27-Jan-2004 14:56:00 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, 926 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 1414 not found in chemical shift list. *** WARNING: Assignment of peak 1457 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 2360 not found in chemical shift list. *** WARNING: Assignment of peak 2361 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. Peak list "c13no.peaks" read, 2644 peaks, 2301 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 4 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.013 0.413 14 HB3 TYR 22 2.265 2.261 0.043 13 HN LYS+ 33 7.672 7.679 0.032 8 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 19 HN ARG+ 47 9.062 9.062 0.031 11 CA GLN 49 54.452 54.486 28.762 4 HB2 ASP- 52 2.694 2.693 0.284 9 HB3 LYS+ 58 1.447 1.445 0.069 12 9 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 295 3 41.410 CG2 VAL 38 308 1 -0.101 QG2 THR 10 308 2 -0.172 QG2 THR 10 362 3 41.086 CG2 VAL 38 465 1 -0.413 QG2 THR 10 465 2 -0.277 QG2 THR 10 466 1 0.330 QG2 THR 10 466 2 -0.277 QG2 THR 10 675 3 -28.762 CA GLN 49 1737 1 0.032 HN LYS+ 33 1814 1 -0.033 QG1 VAL 43 2057 1 0.031 HN ARG+ 47 2137 1 0.284 HB2 ASP- 52 2251 1 0.282 HB2 ASP- 52 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 19 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 926 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 600 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 1605 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. Peak list "n15no.peaks" read, 1709 peaks, 1220 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 23 1 -0.348 QG2 THR 10 193 1 -0.032 HG2 GLU- 19 648 1 -0.291 QG2 THR 10 927 1 -0.127 QG2 THR 10 1037 1 -0.041 QG1 VAL 82 1244 1 -0.049 QG2 THR 10 1269 1 0.180 QG2 THR 10 1272 1 -0.143 QG2 THR 10 1306 1 0.301 HB2 ASP- 52 1345 1 0.140 HB3 LYS+ 58 1347 1 -0.126 HB3 LYS+ 58 1371 1 0.150 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 1951 1 0.137 HB3 LYS+ 58 1952 1 -0.069 HB3 LYS+ 58 18 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 926 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. Peak list "c13noar.peaks" read, 221 peaks, 151 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 HA PHE 51 5.140 5.168 0.031 2 HB2 ASP- 52 2.694 3.012 0.318 1 HB3 LYS+ 58 1.447 1.291 0.156 1 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 123 1 0.030 HD3 PRO 23 150 1 0.031 HA PHE 51 169 1 -0.156 HB3 LYS+ 58 176 1 0.318 HB2 ASP- 52 206 1 0.050 QG2 THR 10 5 deviations larger than tolerance. - celeg: read prot ./celeg.prot Chemical shift list "./celeg.prot" read, 926 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 1414 not found in chemical shift list. *** WARNING: Assignment of peak 1457 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 2360 not found in chemical shift list. *** WARNING: Assignment of peak 2361 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. Peak list "./c13no.peaks" read, 2301 peaks, 2301 assignments. - celeg: peaks set volume=abs(volume) Volume of 2301 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.013 0.413 14 HB3 TYR 22 2.265 2.261 0.043 12 HN LYS+ 33 7.672 7.679 0.032 8 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 17 HN ARG+ 47 9.062 9.062 0.031 11 CA GLN 49 54.452 54.486 28.762 4 HB2 ASP- 52 2.694 2.693 0.284 9 HB3 LYS+ 58 1.447 1.445 0.069 12 9 shifts with spread larger than tolerance. - celeg: caliba bb=4.5E+06 dmax=5.5 Calibration class: backbone 699 of 2301 peaks, 699 of 2301 assignments selected. Calibration function: 4.50E+06 * 1/d**6 609 upper limits added, 5 at lower, 1 at upper limit, average 3.47 A. Calibration class: side-chain 926 of 2301 peaks, 926 of 2301 assignments selected. 926 of 2301 peaks, 926 of 2301 assignments selected. Calibration function: 7.81E+05 * 1/d**4 730 upper limits added, 52 at lower, 150 at upper limit, average 4.58 A. Calibration class: methyl 676 of 2301 peaks, 676 of 2301 assignments selected. Calibration function: 2.60E+05 * 1/d**4 622 upper limits added, 25 at lower, 34 at upper limit, average 4.96 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1961 upper limits, 1961 assignments. - celeg: distance delete 1961 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 600 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 1605 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. Peak list "./n15no.peaks" read, 1220 peaks, 1220 assignments. - celeg: peaks set volume=abs(volume) Volume of 1220 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 shifts with spread larger than tolerance. - celeg: caliba bb=1.0E+07 dmax=5.5 Calibration class: backbone 730 of 1220 peaks, 730 of 1220 assignments selected. Calibration function: 1.00E+07 * 1/d**6 642 upper limits added, 1 at lower, 0 at upper limit, average 3.64 A. Calibration class: side-chain 308 of 1220 peaks, 308 of 1220 assignments selected. 