17-Feb-2004 17:02:03 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> - celeg: 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. - celeg: read seq ./celeg.seq Sequence file "./celeg.seq" read, 90 residues. - celeg: peakcheck peaks=c13no,n15no,c13noar prot=celeg ------------------------------------------------------------ Peak list : c13no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 179 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 190 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 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 367 not found in chemical shift list. *** WARNING: Assignment of peak 780 not found in chemical shift list. *** WARNING: Assignment of peak 781 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 844 not found in chemical shift list. *** WARNING: Assignment of peak 845 not found in chemical shift list. *** WARNING: Assignment of peak 846 not found in chemical shift list. *** WARNING: Assignment of peak 847 not found in chemical shift list. *** WARNING: Assignment of peak 848 not found in chemical shift list. *** WARNING: Assignment of peak 849 not found in chemical shift list. *** WARNING: Assignment of peak 850 not found in chemical shift list. *** WARNING: Assignment of peak 851 not found in chemical shift list. *** WARNING: Assignment of peak 852 not found in chemical shift list. *** WARNING: Assignment of peak 853 not found in chemical shift list. *** WARNING: Assignment of peak 854 not found in chemical shift list. *** WARNING: Assignment of peak 855 not found in chemical shift list. *** WARNING: Assignment of peak 856 not found in chemical shift list. *** WARNING: Assignment of peak 857 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 859 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 962 not found in chemical shift list. *** WARNING: Assignment of peak 963 not found in chemical shift list. *** WARNING: Assignment of peak 964 not found in chemical shift list. *** WARNING: Assignment of peak 966 not found in chemical shift list. *** WARNING: Assignment of peak 970 not found in chemical shift list. *** WARNING: Assignment of peak 971 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 1030 not found in chemical shift list. *** WARNING: Assignment of peak 1031 not found in chemical shift list. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Assignment of peak 1033 not found in chemical shift list. *** WARNING: Assignment of peak 1034 not found in chemical shift list. *** WARNING: Assignment of peak 1035 not found in chemical shift list. *** WARNING: Assignment of peak 1042 not found in chemical shift list. *** WARNING: Assignment of peak 1161 not found in chemical shift list. *** WARNING: Assignment of peak 1406 not found in chemical shift list. *** WARNING: Assignment of peak 1472 not found in chemical shift list. *** WARNING: Assignment of peak 1852 not found in chemical shift list. *** WARNING: Assignment of peak 1863 not found in chemical shift list. *** WARNING: Assignment of peak 2701 not found in chemical shift list. *** WARNING: Assignment of peak 2702 not found in chemical shift list. *** WARNING: Assignment of peak 2705 not found in chemical shift list. *** WARNING: Assignment of peak 2706 not found in chemical shift list. *** WARNING: Assignment of peak 2707 not found in chemical shift list. *** WARNING: Assignment of peak 2708 not found in chemical shift list. *** WARNING: Assignment of peak 2709 not found in chemical shift list. *** WARNING: Assignment of peak 2710 not found in chemical shift list. *** WARNING: Assignment of peak 2711 not found in chemical shift list. *** WARNING: Assignment of peak 2712 not found in chemical shift list. *** WARNING: Assignment of peak 2713 not found in chemical shift list. *** WARNING: Assignment of peak 2714 not found in chemical shift list. *** WARNING: Assignment of peak 2719 not found in chemical shift list. *** WARNING: Assignment of peak 2723 not found in chemical shift list. *** WARNING: Assignment of peak 2724 not found in chemical shift list. *** WARNING: Assignment of peak 2725 not found in chemical shift list. *** WARNING: Assignment of peak 2726 not found in chemical shift list. *** WARNING: Assignment of peak 2728 not found in chemical shift list. *** WARNING: Assignment of peak 2731 not found in chemical shift list. *** WARNING: Assignment of peak 2732 not found in chemical shift list. *** WARNING: Assignment of peak 2734 not found in chemical shift list. *** WARNING: Assignment of peak 2735 not found in chemical shift list. *** WARNING: Assignment of peak 2736 not found in chemical shift list. *** WARNING: Assignment of peak 2737 not found in chemical shift list. *** WARNING: Assignment of peak 2738 not found in chemical shift list. *** WARNING: Assignment of peak 2739 not found in chemical shift list. *** WARNING: Assignment of peak 2741 not found in chemical shift list. *** WARNING: Assignment of peak 2742 not found in chemical shift list. *** WARNING: Assignment of peak 2743 not found in chemical shift list. *** WARNING: Assignment of peak 2744 not found in chemical shift list. *** WARNING: Assignment of peak 2745 not found in chemical shift list. *** WARNING: Assignment of peak 2747 not found in chemical shift list. *** WARNING: Assignment of peak 2748 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2752 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2755 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Assignment of peak 2793 not found in chemical shift list. *** WARNING: Assignment of peak 2794 not found in chemical shift list. *** WARNING: Assignment of peak 2795 not found in chemical shift list. *** WARNING: Assignment of peak 2796 not found in chemical shift list. *** WARNING: Assignment of peak 3118 not found in chemical shift list. Peak list "c13no.peaks" read, 2773 peaks, 2402 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 N GLY 25 131.974 99.100 120.100 CG LYS+ 32 26.711 20.900 26.440 HA ASP- 52 2.993 3.090 6.160 QD1 LEU 71 1.756 -1.030 1.310 HN ARG+ 74 4.918 6.520 9.980 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.018 0.037 6 HB3 TYR 22 2.265 2.261 0.043 13 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 10 HN LYS+ 33 7.672 7.681 0.032 9 QG1 VAL 43 1.002 1.002 0.043 19 HN ARG+ 47 9.062 9.062 0.031 12 HN LEU 50 8.353 8.374 0.033 12 QD PHE 51 6.721 6.706 0.038 7 HB2 ASP- 52 2.694 2.693 0.284 10 HB3 LYS+ 58 1.447 1.445 0.069 14 11 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 1737 1 0.032 HN LYS+ 33 1814 1 -0.033 QG1 VAL 43 2057 1 0.031 HN ARG+ 47 2115 1 0.033 HN LEU 50 2137 1 0.284 HB2 ASP- 52 2251 1 0.282 HB2 ASP- 52 2361 1 -0.050 HB3 SER 27 2674 1 -0.069 HB3 LYS+ 58 2675 1 -0.067 HB3 LYS+ 58 2789 1 -0.043 HB3 TYR 22 2824 1 -0.043 QG1 VAL 43 2826 1 0.032 HN LYS+ 33 2975 1 0.408 HB3 PRO 23 3051 1 -0.037 HA GLU- 8 3052 1 -0.030 HA GLU- 8 3123 1 -0.038 QD PHE 51 16 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks n15no *** 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 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 339 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 422 not found in chemical shift list. *** WARNING: Assignment of peak 424 not found in chemical shift list. *** WARNING: Assignment of peak 425 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 442 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 468 not found in chemical shift list. *** WARNING: Assignment of peak 509 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 516 not found in chemical shift list. *** WARNING: Assignment of peak 520 not found in chemical shift list. *** WARNING: Assignment of peak 526 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 529 not found in chemical shift list. *** WARNING: Assignment of peak 531 not