26-Feb-2004 22:11:20 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. *** WARNING: Assignment of peak 3154 not found in chemical shift list. Peak list "c13no.peaks" read, 2789 peaks, 2412 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 14 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 10 HB3 ASP- 30 2.507 2.502 0.431 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 12 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 3172 1 0.431 HB3 ASP- 30 17 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, 1672 peaks, 1157 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, 235 peaks, 162 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB3 TYR 5 2.589 2.617 0.032 2 QG2 THR 10 1.016 1.066 0.050 1 HN ASN 12 8.499 8.469 0.030 1 HD3 PRO 23 3.921 3.951 0.030 1 QB ALA 24 0.624 0.643 0.039 2 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 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 99 1 0.032 HB3 TYR 5 104 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 50 264 1 -0.030 HN ASN 12 265 1 0.039 QB ALA 24 9 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. *** WARNING: Assignment of peak 3154 not found in chemical shift list. Peak list "./c13no.peaks" read, 2412 peaks, 2412 assignments. - celeg: peaks set volume=abs(volume) Volume of 2412 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 14 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 10 HB3 ASP- 30 2.507 2.502 0.431 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 12 shifts with spread larger than tolerance. - celeg: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 733 of 2412 peaks, 733 of 2412 assignments selected. Calibration function: 6.00E+06 * 1/d**6 644 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 975 of 2412 peaks, 975 of 2412 assignments selected. 975 of 2412 peaks, 975 of 2412 assignments selected. Calibration function: 1.04E+06 * 1/d**4 769 upper limits added, 31 at lower, 222 at upper limit, average 4.83 A. Calibration class: methyl 704 of 2412 peaks, 704 of 2412 assignments selected. Calibration function: 3.47E+05 * 1/d**4 655 upper limits added, 8 at lower, 81 at upper limit, average 5.25 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2068 upper limits, 2068 assignments. - celeg: distance delete 2068 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, 1157 peaks, 1157 assignments. - celeg: peaks set volume=abs(volume) Volume of 1157 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 695 of 1157 peaks, 695 of 1157 assignments selected. Calibration function: 1.20E+07 * 1/d**6 610 upper limits added, 0 at lower, 2 at upper limit, average 3.69 A. Calibration class: side-chain 293 of 1157 peaks, 293 of 1157 assignments selected. 293 of 1157 peaks, 293 of 1157 assignments selected. Calibration function: 2.08E+06 * 1/d**4 281 upper limits added, 5 at lower, 165 at upper limit, average 5.47 A. Calibration class: methyl 169 of 1157 peaks, 169 of 1157 assignments selected. Calibration function: 6.94E+05 * 1/d**4 169 upper limits added, 0 at lower, 57 at upper limit, average 5.79 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1060 upper limits, 1060 assignments. - celeg: distance delete 1060 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, 162 peaks, 162 assignments. - celeg: peaks set volume=abs(volume) Volume of 162 peaks set. - celeg: caliba bb=4.0E+06 dmax=5.5 Calibration class: backbone 1 of 162 peaks, 1 of 162 assignments selected. Calibration function: 4.