09-Jan-2005 14:52:24 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, 589 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 HB3 ARG+ 52 1.473 1.441 0.032 1 HB3 LEU 54 1.857 1.628 0.229 1 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 6.952 6.862 0.091 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 47 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+ 73 400 1 -0.229 HB3 LEU 54 441 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 65 739 1 -0.032 HB3 ARG+ 52 745 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 -0.089 QE TYR 87 1151 2 -0.091 QE TYR 87 1297 1 -0.089 QE TYR 87 1297 2 -0.091 QE TYR 87 58 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, 1799 peaks, 1133 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 HB3 HIS 51 2.699 2.692 0.037 11 HB3 ARG+ 52 1.473 1.440 0.033 17 HN CYS 53 8.712 8.715 0.032 6 HB3 LEU 54 1.857 1.857 0.237 16 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 0.195 14 QE PHE 60 6.730 6.756 0.031 7 HN THR 64 7.904 7.896 0.030 5 CA THR 64 57.728 66.776 9.048 6 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 6.952 6.896 0.161 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 46 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 82 582 1 -0.033 HB3 ARG+ 52 582 2 -0.033 HB3 ARG+ 52 590 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- 93 703 1 0.195 HB2 PHE 60 703 2 0.037 HB3 HIS 51 704 2 0.036 HB3 HIS 51 710 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 79 835 3 9.024 CA THR 64 837 3 9.048 CA THR 64 891 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 1201 1 -0.033 HB3 ARG+ 52 1202 2 -0.033 HB3 ARG+ 52 1203 1 -0.033 HB3 ARG+ 52 1203 2 -0.033 HB3 ARG+ 52 1204 2 -0.033 HB3 ARG+ 52 1205 2 -0.033 HB3 ARG+ 52 1206 2 -0.033 HB3 ARG+ 52 1207 2 -0.033 HB3 ARG+ 52 1208 2 -0.033 HB3 ARG+ 52 1210 1 -0.033 HB3 ARG+ 52 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 1416 3 9.024 CA THR 64 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 1791 2 0.038 HB3 ASN 65 1803 1 -0.118 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 1870 2 -0.033 HB3 ARG+ 52 1871 2 -0.033 HB3 ARG+ 52 1880 3 9.048 CA THR 64 1882 3 9.048 CA THR 64 1893 3 9.048 CA THR 64 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 2117 2 -0.033 HB3 ARG+ 52 2119 2 -0.033 HB3 ARG+ 52 2120 2 -0.033 HB3 ARG+ 52 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 2260 1 -0.161 QE TYR 87 2263 2 0.033 HB3 LYS+ 77 117 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, 92 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 QE TYR 87 6.952 6.829 0.123 1 QB ALA 92 1.459 1.420 0.039 1 10 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 74 1 -0.123 QE TYR 87 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 15 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 2213 of 6590 assignments selected. - candid:standard: atom calibrate * peaklist=1 dref=4.0 Calibration constant 9.69E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 545 upper limits added, 0/3 at lower/upper bound, average 3.95 A. - candid: write upl n15no-cycle1.upl Distance constraint file "n15no-cycle1.upl" written, 545 upper limits, 1745 assignments. - candid: caltab Distance constraints: -2.99 A: 13 2.4% 3.00-3.99 A: 284 52.1% 4.00-4.99 A: 238 43.7% 5.00-5.99 A: 10 1.8% 6.00- A: 0 0.0% All: 545 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3943 of 6590 assignments selected. - candid:standard: atom calibrate * peaklist=2 dref=4.0 Calibration constant 4.85E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 990 upper limits added, 23/13 at lower/upper bound, average 3.79 A. - candid: write upl c13no-cycle1.upl Distance constraint file "c13no-cycle1.upl" written, 990 upper limits, 3040 assignments. - candid: caltab Distance constraints: -2.99 A: 123 12.4% 3.00-3.99 A: 492 49.7% 4.00-4.99 A: 343 34.6% 5.00-5.99 A: 32 3.2% 6.00- A: 0 0.0% All: 990 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 434 of 6590 assignments selected. - candid:standard: atom calibrate * peaklist=3 dref=4.0 Calibration constant 2.78E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 99 upper limits added, 3/0 at lower/upper bound, average 3.47 A. - candid: write upl c13noar-cycle1.upl Distance constraint file "c13noar-cycle1.upl" written, 99 upper limits, 305 assignments. - candid: caltab Distance constraints: -2.99 A: 14 14.1% 3.00-3.99 A: 74 74.7% 4.00-4.99 A: 11 11.1% 5.00-5.99 A: 0 0.0% 6.00- A: 0 0.0% All: 99 100.0% - candid: distance delete 305 distance constraints deleted. - candid: read upl n15no-cycle1.upl append Distance constraint file "n15no-cycle1.upl" read, 545 upper limits, 1745 assignments. - candid: read upl c13no-cycle1.upl append Distance constraint file "c13no-cycle1.upl" read, 990 upper limits, 3040 assignments. - candid: distance unique 78 duplicate distance constraints deleted. - candid: read upl c13noar-cycle1.upl append Distance constraint file "c13noar-cycle1.upl" read, 99 upper limits, 305 assignments. - candid: distance unique 7 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 223 of 1549 distance constraints, 653 of 4932 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced 223 constraints: 3 unchanged, 220 combined, 0 deleted. - candid: distance select "*, *" 1549 of 1549 distance constraints, 5615 of 5615 assignments selected. - candid: distance multiple 414 distance constraints deleted. - candid: write upl cycle1.upl Distance constraint file "cycle1.upl" written, 1135 upper limits, 4456 assignments. - candid: caltab Distance constraints: -2.99 A: 84 7.4% 3.00-3.99 A: 625 55.1% 4.00-4.99 A: 401 35.3% 5.00-5.99 A: 25 2.2% 6.00- A: 0 0.0% All: 1135 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, 1135 upper limits, 4456 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 29 s, f = 258.304. Structure annealed in 29 s, f = 161.932. Structure annealed in 29 s, f = 172.256. Structure annealed in 29 s, f = 165.902. Structure annealed in 29 s, f = 153.917. Structure annealed in 30 s, f = 254.406. Structure annealed in 29 s, f = 190.479. Structure annealed in 28 s, f = 149.020. Structure annealed in 29 s, f = 161.419. Structure annealed in 29 s, f = 167.471. Structure annealed in 29 s, f = 162.480. Structure annealed in 29 s, f = 151.289. Structure annealed in 29 s, f = 225.788. Structure annealed in 29 s, f = 177.021. Structure annealed in 29 s, f = 182.526. Structure annealed in 29 s, f = 143.007. Structure annealed in 29 s, f = 138.894. Structure annealed in 30 s, f = 247.843. Structure annealed in 29 s, f = 169.306. Structure annealed in 29 s, f = 186.394. Structure annealed in 29 s, f = 189.293. Structure annealed in 30 s, f = 174.129. Structure annealed in 29 s, f = 206.560. Structure annealed in 29 s, f = 221.429. Structure annealed in 29 s, f = 246.700. Structure annealed in 29 s, f = 226.447. Structure annealed in 29 s, f = 200.620. Structure annealed in 29 s, f = 205.645. Structure annealed in 29 s, f = 184.206. Structure annealed in 29 s, f = 130.948. Structure annealed in 29 s, f = 190.196. Structure annealed in 29 s, f = 200.475. Structure annealed in 29 s, f = 197.050. Structure annealed in 29 s, f = 145.436. Structure annealed in 29 s, f = 191.940. Structure annealed in 29 s, f = 142.864. Structure annealed in 29 s, f = 165.677. Structure annealed in 29 s, f = 172.988. Structure annealed in 29 s, f = 212.303. Structure annealed in 29 s, f = 226.792. Structure annealed in 29 s, f = 217.757. Structure annealed in 29 s, f = 173.935. Structure annealed in 29 s, f = 181.589. Structure annealed in 29 s, f = 173.814. Structure annealed in 29 s, f = 193.676. Structure annealed in 29 s, f = 164.474. Structure annealed in 29 s, f = 242.384. Structure annealed in 29 s, f = 170.482. Structure annealed in 29 s, f = 171.314. Structure annealed in 29 s, f = 145.596. Structure annealed in 29 s, f = 208.726. Structure annealed in 29 s, f = 172.174. Structure annealed in 29 s, f = 158.393. Structure annealed in 29 s, f = 223.675. Structure annealed in 29 s, f = 171.315. Structure annealed in 29 s, f = 209.107. Structure annealed in 29 s, f = 135.058. Structure annealed in 29 s, f = 153.775. Structure annealed in 29 s, f = 149.354. Structure annealed in 29 s, f = 154.203. Structure annealed in 29 s, f = 159.636. Structure annealed in 29 s, f = 158.860. Structure annealed in 29 s, f = 178.698. Structure annealed in 29 s, f = 218.779. Structure annealed in 29 s, f = 173.175. Structure annealed in 29 s, f = 223.353. Structure annealed in 30 s, f = 235.823. Structure annealed in 29 s, f = 206.181. Structure annealed in 30 s, f = 151.600. Structure annealed in 29 s, f = 251.349. Structure annealed in 29 s, f = 228.326. Structure annealed in 29 s, f = 142.900. Structure annealed in 29 s, f = 218.008. Structure annealed in 28 s, f = 141.203. Structure annealed in 29 s, f = 199.551. Structure annealed in 29 s, f = 163.508. Structure annealed in 29 s, f = 271.054. Structure annealed in 29 s, f = 143.651. Structure annealed in 29 s, f = 249.801. Structure annealed in 29 s, f = 199.037. Structure annealed in 29 s, f = 216.335. Structure annealed in 29 s, f = 130.367. Structure annealed in 29 s, f = 183.389. Structure annealed in 29 s, f = 167.454. Structure annealed in 29 s, f = 145.309. Structure annealed in 29 s, f = 240.375. Structure annealed in 29 s, f = 123.046. Structure annealed in 29 s, f = 169.557. Structure annealed in 29 s, f = 156.533. Structure annealed in 29 s, f = 304.482. Structure annealed in 29 s, f = 183.832. Structure annealed in 29 s, f = 175.269. Structure annealed in 29 s, f = 265.144. Structure annealed in 29 s, f = 173.052. Structure annealed in 29 s, f = 168.387. Structure annealed in 30 s, f = 131.213. Structure annealed in 28 s, f = 123.776. Structure annealed in 24 s, f = 153.913. Structure annealed in 24 s, f = 229.651. Structure annealed in 29 s, f = 198.570. 