03-Feb-2004 21:38:28 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, 933 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. Peak list "c13no.peaks" read, 2759 peaks, 2382 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 HB3 TYR 22 2.265 2.261 0.043 13 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 11 HN LYS+ 33 7.672 7.681 0.032 9 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 HD2 ARG+ 78 2.732 3.107 0.376 13 HD3 ARG+ 78 3.105 2.744 0.376 12 12 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 295 3 41.410 CG2 VAL 38 362 3 41.086 CG2 VAL 38 675 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 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 2974 1 0.408 HB3 PRO 23 2975 1 0.408 HB3 PRO 23 3010 1 -0.373 HD3 ARG+ 78 3011 1 0.365 HD2 ARG+ 78 3012 1 -0.373 HD3 ARG+ 78 3013 1 0.376 HD2 ARG+ 78 3023 1 0.373 HD2 ARG+ 78 3024 1 -0.368 HD3 ARG+ 78 3026 1 0.376 HD2 ARG+ 78 3026 2 0.375 HD2 ARG+ 78 3027 2 0.375 HD2 ARG+ 78 3028 1 0.376 HD2 ARG+ 78 3028 2 -0.361 HD3 ARG+ 78 3029 2 -0.361 HD3 ARG+ 78 3030 2 0.375 HD2 ARG+ 78 3031 1 -0.359 HD3 ARG+ 78 3031 2 -0.361 HD3 ARG+ 78 3032 2 -0.361 HD3 ARG+ 78 3033 2 -0.361 HD3 ARG+ 78 3034 2 -0.361 HD3 ARG+ 78 3035 2 -0.361 HD3 ARG+ 78 3036 2 0.375 HD2 ARG+ 78 3037 2 0.375 HD2 ARG+ 78 3038 2 0.375 HD2 ARG+ 78 3039 2 0.375 HD2 ARG+ 78 3040 1 -0.376 HD3 ARG+ 78 3041 1 0.376 HD2 ARG+ 78 41 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 933 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 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, 1716 peaks, 1216 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.991 0.417 8 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 HD2 ARG+ 78 2.732 3.110 0.378 1 HD3 ARG+ 78 3.105 2.736 0.369 1 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 10 193 1 -0.032 HG2 GLU- 19 927 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 1979 1 0.378 HD2 ARG+ 78 1997 1 -0.369 HD3 ARG+ 78 19 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 933 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, 154 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 HB3 LYS+ 58 1.447 1.291 0.156 1 4 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+ 58 206 1 0.050 QG2 THR 10 4 deviations larger than tolerance. - celeg: read prot ./celeg.prot Chemical shift list "./celeg.prot" read, 933 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. Peak list "./c13no.peaks" read, 2382 peaks, 2382 assignments. - celeg: peaks set volume=abs(volume) Volume of 2382 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HB3 TYR 22 2.265 2.261 0.043 12 HB3 PRO 23 1.939 1.937 0.408 7 HB3 SER 27 3.909 3.909 0.050 11 HN LYS+ 33 7.672 7.681 0.032 9 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 HD2 ARG+ 78 2.732 3.108 0.376 7 HD3 ARG+ 78 3.105 2.744 0.376 11 12 shifts with spread larger than tolerance. - celeg: caliba bb=9.0E+06 dmax=5.5 Calibration class: backbone 717 of 2382 peaks, 717 of 2382 assignments selected. Calibration function: 9.00E+06 * 1/d**6 627 upper limits added, 0 at lower, 0 at upper limit, average 3.89 A. Calibration class: side-chain 972 of 2382 peaks, 972 of 2382 assignments selected. 