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 141 of 162 peaks, 141 of 162 assignments selected. 141 of 162 peaks, 141 of 162 assignments selected. Calibration function: 6.94E+05 * 1/d**4 129 upper limits added, 0 at lower, 35 at upper limit, average 6.81 A. Calibration class: methyl 20 of 162 peaks, 20 of 162 assignments selected. Calibration function: 2.31E+05 * 1/d**4 20 upper limits added, 0 at lower, 5 at upper limit, average 7.36 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 149 upper limits, 149 assignments. - celeg: distance delete 149 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2068 upper limits, 2068 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1060 upper limits, 1060 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 149 upper limits, 149 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: 1783 - celeg: distance check Distance constraint Score Upper HA PHE 51 - HA LEU 57 23.25 Upper HA VAL 4 - HA PRO 23 21.50 Upper HA LEU 7 - HN GLY 76 8.25 Upper HA ASP- 6 - HA LYS+ 21 13.00 Upper HA ALA 24 - HN LYS+ 69 11.25 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 LEU 50 - HN HIS+ 80 14.50 Upper HA PHE 51 - HN LYS+ 58 20.50 Upper HA SER 27 - HA2 GLY 64 16.25 Upper HA SER 27 - HA1 GLY 64 16.25 Upper HN ASN 29 - HA1 GLY 64 21.75 Upper HN ASN 29 - HA2 GLY 64 21.75 Upper HA TYR 5 - HA ASP- 75 9.75 Upper HN GLU- 8 - HA ARG+ 78 5.00 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 8.50 Upper HB2 LEU 68 - HB VAL 73 8.50 Upper HG LEU 68 - HB VAL 73 8.50 Upper QE TYR 5 - HB3 LEU 68 12.00 Upper QD TYR 5 - HB3 LEU 68 12.00 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 HA1 GLY 25 - HB2 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 13.00 Upper HA ASP- 6 - HB3 LYS+ 21 13.00 Upper HA ASP- 6 - QG LYS+ 21 13.00 Upper HA ASP- 6 - QD LYS+ 21 13.00 Upper HN LEU 7 - QG LYS+ 21 13.25 Upper HA ALA 24 - HB2 LEU 68 15.25 Upper HA ALA 24 - HB3 LEU 68 15.25 Upper QE TYR 5 - HA ALA 24 14.50 Upper QD TYR 5 - HA ALA 24 14.50 Upper HG2 MET 26 - HN LEU 31 3.25 Upper HG3 MET 26 - HN LEU 31 3.25 Upper HB2 LEU 28 - HA2 GLY 64 26.25 Upper HB3 LEU 28 - HA1 GLY 64 26.25 Upper QE TYR 22 - HG3 LYS+ 34 9.50 Upper QE TYR 22 - HG2 LYS+ 34 9.50 Upper QE TYR 22 - HB3 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 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 HG LEU 50 - HA TYR 77 9.75 Upper HG LEU 50 - QB TYR 77 9.75 Upper HB2 PHE 51 - HN ARG+ 78 15.50 Upper QD PHE 51 - HA LEU 57 23.25 Upper HE3 LYS+ 58 - QE TYR 77 6.00 Upper HE2 LYS+ 58 - QE TYR 77 6.00 Upper HA PHE 51 - HG3 LYS+ 58 20.50 Upper HG3 LYS+ 58 - QE TYR 77 6.00 Upper HA PHE 51 - HG2 LYS+ 58 20.50 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 HB3 LEU 28 - HA2 GLY 64 26.25 Upper QB ASN 29 - HA1 GLY 64 21.75 Upper HB2 LEU 28 - HA1 GLY 64 26.25 Upper HB2 SER 27 - HA2 GLY 64 16.25 Upper HB2 SER 27 - HA1 GLY 64 16.25 Upper HN LYS+ 66 - HG LEU 71 11.00 Upper HA SER 67 - HG LEU 71 14.75 Upper HG LEU 50 - HA VAL 73 4.50 Upper HA VAL 73 - QD TYR 77 9.50 Upper QD TYR 5 - HA ARG+ 74 8.25 Upper QD TYR 5 - HA ASP- 75 9.75 Upper