03-Feb-2004 22:18:22 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, 2758 peaks, 2381 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, 1714 peaks, 1209 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, 2381 peaks, 2381 assignments. - celeg: peaks set volume=abs(volume) Volume of 2381 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 2381 peaks, 717 of 2381 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 971 of 2381 peaks, 971 of 2381 assignments selected. 971 of 2381 peaks, 971 of 2381 assignments selected. Calibration function: 1.56E+06 * 1/d**4 770 upper limits added, 11 at lower, 326 at upper limit, average 5.06 A. Calibration class: methyl 693 of 2381 peaks, 693 of 2381 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, 2039 upper limits, 2039 assignments. - celeg: distance delete 2039 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, 1209 peaks, 1209 assignments. - celeg: peaks set volume=abs(volume) Volume of 1209 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 731 of 1209 peaks, 731 of 1209 assignments selected. Calibration function: 1.20E+07 * 1/d**6 643 upper limits added, 0 at lower, 2 at upper limit, average 3.75 A. Calibration class: side-chain 305 of 1209 peaks, 305 of 1209 assignments selected. 305 of 1209 peaks, 305 of 1209 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 1209 peaks, 173 of 1209 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, 1109 upper limits, 1109 assignments. - celeg: distance delete 1109 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, 2039 upper limits, 2039 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1109 upper limits, 1109 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: 1726 - celeg: distance check Distance constraint Score Upper HA PHE 51 - HA LEU 57 27.75 Upper HA VAL 4 - HA PRO 23 21.50 Upper HA VAL 4 - HN ALA 24 19.50 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 - HN LYS+ 58 23.50 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 THR 10 - HA HIS 80 6.50 Upper HA ILE 48 - HA ALA 81 14.00 Upper HN ARG+ 47 - HA ALA 81 10.50 Upper HA ASP- 52 - HA TYR 77 14.25 Upper HB3 LEU 68 - HB VAL 73 7.75 Upper HB2 LEU 68 - HB VAL 73 7.75 Upper HG LEU 68 - HB VAL 73 7.75 Upper QE TYR 5 - HB2 LEU 68 12.00 Upper HA ALA 24 - HB2 LEU 68 13.50 Upper HA ALA 24 - HB3 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 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 HA1 GLY 25 - HB2 SER 67 15.50 Upper QD TYR 5 - HA ALA 24 14.50 Upper HG2 MET 26 - HN LEU 31 2.25 Upper HG3 MET 26 - HN LEU 31 2.25 Upper HB2 LEU 28 - HA2 GLY 64 24.75 Upper HB3 LEU 28 - HA2 GLY 64 24.75 Upper HB3 LEU 28 - HA1 GLY 64 24.75 Upper HB2 LEU 28 - HA1 GLY 64 24.75 Upper QB ASN 29 - HA1 GLY 64 21.25 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 - HB2 HIS 80 18.50 Upper HB2 GLN 49 - HD2 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 HG LEU 50 - QB TYR 77 10.25 Upper HG LEU 50 - HA VAL 73 3.50 Upper HB3 PHE 51 - QB ARG+ 78 16.25 Upper HA PHE 51 - HG2 LYS+ 58 23.50 Upper HA PHE 51 - QE TYR 77 14.75 Upper QD PHE 51 - HA LEU 57 27.75 Upper QE PHE 51 - HB2 LEU 57 27.75 Upper HE3 LYS+ 58 - QE TYR 77 4.00 Upper HE2 LYS+ 58 - QE TYR 77 4.00 Upper HN ASP- 52 - QD LYS+ 58 14.25 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 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 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 QD TYR 5 - HB VAL 73 7.00 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 HN GLN 49 - HB2 HIS 80 18.50 Upper HB2 GLN 49 - HB3 HIS 80 18.50 Upper HB2 LEU 50 - HB3 LYS+ 58 19.00 Upper HB3 LEU 50 - HB3 LYS+ 58 19.00 Upper HA ASP- 52 - QD TYR 77 14.25 Upper HG LEU 50 - HA ILE 79 13.75 