308 of 1220 peaks, 308 of 1220 assignments selected. Calibration function: 1.74E+06 * 1/d**4 296 upper limits added, 9 at lower, 160 at upper limit, average 5.40 A. Calibration class: methyl 182 of 1220 peaks, 182 of 1220 assignments selected. Calibration function: 5.79E+05 * 1/d**4 182 upper limits added, 0 at lower, 59 at upper limit, average 5.71 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1120 upper limits, 1120 assignments. - celeg: distance delete 1120 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 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. Peak list "./c13noar.peaks" read, 151 peaks, 151 assignments. - celeg: peaks set volume=abs(volume) Volume of 151 peaks set. - celeg: caliba bb=6.0E+06 dmax=6.0 Calibration class: backbone 1 of 151 peaks, 1 of 151 assignments selected. Calibration function: 6.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 131 of 151 peaks, 131 of 151 assignments selected. 131 of 151 peaks, 131 of 151 assignments selected. Calibration function: 1.04E+06 * 1/d**4 119 upper limits added, 0 at lower, 34 at upper limit, average 7.30 A. Calibration class: methyl 19 of 151 peaks, 19 of 151 assignments selected. Calibration function: 3.47E+05 * 1/d**4 19 upper limits added, 0 at lower, 5 at upper limit, average 7.69 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 138 upper limits, 138 assignments. - celeg: distance delete 138 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1961 upper limits, 1961 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1120 upper limits, 1120 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 138 upper limits, 138 assignments. - celeg: distance modify Number of modified constraints: 1803 - celeg: distance check Distance constraint Score Upper HA PHE 51 - HA LEU 57 25.75 Upper HA VAL 4 - HA PRO 23 18.75 Upper HA ASP- 6 - HA LYS+ 21 15.25 Upper HN TYR 5 - HA ALA 24 13.00 Upper HA GLU- 36 - HN THR 41 8.00 Upper HA GLU- 36 - HN GLY 40 7.00 Upper HN ASN 29 - HA1 GLY 64 21.00 Upper HN ASN 29 - HA2 GLY 64 21.00 Upper HN GLU- 8 - HA ARG+ 78 3.25 Upper HN THR 10 - HA HIS 80 6.50 Upper HA ILE 48 - HA ALA 81 14.25 Upper HA ASP- 52 - HA TYR 77 11.75 Upper HA TYR 5 - HA ASP- 75 15.25 Upper HB2 LEU 68 - HB VAL 73 8.75 Upper HG LEU 68 - HB VAL 73 8.75 Upper QD TYR 5 - HB3 LEU 68 11.00 Upper HA ALA 24 - HB2 LEU 68 14.00 Upper HA ALA 24 - HB3 LEU 68 14.00 Upper HA2 GLY 25 - HB2 SER 67 15.50 Upper HA2 GLY 25 - HB3 SER 67 15.50 Upper HA1 GLY 25 - HB3 SER 67 15.50 Upper HA1 GLY 25 - HB2 SER 67 15.50 Upper HB VAL 4 - QG LYS+ 21 15.50 Upper HB VAL 4 - QD LYS+ 21 15.50 Upper HB ILE 9 - QG MET 18 8.00 Upper HB ILE 9 - HN MET 18 8.00 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 8.00 Upper HA ASP- 6 - HB2 LYS+ 21 15.25 Upper HA ASP- 6 - HB3 LYS+ 21 15.25 Upper HA ASP- 6 - QG LYS+ 21 15.25 Upper HA ASP- 6 - QD LYS+ 21 15.25 Upper HN LEU 7 - QG LYS+ 21 16.75 Upper HA ALA 24 - HG LEU 68 14.00 Upper QE TYR 5 - HA ALA 24 13.00 Upper QD TYR 5 - HA ALA 24 13.00 Upper HG2 MET 26 - HN LEU 31 4.25 Upper HG3 MET 26 - HN LEU 31 4.25 Upper HB3 LEU 28 - HA1 GLY 64 23.75 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 QE TYR 22 - HD2 LYS+ 34 9.50 Upper HG2 GLU- 36 - HA THR 42 14.25 Upper HG3 GLU- 36 - HA THR 42 14.25 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 6.75 Upper HB2 GLN 49 - HB2 HIS 80 19.50 Upper HB2 GLN 49 - HD2 HIS 80 19.50 Upper HG LEU 50 - HA TYR 77 9.75 Upper HG LEU 50 - HA VAL 73 3.50 Upper HB3 PHE 51 - QB ARG+ 78 15.75 Upper HA PHE 51 - QE TYR 77 13.75 Upper HB2 PHE 51 - HN ARG+ 78 15.75 Upper QD PHE 51 - HA LEU 57 25.75 Upper HE3 LYS+ 58 - QE TYR 77 5.00 Upper QD LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - QD LYS+ 58 13.75 Upper HA PHE 51 - HG3 LYS+ 58 22.50 Upper HG3 LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - HG3 LYS+ 58 13.75 Upper HA PHE 51 - HG2 LYS+ 58 22.50 Upper HG2 LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - HG2 LYS+ 58 13.75 Upper HN ILE 48 - HG3 GLU- 60 5.50 Upper QB ASN 29 - HA2 GLY 64 21.00 Upper HB2 LEU 28 - HA2 GLY 64 23.75 Upper HB3 LEU 28 - HA2 GLY 64 23.75 Upper QB ASN 29 - HA1 GLY 64 21.00 Upper HB2 LEU 28 - HA1 GLY 64 23.75 Upper HB2 SER 27 - HA2 GLY 64 11.50 Upper HB2 SER 27 - HA1 GLY 64 11.50 Upper HD22 ASN 29 - HA1 GLY 64 21.00 Upper HD21 ASN 29 - HA ALA 65 16.25 Upper HB2 PHE 51 - QB ARG+ 78 15.75 Upper HN LYS+ 66 - HG LEU 71 11.75 Upper HA SER 67 - HG LEU 71 15.25 Upper HA VAL 73 - QD TYR 77 7.25 Upper QD TYR 5 - HB VAL 73 7.00 Upper HB3 LEU 68 - HB VAL 73 8.75 Upper QD TYR 5 - HB2 ASP- 75 15.25 Upper HN ASP- 6 - HB2 ASP- 75 14.00 Upper QD TYR 5 - HB3 ASP- 75 15.25 Upper HN ASP- 6 - HB3 ASP- 75 14.00 Upper QD TYR 5 - HA ASP- 75 15.25 Upper HB3 ASP- 6 - HA1 GLY 76 16.50 Upper HB3 ASP- 6 - HA2 GLY 76 16.50 Upper HG LEU 50 - QB TYR 77 9.75 Upper QD PHE 51 - HB2 HIS 80 8.75 Upper HN GLN 49 - HB3 HIS 80 19.50 Upper HN GLN 49 - HB2 HIS 80 19.50 Upper HB2 GLN 49 - HB3 HIS 80 19.50 Upper HB3 GLN 49 - HB3 HIS 80 19.50 Upper HB3 GLN 49 - HB2 HIS 80 19.50 Upper HB2 LEU 50 - HB3 LYS+ 58 18.50 Upper HB3 LEU 50 - HB3 LYS+ 58 18.50 Upper QE TYR 5 - HA LYS+ 69 8.50 Upper HA ASP- 52 - QD TYR 77 11.75 Upper HA ASP- 52 - QE TYR 77 11.75 Upper HB3 ASP- 52 - QE TYR 77 11.75 Upper HB2 ASP- 52 - QE TYR 77 11.75 Upper HG LEU 50 - HA ILE 79 14.00 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper HG3 GLU- 3 - QB ALA 24 12.00 Upper HA GLU- 3 - QB ALA 24 12.00 Upper QG2 VAL 4 - HA PRO 23 18.75 Upper QG1 VAL 4 - HA PRO 23 18.75 Upper QG2 VAL 4 - QD LYS+ 21 15.50 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 3.00 Upper QG2 THR 11 - HA VAL 39 4.50 Upper QG2 THR 11 - HA HIS 80 8.75 Upper QG2 THR 11 - HN ALA 81 11.50 Upper HB2 ASN 12 - QG1 VAL 82 18.50 Upper QG2 ILE 9 - QG MET 18 8.00 Upper QG2 ILE 9 - QB MET 18 8.00 Upper QG1 VAL 4 - HB2 LYS+ 21 15.50 Upper QG1 VAL 4 - HB3 LYS+ 21 15.50 Upper QG1 VAL 4 - QD LYS+ 21 15.50 Upper QD1 LEU 7 - HB2 TYR 22 16.75 Upper QD1 LEU 7 - HB3 TYR 22 16.75 Upper QG1 VAL 4 - HG3 PRO 23 18.75 Upper QG1 VAL 4 - HG2 PRO 23 18.75 Upper QB ALA 24 - HB3 LYS+ 69 10.75 Upper QB GLU- 3 - QB ALA 24 12.00 Upper QB ALA 24 - HB2 LYS+ 69 10.75 Upper HG2 GLU- 3 - QB ALA 24 12.00 Upper HA VAL 4 - QB ALA 24 17.00 Upper QE TYR 5 - QB ALA 24 13.00 Upper QD TYR 5 - QB ALA 24 13.00 Upper HN TYR 5 - QB ALA 24 13.00 Upper HG2 MET 26 - QD1 LEU 68 18.00 Upper HG2 MET 26 - QD2 LEU 68 18.00 Upper HB2 MET 26 - QD1 LEU 68 18.00 Upper HB3 MET 26 - QD1 LEU 68 18.00 Upper HB3 MET 26 - QD2 LEU 68 18.00 Upper QD1 LEU 28 - HA2 GLY 64 23.75 Upper QD2 LEU 28 - HA2 GLY 64 23.75 Upper QD2 LEU 28 - HB2 LEU 61 7.00 Upper HB2 GLU- 36 - QG1 VAL 43 17.00 Upper HA GLU- 36 - QG2 THR 41 8.00 Upper HB3 GLU- 36 - QG1 VAL 43 17.00 Upper HG3 GLU- 36 - QG2 VAL 43 17.00 Upper HG2 GLU- 36 - QG1 VAL 43 17.00 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 QG2 THR 41 - HA MET 46 6.25 Upper HB2 SER 45 - QG2 THR 85 15.00 Upper HB2 SER 45 - QG1 VAL 84 20.50 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 25.50 Upper QG2 THR 41 - HB2 MET 46 6.25 Upper HB2 MET 46 - QG2 VAL 84 25.50 Upper HD3 ARG+ 47 - QG1 VAL 82 16.75 Upper HD3 ARG+ 47 - QG2 VAL 84 18.50 Upper HD2 ARG+ 47 - QG2 VAL 84 18.50 Upper HD2 ARG+ 47 - QG1 VAL 82 16.75 Upper HB3 ARG+ 47 - QG2 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 82 16.75 Upper HB2 ARG+ 47 - QG2 VAL 84 18.50 Upper HB2 ARG+ 47 - QG1 VAL 82 16.75 Upper QD1 ILE 48 - QB ALA 81 14.25 Upper HE3 LYS+ 32 - QD1 ILE 48 4.00 Upper HE2 LYS+ 32 - QD1 ILE 48 4.00 Upper HA LYS+ 32 - QD1 ILE 48 4.00 Upper QG2 ILE 48 - HG LEU 61 6.75 Upper QG2 ILE 48 - HA ALA 81 14.25 Upper QD1 ILE 48 - HN VAL 82 11.00 Upper QD1 ILE 48 - HN ALA 81 14.25 Upper QG2 ILE 48 - HN LEU 61 6.75 Upper QG2 ILE 48 - HN HIS 80 11.25 Upper HG LEU 50 - QD1 ILE 79 14.00 Upper HE22 GLN 49 - QD1 LEU 57 12.50 Upper QE PHE 51 - QD1 LEU 57 25.75 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 25.75 Upper HE21 GLN 49 - QD2 LEU 57 12.50 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 7.00 Upper QD1 LEU 28 - HB3 LEU 61 7.00 