.98 21 18.9 0.43 9 136.2 11.99 7 24.70 44 41.8 1.02 25 21.2 0.44 9 136.7 17.36 8 24.80 56 43.6 0.93 22 19.6 0.43 8 124.1 18.65 9 24.98 53 41.0 0.90 29 20.6 0.45 10 154.5 18.65 10 25.09 55 42.4 1.13 24 21.2 0.39 13 160.3 20.15 11 25.19 55 43.7 1.01 16 19.4 0.50 11 152.5 12.33 12 25.28 55 42.6 0.80 22 21.9 0.49 7 151.8 18.62 13 25.95 59 44.2 0.88 22 19.1 0.41 15 157.2 17.34 14 26.13 50 40.8 0.89 31 23.6 0.49 14 169.8 19.82 15 26.06 61 43.9 0.97 19 20.5 0.45 7 119.9 11.36 16 26.28 63 44.7 1.03 27 19.2 0.45 11 136.8 15.75 17 26.37 57 43.5 0.98 20 21.4 0.49 13 166.1 12.65 18 26.80 54 42.0 1.13 31 23.7 0.43 9 129.1 18.18 19 26.82 58 46.0 0.96 12 18.2 0.41 12 166.8 17.17 20 27.08 58 46.8 1.04 30 22.5 0.48 9 147.5 18.51 Ave 25.17 56 43.0 0.98 22 20.3 0.45 11 146.0 16.99 +/- 1.23 4 1.7 0.08 6 1.7 0.04 2 14.5 2.64 Min 22.70 44 40.6 0.80 12 18.1 0.35 7 119.9 11.36 Max 27.08 63 46.8 1.13 31 23.7 0.53 15 169.8 20.15 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 866 upper limits, 1340 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 : 445 with multiple volume contributions : 193 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 368 with assignment : 639 with unique assignment : 479 with multiple assignment : 160 with reference assignment : 588 with identical reference assignment : 427 with compatible reference assignment : 106 with incompatible reference assignment : 25 with additional reference assignment : 30 with additional assignment : 81 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 4.9 HN PHE 41 5.0 HN LEU 45 3.0 HB3 HIS 51 3.8 HN ALA 57 3.0 HN LYS+ 67 4.0 HB3 GLN 81 4.7 HN GLU- 85 3.0 HN ALA 95 2.7 HN ALA 96 8.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 770 with multiple volume contributions : 344 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 567 with assignment : 1225 with unique assignment : 884 with multiple assignment : 341 with reference assignment : 1128 with identical reference assignment : 774 with compatible reference assignment : 256 with incompatible reference assignment : 45 with additional reference assignment : 53 with additional assignment : 150 Atoms with eliminated volume contribution > 2.5: HA ASN 38 4.0 HA GLU- 40 5.8 HB2 ASP- 44 3.0 QD2 LEU 54 3.0 HA ASN 65 3.1 HD3 ARG+ 71 3.9 HA ASP- 74 3.0 HG LEU 79 4.8 HB2 LEU 82 4.9 HA TYR 87 3.0 HA GLN 89 2.8 HG2 GLU- 93 3.8 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 : 73 with multiple volume contributions : 47 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 110 with assignment : 117 with unique assignment : 77 with multiple assignment : 40 with reference assignment : 93 with identical reference assignment : 56 with compatible reference assignment : 23 with incompatible reference assignment : 9 with additional reference assignment : 5 with additional assignment : 29 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, 1211 of 3752 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.94E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2260 of 3752 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.20E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 281 of 3752 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.10E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3752 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1163 of 3646 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.81E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 519 upper limits added, 0/8 at lower/upper bound, average 4.35 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 519 upper limits, 669 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 149 28.7% 4.00-4.99 A: 296 57.0% 5.00-5.99 A: 70 13.5% 6.00- A: 0 0.0% All: 519 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2210 of 3646 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.55E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 