28-Jan-2004 22:31:59
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, 927 chemical shifts.
- peakcheck: read peaks c13no
*** WARNING: Assignment of peak 15 not found in chemical shift list.
*** WARNING: Assignment of peak 17 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 19 not found in chemical shift list.
*** WARNING: Assignment of peak 160 not found in chemical shift list.
*** WARNING: Assignment of peak 161 not found in chemical shift list.
*** WARNING: Assignment of peak 162 not found in chemical shift list.
*** WARNING: Assignment of peak 163 not found in chemical shift list.
*** WARNING: Assignment of peak 175 not found in chemical shift list.
*** WARNING: Assignment of peak 177 not found in chemical shift list.
*** WARNING: Assignment of peak 178 not found in chemical shift list.
*** WARNING: Assignment of peak 179 not found in chemical shift list.
*** WARNING: Assignment of peak 180 not found in chemical shift list.
*** WARNING: Assignment of peak 189 not found in chemical shift list.
*** WARNING: Assignment of peak 190 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
*** WARNING: Assignment of peak 249 not found in chemical shift list.
*** WARNING: Assignment of peak 250 not found in chemical shift list.
*** WARNING: Assignment of peak 251 not found in chemical shift list.
*** WARNING: Assignment of peak 252 not found in chemical shift list.
*** WARNING: Assignment of peak 359 not found in chemical shift list.
*** WARNING: Assignment of peak 360 not found in chemical shift list.
*** WARNING: Assignment of peak 361 not found in chemical shift list.
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 364 not found in chemical shift list.
*** WARNING: Assignment of peak 365 not found in chemical shift list.
*** WARNING: Assignment of peak 366 not found in chemical shift list.
*** WARNING: Assignment of peak 367 not found in chemical shift list.
*** WARNING: Assignment of peak 780 not found in chemical shift list.
*** WARNING: Assignment of peak 781 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 844 not found in chemical shift list.
