10-Feb-2004 12:28:51 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> cyana> cyana> - celeg: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - celeg: read seq ./celeg.seq Sequence file "./celeg.seq" read, 90 residues. - celeg: peakcheck peaks=c13no,n15no,c13noar prot=celeg ------------------------------------------------------------ Peak list : c13no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "c13no.peaks" read, 229 peaks, 160 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 N GLY 25 131.974 99.100 120.100 CG LYS+ 32 26.711 20.900 26.440 HA ASP- 52 2.993 3.090 6.160 QD1 LEU 71 1.756 -1.030 1.310 HN ARG+ 74 4.918 6.520 9.980 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks 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 QD1 LEU 68 0.855 0.885 0.041 2 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 104 1 0.041 QD1 LEU 68 123 1 0.030 HD3 PRO 23 150 1 0.031 HA PHE 51 169 1 -0.156 HB3 LYS+ 58 206 1 0.050 QG2 THR 10 5 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 37 not found in chemical shift list. *** WARNING: Assignment of peak 38 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 156 not found in chemical shift list. *** WARNING: Assignment of peak 223 not found in chemical shift list. *** WARNING: Assignment of peak 224 not found in chemical shift list. *** WARNING: Assignment of peak 225 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 228 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 279 not found in chemical shift list. *** WARNING: Assignment of peak 280 not found in chemical shift list. *** WARNING: Assignment of peak 281 not found in chemical shift list. *** WARNING: Assignment of peak 282 not found in chemical shift list. *** WARNING: Assignment of peak 285 not found in chemical shift list. *** WARNING: Assignment of peak 294 not found in chemical shift list. *** WARNING: Assignment of peak 338 not found in chemical shift list. *** WARNING: Assignment of peak 339 not found in chemical shift list. *** WARNING: Assignment of peak 342 not found in chemical shift list. *** WARNING: Assignment of peak 346 not found in chemical shift list. *** WARNING: Assignment of peak 347 not found in chemical shift list. *** WARNING: Assignment of peak 383 not found in chemical shift list. *** WARNING: Assignment of peak 386 not found in chemical shift list. *** WARNING: Assignment of peak 387 not found in chemical shift list. *** WARNING: Assignment of peak 389 not found in chemical shift list. *** WARNING: Assignment of peak 422 not found in chemical shift list. *** WARNING: Assignment of peak 424 not found in chemical shift list. *** WARNING: Assignment of peak 425 not found in chemical shift list. *** WARNING: Assignment of peak 441 not found in chemical shift list. *** WARNING: Assignment of peak 442 not found in chemical shift list. *** WARNING: Assignment of peak 466 not found in chemical shift list. *** WARNING: Assignment of peak 467 not found in chemical shift list. *** WARNING: Assignment of peak 468 not found in chemical shift list. *** WARNING: Assignment of peak 509 not found in chemical shift list. *** WARNING: Assignment of peak 510 not found in chemical shift list. *** WARNING: Assignment of peak 511 not found in chemical shift list. *** WARNING: Assignment of peak 512 not found in chemical shift list. *** WARNING: Assignment of peak 515 not found in chemical shift list. *** WARNING: Assignment of peak 516 not found in chemical shift list. *** WARNING: Assignment of peak 520 not found in chemical shift list. *** WARNING: Assignment of peak 526 not found in chemical shift list. *** WARNING: Assignment of peak 528 not found in chemical shift list. *** WARNING: Assignment of peak 529 not found in chemical shift list. *** WARNING: Assignment of peak 531 not found in chemical shift list. *** WARNING: Assignment of peak 532 not found in chemical shift list. *** WARNING: Assignment of peak 533 not found in chemical shift list. *** WARNING: Assignment of peak 535 not found in chemical shift list. *** WARNING: Assignment of peak 586 not found in chemical shift list. *** WARNING: Assignment of peak 590 not found in chemical shift list. *** WARNING: Assignment of peak 886 not found in chemical shift list. *** WARNING: Assignment of peak 887 not found in chemical shift list. *** WARNING: Assignment of peak 888 not found in chemical shift list. *** WARNING: Assignment of peak 931 not found in chemical shift list. *** WARNING: Assignment of peak 933 not found in chemical shift list. *** WARNING: Assignment of peak 935 not found in chemical shift list. *** WARNING: Assignment of peak 936 not found in chemical shift list. *** WARNING: Assignment of peak 937 not found in chemical shift list. *** WARNING: Assignment of peak 939 not found in chemical shift list. *** WARNING: Assignment of peak 992 not found in chemical shift list. *** WARNING: Assignment of peak 994 not found in chemical shift list. *** WARNING: Assignment of peak 995 not found in chemical shift list. *** WARNING: Assignment of peak 996 not found in chemical shift list. *** WARNING: Assignment of peak 1014 not found in chemical shift list. *** WARNING: Assignment of peak 1015 not found in chemical shift list. *** WARNING: Assignment of peak 1050 not found in chemical shift list. *** WARNING: Assignment of peak 1051 not found in chemical shift list. *** WARNING: Assignment of peak 1053 not found in chemical shift list. *** WARNING: Assignment of peak 1054 not found in chemical shift list. *** WARNING: Assignment of peak 1055 not found in chemical shift list. *** WARNING: Assignment of peak 1058 not found in chemical shift list. *** WARNING: Assignment of peak 1220 not found in chemical shift list. *** WARNING: Assignment of peak 1221 not found in chemical shift list. *** WARNING: Assignment of peak 1395 not found in chemical shift list. *** WARNING: Assignment of peak 1407 not found in chemical shift list. *** WARNING: Assignment of peak 1408 not found in chemical shift list. *** WARNING: Assignment of peak 1409 not found in chemical shift list. *** WARNING: Assignment of peak 1410 not found in chemical shift list. *** WARNING: Assignment of peak 1481 not found in chemical shift list. *** WARNING: Assignment of peak 1482 not found in chemical shift list. *** WARNING: Assignment of peak 1483 not found in chemical shift list. *** WARNING: Assignment of peak 1487 not found in chemical shift list. *** WARNING: Assignment of peak 1488 not found in chemical shift list. *** WARNING: Assignment of peak 1490 not found in chemical shift list. *** WARNING: Assignment of peak 1491 not found in chemical shift list. *** WARNING: Assignment of peak 1493 not found in chemical shift list. *** WARNING: Assignment of peak 1494 not found in chemical shift list. *** WARNING: Assignment of peak 1495 not found in chemical shift list. *** WARNING: Assignment of peak 1496 not found in chemical shift list. *** WARNING: Assignment of peak 1497 not found in chemical shift list. *** WARNING: Assignment of peak 1498 not found in chemical shift list. *** WARNING: Assignment of peak 1499 not found in chemical shift list. *** WARNING: Assignment of peak 1500 not found in chemical shift list. *** WARNING: Assignment of peak 1503 not found in chemical shift list. *** WARNING: Assignment of peak 1511 not found in chemical shift list. *** WARNING: Assignment of peak 1515 not found in chemical shift list. *** WARNING: Assignment of peak 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. *** WARNING: Assignment of peak 2006 not found in chemical shift list. Peak list "n15no.peaks" read, 1712 peaks, 1211 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 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 QG1 VAL 82 0.696 0.682 0.041 10 6 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 2003 1 -0.030 HA GLU- 8 18 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 936 chemical shifts. - peakcheck: read peaks c13noar *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "c13noar.peaks" read, 229 peaks, 160 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 