found in chemical shift list. *** WARNING: Assignment of peak 532 not found in chemical shift list. *** WARNING: Assignment of peak 533 not found in chemical shift list. *** WARNING: Assignment of peak 535 not found in chemical shift list. *** WARNING: Assignment of peak 586 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 886 not found in chemical shift list. *** WARNING: Assignment of peak 887 not found in chemical shift list. *** WARNING: Assignment of peak 888 not found in chemical shift list. *** WARNING: Assignment of peak 931 not found in chemical shift list. *** WARNING: Assignment of peak 933 not found in chemical shift list. *** WARNING: Assignment of peak 935 not found in chemical shift list. *** WARNING: Assignment of peak 936 not found in chemical shift list. *** WARNING: Assignment of peak 937 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 996 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1050 not found in chemical shift list. *** WARNING: Assignment of peak 1051 not found in chemical shift list. *** WARNING: Assignment of peak 1053 not found in chemical shift list. *** WARNING: Assignment of peak 1054 not found in chemical shift list. *** WARNING: Assignment of peak 1055 not found in chemical shift list. *** WARNING: Assignment of peak 1058 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1395 not found in chemical shift list. *** WARNING: Assignment of peak 1407 not found in chemical shift list. *** WARNING: Assignment of peak 1408 not found in chemical shift list. *** WARNING: Assignment of peak 1409 not found in chemical shift list. *** WARNING: Assignment of peak 1410 not found in chemical shift list. *** WARNING: Assignment of peak 1481 not found in chemical shift list. *** WARNING: Assignment of peak 1482 not found in chemical shift list. *** WARNING: Assignment of peak 1483 not found in chemical shift list. *** WARNING: Assignment of peak 1487 not found in chemical shift list. *** WARNING: Assignment of peak 1488 not found in chemical shift list. *** WARNING: Assignment of peak 1490 not found in chemical shift list. *** WARNING: Assignment of peak 1491 not found in chemical shift list. *** WARNING: Assignment of peak 1493 not found in chemical shift list. *** WARNING: Assignment of peak 1494 not found in chemical shift list. *** WARNING: Assignment of peak 1495 not found in chemical shift list. *** WARNING: Assignment of peak 1496 not found in chemical shift list. *** WARNING: Assignment of peak 1497 not found in chemical shift list. *** WARNING: Assignment of peak 1498 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1511 not found in chemical shift list. *** WARNING: Assignment of peak 1515 not found in chemical shift list. *** WARNING: Assignment of peak 1674 not found in chemical shift list. *** WARNING: Assignment of peak 1675 not found in chemical shift list. *** WARNING: Assignment of peak 1677 not found in chemical shift list. *** WARNING: Assignment of peak 1678 not found in chemical shift list. *** WARNING: Assignment of peak 1680 not found in chemical shift list. *** WARNING: Assignment of peak 1681 not found in chemical shift list. *** WARNING: Assignment of peak 1684 not found in chemical shift list. *** WARNING: Assignment of peak 1685 not found in chemical shift list. *** WARNING: Assignment of peak 1686 not found in chemical shift list. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Assignment of peak 1901 not found in chemical shift list. *** WARNING: Assignment of peak 1902 not found in chemical shift list. *** WARNING: Assignment of peak 1905 not found in chemical shift list. *** WARNING: Assignment of peak 1907 not found in chemical shift list. *** WARNING: Assignment of peak 1908 not found in chemical shift list. *** WARNING: Assignment of peak 1909 not found in chemical shift list. *** WARNING: Assignment of peak 1910 not found in chemical shift list. *** WARNING: Assignment of peak 1913 not found in chemical shift list. *** WARNING: Assignment of peak 1914 not found in chemical shift list. *** WARNING: Assignment of peak 1915 not found in chemical shift list. *** WARNING: Assignment of peak 1916 not found in chemical shift list. *** WARNING: Assignment of peak 1917 not found in chemical shift list. *** WARNING: Assignment of peak 1918 not found in chemical shift list. *** WARNING: Assignment of peak 1919 not found in chemical shift list. *** WARNING: Assignment of peak 1920 not found in chemical shift list. *** WARNING: Assignment of peak 1921 not found in chemical shift list. *** WARNING: Assignment of peak 1924 not found in chemical shift list. *** WARNING: Assignment of peak 1925 not found in chemical shift list. *** WARNING: Assignment of peak 1926 not found in chemical shift list. *** WARNING: Assignment of peak 1927 not found in chemical shift list. *** WARNING: Assignment of peak 1928 not found in chemical shift list. *** WARNING: Assignment of peak 1930 not found in chemical shift list. *** WARNING: Assignment of peak 1931 not found in chemical shift list. *** WARNING: Assignment of peak 1932 not found in chemical shift list. *** WARNING: Assignment of peak 1937 not found in chemical shift list. *** WARNING: Assignment of peak 2006 not found in chemical shift list. Peak list "n15no.peaks" read, 1684 peaks, 1170 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 1.016 0.417 6 HA ASN 12 4.832 4.812 0.030 5 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 GLN 56 2.062 2.063 0.034 3 HB3 LYS+ 58 1.447 1.394 0.126 5 QG1 VAL 82 0.696 0.682 0.041 10 7 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 23 1 -0.348 QG2 THR 10 108 1 0.034 HB2 GLN 56 193 1 -0.032 HG2 GLU- 19 927 1 -0.127 QG2 THR 10 1037 1 -0.041 QG1 VAL 82 1236 1 -0.030 HA ASN 12 1347 1 -0.126 HB3 LYS+ 58 1794 1 -0.053 HB3 LYS+ 58 1813 1 -0.079 HB3 LYS+ 58 1882 1 0.417 QG2 THR 10 1883 1 0.256 QG2 THR 10 2003 1 -0.030 HA GLU- 8 12 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "c13noar.peaks" read, 234 peaks, 161 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.066 0.050 1 HD3 PRO 23 3.921 3.951 0.030 1 HB3 LEU 50 1.057 1.836 0.779 1 HA PHE 51 5.140 5.168 0.031 2 HB3 LYS+ 58 1.447 1.291 0.156 1 QD1 LEU 68 0.855 0.885 0.041 2 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 104 1 0.041 QD1 LEU 68 123 1 0.030 HD3 PRO 23 150 1 0.031 HA PHE 51 169 1 -0.156 HB3 LYS+ 58 206 1 0.050 QG2 THR 10 252 1 0.779 HB3 LEU 50 6 deviations larger than tolerance. - celeg: read prot ./celeg.prot Chemical shift list "./celeg.prot" read, 936 chemical shifts. - celeg: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 15 not found in chemical shift list. *** WARNING: Assignment of peak 17 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 19 not found in chemical shift list. *** WARNING: Assignment of peak 160 not found in chemical shift list. *** WARNING: Assignment of peak 161 not found in chemical shift list. *** WARNING: Assignment of peak 162 not found in chemical shift list. *** WARNING: Assignment of peak 163 not found in chemical shift list. *** WARNING: Assignment of peak 175 not found in chemical shift list. *** WARNING: Assignment of peak 177 not found in chemical shift list. *** WARNING: Assignment of peak 178 not found in chemical shift list. *** WARNING: Assignment of peak 179 not found in chemical shift list. *** WARNING: Assignment of peak 180 not found in chemical shift list. *** WARNING: Assignment of peak 189 not found in chemical shift list. *** WARNING: Assignment of peak 190 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. *** WARNING: Assignment of peak 250 not found in chemical shift list. *** WARNING: Assignment of peak 251 not found in chemical shift list. *** WARNING: Assignment of peak 252 not found in chemical shift list. *** WARNING: Assignment of peak 359 not