Upper QD2 LEU 28 - HA1 GLY 64 23.75 Upper QD1 LEU 28 - HA1 GLY 64 23.75 Upper HD21 ASN 29 - QB ALA 65 16.25 Upper HB3 ASP- 63 - QD2 LEU 71 6.00 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 14.00 Upper HA LEU 50 - QD1 ILE 79 14.00 Upper QD1 ILE 48 - HA ALA 81 14.25 Upper HB3 ASN 12 - QG1 VAL 82 18.50 Upper HD22 ASN 12 - QG1 VAL 82 18.50 Upper HB3 SER 45 - QG2 VAL 84 20.50 Upper HB3 SER 45 - QG2 THR 85 15.00 Upper HA SER 45 - QG2 VAL 84 20.50 Upper HN LEU 50 - QG2 ILE 79 14.00 Upper HB2 ASP- 63 - QD2 LEU 71 6.00 Upper HB2 SER 45 - QG2 VAL 84 20.50 Upper HB3 SER 45 - QG1 VAL 84 20.50 Upper HB2 GLU- 36 - QG2 VAL 43 17.00 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper HA THR 11 - HN ALA 81 11.50 Upper HA LEU 50 - HN HIS 80 15.00 Upper HA ILE 9 - HN ILE 79 3.00 Upper HN THR 10 - HN ILE 79 3.25 Upper HN ARG+ 47 - HA ASP- 83 17.25 Upper HN ARG+ 47 - HA ALA 81 10.50 Upper HN GLN 49 - HA ALA 81 12.50 Upper HA VAL 4 - HN ALA 24 17.00 Upper HA GLU- 3 - HN ALA 24 12.00 Upper HN LEU 7 - HA LYS+ 21 16.75 Upper HN LEU 7 - HN LYS+ 20 8.25 Upper HN LEU 7 - HA LYS+ 20 8.25 Upper HA GLU- 8 - HN LYS+ 20 7.00 Upper HN ILE 9 - HN LYS+ 20 7.00 Upper HN ASP- 6 - HA ASP- 75 14.00 Upper HN ASP- 6 - HN TYR 77 8.75 Upper HN TYR 5 - HN TYR 22 14.00 Upper HN TYR 5 - HA PRO 23 13.75 Upper HA MET 46 - HN VAL 84 25.50 Upper HN ARG+ 47 - HN VAL 84 18.50 Upper HN MET 26 - HN LEU 68 18.00 Upper HA ASP- 6 - HN TYR 22 13.75 Upper HA LEU 7 - HN TYR 77 9.50 Upper HN ILE 9 - HN MET 18 8.00 Upper HA THR 10 - HN MET 18 4.25 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 15.25 Upper HN LEU 7 - HN LYS+ 21 16.75 Upper HN THR 10 - HN ALA 81 5.25 Upper HN ASP- 52 - HA LEU 57 15.50 Upper HA ASP- 30 - HN LYS+ 34 6.00 Upper HN ARG+ 47 - HN VAL 82 16.75 Upper HA ALA 24 - HN LYS+ 69 10.75 Upper HA ALA 24 - HN LEU 68 14.00 Upper HA LEU 28 - HN LYS+ 32 7.75 Upper HA PHE 51 - HN GLN 56 13.25 Upper HA TYR 5 - HN ASP- 75 15.25 Upper HN ASN 12 - HA VAL 82 18.50 Upper HA LEU 7 - HN GLY 76 10.50 Upper HN THR 11 - HA HIS 80 8.75 Upper HN GLY 53 - HA TYR 77 7.00 Upper HA PHE 51 - HN LYS+ 58 22.50 Upper HN ASP- 52 - HN LYS+ 58 13.75 Upper HN LEU 28 - HN LYS+ 66 4.25 Upper HN GLU- 8 - HN ILE 79 2.00 Upper HN LEU 50 - HN GLY 59 7.00 Upper HN LEU 7 - HN TYR 22 16.75 Upper HN TYR 5 - HN ALA 24 13.00 Upper HN VAL 4 - HN ALA 24 17.00 Upper HN THR 11 - HN ALA 81 11.50 Upper HN MET 46 - HN VAL 84 25.50 Upper HN SER 45 - HN VAL 84 20.50 Upper HN ILE 48 - HN LEU 61 6.75 Upper HN GLN 49 - HN HIS 80 19.50 Upper HN LEU 50 - HN LYS+ 58 18.50 Upper HN LEU 50 - HN LEU 61 2.75 Upper HA PHE 51 - HN LEU 57 25.75 Upper HA TYR 5 - HN GLY 76 11.50 Upper HA ASP- 6 - HN GLY 76 16.50 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 17.00 Upper HA LEU 35 - HN VAL 39 8.00 Upper HA LEU 68 - HN GLY 72 11.50 Upper HN PHE 51 - HN ARG+ 78 15.75 Upper HN PHE 51 - HA ILE 79 12.00 Upper HN PHE 51 - HA LEU 57 25.75 Upper HA PHE 51 - HN GLY 59 7.50 Upper HN ILE 9 - HA GLU- 19 8.00 Upper HN GLY 25 - HB2 SER 67 15.50 Upper HN GLY 25 - HB3 SER 67 15.50 Upper QB GLU- 3 - HN GLY 25 5.00 Upper HB THR 11 - HN ALA 81 11.50 Upper QD PHE 51 - HN HIS 80 8.75 Upper HB2 GLN 49 - HN HIS 80 19.50 Upper QE PHE 51 - HN LEU 57 25.75 Upper QD PHE 51 - HN LEU 57 25.75 Upper HN GLN 49 - HD2 HIS 80 19.50 Upper QB GLU- 3 - HN ALA 24 12.00 Upper QE TYR 5 - HN ALA 24 13.00 Upper HN ILE 48 - HG2 GLU- 60 5.50 Upper HN ASP- 6 - QG LYS+ 21 15.25 Upper HN TYR 5 - QG LYS+ 21 13.50 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 17.00 Upper HB3 LEU 68 - HN VAL 73 8.75 Upper QE TYR 5 - HN VAL 73 7.00 Upper HB2 LEU 68 - HN VAL 73 8.75 Upper QD LYS+ 66 - HN LEU 71 11.75 Upper HB3 PHE 51 - HN ARG+ 78 15.75 Upper HG LEU 50 - HN ARG+ 78 11.50 Upper HG3 MET 46 - HN VAL 82 9.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper QD PHE 51 - HN GLN 56 13.25 Upper QD TYR 5 - HN ASP- 75 15.25 Upper QE TYR 5 - HN ASP- 75 15.25 Upper HG2 GLU- 36 - HN VAL 43 17.00 Upper HG3 GLU- 36 - HN VAL 43 17.00 Upper HN ASN 12 - HE1 HIS 80 6.50 Upper HG3 GLU- 36 - HN THR 41 8.00 Upper HD21 ASN 29 - HA1 GLY 64 21.00 Upper HD21 ASN 29 - HA2 GLY 64 21.00 Upper HD22 ASN 29 - HA ALA 65 16.25 Upper HD22 ASN 29 - HA2 GLY 64 21.00 Upper HB3 ASP- 6 - HN GLY 76 16.50 Upper HB2 ASP- 6 - HN GLY 76 16.50 Upper HG LEU 7 - HN GLY 76 10.50 Upper QD TYR 5 - HN GLY 76 11.50 Upper HG LEU 28 - HN GLY 64 23.75 Upper HE21 GLN 49 - QB GLU- 60 5.50 Upper HE22 GLN 49 - QB GLU- 60 5.50 Upper HN GLY 53 - QD TYR 77 7.00 Upper QD PHE 51 - HN LYS+ 58 22.50 Upper HD22 ASN 12 - HN ASP- 83 11.