957 upper limits added, 10/22 at lower/upper bound, average 4.15 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 957 upper limits, 1283 assignments. - candid: caltab Distance constraints: -2.99 A: 57 6.0% 3.00-3.99 A: 321 33.5% 4.00-4.99 A: 467 48.8% 5.00-5.99 A: 112 11.7% 6.00- A: 0 0.0% All: 957 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 273 of 3646 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.75E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 97 upper limits added, 0/0 at lower/upper bound, average 4.18 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 97 upper limits, 142 assignments. - candid: caltab Distance constraints: -2.99 A: 6 6.2% 3.00-3.99 A: 25 25.8% 4.00-4.99 A: 65 67.0% 5.00-5.99 A: 1 1.0% 6.00- A: 0 0.0% All: 97 100.0% - candid: distance delete 142 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 519 upper limits, 669 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 957 upper limits, 1283 assignments. - candid: distance unique 336 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 97 upper limits, 142 assignments. - candid: distance unique 24 duplicate distance constraints deleted. - candid: distance multiple 401 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 812 upper limits, 1156 assignments. - candid: caltab Distance constraints: -2.99 A: 18 2.2% 3.00-3.99 A: 203 25.0% 4.00-4.99 A: 457 56.3% 5.00-5.99 A: 134 16.5% 6.00- A: 0 0.0% All: 812 100.0% - 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, 812 upper limits, 1156 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 39328). Structure annealed in 15 s, f = 19.4813. Structure annealed in 15 s, f = 12.6441. Structure annealed in 16 s, f = 10.9434. Structure annealed in 15 s, f = 11.5347. Structure annealed in 15 s, f = 7.85329. Structure annealed in 15 s, f = 20.5183. Structure annealed in 16 s, f = 116.141. Structure annealed in 15 s, f = 19.0888. Structure annealed in 15 s, f = 26.6365. Structure annealed in 15 s, f = 18.2487. Structure annealed in 15 s, f = 16.4125. Structure annealed in 15 s, f = 12.1234. Structure annealed in 16 s, f = 20.2787. Structure annealed in 15 s, f = 13.2886. Structure annealed in 15 s, f = 19.7619. Structure annealed in 15 s, f = 14.3903. Structure annealed in 16 s, f = 67.2096. Structure annealed in 15 s, f = 14.1299. Structure annealed in 15 s, f = 40.3044. Structure annealed in 15 s, f = 9.77685. Structure annealed in 15 s, f = 24.6903. Structure annealed in 15 s, f = 19.9153. Structure annealed in 15 s, f = 20.7664. Structure annealed in 15 s, f = 9.71739. Structure annealed in 15 s, f = 23.9452. Structure annealed in 15 s, f = 9.96779. Structure annealed in 15 s, f = 13.0888. Structure annealed in 15 s, f = 19.7396. Structure annealed in 15 s, f = 11.3136. Structure annealed in 15 s, f = 12.7149. Structure annealed in 15 s, f = 9.49863. Structure annealed in 15 s, f = 30.5927. Structure annealed in 15 s, f = 20.8881. Structure annealed in 15 s, f = 13.5507. Structure annealed in 15 s, f = 10.4597. Structure annealed in 15 s, f = 11.3410. Structure annealed in 15 s, f = 13.4888. Structure annealed in 15 s, f = 16.0621. Structure annealed in 15 s, f = 21.3144. Structure annealed in 15 s, f = 15.8711. Structure annealed in 16 s, f = 11.8471. Structure annealed in 16 s, f = 10.6612. Structure annealed in 15 s, f = 16.8875. Structure annealed in 15 s, f = 14.1497. Structure annealed in 16 s, f = 84.6573. Structure annealed in 15 s, f = 9.74026. Structure annealed in 15 s, f = 26.8023. Structure annealed in 15 s, f = 20.1367. Structure annealed in 15 s, f = 20.7474. Structure annealed in 16 s, f = 22.1620. Structure annealed in 15 s, f = 56.2007. Structure annealed in 15 s, f = 17.0634. Structure annealed in 16 s, f = 33.6617. Structure annealed in 16 s, f = 9.01816. Structure annealed in 15 s, f = 17.9835. Structure annealed in 15 s, f = 10.3505. Structure annealed in 15 s, f = 21.6759. Structure annealed in 15 s, f = 23.0562. Structure annealed in 15 s, f = 30.2453. Structure annealed in 15 s, f = 12.6957. Structure annealed in 15 s, f = 17.2858. Structure annealed in 15 s, f = 14.5606. Structure annealed in 15 s, f = 14.4076. Structure annealed in 15 s, f = 14.5619. Structure annealed in 15 s, f = 17.7160. Structure annealed in 15 s, f = 18.7193. Structure annealed in 15 s, f = 32.0561. Structure annealed in 16 s, f = 15.3616. Structure annealed in 15 s, f = 9.90836. Structure annealed in 15 s, f = 16.2038. Structure annealed in 15 s, f = 24.9881. Structure annealed in 15 s, f = 20.0889. Structure annealed in 15 s, f = 15.0096. Structure annealed in 15 s, f = 13.6842. Structure annealed in 16 s, f = 37.6834. Structure annealed in 16 s, f = 10.9507. Structure annealed in 16 s, f = 20.0198. Structure annealed in 15 s, f = 22.3272. Structure annealed in 15 s, f = 12.7132. Structure annealed in 16 s, f = 17.2605. Structure annealed in 15 s, f = 29.5009. Structure annealed in 15 s, f = 17.4381. Structure annealed in 15 s, f = 10.7346. Structure annealed in 15 s, f = 21.5207. Structure annealed in 15 s, f = 9.96261. Structure annealed in 15 s, f = 9.49249. Structure annealed in 15 s, f = 12.3680. Structure annealed in 15 s, f = 12.2063. Structure annealed in 15 s, f = 15.6993. Structure annealed in 15 s, f = 18.0044. Structure annealed in 15 s, f = 19.5149. Structure annealed in 15 s, f = 29.9066. Structure annealed in 15 s, f = 11.3175. Structure annealed in 15 s, f = 20.5137. Structure annealed in 15 s, f = 11.8344. Structure annealed in 15 s, f = 21.5351. Structure annealed in 15 s, f = 11.1639. Structure annealed in 14 s, f = 17.0198. Structure annealed in 15 s, f = 10.0644. Structure annealed in 14 s, f = 19.6872. 100 structures finished in 139 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 7.85 76 19.6 0.65 6 9.4 0.35 2 84.2 16.41 2 9.02 73 20.8 0.67 5 11.4 0.34 4 96.7 15.83 3 9.49 84 22.0 0.54 5 12.1 0.37 5 97.2 15.37 4 9.50 71 20.8 0.89 2 9.9 0.21 6 91.5 15.99 5 9.72 83 22.2 0.77 3 12.0 0.28 6 116.4 16.50 6 9.74 74 21.6 0.78 4 10.9 0.32 5 100.1 15.74 7 9.78 81 22.8 0.58 6 11.6 0.41 4 88.8 16.89 8 9.91 84 22.8 0.59 6 11.5 0.35 8 119.5 13.23 9 9.96 78 22.0 0.73 4 12.0 0.37 7 117.3 15.09 10 9.97 77 22.0 0.74 4 12.9 0.30 6 107.2 15.06 11 10.06 85 23.6 0.55 2 12.6 0.28 9 124.1 16.08 12 10.35 79 21.8 0.67 11 11.7 0.34 8 101.6 15.04 13 10.46 77 22.1 0.63 9 12.8 0.25 5 109.9 16.56 14 10.66 82 22.7 0.53 8 13.6 0.41 6 109.8 15.36 15 10.73 75 22.1 0.90 5 11.9 0.29 9 116.3 14.66 16 10.94 74 22.3 0.83 10 10.1 0.32 5 100.1 11.59 17 10.95 82 23.6 0.91 10 13.1 0.39 6 103.4 15.45 18 11.16 69 22.1 1.05 10 11.9 0.32 3 96.4 14.38 19 11.31 78 24.2 0.74 10 13.3 0.36 6 103.2 15.29 20 11.32 79 23.2 0.86 10 12.6 0.36 5 91.2 16.07 Ave 10.14 78 22.2 0.73 7 11.9 0.33 6 103.7 15.33 +/- 0.83 4 1.0 0.14 3 1.1 0.05 2 10.8 1.19 Min 7.85 69 19.6 0.53 2 9.4 0.21 2 84.2 11.59 Max 11.32 85 24.2 1.05 11 13.6 0.41 9 124.1 16.89 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, 812 upper limits, 1156 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 : 473 with multiple volume contributions : 165 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 366 with assignment : 641 with unique assignment : 501 with multiple assignment : 140 with reference assignment : 588 with identical reference assignment : 438 with compatible reference assignment : 95 with incompatible reference assignment : 26 with additional reference assignment : 29 with additional assignment : 82 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 5.0 HA ASN 38 5.0 HN PHE 41 5.0 HN LEU 45 3.0 HB3 HIS 51 3.7 HN ALA 57 2.9 HN LYS+ 67 3.9 HB3 GLN 81 4.7 HN GLU- 85 2.9 HN TYR 87 2.7 HN ALA 96 8.0 HN GLY 97 4.0 HN TYR 101 3.9 Peaks: selected : 1792 with diagonal assignment : 203 without