QD1 LEU 68 0.855 0.885 0.041 2 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 104 1 0.041 QD1 LEU 68 123 1 0.030 HD3 PRO 23 150 1 0.031 HA PHE 51 169 1 -0.156 HB3 LYS+ 58 206 1 0.050 QG2 THR 10 5 deviations larger than tolerance. - celeg: read prot ./celeg.prot Chemical shift list "./celeg.prot" read, 936 chemical shifts. - celeg: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "./c13no.peaks" read, 160 peaks, 160 assignments. - celeg: peaks set volume=abs(volume) Volume of 160 peaks set. - celeg: 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 QD1 LEU 68 0.855 0.885 0.041 2 5 shifts with spread larger than tolerance. - celeg: caliba bb=6.0E+06 dmax=5.5 Calibration class: backbone 1 of 160 peaks, 1 of 160 assignments selected. Calibration function: 6.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 136 of 160 peaks, 136 of 160 assignments selected. 136 of 160 peaks, 136 of 160 assignments selected. Calibration function: 1.04E+06 * 1/d**4 124 upper limits added, 0 at lower, 59 at upper limit, average 7.13 A. Calibration class: methyl 23 of 160 peaks, 23 of 160 assignments selected. Calibration function: 3.47E+05 * 1/d**4 23 upper limits added, 0 at lower, 6 at upper limit, average 7.65 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 147 upper limits, 147 assignments. - celeg: distance delete 147 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. *** WARNING: Assignment of peak 2006 not found in chemical shift list. Peak list "./n15no.peaks" read, 1211 peaks, 1211 assignments. - celeg: peaks set volume=abs(volume) Volume of 1211 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 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 QG1 VAL 82 0.696 0.682 0.041 10 6 shifts with spread larger than tolerance. - celeg: caliba bb=1.2E+07 dmax=5.5 Calibration class: backbone 734 of 1211 peaks, 734 of 1211 assignments selected. Calibration function: 1.20E+07 * 1/d**6 646 upper limits added, 0 at lower, 2 at upper limit, average 3.75 A. Calibration class: side-chain 304 of 1211 peaks, 304 of 1211 assignments selected. 304 of 1211 peaks, 304 of 1211 assignments selected. Calibration function: 2.08E+06 * 1/d**4 292 upper limits added, 5 at lower, 174 at upper limit, average 5.48 A. Calibration class: methyl 173 of 1211 peaks, 173 of 1211 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, 1111 upper limits, 1111 assignments. - celeg: distance delete 1111 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks HA GLU- 8 5.042 5.022 0.030 4 QG2 THR 10 1.016 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 QG1 VAL 82 0.696 0.682 0.041 10 6 shifts with spread larger than tolerance. - celeg: read peaks ./c13noar.peaks assigned integrated *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 4 not found in chemical shift list. *** WARNING: Assignment of peak 9 not found in chemical shift list. *** WARNING: Assignment of peak 11 not found in chemical shift list. *** WARNING: Assignment of peak 18 not found in chemical shift list. *** WARNING: Assignment of peak 20 not found in chemical shift list. *** WARNING: Assignment of peak 31 not found in chemical shift list. *** WARNING: Assignment of peak 34 not found in chemical shift list. *** WARNING: Assignment of peak 40 not found in chemical shift list. *** WARNING: Assignment of peak 41 not found in chemical shift list. *** WARNING: Assignment of peak 42 not found in chemical shift list. *** WARNING: Assignment of peak 43 not found in chemical shift list. *** WARNING: Assignment of peak 44 not found in chemical shift list. *** WARNING: Assignment of peak 90 not found in chemical shift list. *** WARNING: Assignment of peak 91 not found in chemical shift list. *** WARNING: Assignment of peak 92 not found in chemical shift list. *** WARNING: Assignment of peak 93 not found in chemical shift list. *** WARNING: Assignment of peak 94 not found in chemical shift list. *** WARNING: Assignment of peak 95 not found in chemical shift list. *** WARNING: Assignment of peak 213 not found