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HN LEU 7 - QD TYR 22 16.75 Upper HD21 ASN 12 - HN ASP- 83 11.25 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 13.00 Upper HD22 ASN 29 - HN ALA 65 16.25 Upper HD21 ASN 29 - HN ALA 65 16.25 Upper QD PHE 51 - HN ASP- 55 3.25 Upper QD TYR 5 - HN LEU 68 11.00 Upper QE TYR 5 - HN LEU 68 11.00 Upper QD TYR 5 - HN LYS+ 69 8.50 Upper QE TYR 5 - HN ASP- 70 2.00 Upper QD TYR 5 - HN VAL 73 7.00 Upper QD PHE 51 - HN ARG+ 78 15.75 Upper HN ASN 12 - HB VAL 82 18.50 Upper HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HB VAL 82 18.50 Upper HD22 ASN 12 - HB VAL 82 18.50 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HB2 TYR 5 - HN TYR 22 14.00 Upper HB3 TYR 5 - HN TYR 22 14.00 Upper HG2 GLU- 36 - HN THR 41 8.00 Upper HN PHE 51 - QD TYR 77 13.75 Upper HN PHE 51 - QB TYR 77 13.75 Upper HN ALA 65 - HG LEU 71 4.50 Upper HN SER 67 - HG LEU 71 15.25 Upper HG LEU 7 - HN TYR 77 9.50 Upper HB3 GLN 49 - HN HIS 80 19.50 Upper HN PHE 51 - QB ARG+ 78 15.75 Upper QG2 THR 10 - HN ALA 81 5.25 Upper HN GLU- 3 - QB ALA 24 12.00 Upper QD1 ILE 9 - HN LYS+ 20 7.00 Upper QG2 ILE 9 - HN MET 18 8.00 Upper QG2 THR 41 - HN MET 46 6.25 Upper QB ALA 24 - HN LYS+ 69 10.75 Upper QG2 THR 11 - HN VAL 39 4.50 Upper QG2 THR 41 - HN SER 45 5.25 Upper HD21 ASN 12 - QG1 VAL 82 18.50 Upper HD22 ASN 12 - QG2 VAL 39 5.50 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 HD22 ASN 29 - QB ALA 65 16.25 Upper QG2 THR 10 - HN THR 14 3.50 Upper HD21 ASN 12 - QG2 VAL 39 5.50 Upper HN GLN 49 - QB ALA 81 12.50 Upper HN PHE 51 - QD1 ILE 79 12.00 Upper QB ALA 24 - HN ASP- 70 3.25 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper QD TYR 5 - HA ARG+ 74 10.75 Upper QD TYR 5 - HB2 LEU 68 11.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper HN GLY 53 - QE TYR 77 7.00 Upper QE TYR 5 - HA ARG+ 74 10.75 Upper QE TYR 5 - HB2 LEU 68 11.00 Upper QE TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HB3 LEU 68 11.00 Upper QE TYR 22 - HA LYS+ 34 9.50 Upper QE TYR 22 - HD3 LYS+ 34 9.50 Upper QD PHE 51 - HA GLN 56 13.25 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 25.75 Upper QE PHE 51 - HB3 LEU 57 25.75 Upper QE PHE 51 - HA LEU 57 25.75 Upper QD PHE 51 - HB3 HIS 80 8.75 Upper HG LEU 50 - QD TYR 77 9.75 Upper HA1 GLY 53 - QE TYR 77 7.00 Upper HA2 GLY 53 - QE TYR 77 7.00 Upper HA VAL 73 - QE TYR 77 7.25 Upper HE2 LYS+ 58 - QE TYR 77 5.00 Upper HB3 ASN 12 - HE1 HIS 80 6.50 Upper HB3 GLN 49 - HD2 HIS 80 19.50 Upper HA GLN 49 - HD2 HIS 80 19.50 Upper HB2 ASN 12 - HE1 HIS 80 6.50 Upper HA ASN 12 - HE1 HIS 80 6.50 Upper HA THR 11 - HE1 HIS 80 8.75 Upper QD PHE 51 - QD2 LEU 57 25.75 Upper QD PHE 51 - QD1 LEU 57 25.75 Upper QG2 THR 10 - HE1 HIS 80 6.50 Upper QG GLU- 3 - QB ALA 24 12.00 Upper QQG VAL 4 - HN LYS+ 21 15.50 Upper QQG VAL 4 - HA LYS+ 21 15.50 Upper QQG VAL 4 - QB LYS+ 21 15.50 Upper QG2 VAL 4 - HB2 LYS+ 21 15.50 Upper QG2 VAL 4 - HB3 LYS+ 21 15.50 Upper QQG VAL 4 - QG LYS+ 21 15.50 Upper QQG VAL 4 - QD LYS+ 21 15.50 Upper QQG VAL 4 - HN TYR 22 17.00 Upper QQG VAL 4 - HA TYR 22 17.00 Upper QQG VAL 4 - HA PRO 23 18.75 Upper QQG VAL 4 - QG PRO 23 18.75 Upper QG2 VAL 4 - HG2 PRO 23 18.75 Upper QG2 VAL 4 - HG3 PRO 23 18.75 Upper QQG VAL 4 - QD PRO 23 18.75 Upper QQG VAL 4 - HN ALA 24 17.00 Upper HN TYR 5 - QB TYR 22 14.00 Upper HN TYR 5 - QQD LEU 68 11.00 Upper HA TYR 5 - QB ASP- 75 15.25 Upper QD TYR 5 - QQD LEU 68 11.00 Upper QD TYR 5 - QQG VAL 73 7.00 Upper QD TYR 5 - QB ASP- 75 15.25 Upper QE TYR 5 - QB LEU 68 11.00 Upper QE TYR 5 - QQD LEU 68 11.00 Upper QE TYR 5 - QQG VAL 73 7.00 Upper QE TYR 5 - QD ARG+ 74 10.75 Upper QE TYR 5 - QB ASP- 75 15.25 Upper QB ASP- 6 - HN LYS+ 20 7.00 Upper QB ASP- 6 - HN GLY 76 16.50 Upper QB ASP- 6 - QA GLY 76 16.50 Upper HB2 ASP- 6 - HA1 GLY 76 16.50 Upper HB2 ASP- 6 - HA2 GLY 76 16.50 Upper HN LEU 7 - QB LYS+ 20 8.25 Upper HN LEU 7 - QB LYS+ 21 16.75 Upper QB LEU 7 - HN LYS+ 20 8.25 Upper QB LEU 7 - QD TYR 22 16.75 Upper QB LEU 7 - QE TYR 22 16.75 Upper QQD LEU 7 - HN LYS+ 21 16.75 Upper QQD LEU 7 - HN TYR 22 