972 of 2382 peaks, 972 of 2382 assignments selected. Calibration function: 1.56E+06 * 1/d**4 771 upper limits added, 11 at lower, 327 at upper limit, average 5.06 A. Calibration class: methyl 693 of 2382 peaks, 693 of 2382 assignments selected. Calibration function: 5.21E+05 * 1/d**4 642 upper limits added, 6 at lower, 135 at upper limit, average 5.55 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2040 upper limits, 2040 assignments. - celeg: distance delete 2040 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 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, 1216 peaks, 1216 assignments. - celeg: peaks set volume=abs(volume) Volume of 1216 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.991 0.417 8 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 HD2 ARG+ 78 2.732 3.110 0.378 1 HD3 ARG+ 78 3.105 2.736 0.369 1 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 738 of 1216 peaks, 738 of 1216 assignments selected. Calibration function: 1.20E+07 * 1/d**6 650 upper limits added, 0 at lower, 2 at upper limit, average 3.74 A. Calibration class: side-chain 305 of 1216 peaks, 305 of 1216 assignments selected. 305 of 1216 peaks, 305 of 1216 assignments selected. Calibration function: 2.08E+06 * 1/d**4 293 upper limits added, 5 at lower, 174 at upper limit, average 5.48 A. Calibration class: methyl 173 of 1216 peaks, 173 of 1216 assignments selected. Calibration function: 6.94E+05 * 1/d**4 173 upper limits added, 0 at lower, 64 at upper limit, average 5.82 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1116 upper limits, 1116 assignments. - celeg: distance delete 1116 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.991 0.417 8 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 HD2 ARG+ 78 2.732 3.110 0.378 1 HD3 ARG+ 78 3.105 2.736 0.369 1 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. Peak list "./c13noar.peaks" read, 154 peaks, 154 assignments. - celeg: peaks set volume=abs(volume) Volume of 154 peaks set. - celeg: caliba bb=4.0E+06 dmax=6.0 Calibration class: backbone 1 of 154 peaks, 1 of 154 assignments selected. Calibration function: 4.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 134 of 154 peaks, 134 of 154 assignments selected. 134 of 154 peaks, 134 of 154 assignments selected. Calibration function: 6.94E+05 * 1/d**4 122 upper limits added, 0 at lower, 15 at upper limit, average 6.92 A. Calibration class: methyl 19 of 154 peaks, 19 of 154 assignments selected. Calibration function: 2.31E+05 * 1/d**4 19 upper limits added, 0 at lower, 3 at upper limit, average 7.34 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 141 upper limits, 141 assignments. - celeg: distance delete 141 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2040 upper limits, 2040 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1116 upper limits, 1116 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 141 upper limits, 141 assignments. - celeg: distance modify Too restrictive distance constraints: limit dmin dmax Upper HA PHE 16 - HB2 PRO 17 4.72 4.97 6.57 Number of modified constraints: 1733 - celeg: distance check Distance constraint Score Upper HA VAL 4 - HA PRO 23 21.50 Upper HA VAL 4 - HN ALA 24 19.50 Upper HA LEU 7 - HN GLY 76 10.50 Upper HA THR 11 - HN ALA 81 11.25 Upper HA ASP- 6 - HA LYS+ 21 14.75 Upper HN TYR 5 - HA ALA 24 14.50 Upper HA GLU- 36 - HN THR 41 8.50 Upper HA GLU- 36 - HN GLY 40 7.00 Upper HA PHE 51 - HA LEU 57 27.75 Upper HA SER 27 - HA2 GLY 64 14.75 Upper HA SER 27 - HA1 GLY 64 14.75 Upper HN ASN 29 - HA1 GLY 64 21.25 Upper HN ASN 29 - HA2 GLY 64 21.25 Upper HA TYR 5 - HA ASP- 75 12.25 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 14.00 Upper HA ASP- 52 - HA TYR 77 14.25 Upper HB2 LEU 68 - HB VAL 73 7.75 Upper HG LEU 68 - HB VAL 73 7.75 Upper QD TYR 5 - HB2 LEU 68 12.00 Upper QD TYR 5 - HB3 LEU 68 12.00 Upper HA ALA 24 - HB2 LEU 68 13.50 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 14.00 Upper HB VAL 4 - QD LYS+ 21 14.00 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 14.75 Upper HA ASP- 6 - HB3 LYS+ 21 14.75 Upper HA ASP- 6 - QG LYS+ 21 14.75 Upper HA ASP- 6 - QD