in chemical shift list. *** WARNING: Assignment of peak 214 not found in chemical shift list. *** WARNING: Assignment of peak 215 not found in chemical shift list. *** WARNING: Assignment of peak 216 not found in chemical shift list. *** WARNING: Assignment of peak 217 not found in chemical shift list. *** WARNING: Assignment of peak 219 not found in chemical shift list. *** WARNING: Assignment of peak 220 not found in chemical shift list. *** WARNING: Assignment of peak 221 not found in chemical shift list. *** WARNING: Assignment of peak 222 not found in chemical shift list. *** WARNING: Assignment of peak 226 not found in chemical shift list. *** WARNING: Assignment of peak 227 not found in chemical shift list. *** WARNING: Assignment of peak 229 not found in chemical shift list. *** WARNING: Assignment of peak 230 not found in chemical shift list. *** WARNING: Assignment of peak 231 not found in chemical shift list. *** WARNING: Assignment of peak 233 not found in chemical shift list. *** WARNING: Assignment of peak 234 not found in chemical shift list. *** WARNING: Assignment of peak 235 not found in chemical shift list. *** WARNING: Assignment of peak 236 not found in chemical shift list. *** WARNING: Assignment of peak 237 not found in chemical shift list. *** WARNING: Assignment of peak 248 not found in chemical shift list. *** WARNING: Assignment of peak 249 not found in chemical shift list. Peak list "./c13noar.peaks" read, 160 peaks, 160 assignments. - celeg: peaks set volume=abs(volume) Volume of 160 peaks set. - celeg: caliba bb=4.0E+06 dmax=6.0 Calibration class: backbone 1 of 160 peaks, 1 of 160 assignments selected. Calibration function: 4.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 136 of 160 peaks, 136 of 160 assignments selected. 136 of 160 peaks, 136 of 160 assignments selected. Calibration function: 6.94E+05 * 1/d**4 124 upper limits added, 0 at lower, 15 at upper limit, average 6.93 A. Calibration class: methyl 23 of 160 peaks, 23 of 160 assignments selected. Calibration function: 2.31E+05 * 1/d**4 23 upper limits added, 0 at lower, 3 at upper limit, average 7.39 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 147 upper limits, 147 assignments. - celeg: distance delete 147 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 147 upper limits, 147 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1111 upper limits, 1111 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 147 upper limits, 147 assignments. - celeg: distance modify Number of modified constraints: 1054 - celeg: distance check Distance constraint Score Upper QE TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HB VAL 73 6.50 Upper QD TYR 5 - HB3 LEU 68 12.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper HN GLY 53 - QE TYR 77 7.50 Upper QE TYR 5 - HB VAL 73 6.50 Upper QE TYR 5 - HB3 LEU 68 12.00 Upper QD PHE 51 - HA GLN 56 12.25 Upper QE PHE 51 - HB2 HIS 80 7.75 Upper QE PHE 51 - HB2 LEU 57 21.00 Upper QD PHE 51 - HA LEU 57 21.00 Upper QE PHE 51 - HA LEU 57 21.00 Upper HG LEU 50 - QD TYR 77 5.00 Upper HA1 GLY 53 - QE TYR 77 7.50 Upper HA2 GLY 53 - QE TYR 77 7.50 Upper HA VAL 73 - QE TYR 77 5.75 Upper QD LYS+ 58 - QE TYR 77 0.00 Upper HB3 ASN 12 - HE1 HIS 80 4.75 Upper HA GLN 49 - HD2 HIS 80 10.75 Upper QE TYR 22 - HD2 LYS+ 34 4.50 Upper HB3 ASP- 52 - QD TYR 77 11.00 Upper QD PHE 51 - QD2 LEU 57 21.00 Upper QE PHE 51 - QD1 LEU 57 21.00 Upper QD PHE 51 - QD1 LEU 57 21.00 Upper QG2 THR 10 - HE1 HIS 80 4.50 Upper QD TYR 22 - QD1 LEU 31 3.00 Upper QE TYR 5 - QB ALA 24 7.50 Upper HA THR 11 - HN ALA 81 8.25 Upper HA LEU 50 - HN HIS 80 10.00 Upper HN GLN 49 - HN HIS 80 10.75 Upper HA ILE 9 - HN ILE 79 1.75 Upper HN ARG+ 47 - HN VAL 82 4.50 Upper HN ARG+ 47 - HA ASP- 83 4.50 Upper HN ARG+ 47 - HA ALA 81 2.25 Upper HN GLN 49 - HA ALA 81 6.50 Upper HA VAL 4 - HN ALA 24 8.00 Upper HN TYR 5 - HN ALA 24 7.50 Upper HA GLU- 3 - HN ALA 24 6.50 Upper HN ILE 48 - HN LEU 61 1.50 Upper HN LEU 7 - HA LYS+ 21 9.75 Upper HN LEU 7 - HN LYS+ 20 6.50 Upper HN LEU 7 - HA LYS+ 