HB3 ASP- 6 - HA1 GLY 76 11.75 Upper HB3 ASP- 6 - HA2 GLY 76 11.75 Upper HN GLN 49 - HB3 HIS+ 80 18.50 Upper HN GLN 49 - HB2 HIS+ 80 18.50 Upper HB2 LEU 50 - HB3 LYS+ 58 18.00 Upper HB3 LEU 50 - HB3 LYS+ 58 18.00 Upper QE TYR 5 - HA LYS+ 69 8.50 Upper HA 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 HB2 LEU 50 - QD TYR 77 9.75 Upper HN LEU 28 - HG LEU 71 3.00 Upper HB2 GLN 49 - HB3 HIS+ 80 18.50 Upper HB3 GLN 49 - HB3 HIS+ 80 18.50 Upper HB3 GLU- 36 - HA THR 42 16.25 Upper HB3 PHE 51 - QB ARG+ 78 15.50 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 5.00 Upper HB3 GLU- 8 - HA ARG+ 78 5.00 Upper HA VAL 73 - QE TYR 77 9.50 Upper HG3 GLU- 36 - HN VAL 43 18.00 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 4.25 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 HB2 ASN 12 - QG1 VAL 82 20.50 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 HB2 TYR 22 - QD1 LEU 68 4.00 Upper HB3 TYR 22 - QD1 LEU 68 4.00 Upper QG1 VAL 4 - HG3 PRO 23 21.50 Upper QG1 VAL 4 - HG2 PRO 23 21.50 Upper QB ALA 24 - HB2 LYS+ 69 11.25 Upper HA GLU- 3 - QB ALA 24 13.00 Upper HA VAL 4 - QB ALA 24 19.75 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 QD1 LEU 28 - HA2 GLY 64 26.25 Upper QD2 LEU 28 - HB2 LEU 61 9.00 Upper QD1 LEU 28 - HA LEU 61 9.00 Upper QD1 LEU 28 - HA1 GLY 64 26.25 Upper QD TYR 22 - QD2 LEU 31 7.00 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 - HN VAL 84 2.00 Upper QG2 THR 41 - HB2 ASP- 83 3.50 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 QG2 THR 41 - HB2 MET 46 6.25 Upper HB2 MET 46 - QG2 VAL 84 26.50 Upper QG2 THR 41 - HA MET 46 6.25 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 HE22 GLN 49 - QD2 LEU 57 17.25 Upper QD1 LEU 28 - HB2 LEU 61 9.00 Upper QD1 LEU 28 - HB3 LEU 61 9.00 Upper QD2 LEU 28 - HA2 GLY 64 26.25 Upper HB3 SER 27 - QB ALA 65 10.75 Upper HB2 ASP- 63 - QD2 LEU 71 7.50 Upper QD1 LEU 50 - HA1 GLY 72 5.50 Upper QD1 LEU 50 - HA2 GLY 72 5.50 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 HB2 SER 27 - QB ALA 65 10.75 Upper HA SER 45 - QG2 VAL 84 20.50 Upper QD2 LEU 28 - HA1 GLY 64 26.25 Upper HB2 SER 45 - QG2 VAL 84 20.50 Upper HB2 SER 45 - QG2 THR 85 15.00 Upper HB2 GLU- 36 - QG2 VAL 43 18.00 Upper HB3 ASP- 63 - QD2 LEU 71 7.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper QB ALA 24 - HB3 LYS+ 69 11.25 Upper QD2 LEU 28 - HA LEU 61 9.00 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 QD PHE 51 - QD2 LEU 57 23.25 Upper HN ARG+ 47 - QG1 VAL 84 20.50 Upper HA LEU 50 - QD1 ILE 79 13.75 Upper HB2 TYR 22 - QD1 LEU 31 7.00 Upper HB2 TYR 22 - QD2 LEU 31 7.00 Upper HB3 TYR 22 - QD1 LEU 31 7.00 Upper HB3 TYR 22 - QD2 LEU 31 7.00 Upper HG2 GLN 49 - QD2 LEU 57 17.25 Upper HG3 GLN 49 - QD2 LEU 57 17.25 Upper HB2 GLN 49 - QD2 LEU 57 17.25 Upper HB3 GLN 49 - QD2 LEU 57 17.25 Upper HA THR 11 - HN ALA 81 11.75 Upper HA ILE 9 - HN ILE 79 4.25 Upper HN THR 10 - HN ILE 79 5.00 Upper HN ARG+ 47 - HA ASP- 83 18.25 Upper HN GLN 49 - HA ALA 81 12.00 Upper HA VAL 4 - HN ALA 24 19.75 Upper HA GLU- 3 - HN ALA 24 13.00 Upper HN LEU 7 - HA LYS+ 21 13.25 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 9.00 Upper HN TYR 5 - HN TYR 22 13.75 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 HA ASP- 6 - HN TYR 22 10.50 Upper HA LEU 7 - HN TYR 77 8.00 Upper HN ILE 9 - HN