100 structures finished in 145 s (1 s/structure). - CANDID:ANNEAL: overview cycle1 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 123.05 6 127.3 2.36 88 56.3 0.63 28 383.1 28.57 2 123.78 6 123.8 2.19 98 55.9 0.59 28 359.2 23.08 3 130.37 7 132.9 2.22 88 51.2 0.58 30 386.8 31.35 4 130.95 6 120.9 1.87 109 63.1 0.65 29 422.1 32.32 5 131.21 4 126.3 1.88 98 59.0 0.67 27 392.7 28.02 6 135.05 5 130.1 1.83 93 57.9 0.78 28 381.3 28.98 7 138.89 7 124.2 1.92 99 58.7 0.85 34 432.5 26.72 8 141.20 7 123.3 1.85 133 70.6 0.80 31 390.2 27.04 9 142.86 4 132.5 2.09 119 68.1 0.76 29 389.8 24.27 10 142.90 8 128.2 2.10 114 64.5 0.82 28 394.1 27.12 11 143.01 9 126.4 2.57 107 63.2 0.79 32 409.8 27.99 12 143.65 7 130.1 2.14 103 60.1 0.77 29 371.9 25.38 13 145.31 10 129.6 2.26 109 62.2 0.73 33 407.8 28.32 14 145.44 8 129.0 2.04 118 66.7 0.67 29 355.5 28.43 15 145.59 10 127.9 2.05 121 68.7 0.83 30 453.5 22.91 16 149.02 9 130.2 2.16 112 65.8 0.78 30 420.2 40.07 17 149.35 10 131.8 1.90 107 63.7 0.82 33 423.6 29.72 18 151.24 11 127.2 2.09 92 51.5 0.61 30 529.8 58.30 19 151.60 6 138.5 2.21 132 70.5 0.85 33 405.9 23.82 20 153.77 11 133.2 1.77 121 70.8 0.80 29 379.2 39.48 Ave 140.91 8 128.7 2.07 108 62.4 0.74 30 404.4 30.09 +/- 8.83 2 4.0 0.20 13 5.9 0.09 2 37.4 7.85 Min 123.05 4 120.9 1.77 88 51.2 0.58 27 355.5 22.91 Max 153.77 11 138.5 2.57 133 70.8 0.85 34 529.8 58.30 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, 1135 upper limits, 4456 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 226 with multiple volume contributions : 415 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 365 with assignment : 642 with unique assignment : 282 with multiple assignment : 360 with reference assignment : 589 with identical reference assignment : 268 with compatible reference assignment : 267 with incompatible reference assignment : 26 with additional reference assignment : 28 with additional assignment : 81 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 3.8 HN PHE 41 4.0 HN LEU 45 3.0 HG3 PRO 46 3.4 HB3 HIS 51 3.0 HD22 ASN 65 2.6 HN LYS+ 67 4.0 HN HIS 75 3.0 HB3 GLN 81 4.6 HN GLU- 85 5.0 HN TYR 87 2.5 HN ALA 92 2.9 HN ALA 95 3.0 HN ALA 96 4.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 394 with multiple volume contributions : 707 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 579 with assignment : 1220 with unique assignment : 524 with multiple assignment : 696 with reference assignment : 1125 with identical reference assignment : 484 with compatible reference assignment : 542 with incompatible reference assignment : 40 with additional reference assignment : 59 with additional assignment : 154 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 3.0 HA GLU- 40 4.6 HD3 PRO 43 3.0 HB2 ASP- 44 3.0 HG3 PRO 46 4.5 QG2 VAL 84 3.0 HA TYR 87 3.0 HG2 GLU- 93 5.1 HA ALA 96 3.8 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 34 with multiple volume contributions : 77 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 119 with assignment : 108 with unique assignment : 43 with multiple assignment : 65 with reference assignment : 92 with identical reference assignment : 38 with compatible reference assignment : 43 with incompatible reference assignment : 7 with additional reference assignment : 4 with additional assignment : 20 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1786 of 5590 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.74E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3421 of 5590 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.13E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 383 of 5590 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.59E+06 set for 1209 atoms. - candid: peaks unassign ** Assignment of 5590 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1586 of 5090 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.51E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 532 upper limits added, 0/4 at lower/upper bound, average 4.23 A. - candid: write upl n15no-cycle2.upl Distance constraint file "n15no-cycle2.upl" written, 532 upper limits, 1105 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 197 37.0% 4.00-4.99 A: 281 52.8% 5.00-5.99 A: 50 9.4% 6.00- A: 0 0.0% All: 532 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 3135 of 5090 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" 973 upper limits added, 8/33 at lower/upper bound, average 4.19 A. - candid: write upl c13no-cycle2.upl Distance constraint file "c13no-cycle2.upl" written, 973 upper limits, 2215 assignments. - candid: caltab Distance constraints: -2.99 A: 50 5.1% 3.00-3.99 A: 314 32.3% 4.00-4.99 A: 465 47.8% 5.00-5.99 A: 144 14.8% 6.00- A: 0 0.0% All: 973 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 369 of 5090 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 9.73E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 95 upper limits added, 0/0 at lower/upper bound, average 4.24 A. - candid: write upl c13noar-cycle2.upl Distance constraint file "c13noar-cycle2.upl" written, 95 upper limits, 236 assignments. - candid: caltab Distance constraints: -2.99 A: 5 5.3% 3.00-3.99 A: 19 20.0% 4.00-4.99 A: 66 69.5% 5.00-5.99 A: 5 5.3% 6.00- A: 0 0.0% All: 95 100.0% - candid: distance delete 236 distance constraints deleted. - candid: read upl n15no-cycle2.upl append Distance constraint file "n15no-cycle2.upl" read, 532 upper limits, 1105 assignments. - candid: read upl c13no-cycle2.upl append Distance constraint file "c13no-cycle2.upl" read, 973 upper limits, 2215 assignments. - candid: distance unique 168 duplicate distance constraints deleted. - candid: read upl c13noar-cycle2.upl append Distance constraint file "c13noar-cycle2.upl" read, 95 upper limits, 236 assignments. - candid: distance unique 13 duplicate distance constraints deleted. - candid: distance select "*, * levels=4.. multiple=ifall" 169 of 1419 distance constraints, 401 of 3335 assignments selected. - candid: distance combine support=0.0..10000.0 combination=advanced equal 169 constraints: 1 unchanged, 168 combined, 0 deleted. - candid: distance select "*, *" 1419 of 1419 distance constraints, 3733 of 3733 assignments selected. - candid: distance multiple 459 distance constraints deleted. - candid: write upl cycle2.upl Distance constraint file "cycle2.upl" written, 960 upper limits, 2789 assignments. - candid: caltab Distance constraints: -2.99 A: 23 2.4% 3.00-3.99 A: 305 31.8% 4.00-4.99 A: 511 53.2% 5.00-5.99 A: 121 12.6% 6.00- A: 0 0.0% All: 960 100.0% - 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, 960 upper limits, 2789 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 21 s, f = 71.9051. Structure annealed in 21 s, f = 67.3404. Structure annealed in 21 s, f = 81.6285. Structure annealed in 21 s, f = 62.8635. Structure annealed in 21 s, f = 61.5604. Structure annealed in 21 s, f = 44.0992. Structure annealed in 21 s, f = 54.9487. Structure annealed in 21 s, f = 74.5936. Structure annealed in 21 s, f = 51.7510. Structure annealed in 21 s, f = 73.2518. Structure annealed in 21 s, f = 49.9429. Structure annealed in 21 s, f = 54.6619. Structure annealed in 21 s, f = 39.9887. Structure annealed in 21 s, f = 46.6642. Structure annealed in 21 s, f = 55.6306. Structure annealed in 21 s, f = 86.9733. Structure annealed in 22 s, f = 89.2206. Structure annealed in 21 s, f = 49.2368. Structure annealed in 21 s, f = 49.7098. Structure annealed in 21 s, f = 50.0439. Structure annealed in 21 s, f = 58.1671. Structure annealed in 21 s, f = 64.9460. Structure annealed in 21 s, f = 70.6264. Structure annealed in 21 s, f = 51.9432. Structure annealed in 21 s, f = 49.9079. Structure annealed in 21 s, f = 49.2117. Structure annealed in 21 s, f = 56.9803. Structure annealed in 21 s, f = 63.3130. Structure annealed in 21 s, f = 52.6569. Structure annealed in 21 s, f = 58.9800. Structure annealed in 21 s, f = 63.9977. Structure annealed in 20 s, f = 86.4852. Structure annealed in 21 s, f = 90.6228. Structure annealed in 21 s, f = 47.6399. Structure annealed in 21 s, f = 57.2779. Structure annealed in 21 s, f = 47.6242. Structure annealed in 21 s, f = 61.0308. Structure annealed in 21 s, f = 99.0510. Structure annealed in 21 s, f = 44.7827. Structure annealed in 21 s, f = 70.2069. Structure annealed in 22 s, f = 72.8930. Structure annealed in 21 s, f = 54.2508. Structure annealed in 21 s, f = 88.1736. Structure annealed in 21 s, f = 75.0253. Structure annealed in 21 s, f = 86.0594. Structure annealed in 21 s, f = 61.6994. Structure annealed in 21 s, f = 66.5707. Structure annealed in 21 s, f = 78.0892. Structure annealed in 21 s, f = 78.9917. Structure annealed in 21 s, f = 65.2864. Structure annealed in 21 s, f = 53.9958. Structure annealed in 21 s, f = 47.0877. Structure annealed in 21 s, f = 58.4861. Structure annealed in 21 s, f = 56.4111. Structure annealed in 21 s, f = 47.5512. Structure annealed in 21 s, f = 59.2511. Structure annealed in 21 s, f = 108.924. Structure annealed in 21 s, f = 81.4020. Structure annealed in 21 s, f = 77.7876. Structure annealed in 21 s, f = 49.8379. Structure annealed in 21 s, f = 51.1419. Structure annealed in 21 s, f = 70.7527. Structure annealed in 21 s, f = 46.2669. Structure annealed in 21 s, f = 50.2672. Structure annealed in 