found in chemical shift list. *** WARNING: Assignment of peak 360 not found in chemical shift list. *** WARNING: Assignment of peak 361 not found in chemical shift list. *** WARNING: Assignment of peak 363 not found in chemical shift list. *** WARNING: Assignment of peak 364 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 367 not found in chemical shift list. *** WARNING: Assignment of peak 780 not found in chemical shift list. *** WARNING: Assignment of peak 781 not found in chemical shift list. *** WARNING: Assignment of peak 783 not found in chemical shift list. *** WARNING: Assignment of peak 844 not found in chemical shift list. *** WARNING: Assignment of peak 845 not found in chemical shift list. *** WARNING: Assignment of peak 846 not found in chemical shift list. *** WARNING: Assignment of peak 847 not found in chemical shift list. *** WARNING: Assignment of peak 848 not found in chemical shift list. *** WARNING: Assignment of peak 849 not found in chemical shift list. *** WARNING: Assignment of peak 850 not found in chemical shift list. *** WARNING: Assignment of peak 851 not found in chemical shift list. *** WARNING: Assignment of peak 852 not found in chemical shift list. *** WARNING: Assignment of peak 853 not found in chemical shift list. *** WARNING: Assignment of peak 854 not found in chemical shift list. *** WARNING: Assignment of peak 855 not found in chemical shift list. *** WARNING: Assignment of peak 856 not found in chemical shift list. *** WARNING: Assignment of peak 857 not found in chemical shift list. *** WARNING: Assignment of peak 858 not found in chemical shift list. *** WARNING: Assignment of peak 859 not found in chemical shift list. *** WARNING: Assignment of peak 860 not found in chemical shift list. *** WARNING: Assignment of peak 861 not found in chemical shift list. *** WARNING: Assignment of peak 962 not found in chemical shift list. *** WARNING: Assignment of peak 963 not found in chemical shift list. *** WARNING: Assignment of peak 964 not found in chemical shift list. *** WARNING: Assignment of peak 966 not found in chemical shift list. *** WARNING: Assignment of peak 970 not found in chemical shift list. *** WARNING: Assignment of peak 971 not found in chemical shift list. *** WARNING: Assignment of peak 972 not found in chemical shift list. *** WARNING: Assignment of peak 976 not found in chemical shift list. *** WARNING: Assignment of peak 1030 not found in chemical shift list. *** WARNING: Assignment of peak 1031 not found in chemical shift list. *** WARNING: Assignment of peak 1032 not found in chemical shift list. *** WARNING: Assignment of peak 1033 not found in chemical shift list. *** WARNING: Assignment of peak 1034 not found in chemical shift list. *** WARNING: Assignment of peak 1035 not found in chemical shift list. *** WARNING: Assignment of peak 1042 not found in chemical shift list. *** WARNING: Assignment of peak 1161 not found in chemical shift list. *** WARNING: Assignment of peak 1406 not found in chemical shift list. *** WARNING: Assignment of peak 1472 not found in chemical shift list. *** WARNING: Assignment of peak 1852 not found in chemical shift list. *** WARNING: Assignment of peak 1863 not found in chemical shift list. *** WARNING: Assignment of peak 2701 not found in chemical shift list. *** WARNING: Assignment of peak 2702 not found in chemical shift list. *** WARNING: Assignment of peak 2705 not found in chemical shift list. *** WARNING: Assignment of peak 2706 not found in chemical shift list. *** WARNING: Assignment of peak 2707 not found in chemical shift list. *** WARNING: Assignment of peak 2708 not found in chemical shift list. *** WARNING: Assignment of peak 2709 not found in chemical shift list. *** WARNING: Assignment of peak 2710 not found in chemical shift list. *** WARNING: Assignment of peak 2711 not found in chemical shift list. *** WARNING: Assignment of peak 2712 not found in chemical shift list. *** WARNING: Assignment of peak 2713 not found in chemical shift list. *** WARNING: Assignment of peak 2714 not found in chemical shift list. *** WARNING: Assignment of peak 2723 not found in chemical shift list. *** WARNING: Assignment of peak 2724 not found in chemical shift list. *** WARNING: Assignment of peak 2725 not found in chemical shift list. *** WARNING: Assignment of peak 2726 not found in chemical shift list. *** WARNING: Assignment of peak 2728 not found in chemical shift list. *** WARNING: Assignment of peak 2731 not found in chemical shift list. *** WARNING: Assignment of peak 2732 not found in chemical shift list. *** WARNING: Assignment of peak 2734 not found in chemical shift list. *** WARNING: Assignment of peak 2735 not found in chemical shift list. *** WARNING: Assignment of peak 2736 not found in chemical shift list. *** WARNING: Assignment of peak 2737 not found in chemical shift list. *** WARNING: Assignment of peak 2738 not found in chemical shift list. *** WARNING: Assignment of peak 2739 not found in chemical shift list. *** WARNING: Assignment of peak 2741 not found in chemical shift list. *** WARNING: Assignment of peak 2742 not found in chemical shift list. *** WARNING: Assignment of peak 2743 not found in chemical shift list. *** WARNING: Assignment of peak 2744 not found in chemical shift list. *** WARNING: Assignment of peak 2745 not found in chemical shift list. *** WARNING: Assignment of peak 2747 not found in chemical shift list. *** WARNING: Assignment of peak 2748 not found in chemical shift list. *** WARNING: Assignment of peak 2751 not found in chemical shift list. *** WARNING: Assignment of peak 2752 not found in chemical shift list. *** WARNING: Assignment of peak 2753 not found in chemical shift list. *** WARNING: Assignment of peak 2754 not found in chemical shift list. *** WARNING: Assignment of peak 2755 not found in chemical shift list. *** WARNING: Assignment of peak 2756 not found in chemical shift list. *** WARNING: Assignment of peak 2757 not found in chemical shift list. *** WARNING: Assignment of peak 2793 not found in chemical shift list. *** WARNING: Assignment of peak 2794 not found in chemical shift list. *** WARNING: Assignment of peak 2795 not found in chemical shift list. *** WARNING: Assignment of peak 2796 not found in chemical shift list. *** WARNING: Assignment of peak 3118 not found in chemical shift list. Peak list "./c13no.peaks" read, 2402 peaks, 2402 assignments. - celeg: peaks set volume=abs(volume) Volume of 2402 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.018 0.037 6 HB3 TYR 22 2.265 2.261 0.043 12 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 10 HN LYS+ 33 7.672 7.681 0.032 9 QG1 VAL 43 1.002 1.002 0.043 17 HN ARG+ 47 9.062 9.062 0.031 12 HN LEU 50 8.353 8.374 0.033 12 QD PHE 51 6.721 6.706 0.038 7 HB2 ASP- 52 2.694 2.693 0.284 10 HB3 LYS+ 58 1.447 1.445 0.069 14 11 shifts with spread larger than tolerance. - celeg: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 732 of 2402 peaks, 732 of 2402 assignments selected. Calibration function: 6.00E+06 * 1/d**6 643 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 974 of 2402 peaks, 974 of 2402 assignments selected. 