07-Jan-2005 19:25:55 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. ___________________________________________________________________ cyana> cyana> cyana> - bc019267: 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. - bc019267: read seq ./bc019267.seq Sequence file "./bc019267.seq" read, 67 residues. - bc019267: peakcheck peaks=c13no,n15no,c13noar prot=bc019267 ------------------------------------------------------------ Peak list : c13no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 628 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 519 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 812 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 1474 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1755 not found in chemical shift list. *** WARNING: Assignment of peak 1756 not found in chemical shift list. *** WARNING: Assignment of peak 1757 not found in chemical shift list. *** WARNING: Assignment of peak 1758 not found in chemical shift list. *** WARNING: Assignment of peak 1759 not found in chemical shift list. *** WARNING: Assignment of peak 1760 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1781 not found in chemical shift list. *** WARNING: Assignment of peak 1782 not found in chemical shift list. *** WARNING: Assignment of peak 1787 not found in chemical shift list. *** WARNING: Assignment of peak 1788 not found in chemical shift list. *** WARNING: Assignment of peak 1820 not found in chemical shift list. *** WARNING: Assignment of peak 1821 not found in chemical shift list. *** WARNING: Assignment of peak 1850 not found in chemical shift list. *** WARNING: Assignment of peak 2047 not found in chemical shift list. *** WARNING: Assignment of peak 2048 not found in chemical shift list. *** WARNING: Assignment of peak 2049 not found in chemical shift list. *** WARNING: Assignment of peak 2050 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2053 not found in chemical shift list. *** WARNING: Assignment of peak 2054 not found in chemical shift list. *** WARNING: Assignment of peak 2261 not found in chemical shift list. Peak list "c13no.peaks" read, 1799 peaks, 1073 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 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 1.660 1.664 0.040 4 HA ARG+ 58 4.521 4.538 0.035 8 HB2 TYR 59 2.955 2.937 0.030 10 HB2 PHE 60 2.879 2.774 0.316 8 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 1.864 0.039 32 HA PHE 70 3.801 3.805 0.038 12 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 44 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 41 335 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 82 517 1 0.184 HB2 PHE 60 517 2 0.189 HB2 PHE 60 582 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 -0.122 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 -0.040 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 1262 2 -0.038 HA PHE 70 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 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 1725 1 -0.109 HB2 PHE 60 1725 2 -0.102 HB2 PHE 60 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 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 -0.201 HB2 PHE 60 1898 1 -0.316 HB2 PHE 60 1953 1 0.035 HA ARG+ 58 2036 1 0.030 HN THR 64 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 2166 2 0.069 HB2 PHE 60 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+ 77 114 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 628 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 36 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 112 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 118 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 272 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 934 not found in chemical shift list. *** WARNING: Assignment of peak 937 not found in chemical shift list. *** WARNING: Assignment of peak 1096 not found in chemical shift list. *** WARNING: Assignment of peak 1510 not found in chemical shift