*** WARNING: Assignment of peak 845 not found in chemical shift list.
*** WARNING: Assignment of peak 846 not found in chemical shift list.
*** WARNING: Assignment of peak 847 not found in chemical shift list.
*** WARNING: Assignment of peak 848 not found in chemical shift list.
*** WARNING: Assignment of peak 849 not found in chemical shift list.
*** WARNING: Assignment of peak 850 not found in chemical shift list.
*** WARNING: Assignment of peak 851 not found in chemical shift list.
*** WARNING: Assignment of peak 852 not found in chemical shift list.
*** WARNING: Assignment of peak 853 not found in chemical shift list.
*** WARNING: Assignment of peak 854 not found in chemical shift list.
*** WARNING: Assignment of peak 855 not found in chemical shift list.
*** WARNING: Assignment of peak 856 not found in chemical shift list.
*** WARNING: Assignment of peak 857 not found in chemical shift list.
*** WARNING: Assignment of peak 858 not found in chemical shift list.
*** WARNING: Assignment of peak 859 not found in chemical shift list.
*** WARNING: Assignment of peak 860 not found in chemical shift list.
*** WARNING: Assignment of peak 861 not found in chemical shift list.
*** WARNING: Assignment of peak 962 not found in chemical shift list.
*** WARNING: Assignment of peak 963 not found in chemical shift list.
*** WARNING: Assignment of peak 964 not found in chemical shift list.
*** WARNING: Assignment of peak 966 not found in chemical shift list.
*** WARNING: Assignment of peak 970 not found in chemical shift list.
*** WARNING: Assignment of peak 971 not found in chemical shift list.
*** WARNING: Assignment of peak 972 not found in chemical shift list.
*** WARNING: Assignment of peak 976 not found in chemical shift list.
*** WARNING: Assignment of peak 1030 not found in chemical shift list.
*** WARNING: Assignment of peak 1031 not found in chemical shift list.
*** WARNING: Assignment of peak 1032 not found in chemical shift list.
*** WARNING: Assignment of peak 1033 not found in chemical shift list.
*** WARNING: Assignment of peak 1034 not found in chemical shift list.
*** WARNING: Assignment of peak 1035 not found in chemical shift list.
*** WARNING: Assignment of peak 1042 not found in chemical shift list.
*** WARNING: Assignment of peak 1161 not found in chemical shift list.
*** WARNING: Assignment of peak 1414 not found in chemical shift list.
*** WARNING: Assignment of peak 1457 not found in chemical shift list.
*** WARNING: Assignment of peak 1472 not found in chemical shift list.
*** WARNING: Assignment of peak 1852 not found in chemical shift list.
*** WARNING: Assignment of peak 1863 not found in chemical shift list.
*** WARNING: Assignment of peak 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, 2682 peaks, 2323 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
N GLY 25 131.974 99.100 120.100
CG LYS+ 32 26.711 20.900 26.440
HA ASP- 52 2.993 3.090 6.160
QD1 LEU 71 1.756 -1.030 1.310
4 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.013 0.413 14
HB3 TYR 22 2.265 2.261 0.043 13
HB3 SER 27 3.909 3.909 0.050 11
HN LYS+ 33 7.672 7.679 0.032 8
CG2 VAL 38 21.489 21.489 41.410 7
QG1 VAL 43 1.002 1.002 0.043 19
HN ARG+ 47 9.062 9.062 0.031 11
CA GLN 49 54.452 54.486 28.762 4
HB2 ASP- 52 2.694 2.693 0.284 9
HB3 LYS+ 58 1.447 1.445 0.069 12
10 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
295 3 41.410 CG2 VAL 38
308 1 -0.101 QG2 THR 10
308 2 -0.172 QG2 THR 10
362 3 41.086 CG2 VAL 38
465 1 -0.413 QG2 THR 10
465 2 -0.277 QG2 THR 10
466 1 0.330 QG2 THR 10
466 2 -0.277 QG2 THR 10
675 3 -28.762 CA GLN 49
1737 1 0.032 HN LYS+ 33
1814 1 -0.033 QG1 VAL 43
2057 1 0.031 HN ARG+ 47
2137 1 0.284 HB2 ASP- 52
2251 1 0.282 HB2 ASP- 52
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
20 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: celeg
- peakcheck: read prot celeg unknown=warn
Chemical shift list "celeg.prot" read, 927 chemical shifts.
- peakcheck: read peaks n15no
*** WARNING: Assignment of peak 37 not found in chemical shift list.
*** WARNING: Assignment of peak 38 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 156 not found in chemical shift list.