MET 18 9.50 Upper HA THR 10 - HN MET 18 4.75 Upper HA LYS+ 69 - HN VAL 73 5.50 Upper HA LEU 68 - HN VAL 73 8.50 Upper HA ASP- 6 - HN LYS+ 21 13.00 Upper HN LEU 7 - HN LYS+ 21 13.25 Upper HN PHE 51 - HN ARG+ 78 15.50 Upper HN THR 10 - HN ALA 81 5.50 Upper HN ASP- 52 - HA LEU 57 13.75 Upper HA ASP- 30 - HN LYS+ 34 6.25 Upper HN ARG+ 47 - HN VAL 82 16.75 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 9.75 Upper HN ASN 12 - HA VAL 82 20.50 Upper HN THR 11 - HA HIS+ 80 9.25 Upper HN ASP- 52 - HN LYS+ 58 13.00 Upper HN LEU 28 - HN LYS+ 66 3.75 Upper HN GLU- 8 - HN ILE 79 3.00 Upper HN LEU 50 - HN GLY 59 5.00 Upper HN LEU 7 - HN TYR 22 10.75 Upper HN TYR 5 - HN ALA 24 14.50 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 LEU 61 2.00 Upper HA TYR 5 - HN GLY 76 7.75 Upper HA ASP- 6 - HN GLY 76 11.75 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 - HA ILE 79 12.00 Upper HN PHE 51 - HA LEU 57 23.25 Upper HA LEU 68 - HN GLY 72 10.50 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 23.25 Upper QD PHE 51 - HN LEU 57 23.25 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 13.00 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 8.50 Upper QE TYR 5 - HN VAL 73 6.50 Upper HB2 LEU 68 - HN VAL 73 8.50 Upper QD LYS+ 66 - HN LEU 71 11.00 Upper HB3 PHE 51 - HN ARG+ 78 15.50 Upper HG LEU 50 - HN ARG+ 78 11.50 Upper HN ASP- 52 - HG2 LYS+ 58 13.00 Upper HN ASP- 52 - QD LYS+ 58 13.00 Upper HG3 MET 46 - HN VAL 82 9.00 Upper HG2 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 HD22 ASN 12 - HD22 ASN 88 6.50 Upper HD21 ASN 29 - HA ALA 65 15.75 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 15.75 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 7.75 Upper HN THR 11 - HE1 HIS+ 80 9.25 Upper HN GLY 53 - QE TYR 77 5.00 Upper QD PHE 51 - HN LYS+ 58 20.50 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 10.75 Upper HD22 ASN 12 - HN ASP- 83 15.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 14.50 Upper HD22 ASN 29 - HN ALA 65 15.75 Upper HD21 ASN 29 - HN ALA 65 15.75 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 - QG GLU- 89 4.25 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 PHE 51 - QD TYR 77 13.25 Upper HN PHE 51 - QB TYR 77 13.25 Upper HN SER 67 - HG LEU 71 14.75 Upper HG LEU 7 - HN TYR 77 8.00 Upper HB3 GLN 49 - HN HIS+ 80 18.50 Upper HG2 MET 46 - HN VAL 82 9.00 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 HN PHE 51 - QB ARG+ 78 15.50 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 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 15.75 Upper HD22 ASN 29 - QB ALA 65 15.75 Upper HE21 GLN 49 - QD1 LEU 57 17.25 Upper HE21 GLN 49 - QD2 LEU 57 17.25 Upper HE22 GLN 49 - QD1 LEU 57 17.25 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 QG2 THR 10 - HN ALA 81 5.50 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HB2 LEU 68 12.00 Upper QD TYR 5 - HB VAL 73 6.50 Upper QE TYR 5 - HN ASP- 75 9.75 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper QE TYR 5 - HA ARG+ 74 8.25 Upper QE TYR 5 - HB2 LEU 68 12.00 Upper QE TYR 5 - HB VAL 73 6.50 Upper QE TYR 22 - HA 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 23.25 Upper QE PHE 51 - HB3 LEU 57 23.25 Upper QD PHE 51 - HB2 HIS+ 80 8.75 Upper QE PHE 51 - HA LEU 57 23.25 Upper QD PHE 51 - HB3 HIS+ 80 8.75 