21 s, f = 59.7364. Structure annealed in 21 s, f = 42.4705. Structure annealed in 21 s, f = 72.5959. Structure annealed in 21 s, f = 55.7468. Structure annealed in 21 s, f = 49.2011. Structure annealed in 21 s, f = 48.7834. Structure annealed in 21 s, f = 67.7096. Structure annealed in 21 s, f = 60.3327. Structure annealed in 21 s, f = 58.2469. Structure annealed in 21 s, f = 87.9982. Structure annealed in 21 s, f = 55.7233. Structure annealed in 21 s, f = 65.0753. Structure annealed in 21 s, f = 73.4587. Structure annealed in 20 s, f = 50.8112. Structure annealed in 21 s, f = 60.2331. Structure annealed in 21 s, f = 56.9775. Structure annealed in 21 s, f = 100.945. Structure annealed in 21 s, f = 65.1140. Structure annealed in 21 s, f = 67.2777. Structure annealed in 21 s, f = 56.9882. Structure annealed in 21 s, f = 75.8619. Structure annealed in 21 s, f = 65.4422. Structure annealed in 21 s, f = 47.2391. Structure annealed in 21 s, f = 48.2107. Structure annealed in 21 s, f = 75.0204. Structure annealed in 21 s, f = 49.2316. Structure annealed in 21 s, f = 74.5754. Structure annealed in 21 s, f = 89.5878. Structure annealed in 21 s, f = 47.4125. Structure annealed in 21 s, f = 76.0723. Structure annealed in 21 s, f = 59.2906. Structure annealed in 21 s, f = 63.7566. Structure annealed in 18 s, f = 72.4838. Structure annealed in 18 s, f = 55.4988. Structure annealed in 21 s, f = 83.0666. Structure annealed in 21 s, f = 55.1364. 100 structures finished in 106 s (1 s/structure). - CANDID:ANNEAL: overview cycle2 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 39.99 9 50.7 1.38 39 29.1 0.38 17 231.3 19.82 2 42.47 10 54.9 1.27 36 28.7 0.54 21 254.4 15.97 3 44.10 12 53.4 1.44 41 27.2 0.47 14 180.0 13.40 4 44.78 10 51.0 1.38 40 28.2 0.56 15 233.4 27.12 5 46.27 10 54.7 1.50 36 29.1 0.49 20 251.6 27.49 6 46.66 8 54.8 1.48 35 32.3 0.61 18 216.8 21.61 7 47.09 9 58.4 1.39 38 31.1 0.56 22 242.8 17.07 8 47.24 9 57.3 1.49 29 28.3 0.56 27 319.6 22.29 9 47.41 12 56.6 1.47 39 31.1 0.48 19 252.8 17.53 10 47.55 12 56.7 1.64 40 31.1 0.67 15 182.1 12.05 11 47.62 8 53.5 1.70 35 28.9 0.48 22 301.4 30.12 12 47.64 10 54.2 1.64 37 30.4 0.56 24 288.4 23.21 13 48.21 12 59.4 1.62 38 28.6 0.58 14 183.7 13.19 14 48.74 9 58.6 1.34 44 32.0 0.56 16 208.7 17.59 15 49.20 11 58.8 1.57 36 27.9 0.51 15 249.7 27.38 16 49.21 14 55.6 1.34 36 27.6 0.51 23 294.2 23.08 17 49.23 10 57.8 1.49 38 30.4 0.58 21 260.1 17.37 18 49.24 9 60.4 1.19 49 34.1 0.51 22 240.8 17.05 19 49.71 9 60.7 1.58 43 31.9 0.61 18 226.0 19.00 20 49.84 11 58.0 1.49 50 34.3 0.60 19 183.7 11.21 Ave 47.11 10 56.3 1.47 39 30.1 0.54 19 240.1 19.68 +/- 2.49 2 2.8 0.13 5 2.0 0.06 4 39.7 5.35 Min 39.99 8 50.7 1.19 29 27.2 0.38 14 180.0 11.21 Max 49.84 14 60.7 1.70 50 34.3 0.67 27 319.6 30.12 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, 960 upper limits, 2789 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 374 with multiple volume contributions : 267 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 363 with assignment : 644 with unique assignment : 424 with multiple assignment : 220 with reference assignment : 589 with identical reference assignment : 391 with compatible reference assignment : 142 with incompatible reference assignment : 27 with additional reference assignment : 29 with additional assignment : 84 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 4.5 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.0 HN LYS+ 67 4.0 HB3 GLN 81 4.9 HN GLU- 85 5.0 HN ALA 92 2.9 HN ALA 95 3.5 HN ALA 96 4.0 HN GLY 97 4.2 HN TYR 101 4.0 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 655 with multiple volume contributions : 446 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 575 with assignment : 1224 with unique assignment : 781 with multiple assignment : 443 with reference assignment : 1125 with identical reference assignment : 707 with compatible reference assignment : 313 with incompatible reference assignment : 45 with additional reference assignment : 60 with additional assignment : 159 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.5 HA ASN 38 3.0 HA GLU- 40 3.0 HD3 PRO 43 3.0 HG3 PRO 46 2.7 QD2 LEU 54 2.8 HA ASN 65 2.8 HG3 ARG+ 71 3.1 HB3 ARG+ 78 2.7 HA TYR 87 3.0 HG2 GLU- 93 4.5 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 53 with multiple volume contributions : 58 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 118 with assignment : 109 with unique assignment : 60 with multiple assignment : 49 with reference assignment : 92 with identical reference assignment : 50 with compatible reference assignment : 30 with incompatible reference assignment : 8 with additional reference assignment : 4 with additional assignment : 21 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1353 of 4203 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.24E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2544 of 4203 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 306 of 4203 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.55E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 4203 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1274 of 4001 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.58E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 528 upper limits added, 0/4 at lower/upper bound, average 4.26 A. - candid: write upl n15no-cycle3.upl Distance constraint file "n15no-cycle3.upl" written, 528 upper limits, 789 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 186 35.2% 4.00-4.99 A: 287 54.4% 5.00-5.99 A: 51 9.7% 6.00- A: 0 0.0% All: 528 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2429 of 4001 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.25E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 975 upper limits added, 6/76 at lower/upper bound, average 4.40 A. - candid: write upl c13no-cycle3.upl Distance constraint file "c13no-cycle3.upl" written, 975 upper limits, 1511 assignments. - candid: caltab Distance constraints: -2.99 A: 36 3.7% 3.00-3.99 A: 241 24.7% 4.00-4.99 A: 477 48.9% 5.00-5.99 A: 221 22.7% 6.00- A: 0 0.0% All: 975 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 298 of 4001 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.48E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 92 upper limits added, 0/1 at lower/upper bound, average 4.55 A. - candid: write upl c13noar-cycle3.upl Distance constraint file "c13noar-cycle3.upl" written, 92 upper limits, 162 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.3% 3.00-3.99 A: 12 13.0% 4.00-4.99 A: 53 57.6% 5.00-5.99 A: 24 26.1% 6.00- A: 0 0.0% All: 92 100.0% - candid: distance delete 162 distance constraints deleted. - candid: read upl n15no-cycle3.upl append Distance constraint file "n15no-cycle3.upl" read, 528 upper limits, 789 assignments. - candid: read upl c13no-cycle3.upl append Distance constraint file "c13no-cycle3.upl" read, 975 upper limits, 1511 assignments. - candid: distance unique 303 duplicate distance constraints deleted. - candid: read upl c13noar-cycle3.upl append Distance constraint file "c13noar-cycle3.upl" read, 92 upper limits, 162 assignments. - candid: distance unique 19 duplicate distance constraints deleted. - candid: distance multiple 421 distance constraints deleted. - candid: write upl cycle3.upl Distance constraint file "cycle3.upl" written, 852 upper limits, 1494 assignments. - candid: caltab Distance constraints: -2.99 A: 12 1.4% 3.00-3.99 A: 190 22.3% 4.00-4.99 A: 446 52.3% 5.00-5.99 A: 204 23.9% 6.00- A: 0 0.0% All: 852 100.0% - 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, 852 upper limits, 1494 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 18 s, f = 105.627. Structure annealed in 18 s, f = 117.921. Structure annealed in 18 s, f = 56.3658. Structure annealed in 18 s, f = 65.6835. Structure annealed in 18 s, f = 94.5698. Structure annealed in 18 s, f = 107.692. Structure annealed in 18 s, f = 60.9174. Structure annealed in 17 s, f = 61.7872. Structure annealed in 18 s, f = 81.3296. Structure annealed in 18 s, f = 90.0339. Structure annealed in 18 s, f = 53.7054. Structure annealed in 18 s, f = 70.7743. Structure annealed in 18 s, f = 144.034. Structure annealed in 18 s, f = 123.557. Structure annealed in 18 s, f = 58.4444. Structure annealed in 18 s, f = 55.3453. Structure annealed in 18 s, f = 128.957. Structure annealed in 18 s, f = 119.872. Structure annealed in 18 s, f = 66.7615. Structure annealed in 18 s, f = 102.716. Structure annealed in 18 s, f = 65.4394. Structure annealed in 18 s, f = 56.2062. Structure annealed in 18 s, f = 68.1418. Structure annealed in 18 s, f = 67.6639. Structure annealed in 18 s, f = 70.4245. Structure annealed in 18 s, f = 98.8255. Structure annealed in 18 s, f = 96.6994. Structure annealed in 18 s, f = 82.7730. Structure annealed in 18 s, f = 113.110. Structure annealed in 18 s, f = 83.2344. Structure annealed in 18 s, f = 56.1175. Structure annealed in 18 s, f = 102.295. Structure annealed in 18 s, f = 60.3375. Structure annealed in 18 s, f = 116.484. Structure annealed in 18 s, f = 74.7533. Structure annealed in 18 s, f = 108.009. Structure annealed in 18 s, f = 127.395. Structure annealed in 18 s, f = 117.448. Structure annealed in 18 s, f = 81.4154. Structure annealed in 18 s, f = 89.7120. Structure annealed in 18 s, f = 98.5055. Structure annealed in 18 s, f = 101.318. Structure annealed in 18 s, f = 71.7377. Structure annealed in 18 s, f = 49.1990. Structure annealed in 18 s, f = 61.6406. Structure annealed in 18 s, f = 83.1698. Structure annealed in 18 s, f = 