*** WARNING: Assignment of peak 223 not found in chemical shift list.
*** WARNING: Assignment of peak 224 not found in chemical shift list.
*** WARNING: Assignment of peak 225 not found in chemical shift list.
*** WARNING: Assignment of peak 227 not found in chemical shift list.
*** WARNING: Assignment of peak 228 not found in chemical shift list.
*** WARNING: Assignment of peak 229 not found in chemical shift list.
*** WARNING: Assignment of peak 230 not found in chemical shift list.
*** WARNING: Assignment of peak 279 not found in chemical shift list.
*** WARNING: Assignment of peak 280 not found in chemical shift list.
*** WARNING: Assignment of peak 281 not found in chemical shift list.
*** WARNING: Assignment of peak 282 not found in chemical shift list.
*** WARNING: Assignment of peak 285 not found in chemical shift list.
*** WARNING: Assignment of peak 294 not found in chemical shift list.
*** WARNING: Assignment of peak 338 not found in chemical shift list.
*** WARNING: Assignment of peak 339 not found in chemical shift list.
*** WARNING: Assignment of peak 342 not found in chemical shift list.
*** WARNING: Assignment of peak 346 not found in chemical shift list.
*** WARNING: Assignment of peak 347 not found in chemical shift list.
*** WARNING: Assignment of peak 383 not found in chemical shift list.
*** WARNING: Assignment of peak 386 not found in chemical shift list.
*** WARNING: Assignment of peak 387 not found in chemical shift list.
*** WARNING: Assignment of peak 389 not found in chemical shift list.
*** WARNING: Assignment of peak 422 not found in chemical shift list.
*** WARNING: Assignment of peak 424 not found in chemical shift list.
*** WARNING: Assignment of peak 425 not found in chemical shift list.
*** WARNING: Assignment of peak 441 not found in chemical shift list.
*** WARNING: Assignment of peak 442 not found in chemical shift list.
*** WARNING: Assignment of peak 466 not found in chemical shift list.
*** WARNING: Assignment of peak 467 not found in chemical shift list.
*** WARNING: Assignment of peak 468 not found in chemical shift list.
*** WARNING: Assignment of peak 509 not found in chemical shift list.
*** WARNING: Assignment of peak 510 not found in chemical shift list.
*** WARNING: Assignment of peak 511 not found in chemical shift list.
*** WARNING: Assignment of peak 512 not found in chemical shift list.
*** WARNING: Assignment of peak 515 not found in chemical shift list.
*** WARNING: Assignment of peak 516 not found in chemical shift list.
*** WARNING: Assignment of peak 520 not found in chemical shift list.
*** WARNING: Assignment of peak 526 not found in chemical shift list.
*** WARNING: Assignment of peak 528 not found in chemical shift list.
*** WARNING: Assignment of peak 529 not found in chemical shift list.
*** WARNING: Assignment of peak 531 not found in chemical shift list.
*** WARNING: Assignment of peak 532 not found in chemical shift list.
*** WARNING: Assignment of peak 533 not found in chemical shift list.
*** WARNING: Assignment of peak 535 not found in chemical shift list.
*** WARNING: Assignment of peak 586 not found in chemical shift list.
*** WARNING: Assignment of peak 590 not found in chemical shift list.
*** WARNING: Assignment of peak 600 not found in chemical shift list.
*** WARNING: Assignment of peak 886 not found in chemical shift list.
*** WARNING: Assignment of peak 887 not found in chemical shift list.
*** WARNING: Assignment of peak 888 not found in chemical shift list.
*** WARNING: Assignment of peak 931 not found in chemical shift list.
*** WARNING: Assignment of peak 933 not found in chemical shift list.
*** WARNING: Assignment of peak 935 not found in chemical shift list.
*** WARNING: Assignment of peak 936 not found in chemical shift list.
*** WARNING: Assignment of peak 937 not found in chemical shift list.
*** WARNING: Assignment of peak 939 not found in chemical shift list.
*** WARNING: Assignment of peak 992 not found in chemical shift list.