974 of 2402 peaks, 974 of 2402 assignments selected. Calibration function: 1.04E+06 * 1/d**4 771 upper limits added, 30 at lower, 222 at upper limit, average 4.83 A. Calibration class: methyl 696 of 2402 peaks, 696 of 2402 assignments selected. Calibration function: 3.47E+05 * 1/d**4 647 upper limits added, 8 at lower, 74 at upper limit, average 5.24 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2061 upper limits, 2061 assignments. - celeg: distance delete 2061 distance constraints deleted. - celeg: read peaks ./n15no.peaks assigned integrated *** 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 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 339 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 422 not found in chemical shift list. *** WARNING: Assignment of peak 424 not found in chemical shift list. *** WARNING: Assignment of peak 425 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 442 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 468 not found in chemical shift list. *** WARNING: Assignment of peak 509 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 516 not found in chemical shift list. *** WARNING: Assignment of peak 520 not found in chemical shift list. *** WARNING: Assignment of peak 526 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 529 not found in chemical shift list. *** WARNING: Assignment of peak 531 not found in chemical shift list. *** WARNING: Assignment of peak 532 not found in chemical shift list. *** WARNING: Assignment of peak 533 not found in chemical shift list. *** WARNING: Assignment of peak 535 not found in chemical shift list. *** WARNING: Assignment of peak 586 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 886 not found in chemical shift list. *** WARNING: Assignment of peak 887 not found in chemical shift list. *** WARNING: Assignment of peak 888 not found in chemical shift list. *** WARNING: Assignment of peak 931 not found in chemical shift list. *** WARNING: Assignment of peak 933 not found in chemical shift list. *** WARNING: Assignment of peak 935 not found in chemical shift list. *** WARNING: Assignment of peak 936 not found in chemical shift list. *** WARNING: Assignment of peak 937 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 996 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1050 not found in chemical shift list. *** WARNING: Assignment of peak 1051 not found in chemical shift list. *** WARNING: Assignment of peak 1053 not found in chemical shift list. *** WARNING: Assignment of peak 1054 not found in chemical shift list. *** WARNING: Assignment of peak 1055 not found in chemical shift list. *** WARNING: Assignment of peak 1058 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1395 not found in chemical shift list. *** WARNING: Assignment of peak 1407 not found in chemical shift list. *** WARNING: Assignment of peak 1408 not found in chemical shift list. *** WARNING: Assignment of peak 1409 not found in chemical shift list. *** WARNING: Assignment of peak 1410 not found in chemical shift list. *** WARNING: Assignment of peak 1481 not found in chemical shift list. *** WARNING: Assignment of peak 1482 not found in chemical shift list. *** WARNING: Assignment of peak 1483 not found in chemical shift list. *** WARNING: Assignment of peak 1487 not found in chemical shift list. *** WARNING: Assignment of peak 1488 not found in chemical shift list. *** WARNING: Assignment of peak 1490 not found in chemical shift list. *** WARNING: Assignment of peak 1491 not found in chemical shift list. *** WARNING: Assignment of peak 1493 not found in chemical shift list. *** WARNING: Assignment of peak 1494 not found in chemical shift list. *** WARNING: Assignment of peak 1495 not found in chemical shift list. *** WARNING: Assignment of peak 1496 not found in chemical shift list. *** WARNING: Assignment of peak 1497 not found in chemical shift list. *** WARNING: Assignment of peak 1498 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1511 not found in chemical shift list. *** WARNING: Assignment of peak 1515 not found in chemical shift list. *** WARNING: Assignment of peak 1674 not found in chemical shift list. *** WARNING: Assignment of peak 1675 not found in chemical shift list. *** WARNING: Assignment of peak 1677 not found in chemical shift list. *** WARNING: Assignment of peak 1678 not found in chemical shift list. *** WARNING: Assignment of peak 1680 not found in chemical shift list. *** WARNING: Assignment of peak 1681 not found in chemical shift list. *** WARNING: Assignment of peak 1684 not found in chemical shift list. *** WARNING: Assignment of peak 1685 not found in chemical shift list. *** WARNING: Assignment of peak 1686 not found in chemical shift list. *** WARNING: Assignment of peak 1900 not found in chemical shift list. *** WARNING: Assignment of peak 1901 not found in chemical shift list. *** WARNING: Assignment of peak 1902 not found in chemical shift list. *** WARNING: Assignment of peak 1905 not found in chemical shift list. *** WARNING: Assignment of peak 1907 not found in chemical shift list. *** WARNING: Assignment of peak 1908 not found in chemical shift list. *** WARNING: Assignment of peak 1909 not found in chemical shift list. *** WARNING: Assignment of peak 1910 not found in chemical shift list. *** WARNING: Assignment of peak 1913 not found in chemical shift list. *** WARNING: Assignment of peak 1914 not found in chemical shift list. *** WARNING: Assignment of peak 1915 not found in chemical shift list. *** WARNING: Assignment of peak 1916 not found in chemical shift list. *** WARNING: Assignment of peak 1917 not found in chemical shift list. *** WARNING: Assignment of peak 1918 not found in chemical shift list. *** WARNING: Assignment of peak 1919 not found in chemical shift list. *** WARNING: Assignment of peak 1920 not found in chemical shift list. *** WARNING: Assignment of peak 1921 not found in chemical shift list. *** WARNING: Assignment of peak 1924 not found in chemical shift list. *** WARNING: Assignment of peak 1925 not found in chemical shift list. *** WARNING: Assignment of peak 1926 not found in chemical shift list. *** WARNING: Assignment of peak 1927 not found in chemical shift list. *** WARNING: Assignment of peak 1928 not found in chemical shift list. *** WARNING: Assignment of peak 1930 not found in chemical shift list. *** WARNING: Assignment of peak 1931 not found in chemical shift list. *** WARNING: Assignment of peak 1932 not found in chemical shift list. *** WARNING: Assignment of peak 1937 not found in chemical shift list. *** WARNING: Assignment of peak 2006 not found in chemical shift list. Peak list "./n15no.peaks" read, 1170 peaks, 1170 assignments. - celeg: peaks set volume=abs(volume) Volume of 1170 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 1.016 0.417 6 HA ASN 12 4.832 4.812 0.030 5 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 GLN 56 2.062 2.063 0.034 3 HB3 LYS+ 58 1.447 1.394 0.126 5 QG1 VAL 82 0.696 0.682 0.041 10 7 shifts with spread larger than tolerance. - celeg: caliba bb=1.2E+07 dmax=5.5 Calibration class: backbone 709 of 1170 peaks, 709 of 1170 assignments selected. Calibration function: 1.20E+07 * 1/d**6 624 upper limits added, 0 at lower, 2 at upper limit, average 3.71 A. Calibration class: side-chain 294 of 1170 peaks, 294 of 1170 assignments selected. 294 of 1170 peaks, 294 of 1170 assignments selected. Calibration function: 2.08E+06 * 1/d**4 282 upper limits added, 5 at lower, 166 at upper limit, average 5.47 A. Calibration class: methyl 167 of 1170 peaks, 167 of 1170 assignments selected. Calibration function: 6.94E+05 * 1/d**4 167 upper limits added, 0 at lower, 55 at upper limit, average 5.78 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1073 upper limits, 1073 assignments. - celeg: distance delete 1073 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 1.016 0.417 6 HA ASN 12 4.832 4.812 0.030 5 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 GLN 56 2.062 2.063 0.034 3 HB3 LYS+ 58 1.447 1.394 0.126 5 QG1 VAL 82 0.696 0.682 0.041 10 7 shifts with spread larger than tolerance. - celeg: read peaks ./c13noar.peaks assigned integrated *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "./c13noar.peaks" read, 161 peaks, 161 assignments. - celeg: peaks set volume=abs(volume) Volume of 161 peaks set. - celeg: caliba bb=4.0E+06 dmax=5.5 Calibration class: backbone 1 of 161 peaks, 1 of 161 assignments selected. Calibration function: 4.