20 6.50 Upper HA GLU- 8 - HN LYS+ 20 5.25 Upper HN ILE 9 - HN LYS+ 20 4.00 Upper HN ASP- 6 - HA ASP- 75 6.25 Upper HN ASP- 6 - HN TYR 77 5.00 Upper HN TYR 5 - HN TYR 22 6.00 Upper HN TYR 5 - HA PRO 23 7.00 Upper HA MET 46 - HN VAL 84 7.50 Upper HN ARG+ 47 - HN VAL 84 4.00 Upper HA ASP- 6 - HN TYR 22 7.25 Upper HA LEU 7 - HN TYR 77 5.75 Upper HA THR 10 - HN MET 18 2.00 Upper HA LYS+ 69 - HN VAL 73 2.75 Upper HA LEU 68 - HN VAL 73 3.75 Upper HA ASP- 6 - HN LYS+ 21 7.50 Upper HN LEU 7 - HN LYS+ 21 9.75 Upper HN PHE 51 - HN ARG+ 78 10.25 Upper HN THR 10 - HN ALA 81 4.00 Upper HN THR 10 - HN ILE 79 2.00 Upper HN ASP- 52 - HA LEU 57 12.75 Upper HN ASP- 52 - HN LYS+ 58 9.00 Upper HA ASP- 30 - HN LYS+ 34 2.50 Upper HA ALA 24 - HN LYS+ 69 3.75 Upper HN MET 26 - HN LEU 68 5.50 Upper HA ALA 24 - HN LEU 68 5.50 Upper HA LEU 28 - HN LYS+ 32 1.75 Upper HA PHE 51 - HN GLN 56 12.25 Upper HA TYR 5 - HN ASP- 75 7.50 Upper HN ASN 12 - HA VAL 82 12.75 Upper HA LEU 7 - HN GLY 76 6.00 Upper HN THR 11 - HA HIS 80 6.25 Upper HN GLY 53 - HA TYR 77 7.50 Upper HA PHE 51 - HN LYS+ 58 14.50 Upper HN ILE 9 - HN MET 18 4.00 Upper HN LEU 28 - HN LYS+ 66 2.25 Upper HN GLU- 8 - HA ARG+ 78 2.00 Upper HN GLU- 8 - HN ILE 79 1.25 Upper HN LEU 50 - HN GLY 59 2.50 Upper HN LEU 7 - HN TYR 22 8.00 Upper HN THR 11 - HN ALA 81 8.25 Upper HN VAL 4 - HN ALA 24 8.00 Upper HN MET 46 - HN VAL 84 7.50 Upper HN SER 45 - HN VAL 84 6.00 Upper HN LEU 50 - HN LYS+ 58 9.25 Upper HN LEU 50 - HN LEU 61 0.00 Upper HA PHE 51 - HN LEU 57 21.00 Upper HA TYR 5 - HN GLY 76 6.00 Upper HA ASP- 6 - HN GLY 76 8.50 Upper HA ILE 48 - HN VAL 82 2.50 Upper HA SER 45 - HN VAL 84 6.00 Upper HA SER 45 - HN THR 85 3.25 Upper HA VAL 4 - HN TYR 22 4.25 Upper HA LEU 35 - HN VAL 39 4.75 Upper HN PHE 51 - HA ILE 79 8.50 Upper HA LEU 68 - HN GLY 72 5.00 Upper HN PHE 51 - HA LEU 57 21.00 Upper HA PHE 51 - HN GLY 59 3.75 Upper HN ILE 9 - HA GLU- 19 4.25 Upper HA GLU- 8 - HN MET 18 2.00 Upper HN ILE 9 - HA PRO 17 2.00 Upper HN GLY 25 - HB2 SER 67 5.50 Upper HN GLY 25 - HB3 SER 67 5.50 Upper QB GLU- 3 - HN GLY 25 3.50 Upper HB THR 11 - HN ALA 81 8.25 Upper QD PHE 51 - HN HIS 80 7.75 Upper HB2 GLN 49 - HN HIS 80 10.75 Upper QE PHE 51 - HN LEU 57 21.00 Upper QD PHE 51 - HN LEU 57 21.00 Upper HN GLN 49 - HB2 HIS 80 10.75 Upper HN GLN 49 - HD2 HIS 80 10.75 Upper QB GLU- 3 - HN ALA 24 6.50 Upper QE TYR 5 - HN ALA 24 7.50 Upper HB ILE 48 - HN LEU 61 1.50 Upper HN ASP- 6 - QG LYS+ 21 7.50 Upper HB3 SER 45 - HN VAL 84 6.00 Upper HB2 SER 45 - HN VAL 84 6.00 Upper HB VAL 4 - HN TYR 22 4.25 Upper HB3 LEU 68 - HN VAL 73 3.75 Upper QE TYR 5 - HN VAL 73 6.50 Upper HB2 LEU 68 - HN VAL 73 3.75 Upper QD LYS+ 66 - HN LEU 71 3.00 Upper HB2 PHE 51 - HN ARG+ 78 10.25 Upper HB3 PHE 51 - HN ARG+ 78 10.25 Upper HG LEU 50 - HN ARG+ 78 6.00 Upper HN ASP- 52 - QD LYS+ 58 9.00 Upper HG3 MET 46 - HN VAL 82 3.00 Upper QD TYR 5 - HN ASP- 75 7.50 Upper QE TYR 5 - HN ASP- 75 7.50 Upper HG2 GLU- 36 - HN VAL 43 5.00 Upper HG3 GLU- 36 - HN VAL 43 5.00 Upper HN ASN 12 - HE1 HIS 80 4.75 Upper HG3 GLU- 36 - HN THR 41 2.50 Upper HD21 ASN 29 - HA ALA 65 11.00 Upper HD21 ASN 29 - HA1 GLY 64 11.25 Upper HD21 ASN 29 - HA2 GLY 64 11.25 Upper HD22 ASN 29 - HA ALA 65 11.00 Upper HD22 ASN 29 - HA1 GLY 64 11.25 Upper HD22 ASN 29 - HA2 GLY 64 11.25 Upper HD22 ASN 29 - HN GLY 64 11.25 Upper HB3 ASP- 6 - HN GLY 76 8.50 Upper HB2 ASP- 6 - HN GLY 76 8.50 Upper HG LEU 7 - HN GLY 76 6.00 Upper QD TYR 5 - HN GLY 76 6.00 Upper HN GLY 53 - QD TYR 77 7.50 Upper QD PHE 51 - HN LYS+ 58 14.50 Upper HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper HN LEU 7 - QD TYR 22 8.00 Upper HD21 ASN 12 - HN ASP- 83 7.75 Upper HD22 ASN 12 - HN ASP- 83 7.75 Upper QD TYR 5 - HN ALA 24 7.50 Upper HD22 ASN 29 - HN ALA 65 11.00 Upper HD21 ASN 29 - HN ALA 65 11.00 Upper QD PHE 51 - HN ASP- 55 2.25 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 6.50 Upper QD PHE 51 - HN ARG+ 78 10.25 Upper HN ASN 12 - HB VAL 82 12.75 Upper HD21 ASN 12 - HB VAL 82 12.75 Upper HD22 ASN 12 - HB VAL 82 12.75 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HG2 