LYS+ 21 14.75 Upper HN LEU 7 - QG LYS+ 21 16.75 Upper HA ALA 24 - HB3 LEU 68 13.50 Upper HG2 MET 26 - HN LEU 31 2.25 Upper HG3 MET 26 - HN LEU 31 2.25 Upper HB3 LEU 28 - HA2 GLY 64 24.75 Upper HB2 LEU 28 - HA1 GLY 64 24.75 Upper QE TYR 22 - HD3 LYS+ 34 9.50 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 15.25 Upper HG3 GLU- 36 - HA THR 42 15.25 Upper HB2 GLU- 36 - HA THR 42 15.25 Upper HB2 SER 45 - HN THR 85 14.00 Upper HB3 SER 45 - HN THR 85 14.00 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 HB2 GLN 49 - HB2 HIS 80 18.50 Upper HB3 GLN 49 - HD2 HIS 80 18.50 Upper HB3 LEU 50 - QD TYR 77 10.25 Upper HG LEU 50 - QD TYR 77 10.25 Upper HG LEU 50 - HA TYR 77 10.25 Upper HA PHE 51 - HG2 LYS+ 58 23.50 Upper HA PHE 51 - QE TYR 77 14.75 Upper HB2 PHE 51 - HN ARG+ 78 16.25 Upper QE PHE 51 - HB2 LEU 57 27.75 Upper QE PHE 51 - HB3 LEU 57 27.75 Upper HE3 LYS+ 58 - QE TYR 77 4.00 Upper HE2 LYS+ 58 - QE TYR 77 4.00 Upper QD LYS+ 58 - QE TYR 77 4.00 Upper HA PHE 51 - HG3 LYS+ 58 23.50 Upper HG3 LYS+ 58 - QE TYR 77 4.00 Upper HN ASP- 52 - HG3 LYS+ 58 14.25 Upper HG2 LYS+ 58 - QE TYR 77 4.00 Upper HN ASP- 52 - HG2 LYS+ 58 14.25 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 21.25 Upper HB2 LEU 28 - HA2 GLY 64 24.75 Upper QB ASN 29 - HA1 GLY 64 21.25 Upper HB3 LEU 28 - HA1 GLY 64 24.75 Upper HB2 SER 27 - HA2 GLY 64 14.75 Upper HB2 SER 27 - HA1 GLY 64 14.75 Upper HD21 ASN 29 - HA ALA 65 16.00 Upper HN LYS+ 66 - HG LEU 71 11.00 Upper HA SER 67 - HG LEU 71 15.50 Upper HG LEU 50 - HA VAL 73 3.50 Upper HA VAL 73 - QD TYR 77 7.25 Upper QE TYR 5 - HB VAL 73 7.00 Upper HB3 LEU 68 - HB VAL 73 7.75 Upper QE TYR 5 - HA ARG+ 74 9.25 Upper HN ASP- 6 - HB2 ASP- 75 12.50 Upper HN ASP- 6 - HB3 ASP- 75 12.50 Upper QD TYR 5 - HA ASP- 75 12.25 Upper HB3 ASP- 6 - HA1 GLY 76 15.75 Upper HB3 ASP- 6 - HA2 GLY 76 15.75 Upper HG LEU 50 - QB TYR 77 10.25 Upper QD PHE 51 - HB2 HIS 80 8.75 Upper HN GLN 49 - HB3 HIS 80 18.50 Upper HB2 GLN 49 - HB3 HIS 80 18.50 Upper HB3 GLN 49 - HB2 HIS 80 18.50 Upper HB2 LEU 50 - HB3 LYS+ 58 19.00 Upper HB3 LEU 50 - HB3 LYS+ 58 19.00 Upper QE TYR 5 - HA LYS+ 69 8.50 Upper HA ASP- 52 - QD TYR 77 14.25 Upper HA ASP- 52 - QE TYR 77 14.25 Upper HB3 ASP- 52 - QE TYR 77 14.25 Upper HG LEU 50 - HA ILE 79 13.75 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper HB2 ASP- 63 - HG LEU 71 6.50 Upper HB3 ASP- 63 - HG LEU 71 6.50 Upper HG LEU 28 - HA LEU 61 9.00 Upper HB2 LEU 50 - QD TYR 77 10.25 Upper HN LEU 28 - HG LEU 71 2.50 Upper HN ASN 29 - HG LEU 71 1.50 Upper HB3 GLN 49 - HB3 HIS 80 18.50 Upper HB3 GLU- 36 - HA THR 42 15.25 Upper HB3 PHE 51 - QB ARG+ 78 16.25 Upper HB2 PHE 51 - QB ARG+ 78 16.25 Upper QG2 VAL 4 - HN ALA 24 19.50 Upper QG2 VAL 4 - HA PRO 23 21.50 Upper QG1 VAL 4 - HA PRO 23 21.50 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 3.75 Upper QG2 THR 11 - HA VAL 39 4.50 Upper QG2 THR 11 - HA HIS 80 8.25 Upper QG2 THR 11 - HN ALA 81 11.25 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 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 QG1 VAL 4 - QD LYS+ 21 14.00 Upper QD1 LEU 7 - HB3 TYR 22 16.75 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 9.25 Upper HA GLU- 3 - QB ALA 24 12.50 Upper HA VAL 4 - QB ALA 24 19.50 Upper QE TYR 5 - QB ALA 24 14.50 Upper QD TYR 5 - QB ALA 24 14.50 Upper HN TYR 5 - QB ALA 24 14.50 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 24.75 Upper QD2 LEU 28 - HA2 GLY 64 24.75 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 24.75 Upper HA GLU- 36 - QG2 THR 41 8.50 Upper HB3 GLU- 36 - QG1 VAL 43 17.50 Upper HG3 GLU- 36 - QG2 VAL 43 17.50 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 - HB2 MET 46 