*** WARNING: Assignment of peak 994 not found in chemical shift list.
*** WARNING: Assignment of peak 995 not found in chemical shift list.
*** WARNING: Assignment of peak 996 not found in chemical shift list.
*** WARNING: Assignment of peak 1014 not found in chemical shift list.
*** WARNING: Assignment of peak 1015 not found in chemical shift list.
*** WARNING: Assignment of peak 1050 not found in chemical shift list.
*** WARNING: Assignment of peak 1051 not found in chemical shift list.
*** WARNING: Assignment of peak 1053 not found in chemical shift list.
*** WARNING: Assignment of peak 1054 not found in chemical shift list.
*** WARNING: Assignment of peak 1055 not found in chemical shift list.
*** WARNING: Assignment of peak 1058 not found in chemical shift list.
*** WARNING: Assignment of peak 1220 not found in chemical shift list.
*** WARNING: Assignment of peak 1221 not found in chemical shift list.
*** WARNING: Assignment of peak 1395 not found in chemical shift list.
*** WARNING: Assignment of peak 1407 not found in chemical shift list.
*** WARNING: Assignment of peak 1408 not found in chemical shift list.
*** WARNING: Assignment of peak 1409 not found in chemical shift list.
*** WARNING: Assignment of peak 1410 not found in chemical shift list.
*** WARNING: Assignment of peak 1481 not found in chemical shift list.
*** WARNING: Assignment of peak 1482 not found in chemical shift list.
*** WARNING: Assignment of peak 1483 not found in chemical shift list.
*** WARNING: Assignment of peak 1487 not found in chemical shift list.
*** WARNING: Assignment of peak 1488 not found in chemical shift list.
*** WARNING: Assignment of peak 1490 not found in chemical shift list.
*** WARNING: Assignment of peak 1491 not found in chemical shift list.
*** WARNING: Assignment of peak 1493 not found in chemical shift list.
*** WARNING: Assignment of peak 1494 not found in chemical shift list.
*** WARNING: Assignment of peak 1495 not found in chemical shift list.
*** WARNING: Assignment of peak 1496 not found in chemical shift list.
*** WARNING: Assignment of peak 1497 not found in chemical shift list.
*** WARNING: Assignment of peak 1498 not found in chemical shift list.
*** WARNING: Assignment of peak 1499 not found in chemical shift list.
*** WARNING: Assignment of peak 1500 not found in chemical shift list.
*** WARNING: Assignment of peak 1503 not found in chemical shift list.
*** WARNING: Assignment of peak 1511 not found in chemical shift list.
*** WARNING: Assignment of peak 1515 not found in chemical shift list.
*** WARNING: Assignment of peak 1605 not found in chemical shift list.
*** WARNING: Assignment of peak 1674 not found in chemical shift list.
*** WARNING: Assignment of peak 1675 not found in chemical shift list.
*** WARNING: Assignment of peak 1677 not found in chemical shift list.
*** WARNING: Assignment of peak 1678 not found in chemical shift list.
*** WARNING: Assignment of peak 1680 not found in chemical shift list.
*** WARNING: Assignment of peak 1681 not found in chemical shift list.
*** WARNING: Assignment of peak 1684 not found in chemical shift list.
*** WARNING: Assignment of peak 1685 not found in chemical shift list.
*** WARNING: Assignment of peak 1686 not found in chemical shift list.
*** WARNING: Assignment of peak 1900 not found in chemical shift list.
*** WARNING: Assignment of peak 1901 not found in chemical shift list.
*** WARNING: Assignment of peak 1902 not found in chemical shift list.
*** WARNING: Assignment of peak 1905 not found in chemical shift list.
*** WARNING: Assignment of peak 1907 not found in chemical shift list.
*** WARNING: Assignment of peak 1908 not found in chemical shift list.
*** WARNING: Assignment of peak 1909 not found in chemical shift list.
*** WARNING: Assignment of peak 1910 not found in chemical shift list.
*** WARNING: Assignment of peak 1913 not found in chemical shift list.
*** WARNING: Assignment of peak 1914 not found in chemical shift list.