assignment possibility : 475 with one assignment possibility : 110 with multiple assignment possibilities : 1004 with given assignment possibilities : 0 with unique volume contribution : 844 with multiple volume contributions : 270 eliminated by violation filter : 0 Peaks: selected : 1792 without assignment : 564 with assignment : 1228 with unique assignment : 952 with multiple assignment : 276 with reference assignment : 1128 with identical reference assignment : 826 with compatible reference assignment : 200 with incompatible reference assignment : 50 with additional reference assignment : 52 with additional assignment : 152 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.9 HA GLU- 40 5.8 HB2 ASP- 44 3.0 QD2 LEU 54 2.9 HB3 SER 63 2.5 HA ASN 65 3.3 HA ASP- 74 2.7 HG LEU 79 4.7 HB2 LEU 82 5.0 HA TYR 87 3.0 HG2 GLU- 93 3.5 HA ALA 96 3.7 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 : 82 with multiple volume contributions : 38 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 110 with assignment : 117 with unique assignment : 86 with multiple assignment : 31 with reference assignment : 93 with identical reference assignment : 60 with compatible reference assignment : 19 with incompatible reference assignment : 9 with additional reference assignment : 5 with additional assignment : 29 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, 1171 of 3599 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 9.10E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2167 of 3599 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.54E+08 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 261 of 3599 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.26E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3599 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1133 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.75E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 517 upper limits added, 0/46 at lower/upper bound, average 4.64 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 517 upper limits, 637 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 66 12.8% 4.00-4.99 A: 297 57.4% 5.00-5.99 A: 154 29.8% 6.00- A: 0 0.0% All: 517 100.0% - candid: peaks select " ** list=2" 1792 of 3026 peaks, 2131 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.90E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 963 upper limits added, 1/164 at lower/upper bound, average 4.66 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 963 upper limits, 1210 assignments. - candid: caltab Distance constraints: -2.99 A: 19 2.0% 3.00-3.99 A: 165 17.1% 4.00-4.99 A: 407 42.3% 5.00-5.99 A: 372 38.6% 6.00- A: 0 0.0% All: 963 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 255 of 3519 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.21E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 97 upper limits added, 0/19 at lower/upper bound, average 4.84 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 97 upper limits, 124 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.0% 3.00-3.99 A: 11 11.3% 4.00-4.99 A: 42 43.3% 5.00-5.99 A: 43 44.3% 6.00- A: 0 0.0% All: 97 100.0% - candid: distance delete 124 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 517 upper limits, 637 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 963 upper limits, 1210 assignments. - candid: distance unique 359 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 97 upper limits, 124 assignments. - candid: distance unique 30 duplicate distance constraints deleted. - candid: distance multiple 457 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 731 upper limits, 966 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 73 10.0% 4.00-4.99 A: 289 39.5% 5.00-5.99 A: 362 49.5% 6.00- A: 0 0.0% All: 731 100.0% - 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, 731 upper limits, 966 