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 2.00 Upper HB3 GLN 49 - HB3 HIS 80 18.50 Upper HB3 GLU- 36 - HA THR 42 15.25 Upper HB2 PHE 51 - QB ARG+ 78 16.25 Upper HA GLU- 3 - QB ALA 24 12.50 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 QG1 VAL 4 - QD LYS+ 21 14.00 Upper QG2 VAL 4 - QD LYS+ 21 14.00 Upper QD1 ILE 9 - QE TYR 22 3.00 Upper QD1 ILE 9 - QD TYR 22 3.00 Upper QD1 ILE 9 - HN ILE 79 3.75 Upper QD1 ILE 9 - HN LYS+ 20 9.00 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 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 QD1 LEU 7 - HB2 TYR 22 16.75 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 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 QB ALA 24 - HN LYS+ 69 9.25 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 QD2 LEU 28 - HB2 LEU 61 9.00 Upper QD1 LEU 28 - HA LEU 61 9.00 Upper HB2 GLU- 36 - QG1 VAL 43 17.50 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 - QG2 THR 85 14.00 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 - 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 HE21 GLN 49 - QD1 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 QD1 LEU 28 - HB3 LEU 61 9.00 Upper QD2 LEU 28 - HA2 GLY 64 24.75 Upper QD1 LEU 28 - HA2 GLY 64 24.75 Upper QD2 LEU 28 - HA1 GLY 64 24.75 Upper QD1 LEU 28 - HA1 GLY 64 24.75 Upper HD22 ASN 29 - QB ALA 65 16.00 Upper HD21 ASN 29 - QB ALA 65 16.00 Upper HB2 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 QD1 ILE 48 - HA ALA 81 14.00 Upper HB3 ASN 12 - QG1 VAL 82 18.50 Upper HD22 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 HB2 ASN 12 - QG1 VAL 82 18.50 Upper HG2 GLU- 36 - QG1 VAL 43 17.50 Upper HB2 SER 45 - QG2 VAL 84 20.00 Upper HB2 GLU- 36 - QG2 VAL 43 17.50 Upper HB3 ASP- 63 - QD2 LEU 71 6.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper QB ALA 24 - HB3 LYS+ 69 9.25 Upper QB ALA 24 - HB2 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 HA THR 11 - HN ALA 81 11.25 Upper HA LEU 50 - HN HIS 80 14.50 Upper HN GLN 49 - HN HIS 80 18.50 Upper HA ILE 9 - HN ILE 79 3.75 Upper HN GLU- 8 - HN ILE 79 2.00 Upper HN ARG+ 47 - HA ASP- 83 17.25 Upper HN GLN 49 - HA ALA 81 12.00 Upper HA GLU- 3 - HN ALA 24 12.50 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 - HN TYR 22 13.75 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 HA ASP- 6 - HN TYR 22 13.50 Upper HA LEU 7 - HN TYR 77 9.50 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 THR 10 - HN ALA 81 5.25 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 HN ARG+ 47 - HN VAL 82 16.75 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 HA LEU 7 - HN GLY 76 10.50 Upper HN THR 11 - HA HIS 80 8.25 Upper HN GLY 53 - HA TYR 77 8.50 Upper HN ILE 9 - HN MET 18 8.00 Upper HN LEU 28 - HN LYS+ 66 2.75 Upper HN GLU- 8 - HA ARG+ 78 3.25 Upper HN LEU 7 - HN TYR 22 16.75 Upper HN TYR 5 - HN ALA 24 14.50 Upper HN THR 11 - HN ALA 81 11.25 Upper HN VAL 4 - HN ALA 24 19.50 Upper HN MET 46 - HN VAL 84 25.25 Upper HN SER 45 - HN VAL 84 20.00 Upper HN ILE 48 - HN LEU 61 6.00 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 - HN ARG+ 78 16.25 Upper HN PHE 51 - HA LEU 57 27.75 Upper HA LEU 68 - HN GLY 72 11.00 Upper HN PHE 51 - HA ILE 79 12.00 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 - 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 HB2 PHE 51 - HN ARG+ 78 16.25 Upper HB3 PHE 51 - HN ARG+ 78 16.25 Upper HG LEU 50 - HN ARG+ 78 11.75 Upper HN ASP- 52 - HG2 LYS+ 58 14.25 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 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 HD22 ASN 12 - HD22 ASN 88 6.50 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 - QE TYR 77 8.50 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 HD22 ASN 12 - QG GLU- 89 4.25 Upper HN LEU 7 - QD TYR 22 16.75 Upper HD21 ASN 12 - HN ASP- 83 11.