*** WARNING: Assignment of peak 1915 not found in chemical shift list.
*** WARNING: Assignment of peak 1916 not found in chemical shift list.
*** WARNING: Assignment of peak 1917 not found in chemical shift list.
*** WARNING: Assignment of peak 1918 not found in chemical shift list.
*** WARNING: Assignment of peak 1919 not found in chemical shift list.
*** WARNING: Assignment of peak 1920 not found in chemical shift list.
*** WARNING: Assignment of peak 1921 not found in chemical shift list.
*** WARNING: Assignment of peak 1924 not found in chemical shift list.
*** WARNING: Assignment of peak 1925 not found in chemical shift list.
*** WARNING: Assignment of peak 1926 not found in chemical shift list.
*** WARNING: Assignment of peak 1927 not found in chemical shift list.
*** WARNING: Assignment of peak 1928 not found in chemical shift list.
*** WARNING: Assignment of peak 1930 not found in chemical shift list.
*** WARNING: Assignment of peak 1931 not found in chemical shift list.
*** WARNING: Assignment of peak 1932 not found in chemical shift list.
*** WARNING: Assignment of peak 1937 not found in chemical shift list.
Peak list "n15no.peaks" read, 1710 peaks, 1221 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
23 1 -0.348 QG2 THR 10
193 1 -0.032 HG2 GLU- 19
648 1 -0.291 QG2 THR 10
927 1 -0.127 QG2 THR 10
1037 1 -0.041 QG1 VAL 82
1244 1 -0.049 QG2 THR 10
1269 1 0.180 QG2 THR 10
1272 1 -0.143 QG2 THR 10
1306 1 0.301 HB2 ASP- 52
1345 1 0.140 HB3 LYS+ 58
1347 1 -0.126 HB3 LYS+ 58
1371 1 0.150 HB3 LYS+ 58
1794 1 -0.053 HB3 LYS+ 58
1813 1 -0.079 HB3 LYS+ 58
1882 1 0.417 QG2 THR 10
1883 1 0.256 QG2 THR 10
1951 1 0.137 HB3 LYS+ 58
1952 1 -0.069 HB3 LYS+ 58
18 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: celeg
- peakcheck: read prot celeg unknown=warn
Chemical shift list "celeg.prot" read, 927 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, 927 chemical shifts.
- celeg: read peaks ./c13no.peaks assigned integrated
*** WARNING: Assignment of peak 15 not found in chemical shift list.
*** WARNING: Assignment of peak 17 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 19 not found in chemical shift list.
*** WARNING: Assignment of peak 160 not found in chemical shift list.
*** WARNING: Assignment of peak 161 not found in chemical shift list.
*** WARNING: Assignment of peak 162 not found in chemical shift list.
*** WARNING: Assignment of peak 163 not found in chemical shift list.
*** WARNING: Assignment of peak 175 not found in chemical shift list.
*** WARNING: Assignment of peak 177 not found in chemical shift list.
*** WARNING: Assignment of peak 178 not found in chemical shift list.
*** WARNING: Assignment of peak 179 not found in chemical shift list.
*** WARNING: Assignment of peak 180 not found in chemical shift list.
*** WARNING: Assignment of peak 189 not found in chemical shift list.
*** WARNING: Assignment of peak 190 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
*** WARNING: Assignment of peak 249 not found in chemical shift list.
*** WARNING: Assignment of peak 250 not found in chemical shift list.
*** WARNING: Assignment of peak 251 not found in chemical shift list.
*** WARNING: Assignment of peak 252 not found in chemical shift list.
*** WARNING: Assignment of peak 359 not found in chemical shift list.
*** WARNING: Assignment of peak 360 not found in chemical shift list.
*** WARNING: Assignment of peak 361 not found in chemical shift list.
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 364 not found in chemical shift list.
*** WARNING: Assignment of peak 365 not found in chemical shift list.
*** WARNING: Assignment of peak 366 not found in chemical shift list.
*** WARNING: Assignment of peak 367 not found in chemical shift list.
*** WARNING: Assignment of peak 780 not found in chemical shift list.
*** WARNING: Assignment of peak 781 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 844 not found in chemical shift list.