6.25 Upper QG2 THR 41 - HA MET 46 6.25 Upper HB2 SER 45 - QG1 VAL 84 20.00 Upper HA SER 45 - QG1 VAL 84 20.00 Upper QG2 THR 41 - HB3 MET 46 6.25 Upper HB3 MET 46 - QG2 VAL 84 25.25 Upper HB2 MET 46 - QG2 VAL 84 25.25 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 14.00 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 - QD1 LEU 57 12.50 Upper HE21 GLN 49 - QD1 LEU 57 12.50 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 9.00 Upper QD2 LEU 28 - HA1 GLY 64 24.75 Upper HB3 ASP- 63 - QD2 LEU 71 6.50 Upper QD1 LEU 50 - HA1 GLY 72 5.00 Upper QD1 LEU 50 - HA2 GLY 72 5.00 Upper HA LEU 50 - QG2 ILE 79 13.75 Upper HA LEU 50 - QD1 ILE 79 13.75 Upper HB3 ASN 12 - QG1 VAL 82 18.50 Upper HB3 SER 45 - QG1 VAL 84 20.00 Upper HB3 SER 45 - QG2 VAL 84 20.00 Upper HB3 SER 45 - QG2 THR 85 14.00 Upper HA SER 45 - QG2 VAL 84 20.00 Upper HN LEU 50 - QG2 ILE 79 13.75 Upper QD1 LEU 7 - HB2 TYR 22 16.75 Upper HB2 ASP- 63 - QD2 LEU 71 6.50 Upper HG2 GLU- 36 - QG1 VAL 43 17.50 Upper HB2 GLU- 36 - QG1 VAL 43 17.50 Upper HB2 SER 45 - QG2 VAL 84 20.00 Upper HB2 SER 45 - QG2 THR 85 14.00 Upper HB2 GLU- 36 - QG2 VAL 43 17.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper QD1 LEU 28 - HB3 LEU 61 9.00 Upper QB ALA 24 - HB3 LYS+ 69 9.25 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 19.50 Upper QG2 THR 10 - HD3 ARG+ 78 3.00 Upper QG2 THR 10 - HD2 ARG+ 78 3.00 Upper HN THR 10 - HN ALA 81 5.25 Upper HA LEU 50 - HN HIS 80 14.50 Upper HA ILE 9 - HN ILE 79 3.75 Upper HN ARG+ 47 - HN VAL 82 16.75 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 12.00 Upper HN TYR 5 - HN ALA 24 14.50 Upper HA GLU- 3 - HN ALA 24 12.50 Upper HN ILE 48 - HN LEU 61 6.00 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 8.00 Upper HN ILE 9 - HN LYS+ 20 9.00 Upper HN ASP- 6 - HA ASP- 75 12.50 Upper HN ASP- 6 - HN TYR 77 8.75 Upper HN TYR 5 - HA PRO 23 15.25 Upper HA MET 46 - HN VAL 84 25.25 Upper HN ARG+ 47 - HN VAL 84 18.50 Upper HN TYR 5 - HN TYR 22 13.75 Upper HA ASP- 6 - HN TYR 22 13.50 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 4.75 Upper HA LEU 68 - HN VAL 73 7.75 Upper HA ASP- 6 - HN LYS+ 21 14.75 Upper HN LEU 7 - HN LYS+ 21 16.75 Upper HN PHE 51 - HN ARG+ 78 16.25 Upper HN THR 10 - HN ILE 79 4.75 Upper HN ASP- 52 - HA LEU 57 16.50 Upper HN ASP- 52 - HN LYS+ 58 14.25 Upper HA ASP- 30 - HN LYS+ 34 6.25 Upper HA ALA 24 - HN LYS+ 69 9.25 Upper HN MET 26 - HN LEU 68 18.00 Upper HA ALA 24 - HN LEU 68 13.50 Upper HA LEU 28 - HN LYS+ 32 7.00 Upper HA PHE 51 - HN GLN 56 14.25 Upper HA TYR 5 - HN ASP- 75 12.25 Upper HN ASN 12 - HA VAL 82 18.50 Upper HN THR 11 - HA HIS 80 8.25 Upper HN GLY 53 - HA TYR 77 8.50 Upper HA PHE 51 - HN LYS+ 58 23.50 Upper HN LEU 28 - HN LYS+ 66 2.75 Upper HN GLU- 8 - HN ILE 79 2.00 Upper HN LEU 7 - HN TYR 22 16.75 Upper HN VAL 4 - HN ALA 24 19.50 Upper HN THR 11 - HN ALA 81 11.25 Upper HN MET 46 - HN VAL 84 25.25 Upper HN SER 45 - HN VAL 84 20.00 Upper HN GLN 49 - HN HIS 80 18.50 Upper HN LEU 50 - HN GLY 59 6.25 Upper HN LEU 50 - HN LYS+ 58 19.00 Upper HN LEU 50 - HN LEU 61 2.00 Upper HA PHE 51 - HN LEU 57 27.75 Upper HA TYR 5 - HN GLY 76 10.00 Upper HA ASP- 6 - HN GLY 76 15.75 Upper HA ILE 48 - HN VAL 82 11.00 Upper HA SER 45 - HN VAL 84 20.00 Upper HA SER 45 - HN THR 85 14.00 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 27.75 Upper HA LEU 68 - HN GLY 72 11.00 Upper HA PHE 51 - HN GLY 59 7.50 Upper HN ILE 9 - HA GLU- 19 9.00 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 11.25 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 27.75 Upper QD PHE 51 - HN LEU 57 27.75 Upper HN GLN 49 - HB2 HIS 80 18.50 Upper HN GLN 49 - HD2 HIS 80 18.50 Upper QB GLU- 3 - HN ALA 24 12.50 Upper QE TYR 5 - HN ALA 24 14.50 Upper HB ILE 48 - HN LEU 61 6.00 Upper HN ASP- 6 - QG LYS+ 21 14.75 Upper HB3 SER 45 - HN VAL 84 20.00 Upper HB2 SER 45 - HN VAL 84 20.00 Upper HB VAL 4 - HN TYR 22 17.25 Upper HB3 LEU 68 - HN VAL 73 7.75 Upper QE TYR 5 - HN VAL 73 7.00 Upper HB2 LEU 68 - HN VAL 73 7.75 Upper QD LYS+ 66 - HN LEU 71 11.00 Upper HB3 PHE 51 - HN ARG+ 78 16.25 Upper HG LEU 50 - HN ARG+ 78 11.75 Upper HN ASP- 52 - QD LYS+ 58 14.25 Upper HG3 MET 46 - HN VAL 82 9.00 Upper QD PHE 51 - HN GLN 56 14.25 Upper QD TYR 5 - HN ASP- 75 12.25 Upper QE TYR 5 - HN ASP- 75 12.25 Upper HG2 GLU- 36 - HN VAL 43 17.50 Upper HG3 GLU- 36 - HN VAL 43 17.50 Upper HN ASN 12 - HE1 HIS 80 5.50 Upper HG3 GLU- 36 - HN THR 41 8.50 Upper HD21 ASN 29 - HA1 GLY 64 21.25 Upper HD21 ASN 29 - HA2 GLY 64 21.25 Upper HD22 ASN 29 - HA ALA 65 16.00 Upper HD22 ASN 29 - HA1 GLY 64 21.25 Upper HD22 ASN 29 - HA2 GLY 64 21.25 Upper HD22 ASN 29 - HN GLY 64 21.25 Upper HB3 ASP- 6 - HN GLY 76 15.75 Upper HB2 ASP- 6 - HN GLY 76 15.75 Upper HG LEU 7 - HN GLY 76 10.50 Upper QD TYR 5 - HN GLY 76 10.00 Upper HN GLY 53 - QD TYR 77 8.50 Upper QD PHE 51 - HN LYS+ 58 23.50 Upper HD22 ASN 12 - HN ASP- 83 11.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HD21 ASN 12 - HN ASP- 83 11.25 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HN LEU 7 - QD TYR 22 16.75 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 14.50 Upper HD22 ASN 29 - HN ALA 65 16.00 Upper HD21 ASN 29 - HN ALA 65 16.00 Upper QD PHE 51 - HN ASP- 55 3.25 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 7.00 Upper QD PHE 51 - HN ARG+ 78 16.25 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 HG2 GLU- 3 - HN ALA 24 12.50 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 8.50 Upper HN PHE 51 - QD TYR 77 14.75 Upper HN SER 67 - HG LEU 71 15.50 Upper HG LEU 7 - HN TYR 77 9.50 Upper HB3 GLN 49 - HN HIS 80 18.50 Upper HG2 MET 46 - HN VAL 82 9.00 Upper HN PHE 51 - QB TYR 77 14.75 Upper HN PHE 51 - QB ARG+ 78 16.25 Upper HD21 ASN 29 - HN GLY 64 21.25 Upper HG3 GLU- 3 - HN ALA 24 12.50 Upper HN GLU- 3 - QB ALA 24 12.50 Upper QD1 ILE 9 - HN LYS+ 20 9.00 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 9.25 Upper QG2 THR 11 - HN VAL 39 4.50 Upper QG2 THR 41 - HN SER 45 5.25 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 HD21 ASN 29 - QB ALA 65 16.00 Upper HD22 ASN 29 - QB ALA 65 16.00 Upper HE22 GLN 49 - QD2 LEU 57 12.50 Upper QG2 THR 10 - HN THR 14 3.50 Upper HD21 ASN 12 - QG1 VAL 82 18.50 Upper HD22 ASN 12 - QG1 VAL 82 18.50 Upper HD21 ASN 12 - QG2 VAL 39 5.50 Upper HN GLN 49 - QB ALA 81 12.00 Upper HN PHE 51 - QD1 ILE 79 12.00 Upper QG2 THR 10 - HN ALA 81 5.25 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper QD TYR 5 - HA ALA 24 14.50 Upper QD TYR 5 - HA ARG+ 74 9.25 Upper QD TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper HN GLY 53 - QE TYR 77 8.50 Upper QE TYR 5 - HA ALA 24 14.50 Upper QE TYR 5 - HB2 LEU 68 12.00 Upper QE TYR 5 - HB3 LEU 68 12.00 Upper QE TYR 22 - HA LYS+ 34 9.50 Upper QD PHE 51 - HA GLN 56 14.25 Upper QE PHE 51 - HB2 HIS 80 8.75 Upper QE PHE 51 - HB3 HIS 80 8.75 Upper QD PHE 51 - HA LEU 57 27.75 Upper QE PHE 51 - HA LEU 57 27.75 Upper QD PHE 51 - HB3 HIS 80 8.75 Upper HA1 GLY 53 - QE TYR 77 8.50 Upper HA2 GLY 53 - QE TYR 77 8.50 Upper HA VAL 73 - QE TYR 77 7.25 Upper HB2 ASP- 52 - QE TYR 77 14.25 Upper HB2 ASP- 52 - QD TYR 77 14.25 Upper HB3 ASN 12 - HE1 HIS 80 5.50 Upper HB2 GLN 49 - HD2 HIS 80 18.50 Upper HA GLN 49 - HD2 HIS 80 18.50 Upper HB2 ASN 12 - HE1 HIS 80 5.50 Upper HA ASN 12 - HE1 HIS 80 5.50 Upper HA THR 11 - HE1 HIS 80 8.25 Upper QE TYR 22 - HD2 LYS+ 34 9.50 Upper