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 139 of 161 peaks, 139 of 161 assignments selected. 139 of 161 peaks, 139 of 161 assignments selected. Calibration function: 6.94E+05 * 1/d**4 127 upper limits added, 0 at lower, 35 at upper limit, average 6.85 A. Calibration class: methyl 21 of 161 peaks, 21 of 161 assignments selected. Calibration function: 2.31E+05 * 1/d**4 21 upper limits added, 0 at lower, 5 at upper limit, average 7.38 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 148 upper limits, 148 assignments. - celeg: distance delete 148 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2061 upper limits, 2061 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1073 upper limits, 1073 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 148 upper limits, 148 assignments. - celeg: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA PHE 16 - HB2 PRO 17 4.42 4.97 6.57 Number of modified constraints: 1784 - celeg: distance check Distance constraint Score Upper HA VAL 4 - HA PRO 23 21.50 Upper HA VAL 4 - HN ALA 24 19.75 Upper HA THR 11 - HN ALA 81 11.75 Upper HA ASP- 6 - HA LYS+ 21 14.25 Upper HN TYR 5 - HA ALA 24 14.50 Upper HA GLU- 36 - HN THR 41 9.00 Upper HA GLU- 36 - HN GLY 40 7.00 Upper HA PHE 51 - HA LEU 57 23.50 Upper HA SER 27 - HA2 GLY 64 15.25 Upper HA SER 27 - HA1 GLY 64 15.25 Upper HN ASN 29 - HA1 GLY 64 21.75 Upper HA TYR 5 - HA ASP- 75 10.75 Upper HN THR 10 - HA HIS+ 80 7.00 Upper HN ARG+ 47 - HA ALA 81 10.50 Upper HA ASP- 52 - HA TYR 77 11.25 Upper HA ILE 48 - HA ALA 81 14.00 Upper HB3 LEU 68 - HB VAL 73 8.75 Upper HB2 LEU 68 - HB VAL 73 8.75 Upper HG LEU 68 - HB VAL 73 8.75 Upper HA ALA 24 - HB2 LEU 68 15.25 Upper HA ALA 24 - HB3 LEU 68 15.25 Upper HA2 GLY 25 - HB2 SER 67 12.50 Upper HA2 GLY 25 - HB3 SER 67 12.50 Upper HA1 GLY 25 - HB3 SER 67 12.50 Upper HB VAL 4 - QG LYS+ 21 14.00 Upper HB VAL 4 - QD LYS+ 21 14.00 Upper HB ILE 9 - QG MET 18 9.50 Upper HB ILE 9 - HN MET 18 9.50 Upper HG12 ILE 9 - QE TYR 22 3.00 Upper HG13 ILE 9 - QE TYR 22 3.00 Upper HN ILE 9 - QB MET 18 9.50 Upper HA ASP- 6 - HB2 LYS+ 21 14.25 Upper HA ASP- 6 - HB3 LYS+ 21 14.25 Upper HA ASP- 6 - QG LYS+ 21 14.25 Upper HA ASP- 6 - QD LYS+ 21 14.25 Upper HN LEU 7 - QG LYS+ 21 15.75 Upper HA1 GLY 25 - HB2 SER 67 12.50 Upper HG2 MET 26 - HN LEU 31 3.25 Upper HG3 MET 26 - HN LEU 31 3.25 Upper QE TYR 22 - HG3 LYS+ 34 9.50 Upper QE TYR 22 - HG2 LYS+ 34 9.50 Upper QE TYR 22 - HB2 LYS+ 34 9.50 Upper HG2 GLU- 36 - HA THR 42 16.25 Upper HG3 GLU- 36 - HA THR 42 16.25 Upper HB2 GLU- 36 - HA THR 42 16.25 Upper HB2 SER 45 - HN THR 85 15.00 Upper HB3 SER 45 - HN THR 85 15.00 Upper HG2 MET 46 - HN VAL 82 9.00 Upper HE2 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB2 MET 46 5.00 Upper HB ILE 48 - HN LEU 61 6.00 Upper HB2 GLN 49 - HB2 HIS+ 80 18.50 Upper HB3 GLN 49 - HB2 HIS+ 80 18.50 Upper HB3 GLN 49 - HD2 HIS+ 80 18.50 Upper HG LEU 50 - HN ARG+ 78 11.50 Upper HG LEU 50 - HA TYR 77 9.75 Upper HG LEU 50 - QB TYR 77 9.75 Upper HG LEU 50 - HA VAL 73 3.50 Upper HB3 PHE 51 - QB ARG+ 78 15.50 Upper HE3 LYS+ 58 - QE TYR 77 6.00 Upper HE2 LYS+ 58 - QE TYR 77 6.00 Upper QD LYS+ 58 - QE TYR 77 6.00 Upper HN ASP- 52 - QD LYS+ 58 13.00 Upper HA PHE 51 - HG3 LYS+ 58 21.00 Upper HG3 LYS+ 58 - QE TYR 77 6.00 Upper HA PHE 51 - HG2 LYS+ 58 21.00 Upper HG2 LYS+ 58 - QE TYR 77 6.00 Upper HN ILE 48 - HG3 GLU- 60 4.00 Upper HN ILE 48 - HG2 GLU- 60 4.00 Upper QB ASN 29 - HA2 GLY 64 21.75 Upper HB2 LEU 28 - HA2 GLY 64 25.75 Upper HB3 LEU 28 - HA2 GLY 64 25.75 Upper QB ASN 29 - HA1 GLY 64 21.75 Upper HB2 LEU 28 - HA1 GLY 64 25.75 Upper HB3 LEU 28 - HA1 GLY 64 25.75 Upper HB2 SER 27 - HA2 GLY 64 15.25 Upper HB2 SER 27 - HA1 GLY 64 15.25 Upper HD21 ASN 29 - HA ALA 65 15.50 Upper HN LYS+ 66 - HG LEU 71 11.00 Upper HA SER 67 - HG LEU 71 15.50 Upper HA VAL 73 - QD TYR 77 9.50 Upper QD TYR 5 - HA ARG+ 74 8.75 Upper QD TYR 5 - HA ASP- 75 10.75 Upper HB3 ASP- 6 - HA1 GLY 76 12.00 Upper HB3 ASP- 6 - HA2 GLY 76 12.00 Upper HB2 GLN 49 - HB3 HIS+ 80 18.50 Upper HB2 LEU 50 - HB3 LYS+ 58 17.75 Upper HB3 LEU 50 - HB3 LYS+ 58 17.75 Upper HA ASP- 52 - QD TYR 77 11.25 Upper HA ASP- 52 - QE TYR 77 11.25 Upper HB3 ASP- 52 - QE TYR 77 11.25 Upper HG LEU 50 - HA ILE 79 13.75 Upper HB2 ASP- 63 - HG LEU 71 7.50 Upper HB3 ASP- 63 - HG LEU 71 7.50 Upper HG LEU 28 - HA LEU 61 10.00 Upper HB2 LEU 50 - QD TYR 77 9.75 Upper HN LEU 28 - HG LEU 71 3.00 Upper HB3 GLN 49 - HB3 HIS+ 80 18.50 Upper HB3 GLU- 36 - HA THR 42 16.25 Upper HB2 PHE 51 - QB ARG+ 78 15.50 Upper HD22 ASN 12 - HB2 ASP- 83 15.25 Upper HB2 GLU- 8 - HA ARG+ 78 6.00 Upper HB3 GLU- 8 - HA ARG+ 78 6.00 Upper HG2 GLU- 36 - HN VAL 43 18.00 Upper QD PHE 51 - HB3 HIS+ 80 8.75 Upper HN PHE 51 - QB ARG+ 78 15.50 Upper QG2 VAL 4 - HN ALA 24 19.75 Upper QG2 VAL 4 - HA PRO 23 21.50 Upper QG1 VAL 4 - HA PRO 23 21.50 Upper QG1 VAL 4 - QD LYS+ 21 14.00 Upper QG2 VAL 4 - QD LYS+ 21 14.00 Upper QD1 ILE 9 - QE TYR 22 3.00 Upper QD1 ILE 9 - QD TYR 22 3.00 Upper QD1 ILE 9 - HN ILE 79 4.50 Upper QD1 ILE 9 - HN LYS+ 20 9.00 Upper QG2 THR 11 - HA VAL 39 3.50 Upper QG2 THR 11 - HA HIS+ 80 9.25 Upper QG2 THR 11 - HN ALA 81 11.75 Upper HB3 ASN 12 - QG1 VAL 82 20.50 Upper QG2 ILE 9 - QG MET 18 9.50 Upper QG2 ILE 9 - QB MET 18 9.50 Upper QD1 ILE 9 - HB2 LYS+ 20 9.00 Upper QG1 VAL 4 - HB2 LYS+ 21 14.00 Upper QG1 VAL 4 - HB3 LYS+ 21 14.00 Upper QD1 LEU 7 - HB2 TYR 22 15.75 Upper QD1 LEU 7 - HB3 TYR 22 15.75 Upper QG1 VAL 4 - HG3 PRO 23 21.50 Upper QG1 VAL 4 - HG2 PRO 23 21.50 Upper HA GLU- 3 - QB ALA 24 13.00 Upper HA VAL 4 - QB ALA 24 19.75 Upper QE TYR 5 - QB ALA 24 14.50 Upper HN TYR 5 - QB ALA 24 14.50 Upper HG2 MET 26 - QD1 LEU 68 16.75 Upper HG2 MET 26 - QD2 LEU 68 16.75 Upper HB2 MET 26 - QD1 LEU 68 16.75 Upper HB3 MET 26 - QD1 LEU 68 16.75 Upper HB3 MET 26 - QD2 LEU 68 16.75 Upper QD2 LEU 28 - HB2 LEU 61 10.00 Upper QD1 LEU 28 - HA LEU 61 10.00 Upper QD TYR 22 - QD2 LEU 31 3.00 Upper HB2 GLU- 36 - QG1 VAL 43 18.00 Upper HA GLU- 36 - QG2 THR 41 9.00 Upper HB3 GLU- 36 - QG1 VAL 43 18.00 Upper HG3 GLU- 36 - QG2 VAL 43 18.00 Upper HG2 GLU- 36 - QG1 VAL 43 18.00 Upper QG2 THR 41 - HA ASP- 83 3.50 Upper QG2 THR 41 - HB2 ASP- 83 3.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper QG2 THR 41 - HB2 MET 46 6.25 Upper QG2 THR 41 - HA MET 46 6.25 Upper HB2 SER 45 - QG2 THR 85 15.00 Upper HB3 SER 45 - QG2 THR 85 15.00 Upper HA SER 45 - QG1 VAL 84 20.50 Upper QG2 THR 41 - HB3 MET 46 6.25 Upper HB3 MET 46 - QG2 VAL 84 26.50 Upper HB2 MET 46 - QG2 VAL 84 26.50 Upper HD3 ARG+ 47 - QG1 VAL 82 16.75 Upper HD3 ARG+ 47 - QG2 VAL 84 20.50 Upper HD2 ARG+ 47 - QG2 VAL 84 20.50 Upper HD2 ARG+ 47 - QG1 VAL 82 16.75 Upper HB3 ARG+ 47 - QG2 VAL 84 20.50 Upper HB3 ARG+ 47 - QG1 VAL 82 16.75 Upper HB2 ARG+ 47 - QG2 VAL 84 20.50 Upper HB2 ARG+ 47 - QG1 VAL 82 16.75 Upper QD1 ILE 48 - QB ALA 81 14.00 Upper HE3 LYS+ 32 - QD1 ILE 48 3.00 Upper HE2 LYS+ 32 - QD1 ILE 48 3.00 Upper HA LYS+ 32 - QD1 ILE 48 3.00 Upper QG2 ILE 48 - HG LEU 61 6.00 Upper QG2 ILE 48 - HA ALA 81 14.00 Upper QD1 ILE 48 - HA ALA 81 14.00 Upper QD1 ILE 48 - HN VAL 82 11.00 Upper QD1 ILE 48 - HN ALA 81 14.00 Upper QG2 ILE 48 - HN LEU 61 6.00 Upper QG2 ILE 48 - HN HIS+ 80 10.75 Upper HG LEU 50 - QD1 ILE 79 13.75 Upper QE PHE 51 - QD1 LEU 57 23.50 Upper HE21 GLN 49 - QD1 LEU 57 12.50 Upper HE22 GLN 49 - QD2 LEU 57 12.50 Upper QE PHE 51 - QD2 LEU 57 23.50 Upper HG3 GLN 49 - QD2 LEU 57 12.50 Upper HG2 GLN 49 - QD2 LEU 57 12.50 Upper QD1 LEU 28 - HB2 LEU 61 10.00 Upper QD2 LEU 28 - HA2 GLY 64 25.75 Upper QD1 LEU 28 - HA2 GLY 64 25.75 Upper QD2 LEU 28 - HA1 GLY 64 25.75 Upper QD1 LEU 28 - HA1 GLY 64 25.75 Upper HB3 ASP- 63 - QD2 LEU 71 7.50 Upper QD1 LEU 50 - HA1 GLY 72 5.00 Upper QD1 LEU 50 - HA2 GLY 72 5.00 Upper HA LEU 50 - QG2 