16.75 Upper QQD LEU 7 - HA TYR 22 16.75 Upper QQD LEU 7 - QB TYR 22 16.75 Upper QD2 LEU 7 - HB2 TYR 22 16.75 Upper QD2 LEU 7 - HB3 TYR 22 16.75 Upper QQD LEU 7 - QD TYR 22 16.75 Upper QQD LEU 7 - QE TYR 22 16.75 Upper QQD LEU 7 - HA ASP- 75 5.25 Upper QQD LEU 7 - HN GLY 76 10.50 Upper QQD LEU 7 - HN TYR 77 9.50 Upper QQD LEU 7 - QB TYR 77 9.50 Upper QQD LEU 7 - QD TYR 77 9.50 Upper QQD LEU 7 - HN ARG+ 78 4.50 Upper QQD LEU 7 - HA ARG+ 78 4.50 Upper HN ILE 9 - QB LYS+ 20 7.00 Upper QG1 ILE 9 - HN MET 18 8.00 Upper QG1 ILE 9 - HN LYS+ 20 7.00 Upper QG1 ILE 9 - QB LYS+ 20 7.00 Upper QG1 ILE 9 - QG LYS+ 20 7.00 Upper QD1 ILE 9 - QB LYS+ 20 7.00 Upper HN THR 10 - QB HIS 80 6.50 Upper HB THR 11 - QQG VAL 38 3.25 Upper QG2 THR 11 - QQG VAL 38 3.25 Upper HN ASN 12 - QQG VAL 82 18.50 Upper QB ASN 12 - HE1 HIS 80 6.50 Upper QB ASN 12 - QQG VAL 82 18.50 Upper HB2 ASN 12 - QG2 VAL 82 18.50 Upper HB3 ASN 12 - QG2 VAL 82 18.50 Upper QD2 ASN 12 - QQG VAL 39 5.50 Upper HD21 ASN 12 - QG1 VAL 39 5.50 Upper HD22 ASN 12 - QG1 VAL 39 5.50 Upper QD2 ASN 12 - HA VAL 82 18.50 Upper QD2 ASN 12 - QQG VAL 82 18.50 Upper HD21 ASN 12 - QG2 VAL 82 18.50 Upper HD22 ASN 12 - QG2 VAL 82 18.50 Upper QD2 ASN 12 - HN ASP- 83 11.25 Upper QD2 ASN 12 - QB ASP- 83 11.25 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 9.00 Upper HA ALA 13 - QD2 ASN 88 5.00 Upper QD TYR 22 - QQD LEU 31 1.00 Upper QE TYR 22 - QQD LEU 31 1.00 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 14.00 Upper HN ALA 24 - QQD LEU 68 14.00 Upper HA ALA 24 - QB LEU 68 14.00 Upper HA ALA 24 - QQD LEU 68 14.00 Upper HA ALA 24 - QB LYS+ 69 10.75 Upper QB ALA 24 - QB LYS+ 69 10.75 Upper HN GLY 25 - QB SER 67 15.50 Upper HN GLY 25 - QB LEU 68 19.75 Upper HN GLY 25 - QQD LEU 68 19.75 Upper QA GLY 25 - HA SER 67 15.50 Upper QA GLY 25 - QB SER 67 15.50 Upper QA GLY 25 - HN LEU 68 19.75 Upper QA GLY 25 - HN LYS+ 69 10.25 Upper HN MET 26 - QB SER 67 12.50 Upper HN MET 26 - QB LEU 68 18.00 Upper HN MET 26 - QQD LEU 68 18.00 Upper QB MET 26 - HG LEU 68 18.00 Upper QB MET 26 - QQD LEU 68 18.00 Upper HB2 MET 26 - QD2 LEU 68 18.00 Upper QG MET 26 - HN LEU 31 4.25 Upper QG MET 26 - QB LEU 31 4.25 Upper QG MET 26 - QQD LEU 68 18.00 Upper HG3 MET 26 - QD1 LEU 68 18.00 Upper HG3 MET 26 - QD2 LEU 68 18.00 Upper HN SER 27 - QQD LEU 68 7.25 Upper QB SER 27 - QA GLY 64 11.50 Upper HB3 SER 27 - HA1 GLY 64 11.50 Upper HB3 SER 27 - HA2 GLY 64 11.50 Upper HN LEU 28 - QA GLY 64 23.75 Upper QB LEU 28 - QA GLY 64 23.75 Upper QB LEU 28 - HN LYS+ 66 4.25 Upper HG LEU 28 - QA GLY 64 23.75 Upper QQD LEU 28 - HN LYS+ 32 7.75 Upper QQD LEU 28 - HN LEU 61 7.00 Upper QQD LEU 28 - HA LEU 61 7.00 Upper QQD LEU 28 - QB LEU 61 7.00 Upper QD2 LEU 28 - HB3 LEU 61 7.00 Upper QQD LEU 28 - HN THR 62 5.00 Upper QQD LEU 28 - HA THR 62 5.00 Upper QQD LEU 28 - HN ASP- 63 12.00 Upper QQD LEU 28 - HN GLY 64 23.75 Upper QQD LEU 28 - QA GLY 64 23.75 Upper QQD LEU 28 - HN ALA 65 16.00 Upper QQD LEU 28 - HN LYS+ 66 4.25 Upper QQD LEU 28 - QQD LEU 71 0.00 Upper HN ASN 29 - QA GLY 64 21.00 Upper QD2 ASN 29 - HN GLY 64 21.00 Upper QD2 ASN 29 - QA GLY 64 21.00 Upper QD2 ASN 29 - HA ALA 65 16.25 Upper HA LEU 31 - QQD LEU 35 8.50 Upper QQD LEU 31 - HN LEU 35 8.50 Upper QQD LEU 31 - HG LEU 35 8.50 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 4.00 Upper QE LYS+ 32 - QD1 ILE 48 4.00 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 8.75 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 17.00 Upper QB GLU- 36 - HA THR 42 14.25 Upper QB GLU- 36 - HN VAL 43 17.00 Upper QB GLU- 36 - QQG VAL 43 17.00 Upper HB3 GLU- 36 - QG2 VAL 43 17.00 Upper QG GLU- 36 - HN GLY 40 7.00 Upper QG GLU- 36 - QG2 THR 41 8.00 Upper QG GLU- 36 - HN THR 42 14.25 Upper QG GLU- 36 - HA THR 42 14.25 Upper QG GLU- 36 - HN VAL 43 17.00 Upper QG GLU- 36 - QQG VAL 43 17.00 Upper HG2 GLU- 36 - QG2 VAL 43 17.00 Upper HG3 GLU- 36 - QG1 VAL 43 17.00 Upper QQG VAL 39 - HN VAL 82 2.50 Upper QQG VAL 39 - HA VAL 82 2.50 Upper QQG VAL 39 - HB VAL 82 2.50 Upper QQG VAL 39 - HN 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 QB SER 45 - HN THR 85 15.00 Upper QB SER 45 - QG2 THR 85 15.00 Upper HN MET 46 - QQG VAL 84 25.50 Upper HA MET 46 - QQG VAL 84 25.50 Upper QB MET 46 - HN VAL 84 25.50 Upper QB MET 46 - QQG VAL 84 25.50 Upper HB2 MET 46 - QG1 VAL 