list. Peak list "n15no.peaks" read, 1033 peaks, 578 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 17 HB3 LEU 50 1.265 1.304 0.039 1 HN HIS 51 8.792 8.792 0.035 20 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 1.660 1.628 0.032 1 HN ALA 55 8.374 8.368 0.031 16 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 HB2 PHE 60 2.879 2.909 0.309 10 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 2.727 0.035 1 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 44 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+ 73 314 1 0.033 HB2 PHE 60 323 1 -0.138 HB2 PHE 60 326 1 0.192 HB2 PHE 60 400 1 -0.032 HB3 LEU 54 441 1 0.171 HB2 PHE 60 464 1 -0.116 HB2 PHE 60 466 1 0.036 HB2 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 0.164 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 45 880 1 -0.159 HB2 PHE 60 881 1 -0.309 HB2 PHE 60 947 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 62 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: bc019267 - peakcheck: read prot bc019267 unknown=warn Chemical shift list "bc019267.prot" read, 628 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 HN PHE 60 8.507 8.546 0.039 1 HB2 PHE 60 2.879 2.760 0.158 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 11 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 46 108 1 -0.158 HB2 PHE 60 115 1 0.039 HN PHE 60 116 1 0.036 HN CYS 53 153 1 -0.119 HB2 PHE 60 171 1 -0.031 HB3 PHE 70 15 deviations larger than tolerance. - bc019267: read prot ./bc019267.prot Chemical shift list "./bc019267.prot" read, 628 chemical shifts. - bc019267: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 48 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 365 not found in chemical shift list. *** WARNING: Assignment of peak 366 not found in chemical shift list. *** WARNING: Assignment of peak 384 not found in chemical shift list. *** WARNING: Assignment of peak 385 not found in chemical shift list. *** WARNING: Assignment of peak 408 not found in chemical shift list. *** WARNING: Assignment of peak 410 not found in chemical shift list. *** WARNING: Assignment of peak 527 not found in chemical shift list. *** WARNING: Assignment of peak 553 not found in chemical shift list. *** WARNING: Assignment of peak 554 not found in chemical shift list. *** WARNING: Assignment of peak 628 not found in chemical shift list. *** WARNING: Assignment of peak 630 not found in chemical shift list. *** WARNING: Assignment of peak 631 not found in chemical shift list. *** WARNING: Assignment of peak 633 not found in chemical shift list. *** WARNING: Assignment of peak 653 not found in chemical shift list. *** WARNING: Assignment of peak 763 not found in chemical shift list. *** WARNING: Assignment of peak 812 not found in chemical shift list. *** WARNING: Assignment of peak 1089 not found in chemical shift list. *** WARNING: Assignment of peak 1239 not found in chemical shift list. *** WARNING: Assignment of peak 1474 not found in chemical shift list. *** WARNING: Assignment of peak 1631 not found in chemical shift list. *** WARNING: Assignment of peak 1632 not found in chemical shift list. *** WARNING: Assignment of peak 1633 not found in chemical shift list. *** WARNING: Assignment of peak 1634 not found in chemical shift list. *** WARNING: Assignment of peak 1635 not found in chemical shift list. *** WARNING: Assignment of peak 1636 not found in chemical shift list. *** WARNING: Assignment of peak 1727 not found in chemical shift list. *** WARNING: Assignment of peak 1728 not found in chemical shift list. *** WARNING: Assignment of peak 1755 not found in chemical shift list. *** WARNING: Assignment of peak 1756 not found in chemical shift list. *** WARNING: Assignment of peak 1757 not found in chemical shift list. *** WARNING: Assignment of peak 1758 not found in chemical shift list. *** WARNING: Assignment of peak 1759 not found in chemical shift list. *** WARNING: Assignment of peak 1760 not found in chemical shift