*** WARNING: Assignment of peak 845 not found in chemical shift list.
*** WARNING: Assignment of peak 846 not found in chemical shift list.
*** WARNING: Assignment of peak 847 not found in chemical shift list.
*** WARNING: Assignment of peak 848 not found in chemical shift list.
*** WARNING: Assignment of peak 849 not found in chemical shift list.
*** WARNING: Assignment of peak 850 not found in chemical shift list.
*** WARNING: Assignment of peak 851 not found in chemical shift list.
*** WARNING: Assignment of peak 852 not found in chemical shift list.
*** WARNING: Assignment of peak 853 not found in chemical shift list.
*** WARNING: Assignment of peak 854 not found in chemical shift list.
*** WARNING: Assignment of peak 855 not found in chemical shift list.
*** WARNING: Assignment of peak 856 not found in chemical shift list.
*** WARNING: Assignment of peak 857 not found in chemical shift list.
*** WARNING: Assignment of peak 858 not found in chemical shift list.
*** WARNING: Assignment of peak 859 not found in chemical shift list.
*** WARNING: Assignment of peak 860 not found in chemical shift list.
*** WARNING: Assignment of peak 861 not found in chemical shift list.
*** WARNING: Assignment of peak 962 not found in chemical shift list.
*** WARNING: Assignment of peak 963 not found in chemical shift list.
*** WARNING: Assignment of peak 964 not found in chemical shift list.
*** WARNING: Assignment of peak 966 not found in chemical shift list.
*** WARNING: Assignment of peak 970 not found in chemical shift list.
*** WARNING: Assignment of peak 971 not found in chemical shift list.
*** WARNING: Assignment of peak 972 not found in chemical shift list.
*** WARNING: Assignment of peak 976 not found in chemical shift list.
*** WARNING: Assignment of peak 1030 not found in chemical shift list.
*** WARNING: Assignment of peak 1031 not found in chemical shift list.
*** WARNING: Assignment of peak 1032 not found in chemical shift list.
*** WARNING: Assignment of peak 1033 not found in chemical shift list.
*** WARNING: Assignment of peak 1034 not found in chemical shift list.
*** WARNING: Assignment of peak 1035 not found in chemical shift list.
*** WARNING: Assignment of peak 1042 not found in chemical shift list.
*** WARNING: Assignment of peak 1161 not found in chemical shift list.
*** WARNING: Assignment of peak 1414 not found in chemical shift list.
*** WARNING: Assignment of peak 1457 not found in chemical shift list.
*** WARNING: Assignment of peak 1472 not found in chemical shift list.
*** WARNING: Assignment of peak 1852 not found in chemical shift list.
*** WARNING: Assignment of peak 1863 not found in chemical shift list.
*** WARNING: Assignment of peak 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, 2323 peaks, 2323 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2323 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.013 0.413 14
HB3 TYR 22 2.265 2.261 0.043 12
HB3 SER 27 3.909 3.909 0.050 11
HN LYS+ 33 7.672 7.679 0.032 8
CG2 VAL 38 21.489 21.489 41.410 7
QG1 VAL 43 1.002 1.002 0.043 17
HN ARG+ 47 9.062 9.062 0.031 11
CA GLN 49 54.452 54.486 28.762 4
HB2 ASP- 52 2.694 2.693 0.284 9
HB3 LYS+ 58 1.447 1.445 0.069 12
10 shifts with spread larger than tolerance.
- celeg: caliba bb=4.5E+06 dmax=5.5
Calibration class: backbone
702 of 2323 peaks, 702 of 2323 assignments selected.
Calibration function: 4.50E+06 * 1/d**6
612 upper limits added, 5 at lower, 0 at upper limit, average 3.46 A.
Calibration class: side-chain
932 of 2323 peaks, 932 of 2323 assignments selected.
932 of 2323 peaks, 932 of 2323 assignments selected.
Calibration function: 7.81E+05 * 1/d**4
736 upper limits added, 52 at lower, 148 at upper limit, average 4.56 A.
Calibration class: methyl
689 of 2323 peaks, 689 of 2323 assignments selected.
Calibration function: 2.60E+05 * 1/d**4
635 upper limits added, 25 at lower, 35 at upper limit, average 4.96 A.
- celeg: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1983 upper limits, 1983 assignments.
- celeg: distance delete
1983 distance constraints deleted.
- celeg: read peaks ./n15no.peaks assigned integrated
*** WARNING: Assignment of peak 37 not found in chemical shift list.
*** WARNING: Assignment of peak 38 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 156 not found in chemical shift list.