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 39328). Structure annealed in 14 s, f = 8.59522. Structure annealed in 14 s, f = 34.3076. Structure annealed in 14 s, f = 11.1935. Structure annealed in 14 s, f = 13.2646. Structure annealed in 14 s, f = 28.6073. Structure annealed in 14 s, f = 11.2971. Structure annealed in 14 s, f = 6.81223. Structure annealed in 14 s, f = 10.0887. Structure annealed in 14 s, f = 12.5178. Structure annealed in 14 s, f = 54.1284. Structure annealed in 14 s, f = 5.65606. Structure annealed in 14 s, f = 10.2247. Structure annealed in 14 s, f = 7.74342. Structure annealed in 14 s, f = 20.1077. Structure annealed in 14 s, f = 5.65627. Structure annealed in 14 s, f = 12.9060. Structure annealed in 14 s, f = 5.97450. Structure annealed in 14 s, f = 5.50300. Structure annealed in 14 s, f = 14.9094. Structure annealed in 15 s, f = 25.4809. Structure annealed in 14 s, f = 11.3190. Structure annealed in 14 s, f = 8.68577. Structure annealed in 14 s, f = 7.87769. Structure annealed in 14 s, f = 8.23028. Structure annealed in 14 s, f = 50.4200. Structure annealed in 14 s, f = 6.38417. Structure annealed in 14 s, f = 6.81536. Structure annealed in 14 s, f = 12.9020. Structure annealed in 14 s, f = 10.8833. Structure annealed in 14 s, f = 7.35726. Structure annealed in 14 s, f = 8.28959. Structure annealed in 14 s, f = 8.55545. Structure annealed in 15 s, f = 47.2846. Structure annealed in 14 s, f = 8.74995. Structure annealed in 15 s, f = 47.0877. Structure annealed in 15 s, f = 38.4987. Structure annealed in 14 s, f = 7.52315. Structure annealed in 14 s, f = 7.34433. Structure annealed in 14 s, f = 39.5193. Structure annealed in 14 s, f = 21.9011. Structure annealed in 14 s, f = 11.0813. Structure annealed in 14 s, f = 11.7825. Structure annealed in 14 s, f = 7.27986. Structure annealed in 14 s, f = 6.91597. Structure annealed in 15 s, f = 58.3532. Structure annealed in 14 s, f = 12.4055. Structure annealed in 14 s, f = 10.2867. Structure annealed in 14 s, f = 5.01368. Structure annealed in 14 s, f = 10.1610. Structure annealed in 14 s, f = 8.09144. Structure annealed in 14 s, f = 7.84966. Structure annealed in 14 s, f = 7.24948. Structure annealed in 14 s, f = 10.6876. Structure annealed in 14 s, f = 14.9249. Structure annealed in 14 s, f = 18.1120. Structure annealed in 14 s, f = 6.65677. Structure annealed in 14 s, f = 6.83598. Structure annealed in 15 s, f = 55.4475. Structure annealed in 14 s, f = 7.54576. Structure annealed in 14 s, f = 7.18208. Structure annealed in 14 s, f = 8.57505. Structure annealed in 14 s, f = 7.12305. Structure annealed in 14 s, f = 8.64033. Structure annealed in 14 s, f = 7.86618. Structure annealed in 14 s, f = 5.38617. Structure annealed in 14 s, f = 8.96428. Structure annealed in 14 s, f = 9.19470. Structure annealed in 14 s, f = 12.0738. Structure annealed in 14 s, f = 10.3474. Structure annealed in 14 s, f = 10.6189. Structure annealed in 14 s, f = 8.40701. Structure annealed in 14 s, f = 5.60832. Structure annealed in 14 s, f = 9.57822. Structure annealed in 14 s, f = 12.3136. Structure annealed in 14 s, f = 12.5407. Structure annealed in 14 s, f = 9.16416. Structure annealed in 14 s, f = 12.0845. Structure annealed in 14 s, f = 6.92546. Structure annealed in 14 s, f = 10.7783. Structure annealed in 14 s, f = 5.29347. Structure annealed in 14 s, f = 7.74309. Structure annealed in 14 s, f = 5.81979. Structure annealed in 14 s, f = 11.8227. Structure annealed in 14 s, f = 7.03929. Structure annealed in 14 s, f = 5.82900. Structure annealed in 14 s, f = 82.7017. Structure annealed in 14 s, f = 11.0095. Structure annealed in 14 s, f = 10.0478. Structure annealed in 14 s, f = 5.61307. Structure annealed in 14 s, f = 8.47298. Structure annealed in 14 s, f = 15.2572. Structure annealed in 14 s, f = 5.35768. Structure annealed in 14 s, f = 7.07497. Structure annealed in 14 s, f = 6.46738. Structure annealed in 14 s, f = 6.66421. Structure annealed in 14 s, f = 7.92996. Structure annealed in 14 s, f = 19.0172. Structure annealed in 13 s, f = 15.5324. Structure annealed in 13 s, f = 13.2894. Structure annealed in 14 s, f = 21.3110. 