Upper HA ASP- 52 - QD TYR 77 11.25 Upper HG LEU 50 - QD TYR 77 9.75 Upper HB2 ASP- 52 - QE TYR 77 11.25 Upper QD LYS+ 58 - QE TYR 77 6.00 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 HB3 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 - QE TYR 77 11.25 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 TYR 5 - HN ASP- 75 9.75 Upper QE PHE 51 - QD2 LEU 57 23.25 Upper QE PHE 51 - QD1 LEU 57 23.25 Upper QD PHE 51 - QD1 LEU 57 23.25 Upper QG2 THR 10 - HE1 HIS+ 80 7.00 Upper QD TYR 22 - QD1 LEU 31 7.00 Upper QD TYR 5 - QB ALA 24 14.50 Upper QE 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 9.75 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 8.25 Upper QB ASP- 6 - HN LYS+ 20 6.25 Upper QB ASP- 6 - HN GLY 76 11.75 Upper QB ASP- 6 - QA GLY 76 11.75 Upper HB2 ASP- 6 - HA1 GLY 76 11.75 Upper HB2 ASP- 6 - HA2 GLY 76 11.75 Upper HN LEU 7 - QB LYS+ 20 7.25 Upper HN LEU 7 - QB LYS+ 21 13.25 Upper QB LEU 7 - QD TYR 22 10.75 Upper QB LEU 7 - QE TYR 22 10.75 Upper QQD LEU 7 - HN LYS+ 21 13.25 Upper QQD LEU 7 - HN TYR 22 10.75 Upper QQD LEU 7 - HA TYR 22 10.75 Upper QQD LEU 7 - QD TYR 22 10.75 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 8.00 Upper QQD LEU 7 - QB TYR 77 8.00 Upper QQD LEU 7 - HN ARG+ 78 4.75 Upper QQD LEU 7 - HA ARG+ 78 4.75 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 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 QB TYR 22 - QQD LEU 68 4.00 Upper HB2 TYR 22 - QD2 LEU 68 4.00 Upper HB3 TYR 22 - QD2 LEU 68 4.00 Upper QD TYR 22 - QQD LEU 31 7.00 Upper QE TYR 22 - QQD LEU 31 7.00 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 16.25 Upper QB SER 27 - QA GLY 64 16.25 Upper HB3 SER 27 - HA1 GLY 64 16.25 Upper HB3 SER 27 - HA2 GLY 64 16.25 Upper QB SER 27 - HA ALA 65 10.75 Upper QB SER 27 - QB ALA 65 10.75 Upper HN LEU 28 - QA GLY 64 26.25 Upper QB LEU 28 - QA GLY 64 26.25 Upper HG LEU 28 - QA GLY 64 26.25 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 9.00 Upper QQD LEU 28 - HA LEU 61 9.00 Upper QQD LEU 28 - QB LEU 61 9.00 Upper QD2 LEU 28 - HB3 LEU 61 9.00 Upper QQD LEU 28 - HN THR 62 7.00 Upper QQD LEU 28 - HA THR 62 7.00 Upper QQD LEU 28 - HN ASP- 63 14.50 Upper QQD LEU 28 - HN GLY 64 26.25 Upper QQD LEU 28 - QA GLY 64 26.25 Upper QQD LEU 28 - HN LYS+ 66 3.75 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 15.75 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 1.00 Upper QQG VAL 39 - HN ASP- 83 1.50 Upper QQG VAL 39 - QB ASP- 83 1.50 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 17.25 Upper QB GLN 49 - QQD LEU 57 17.25 Upper HB2 GLN 49 - QD1 LEU 57 17.25 Upper HB3 GLN 49 - QD1 LEU 57 17.25 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 17.25 Upper HG2 GLN 49 - QD1 LEU 57 17.25 Upper HG3 GLN 49 - QD1 LEU 57 17.25 Upper QE2 GLN 49 - QQD LEU 57 17.25 Upper HN LEU 50 - QQD LEU 57 21.25 Upper HN LEU 50 - QB LYS+ 58 18.00 Upper HN LEU 50 - QQD LEU 61 2.00 Upper QB LEU 50 - QB LYS+ 58 18.00 Upper HB2 LEU 50 - HB2 LYS+ 58 18.00 Upper HB3 LEU 50 - HB2 LYS+ 58 18.00 Upper QB LEU 50 - QQD LEU 61 2.00 Upper HG LEU 50 - QQG VAL 73 4.50 Upper QQD LEU 50 - QB LYS+ 58 18.00 Upper QQD LEU 50 - QA GLY 72 5.50 Upper QD2 LEU 50 - HA1 GLY 72 5.50 Upper QD2 LEU 50 - HA2 GLY 72 5.50 Upper QQD LEU 50 - HA VAL 73 4.50 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 