GLU- 3 - HN ALA 24 6.50 Upper HB2 TYR 5 - HN TYR 22 6.00 Upper HB3 TYR 5 - HN TYR 22 6.00 Upper HG2 GLU- 36 - HN THR 41 2.50 Upper HN GLN 49 - HB3 HIS 80 10.75 Upper HN PHE 51 - QD TYR 77 9.25 Upper HN PHE 51 - QB TYR 77 9.25 Upper HN SER 67 - HG LEU 71 6.50 Upper HG LEU 7 - HN TYR 77 5.75 Upper HB3 GLN 49 - HN HIS 80 10.75 Upper HG2 MET 46 - HN VAL 82 3.00 Upper HN PHE 51 - QB ARG+ 78 10.25 Upper HD21 ASN 29 - HN GLY 64 11.25 Upper HG3 GLU- 3 - HN ALA 24 6.50 Upper QG2 THR 10 - HN ALA 81 4.00 Upper HN GLU- 3 - QB ALA 24 6.50 Upper QD1 ILE 9 - HN LYS+ 20 4.00 Upper QG2 THR 41 - HN VAL 84 0.00 Upper QG2 ILE 9 - HN MET 18 4.00 Upper QG2 THR 41 - HN MET 46 0.75 Upper QB ALA 24 - HN LYS+ 69 3.75 Upper QG2 THR 11 - HN VAL 39 2.50 Upper QG2 THR 41 - HN SER 45 1.50 Upper HD21 ASN 12 - QG1 VAL 82 12.75 Upper HD22 ASN 12 - QG1 VAL 82 12.75 Upper HD22 ASN 12 - QG2 VAL 39 4.50 Upper QG1 VAL 84 - HD21 ASN 88 5.50 Upper QB ALA 13 - HD21 ASN 88 5.00 Upper QG1 VAL 84 - HD22 ASN 88 5.50 Upper HD21 ASN 29 - QB ALA 65 11.00 Upper HD22 ASN 29 - QB ALA 65 11.00 Upper HE21 GLN 49 - QD1 LEU 57 5.00 Upper HE21 GLN 49 - QD2 LEU 57 5.00 Upper HE22 GLN 49 - QD2 LEU 57 5.00 Upper HE22 GLN 49 - QD1 LEU 57 5.00 Upper QG2 THR 10 - HN THR 14 2.25 Upper HN LEU 50 - QG2 ILE 79 7.75 Upper HD21 ASN 12 - QG2 VAL 39 4.50 Upper HN GLN 49 - QB ALA 81 6.50 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper HN PHE 51 - QD1 ILE 79 8.50 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA ALA 24 7.50 Upper QD TYR 5 - HA ARG+ 74 6.75 Upper QD TYR 5 - HB2 LEU 68 12.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QD PHE 51 - HN GLN 56 12.25 Upper QE TYR 5 - HA ALA 24 7.50 Upper QE TYR 5 - HA ARG+ 74 6.75 Upper QE TYR 5 - HB2 LEU 68 12.00 Upper QE TYR 22 - HA LYS+ 34 4.50 Upper QE TYR 22 - HD3 LYS+ 34 4.50 Upper QE PHE 51 - HB3 HIS 80 7.75 Upper QE PHE 51 - HB3 LEU 57 21.00 Upper QD PHE 51 - HB2 HIS 80 7.75 Upper QD PHE 51 - HB3 HIS 80 7.75 Upper HA VAL 73 - QD TYR 77 5.75 Upper HA ASP- 52 - QD TYR 77 11.00 Upper HA ASP- 52 - QE TYR 77 11.00 Upper HB2 ASP- 52 - QE TYR 77 11.00 Upper HB2 ASP- 52 - QD TYR 77 11.00 Upper HB2 GLN 49 - HD2 HIS 80 10.75 Upper HB3 GLN 49 - HD2 HIS 80 10.75 Upper HB2 ASN 12 - HE1 HIS 80 4.75 Upper HA ASN 12 - HE1 HIS 80 4.75 Upper HA THR 11 - HE1 HIS 80 6.25 Upper HB3 ASP- 52 - QE TYR 77 11.00 Upper QD TYR 22 - QD2 LEU 31 3.00 Upper QE PHE 51 - QD2 LEU 57 21.00 Upper QD TYR 5 - QB ALA 24 7.50 Upper QG GLU- 3 - HN ALA 24 6.50 Upper QQG VAL 4 - HN TYR 22 4.25 Upper HN TYR 5 - QB TYR 22 6.00 Upper HN TYR 5 - QQD LEU 68 12.00 Upper QD TYR 5 - QB LEU 68 12.00 Upper QD TYR 5 - QQD LEU 68 12.00 Upper QD TYR 5 - QQG VAL 73 6.50 Upper QD TYR 5 - QB ASP- 75 7.50 Upper QE TYR 5 - QB LEU 68 12.00 Upper QE TYR 5 - QQD LEU 68 12.00 Upper QE TYR 5 - QQG VAL 73 6.50 Upper QE TYR 5 - QB ASP- 75 7.50 Upper QB ASP- 6 - HN LYS+ 20 4.00 Upper QB ASP- 6 - HN GLY 76 8.50 Upper HN LEU 7 - QB LYS+ 20 6.50 Upper HN LEU 7 - QB LYS+ 21 9.75 Upper QB LEU 7 - HN LYS+ 20 6.50 Upper QB LEU 7 - QD TYR 22 8.00 Upper QQD LEU 7 - HN LYS+ 21 9.75 Upper QQD LEU 7 - HN TYR 22 8.00 Upper QQD LEU 7 - QD TYR 22 8.00 Upper QQD LEU 7 - QE TYR 22 8.00 Upper QQD LEU 7 - HN GLY 76 6.00 Upper QQD LEU 7 - HN TYR 77 5.75 Upper QQD LEU 7 - HN ARG+ 78 2.50 Upper HN ILE 9 - QB LYS+ 20 4.00 Upper QG1 ILE 9 - HN MET 18 4.00 Upper QG1 ILE 9 - HN LYS+ 20 4.00 Upper HN THR 10 - QB HIS 80 4.50 Upper HN ASN 12 - QQG VAL 82 12.75 Upper QD2 ASN 12 - QQG VAL 39 4.50 Upper HD21 ASN 12 - QG1 VAL 39 4.50 Upper HD22 ASN 12 - QG1 VAL 39 4.50 Upper QD2 ASN 12 - HA VAL 82 12.75 Upper QD2 ASN 12 - QQG VAL 82 12.75 Upper HD21 ASN 12 - QG2 VAL 82 12.75 Upper HD22 ASN 12 - QG2 VAL 82 12.75 Upper QD2 ASN 12 - QB ASP- 83 7.75 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 6.25 Upper HA ALA 13 - QD2 ASN 88 5.00 Upper QD TYR 22 - QQD LEU 31 3.00 Upper QE TYR 22 - QQD LEU 31 3.00 Upper QE TYR 22 - QB LYS+ 34 4.50 Upper QE TYR 22 - QD LYS+ 34 4.50 Upper QE TYR 22 - QQD LEU 35 2.50 Upper HN ALA 24 - QB LEU 68 5.50 Upper HN