84 25.50 Upper HB3 MET 46 - QG1 VAL 84 25.50 Upper QG MET 46 - QQG VAL 82 9.00 Upper QG MET 46 - HN VAL 84 25.50 Upper QG MET 46 - QQG VAL 84 25.50 Upper HN ARG+ 47 - QQG VAL 82 16.75 Upper HN ARG+ 47 - QQG VAL 84 18.50 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 18.50 Upper HB2 ARG+ 47 - QG1 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 84 18.50 Upper QG ARG+ 47 - QQG VAL 84 18.50 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 18.50 Upper HD2 ARG+ 47 - QG1 VAL 84 18.50 Upper HD3 ARG+ 47 - QG1 VAL 84 18.50 Upper HB ILE 48 - QB LEU 61 6.75 Upper QG2 ILE 48 - QB LEU 61 6.75 Upper HN GLN 49 - QB HIS 80 19.50 Upper HA GLN 49 - QQD LEU 57 12.50 Upper QB GLN 49 - QB HIS 80 19.50 Upper QB GLN 49 - HD2 HIS 80 19.50 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 QE2 GLN 49 - QG GLU- 60 5.50 Upper HN LEU 50 - QQD LEU 57 20.25 Upper HN LEU 50 - QB LYS+ 58 18.50 Upper HN LEU 50 - QQD LEU 61 2.75 Upper QB LEU 50 - QB LYS+ 58 18.50 Upper HB2 LEU 50 - HB2 LYS+ 58 18.50 Upper HB3 LEU 50 - HB2 LYS+ 58 18.50 Upper QB LEU 50 - QQD LEU 61 2.75 Upper QB LEU 50 - QD TYR 77 9.75 Upper HG LEU 50 - QQG VAL 73 3.50 Upper QQD LEU 50 - QB LYS+ 58 18.50 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 22.50 Upper HA PHE 51 - QQD LEU 57 25.75 Upper HA PHE 51 - QG LYS+ 58 22.50 Upper QB PHE 51 - HA ASP- 55 3.25 Upper QB PHE 51 - HN GLN 56 13.25 Upper QB PHE 51 - QD TYR 77 13.75 Upper QB PHE 51 - HN ARG+ 78 15.75 Upper QB PHE 51 - QB ARG+ 78 15.75 Upper QD PHE 51 - QB LEU 57 25.75 Upper QD PHE 51 - QB LYS+ 58 22.50 Upper QD PHE 51 - QB HIS 80 8.75 Upper QE PHE 51 - QQD LEU 57 25.75 Upper QE PHE 51 - QB HIS 80 8.75 Upper HN ASP- 52 - QG GLN 56 9.00 Upper HN ASP- 52 - QQD LEU 57 15.50 Upper HN ASP- 52 - QG LYS+ 58 13.75 Upper QB ASP- 52 - QG LYS+ 58 13.75 Upper QB ASP- 52 - QD TYR 77 11.75 Upper QE LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 63 - QQD LEU 71 6.00 Upper QB ASP- 63 - HG LEU 71 6.00 Upper QB ASP- 63 - QQD LEU 71 6.00 Upper HB2 ASP- 63 - QD1 LEU 71 6.00 Upper HB3 ASP- 63 - QD1 LEU 71 6.00 Upper HN LYS+ 66 - QQD LEU 71 11.75 Upper QB LYS+ 66 - HG LEU 71 11.75 Upper QB LYS+ 66 - QQD LEU 71 11.75 Upper QG LYS+ 66 - HN ASP- 70 9.25 Upper QG LYS+ 66 - QB ASP- 70 9.25 Upper QG LYS+ 66 - HG LEU 71 11.75 Upper QG LYS+ 66 - QQD LEU 71 11.75 Upper QD LYS+ 66 - QQD LEU 71 11.75 Upper HN SER 67 - QQD LEU 71 15.25 Upper HA SER 67 - QQD LEU 71 15.25 Upper QB LEU 68 - HN GLY 72 11.50 Upper QB LEU 68 - HN VAL 73 8.75 Upper QB LEU 68 - HB VAL 73 8.75 Upper QQG VAL 73 - QB TYR 77 7.25 Upper QQG VAL 73 - QD TYR 77 7.25 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, 1803 upper limits, 1803 assignments. - celeg: read aco celeg.aco Angle constraint file "celeg.aco" read, 114 constraints for 114 angles. - celeg: distance stat Residue intra short med long Total 414 453 332 604 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 28 s, f = 10.0368. Structure annealed in 28 s, f = 10.3789. Structure annealed in 27 s, f = 6.44411. Structure annealed in 27 s, f = 7.53431. Structure annealed in 28 s, f = 16.2365. Structure annealed in 28 s, f = 7.23369. Structure annealed in 28 s, f = 6.98982. Structure annealed in 28 s, f = 9.86406. Structure annealed in 28 s, f = 10.5425. Structure annealed in 28 s, f = 8.59637. Structure annealed in 28 s, f = 6.88328. Structure annealed in 28 s, f = 9.69965. Structure annealed in 28 s, f = 9.35142. Structure annealed in 28 s, f = 9.17746. Structure annealed in 27 s, f = 13.7542. Structure annealed in 28 s, f = 27.3308. Structure annealed in 28 s, f = 7.34889. Structure annealed in 28 s, f = 7.49328. Structure annealed in 28 s, f = 9.11974. Structure annealed in 28 s, f = 15.2645. Structure annealed in 27 s, f = 8.84237. Structure annealed in 27 s, f = 8.04968. Structure annealed in 28 s, f = 7.93999. Structure annealed in 27 s, f = 8.15287. Structure annealed in 28 s, f = 10.6503. Structure annealed in 28 s, f = 6.42825. Structure annealed in 28 s, f = 9.12387. Structure annealed in 28 s, f = 9.14642. Structure annealed in 28 s, f = 15.1415. Structure annealed in 28 s, f = 9.31122. Structure annealed in 28 s, f = 11.5630. Structure annealed in 28 s, f = 8.33973. Structure annealed in 28 s, f = 11.1094. Structure annealed in 28 s, f = 6.95628. Structure annealed