HB3 ASP- 52 - QD TYR 77 14.25 Upper QE PHE 51 - QD2 LEU 57 27.75 Upper QD PHE 51 - QD2 LEU 57 27.75 Upper QE PHE 51 - QD1 LEU 57 27.75 Upper QD PHE 51 - QD1 LEU 57 27.75 Upper QG2 THR 10 - HE1 HIS 80 6.50 Upper QG GLU- 3 - HN ALA 24 12.50 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 19.50 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 7.00 Upper QD TYR 5 - QB ASP- 75 12.25 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 7.00 Upper QE TYR 5 - QD ARG+ 74 9.25 Upper QE TYR 5 - QB ASP- 75 12.25 Upper QB ASP- 6 - HN LYS+ 20 6.75 Upper QB ASP- 6 - HN GLY 76 15.75 Upper QB ASP- 6 - QA GLY 76 15.75 Upper HB2 ASP- 6 - HA1 GLY 76 15.75 Upper HB2 ASP- 6 - HA2 GLY 76 15.75 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 9.00 Upper QG1 ILE 9 - HN MET 18 8.00 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 6.50 Upper QG2 THR 10 - QD ARG+ 78 3.00 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 - 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 13.50 Upper HN ALA 24 - QQD LEU 68 13.50 Upper HA ALA 24 - QB LEU 68 13.50 Upper HA ALA 24 - QQD LEU 68 13.50 Upper QB ALA 24 - QB LEU 68 13.50 Upper QB ALA 24 - QB LYS+ 69 9.25 Upper HN GLY 25 - QB SER 67 15.50 Upper HN GLY 25 - QB LEU 68 19.50 Upper HN GLY 25 - QQD LEU 68 19.50 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 19.50 Upper QA GLY 25 - HN LYS+ 69 9.50 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 - 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 HA SER 27 - QA GLY 64 14.75 Upper QB SER 27 - QA GLY 64 14.75 Upper HB3 SER 27 - HA1 GLY 64 14.75 Upper HB3 SER 27 - HA2 GLY 64 14.75 Upper QB SER 27 - HA ALA 65 9.00 Upper QB SER 27 - QB ALA 65 9.00 Upper HN LEU 28 - QA GLY 64 24.75 Upper QB LEU 28 - QA GLY 64 24.75 Upper HG LEU 28 - QA GLY 64 24.75 Upper HG LEU 28 - QQD LEU 71 2.50 Upper QQD LEU 28 - HN LYS+ 32 7.00 Upper QQD LEU 28 - HN 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 5.50 Upper QQD LEU 28 - HA THR 62 5.50 Upper QQD LEU 28 - HN GLY 64 24.75 Upper QQD LEU 28 - QA GLY 64 24.75 Upper QQD LEU 28 - HN ALA 65 16.50 Upper QQD LEU 28 - QQD LEU 71 2.50 Upper HN ASN 29 - QA GLY 64 21.25 Upper HA ASN 29 - QE LYS+ 33 5.25 Upper QD2 ASN 29 - QA GLY 64 21.25 Upper QD2 ASN 29 - HA ALA 65 16.00 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 9.00 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 17.50 Upper QB GLU- 36 - HN VAL 43 17.50 Upper QB GLU- 36 - QQG VAL 43 17.50 Upper HB3 GLU- 36 - QG2 VAL 43 17.50 Upper QG GLU- 36 - HN GLY 40 7.00 Upper QG GLU- 36 - QG2 THR 41 8.50 Upper QG GLU- 36 - HN THR 42 15.25 Upper QG GLU- 36 - HA THR 42 15.25 Upper QG GLU- 36 - HN VAL 43 17.50 Upper QG GLU- 36 - QQG VAL 43 17.50 Upper HG2 GLU- 36 - QG2 VAL 43 17.50 Upper HG3 GLU- 36 - QG1 VAL 43 17.50 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 20.00 Upper QB SER 45 - QQG VAL 84 20.00 Upper QB SER 45 - QG2 THR 85 14.00 Upper HN MET 46 - QQG VAL 84 25.25 Upper HA MET 46 - QQG VAL 84 25.25 Upper QB MET 46 - HN VAL 84 25.25 Upper QB MET 46 - QQG VAL 84 25.25 Upper HB2 MET 46 - QG1 VAL 84 25.25 Upper HB3 MET 46 - QG1 VAL 84 25.25 Upper QG MET 46 - QQG VAL 82 9.00 Upper QG MET 46 - HN VAL 84 25.25 Upper QG MET 46 - QQG VAL 84 25.25 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 6.00 Upper QG2 ILE 48 - QB LEU 61 6.00 Upper HA GLN 49 - QQD LEU 57 12.50 Upper QB GLN 49 - QB HIS 80 18.50 Upper QB GLN 49 - HD2 HIS 80 18.50 Upper QG GLN 49 - QQD LEU 57 12.50 Upper HG2 GLN 49 - QD1 LEU 57 12.50 Upper HG3 GLN 49 - QD1 LEU 57 12.50 Upper QE2 GLN 49 - QQD LEU 57 12.50 Upper HN LEU 50 - QQD LEU 57 21.25 Upper HN LEU 50 - QB LYS+ 58 19.00 Upper HN LEU 50 - QQD LEU 61 2.00 Upper QB