ALA 24 - QQD LEU 68 5.50 Upper HN GLY 25 - QB SER 67 5.50 Upper HN GLY 25 - QB LEU 68 7.75 Upper HN GLY 25 - QQD LEU 68 7.75 Upper QA GLY 25 - HN LEU 68 7.75 Upper QA GLY 25 - HN LYS+ 69 4.00 Upper HN MET 26 - QB SER 67 4.00 Upper HN MET 26 - QB LEU 68 5.50 Upper HN MET 26 - QQD LEU 68 5.50 Upper HN SER 27 - QQD LEU 68 1.75 Upper HN LEU 28 - QA GLY 64 6.25 Upper QQD LEU 28 - HN LEU 61 0.50 Upper QQD LEU 28 - HN THR 62 0.50 Upper QQD LEU 28 - HN ALA 65 6.50 Upper HN ASN 29 - QA GLY 64 11.25 Upper QD2 ASN 29 - QA GLY 64 11.25 Upper QD2 ASN 29 - HA ALA 65 11.00 Upper QQD LEU 31 - HN LEU 35 1.75 Upper QE LYS+ 32 - HN MET 46 0.00 Upper QE LYS+ 32 - HN ILE 48 0.00 Upper HN LYS+ 33 - QQG VAL 43 0.00 Upper HN LEU 35 - QQG VAL 39 4.75 Upper HN LEU 35 - QQG VAL 43 2.75 Upper QB LEU 35 - HN VAL 39 4.75 Upper QQD LEU 35 - HN VAL 39 4.75 Upper HN GLU- 36 - QQG VAL 43 5.00 Upper QB GLU- 36 - HN VAL 43 5.00 Upper QG GLU- 36 - HN GLY 40 3.25 Upper QG GLU- 36 - HN THR 42 3.75 Upper QG GLU- 36 - HN VAL 43 5.00 Upper QQG VAL 39 - HN VAL 82 0.50 Upper QQG VAL 39 - HN ASP- 83 0.50 Upper HN MET 46 - QQG VAL 84 7.50 Upper QB MET 46 - HN VAL 84 7.50 Upper QG MET 46 - HN VAL 84 7.50 Upper HN ARG+ 47 - QQG VAL 82 4.50 Upper HN ARG+ 47 - QQG VAL 84 4.00 Upper QB ARG+ 47 - HN VAL 82 4.50 Upper HN ILE 48 - QG GLU- 60 1.00 Upper QB GLN 49 - HD2 HIS 80 10.75 Upper QE2 GLN 49 - QQD LEU 57 5.00 Upper HN LEU 50 - QQD LEU 57 13.00 Upper HN LEU 50 - QB LYS+ 58 9.25 Upper QQD LEU 50 - QD TYR 77 5.00 Upper QQD LEU 50 - QE TYR 77 5.00 Upper HN PHE 51 - QB LYS+ 58 14.50 Upper QB PHE 51 - HN GLN 56 12.25 Upper QB PHE 51 - HN ARG+ 78 10.25 Upper QD PHE 51 - QB LEU 57 21.00 Upper QD PHE 51 - QB LYS+ 58 14.50 Upper QD PHE 51 - QB HIS 80 7.75 Upper QE PHE 51 - QB LEU 57 21.00 Upper QE PHE 51 - QQD LEU 57 21.00 Upper QE PHE 51 - QB HIS 80 7.75 Upper HN ASP- 52 - QG GLN 56 8.50 Upper HN ASP- 52 - QQD LEU 57 12.75 Upper HN ASP- 52 - QG LYS+ 58 9.00 Upper QB ASP- 52 - QE TYR 77 11.00 Upper QG LYS+ 66 - HN ASP- 70 4.50 Upper HN SER 67 - QQD LEU 71 6.50 Upper QB LEU 68 - HN GLY 72 5.00 Upper HN ASP- 83 - QD2 ASN 88 2.75 Upper QQG VAL 84 - QD2 ASN 88 5.50 Upper QG2 VAL 84 - HD21 ASN 88 5.50 Upper QG2 VAL 84 - HD22 ASN 88 5.50 - celeg: write upl celeg.upl Distance constraint file "celeg.upl" written, 1054 upper limits, 1054 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 224 332 188 310 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 23 s, f = 0.931817. Structure annealed in 23 s, f = 19.7606. Structure annealed in 24 s, f = 57.2048. Structure annealed in 23 s, f = 1.64280. Structure annealed in 23 s, f = 4.72450. Structure annealed in 23 s, f = 3.96706. Structure annealed in 23 s, f = 10.5278. Structure annealed in 24 s, f = 53.3779. Structure annealed in 23 s, f = 1.15013. Structure annealed in 23 s, f = 2.48049. Structure annealed in 23 s, f = 10.4735. Structure annealed in 23 s, f = 1.41843. Structure annealed in 23 s, f = 0.754981. Structure annealed in 23 s, f = 22.8109. Structure annealed in 23 s, f = 0.551024. Structure annealed in 23 s, f = 1.32864. Structure annealed in 23 s, f = 2.08570. Structure annealed in 23 s, f = 1.22828. Structure annealed in 23 s, f = 1.02238. Structure annealed in 23 s, f = 5.74969. Structure annealed in 23 s, f = 1.70675. Structure annealed in 23 s, f = 1.25824. Structure annealed in 23 s, f = 5.34980. Structure annealed in 23 s, f = 1.35123. Structure annealed in 23 s, f = 1.62975. Structure annealed in 23 s, f = 1.78489. Structure annealed in 23 s, f = 1.83610. Structure annealed in 24 s, f = 119.705. Structure annealed in 23 s, f = 6.41081. Structure annealed in 23 s, f = 0.874574. Structure annealed in 23 s, f = 0.783247. Structure annealed in 23 s, f = 6.48214. Structure annealed in 23 s, f = 4.49664. Structure annealed in 23 s, f = 14.6592. Structure annealed in 23 s, f = 1.51538. Structure annealed in 24 s, f = 0.482458. Structure annealed in 23 s, f = 1.65393. Structure annealed in 23 s, f = 22.7074. Structure annealed in 23 s, f = 1.53072. Structure annealed in 