in 28 s, f = 8.22328. Structure annealed in 28 s, f = 7.13847. Structure annealed in 28 s, f = 7.05173. Structure annealed in 28 s, f = 8.76472. Structure annealed in 28 s, f = 6.26201. Structure annealed in 28 s, f = 9.87615. Structure annealed in 27 s, f = 7.95493. Structure annealed in 27 s, f = 9.12321. Structure annealed in 28 s, f = 11.4978. Structure annealed in 28 s, f = 10.2574. Structure annealed in 28 s, f = 15.4460. Structure annealed in 27 s, f = 8.17536. Structure annealed in 28 s, f = 6.81719. Structure annealed in 28 s, f = 9.62896. Structure annealed in 28 s, f = 14.7054. Structure annealed in 28 s, f = 9.07908. Structure annealed in 28 s, f = 11.3416. Structure annealed in 28 s, f = 6.45844. Structure annealed in 28 s, f = 6.46431. Structure annealed in 28 s, f = 10.8846. Structure annealed in 28 s, f = 10.3162. Structure annealed in 28 s, f = 7.87629. Structure annealed in 28 s, f = 13.0758. Structure annealed in 28 s, f = 8.86543. Structure annealed in 28 s, f = 10.4000. Structure annealed in 28 s, f = 7.76095. Structure annealed in 27 s, f = 17.4811. Structure annealed in 27 s, f = 10.6839. Structure annealed in 28 s, f = 7.61094. Structure annealed in 27 s, f = 8.82355. Structure annealed in 28 s, f = 8.85730. Structure annealed in 28 s, f = 9.45085. Structure annealed in 28 s, f = 6.67525. Structure annealed in 28 s, f = 10.2229. Structure annealed in 28 s, f = 8.63993. Structure annealed in 28 s, f = 5.85661. Structure annealed in 28 s, f = 12.0912. Structure annealed in 28 s, f = 9.05983. Structure annealed in 28 s, f = 9.21437. Structure annealed in 28 s, f = 6.93539. Structure annealed in 28 s, f = 10.7385. Structure annealed in 28 s, f = 9.13354. Structure annealed in 28 s, f = 8.74246. Structure annealed in 28 s, f = 8.33043. Structure annealed in 28 s, f = 8.20456. Structure annealed in 28 s, f = 6.02419. Structure annealed in 27 s, f = 9.34733. Structure annealed in 27 s, f = 7.97274. Structure annealed in 27 s, f = 6.70350. Structure annealed in 28 s, f = 7.73871. Structure annealed in 28 s, f = 7.08178. Structure annealed in 28 s, f = 7.71602. Structure annealed in 28 s, f = 7.61639. Structure annealed in 28 s, f = 8.02419. Structure annealed in 28 s, f = 7.10275. Structure annealed in 28 s, f = 6.27118. Structure annealed in 28 s, f = 9.27710. Structure annealed in 28 s, f = 10.7863. Structure annealed in 28 s, f = 5.14342. Structure annealed in 28 s, f = 11.4070. Structure annealed in 28 s, f = 8.99347. Structure annealed in 28 s, f = 8.90452. Structure annealed in 28 s, f = 12.1861. Structure annealed in 28 s, f = 6.38306. Structure annealed in 28 s, f = 8.38513. Structure annealed in 28 s, f = 9.19974. 100 structures finished in 143 s (1 s/structure). - celeg: overview structures=20 range=1..85 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 5.14 36 22.3 0.51 0 4.3 0.17 1 41.0 5.18 2 5.86 33 21.9 0.62 1 5.1 0.21 0 39.5 3.42 3 6.02 39 23.6 0.51 1 5.2 0.22 0 53.9 4.27 4 6.26 29 22.9 1.05 0 5.0 0.19 0 59.3 4.20 5 6.27 44 25.0 0.52 0 5.2 0.17 0 47.6 3.91 6 6.38 35 23.1 0.61 0 5.4 0.17 0 55.3 4.33 7 6.43 34 23.9 0.63 0 4.7 0.17 0 61.3 4.90 8 6.44 39 24.2 0.63 0 4.9 0.17 0 54.1 3.69 9 6.46 34 24.5 0.57 0 5.3 0.17 1 62.2 5.49 10 6.46 42 25.0 0.49 0 5.6 0.18 0 52.9 3.93 11 6.68 38 25.9 0.58 1 6.5 0.25 0 46.6 3.85 12 6.70 35 24.9 0.53 1 6.7 0.26 1 62.1 7.21 13 6.82 43 25.5 0.51 1 7.1 0.29 0 53.5 3.84 14 6.88 40 26.1 0.57 1 6.6 0.34 0 52.3 4.79 15 6.94 43 26.0 0.57 1 6.7 0.21 0 62.8 4.56 16 6.96 41 26.7 0.50 0 5.9 0.19 0 48.5 4.70 17 6.99 32 24.0 1.06 0 5.9 0.17 0 57.6 4.16 18 7.05 39 25.3 0.62 1 5.9 0.22 1 63.0 6.22 19 7.08 39 25.4 0.60 0 5.3 0.18 0 52.6 3.81 20 7.10 34 24.8 1.05 0 6.1 0.18 1 59.1 5.22 Ave 6.55 37 24.5 0.64 0 5.7 0.21 0 54.3 4.58 +/- 0.48 4 1.3 0.18 0 0.7 0.04 0 6.8 0.91 Min 5.14 29 21.9 0.49 0 4.3 0.17 0 39.5 3.42 Max 7.10 44 26.7 1.06 1 7.1 0.34 1 63.0 7.21 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 65 12 0 0 2 64 13 0 0 3 64 11 2 0 4 65 10 2 0 5 63 12 2 0 6 64 12 1 0 7 63 13 1 0 8 64 9 4 0 9 65 10 2 0 10 65 8 4 0 11 63 13 1 0 12 63 10 4 0 13 63 12 1 1 (ARG+ 74) 14 65 10 2 0 15 65 7 5 0 16 64 10 3 0 17 61 12 4 0 18 64 11 2 0 19 64 10 3 0 20 64 11 2 0 all 83% 14% 3% 0% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 27-Jan-2004 14:59:45