list. *** WARNING: Assignment of peak 1765 not found in chemical shift list. *** WARNING: Assignment of peak 1781 not found in chemical shift list. *** WARNING: Assignment of peak 1782 not found in chemical shift list. *** WARNING: Assignment of peak 1787 not found in chemical shift list. *** WARNING: Assignment of peak 1788 not found in chemical shift list. *** WARNING: Assignment of peak 1820 not found in chemical shift list. *** WARNING: Assignment of peak 1821 not found in chemical shift list. *** WARNING: Assignment of peak 1850 not found in chemical shift list. *** WARNING: Assignment of peak 2049 not found in chemical shift list. *** WARNING: Assignment of peak 2050 not found in chemical shift list. *** WARNING: Assignment of peak 2051 not found in chemical shift list. *** WARNING: Assignment of peak 2053 not found in chemical shift list. *** WARNING: Assignment of peak 2054 not found in chemical shift list. Peak list "./c13no.peaks" read, 1072 peaks, 1072 assignments. - bc019267: peaks set volume=abs(volume) Volume of 1072 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks HB3 PHE 41 3.058 3.043 0.039 2 HD2 PRO 43 3.844 3.846 0.039 13 HD3 PRO 43 3.676 3.676 0.039 15 HA ASP- 44 4.629 4.591 0.040 4 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 1.660 1.664 0.040 4 HA ARG+ 58 4.521 4.538 0.035 8 HB2 TYR 59 2.955 2.937 0.030 9 HB2 PHE 60 2.879 2.774 0.316 8 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 66.764 9.048 2 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 1.864 0.039 32 HA PHE 70 3.801 3.805 0.038 10 QD PHE 70 7.566 7.582 0.032 4 HG2 ARG+ 71 1.690 1.684 0.034 9 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 5 HN HIS 75 7.522 7.532 0.038 5 HB3 LYS+ 77 1.895 1.915 0.033 3 HG LEU 79 1.355 1.357 0.035 16 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 44 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 353 of 1072 peaks, 353 of 1072 assignments selected. Calibration function: 2.42E+06 * 1/d**6 295 upper limits added, 2 at lower, 1 at upper limit, average 3.41 A. Calibration class: side-chain 530 of 1072 peaks, 530 of 1072 assignments selected. 530 of 1072 peaks, 530 of 1072 assignments selected. Calibration function: 4.20E+05 * 1/d**4 410 upper limits added, 38 at lower, 51 at upper limit, average 4.18 A. Calibration class: methyl 189 of 1072 peaks, 189 of 1072 assignments selected. Calibration function: 1.40E+05 * 1/d**4 168 upper limits added, 2 at lower, 12 at upper limit, average 4.97 A. - bc019267: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 873 upper limits, 873 assignments. - bc019267: distance delete 873 distance constraints deleted. - bc019267: read peaks ./n15no.peaks assigned integrated *** WARNING: Assignment of peak 33 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 36 not found in chemical shift list. *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 96 not found in chemical shift list. *** WARNING: Assignment of peak 113 not found in chemical shift list. *** WARNING: Assignment of peak 115 not found in chemical shift list. *** WARNING: Assignment of peak 116 not found in chemical shift list. *** WARNING: Assignment of peak 121 not found in chemical shift list. *** WARNING: Assignment of peak 272 not found in chemical shift list. *** WARNING: Assignment of peak 276 not found in chemical shift list. *** WARNING: Assignment of peak 277 not found in chemical shift list. *** WARNING: Assignment of peak 335 not found in chemical shift list. *** WARNING: Assignment of peak 336 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 340 not found in chemical shift list. *** WARNING: Assignment of peak 341 not found in chemical shift list. *** WARNING: Assignment of peak 343 not found in chemical shift list. *** WARNING: Assignment of peak 345 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 934 not found in chemical shift list. *** WARNING: Assignment of peak 937 not found in chemical shift list. *** WARNING: Assignment of peak 1096 not found in chemical shift list. *** WARNING: Assignment of peak 1510 not found in chemical shift list. Peak list "./n15no.peaks" read, 578 peaks, 578 assignments. - bc019267: peaks set volume=abs(volume) Volume of 578 peaks set. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 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 17 HB3 LEU 50 1.265 1.304 0.039 1 HN HIS 51 8.792 8.792 0.035 20 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 1.660 1.628 0.032 1 HN ALA 55 8.374 8.368 0.031 16 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 HB2 PHE 60 2.879 2.909 0.309 10 HN ASN 65 8.775 8.779 0.033 18 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 2.727 0.035 1 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 9 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 44 shifts with spread larger than tolerance. - bc019267: caliba Calibration class: backbone 423 of 578 peaks, 423 of 578 assignments selected. Calibration function: 4.65E+06 * 1/d**6 353 upper limits added, 0 at lower, 0 at upper limit, average 3.41 A. Calibration class: side-chain 110 of 578 peaks, 110 of 578 assignments selected. 110 of 578 peaks, 110 of 578 assignments selected. Calibration function: 8.07E+05 * 1/d**4 103 upper limits added, 4 at lower, 16 at upper limit, average 4.88 A. Calibration class: methyl 45 of 578 peaks, 45 of 578 assignments selected. Calibration function: 2.69E+05 * 1/d**4 45 upper limits added, 0 at lower, 4 at upper limit, average 5.41 A. - bc019267: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 501 upper limits, 501 assignments. - bc019267: distance delete 501 distance constraints deleted. - bc019267: atom shift check Atom Residue Shift Median Deviation Peaks 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 17 HB3 LEU 50 1.265 1.304 0.039 1 HN HIS 51 8.792 8.792 0.035 20 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 1.660 1.628 0.032 1 HN ALA 55 8.374 8.368 0.031 16 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 HB2 PHE 60 2.879 2.909 0.309 10 HN ASN 65 8.775 8.779 0.033 18 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 2.727 0.035 1 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 9 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 44 shifts with spread larger than tolerance. - bc019267: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 92 peaks, 92 assignments. - bc019267: peaks set volume=abs(volume) Volume of 92 peaks set. - bc019267: caliba bb=5.0E+06 dmax=5.5 Calibration class: backbone 0 of 92 peaks, 0 of 92 assignments selected. Calibration function: 5.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 83 of 92 peaks, 83 of 92 assignments selected. 83 of 92 peaks, 83 of 92 assignments selected. Calibration function: 8.68E+05 * 1/d**4 70 upper limits added, 0 at lower, 38 at upper limit, average 7.10 A. Calibration class: methyl 9 of 92 peaks, 9 of 92 assignments selected. Calibration function: 2.89E+05 * 1/d**4 9 upper limits added, 0 at lower, 5 at upper limit, average 7.68 A. - bc019267: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 79 upper limits, 79 assignments. - bc019267: distance delete 79 distance constraints deleted. - bc019267: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 873 upper limits, 873 assignments. - bc019267: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 501 upper limits, 501 assignments. - bc019267: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 79 upper limits, 79 assignments. - bc019267: distance modify Too restrictive distance constraints: limit dmin dmax Upper HB3 HIS 75 - HE1 HIS 75 4.42 4.76 5.38 Number of modified constraints: 779 - bc019267: distance check Distance constraint Score Upper HB3 LEU 45 - HN GLY 49 16.75 Upper HB2 LEU 45 - HA1 GLY 49 16.75 Upper HA SER 63 - HN LYS+ 67 3.50 Upper HB3 LEU 45 - HA1 GLY 49 16.75 Upper HB3 LEU 45 - HA2 GLY 49 16.75 Upper HA LYS+ 73 - HN LYS+ 77 8.00 Upper HG LEU 45 - HA LEU 50 9.25 Upper HD2 ARG+ 58 - HG LEU 79 3.50 Upper HB3 TYR 