ILE 79 13.75 Upper HN PHE 51 - QD1 ILE 79 12.00 Upper HB3 SER 45 - QG1 VAL 84 20.50 Upper HB3 SER 45 - QG2 VAL 84 20.50 Upper HA SER 45 - QG2 VAL 84 20.50 Upper HB2 ASP- 63 - QD2 LEU 71 7.50 Upper HB2 ASN 12 - QG1 VAL 82 20.50 Upper HB2 SER 45 - QG2 VAL 84 20.50 Upper HB2 GLU- 36 - QG2 VAL 43 18.00 Upper QD1 LEU 28 - HB3 LEU 61 10.00 Upper QB ALA 24 - HB3 LYS+ 69 11.25 Upper QB ALA 24 - HB2 LYS+ 69 11.25 Upper QD2 LEU 28 - HA LEU 61 10.00 Upper QD1 ILE 9 - HB3 LYS+ 20 9.00 Upper QG1 VAL 4 - HN ALA 24 19.75 Upper QG2 THR 10 - HD3 ARG+ 78 3.00 Upper QG2 THR 10 - HD2 ARG+ 78 3.00 Upper QB ALA 24 - HB2 LEU 68 15.25 Upper QB ALA 24 - HB3 LEU 68 15.25 Upper HN ARG+ 47 - QG1 VAL 84 20.50 Upper HA LEU 50 - QD1 ILE 79 13.75 Upper HA LEU 50 - HN HIS+ 80 14.50 Upper HA ILE 9 - HN ILE 79 4.50 Upper HN GLU- 8 - HN ILE 79 3.50 Upper HN THR 10 - HN ILE 79 5.00 Upper HN ARG+ 47 - HN VAL 82 16.75 Upper HN ARG+ 47 - HA ASP- 83 18.25 Upper HN GLN 49 - HA ALA 81 12.00 Upper HN TYR 5 - HN ALA 24 14.50 Upper HA GLU- 3 - HN ALA 24 13.00 Upper HN LEU 7 - HA LYS+ 21 15.75 Upper HN LEU 7 - HN LYS+ 20 7.25 Upper HN LEU 7 - HA LYS+ 20 7.25 Upper HA GLU- 8 - HN LYS+ 20 7.50 Upper HN ILE 9 - HN LYS+ 20 9.00 Upper HN ASP- 6 - HA ASP- 75 9.50 Upper HN TYR 5 - HA PRO 23 15.25 Upper HA MET 46 - HN VAL 84 26.50 Upper HN ARG+ 47 - HN VAL 84 20.50 Upper HN TYR 5 - HN TYR 22 13.75 Upper HA ASP- 6 - HN TYR 22 13.00 Upper HA LEU 7 - HN TYR 77 8.25 Upper HA THR 10 - HN MET 18 5.00 Upper HA LYS+ 69 - HN VAL 73 5.25 Upper HA LEU 68 - HN VAL 73 8.75 Upper HA ASP- 6 - HN LYS+ 21 14.25 Upper HN LEU 7 - HN LYS+ 21 15.75 Upper HN THR 10 - HN ALA 81 5.50 Upper HA SER 27 - HN LYS+ 66 1.50 Upper HN ASP- 52 - HA LEU 57 13.75 Upper HA ASP- 30 - HN LYS+ 34 6.25 Upper HN ASN 29 - HA2 GLY 64 21.75 Upper HA ALA 24 - HN LYS+ 69 11.25 Upper HN MET 26 - HN LEU 68 16.75 Upper HA ALA 24 - HN LEU 68 15.25 Upper HA LEU 28 - HN LYS+ 32 7.50 Upper HA TYR 5 - HN ASP- 75 10.75 Upper HN ASN 12 - HA VAL 82 20.50 Upper HA LEU 7 - HN GLY 76 8.25 Upper HN THR 11 - HA HIS+ 80 9.25 Upper HA PHE 51 - HN LYS+ 58 21.00 Upper HN ASP- 52 - HN LYS+ 58 13.00 Upper HN ILE 9 - HN MET 18 9.50 Upper HN LEU 28 - HN LYS+ 66 2.75 Upper HN GLU- 8 - HA ARG+ 78 6.00 Upper HN LEU 50 - HN GLY 59 5.50 Upper HN LEU 7 - HN TYR 22 15.75 Upper HN THR 11 - HN ALA 81 11.75 Upper HN VAL 4 - HN ALA 24 19.75 Upper HN MET 46 - HN VAL 84 26.50 Upper HN SER 45 - HN VAL 84 20.50 Upper HN ILE 48 - HN LEU 61 6.00 Upper HN GLN 49 - HN HIS+ 80 18.50 Upper HN LEU 50 - HN LYS+ 58 17.75 Upper HN LEU 50 - HN LEU 61 2.00 Upper HA TYR 5 - HN GLY 76 8.25 Upper HA ASP- 6 - HN GLY 76 12.00 Upper HA ILE 48 - HN VAL 82 11.00 Upper HA SER 45 - HN VAL 84 20.50 Upper HA SER 45 - HN THR 85 15.00 Upper HA VAL 4 - HN TYR 22 17.25 Upper HA LEU 35 - HN VAL 39 8.00 Upper HN PHE 51 - HN ARG+ 78 15.50 Upper HN PHE 51 - HA ILE 79 12.00 Upper HN PHE 51 - HA LEU 57 23.50 Upper HA LEU 68 - HN GLY 72 11.50 Upper HN ILE 9 - HA GLU- 19 9.25 Upper HA GLU- 8 - HN MET 18 4.75 Upper HN ILE 9 - HA PRO 17 5.50 Upper QB GLU- 3 - HN GLY 25 6.00 Upper HB THR 11 - HN ALA 81 11.75 Upper QD PHE 51 - HN HIS+ 80 8.75 Upper HB2 GLN 49 - HN HIS+ 80 18.50 Upper QE PHE 51 - HN LEU 57 23.50 Upper QD PHE 51 - HN LEU 57 23.50 Upper HN GLN 49 - HB2 HIS+ 80 18.50 Upper HN GLN 49 - HD2 HIS+ 80 18.50 Upper QB GLU- 3 - HN ALA 24 13.00 Upper QE TYR 5 - HN ALA 24 14.50 Upper HN ASP- 6 - QG LYS+ 21 14.25 Upper HB3 SER 45 - HN VAL 84 20.50 Upper HB2 SER 45 - HN VAL 84 20.50 Upper HB VAL 4 - HN TYR 22 17.25 Upper HB3 LEU 68 - HN VAL 73 8.75 Upper QE TYR 5 - HN VAL 73 6.50 Upper HB2 LEU 68 - HN VAL 73 8.75 Upper QD LYS+ 66 - HN LEU 71 11.00 Upper HB2 PHE 51 - HN ARG+ 78 15.50 Upper HB3 PHE 51 - HN ARG+ 78 15.50 Upper HN ASP- 52 - HG2 LYS+ 58 13.00 Upper HG3 MET 46 - HN VAL 82 9.00 Upper QD TYR 5 - HN ASP- 75 10.75 Upper QE TYR 5 - HN ASP- 75 10.75 Upper HG3 GLU- 36 - HN VAL 43 18.00 Upper HN ASN 12 - HE1 HIS+ 80 6.00 Upper HD22 ASN 12 - HB3 ASP- 83 15.25 Upper HG3 GLU- 36 - HN THR 41 9.00 Upper HD21 ASN 29 - HA1 GLY 64 21.75 Upper HD21 ASN 29 - HA2 GLY 64 21.75 Upper HD22 ASN 29 - HA ALA 65 15.50 Upper HD22 ASN 29 - HA1 GLY 64 21.75 Upper HD22 ASN 29 - HA2 GLY 64 21.75 Upper HD22 ASN 29 - HN GLY 64 21.75 Upper HG LEU 7 - HN GLY 76 8.25 Upper QD TYR 5 - HN GLY 76 8.25 Upper HN THR 11 - HE1 HIS+ 80 9.25 Upper QD PHE 51 - HN LYS+ 58 21.00 Upper HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HD21 ASN 12 - HN ASP- 83 15.25 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HN LEU 7 - QD TYR 22 15.75 Upper HD22 ASN 12 - HN ASP- 83 15.25 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 14.50 Upper HD22 ASN 29 - HN ALA 65 15.50 Upper HD21 ASN 29 - HN ALA 65 15.50 Upper QD TYR 5 - HN LEU 68 12.00 Upper QE TYR 5 - HN LEU 68 12.00 Upper QD TYR 5 - HN LYS+ 69 8.50 Upper QD TYR 5 - HN VAL 73 6.50 Upper QD PHE 51 - HN ARG+ 78 15.50 Upper HN ASN 12 - HB VAL 82 20.50 Upper HD21 ASN 12 - HB VAL 82 20.50 Upper HD22 ASN 12 - HB VAL 82 20.50 Upper HG2 GLU- 3 - HN ALA 24 13.00 Upper HB2 TYR 5 - HN TYR 22 13.75 Upper HB3 TYR 5 - HN TYR 22 13.75 Upper HG2 GLU- 36 - HN THR 41 9.00 Upper HN GLN 49 - HB3 HIS+ 80 18.50 Upper HN PHE 51 - QD TYR 77 13.25 Upper HN PHE 51 - QB TYR 77 13.25 Upper HN SER 67 - HG LEU 71 15.50 Upper HG LEU 7 - HN TYR 77 8.25 Upper HB3 GLN 49 - HN HIS+ 80 18.50 Upper HD21 ASN 29 - HN GLY 64 21.75 Upper HG3 GLU- 3 - HN ALA 24 13.00 Upper HN ASP- 52 - HG3 LYS+ 58 13.00 Upper QG2 THR 10 - HN ALA 81 5.50 Upper HN ARG+ 47 - QG2 VAL 84 20.50 Upper HN GLU- 3 - QB ALA 24 13.00 Upper QD1 LEU 28 - HN ASP- 63 14.50 Upper QD2 LEU 28 - HN ASP- 63 14.50 Upper QG2 THR 41 - HN VAL 84 2.00 Upper QG2 ILE 9 - HN MET 18 9.50 Upper QG2 THR 41 - HN MET 46 6.25 Upper QB ALA 24 - HN LYS+ 69 11.25 Upper QG2 THR 11 - HN VAL 39 3.50 Upper QG2 THR 41 - HN SER 45 5.25 Upper HD22 ASN 12 - QG1 VAL 82 20.50 Upper QG1 VAL 84 - HD21 ASN 88 6.50 Upper QB ALA 13 - HD21 ASN 88 5.00 Upper QG1 VAL 84 - HD22 ASN 88 6.50 Upper HD21 ASN 29 - QB ALA 65 15.50 Upper HD22 ASN 29 - QB ALA 65 15.50 Upper HE21 GLN 49 - QD2 LEU 57 12.50 Upper HE22 GLN 49 - QD1 LEU 57 12.50 Upper HN LEU 50 - QG2 ILE 79 13.75 Upper HD21 ASN 12 - QG1 VAL 82 20.50 Upper HN GLN 49 - QB ALA 81 12.00 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper QE TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA ALA 24 14.50 Upper QD TYR 5 - HB2 LEU 68 12.00 Upper QD TYR 5 - HB VAL 73 6.50 Upper QD TYR 5 - HB3 LEU 68 12.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper HN GLY 53 - QE TYR 77 5.00 Upper QE TYR 5 - HA ALA 24 14.50 Upper QE TYR 5 - HA ARG+ 74 8.75 Upper QE TYR 5 - HB2 LEU 68 12.00 Upper QE TYR 5 - HB VAL 73 6.50 Upper QE TYR 5 - HB3 LEU 68 12.00 Upper QE TYR 22 - HA LYS+ 34 9.50 Upper QE TYR 22 - HB3 LYS+ 34 9.50 Upper QE TYR 22 - HD3 LYS+ 34 9.50 Upper QE PHE 51 - HB2 HIS+ 80 8.75 Upper QE PHE 51 - HB3 HIS+ 80 8.75 Upper QE PHE 51 - HB2 LEU 57 23.50 Upper QE PHE 51 - HB3 LEU 57 23.50 Upper QD PHE 51 - HA LEU 57 23.50 Upper QD PHE 51 - HB2 HIS+ 80 8.75 Upper QE PHE 51 - HA LEU 57 23.50 Upper HG LEU 50 - QD TYR 77 9.75 Upper HA VAL 73 - QE TYR 77 9.50 Upper HB2 ASP- 52 - QE TYR 77 11.25 Upper HB2 ASP- 52 - QD TYR 77 11.25 Upper HB3 ASN 12 - HE1 HIS+ 80 6.00 Upper HB2 GLN 49 - HD2 HIS+ 80 18.50 Upper HA GLN 49 - HD2 HIS+ 80 18.50 Upper HB2 ASN 12 - HE1 HIS+ 80 6.00 Upper HA ASN 12 - HE1 HIS+ 80 6.00 Upper HA THR 11 - HE1 HIS+ 80 9.25 Upper QE TYR 22 - HD2 LYS+ 34 9.50 Upper HB3 ASP- 52 - QD TYR 77 11.25 Upper HB3 LEU 50 - QD TYR 77 9.75 Upper HN GLY 53 - QD TYR 77 5.00 Upper QD PHE 51 - QD2 LEU 57 23.50 Upper QD PHE 51 - QD1 LEU 57 23.50 Upper QG2 THR 10 - HE1 HIS+ 80 7.00 Upper QD TYR 22 - QD1 LEU 31 3.00 Upper QD TYR 5 - QB ALA 24 14.50 Upper QG GLU- 3 - HN ALA 24 13.00 Upper QG GLU- 3 - HN GLY 25 6.00 Upper HA VAL 4 - QB PRO 23 21.50 Upper QQG VAL 