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 14.50 Upper HD22 ASN 29 - HN ALA 65 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 GLN 49 - HB3 HIS 80 18.50 Upper HN PHE 51 - QD TYR 77 14.75 Upper HN PHE 51 - QB 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 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 QG2 ILE 9 - HN MET 18 8.00 Upper QG2 THR 41 - HN MET 46 6.25 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 HE21 GLN 49 - QD2 LEU 57 12.50 Upper HE22 GLN 49 - QD2 LEU 57 12.50 Upper HE22 GLN 49 - QD1 LEU 57 12.50 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 12.00 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 QE TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA ARG+ 74 9.25 Upper QD TYR 5 - HB2 LEU 68 12.00 Upper QD TYR 5 - HB3 LEU 68 12.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QE TYR 5 - HA ALA 24 14.50 Upper QE TYR 5 - HA ARG+ 74 9.25 Upper QE TYR 5 - HB VAL 73 7.00 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 QE PHE 51 - HB3 LEU 57 27.75 Upper QD PHE 51 - HB2 HIS 80 8.75 Upper QE PHE 51 - HA LEU 57 27.75 Upper QD PHE 51 - HB3 HIS 80 8.75 Upper HA VAL 73 - QD TYR 77 7.25 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 HA ASP- 52 - QE TYR 77 14.25 Upper HB2 ASP- 52 - QE TYR 77 14.25 Upper QD LYS+ 58 - QE TYR 77 4.00 Upper HB2 ASP- 52 - QD TYR 77 14.25 Upper HB3 ASN 12 - HE1 HIS 80 5.50 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 - QE TYR 77 14.25 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 2.00 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 2.00 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, 1726 upper limits, 1726 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 344 448 325 609 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 27 s, f = 2.53109. Structure annealed in 27 s, f = 1.48407. Structure annealed in 27 s, f = 2.79046. Structure annealed in 26 s, f = 1.59830. Structure annealed in 27 s, f = 7.13308. Structure annealed in 27 s, f = 7.85677. Structure annealed in 27 s, f = 5.03258. Structure annealed in 27 s, f = 2.12409. Structure annealed in 27 s, f = 1.72888. Structure annealed in 28 s, f = 2.06675. Structure annealed in 27 s, f = 2.18937. Structure annealed in 27 s, f = 2.05346. Structure annealed in 28 s, f = 0.648902. Structure annealed in 28 s, f = 2.78659. Structure annealed in 27 s, f = 1.27162. Structure annealed in 28 s, f = 2.02862. Structure annealed in 27 s, f = 4.18041. Structure annealed in 27 s, f = 2.35446. Structure annealed in 28 s, f = 3.20417. Structure annealed in 28 s, f = 2.67465. Structure annealed in 27 s, f = 2.47370. Structure annealed in 28 s, f = 1.86606. Structure annealed in 27 s, f = 2.99022. Structure annealed in 27 s, f = 1.90106. Structure annealed in 27 s, f = 11.4528. Structure annealed in 27 s, f = 1.02627. Structure annealed in 27 s, f = 4.08060. Structure annealed in 27 s, f = 0.760490. Structure annealed in 27 s, f = 3.88275. Structure annealed in 27 s, f = 11.9006. Structure annealed in 27 s, f = 2.56458. Structure annealed in 27 s, f = 1.13572. Structure annealed in 28 s, f = 1.25216. Structure annealed in 27 s, f = 2.48097. Structure annealed in 27 s, f = 6.21239. Structure annealed in 27 s, f = 1.61480. Structure annealed in 27 s, f = 2.41322. Structure annealed in 28 s, f = 0.969425. Structure annealed in 28 s, f = 1.46136. Structure annealed in 27 s, f = 1.42603. Structure annealed in 27 s, f = 1.45756. Structure annealed in 27 s, f = 0.563372. Structure annealed in 27 s, f = 1.55745. Structure annealed in 27 s, f = 1.66913. Structure annealed in 27 s, f = 5.06666. Structure annealed