87 - HB3 TYR 101 10.00 Upper HB2 TYR 87 - HB3 TYR 101 10.00 Upper HB2 CYS 53 - HB3 ARG+ 58 13.75 Upper HB2 CYS 53 - HB2 ARG+ 58 13.75 Upper HG LEU 45 - HG LEU 50 9.25 Upper HB2 PRO 46 - HB3 TYR 59 14.50 Upper HG13 ILE 61 - HD22 ASN 65 14.50 Upper HG12 ILE 61 - HD21 ASN 65 14.50 Upper HG3 PRO 46 - HB2 TYR 59 14.50 Upper HB2 ARG+ 52 - HB2 TYR 59 21.00 Upper HB2 ARG+ 52 - HB3 TYR 59 21.00 Upper HG3 PRO 46 - HB3 TYR 59 14.50 Upper HB3 PRO 46 - HB3 TYR 59 14.50 Upper HB3 PRO 46 - HB2 TYR 59 14.50 Upper HB3 ARG+ 52 - QE TYR 59 21.00 Upper HB3 ARG+ 52 - QD TYR 59 21.00 Upper HB2 ARG+ 52 - QE TYR 59 21.00 Upper HB2 ARG+ 52 - QD TYR 59 21.00 Upper HG3 ARG+ 52 - QE TYR 59 21.00 Upper HA ARG+ 58 - HG LEU 79 3.50 Upper HE1 HIS 69 - HG3 LYS+ 76 2.00 Upper HE1 HIS 69 - HG2 LYS+ 76 2.00 Upper QE PHE 60 - HB3 HIS 69 4.00 Upper HD3 ARG+ 58 - HG LEU 79 3.50 Upper HE1 HIS 69 - HA LYS+ 76 2.00 Upper HB2 CYS 56 - HG2 LYS+ 76 4.00 Upper HB3 CYS 56 - HG2 LYS+ 76 4.00 Upper HB2 HIS 51 - HB2 LEU 66 8.00 Upper HB2 HIS 51 - HG LEU 66 8.00 Upper HB3 HIS 51 - HG LEU 66 8.00 Upper HB3 HIS 51 - HB2 LEU 66 8.00 Upper HA2 GLY 49 - QE TYR 59 5.00 Upper HB3 CYS 53 - QE PHE 60 9.00 Upper QD1 LEU 54 - HB3 LEU 66 16.50 Upper QD2 LEU 54 - HB3 LEU 66 16.50 Upper HB2 PHE 41 - QD1 LEU 50 4.00 Upper HB2 PHE 41 - QD2 LEU 50 4.00 Upper HG3 ARG+ 52 - QB ALA 57 8.75 Upper HG2 ARG+ 52 - QB ALA 57 8.75 Upper QD2 LEU 45 - HA2 GLY 49 16.75 Upper QD2 LEU 45 - HA1 GLY 49 16.75 Upper QD2 LEU 45 - QE TYR 59 10.50 Upper HD2 ARG+ 52 - QB ALA 57 8.75 Upper HD3 ARG+ 52 - QB ALA 57 8.75 Upper QD1 ILE 61 - HA ASN 65 14.50 Upper HB2 CYS 53 - QD1 LEU 66 16.50 Upper HB3 CYS 53 - QD1 LEU 66 16.50 Upper HA ARG+ 52 - HN PHE 60 13.75 Upper HN HIS 51 - HN PHE 60 8.50 Upper HA HIS 51 - HN PHE 60 8.50 Upper HN SER 72 - HN LYS+ 76 5.75 Upper HN ARG+ 52 - HA TYR 59 21.00 Upper HN CYS 53 - HN ARG+ 58 13.75 Upper HB2 LEU 45 - HN GLY 49 16.75 Upper QD TYR 87 - HN VAL 102 6.00 Upper QD TYR 87 - HN ALA 92 3.25 Upper QD TYR 87 - HN TYR 101 10.00 Upper HB2 CYS 53 - HN ARG+ 58 13.75 Upper HB3 CYS 53 - HN ARG+ 58 13.75 Upper HN ARG+ 52 - HG LEU 66 10.50 Upper HN ARG+ 52 - QD TYR 59 21.00 Upper HN CYS 53 - QE PHE 60 9.00 Upper HN CYS 53 - HG LEU 66 16.50 Upper HN CYS 53 - QD PHE 60 9.00 Upper HG LEU 45 - HN GLY 49 16.75 Upper HN GLY 49 - QE TYR 59 5.00 Upper HG13 ILE 61 - HD21 ASN 65 14.50 Upper HG12 ILE 61 - HD22 ASN 65 14.50 Upper QB ALA 92 - HN ALA 96 0.50 Upper QG2 ILE 61 - HD21 ASN 65 14.50 Upper QD1 ILE 61 - HD21 ASN 65 14.50 Upper QG2 ILE 61 - HD22 ASN 65 14.50 Upper QD1 ILE 61 - HD22 ASN 65 14.50 Upper HA1 GLY 49 - QD TYR 59 5.00 Upper HA2 GLY 49 - QD TYR 59 5.00 Upper QD PHE 60 - HG LEU 66 9.00 Upper HA CYS 53 - QD PHE 70 2.00 Upper QE PHE 60 - HN LEU 66 9.00 Upper HB2 CYS 53 - QE PHE 60 9.00 Upper QE PHE 60 - HB2 HIS 69 4.00 Upper HN LEU 66 - QE PHE 70 12.25 Upper HG LEU 66 - QE PHE 70 12.25 Upper HZ PHE 60 - HB3 HIS 69 4.00 Upper HZ PHE 60 - HB2 HIS 69 4.00 Upper HA1 GLY 49 - QE TYR 59 5.00 Upper HG2 ARG+ 52 - QE TYR 59 21.00 Upper HE1 HIS 69 - QD2 LEU 79 3.00 Upper HE1 HIS 69 - QD1 LEU 79 3.00 Upper QD TYR 87 - QB ALA 92 3.25 Upper QD1 LEU 45 - QE TYR 59 10.50 Upper QB PHE 41 - QQD LEU 50 4.00 Upper HB3 PHE 41 - QD1 LEU 50 4.00 Upper HB3 PHE 41 - QD2 LEU 50 4.00 Upper QB LEU 45 - QA GLY 49 16.75 Upper HB2 LEU 45 - HA2 GLY 49 16.75 Upper QB LEU 45 - QD TYR 59 10.50 Upper HG LEU 45 - QQD LEU 50 9.25 Upper QQD LEU 45 - HN GLY 49 16.75 Upper QQD LEU 45 - QA GLY 49 16.75 Upper QD1 LEU 45 - HA1 GLY 49 16.75 Upper QD1 LEU 45 - HA2 GLY 49 16.75 Upper QQD LEU 45 - QD TYR 59 10.50 Upper QQD LEU 45 - QE TYR 59 10.50 Upper QB PRO 46 - QB TYR 59 14.50 Upper HB2 PRO 46 - HB2 TYR 59 14.50 Upper QG PRO 46 - QB TYR 59 14.50 Upper HG2 PRO 46 - HB2 TYR 59 14.50 Upper HG2 PRO 46 - HB3 TYR 59 14.50 Upper QG PRO 46 - QD TYR 59 14.50 Upper QD PRO 46 - QB TYR 59 14.50 Upper QD PRO 46 - QD TYR 59 14.50 Upper QA GLY 47 - HA ILE 61 0.00 Upper QA GLY 49 - QD TYR 59 5.00 Upper HN HIS 51 - QB TYR 59 10.50 