4 - HA LYS+ 21 14.00 Upper QQG VAL 4 - QB LYS+ 21 14.00 Upper QG2 VAL 4 - HB2 LYS+ 21 14.00 Upper QG2 VAL 4 - HB3 LYS+ 21 14.00 Upper QQG VAL 4 - QG LYS+ 21 14.00 Upper QQG VAL 4 - QD LYS+ 21 14.00 Upper QQG VAL 4 - HN TYR 22 17.25 Upper QQG VAL 4 - HA TYR 22 17.25 Upper QQG VAL 4 - HA PRO 23 21.50 Upper QQG VAL 4 - QB PRO 23 21.50 Upper QQG VAL 4 - QG PRO 23 21.50 Upper QG2 VAL 4 - HG2 PRO 23 21.50 Upper QG2 VAL 4 - HG3 PRO 23 21.50 Upper QQG VAL 4 - QD PRO 23 21.50 Upper QQG VAL 4 - HN ALA 24 19.75 Upper HN TYR 5 - QB TYR 22 13.75 Upper HN TYR 5 - QQD LEU 68 12.00 Upper QD TYR 5 - QB LEU 68 12.00 Upper QD TYR 5 - QQD LEU 68 12.00 Upper QD TYR 5 - QQG VAL 73 6.50 Upper QD TYR 5 - QB ASP- 75 10.75 Upper QE TYR 5 - QB LEU 68 12.00 Upper QE TYR 5 - QQD LEU 68 12.00 Upper QE TYR 5 - QQG VAL 73 6.50 Upper QE TYR 5 - QD ARG+ 74 8.75 Upper QE TYR 5 - QB ASP- 75 10.75 Upper QB ASP- 6 - HN LYS+ 20 6.25 Upper QB ASP- 6 - HN GLY 76 12.00 Upper QB ASP- 6 - QA GLY 76 12.00 Upper HB2 ASP- 6 - HA1 GLY 76 12.00 Upper HB2 ASP- 6 - HA2 GLY 76 12.00 Upper HN LEU 7 - QB LYS+ 20 7.25 Upper HN LEU 7 - QB LYS+ 21 15.75 Upper QB LEU 7 - QD TYR 22 15.75 Upper QB LEU 7 - QE TYR 22 15.75 Upper QQD LEU 7 - HN LYS+ 21 15.75 Upper QQD LEU 7 - HN TYR 22 15.75 Upper QQD LEU 7 - HA TYR 22 15.75 Upper QQD LEU 7 - QB TYR 22 15.75 Upper QD2 LEU 7 - HB2 TYR 22 15.75 Upper QD2 LEU 7 - HB3 TYR 22 15.75 Upper QQD LEU 7 - QD TYR 22 15.75 Upper QQD LEU 7 - HA ASP- 75 3.75 Upper QQD LEU 7 - HN GLY 76 8.25 Upper QQD LEU 7 - HN TYR 77 8.25 Upper QQD LEU 7 - QB TYR 77 8.25 Upper QQD LEU 7 - HN ARG+ 78 5.25 Upper QQD LEU 7 - HA ARG+ 78 5.25 Upper QB GLU- 8 - HA ARG+ 78 6.00 Upper HN ILE 9 - QB PRO 17 5.50 Upper HN ILE 9 - QB LYS+ 20 9.00 Upper QG1 ILE 9 - HN MET 18 9.50 Upper QG1 ILE 9 - HN LYS+ 20 9.00 Upper QG1 ILE 9 - QB LYS+ 20 9.00 Upper QG1 ILE 9 - QG LYS+ 20 9.00 Upper QD1 ILE 9 - QB LYS+ 20 9.00 Upper HN THR 10 - QB HIS+ 80 7.00 Upper QG2 THR 10 - QD ARG+ 78 3.00 Upper HN THR 11 - QB PRO 17 0.25 Upper HB THR 11 - QQG VAL 39 3.50 Upper QG2 THR 11 - QQG VAL 39 3.50 Upper HN ASN 12 - QQG VAL 82 20.50 Upper QB ASN 12 - QQG VAL 82 20.50 Upper HB2 ASN 12 - QG2 VAL 82 20.50 Upper HB3 ASN 12 - QG2 VAL 82 20.50 Upper QD2 ASN 12 - QQG VAL 39 2.00 Upper QD2 ASN 12 - HA VAL 82 20.50 Upper QD2 ASN 12 - QQG VAL 82 20.50 Upper HD21 ASN 12 - QG2 VAL 82 20.50 Upper HD22 ASN 12 - QG2 VAL 82 20.50 Upper QD2 ASN 12 - HN ASP- 83 15.25 Upper QD2 ASN 12 - QB ASP- 83 15.25 Upper HD21 ASN 12 - HB2 ASP- 83 15.25 Upper HD21 ASN 12 - HB3 ASP- 83 15.25 Upper QD2 ASN 12 - QD2 ASN 88 6.50 Upper HD21 ASN 12 - HD21 ASN 88 6.50 Upper HD22 ASN 12 - HD21 ASN 88 6.50 Upper HN ALA 13 - QQG VAL 82 10.00 Upper HA ALA 13 - QD2 ASN 88 5.00 Upper QD TYR 22 - QQD LEU 31 3.00 Upper QE TYR 22 - QQD LEU 31 3.00 Upper QE TYR 22 - QB LYS+ 34 9.50 Upper QE TYR 22 - QD LYS+ 34 9.50 Upper QE TYR 22 - QE LYS+ 34 9.50 Upper QE TYR 22 - QQD LEU 35 5.00 Upper HN ALA 24 - QB LEU 68 15.25 Upper HN ALA 24 - QQD LEU 68 15.25 Upper HA ALA 24 - QB LEU 68 15.25 Upper HA ALA 24 - QQD LEU 68 15.25 Upper HA ALA 24 - QB LYS+ 69 11.25 Upper QB ALA 24 - QB LEU 68 15.25 Upper QB ALA 24 - QB LYS+ 69 11.25 Upper HN GLY 25 - QB LEU 68 19.00 Upper HN GLY 25 - QQD LEU 68 19.00 Upper QA GLY 25 - HA SER 67 12.50 Upper QA GLY 25 - QB SER 67 12.50 Upper QA GLY 25 - HN LEU 68 19.00 Upper QA GLY 25 - HN LYS+ 69 10.50 Upper HN MET 26 - QB LEU 68 16.75 Upper HN MET 26 - QQD LEU 68 16.75 Upper QB MET 26 - HG LEU 68 16.75 Upper QB MET 26 - QQD LEU 68 16.75 Upper HB2 MET 26 - QD2 LEU 68 16.75 Upper QG MET 26 - HN LEU 31 3.25 Upper QG MET 26 - QQD LEU 68 16.75 Upper HG3 MET 26 - QD1 LEU 68 16.75 Upper HG3 MET 26 - QD2 LEU 68 16.75 Upper HN SER 27 - QQD LEU 68 7.00 Upper HA SER 27 - QA GLY 64 15.25 Upper QB SER 27 - QA GLY 64 15.25 Upper HB3 SER 27 - HA1 GLY 64 15.25 Upper HB3 SER 27 - HA2 GLY 64 15.25 Upper QB SER 27 - HA ALA 65 9.00 Upper QB SER 27 - QB ALA 65 9.00 Upper HN LEU 28 - QA GLY 64 25.75 Upper QB LEU 28 - QA GLY 64 25.75 Upper HG LEU 28 - QA GLY 64 25.75 Upper HG LEU 28 - QQD LEU 71 3.00 Upper QQD LEU 28 - HN LYS+ 32 7.50 Upper QQD LEU 28 - HN LEU 61 10.00 Upper QQD LEU 28 - HA LEU 61 10.00 Upper QQD LEU 28 - QB LEU 61 10.00 Upper QD2 LEU 28 - HB3 LEU 61 10.00 Upper QQD LEU 28 - HN THR 62 7.50 Upper QQD LEU 28 - HA THR 62 7.50 Upper QQD LEU 28 - HN ASP- 63 14.50 Upper QQD LEU 28 - HN GLY 64 25.75 Upper QQD LEU 28 - QA GLY 64 25.75 Upper QQD LEU 28 - QB LEU 71 3.00 Upper QQD LEU 28 - QQD LEU 71 3.00 Upper HN ASN 29 - QA GLY 64 21.75 Upper HA ASN 29 - QE LYS+ 33 5.25 Upper QD2 ASN 29 - QA GLY 64 21.75 Upper QD2 ASN 29 - HA ALA 65 15.50 Upper HA LEU 31 - QQD LEU 35 8.25 Upper QQD LEU 31 - HN LEU 35 8.25 Upper QQD LEU 31 - HG LEU 35 8.25 Upper QE LYS+ 32 - HN MET 46 5.00 Upper QE LYS+ 32 - QB MET 46 5.00 Upper HE2 LYS+ 32 - HB2 MET 46 5.00 Upper QE LYS+ 32 - HN ILE 48 3.00 Upper HN LYS+ 33 - QQG VAL 43 2.00 Upper HA LYS+ 33 - QQG VAL 43 2.00 Upper QG LYS+ 33 - QQG VAL 43 2.00 Upper HN LEU 35 - QQG VAL 39 8.00 Upper HN LEU 35 - QQG VAL 43 9.25 Upper HA LEU 35 - QQG VAL 39 8.00 Upper QB LEU 35 - HN VAL 39 8.00 Upper QB LEU 35 - QQG VAL 39 8.00 Upper QQD LEU 35 - HN VAL 39 8.00 Upper HN GLU- 36 - QQG VAL 43 18.00 Upper QB GLU- 36 - HA THR 42 16.25 Upper QB GLU- 36 - HN VAL 43 18.00 Upper QB GLU- 36 - QQG VAL 43 18.00 Upper HB3 GLU- 36 - QG2 VAL 43 18.00 Upper QG GLU- 36 - HN GLY 40 7.00 Upper QG GLU- 36 - QG2 THR 41 9.00 Upper QG GLU- 36 - HN THR 42 16.25 Upper QG GLU- 36 - HA THR 42 16.25 Upper QG GLU- 36 - HN VAL 43 18.00 Upper QG GLU- 36 - QQG VAL 43 18.00 Upper HG2 GLU- 36 - QG2 VAL 43 18.00 Upper HG3 GLU- 36 - QG1 VAL 43 18.00 Upper QQG VAL 39 - HN VAL 82 3.00 Upper QQG VAL 39 - HA VAL 82 3.00 Upper QQG VAL 39 - HB VAL 82 3.00 Upper QQG VAL 39 - HN ASP- 83 2.50 Upper QQG VAL 39 - QB ASP- 83 2.50 Upper QG2 THR 41 - QB SER 45 5.25 Upper QG2 THR 41 - QB MET 46 6.25 Upper QG2 THR 41 - QG MET 46 6.25 Upper QG2 THR 41 - QB ASP- 83 3.50 Upper HA SER 45 - QQG VAL 84 20.50 Upper QB SER 45 - QQG VAL 84 20.50 Upper HB2 SER 45 - QG1 VAL 84 20.50 Upper QB SER 45 - HN THR 85 15.00 Upper QB SER 45 - QG2 THR 85 15.00 Upper HN MET 46 - QQG VAL 84 26.50 Upper HA MET 46 - QQG VAL 84 26.50 Upper QB MET 46 - HN VAL 84 26.50 Upper QB MET 46 - QQG VAL 84 26.50 Upper HB2 MET 46 - QG1 VAL 84 26.50 Upper HB3 MET 46 - QG1 VAL 84 26.50 Upper QG MET 46 - QQG VAL 82 9.00 Upper QG MET 46 - HN VAL 84 26.50 Upper QG MET 46 - QQG VAL 84 26.50 Upper HN ARG+ 47 - QQG VAL 82 16.75 Upper HN ARG+ 47 - QQG VAL 84 20.50 Upper QB ARG+ 47 - HN VAL 82 16.75 Upper QB ARG+ 47 - QQG VAL 82 16.75 Upper HB2 ARG+ 47 - QG2 VAL 82 16.75 Upper HB3 ARG+ 47 - QG2 VAL 82 16.75 Upper QB ARG+ 47 - QQG VAL 84 20.50 Upper HB2 ARG+ 47 - QG1 VAL 84 20.50 Upper HB3 ARG+ 47 - QG1 VAL 84 20.50 Upper QG ARG+ 47 - QQG VAL 84 20.50 Upper QD ARG+ 47 - QQG VAL 82 16.75 Upper HD2 ARG+ 47 - QG2 VAL 82 16.75 Upper HD3 ARG+ 47 - QG2 VAL 82 16.75 Upper QD ARG+ 47 - QQG VAL 84 20.50 Upper HD2 ARG+ 47 - QG1 VAL 84 20.50 Upper HD3 ARG+ 47 - QG1 VAL 84 20.50 Upper HB ILE 48 - QB LEU 61 6.00 Upper QG2 ILE 48 - QB LEU 61 6.00 Upper HA GLN 49 - QQD LEU 57 12.50 Upper QB GLN 49 - QB HIS+ 80 18.50 Upper QB GLN 49 - HD2 HIS+ 80 18.50 Upper QG GLN 49 - QQD LEU 57 12.50 Upper HG2 GLN 49 - QD1 LEU 57 12.50 Upper HG3 GLN 49 - QD1 LEU 57 12.50 Upper QE2 GLN 49 - QQD LEU 57 12.50 Upper HN LEU 50 - QQD LEU 57 19.25 Upper HN LEU 50 - QB LYS+ 58 17.75 Upper HN LEU 50 - QQD LEU 61 2.00 Upper QB LEU 50 - QB LYS+ 58 17.75 Upper HB2 LEU 50 - HB2 LYS+ 58 17.75 Upper HB3 LEU 50 - HB2 LYS+ 58 17.75 Upper QB LEU 50 - QQD LEU 61 2.00 Upper HG LEU 50 - QQG VAL 73 3.50 Upper QQD LEU 50 - QB LYS+ 58 17.75 Upper QQD LEU 50 - QA GLY 72 5.00 Upper QD2 LEU 50 - HA1 GLY 72 5.00 Upper QD2 LEU 50 - HA2 GLY 72 5.00 Upper QQD LEU 50 - QD TYR 77 9.75 Upper QQD LEU 50 - QE