77.4787. Structure annealed in 18 s, f = 61.3597. Structure annealed in 18 s, f = 77.2782. Structure annealed in 18 s, f = 97.2645. Structure annealed in 18 s, f = 73.0451. Structure annealed in 18 s, f = 147.988. Structure annealed in 18 s, f = 65.9391. Structure annealed in 18 s, f = 79.7283. Structure annealed in 18 s, f = 83.2706. Structure annealed in 18 s, f = 66.2706. Structure annealed in 18 s, f = 64.2090. Structure annealed in 18 s, f = 76.8182. Structure annealed in 18 s, f = 74.7808. Structure annealed in 18 s, f = 68.3803. Structure annealed in 18 s, f = 60.1478. Structure annealed in 18 s, f = 81.4235. Structure annealed in 18 s, f = 91.2708. Structure annealed in 18 s, f = 53.8491. Structure annealed in 18 s, f = 80.3232. Structure annealed in 18 s, f = 78.3238. Structure annealed in 18 s, f = 78.5859. Structure annealed in 18 s, f = 53.0237. Structure annealed in 18 s, f = 59.3385. Structure annealed in 18 s, f = 66.6213. Structure annealed in 18 s, f = 64.6297. Structure annealed in 18 s, f = 63.8103. Structure annealed in 18 s, f = 87.7958. Structure annealed in 18 s, f = 69.0631. Structure annealed in 18 s, f = 99.8938. Structure annealed in 18 s, f = 71.6563. Structure annealed in 18 s, f = 101.162. Structure annealed in 18 s, f = 76.6371. Structure annealed in 18 s, f = 51.9895. Structure annealed in 18 s, f = 109.520. Structure annealed in 18 s, f = 63.2990. Structure annealed in 18 s, f = 70.2430. Structure annealed in 18 s, f = 48.2081. Structure annealed in 18 s, f = 57.2005. Structure annealed in 18 s, f = 74.6838. Structure annealed in 18 s, f = 115.087. Structure annealed in 18 s, f = 121.403. Structure annealed in 18 s, f = 101.554. Structure annealed in 18 s, f = 144.559. Structure annealed in 18 s, f = 96.8369. Structure annealed in 18 s, f = 101.299. Structure annealed in 18 s, f = 109.150. Structure annealed in 18 s, f = 59.4357. Structure annealed in 18 s, f = 54.7266. Structure annealed in 18 s, f = 127.022. Structure annealed in 18 s, f = 124.028. Structure annealed in 16 s, f = 63.7281. Structure annealed in 16 s, f = 72.9248. Structure annealed in 16 s, f = 69.3247. Structure annealed in 15 s, f = 85.2774. 100 structures finished in 88 s (0 s/structure). - CANDID:ANNEAL: overview cycle3 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 48.21 25 51.1 1.54 46 37.1 0.46 25 305.5 25.92 2 49.20 25 52.4 1.46 61 39.8 0.54 22 287.9 26.37 3 51.99 31 53.8 1.49 62 41.4 0.55 18 229.7 18.37 4 53.02 26 56.1 1.15 69 44.9 0.51 26 332.2 22.96 5 53.71 28 53.5 1.27 69 40.6 0.58 19 308.2 28.40 6 53.85 30 55.2 1.37 57 39.7 0.52 24 336.8 23.36 7 54.73 25 57.0 1.35 65 42.7 0.57 26 338.6 20.02 8 55.35 28 56.6 1.54 59 41.7 0.54 24 291.0 21.09 9 56.12 32 57.5 1.26 56 43.1 0.65 24 314.5 24.88 10 56.21 21 52.9 1.63 64 42.5 0.73 28 313.2 17.11 11 56.33 25 54.2 1.60 71 46.9 0.52 35 415.2 31.88 12 57.20 27 53.5 1.91 78 47.3 0.48 24 317.4 23.55 13 58.44 23 56.1 1.62 67 41.9 0.57 25 363.9 27.36 14 59.34 27 61.1 2.00 61 48.5 0.54 22 267.6 19.47 15 59.44 28 56.0 1.79 73 44.5 0.46 23 327.7 24.99 16 60.02 32 60.7 1.53 60 41.9 0.47 26 366.7 24.20 17 60.34 32 60.7 1.46 64 43.7 0.63 24 325.3 32.71 18 60.92 25 56.1 1.93 65 43.4 0.55 23 309.6 40.07 19 61.36 25 57.9 1.65 80 47.4 0.44 25 367.9 30.96 20 61.64 37 63.2 1.72 60 40.9 0.57 21 270.9 22.57 Ave 56.37 28 56.3 1.56 64 43.0 0.54 24 319.5 25.31 +/- 3.82 4 3.1 0.22 8 2.9 0.07 3 40.0 5.38 Min 48.21 21 51.1 1.15 46 37.1 0.44 18 229.7 17.11 Max 61.64 37 63.2 2.00 80 48.5 0.73 35 415.2 40.07 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, 852 upper limits, 1494 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 402 with multiple volume contributions : 239 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 361 with assignment : 646 with unique assignment : 449 with multiple assignment : 197 with reference assignment : 589 with identical reference assignment : 398 with compatible reference assignment : 137 with incompatible reference assignment : 27 with additional reference assignment : 27 with additional assignment : 84 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 4.7 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.4 HN LYS+ 67 4.0 HB3 GLN 81 4.9 HN TYR 87 2.7 HN ALA 92 2.7 HN ALA 95 4.4 HN ALA 96 4.0 HN GLY 97 4.0 HN TYR 101 4.0 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 701 with multiple volume contributions : 400 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 576 with assignment : 1223 with unique assignment : 821 with multiple assignment : 402 with reference assignment : 1125 with identical reference assignment : 712 with compatible reference assignment : 300 with incompatible reference assignment : 51 with additional reference assignment : 62 with additional assignment : 160 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.6 HA ASN 38 3.0 HA GLU- 40 3.0 HD3 PRO 43 2.9 HG3 PRO 46 2.6 QD2 LEU 54 3.0 HA TYR 87 3.0 HG2 GLU- 93 4.3 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 63 with multiple volume contributions : 48 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 120 with assignment : 107 with unique assignment : 67 with multiple assignment : 40 with reference assignment : 92 with identical reference assignment : 54 with compatible reference assignment : 24 with incompatible reference assignment : 9 with additional reference assignment : 5 with additional assignment : 20 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1276 of 3954 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.19E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2394 of 3954 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.26E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 284 of 3954 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.40E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3954 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1226 of 3832 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 1.63E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 527 upper limits added, 0/5 at lower/upper bound, average 4.29 A. - candid: write upl n15no-cycle4.upl Distance constraint file "n15no-cycle4.upl" written, 527 upper limits, 740 assignments. - candid: caltab Distance constraints: -2.99 A: 4 0.8% 3.00-3.99 A: 171 32.4% 4.00-4.99 A: 292 55.4% 5.00-5.99 A: 60 11.4% 6.00- A: 0 0.0% All: 527 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2324 of 3832 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 9.86E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 963 upper limits added, 8/44 at lower/upper bound, average 4.24 A. - candid: write upl c13no-cycle4.upl Distance constraint file "c13no-cycle4.upl" written, 963 upper limits, 1394 assignments. - candid: caltab Distance constraints: -2.99 A: 44 4.6% 3.00-3.99 A: 297 30.8% 4.00-4.99 A: 468 48.6% 5.00-5.99 A: 154 16.0% 6.00- A: 0 0.0% All: 963 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 282 of 3832 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 8.61E+06 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 89 upper limits added, 0/0 at lower/upper bound, average 4.14 A. - candid: write upl c13noar-cycle4.upl Distance constraint file "c13noar-cycle4.upl" written, 89 upper limits, 143 assignments. - candid: caltab Distance constraints: -2.99 A: 5 5.6% 3.00-3.99 A: 27 30.3% 4.00-4.99 A: 56 62.9% 5.00-5.99 A: 1 1.1% 6.00- A: 0 0.0% All: 89 100.0% - candid: distance delete 143 distance constraints deleted. - candid: read upl n15no-cycle4.upl append Distance constraint file "n15no-cycle4.upl" read, 527 upper limits, 740 assignments. - candid: read upl c13no-cycle4.upl append Distance constraint file "c13no-cycle4.upl" read, 963 upper limits, 1394 assignments. - candid: distance unique 316 duplicate distance constraints deleted. - candid: read upl c13noar-cycle4.upl append Distance constraint file "c13noar-cycle4.upl" read, 89 upper limits, 143 assignments. - candid: distance unique 20 duplicate distance constraints deleted. - candid: distance multiple 397 distance constraints deleted. - candid: write upl cycle4.upl Distance constraint file "cycle4.upl" written, 846 upper limits, 1331 assignments. - candid: caltab Distance constraints: -2.99 A: 16 1.9% 3.00-3.99 A: 214 25.3% 4.00-4.99 A: 467 55.2% 5.00-5.99 A: 149 17.6% 6.00- A: 0 0.0% All: 846 100.0% - 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, 846 upper limits, 1331 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 17 s, f = 41.1594. Structure annealed in 17 s, f = 39.9470. Structure annealed in 17 s, f = 34.0021. Structure annealed in 17 s, f = 43.6491. Structure annealed in 17 s, f = 38.7618. Structure annealed in 17 s, f = 38.5216. Structure annealed in 17 s, f = 43.2654. Structure annealed in 17 s, f = 44.2496. Structure annealed in 17 s, f = 52.5373. Structure annealed in 17 s, f = 52.8093. Structure annealed in 17 s, f = 33.4750. Structure annealed in 17 s, f = 44.8123. Structure annealed in 17 s, f = 49.5748. Structure annealed in 17 s, f = 52.7325. Structure annealed in 17 s, f = 43.7961. Structure annealed in 18 s, f = 160.315. Structure annealed in 18 s, f = 41.7105. Structure annealed in 17 s, f = 61.9609. Structure annealed in 17 s, f = 35.6306. Structure annealed in 17 s, f = 47.5576. Structure annealed in 17 s, f = 35.1882. Structure annealed in 17 s, f = 42.4502. Structure annealed in 17 s, f = 34.7343. Structure annealed in 17 s, f = 39.3715. Structure annealed in 17 s, f = 46.9329. Structure annealed in 17 s, f = 43.2138. Structure annealed in 17 s, f = 49.9288. Structure annealed