100 structures finished in 128 s (1 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.01 23 8.5 1.50 1 4.4 0.23 2 50.4 5.52 2 5.29 24 8.9 1.42 1 4.7 0.27 1 46.6 6.64 3 5.36 29 10.0 1.42 2 4.6 0.23 2 55.0 6.19 4 5.39 25 9.1 1.46 2 5.8 0.24 2 59.0 6.62 5 5.50 26 8.9 1.48 2 5.0 0.23 3 54.6 8.74 6 5.61 31 10.1 1.55 1 5.1 0.24 4 55.3 6.10 7 5.61 30 10.1 1.49 1 5.3 0.25 3 52.4 6.63 8 5.66 31 9.6 1.56 2 4.8 0.23 2 59.2 5.62 9 5.66 32 9.8 1.48 2 5.9 0.23 1 50.4 6.06 10 5.82 30 10.6 1.56 0 5.6 0.18 2 61.4 6.37 11 5.83 25 8.4 1.50 3 7.4 0.30 2 54.2 7.24 12 5.97 33 10.6 1.46 1 6.5 0.30 3 52.3 6.42 13 6.38 23 10.2 1.47 4 5.2 0.29 2 45.1 6.89 14 6.47 26 10.1 1.49 4 5.4 0.29 4 46.5 5.93 15 6.66 24 9.7 1.49 4 5.4 0.28 4 50.6 7.73 16 6.66 33 10.6 1.48 4 6.7 0.50 1 51.2 5.56 17 6.81 30 11.2 1.45 4 6.0 0.29 3 59.6 8.39 18 6.82 36 12.0 1.41 2 6.4 0.23 4 77.5 7.95 19 6.84 35 12.1 1.55 0 6.9 0.18 2 77.3 7.46 20 6.92 33 10.6 1.46 6 8.4 0.53 2 57.3 5.93 Ave 6.01 29 10.1 1.48 2 5.8 0.27 2 55.8 6.70 +/- 0.60 4 1.0 0.04 2 1.0 0.09 1 8.4 0.92 Min 5.01 23 8.4 1.41 0 4.4 0.18 1 45.1 5.52 Max 6.92 36 12.1 1.56 6 8.4 0.53 4 77.5 8.74 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, 731 upper limits, 966 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 : 633 with multiple volume contributions : 0 eliminated by violation filter : 5 Peaks: selected : 1007 without assignment : 383 with assignment : 624 with unique assignment : 624 with multiple assignment : 0 with reference assignment : 588 with identical reference assignment : 509 with compatible reference assignment : 0 with incompatible reference assignment : 47 with additional reference assignment : 32 with additional assignment : 68 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.9 HA ASN 38 4.9 HN PHE 41 5.7 HN ASP- 42 3.0 HN LEU 45 3.0 HB3 HIS 51 3.9 HN ARG+ 52 2.8 HN ARG+ 58 2.6 HB3 GLN 81 3.0 HN GLU- 85 4.4 HN ALA 96 6.9 HN GLY 97 3.8 HN TYR 101 3.7 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 : 1103 with multiple volume contributions : 0 eliminated by violation filter : 11 Peaks: selected : 1792 without assignment : 583 with assignment : 1209 with unique assignment : 1209 with multiple assignment : 0 with reference assignment : 1128 with identical reference assignment : 996 with compatible reference assignment : 0 with incompatible reference assignment : 74 with additional reference assignment : 58 with additional assignment : 139 Atoms with eliminated volume contribution > 2.5: HA ASN 38 3.9 HA GLU- 40 7.2 HB2 ASP- 44 2.7 QD2 LEU 54 3.0 HB3 SER 63 2.6 HB THR 64 2.5 HA ASN 65 3.8 HG2 LYS+ 67 2.9 HD3 ARG+ 71 3.6 HG LEU 79 3.1 QD2 LEU 79 2.8 HB2 LEU 82 4.8 HA TYR 87 3.0 HG2 GLU- 93 3.0 HA ALA 96 3.6 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 : 120 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 110 with assignment : 117 with unique assignment : 117 with multiple assignment : 0 with reference assignment : 93 with identical reference assignment : 75 with compatible reference assignment : 0 with incompatible reference assignment : 13 with additional reference assignment : 5 with additional assignment : 29 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.5 HE1 HIS 75 2.7 - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1007 of 3026 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.82E+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 7.04E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3026 peaks, 227 of 3026 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.83E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3026 peaks deleted. - candid: peaks