LEU 50 - QB LYS+ 58 19.00 Upper HB2 LEU 50 - HB2 LYS+ 58 19.00 Upper HB3 LEU 50 - HB2 LYS+ 58 19.00 Upper QB LEU 50 - QQD LEU 61 2.00 Upper HG LEU 50 - QQG VAL 73 3.50 Upper QQD LEU 50 - QB LYS+ 58 19.00 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 10.25 Upper QQD LEU 50 - QE TYR 77 10.25 Upper HN PHE 51 - QB LYS+ 58 23.50 Upper HA PHE 51 - QQD LEU 57 27.75 Upper HA PHE 51 - QG LYS+ 58 23.50 Upper QB PHE 51 - HA ASP- 55 3.25 Upper QB PHE 51 - HN GLN 56 14.25 Upper QB PHE 51 - HN ARG+ 78 16.25 Upper QB PHE 51 - QB ARG+ 78 16.25 Upper QD PHE 51 - QB LEU 57 27.75 Upper QD PHE 51 - QQD LEU 57 27.75 Upper QD PHE 51 - QB LYS+ 58 23.50 Upper QD PHE 51 - QB HIS 80 8.75 Upper QE PHE 51 - QB LEU 57 27.75 Upper QE PHE 51 - QQD LEU 57 27.75 Upper QE PHE 51 - QB HIS 80 8.75 Upper HN ASP- 52 - QG GLN 56 9.50 Upper HN ASP- 52 - QQD LEU 57 16.50 Upper HN ASP- 52 - QG LYS+ 58 14.25 Upper QB ASP- 52 - QG LYS+ 58 14.25 Upper QB ASP- 52 - QD TYR 77 14.25 Upper QB ASP- 52 - QE TYR 77 14.25 Upper HN THR 62 - QQD LEU 71 3.50 Upper QB ASP- 63 - QQD LEU 71 6.50 Upper HB2 ASP- 63 - QD1 LEU 71 6.50 Upper HB3 ASP- 63 - QD1 LEU 71 6.50 Upper HN LYS+ 66 - QQD LEU 71 11.00 Upper QB LYS+ 66 - HG LEU 71 11.00 Upper QB LYS+ 66 - QQD LEU 71 11.00 Upper QG LYS+ 66 - HN ASP- 70 8.50 Upper QG LYS+ 66 - HG LEU 71 11.00 Upper QG LYS+ 66 - QQD LEU 71 11.00 Upper QD LYS+ 66 - QQD LEU 71 11.00 Upper HN SER 67 - QQD LEU 71 15.50 Upper HA SER 67 - QQD LEU 71 15.50 Upper QB LEU 68 - HN GLY 72 11.00 Upper QB LEU 68 - HB VAL 73 7.75 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, 1733 upper limits, 1733 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 346 452 325 610 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 28 s, f = 5.03993. Structure annealed in 28 s, f = 2.82440. Structure annealed in 26 s, f = 1.64710. Structure annealed in 26 s, f = 3.15274. Structure annealed in 28 s, f = 24.4263. Structure annealed in 28 s, f = 3.10077. Structure annealed in 28 s, f = 5.92446. Structure annealed in 28 s, f = 2.64980. Structure annealed in 28 s, f = 2.14320. Structure annealed in 27 s, f = 1.39731. Structure annealed in 27 s, f = 3.16753. Structure annealed in 27 s, f = 2.89157. Structure annealed in 27 s, f = 2.76178. Structure annealed in 27 s, f = 1.97955. Structure annealed in 28 s, f = 5.92934. Structure annealed in 28 s, f = 2.38547. Structure annealed in 27 s, f = 3.19556. Structure annealed in 28 s, f = 11.2919. Structure annealed in 27 s, f = 2.01585. Structure annealed in 28 s, f = 3.17973. Structure annealed in 26 s, f = 2.57213. Structure annealed in 26 s, f = 2.59005. Structure annealed in 27 s, f = 5.49054. Structure annealed in 27 s, f = 1.69785. Structure annealed in 27 s, f = 2.12648. Structure annealed in 28 s, f = 3.38772. Structure annealed in 27 s, f = 2.77472. Structure annealed in 27 s, f = 2.64300. Structure annealed in 27 s, f = 1.73462. Structure annealed in 28 s, f = 2.48006. Structure annealed in 27 s, f = 3.83053. Structure annealed in 27 s, f = 3.45917. Structure annealed in 27 s, f = 2.34205. Structure annealed in 27 s, f = 4.22003. Structure annealed in 27 s, f = 3.01183. Structure annealed in 27 s, f = 4.24965. Structure annealed in 28 s, f = 3.28127. Structure annealed in 27 s, f = 2.39796. Structure annealed in 27 s, f = 5.96675. Structure annealed in 28 s, f = 11.6844. Structure annealed in 26 s, f = 4.28112. Structure annealed in 26 s, f = 2.95927. Structure annealed in 27 s, f = 10.2037. Structure annealed in 27 s, f = 3.00074. Structure annealed in 28 s, f = 6.64300. Structure annealed in 28 s, f = 3.06934. Structure annealed in 27 s, f = 3.26844. Structure annealed