in 17 s, f = 44.1482. Structure annealed in 18 s, f = 265.536. Structure annealed in 17 s, f = 33.3179. Structure annealed in 17 s, f = 48.2300. Structure annealed in 17 s, f = 36.4802. Structure annealed in 17 s, f = 40.0296. Structure annealed in 17 s, f = 164.949. Structure annealed in 18 s, f = 163.470. Structure annealed in 17 s, f = 35.0343. Structure annealed in 17 s, f = 41.6152. Structure annealed in 17 s, f = 36.6586. Structure annealed in 17 s, f = 37.2616. Structure annealed in 17 s, f = 38.7346. Structure annealed in 18 s, f = 49.1936. Structure annealed in 17 s, f = 34.9263. Structure annealed in 17 s, f = 31.8420. Structure annealed in 17 s, f = 47.2546. Structure annealed in 18 s, f = 119.221. Structure annealed in 17 s, f = 39.7845. Structure annealed in 17 s, f = 34.9828. Structure annealed in 17 s, f = 38.4723. Structure annealed in 17 s, f = 42.1799. Structure annealed in 17 s, f = 33.5400. Structure annealed in 17 s, f = 35.5632. Structure annealed in 17 s, f = 36.9121. Structure annealed in 18 s, f = 157.946. Structure annealed in 17 s, f = 35.0529. Structure annealed in 17 s, f = 38.8274. Structure annealed in 17 s, f = 31.3228. Structure annealed in 17 s, f = 42.4403. Structure annealed in 17 s, f = 169.568. Structure annealed in 17 s, f = 50.9665. Structure annealed in 17 s, f = 41.3644. Structure annealed in 17 s, f = 39.7399. Structure annealed in 17 s, f = 66.1763. Structure annealed in 17 s, f = 32.4615. Structure annealed in 17 s, f = 34.9577. Structure annealed in 17 s, f = 60.2962. Structure annealed in 17 s, f = 37.5893. Structure annealed in 17 s, f = 42.2862. Structure annealed in 17 s, f = 39.6364. Structure annealed in 18 s, f = 163.682. Structure annealed in 17 s, f = 41.3660. Structure annealed in 17 s, f = 37.1695. Structure annealed in 18 s, f = 156.305. Structure annealed in 17 s, f = 37.7086. Structure annealed in 17 s, f = 46.2858. Structure annealed in 17 s, f = 44.9992. Structure annealed in 17 s, f = 33.4527. Structure annealed in 17 s, f = 35.8106. Structure annealed in 17 s, f = 38.4876. Structure annealed in 18 s, f = 201.166. Structure annealed in 17 s, f = 35.7947. Structure annealed in 17 s, f = 144.315. Structure annealed in 18 s, f = 188.417. Structure annealed in 17 s, f = 31.8752. Structure annealed in 17 s, f = 48.5927. Structure annealed in 17 s, f = 30.8948. Structure annealed in 17 s, f = 34.4416. Structure annealed in 17 s, f = 41.3452. Structure annealed in 17 s, f = 52.0744. Structure annealed in 17 s, f = 31.6366. Structure annealed in 17 s, f = 40.1923. Structure annealed in 18 s, f = 34.4511. Structure annealed in 17 s, f = 30.8464. Structure annealed in 17 s, f = 31.4670. Structure annealed in 17 s, f = 29.6119. Structure annealed in 17 s, f = 36.4120. Structure annealed in 17 s, f = 48.2207. Structure annealed in 15 s, f = 60.6641. Structure annealed in 15 s, f = 43.8588. Structure annealed in 15 s, f = 135.069. Structure annealed in 15 s, f = 37.7810. 100 structures finished in 84 s (0 s/structure). - CANDID:ANNEAL: overview cycle4 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 29.61 52 39.6 0.79 44 30.0 0.53 17 200.1 15.64 2 30.85 50 42.7 0.98 40 29.6 0.64 16 186.1 14.20 3 30.89 52 40.8 0.95 42 29.2 0.57 14 187.0 18.55 4 31.32 55 43.0 0.95 49 29.4 0.46 12 172.3 14.18 5 31.47 51 42.9 1.05 52 29.9 0.45 13 181.5 20.28 6 31.64 49 42.7 0.91 50 31.0 0.54 17 198.9 13.52 7 31.84 54 44.4 0.85 43 31.8 0.49 14 181.4 14.37 8 31.88 49 39.9 0.87 49 31.1 0.49 18 225.0 15.98 9 32.46 50 40.0 0.93 49 34.7 0.49 20 202.4 15.75 10 33.32 57 43.1 1.18 43 30.8 0.54 17 194.1 14.73 11 33.45 57 44.4 0.86 48 30.1 0.61 12 161.1 16.10 12 33.47 56 43.3 0.96 41 30.1 0.46 19 238.2 19.36 13 33.54 49 41.1 0.96 43 30.7 0.54 20 231.4 17.54 14 34.00 57 42.7 0.93 42 31.4 0.56 17 229.4 31.81 15 34.44 51 40.2 1.26 43 29.1 0.83 16 210.0 21.04 16 34.45 55 43.0 0.95 50 32.9 0.54 20 211.7 15.54 17 34.73 56 44.8 0.89 41 31.2 0.50 19 231.8 19.35 18 34.93 65 44.6 0.88 43 31.9 0.53 20 249.6 17.62 19 34.96 62 47.0 1.16 44 33.1 0.57 18 202.9 22.81 20 34.98 61 46.0 1.06 45 31.2 0.54 19 190.8 15.50 Ave 32.91 54 42.8 0.97 45 31.0 0.54 17 204.3 17.69 +/- 1.59 4 2.0 0.11 4 1.4 0.08 3 23.2 4.09 Min 29.61 49 39.6 0.79 40 29.1 0.45 12 161.1 13.52 Max 34.98 65 47.0 1.26 52 34.7 0.83 20 249.6 31.81 Overview file "cycle4.ovw" written. DG coordinate file "cycle4.cor" written, 20 conformers. =================== CANDID cycle 5 =================== - candid: ./init - init: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - init: read seq bc019267.seq Sequence file "bc019267.seq" read, 67 residues. - candid: read cor cycle4.cor DG coordinate file "cycle4.cor" read, 20 conformers. - candid: read upl cycle4.upl Distance constraint file "cycle4.upl" read, 846 upper limits, 1331 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 442 with multiple volume contributions : 199 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 366 with assignment : 641 with unique assignment : 479 with multiple assignment : 162 with reference assignment : 589 with identical reference assignment : 417 with compatible reference assignment : 118 with incompatible reference assignment : 26 with additional reference assignment : 28 with additional assignment : 80 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 5.0 HN PHE 41 4.0 HN LEU 45 3.0 HG3 PRO 46 2.7 HB3 HIS 51 3.7 HN ARG+ 58 2.5 HN LYS+ 67 3.9 HN HIS 75 3.0 HB3 GLN 81 4.9 HN TYR 87 2.7 HN ALA 92 3.6 HN ALA 95 3.8 HN ALA 96 5.0 HN GLY 97 4.1 HN TYR 101 4.0 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 761 with multiple volume contributions : 340 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 577 with assignment : 1222 with unique assignment : 877 with multiple assignment : 345 with reference assignment : 1125 with identical reference assignment : 755 with compatible reference assignment : 257 with incompatible reference assignment : 51 with additional reference assignment : 62 with additional assignment : 159 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 3.0 HA GLU- 40 3.0 HD3 PRO 43 2.6 QD2 LEU 54 2.9 HD3 ARG+ 71 3.9 HA ASP- 74 2.6 HA TYR 87 3.0 HG2 GLU- 93 4.0 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 70 with multiple volume contributions : 41 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 120 with assignment : 107 with unique assignment : 74 with multiple assignment : 33 with reference assignment : 92 with identical reference assignment : 58 with compatible reference assignment : 19 with incompatible reference assignment : 10 with additional reference assignment : 5 with additional assignment : 20 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1214 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.81E+07 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2282 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.66E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 271 of 3767 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.92E+07 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3767 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1171 of 3655 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.11E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 524 upper limits added, 0/19 at lower/upper bound, average 4.47 A. - candid: write upl n15no-cycle5.upl Distance constraint file "n15no-cycle5.upl" written, 524 upper limits, 682 assignments. - candid: caltab Distance constraints: -2.99 A: 2 0.4% 3.00-3.99 A: 110 21.0% 4.00-4.99 A: 307 58.6% 5.00-5.99 A: 105 20.0% 6.00- A: 0 0.0% All: 524 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2216 of 3655 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 1.15E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 951 upper limits added, 5/69 at lower/upper bound, average 4.35 A. - candid: write upl c13no-cycle5.upl Distance constraint file "c13no-cycle5.upl" written, 951 upper limits, 1274 assignments. - candid: caltab Distance constraints: -2.99 A: 37 3.9% 3.00-3.99 A: 250 26.3% 4.00-4.99 A: 474 49.8% 5.00-5.99 A: 190 20.0% 6.00- A: 0 0.0% All: 951 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 268 of 3655 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.33E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 88 upper limits added, 0/0 at lower/upper bound, average 4.46 A. - candid: write upl c13noar-cycle5.upl Distance constraint file "c13noar-cycle5.upl" written, 88 upper limits, 128 assignments. - candid: caltab Distance constraints: -2.99 A: 3 3.4% 3.00-3.99 A: 12 13.6% 4.00-4.99 A: 55 62.5% 5.00-5.99 A: 18 20.5% 6.00- A: 0 0.0% All: 88 100.0% - candid: distance delete 128 distance constraints deleted. - candid: read upl n15no-cycle5.upl append Distance constraint file "n15no-cycle5.upl" read, 524 upper limits, 682 assignments. - candid: read upl c13no-cycle5.upl append Distance constraint file "c13no-cycle5.upl" read, 951 upper limits, 1274 assignments. - candid: distance unique 323 duplicate distance constraints deleted. - candid: read upl c13noar-cycle5.upl append Distance constraint file "c13noar-cycle5.upl" read, 88 upper limits, 128 assignments. - candid: distance unique 21 duplicate distance constraints deleted. - candid: distance multiple 423 distance constraints deleted. - candid: write upl cycle5.upl Distance constraint file "cycle5.upl" written, 796 upper limits, 1135 assignments. - candid: caltab Distance constraints: -2.99 A: 13 1.6% 3.00-3.99 A: 136 17.1% 4.00-4.99 A: 421 52.9% 5.00-5.99 A: 226 28.4% 6.00- A: 0 0.0% All: 796 100.0% - 