select ** 3026 of 3026 peaks, 3026 of 3026 assignments selected. - candid: peaks select " ** list=1" 1007 of 3026 peaks, 1007 of 3026 assignments selected. - candid: write peaks n15no-cycle7.peaks Peak list "n15no-cycle7.peaks" written, 1007 peaks, 580 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 3.40E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 503 upper limits added, 0/74 at lower/upper bound, average 4.78 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 503 upper limits, 503 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 37 7.4% 4.00-4.99 A: 272 54.1% 5.00-5.99 A: 194 38.6% 6.00- A: 0 0.0% All: 503 100.0% - 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, 1150 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 2.07E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 947 upper limits added, 0/183 at lower/upper bound, average 4.71 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 947 upper limits, 947 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.4% 3.00-3.99 A: 149 15.7% 4.00-4.99 A: 391 41.3% 5.00-5.99 A: 394 41.6% 6.00- A: 0 0.0% All: 947 100.0% - candid: peaks select " ** list=3" 227 of 3026 peaks, 227 of 3026 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 108 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 93 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.13E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 95 upper limits added, 0/16 at lower/upper bound, average 4.80 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 95 upper limits, 95 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 11 11.6% 4.00-4.99 A: 45 47.4% 5.00-5.99 A: 38 40.0% 6.00- A: 0 0.0% All: 95 100.0% - candid: distance delete 95 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 503 upper limits, 503 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 947 upper limits, 947 assignments. - candid: distance unique 434 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 95 upper limits, 95 assignments. - candid: distance unique 40 duplicate distance constraints deleted. - candid: distance multiple 417 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 654 upper limits, 654 assignments. - candid: caltab Distance constraints: -2.99 A: 6 0.9% 3.00-3.99 A: 42 6.4% 4.00-4.99 A: 257 39.3% 5.00-5.99 A: 349 53.4% 6.00- A: 0 0.0% All: 654 100.0% - 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, 654 upper limits, 654 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 39328). Structure annealed in 13 s, f = 4.86219. Structure annealed in 13 s, f = 4.94199. Structure annealed in 13 s, f = 4.09510. Structure annealed in 13 s, f = 2.61377. Structure annealed in 13 s, f = 5.02823. Structure annealed in 13 s, f = 5.22135. Structure annealed in 13 s, f = 48.7991. Structure annealed in 13 s, f = 4.91357. Structure annealed in 13 s, f = 3.79611. Structure annealed in 13 s, f = 6.03102. Structure annealed in 13 s, f = 3.97091. Structure annealed in 13 s, f = 50.8655. Structure annealed in 13 s, f = 8.68771. Structure annealed in 13 s, f = 9.75968. Structure annealed in 13 s, f = 11.5365. Structure annealed in 13 s, f = 8.74850. Structure annealed in 13 s, f = 3.78417. Structure annealed in 13 s, f = 2.40607. Structure annealed in 13 s, f = 7.20675. Structure annealed in 13 s, f = 5.90342. Structure annealed in 13 s, f = 4.68742. Structure annealed in 13 s, f = 5.04282. Structure annealed in 13 s, f = 6.86252. Structure annealed in 13 s, f = 3.00997. Structure annealed in 13 s, f = 9.16134. Structure annealed in 13 s, f = 6.05957. Structure annealed in 13 s, f = 57.6615. Structure annealed in 13 s, f = 9.37360. Structure annealed in 13 s, f = 3.89336. Structure annealed in 13 s, f = 6.35228. Structure annealed in 13 s, f = 5.06173. Structure annealed in 13 s, f = 6.53067. Structure annealed in 13 s, f = 2.56158. Structure annealed in 13 s, f = 4.90811. Structure