TYR 77 9.75 Upper HN PHE 51 - QB LYS+ 58 21.00 Upper HA PHE 51 - QQD LEU 57 23.50 Upper QB PHE 51 - HN GLN 56 8.75 Upper QB PHE 51 - HN ARG+ 78 15.50 Upper QB PHE 51 - QB ARG+ 78 15.50 Upper QD PHE 51 - QB LEU 57 23.50 Upper QD PHE 51 - QB LYS+ 58 21.00 Upper QD PHE 51 - QB HIS+ 80 8.75 Upper QE PHE 51 - QB LEU 57 23.50 Upper QE PHE 51 - QQD LEU 57 23.50 Upper QE PHE 51 - QB HIS+ 80 8.75 Upper HN ASP- 52 - QQD LEU 57 13.75 Upper HN ASP- 52 - QG LYS+ 58 13.00 Upper QB ASP- 52 - QG LYS+ 58 13.00 Upper QB ASP- 52 - QE TYR 77 11.25 Upper QB LYS+ 58 - QD TYR 77 6.00 Upper QB LYS+ 58 - QE TYR 77 6.00 Upper HN THR 62 - QQD LEU 71 4.00 Upper QB ASP- 63 - HG LEU 71 7.50 Upper QB ASP- 63 - QQD LEU 71 7.50 Upper HB2 ASP- 63 - QD1 LEU 71 7.50 Upper HB3 ASP- 63 - QD1 LEU 71 7.50 Upper HN LYS+ 66 - QQD LEU 71 11.00 Upper QB LYS+ 66 - HG LEU 71 11.00 Upper QB LYS+ 66 - QQD LEU 71 11.00 Upper QG LYS+ 66 - HN ASP- 70 8.50 Upper QG LYS+ 66 - HG LEU 71 11.00 Upper QG LYS+ 66 - QQD LEU 71 11.00 Upper QD LYS+ 66 - QQD LEU 71 11.00 Upper HN SER 67 - QQD LEU 71 15.50 Upper HA SER 67 - QQD LEU 71 15.50 Upper QB LEU 68 - HN GLY 72 11.50 Upper QB LEU 68 - HB VAL 73 8.75 Upper QB LEU 68 - QQG VAL 73 8.75 Upper QQG VAL 73 - QB TYR 77 9.50 Upper QQG VAL 73 - QD TYR 77 9.50 Upper HN ASP- 83 - QD2 ASN 88 3.25 Upper QQG VAL 84 - QB ASN 88 6.50 Upper QQG VAL 84 - QD2 ASN 88 6.50 Upper QG2 VAL 84 - HD21 ASN 88 6.50 Upper QG2 VAL 84 - HD22 ASN 88 6.50 - celeg: write upl celeg.upl Distance constraint file "celeg.upl" written, 1784 upper limits, 1784 assignments. - celeg: read aco celeg.aco *** WARNING: Wrong name "HIS" for residue HIS+ 80. Angle constraint file "celeg.aco" read, 114 constraints for 114 angles. - celeg: distance stat Residue intra short med long Total 383 467 320 614 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 27 s, f = 2.26301. Structure annealed in 27 s, f = 3.46837. Structure annealed in 28 s, f = 7.89452. Structure annealed in 28 s, f = 3.25147. Structure annealed in 27 s, f = 4.02074. Structure annealed in 28 s, f = 2.21586. Structure annealed in 28 s, f = 1.85111. Structure annealed in 27 s, f = 4.05697. Structure annealed in 28 s, f = 4.51219. Structure annealed in 28 s, f = 2.96226. Structure annealed in 27 s, f = 7.00304. Structure annealed in 26 s, f = 4.95522. Structure annealed in 28 s, f = 2.31708. Structure annealed in 27 s, f = 2.94925. Structure annealed in 28 s, f = 2.48802. Structure annealed in 28 s, f = 3.14497. Structure annealed in 27 s, f = 1.72695. Structure annealed in 28 s, f = 4.27966. Structure annealed in 30 s, f = 197.432. Structure annealed in 28 s, f = 2.46338. Structure annealed in 27 s, f = 16.2507. Structure annealed in 26 s, f = 8.13419. Structure annealed in 27 s, f = 2.78482. Structure annealed in 28 s, f = 5.35680. Structure annealed in 30 s, f = 196.406. Structure annealed in 28 s, f = 4.32790. Structure annealed in 27 s, f = 3.76585. Structure annealed in 28 s, f = 2.70958. Structure annealed in 28 s, f = 4.88855. Structure annealed in 28 s, f = 3.34869. Structure annealed in 26 s, f = 5.13365. Structure annealed in 26 s, f = 3.74257. Structure annealed in 27 s, f = 2.05607. Structure annealed in 27 s, f = 2.11694. Structure annealed in 28 s, f = 3.06251. Structure annealed in 28 s, f = 4.84618. Structure annealed in 28 s, f = 4.03241. Structure annealed in 28 s, f = 5.28912. Structure annealed in 28 s, f = 2.89694. Structure annealed in 28 s, f = 5.31017. Structure annealed in 26 s, f = 3.46939. Structure annealed in 27 s, f = 1.70098. Structure annealed in 28 s, f = 3.09796. Structure annealed in 27 s, f = 3.09957. Structure annealed in 28 s, f = 3.35734. Structure annealed in 28 s, f = 2.38823. Structure annealed in 28 s, f = 3.43879. Structure annealed in 28 s, f = 3.20143. Structure annealed in 28 s, f = 2.59383. Structure annealed in 28 s, f = 2.63425. Structure annealed in 27 s, f = 11.6240. Structure annealed in 27 s, f = 2.03184. Structure annealed in 27 s, f = 3.74539. Structure annealed in 27 s, f = 2.34812. Structure annealed in 28 s, f = 2.38590. Structure annealed in 28 s, f = 3.83235. Structure annealed in 28 s, f = 1.94928. Structure annealed in 28 s, f = 3.93425. Structure annealed in 28 s, f = 4.23398. Structure annealed in 28 s, f = 2.03922. Structure annealed in 26 s, f = 7.08962. Structure annealed in 27 s, f = 4.89264. Structure annealMPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) ed in 27 s, f = 3.26026. Structure annealed in 27 s, f = 1.60287. Structure annealed in 28 s, f = 1.55976. Structure annealed in 28 s, f = 4.45983. Structure annealed in 28 s, f = 5.43770. Structure annealed in 28 s, f = 3.92759. Structure annealed in 28 s, f = 2.46259. Structure annealed in 28 s, f = 3.75464. Structure annealed in 26 s, f = 5.38384. Structure annealed in 27 s, f = 3.13444. Structure annealed in 27 s, f = 1.61821. Structure annealed in 28 s, f = 4.04647. Structure annealed in 28 s, f = 3.77569. Structure annealed in 28 s, f = 3.10486. Structure annealed in 28 s, f = 1.81093. Structure annealed in 28 s, f = 4.50434. Structure annealed in 27 s, f = 3.90521. Structure annealed in 28 s, f = 2.37924. Structure annealed in 26 s, f = 1.08241. Structure annealed in 27 s, f = 3.18102. Structure annealed in 27 s, f = 3.26004. Structure annealed in 27 s, f = 1.68862. Structure annealed in 28 s, f = 2.29727. Structure annealed in 28 s, f = 2.03815. Structure annealed in 28 s, f = 2.33414. Structure annealed in 28 s, f = 3.52170. Structure annealed in 27 s, f = 2.42303. Structure annealed in 28 s, f = 1.85013. Structure annealed in 26 s, f = 3.30218. Structure annealed in 26 s, f = 3.08531. Structure annealed in 27 s, f = 2.82815. Structure annealed in 27 s, f = 2.09706. Structure annealed in 28 s, f = 1.58474. Structure annealed in 27 s, f = 7.69504. Structure annealed in 27 s, f = 2.28617. Structure annealed in 28 s, f = 6.00983. Structure annealed in 27 s, f = 4.43457. Structure annealed in 27 s, f = 2.73952. 100 structures finished in 281 s (2 s/structure). - celeg: overview structures=20 range=1..85 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 1.08 21 7.3 0.30 0 2.4 0.18 0 20.4 1.93 2 1.56 24 8.0 0.34 1 3.4 0.21 1 25.3 2.23 3 1.58 25 8.1 0.42 0 3.3 0.18 3 30.8 3.56 4 1.60 35 9.8 0.34 0 3.1 0.17 8 36.1 3.29 5 1.62 30 8.5 0.30 0 3.8 0.17 3 23.9 3.71 6 1.69 32 9.0 0.36 0 2.8 0.18 3 30.2 3.04 7 1.70 28 9.3 0.30 0 3.5 0.17 5 34.0 4.75 8 1.73 33 9.7 0.37 0 3.3 0.19 2 24.6 2.13 9 1.81 26 8.6 0.45 2 3.4 0.24 2 24.0 2.36 10 1.85 38 9.8 0.36 0 3.2 0.17 3 24.0 2.40 11 1.85 39 10.5 0.36 0 3.4 0.16 2 25.8 2.60 12 1.95 39 10.2 0.31 0 3.8 0.17 5 26.1 3.35 13 2.03 41 10.4 0.36 0 3.9 0.18 6 28.4 3.43 14 2.04 29 9.9 0.48 1 3.4 0.21 2 25.8 2.23 15 2.04 30 9.9 0.56 0 3.5 0.19 3 26.3 2.83 16 2.06 27 9.8 0.54 0 3.7 0.17 2 27.2 3.58 17 2.10 37 10.6 0.51 0 3.6 0.17 2 28.6 3.65 18 2.12 34 10.1 0.39 0 4.4 0.18 2 25.0 2.44 19 2.22 37 10.3 0.36 0 4.8 0.17 3 27.1 3.97 20 2.26 31 10.4 0.41 1 4.0 0.24 8 47.4 7.44 Ave 1.84 32 9.5 0.39 0 3.5 0.18 3 28.0 3.25 +/- 0.28 6 0.9 0.08 1 0.5 0.02 2 5.7 1.20 Min 1.08 21 7.3 0.30 0 2.4 0.16 0 20.4 1.93 Max 2.26 41 10.6 0.56 2 4.8 0.24 8 47.4 7.44 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 67 10 0 0 2 63 13 1 0 3 63 12 2 0 4 65 10 2 0 5 62 14 1 0 6 61 13 3 0 7 65 9 3 0 8 66 9 2 0 9 64 11 2 0 10 63 13 1 0 11 61 13 3 0 12 60 16 1 0 13 63 13 1 0 14 64 12 1 0 15 66 10 1 0 16 66 7 4 0 17 64 10 3 0 18 63 12 2 0 19 62 13 2 0 20 65 11 1 0 all 83% 15% 2% 0% *** ERROR: Graphics file "ramachandran.grf" not found. *** FATAL ERROR: Program aborted. Rank (6, MPI_COMM_WORLD): Call stack within LAM: Rank (6, MPI_COMM_WORLD): - MPI_Recv() Rank (6, MPI_COMM_WORLD): - MPI_Bcast() Rank (6, MPI_COMM_WORLD): - main() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 17-Feb-2004 17:07:27