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, 796 upper limits, 1135 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 16 s, f = 20.9061. Structure annealed in 16 s, f = 28.6478. Structure annealed in 16 s, f = 25.4669. Structure annealed in 16 s, f = 35.2911. Structure annealed in 16 s, f = 36.5203. Structure annealed in 16 s, f = 18.3675. Structure annealed in 16 s, f = 28.4698. Structure annealed in 16 s, f = 17.6481. Structure annealed in 16 s, f = 28.3081. Structure annealed in 16 s, f = 29.4205. Structure annealed in 16 s, f = 19.4436. Structure annealed in 16 s, f = 21.6176. Structure annealed in 16 s, f = 32.3817. Structure annealed in 16 s, f = 19.7303. Structure annealed in 16 s, f = 99.0753. Structure annealed in 16 s, f = 14.8773. Structure annealed in 16 s, f = 33.6923. Structure annealed in 16 s, f = 24.0052. Structure annealed in 16 s, f = 14.5433. Structure annealed in 16 s, f = 14.9766. Structure annealed in 17 s, f = 122.906. Structure annealed in 17 s, f = 170.643. Structure annealed in 16 s, f = 18.5291. Structure annealed in 16 s, f = 25.0916. Structure annealed in 16 s, f = 28.6051. Structure annealed in 16 s, f = 18.2234. Structure annealed in 16 s, f = 26.2153. Structure annealed in 16 s, f = 18.7060. Structure annealed in 16 s, f = 16.6379. Structure annealed in 16 s, f = 20.3057. Structure annealed in 16 s, f = 28.7555. Structure annealed in 16 s, f = 60.3229. Structure annealed in 16 s, f = 31.2010. Structure annealed in 16 s, f = 21.8102. Structure annealed in 16 s, f = 21.9619. Structure annealed in 16 s, f = 23.7452. Structure annealed in 16 s, f = 32.6633. Structure annealed in 16 s, f = 18.2971. Structure annealed in 16 s, f = 26.8919. Structure annealed in 16 s, f = 21.3699. Structure annealed in 17 s, f = 24.1768. Structure annealed in 17 s, f = 22.0575. Structure annealed in 16 s, f = 21.4682. Structure annealed in 16 s, f = 24.8868. Structure annealed in 16 s, f = 33.2284. Structure annealed in 16 s, f = 23.3491. Structure annealed in 16 s, f = 18.9189. Structure annealed in 16 s, f = 23.6888. Structure annealed in 16 s, f = 19.6544. Structure annealed in 16 s, f = 34.6987. Structure annealed in 16 s, f = 16.1910. Structure annealed in 16 s, f = 33.4687. Structure annealed in 16 s, f = 18.0677. Structure annealed in 16 s, f = 22.4672. Structure annealed in 16 s, f = 38.8975. Structure annealed in 16 s, f = 23.4825. Structure annealed in 16 s, f = 22.9773. Structure annealed in 16 s, f = 34.2697. Structure annealed in 16 s, f = 30.4740. Structure annealed in 16 s, f = 23.9015. Structure annealed in 17 s, f = 113.322. Structure annealed in 16 s, f = 36.7358. Structure annealed in 16 s, f = 20.7895. Structure annealed in 16 s, f = 17.1841. Structure annealed in 16 s, f = 32.1486. Structure annealed in 16 s, f = 22.6685. Structure annealed in 16 s, f = 30.5587. Structure annealed in 16 s, f = 27.0804. Structure annealed in 16 s, f = 18.7895. Structure annealed in 16 s, f = 19.2954. Structure annealed in 16 s, f = 20.2675. Structure annealed in 16 s, f = 23.9125. Structure annealed in 16 s, f = 31.2904. Structure annealed in 16 s, f = 26.7511. Structure annealed in 16 s, f = 17.2291. Structure annealed in 16 s, f = 15.6820. Structure annealed in 16 s, f = 22.5384. Structure annealed in 17 s, f = 20.3002. Structure annealed in 16 s, f = 26.9180. Structure annealed in 16 s, f = 22.6671. Structure annealed in 16 s, f = 36.6119. Structure annealed in 16 s, f = 17.3130. Structure annealed in 16 s, f = 17.4818. Structure annealed in 16 s, f = 33.6112. Structure annealed in 16 s, f = 28.6723. Structure annealed in 16 s, f = 30.3322. Structure annealed in 16 s, f = 20.9922. Structure annealed in 16 s, f = 30.4367. Structure annealed in 16 s, f = 35.4121. Structure annealed in 16 s, f = 25.9401. Structure annealed in 16 s, f = 18.9581. Structure annealed in 16 s, f = 29.7267. Structure annealed in 16 s, f = 31.1217. Structure annealed in 16 s, f = 22.8363. Structure annealed in 16 s, f = 23.9427. Structure annealed in 16 s, f = 24.6458. Structure annealed in 17 s, f = 106.199. Structure annealed in 14 s, f = 26.0967. Structure annealed in 17 s, f = 110.264. Structure annealed in 14 s, f = 21.5311. 100 structures finished in 82 s (0 s/structure). - CANDID:ANNEAL: overview cycle5 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 14.54 78 23.1 0.78 16 17.1 0.41 9 141.5 14.07 2 14.88 77 22.2 0.84 18 20.3 0.37 14 164.0 13.38 3 14.98 83 25.2 0.77 20 18.7 0.38 9 146.4 14.12 4 15.68 91 25.7 0.81 17 19.2 0.42 12 162.4 17.81 5 16.19 77 25.0 0.65 26 22.0 0.33 9 133.7 15.65 6 16.56 82 26.3 0.80 26 21.2 0.41 10 139.0 11.88 7 17.18 80 24.8 0.83 21 22.3 0.40 11 160.9 16.77 8 17.23 82 25.2 0.99 22 21.1 0.41 11 141.8 13.34 9 17.31 84 26.0 0.98 22 20.8 0.39 11 136.4 14.04 10 17.48 88 27.8 0.76 21 20.3 0.50 10 151.6 14.98 11 17.65 80 24.1 0.85 24 22.2 0.36 13 197.3 16.12 12 18.07 87 27.1 0.84 26 22.4 0.42 12 151.4 11.70 13 18.22 85 26.0 0.63 24 22.8 0.41 14 205.8 27.02 14 18.30 81 25.9 0.78 24 20.6 0.56 10 188.8 16.16 15 18.37 82 24.6 0.78 34 22.8 0.48 9 156.4 14.69 16 18.53 82 26.4 0.81 20 19.0 0.43 18 226.3 15.41 17 18.71 82 23.8 0.93 32 25.9 0.41 15 193.5 17.47 18 18.79 81 26.0 1.03 29 23.4 0.38 10 175.7 15.25 19 18.92 91 27.2 0.78 24 23.9 0.40 17 191.9 19.17 20 18.96 89 28.2 0.83 23 21.2 0.43 19 205.3 17.83 Ave 17.33 83 25.5 0.82 23 21.4 0.41 12 168.5 15.84 +/- 1.38 4 1.5 0.10 4 2.0 0.05 3 26.9 3.20 Min 14.54 77 22.2 0.63 16 17.1 0.33 9 133.7 11.70 Max 18.96 91 28.2 1.03 34 25.9 0.56 19 226.3 27.02 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, 796 upper limits, 1135 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 469 with multiple volume contributions : 172 eliminated by violation filter : 0 Peaks: selected : 1007 without assignment : 364 with assignment : 643 with unique assignment : 506 with multiple assignment : 137 with reference assignment : 589 with identical reference assignment : 439 with compatible reference assignment : 96 with incompatible reference assignment : 26 with additional reference assignment : 28 with additional assignment : 82 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 4.0 HA ASN 38 4.9 HN PHE 41 4.0 HN LEU 45 3.0 HB3 HIS 51 3.7 HN ARG+ 58 2.6 HN LYS+ 67 3.9 HN HIS 75 3.0 HB3 GLN 81 4.8 HN TYR 87 2.7 HN ALA 92 3.5 HN ALA 95 3.9 HN ALA 96 4.9 HN GLY 97 4.1 HN TYR 101 3.9 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 810 with multiple volume contributions : 291 eliminated by violation filter : 0 Peaks: selected : 1799 without assignment : 578 with assignment : 1221 with unique assignment : 920 with multiple assignment : 301 with reference assignment : 1125 with identical reference assignment : 784 with compatible reference assignment : 226 with incompatible reference assignment : 54 with additional reference assignment : 61 with additional assignment : 157 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 2.9 HA ASN 38 3.0 HA GLU- 40 2.9 QD2 LEU 54 2.9 HA ASP- 74 2.6 HA TYR 87 3.0 HG2 GLU- 93 5.0 HA ALA 96 2.8 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 74 with multiple volume contributions : 37 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 120 with assignment : 107 with unique assignment : 78 with multiple assignment : 29 with reference assignment : 92 with identical reference assignment : 58 with compatible reference assignment : 18 with incompatible reference assignment : 11 with additional reference assignment : 5 with additional assignment : 20 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 4.0 HE1 HIS 75 3.0 QD TYR 87 4.0 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1171 of 3636 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 4.04E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2201 of 3636 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.14E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 264 of 3636 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.15E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3636 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1140 of 3546 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.98E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 525 upper limits added, 0/58 at lower/upper bound, average 4.70 A. - candid: write upl n15no-cycle6.upl Distance constraint file "n15no-cycle6.upl" written, 525 upper limits, 652 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 55 10.5% 4.00-4.99 A: 294 56.0% 5.00-5.99 A: 176 33.5% 6.00- A: 0 0.0% All: 525 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 2146 of 3546 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.09E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 954 upper limits added, 0/189 at lower/upper bound, average 4.72 A. - candid: write upl c13no-cycle6.upl Distance constraint file "c13no-cycle6.upl" written, 954 upper limits, 1207 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.5% 3.00-3.99 A: 149 15.6% 4.00-4.99 A: 389 40.8% 5.00-5.99 A: 402 42.1% 6.00- A: 0 0.0% All: 954 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 260 of 3546 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" 88 upper limits added, 0/15 at lower/upper bound, average 4.80 A. - candid: write upl c13noar-cycle6.upl Distance constraint file "c13noar-cycle6.upl" written, 88 upper limits, 120 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.1% 3.00-3.99 A: 10 11.4% 4.00-4.99 A: 41 46.6% 5.00-5.99 A: 36 40.9% 6.00- A: 0 0.0% All: 88 100.0% - candid: distance delete 120 distance constraints deleted. - candid: read upl n15no-cycle6.upl