annealed in 13 s, f = 2.78077. Structure annealed in 13 s, f = 11.3976. Structure annealed in 13 s, f = 4.63834. Structure annealed in 13 s, f = 2.79231. Structure annealed in 13 s, f = 3.95654. Structure annealed in 13 s, f = 4.75696. Structure annealed in 13 s, f = 2.61748. Structure annealed in 13 s, f = 8.74496. Structure annealed in 13 s, f = 5.11808. Structure annealed in 13 s, f = 9.83836. Structure annealed in 13 s, f = 51.6370. Structure annealed in 13 s, f = 72.2214. Structure annealed in 13 s, f = 3.60059. Structure annealed in 13 s, f = 6.70728. Structure annealed in 13 s, f = 14.3691. Structure annealed in 13 s, f = 5.11867. Structure annealed in 13 s, f = 4.06064. Structure annealed in 13 s, f = 3.93387. Structure annealed in 13 s, f = 41.6705. Structure annealed in 13 s, f = 5.25199. Structure annealed in 13 s, f = 2.28906. Structure annealed in 13 s, f = 5.98810. Structure annealed in 13 s, f = 4.74351. Structure annealed in 13 s, f = 5.13689. Structure annealed in 13 s, f = 50.6051. Structure annealed in 13 s, f = 3.31274. Structure annealed in 13 s, f = 7.77484. Structure annealed in 13 s, f = 5.85547. Structure annealed in 13 s, f = 39.4929. Structure annealed in 13 s, f = 37.8387. Structure annealed in 13 s, f = 3.71407. Structure annealed in 13 s, f = 3.78248. Structure annealed in 13 s, f = 7.23988. Structure annealed in 13 s, f = 4.41096. Structure annealed in 13 s, f = 2.81328. Structure annealed in 13 s, f = 3.72968. Structure annealed in 13 s, f = 41.9359. Structure annealed in 13 s, f = 3.61975. Structure annealed in 13 s, f = 45.4994. Structure annealed in 13 s, f = 3.30079. Structure annealed in 13 s, f = 3.77241. Structure annealed in 13 s, f = 10.0714. Structure annealed in 13 s, f = 2.41342. Structure annealed in 13 s, f = 2.88120. Structure annealed in 13 s, f = 3.04226. Structure annealed in 13 s, f = 2.49921. Structure annealed in 13 s, f = 4.80708. Structure annealed in 13 s, f = 7.06359. Structure annealed in 13 s, f = 6.97017. Structure annealed in 13 s, f = 5.33563. Structure annealed in 13 s, f = 4.46276. Structure annealed in 13 s, f = 5.10595. Structure annealed in 13 s, f = 3.00043. Structure annealed in 13 s, f = 2.30017. Structure annealed in 13 s, f = 3.37093. Structure annealed in 13 s, f = 5.48706. Structure annealed in 13 s, f = 2.85410. Structure annealed in 13 s, f = 2.48024. Structure annealed in 13 s, f = 3.83015. Structure annealed in 13 s, f = 20.2237. Structure annealed in 13 s, f = 4.61429. Structure annealed in 13 s, f = 2.49028. Structure annealed in 13 s, f = 17.7463. Structure annealed in 13 s, f = 2.58856. Structure annealed in 13 s, f = 4.34007. Structure annealed in 13 s, f = 68.3110. 100 structures finished in 119 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 2.29 18 5.8 0.51 2 3.4 0.25 2 40.1 6.08 2 2.30 16 5.9 0.51 1 3.8 0.27 1 43.6 6.14 3 2.41 21 7.3 0.49 1 3.9 0.22 1 36.2 5.12 4 2.41 16 6.5 0.49 2 4.1 0.27 2 40.5 5.81 5 2.48 24 7.0 0.49 1 4.5 0.25 2 51.3 6.69 6 2.49 19 6.6 0.54 1 4.0 0.23 2 40.7 5.10 7 2.50 21 7.0 0.51 1 3.9 0.24 2 36.4 5.65 8 2.56 22 6.9 0.49 1 4.9 0.22 1 39.3 5.55 9 2.59 22 6.9 0.54 1 4.9 0.23 1 41.8 5.37 10 2.61 21 6.7 0.64 2 4.5 0.29 1 48.0 6.34 11 2.62 25 6.7 0.61 2 4.8 0.30 1 37.6 5.35 12 2.75 24 7.7 0.53 3 4.7 0.26 1 49.6 5.28 13 2.79 21 7.0 0.51 1 4.4 0.22 2 58.2 5.58 14 2.81 26 7.6 0.53 2 4.9 0.23 2 55.4 7.15 15 2.85 26 8.1 0.53 1 5.6 0.22 1 42.9 5.07 16 2.88 24 7.0 0.50 3 4.5 0.26 2 46.4 6.11 17 3.00 28 8.2 0.51 3 4.9 0.23 2 52.4 5.59 18 3.01 24 7.9 0.51 1 4.9 0.25 1 38.8 5.53 19 3.04 28 8.0 0.62 3 4.9 0.25 2 47.7 8.57 20 3.30 26 7.7 0.51 1 5.0 0.23 4 79.6 11.93 Ave 2.68 23 7.1 0.53 2 4.5 0.25 2 46.3 6.20 +/- 0.27 3 0.7 0.04 1 0.5 0.02 1 9.8 1.54 Min 2.29 16 5.8 0.49 1 3.4 0.22 1 36.2 5.07 Max 3.30 28 8.2 0.64 3 5.6 0.30 4 79.6 11.93 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 16:23:45