20.50 Upper HA PHE 51 - QQD LEU 57 23.25 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 23.25 Upper QD PHE 51 - QB LYS+ 58 20.50 Upper QD PHE 51 - QB HIS+ 80 8.75 Upper QE PHE 51 - QB LEU 57 23.25 Upper QE PHE 51 - QQD LEU 57 23.25 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 14.75 Upper HA SER 67 - QQD LEU 71 14.75 Upper QB LEU 68 - HB VAL 73 8.50 Upper QB LEU 68 - QQG VAL 73 8.50 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, 1783 upper limits, 1783 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 383 466 315 619 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 27 s, f = 1.90477. Structure annealed in 28 s, f = 5.31577. Structure annealed in 26 s, f = 2.55696. Structure annealed in 26 s, f = 14.9856. Structure annealed in 27 s, f = 3.19247. Structure annealed in 28 s, f = 1.52250. Structure annealed in 27 s, f = 2.63412. Structure annealed in 27 s, f = 4.03686. Structure annealed in 26 s, f = 2.40211. Structure annealed in 26 s, f = 2.48453. Structure annealed in 28 s, f = 2.79672. Structure annealed in 27 s, f = 2.66385. Structure annealed in 27 s, f = 1.42793. Structure annealed in 27 s, f = 2.46745. Structure annealed in 28 s, f = 4.96742. Structure annealed in 27 s, f = 3.78107. Structure annealed in 26 s, f = 1.89504. Structure annealed in 26 s, f = 3.46582. Structure annealed in 27 s, f = 4.32192. Structure annealed in 27 s, f = 4.42518. Structure annealed in 27 s, f = 3.40673. Structure annealed in 28 s, f = 1.86033. Structure annealed in 28 s, f = 3.60391. Structure annealed in 27 s, f = 1.99418. Structure annealed in 26 s, f = 1.74340. Structure annealed in 26 s, f = 2.49700. Structure annealed in 27 s, f = 2.29596. Structure annealed in 27 s, f = 2.86026. Structure annealed in 28 s, f = 1.40335. Structure annealed in 28 s, f = 1.39367. Structure annealed in 27 s, f = 1.65838. Structure annealed in 28 s, f = 2.92310. Structure annealed in 26 s, f = 2.94844. Structure annealed in 26 s, f = 2.72761. Structure annealed in 27 s, f = 2.63667. Structure annealed in 28 s, f = 1.56288. Structure annealed in 27 s, f = 12.5378. Structure annealed in 27 s, f = 1.94175. Structure annealed in 28 s, f = 3.25561. Structure annealed in 27 s, f = 1.04837. Structure annealed in 26 s, f = 2.61898. Structure annealed in 26 s, f = 2.79178. Structure annealed in 27 s, f = 2.55146. Structure annealed in 27 s, f = 8.77918. Structure annealed in 27 s, f = 1.59764. Structure annealed in 28 s, f = 1.65599. Structure annealed in 27 s, f = 4.53388. Structure annealed in 28 s, f = 2.77822. Structure annealed in 26 s, f = 3.04178. Structure annealed in 26 s, f = 3.58412. Structure annealed in 27 s, f = 1.16373. Structure annealed in 27 s, f = 1.70511. Structure annealed in 27 s, f = 1.43177. Structure annealed in 27 s, f = 4.26195. Structure annealed in 27 s, f = 2.36816. Structure annealed in 27 s, f = 3.23789. Structure annealed in 26 s, f = 3.07914. Structure annealed in 26 s, f = 3.79891. Structure annealed in 27 s, f = 2.86670. Structure annealed in 27 s, f = 2.41910. Structure annealed in 27 s, f = 3.88137. Structure annealed in 28 s, f = 2.11559. Structure annealed in 28 s, f = 1.88759. Structure annealed in 28 s, f = 3.66026. Structure annealed in 26 s, f = 1.32184. Structure