append Distance constraint file "n15no-cycle6.upl" read, 525 upper limits, 652 assignments. - candid: read upl c13no-cycle6.upl append Distance constraint file "c13no-cycle6.upl" read, 954 upper limits, 1207 assignments. - candid: distance unique 345 duplicate distance constraints deleted. - candid: read upl c13noar-cycle6.upl append Distance constraint file "c13noar-cycle6.upl" read, 88 upper limits, 120 assignments. - candid: distance unique 25 duplicate distance constraints deleted. - candid: distance multiple 468 distance constraints deleted. - candid: write upl cycle6.upl Distance constraint file "cycle6.upl" written, 729 upper limits, 969 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.0% 3.00-3.99 A: 55 7.5% 4.00-4.99 A: 280 38.4% 5.00-5.99 A: 387 53.1% 6.00- A: 0 0.0% All: 729 100.0% - 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, 729 upper limits, 969 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 15 s, f = 11.2529. Structure annealed in 15 s, f = 16.2405. Structure annealed in 15 s, f = 8.42238. Structure annealed in 16 s, f = 102.164. Structure annealed in 15 s, f = 7.65568. Structure annealed in 15 s, f = 8.15599. Structure annealed in 15 s, f = 8.62601. Structure annealed in 15 s, f = 9.22675. Structure annealed in 16 s, f = 90.2691. Structure annealed in 15 s, f = 10.5723. Structure annealed in 15 s, f = 8.89791. Structure annealed in 15 s, f = 24.2144. Structure annealed in 15 s, f = 9.97717. Structure annealed in 15 s, f = 10.6686. Structure annealed in 15 s, f = 17.5760. Structure annealed in 15 s, f = 14.0373. Structure annealed in 15 s, f = 9.45138. Structure annealed in 15 s, f = 12.6329. Structure annealed in 15 s, f = 11.6643. Structure annealed in 15 s, f = 25.7170. Structure annealed in 15 s, f = 10.3262. Structure annealed in 15 s, f = 10.7515. Structure annealed in 15 s, f = 12.7505. Structure annealed in 15 s, f = 12.3068. Structure annealed in 15 s, f = 14.9363. Structure annealed in 16 s, f = 61.6360. Structure annealed in 15 s, f = 21.1779. Structure annealed in 15 s, f = 24.3212. Structure annealed in 15 s, f = 9.33760. Structure annealed in 16 s, f = 75.9097. Structure annealed in 16 s, f = 108.016. Structure annealed in 15 s, f = 12.9416. Structure annealed in 15 s, f = 8.69487. Structure annealed in 15 s, f = 13.4232. Structure annealed in 15 s, f = 9.75714. Structure annealed in 15 s, f = 24.3213. Structure annealed in 15 s, f = 8.47382. Structure annealed in 15 s, f = 17.6217. Structure annealed in 15 s, f = 12.5107. Structure annealed in 15 s, f = 12.0856. Structure annealed in 16 s, f = 13.7979. Structure annealed in 15 s, f = 13.9688. Structure annealed in 15 s, f = 27.2702. Structure annealed in 15 s, f = 11.7598. Structure annealed in 15 s, f = 19.5987. Structure annealed in 15 s, f = 28.6948. Structure annealed in 16 s, f = 63.4250. Structure annealed in 15 s, f = 12.9407. Structure annealed in 16 s, f = 101.913. Structure annealed in 15 s, f = 8.28405. Structure annealed in 15 s, f = 10.3297. Structure annealed in 15 s, f = 9.36918. Structure annealed in 15 s, f = 19.5656. Structure annealed in 15 s, f = 11.8416. Structure annealed in 15 s, f = 15.7400. Structure annealed in 16 s, f = 121.314. Structure annealed in 15 s, f = 12.8507. Structure annealed in 15 s, f = 7.60220. Structure annealed in 15 s, f = 11.3050. Structure annealed in 15 s, f = 8.57596. Structure annealed in 15 s, f = 10.9547. Structure annealed in 15 s, f = 65.7409. Structure annealed in 16 s, f = 87.8181. Structure annealed in 15 s, f = 12.1611. Structure annealed in 16 s, f = 15.0901. Structure annealed in 15 s, f = 11.5247. Structure annealed in 15 s, f = 8.22220. Structure annealed in 15 s, f = 12.6130. Structure annealed in 15 s, f = 25.0595. Structure annealed in 15 s, f = 9.26878. Structure annealed in 15 s, f = 10.1782. Structure annealed in 15 s, f = 14.0578. Structure annealed in 15 s, f = 69.4333. Structure annealed in 15 s, f = 8.69596. Structure annealed in 15 s, f = 8.49113. Structure annealed in 15 s, f = 79.5223. Structure annealed in 15 s, f = 15.7322. Structure annealed in 15 s, f = 13.7671. Structure annealed in 15 s, f = 14.7082. Structure annealed in 15 s, f = 8.23503. Structure annealed in 15 s, f = 16.3643. Structure annealed in 15 s, f = 13.4244. Structure annealed in 15 s, f = 10.3435. Structure annealed in 15 s, f = 10.6653. Structure annealed in 15 s, f = 8.64352. Structure annealed in 15 s, f = 6.84192. Structure annealed in 15 s, f = 11.9385. Structure annealed in 15 s, f = 25.9042. Structure annealed in 16 s, f = 68.8852. Structure annealed in 15 s, f = 9.97947. Structure annealed in 16 s, f = 83.3137. Structure annealed in 15 s, f = 15.6835. Structure annealed in 15 s, f = 19.1711. Structure annealed in 15 s, f = 18.7921. Structure annealed in 15 s, f = 8.21289. Structure annealed in 15 s, f = 7.40979. Structure annealed in 15 s, f = 8.89196. Structure annealed in 16 s, f = 140.019. Structure annealed in 14 s, f = 7.44298. Structure annealed in 13 s, f = 11.8573. 100 structures finished in 78 s (0 s/structure). - CANDID:ANNEAL: overview cycle6 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.84 49 12.1 0.52 10 12.4 0.38 4 85.7 11.26 2 7.41 37 11.3 0.66 15 14.3 0.37 3 86.6 7.12 3 7.44 40 12.2 0.61 11 12.9 0.35 5 93.1 7.67 4 7.60 36 11.3 0.79 14 13.3 0.33 5 106.2 9.06 5 7.66 42 12.5 0.63 10 13.5 0.44 4 100.1 8.39 6 8.16 42 12.9 0.78 10 13.7 0.36 5 91.7 8.98 7 8.21 39 11.6 0.83 15 12.9 0.42 8 93.2 13.16 8 8.22 49 14.1 0.74 9 12.9 0.27 6 110.3 11.13 9 8.24 49 14.8 0.96 6 12.3 0.35 7 109.4 10.01 10 8.28 44 13.5 0.86 12 14.0 0.28 1 51.5 13.10 11 8.42 51 14.5 0.57 14 13.5 0.39 3 99.7 9.38 12 8.47 43 13.6 0.79 8 13.1 0.36 6 95.4 8.97 13 8.49 43 12.3 0.93 16 14.0 0.34 3 81.0 14.55 14 8.58 45 13.9 0.76 15 12.7 0.29 10 107.6 13.61 15 8.63 50 13.5 1.05 10 12.1 0.37 10 127.8 11.30 16 8.64 37 12.3 0.66 11 13.4 0.34 6 88.4 9.79 17 8.69 42 13.6 0.79 10 13.5 0.41 2 62.6 9.70 18 8.70 44 12.9 0.74 13 14.7 0.34 6 112.3 10.86 19 8.89 56 16.2 0.80 10 13.6 0.45 5 103.2 12.91 20 8.90 40 13.6 0.67 10 13.5 0.45 5 102.0 8.81 Ave 8.22 44 13.1 0.76 11 13.3 0.36 5 95.4 10.49 +/- 0.54 5 1.2 0.13 3 0.6 0.05 2 16.8 2.04 Min 6.84 36 11.3 0.52 6 12.1 0.27 1 51.5 7.12 Max 8.90 56 16.2 1.05 16 14.7 0.45 10 127.8 14.55 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, 729 upper limits, 969 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, 589 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, 1799 peaks, 1133 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, 92 assignments. - candid:loadlists: peaks set volume=abs(volume) Volume of 3033 peaks set. - candid:loadlists: peaks select none 0 of 3033 peaks, 0 of 3033 assignments selected. - candid:loadlists: peak unassign "! / **" Assignment of 3033 peaks deleted. - candid:loadlists: peaks select "! *, *" 3033 of 3033 peaks, 3033 of 3033 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 : 79 without assignment possibility : 287 with one assignment possibility : 59 with multiple assignment possibilities : 582 with given assignment possibilities : 0 with unique volume contribution : 639 with multiple volume contributions : 0 eliminated by violation filter : 2 Peaks: selected : 1007 without assignment : 384 with assignment : 623 with unique assignment : 623 with multiple assignment : 0 with reference assignment : 589 with identical reference assignment : 505 with compatible reference assignment : 0 with incompatible reference assignment : 48 with additional reference assignment : 36 with additional assignment : 70 Atoms with eliminated volume contribution > 2.5: HN ASP- 36 3.7 HA ASN 38 4.8 HN PHE 41 4.0 HN ASP- 42 2.9 HN LEU 45 3.0 HG3 PRO 46 2.6 HB3 HIS 51 3.9 HN ARG+ 52 2.5 HN ALA 57 2.7 HN ARG+ 58 2.9 HN LYS+ 67 3.1 HN HIS 75 2.6 HB3 GLN 81 4.9 HN GLU- 85 4.2 HN TYR 87 2.8 HN ALA 92 2.6 HN ALA 95 3.3 HN ALA 96 5.7 HN GLY 97 3.8 HN TYR 101 3.2 Peaks: selected : 1799 with diagonal assignment : 200 without assignment possibility : 498 with one assignment possibility : 103 with multiple assignment possibilities : 998 with given assignment possibilities : 0 with unique volume contribution : 1091 with multiple volume contributions : 0 eliminated by violation filter : 10 Peaks: selected : 1799 without assignment : 594 with assignment : 1205 with unique assignment : 1205 with multiple assignment : 0 with reference assignment : 1125 with identical reference assignment : 967 with compatible reference assignment : 0 with incompatible reference assignment : 93 with additional reference assignment : 65 with additional assignment : 145 Atoms with eliminated volume contribution > 2.5: HB3 PRO 37 3.4 HA ASN 38 2.9 HA GLU- 40 3.5 QD2 LEU 54 3.4 HA ASP- 74 2.7 HA TYR 87 3.0 QE TYR 87 2.8 HA GLN 89 2.5 HG2 GLU- 93 3.9 Peaks: selected : 227 with diagonal assignment : 12 without assignment possibility : 104 with one assignment possibility : 23 with multiple assignment possibilities : 88 with given assignment possibilities : 0 with unique volume contribution : 111 with multiple volume contributions : 0 eliminated by violation filter : 0 Peaks: selected : 227 without assignment : 121 with assignment : 106 with unique assignment : 106 with multiple assignment : 0 with reference assignment : 92 with identical reference assignment : 69 with compatible reference assignment : 0 with incompatible reference assignment : 17 with additional reference assignment : 6 with additional assignment : 20 Atoms with eliminated volume contribution > 2.5: HZ PHE 70 3.5 HE1 HIS 75 3.4 QD TYR 87 3.4 - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1007 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 2.44E+08 set for 1209 atoms. - candid: peaks select " ** list=2" 1799 of 3033 peaks, 1799 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 8.90E+07 set for 1209 atoms. - candid: peaks select " ** list=3" 227 of 3033 peaks, 227 of 3033 assignments selected. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 1.22E+08 set for 1209 atoms. - candid: peaks unassign ** Assignment of 3033 peaks deleted. - candid: peaks select ** 3033 of 3033 peaks, 3033 of 3033 assignments selected. - candid: peaks select " ** list=1" 1007 of 3033 peaks, 1007 of 3033 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, 589 assignments. - candid:standard: structure calibrate * peaklist=1 percentage=pcal(cycle) Calibration constant 3.37E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=1" 501 upper limits added, 0/70 at lower/upper bound, average 4.77 A. - candid: write upl n15no-cycle7.upl Distance constraint file "n15no-cycle7.upl" written, 501 upper limits, 501 assignments. - candid: caltab Distance constraints: -2.99 A: 0 0.0% 3.00-3.99 A: 38 7.6% 4.00-4.99 A: 275 54.9% 5.00-5.99 A: 188 37.5% 6.00- A: 0 0.0% All: 501 100.0% - candid: peaks select " ** list=2" 1799 of 3033 peaks, 1799 of 3033 assignments selected. - candid: write peaks c13no-cycle7.peaks Peak list "c13no-cycle7.peaks" written, 1799 peaks, 1131 assignments. - candid: write peaks c13no-cycle7-ref.peaks reference Peak list "c13no-cycle7-ref.peaks" written, 1799 peaks, 1125 assignments. - candid:standard: structure calibrate * peaklist=2 percentage=pcal(cycle) Calibration constant 2.23E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=2" 931 upper limits added, 0/197 at lower/upper bound, average 4.75 A. - candid: write upl c13no-cycle7.upl Distance constraint file "c13no-cycle7.upl" written, 931 upper limits, 931 assignments. - candid: caltab Distance constraints: -2.99 A: 14 1.5% 3.00-3.99 A: 134 14.4% 4.00-4.99 A: 378 40.6% 5.00-5.99 A: 405 43.5% 6.00- A: 0 0.0% All: 931 100.0% - candid: peaks select " ** list=3" 227 of 3033 peaks, 227 of 3033 assignments selected. - candid: write peaks c13noar-cycle7.peaks Peak list "c13noar-cycle7.peaks" written, 227 peaks, 95 assignments. - candid: write peaks c13noar-cycle7-ref.peaks reference Peak list "c13noar-cycle7-ref.peaks" written, 227 peaks, 92 assignments. - candid:standard: structure calibrate * peaklist=3 percentage=pcal(cycle) Calibration constant 2.13E+07 set for 1209 atoms. - candid: peaks calibrate " ** list=3" 83 upper limits added, 0/10 at lower/upper bound, average 4.74 A. - candid: write upl c13noar-cycle7.upl Distance constraint file "c13noar-cycle7.upl" written, 83 upper limits, 83 assignments. - candid: caltab Distance constraints: -2.99 A: 1 1.2% 3.00-3.99 A: 10 12.0% 4.00-4.99 A: 43 51.8% 5.00-5.99 A: 29 34.9% 6.00- A: 0 0.0% All: 83 100.0% - candid: distance delete 83 distance constraints deleted. - candid: read upl n15no-cycle7.upl append Distance constraint file "n15no-cycle7.upl" read, 501 upper limits, 501 assignments. - candid: read upl c13no-cycle7.upl append Distance constraint file "c13no-cycle7.upl" read, 931 upper limits, 931 assignments. - candid: distance unique 422 duplicate distance constraints deleted. - candid: read upl c13noar-cycle7.upl append Distance constraint file "c13noar-cycle7.upl" read, 83 upper limits, 83 assignments. - candid: distance unique 34 duplicate distance constraints deleted. - candid: distance multiple 409 distance constraints deleted. - candid: write upl cycle7.upl Distance constraint file "cycle7.upl" written, 650 upper limits, 650 assignments. - candid: caltab Distance constraints: -2.99 A: 7 1.1% 3.00-3.99 A: 41 6.3% 4.00-4.99 A: 262 40.3% 5.00-5.99 A: 340 52.3% 6.00- A: 0 0.0% All: 650 100.0% - 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, 650 upper limits, 650 assignments. - CANDID:ANNEAL: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 67 constraints for 67 angles. - CANDID:ANNEAL: calc_all structures=n steps=10000 100 structures selected. 100 random structures created (seed 29382). Structure annealed in 14 s, f = 67.3308. Structure annealed in 14 s, f = 27.5313. Structure annealed in 14 s, f = 8.95867. Structure annealed in 14 s, f = 11.8314. Structure annealed in 14 s, f = 6.80400. Structure annealed in 14 s, f = 36.9773. Structure annealed in 14 s, f = 17.9090. Structure annealed in 14 s, f = 13.3974. Structure annealed in 14 s, f = 19.9351. Structure annealed in 14 s, f = 13.2915. Structure annealed in 14 s, f = 9.14361. Structure annealed in 14 s, f = 8.97571. Structure annealed in 14 s, f = 23.8722. Structure annealed in 14 s, f = 17.4850. Structure annealed in 13 s, f = 12.3279. Structure annealed in 14 s, f = 9.17270. Structure annealed in 14 s, f = 11.0785. Structure annealed in 14 s, f = 78.8914. Structure annealed in 14 s, f = 6.88235. Structure annealed in 14 s, f = 8.95985. Structure annealed in 14 s, f = 11.3615. Structure annealed in 14 s, f = 7.65111. Structure annealed in 14 s, f = 28.8052. Structure annealed in 14 s, f = 14.0473. Structure annealed in 14 s, f = 12.8498. Structure annealed in 14 s, f = 10.8815. Structure annealed in 13 s, f = 6.75305. Structure annealed in 14 s, f = 12.5108. Structure annealed in 14 s, f = 13.0822. Structure annealed in 14 s, f = 9.45862. Structure annealed in 14 s, f = 7.64197. Structure annealed in 14 s, f = 9.55951. Structure annealed in 14 s, f = 7.64510. Structure annealed in 14 s, f = 6.62304. Structure annealed in 14 s, f = 44.0627. Structure annealed in 14 s, f = 15.8494. Structure annealed in 14 s, f = 19.7876. Structure annealed in 14 s, f = 10.0839. Structure annealed in 14 s, f = 119.848. Structure annealed in 14 s, f = 8.87635. Structure annealed in 14 s, f = 15.4285. Structure annealed in 14 s, f = 90.8176. Structure annealed in 14 s, f = 16.7673. Structure annealed in 14 s, f = 19.7970. Structure annealed in 14 s, f = 6.72802. Structure annealed in 14 s, f = 6.92876. Structure annealed in 14 s, f = 9.68245. Structure annealed in 14 s, f = 77.8060. Structure annealed in 14 s, f = 23.1066. Structure annealed in 14 s, f = 13.2131. Structure annealed in 14 s, f = 9.41853. Structure annealed in 14 s, f = 9.20498. Structure annealed in 14 s, f = 18.5133. Structure annealed in 14 s, f = 10.4372. Structure annealed in 14 s, f = 19.3735. Structure annealed in 14 s, f = 18.6121. Structure annealed in 13 s, f = 9.13394. Structure annealed in 14 s, f = 40.5829. Structure annealed in 14 s, f = 10.4718. Structure annealed in 14 s, f = 9.23319. Structure annealed in 14 s, f = 18.3095. Structure annealed in 14 s, f = 8.52699. Structure annealed in 14 s, f = 79.6017. Structure annealed in 14 s, f = 16.6836. Structure annealed in 14 s, f = 9.19860. Structure annealed in 14 s, f = 13.0272. Structure annealed in 14 s, f = 9.98451. Structure annealed in 14 s, f = 14.6650. Structure annealed in 14 s, f = 13.0094. Structure annealed in 14 s, f = 11.4116. Structure annealed in 14 s, f = 9.93221. Structure annealed in 14 s, f = 11.4556. Structure annealed in 14 s, f = 9.54776. Structure annealed in 14 s, f = 8.27081. Structure annealed in 14 s, f = 18.4259. Structure annealed in 14 s, f = 6.86910. Structure annealed in 14 s, f = 19.1696. Structure annealed in 14 s, f = 116.450. Structure annealed in 14 s, f = 8.31299. Structure annealed in 13 s, f = 12.1372. Structure annealed in 14 s, f = 7.14265. Structure annealed in 14 s, f = 9.03755. Structure annealed in 14 s, f = 25.7467. Structure annealed in 14 s, f = 10.7751. Structure annealed in 14 s, f = 9.08834. Structure annealed in 14 s, f = 6.41212. Structure annealed in 14 s, f = 7.36233. Structure annealed in 14 s, f = 11.0958. Structure annealed in 14 s, f = 78.9795. Structure annealed in 14 s, f = 18.4149. Structure annealed in 14 s, f = 9.15777. Structure annealed in 14 s, f = 9.52866. Structure annealed in 14 s, f = 14.1918. Structure annealed in 14 s, f = 8.24047. Structure annealed in 14 s, f = 8.63194. Structure annealed in 14 s, f = 8.21001. Structure annealed in 12 s, f = 11.5753. Structure annealed in 13 s, f = 81.6549. Structure annealed in 14 s, f = 9.55136. Structure annealed in 14 s, f = 18.5380. 100 structures finished in 70 s (0 s/structure). - CANDID:ANNEAL: overview cycle7 structures=20 cor 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.41 33 11.0 0.94 5 8.8 0.39 1 56.8 5.06 2 6.62 29 9.8 0.71 12 10.2 0.34 3 66.8 8.98 3 6.73 41 11.7 0.73 7 9.9 0.51 1 60.8 7.20 4 6.75 32 10.4 0.64 9 10.7 0.32 3 67.1 15.91 5 6.80 39 11.3 0.67 6 9.5 0.38 5 78.1 8.35 6 6.87 34 11.2 0.90 7 9.9 0.33 1 45.6 5.61 7 6.88 31 11.7 0.69 7 9.1 0.35 6 114.3 9.47 8 6.92 39 12.5 0.76 6 9.8 0.35 2 76.4 8.59 9 7.14 39 12.8 0.73 9 9.5 0.28 3 66.6 7.65 10 7.36 44 14.0 0.74 5 9.2 0.35 5 89.6 12.69 11 7.64 40 13.2 1.04 4 9.9 0.30 2 59.3 6.25 12 7.65 47 13.7 0.65 7 11.0 0.29 6 99.2 15.21 13 7.65 35 11.9 0.82 9 10.7 0.34 1 51.0 5.31 14 8.21 44 14.0 0.75 6 11.0 0.31 6 89.3 10.50 15 8.24 40 13.1 0.68 9 11.5 0.33 5 81.9 12.72 16 8.27 35 13.7 1.01 4 10.1 0.41 2 60.1 6.64 17 8.31 47 14.2 0.76 6 11.4 0.30 9 115.5 14.61 18 8.53 44 14.0 0.73 12 12.2 0.36 2 60.5 6.31 19 8.63 44 14.3 0.98 7 12.8 0.45 2 70.5 8.07 20 8.88 39 13.8 0.87 8 11.6 0.50 2 48.3 7.66 Ave 7.53 39 12.6 0.79 7 10.4 0.36 3 72.9 9.14 +/- 0.76 5 1.4 0.12 2 1.1 0.06 2 19.7 3.29 Min 6.41 29 9.8 0.64 4 8.8 0.28 1 45.6 5.06 Max 8.88 47 14.3 1.04 12 12.8 0.51 9 115.5 15.91 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 15:06:02