24 s, f = 56.5267. Structure annealed in 23 s, f = 0.736419. Structure annealed in 23 s, f = 1.48470. Structure annealed in 24 s, f = 62.0498. Structure annealed in 23 s, f = 2.51127. Structure annealed in 23 s, f = 1.47754. Structure annealed in 23 s, f = 1.00618. Structure annealed in 23 s, f = 2.93988. Structure annealed in 23 s, f = 0.959718. Structure annealed in 23 s, f = 1.93408. Structure annealed in 23 s, f = 0.903993. Structure annealed in 23 s, f = 2.01061. Structure annealed in 23 s, f = 2.13184. Structure annealed in 23 s, f = 3.99683. Structure annealed in 23 s, f = 1.38662. Structure annealed in 23 s, f = 1.97519. Structure annealed in 24 s, f = 0.917115. Structure annealed in 23 s, f = 1.44405. Structure annealed in 23 s, f = 1.32670. Structure annealed in 23 s, f = 1.65935. Structure annealed in 23 s, f = 1.56792. Structure annealed in 23 s, f = 1.51143. Structure annealed in 24 s, f = 15.1921. Structure annealed in 23 s, f = 4.16907. Structure annealed in 23 s, f = 11.6476. Structure annealed in 23 s, f = 1.18137. Structure annealed in 23 s, f = 1.31105. Structure annealed in 23 s, f = 7.11520. Structure annealed in 22 s, f = 4.71360. Structure annealed in 24 s, f = 105.118. Structure annealed in 23 s, f = 0.537569. Structure annealed in 23 s, f = 7.82558. Structure annealed in 23 s, f = 1.59221. Structure annealed in 23 s, f = 3.03595. Structure annealed in 23 s, f = 3.35866. Structure annealed in 23 s, f = 10.4550. Structure annealed in 23 s, f = 3.22476. Structure annealed in 24 s, f = 65.8747. Structure annealed in 23 s, f = 2.01807. Structure annealed in 23 s, f = 1.21142. Structure annealed in 23 s, f = 1.21468. Structure annealed in 23 s, f = 4.44697. Structure annealed in 23 s, f = 5.85505. Structure annealed in 23 s, f = 7.21286. Structure annealed in 23 s, f = 1.36597. Structure annealed in 23 s, f = 1.99201. Structure annealed in 23 s, f = 0.818469. Structure annealed in 23 s, f = 3.72435. Structure annealed in 23 s, f = 8.79368. Structure annealed in 23 s, f = 1.78620. Structure annealed in 23 s, f = 4.06726. Structure annealed in 23 s, f = 5.31243. Structure annealed in 23 s, f = 2.45604. Structure annealed in 23 s, f = 3.39269. Structure annealed in 23 s, f = 1.96337. Structure annealed in 23 s, f = 1.15015. Structure annealed in 23 s, f = 2.68573. Structure annealed in 23 s, f = 9.15122. Structure annealed in 20 s, f = 1.34180. Structure annealed in 23 s, f = 0.812664. Structure annealed in 20 s, f = 9.87798. 100 structures finished in 299 s (2 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 0.48 1 3.9 0.23 0 1.3 0.14 0 15.6 2.08 2 0.54 3 3.8 0.24 0 1.1 0.14 0 9.7 2.24 3 0.55 2 3.7 0.25 0 1.3 0.16 0 14.6 2.82 4 0.74 4 4.1 0.25 0 1.9 0.14 0 11.8 2.41 5 0.75 2 5.0 0.26 0 1.6 0.15 0 23.3 4.16 6 0.78 3 4.7 0.23 0 2.1 0.15 0 14.1 1.63 7 0.81 4 3.9 0.46 0 1.7 0.15 0 11.0 2.28 8 0.82 4 5.5 0.22 0 1.7 0.16 0 15.6 2.87 9 0.87 5 4.7 0.26 0 2.1 0.15 0 14.3 1.92 10 0.90 2 4.9 0.24 0 2.6 0.16 0 16.5 3.21 11 0.92 4 5.0 0.38 0 2.1 0.16 0 12.1 1.56 12 0.93 7 5.4 0.30 0 1.8 0.15 0 17.3 3.18 13 0.96 5 5.3 0.24 0 2.1 0.15 1 17.6 7.69 14 1.01 2 5.1 0.40 0 2.2 0.19 1 23.3 7.56 15 1.02 3 5.5 0.31 1 2.1 0.20 0 23.4 4.34 16 1.15 3 6.2 0.25 0 3.4 0.15 0 25.7 3.32 17 1.15 2 5.3 0.28 1 2.9 0.20 1 25.5 5.18 18 1.18 4 4.8 0.71 0 1.7 0.15 0 16.9 2.00 19 1.21 3 5.2 0.37 1 3.1 0.22 0 18.8 2.54 20 1.21 3 4.5 0.76 0 1.8 0.18 0 11.3 1.75 Ave 0.90 3 4.8 0.33 0 2.0 0.16 0 16.9 3.24 +/- 0.22 1 0.6 0.15 0 0.6 0.02 0 4.9 1.73 Min 0.48 1 3.7 0.22 0 1.1 0.14 0 9.7 1.56 Max 1.21 7 6.2 0.76 1 3.4 0.22 1 25.7 7.69 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 64 11 2 0 2 63 11 3 0 3 64 10 3 0 4 63 10 4 0 5 65 11 1 0 6 61 12 3 1 (VAL 73) 7 63 13 1 0 8 65 10 2 0 9 59 14 4 0 10 62 12 3 0 11 61 11 3 2 (ASP- 63, VAL 73) 12 63 10 4 0 13 62 11 4 0 14 60 14 2 1 (ASP- 63) 15 67 8 2 0 16 64 10 2 1 (VAL 73) 17 61 13 3 0 18 63 12 2 0 19 64 7 4 2 (ASP- 54, ASP- 63) 20 60 13 3 1 (ASP- 75) all 81% 14% 4% 1% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 10-Feb-2004 12:34:29