Upper HN HIS 51 - QB PHE 60 8.50 Upper QB HIS 51 - QB PHE 60 8.50 Upper QB HIS 51 - QB LEU 66 8.00 Upper HB2 HIS 51 - HB3 LEU 66 8.00 Upper HB3 HIS 51 - HB3 LEU 66 8.00 Upper QB HIS 51 - HG LEU 66 8.00 Upper HN ARG+ 52 - QB PHE 60 13.75 Upper HN ARG+ 52 - QQD LEU 66 10.50 Upper QB ARG+ 52 - QB TYR 59 21.00 Upper HB3 ARG+ 52 - HB2 TYR 59 21.00 Upper HB3 ARG+ 52 - HB3 TYR 59 21.00 Upper QB ARG+ 52 - QD TYR 59 21.00 Upper QG ARG+ 52 - QB ALA 57 8.75 Upper QG ARG+ 52 - QD TYR 59 21.00 Upper QD ARG+ 52 - QE TYR 59 21.00 Upper HN CYS 53 - QQD LEU 66 16.50 Upper HA CYS 53 - QB LEU 66 16.50 Upper HA CYS 53 - QQD LEU 66 16.50 Upper QB CYS 53 - HN ALA 57 11.25 Upper QB CYS 53 - HN ARG+ 58 13.75 Upper QB CYS 53 - QB ARG+ 58 13.75 Upper HB3 CYS 53 - HB2 ARG+ 58 13.75 Upper HB3 CYS 53 - HB3 ARG+ 58 13.75 Upper QB CYS 53 - QE PHE 60 9.00 Upper QB CYS 53 - QB LEU 66 16.50 Upper QB CYS 53 - HG LEU 66 16.50 Upper QB CYS 53 - QQD LEU 66 16.50 Upper HB2 CYS 53 - QD2 LEU 66 16.50 Upper HB3 CYS 53 - QD2 LEU 66 16.50 Upper QB CYS 53 - QD PHE 70 2.00 Upper QB CYS 53 - HZ PHE 70 2.00 Upper HN LEU 54 - QB LEU 66 16.50 Upper HA LEU 54 - QB LEU 66 16.50 Upper QB LEU 54 - QB LEU 66 16.50 Upper HG LEU 54 - QB LEU 66 16.50 Upper QQD LEU 54 - HN LEU 66 16.50 Upper QQD LEU 54 - QB LEU 66 16.50 Upper QD1 LEU 54 - HB2 LEU 66 16.50 Upper QD2 LEU 54 - HB2 LEU 66 16.50 Upper QQD LEU 54 - HG LEU 66 16.50 Upper HN ALA 55 - QB LEU 66 6.50 Upper QB ALA 55 - QB LEU 66 6.50 Upper QB CYS 56 - QG LYS+ 76 4.00 Upper HB2 CYS 56 - HG3 LYS+ 76 4.00 Upper HB3 CYS 56 - HG3 LYS+ 76 4.00 Upper HN ALA 57 - QB LEU 82 1.00 Upper HN ALA 57 - QQD LEU 82 1.00 Upper HN ARG+ 58 - QG LYS+ 76 1.00 Upper QB ARG+ 58 - QG LYS+ 76 1.00 Upper QD ARG+ 58 - HG LEU 79 3.50 Upper HN TYR 59 - QQD LEU 79 2.00 Upper QB PHE 60 - HG LEU 66 9.00 Upper QB PHE 60 - QQD LEU 66 9.00 Upper QD PHE 60 - QB LEU 66 9.00 Upper QD PHE 60 - QQD LEU 66 9.00 Upper QD PHE 60 - QB HIS 69 4.00 Upper QE PHE 60 - QQD LEU 66 9.00 Upper QG2 ILE 61 - QD2 ASN 65 14.50 Upper QG1 ILE 61 - QD2 ASN 65 14.50 Upper QD1 ILE 61 - QD2 ASN 65 14.50 Upper QB LEU 66 - HZ PHE 70 12.25 Upper QQD LEU 66 - QD PHE 70 12.25 Upper QQD LEU 66 - QE PHE 70 12.25 Upper QQD LEU 66 - HZ PHE 70 12.25 Upper HE1 HIS 69 - QB LEU 79 3.00 Upper HE1 HIS 69 - QQD LEU 79 3.00 Upper QG ARG+ 71 - QB HIS 75 3.75 Upper QG ARG+ 71 - HE1 HIS 75 3.75 Upper QB SER 72 - HN LYS+ 76 5.75 Upper HA LYS+ 73 - QG LYS+ 77 8.00 Upper QG LYS+ 73 - HN LYS+ 77 8.00 Upper QE LYS+ 73 - QG LYS+ 77 8.00 Upper QG LYS+ 80 - HA ALA 96 1.00 Upper QD LYS+ 80 - HA ALA 96 1.00 Upper QB GLN 81 - HA GLN 89 3.50 Upper QG GLN 81 - HN GLN 89 3.50 Upper QG GLN 81 - HA GLN 89 3.50 Upper QG GLN 81 - QB GLN 89 3.50 Upper QG GLN 81 - HN GLU- 90 2.00 Upper HN TYR 87 - QB GLU- 91 4.50 Upper HA TYR 87 - QB GLU- 91 4.50 Upper QB TYR 87 - QB GLU- 91 4.50 Upper QB TYR 87 - HN TYR 101 10.00 Upper QB TYR 87 - HA TYR 101 10.00 Upper QB TYR 87 - QB TYR 101 10.00 Upper HB2 TYR 87 - HB2 TYR 101 10.00 Upper HB3 TYR 87 - HB2 TYR 101 10.00 Upper QB TYR 87 - HN VAL 102 6.00 Upper QD TYR 87 - QB GLU- 91 4.50 Upper QD TYR 87 - QB TYR 101 10.00 Upper QE TYR 87 - QB TYR 101 10.00 Upper HN GLN 89 - QB GLU- 93 4.00 Upper HN GLN 89 - QG GLU- 93 4.00 Upper HA GLN 89 - QB GLU- 93 4.00 Upper HA GLN 89 - QG GLU- 93 4.00 - bc019267: write upl bc019267.upl Distance constraint file "bc019267.upl" written, 779 upper limits, 779 assignments. - bc019267: read aco bc019267.aco Angle constraint file "bc019267.aco" read, 63 constraints for 63 angles. - bc019267: distance stat Residue intra short med long Total 226 214 192 147 - bc019267: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 14 s, f = 13.5361. Structure annealed in 14 s, f = 11.0475. Structure annealed in 14 s, f = 11.1851. Structure annealed in 14 s, f = 13.3122. Structure annealed in 14 s, f = 15.8931. Structure annealed in 14 s, f = 10.6496. Structure annealed in 14 s, f = 10.2802. Structure annealed in 14 s, f = 13.2050. Structure annealed in 13 s, f = 10.0797. Structure annealed in 14 s, f = 10.5750. Structure annealed in 14 s, f = 10.2925. Structure annealed in 14 s, f = 10.0383. Structure annealed in 14 s, f = 10.8457. Structure annealed in 14 s, f = 11.3317. Structure annealed in 14 s, f = 11.1085. Structure annealed in 14 s, f = 11.5249. Structure annealed in 14 s, f = 10.0654. Structure annealed in 14 s, f = 16.2071. Structure annealed in 14 s, f = 10.6586. Structure annealed in 14 s, f = 11.1937. Structure annealed in 14 s, f = 10.4635. Structure annealed in 14 s, f = 11.9051. Structure annealed in 14 s, f = 17.9726. Structure annealed in 14 s, f = 10.7147. Structure annealed in 14 s, f = 10.1253. Structure annealed in 14 s, f = 10.2041. Structure annealed in 14 s, f = 10.9459. Structure annealed in 14 s, f = 13.6891. Structure annealed in 14 s, f = 10.8097. Structure annealed in 14 s, f = 12.2064. Structure annealed in 14 s, f = 15.7397. Structure annealed in 14 s, f = 12.0339. Structure annealed in 14 s, f = 13.3550. Structure annealed in 14 s, f = 11.2553. Structure annealed in 14 s, f = 11.4635. Structure annealed in 14 s, f = 10.0825. Structure annealed in 14 s, f = 11.9788. Structure annealed in 14 s, f = 10.2231. Structure annealed in 14 s, f = 11.0479. Structure annealed in 14 s, f = 11.9325. Structure annealed in 14 s, f = 12.1158. Structure annealed in 14 s, f = 12.2419. Structure annealed in 14 s, f = 14.3079. Structure annealed in 14 s, f = 10.9183. Structure annealed in 14 s, f = 10.8670. Structure annealed in 14 s, f = 11.6452. Structure annealed in 14 s, f = 12.0196. Structure annealed in 14 s, f = 12.4770. Structure annealed in 13 s, f = 9.95372. Structure annealed in 13 s, f = 12.7645. Structure annealed in 14 s, f = 13.0018. Structure annealed in 14 s, f = 12.5500. Structure annealed in 14 s, f = 10.3927. Structure annealed in 14 s, f = 12.6981. Structure annealed in 14 s, f = 13.9693. Structure annealed in 14 s, f = 10.4847. Structure annealed in 14 s, f = 9.90845. Structure annealed in 14 s, f = 14.4708. Structure annealed in 14 s, f = 11.2358. Structure annealed in 14 s, f = 14.5645. Structure annealed in 14 s, f = 12.5252. Structure annealed in 14 s, f = 9.86859. Structure annealed in 14 s, f = 11.1136. Structure annealed in 14 s, f = 10.8855. Structure annealed in 14 s, f = 9.45441. Structure annealed in 14 s, f = 11.1421. Structure annealed in 14 s, f = 10.9999. Structure annealed in 14 s, f = 11.5945. Structure annealed in 14 s, f = 10.3945. Structure annealed in 14 s, f = 10.3759. Structure annealed in 14 s, f = 19.4340. Structure annealed in 14 s, f = 10.1113. Structure annealed in 13 s, f = 10.7347. Structure annealed in 13 s, f = 13.5524. Structure annealed in 14 s, f = 11.3880. Structure annealed in 14 s, f = 11.7362. Structure annealed in 14 s, f = 13.7244. Structure annealed in 14 s, f = 11.3953. Structure annealed in 14 s, f = 11.1722. Structure annealed in 14 s, f = 11.9506. Structure annealed in 14 s, f = 12.1330. Structure annealed in 14 s, f = 15.5616. Structure annealed in 14 s, f = 10.6802. Structure annealed in 14 s, f = 11.0154. Structure annealed in 14 s, f = 26.9601. Structure annealed in 14 s, f = 10.8753. Structure annealed in 14 s, f = 12.5474. Structure annealed in 14 s, f = 12.9128. Structure annealed in 14 s, f = 10.9092. Structure annealed in 14 s, f = 9.81019. Structure annealed in 14 s, f = 10.4560. Structure annealed in 14 s, f = 10.4338. Structure annealed in 14 s, f = 10.9770. Structure annealed in 14 s, f = 12.2690. Structure annealed in 14 s, f = 11.5246. Structure annealed in 14 s, f = 10.6379. Structure annealed in 13 s, f = 12.3646. Structure annealed in 14 s, f = 17.4147. Structure annealed in 13 s, f = 10.0959. Structure annealed in 13 s, f = 10.6203. 