in 27 s, f = 3.90025. Structure annealed in 28 s, f = 4.05441. Structure annealed in 28 s, f = 1.93628. Structure annealed in 27 s, f = 4.53481. Structure annealed in 27 s, f = 2.64336. Structure annealed in 27 s, f = 2.32096. Structure annealed in 28 s, f = 3.14986. Structure annealed in 28 s, f = 2.96221. Structure annealed in 27 s, f = 3.71241. Structure annealed in 27 s, f = 2.11665. Structure annealed in 27 s, f = 3.64663. Structure annealed in 28 s, f = 1.75190. Structure annealed in 28 s, f = 1.73679. Structure annealed in 26 s, f = 4.69037. Structure annealed in 26 s, f = 4.17952. Structure annealed in 27 s, f = 6.94192. Structure annealed in 27 s, f = 1.99986. Structure annealed in 27 s, f = 3.85772. Structure annealed in 27 s, f = 2.34135. Structure annealed in 27 s, f = 3.44629. Structure annealed in 27 s, f = 2.85220. Structure annealed in 27 s, f = 2.47682. Structure annealed in 27 s, f = 2.30239. Structure annealed in 27 s, f = 10.4436. Structure annealed in 28 s, f = 2.81806. Structure annealed in 27 s, f = 1.81149. Structure annealed in 28 s, f = 3.23687. Structure annealed in 27 s, f = 2.92757. Structure annealed in 27 s, f = 2.30639. Structure annealed in 28 s, f = 2.10654. Structure annealed in 28 s, f = 13.2857. Structure annealed in 28 s, f = 2.60617. Structure annealed in 28 s, f = 4.38924. Structure annealed in 26 s, f = 2.98991. Structure annealed in 26 s, f = 1.50849. Structure annealed in 27 s, f = 2.60750. Structure annealed in 27 s, f = 3.08779. Structure annealed in 27 s, f = 2.14346. Structure annealed in 27 s, f = 2.85811. Structure annealed in 27 s, f = 6.56160. Structure annealed in 27 s, f = 2.44326. Structure annealed in 27 s, f = 1.84970. Structure annealed in 27 s, f = 1.83848. Structure annealed in 27 s, f = 1.89424. Structure annealed in 27 s, f = 4.10243. Structure annealed in 27 s, f = 4.60368. Structure annealed in 27 s, f = 3.10829. Structure annealed in 27 s, f = 6.80316. Structure annealed in 28 s, f = 1.57927. Structure annealed in 27 s, f = 2.80553. Structure annealed in 27 s, f = 2.06645. Structure annealed in 28 s, f = 12.5206. Structure annealed in 28 s, f = 3.39829. 100 structures finished in 141 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 1.40 7 7.2 0.40 1 2.6 0.20 0 23.8 2.30 2 1.51 9 7.8 0.38 0 2.8 0.15 0 24.4 2.70 3 1.58 7 8.0 0.40 0 2.9 0.16 0 26.1 3.39 4 1.65 9 7.9 0.43 0 2.8 0.15 0 24.7 2.46 5 1.70 9 8.8 0.37 0 3.5 0.16 0 17.3 2.46 6 1.73 9 7.8 0.38 0 3.4 0.19 0 25.4 3.31 7 1.74 9 8.5 0.39 0 2.9 0.16 1 41.6 5.87 8 1.75 9 8.2 0.43 1 3.2 0.22 0 30.2 3.23 9 1.81 8 9.1 0.37 1 3.9 0.20 0 33.2 2.53 10 1.84 9 9.1 0.42 0 2.8 0.15 0 34.5 4.08 11 1.85 9 8.6 0.42 1 3.7 0.22 0 21.3 2.66 12 1.89 8 8.1 0.46 1 3.7 0.20 0 30.7 3.88 13 1.94 7 9.1 0.43 0 3.3 0.18 0 37.4 4.20 14 1.98 10 8.9 0.40 0 3.9 0.15 0 22.6 3.26 15 2.00 10 8.7 0.44 1 3.6 0.20 0 21.5 4.56 16 2.02 10 8.0 0.40 1 3.5 0.24 1 30.0 5.89 17 2.07 13 9.6 0.38 1 3.5 0.21 0 32.6 3.99 18 2.11 12 9.6 0.44 0 3.1 0.16 0 23.5 2.89 19 2.12 8 8.5 0.59 1 3.7 0.28 0 26.3 2.89 20 2.13 8 9.6 0.41 1 3.9 0.21 1 35.7 5.49 Ave 1.84 9 8.5 0.42 1 3.3 0.19 0 28.1 3.60 +/- 0.20 1 0.7 0.05 1 0.4 0.04 0 6.1 1.10 Min 1.40 7 7.2 0.37 0 2.6 0.15 0 17.3 2.30 Max 2.13 13 9.6 0.59 1 3.9 0.28 1 41.6 5.89 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 66 10 1 0 2 65 10 2 0 3 65 11 1 0 4 64 13 0 0 5 63 12 2 0 6 63 13 1 0 7 64 9 4 0 8 60 15 2 0 9 65 10 2 0 10 64 10 3 0 11 62 14 1 0 12 63 12 2 0 13 63 10 4 0 14 63 13 1 0 15 65 11 1 0 16 64 12 1 0 17 65 11 1 0 18 64 11 2 0 19 63 13 0 1 (THR 42) 20 63 12 2 0 all 83% 15% 2% 0% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 03-Feb-2004 21:42:09