annealed in 27 s, f = 2.24413. Structure annealed in 27 s, f = 2.17247. Structure annealed in 27 s, f = 5.21628. Structure annealed in 27 s, f = 2.38978. Structure annealed in 27 s, f = 2.56413. Structure annealed in 27 s, f = 3.97137. Structure annealed in 28 s, f = 2.81801. Structure annealed in 26 s, f = 2.75195. Structure annealed in 26 s, f = 1.56967. Structure annealed in 27 s, f = 1.16721. Structure annealed in 27 s, f = 6.48383. Structure annealed in 28 s, f = 8.74836. Structure annealed in 27 s, f = 2.60580. Structure annealed in 28 s, f = 11.9775. Structure annealed in 28 s, f = 1.49526. Structure annealed in 27 s, f = 2.78626. Structure annealed in 27 s, f = 1.22508. Structure annealed in 27 s, f = 2.41310. Structure annealed in 27 s, f = 9.96864. Structure annealed in 27 s, f = 3.32196. Structure annealed in 28 s, f = 2.38676. Structure annealed in 28 s, f = 1.52939. Structure annealed in 28 s, f = 1.50467. Structure annealed in 26 s, f = 3.43961. Structure annealed in 27 s, f = 22.8176. Structure annealed in 27 s, f = 2.59337. Structure annealed in 27 s, f = 2.73313. Structure annealed in 27 s, f = 2.14022. Structure annealed in 27 s, f = 1.85269. Structure annealed in 28 s, f = 3.60056. Structure annealed in 27 s, f = 2.39536. Structure annealed in 26 s, f = 2.43251. Structure annealed in 26 s, f = 2.50986. Structure annealed in 27 s, f = 1.49026. Structure annealed in 27 s, f = 3.40382. 100 structures finished in 356 s (3 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 1.05 18 6.6 0.24 0 2.6 0.18 3 24.3 2.71 2 1.16 23 7.4 0.30 0 2.8 0.17 2 20.4 2.49 3 1.17 21 7.7 0.25 0 2.5 0.16 1 20.1 2.39 4 1.23 27 7.5 0.24 0 3.2 0.16 3 21.5 3.30 5 1.32 29 8.1 0.25 0 3.6 0.17 1 17.1 2.62 6 1.39 29 8.0 0.24 0 3.3 0.19 1 18.6 2.05 7 1.40 25 7.9 0.22 0 3.3 0.17 7 45.0 6.57 8 1.43 27 8.4 0.39 0 3.4 0.16 1 17.2 2.08 9 1.43 24 8.0 0.27 0 3.6 0.16 2 24.7 2.65 10 1.49 21 7.9 0.40 0 3.3 0.16 0 18.0 1.70 11 1.50 31 8.6 0.23 0 3.5 0.17 1 25.1 4.13 12 1.50 27 8.3 0.37 0 3.4 0.18 2 26.4 4.61 13 1.52 26 7.9 0.28 0 3.7 0.17 4 27.3 3.75 14 1.53 33 8.9 0.25 1 3.5 0.20 3 26.0 3.28 15 1.56 28 8.2 0.23 0 4.1 0.19 6 30.1 3.65 16 1.57 33 8.7 0.25 0 4.1 0.19 2 30.7 3.70 17 1.60 37 9.3 0.42 0 2.9 0.16 2 23.7 2.35 18 1.66 21 6.9 0.65 1 3.0 0.29 3 21.3 5.24 19 1.66 26 8.8 0.38 0 3.2 0.17 3 30.9 3.26 20 1.71 22 8.6 0.49 0 3.6 0.20 2 18.2 2.39 Ave 1.44 26 8.1 0.32 0 3.3 0.18 2 24.3 3.25 +/- 0.18 5 0.7 0.11 0 0.4 0.03 2 6.4 1.17 Min 1.05 18 6.6 0.22 0 2.5 0.16 0 17.1 1.70 Max 1.71 37 9.3 0.65 1 4.1 0.29 7 45.0 6.57 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 64 11 2 0 2 62 11 4 0 3 66 9 2 0 4 63 12 2 0 5 63 11 3 0 6 62 14 0 1 (ASP- 55) 7 62 14 1 0 8 63 11 3 0 9 61 15 1 0 10 63 13 1 0 11 62 12 2 1 (ASP- 55) 12 64 11 2 0 13 65 11 1 0 14 62 12 3 0 15 61 13 2 1 (ASP- 55) 16 62 12 3 0 17 66 10 1 0 18 64 12 1 0 19 62 15 0 0 20 64 10 3 0 all 82% 16% 2% 0% *** ERROR: Graphics file "ramachandran.grf" not found. *** FATAL ERROR: Program aborted. MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD) MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD) 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() 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() LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Feb-2004 22:17:53