in 27 s, f = 3.75190. Structure annealed in 27 s, f = 1.35132. Structure annealed in 27 s, f = 6.42792. Structure annealed in 27 s, f = 1.48514. Structure annealed in 28 s, f = 0.595892. Structure annealed in 27 s, f = 1.88970. Structure annealed in 28 s, f = 3.24817. Structure annealed in 28 s, f = 37.7197. Structure annealed in 28 s, f = 1.39919. Structure annealed in 28 s, f = 5.18010. Structure annealed in 28 s, f = 0.777199. Structure annealed in 28 s, f = 1.62229. Structure annealed in 28 s, f = 1.57635. Structure annealed in 28 s, f = 2.50071. Structure annealed in 27 s, f = 1.64485. Structure annealed in 27 s, f = 4.87610. Structure annealed in 27 s, f = 1.54403. Structure annealed in 27 s, f = 1.95234. Structure annealed in 27 s, f = 1.97709. Structure annealed in 28 s, f = 1.62367. Structure annealed in 27 s, f = 1.20271. Structure annealed in 27 s, f = 1.50605. Structure annealed in 27 s, f = 0.766024. Structure annealed in 27 s, f = 2.09669. Structure annealed in 27 s, f = 1.09911. Structure annealed in 28 s, f = 1.15794. Structure annealed in 27 s, f = 2.27124. Structure annealed in 27 s, f = 6.04430. Structure annealed in 27 s, f = 7.22836. Structure annealed in 27 s, f = 2.80981. Structure annealed in 27 s, f = 1.65109. Structure annealed in 27 s, f = 2.98466. Structure annealed in 28 s, f = 3.00808. Structure annealed in 28 s, f = 1.39805. Structure annealed in 28 s, f = 16.3400. Structure annealed in 27 s, f = 0.836171. Structure annealed in 27 s, f = 2.75164. Structure annealed in 27 s, f = 1.40726. Structure annealed in 27 s, f = 2.62293. Structure annealed in 27 s, f = 14.7747. Structure annealed in 27 s, f = 1.82791. Structure annealed in 27 s, f = 2.23626. Structure annealed in 27 s, f = 3.22027. Structure annealed in 27 s, f = 9.89900. Structure annealed in 28 s, f = 2.32300. Structure annealed in 28 s, f = 1.02354. Structure annealed in 28 s, f = 2.09044. Structure annealed in 27 s, f = 1.64895. Structure annealed in 28 s, f = 1.53005. Structure annealed in 27 s, f = 5.93408. Structure annealed in 28 s, f = 2.42821. Structure annealed in 28 s, f = 6.64991. Structure annealed in 27 s, f = 2.60294. Structure annealed in 27 s, f = 1.20806. Structure annealed in 28 s, f = 2.74031. 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 0.56 1 4.4 0.20 0 1.6 0.15 0 14.0 2.08 2 0.60 0 4.3 0.18 0 1.6 0.15 0 16.3 2.01 3 0.65 2 4.4 0.25 0 2.0 0.15 0 16.8 3.44 4 0.76 1 5.0 0.23 0 2.3 0.15 0 14.2 4.32 5 0.77 2 4.7 0.28 0 1.9 0.15 0 15.2 3.71 6 0.78 2 5.3 0.25 0 2.2 0.15 0 15.3 2.52 7 0.84 3 4.7 0.33 0 1.9 0.18 0 18.2 3.31 8 0.97 1 6.2 0.36 0 2.3 0.15 0 17.8 2.15 9 1.02 2 6.3 0.35 0 2.4 0.16 0 16.2 2.23 10 1.03 4 5.6 0.37 0 2.0 0.16 0 15.7 2.63 11 1.10 3 6.8 0.33 0 2.4 0.16 0 16.8 3.99 12 1.14 2 6.1 0.22 0 3.0 0.16 1 33.1 6.27 13 1.16 4 7.4 0.28 0 2.8 0.16 0 23.9 3.22 14 1.20 5 6.8 0.33 0 2.2 0.15 0 28.3 4.72 15 1.21 3 7.3 0.37 0 2.5 0.18 0 18.8 4.45 16 1.25 4 6.8 0.45 0 2.8 0.16 0 25.2 2.86 17 1.27 5 7.1 0.50 0 2.5 0.16 0 21.3 3.03 18 1.35 2 6.9 0.32 0 3.6 0.19 0 18.6 4.11 19 1.40 2 6.9 0.52 1 2.7 0.22 1 35.4 7.55 20 1.40 6 7.0 0.27 1 3.5 0.21 0 25.0 4.97 Ave 1.02 3 6.0 0.32 0 2.4 0.17 0 20.3 3.68 +/- 0.26 2 1.1 0.09 0 0.5 0.02 0 6.1 1.40 Min 0.56 0 4.3 0.18 0 1.6 0.15 0 14.0 2.01 Max 1.40 6 7.4 0.52 1 3.6 0.22 1 35.4 7.55 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 66 11 0 0 2 65 12 0 0 3 66 7 4 0 4 64 13 0 0 5 65 12 0 0 6 65 11 1 0 7 65 11 1 0 8 64 13 0 0 9 64 12 0 1 (THR 42) 10 63 10 4 0 11 64 12 1 0 12 65 10 2 0 13 64 10 3 0 14 64 11 2 0 15 65 11 1 0 16 64 11 2 0 17 63 12 2 0 18 64 10 3 0 19 66 10 1 0 20 67 8 2 0 all 84% 14% 2% 0% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 03-Feb-2004 22:22:05