100 structures finished in 69 s (0 s/structure). - bc019267: overview structures=20 range=40..82 cor full vdw 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 9.45 35 20.0 1.13 3 6.3 0.24 2 60.1 6.89 2 9.81 41 21.3 1.12 3 7.9 0.29 2 70.9 6.79 3 9.87 34 19.6 1.15 5 6.9 0.23 6 82.3 9.22 4 9.91 39 22.0 1.06 0 6.4 0.17 4 81.4 10.85 5 9.95 43 22.1 1.06 1 6.4 0.21 3 70.4 9.19 6 10.04 39 21.1 1.06 1 6.8 0.22 3 72.4 9.09 7 10.07 35 21.5 0.98 2 6.6 0.24 5 89.9 10.50 8 10.08 33 20.0 1.16 5 7.5 0.23 5 89.2 9.99 9 10.08 39 21.5 1.17 3 7.0 0.23 4 80.7 10.32 10 10.10 39 20.8 1.18 2 7.1 0.33 6 105.3 12.48 11 10.11 41 22.0 1.09 1 7.6 0.30 3 68.8 9.19 12 10.13 34 20.8 1.16 3 6.1 0.22 4 88.5 9.96 13 10.20 39 21.5 0.97 4 8.0 0.27 3 76.3 10.68 14 10.22 40 21.2 1.11 5 7.3 0.32 8 107.0 9.57 15 10.28 37 21.3 0.97 3 7.4 0.27 4 83.8 12.10 16 10.29 37 20.1 1.13 3 7.4 0.28 4 72.5 8.93 17 10.38 35 21.6 1.09 2 6.7 0.26 4 80.7 11.11 18 10.39 41 20.9 1.15 3 6.6 0.24 7 97.3 8.98 19 10.39 38 21.3 1.18 5 6.5 0.32 5 85.6 12.30 20 10.43 35 21.3 1.09 2 6.5 0.23 3 70.8 8.66 Ave 10.11 38 21.1 1.10 3 6.9 0.25 4 81.7 9.84 +/- 0.23 3 0.7 0.06 1 0.5 0.04 2 11.9 1.50 Min 9.45 33 19.6 0.97 0 6.1 0.17 2 60.1 6.79 Max 10.43 43 22.1 1.18 5 8.0 0.33 8 107.0 12.48 Overview file "bc019267.ovw" written. DG coordinate file "bc019267.cor" written, 20 conformers. - bc019267: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 35 14 7 0 2 38 11 7 0 3 35 16 5 0 4 39 10 6 1 (SER 88) 5 38 15 2 1 (CYS 56) 6 38 12 3 3 (CYS 56, SER 88, MET 98) 7 37 12 7 0 8 38 9 6 3 (ALA 39, SER 88, SER 100) 9 37 14 3 2 (ALA 39, TYR 87) 10 39 11 6 0 11 37 12 6 1 (ASN 38) 12 39 12 3 2 (SER 88, MET 98) 13 39 7 5 5 (ALA 39, GLU- 40, PHE 41, GLU- 85, SER 88) 14 39 10 4 3 (ASN 38, ALA 39, TYR 87) 15 35 14 3 4 (GLU- 40, TYR 87, SER 88, MET 98) 16 38 13 3 2 (TYR 87, SER 88) 17 39 10 6 1 (MET 98) 18 38 12 4 2 (GLU- 40, TYR 87) 19 37 11 8 0 20 39 11 5 1 (SER 83) all 67% 21% 9% 3% *** ERROR: Cannot open input plot file "ramachandran.grf". *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 11, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 20, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 12, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 18, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 21, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 13, MPI_COMM_WORLD) Rank (7, MPI_COMM_WORLD): Call stack within LAM: Rank (7, MPI_COMM_WORLD): - MPI_Recv() Rank (7, MPI_COMM_WORLD): - MPI_Bcast() Rank (7, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD) Rank (10, MPI_COMM_WORLD): Call stack within LAM: Rank (10, MPI_COMM_WORLD): - MPI_Recv() Rank (10, MPI_COMM_WORLD): - MPI_Bcast() Rank (10, MPI_COMM_WORLD): - main() Rank (11, MPI_COMM_WORLD): Call stack within LAM: Rank (11, MPI_COMM_WORLD): - MPI_Recv() Rank (11, MPI_COMM_WORLD): - MPI_Bcast() Rank (11, MPI_COMM_WORLD): - main() MPI_Recv: process in local group is dead (rank 15, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 23, MPI_COMM_WORLD) Rank (12, MPI_COMM_WORLD): Call stack within LAM: Rank (12, MPI_COMM_WORLD): - MPI_Recv() Rank (12, MPI_COMM_WORLD): - MPI_Bcast() Rank (12, MPI_COMM_WORLD): - main() Rank (13, MPI_COMM_WORLD): Call stack within LAM: Rank (13, MPI_COMM_WORLD): - MPI_Recv() Rank (13, MPI_COMM_WORLD): - MPI_Bcast() Rank (13, MPI_COMM_WORLD): - main() Rank (15, MPI_COMM_WORLD): Call stack within LAM: Rank (15, MPI_COMM_WORLD): - MPI_Recv() Rank (15, MPI_COMM_WORLD): - MPI_Bcast() Rank (15, MPI_COMM_WORLD): - main() Rank (18, MPI_COMM_WORLD): Call stack within LAM: Rank (18, MPI_COMM_WORLD): - MPI_Recv() Rank (18, MPI_COMM_WORLD): - MPI_Bcast() Rank (18, MPI_COMM_WORLD): - main() Rank (20, MPI_COMM_WORLD): Call stack within LAM: Rank (20, MPI_COMM_WORLD): - MPI_Recv() Rank (20, MPI_COMM_WORLD): - MPI_Bcast() Rank (20, MPI_COMM_WORLD): - main() Rank (21, MPI_COMM_WORLD): Call stack within LAM: Rank (21, MPI_COMM_WORLD): - MPI_Recv() Rank (21, MPI_COMM_WORLD): - MPI_Bcast() Rank (21, MPI_COMM_WORLD): - main() Rank (23, MPI_COMM_WORLD): Call stack within LAM: Rank (23, MPI_COMM_WORLD): - MPI_Recv() Rank (23, MPI_COMM_WORLD): - MPI_Bcast() Rank (23, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 07-Jan-2005 19:28:31