*** WARNING: Assignment of peak 223 not found in chemical shift list.
*** WARNING: Assignment of peak 224 not found in chemical shift list.
*** WARNING: Assignment of peak 225 not found in chemical shift list.
*** WARNING: Assignment of peak 227 not found in chemical shift list.
*** WARNING: Assignment of peak 228 not found in chemical shift list.
*** WARNING: Assignment of peak 229 not found in chemical shift list.
*** WARNING: Assignment of peak 230 not found in chemical shift list.
*** WARNING: Assignment of peak 279 not found in chemical shift list.
*** WARNING: Assignment of peak 280 not found in chemical shift list.
*** WARNING: Assignment of peak 281 not found in chemical shift list.
*** WARNING: Assignment of peak 282 not found in chemical shift list.
*** WARNING: Assignment of peak 285 not found in chemical shift list.
*** WARNING: Assignment of peak 294 not found in chemical shift list.
*** WARNING: Assignment of peak 338 not found in chemical shift list.
*** WARNING: Assignment of peak 339 not found in chemical shift list.
*** WARNING: Assignment of peak 342 not found in chemical shift list.
*** WARNING: Assignment of peak 346 not found in chemical shift list.
*** WARNING: Assignment of peak 347 not found in chemical shift list.
*** WARNING: Assignment of peak 383 not found in chemical shift list.
*** WARNING: Assignment of peak 386 not found in chemical shift list.
*** WARNING: Assignment of peak 387 not found in chemical shift list.
*** WARNING: Assignment of peak 389 not found in chemical shift list.
*** WARNING: Assignment of peak 422 not found in chemical shift list.
*** WARNING: Assignment of peak 424 not found in chemical shift list.
*** WARNING: Assignment of peak 425 not found in chemical shift list.
*** WARNING: Assignment of peak 441 not found in chemical shift list.
*** WARNING: Assignment of peak 442 not found in chemical shift list.
*** WARNING: Assignment of peak 466 not found in chemical shift list.
*** WARNING: Assignment of peak 467 not found in chemical shift list.
*** WARNING: Assignment of peak 468 not found in chemical shift list.
*** WARNING: Assignment of peak 509 not found in chemical shift list.
*** WARNING: Assignment of peak 510 not found in chemical shift list.
*** WARNING: Assignment of peak 511 not found in chemical shift list.
*** WARNING: Assignment of peak 512 not found in chemical shift list.
*** WARNING: Assignment of peak 515 not found in chemical shift list.
*** WARNING: Assignment of peak 516 not found in chemical shift list.
*** WARNING: Assignment of peak 520 not found in chemical shift list.
*** WARNING: Assignment of peak 526 not found in chemical shift list.
*** WARNING: Assignment of peak 528 not found in chemical shift list.
*** WARNING: Assignment of peak 529 not found in chemical shift list.
*** WARNING: Assignment of peak 531 not found in chemical shift list.
*** WARNING: Assignment of peak 532 not found in chemical shift list.
*** WARNING: Assignment of peak 533 not found in chemical shift list.
*** WARNING: Assignment of peak 535 not found in chemical shift list.
*** WARNING: Assignment of peak 586 not found in chemical shift list.
*** WARNING: Assignment of peak 590 not found in chemical shift list.
*** WARNING: Assignment of peak 600 not found in chemical shift list.
*** WARNING: Assignment of peak 886 not found in chemical shift list.
*** WARNING: Assignment of peak 887 not found in chemical shift list.
*** WARNING: Assignment of peak 888 not found in chemical shift list.
*** WARNING: Assignment of peak 931 not found in chemical shift list.
*** WARNING: Assignment of peak 933 not found in chemical shift list.
*** WARNING: Assignment of peak 935 not found in chemical shift list.
*** WARNING: Assignment of peak 936 not found in chemical shift list.
*** WARNING: Assignment of peak 937 not found in chemical shift list.
*** WARNING: Assignment of peak 939 not found in chemical shift list.
*** WARNING: Assignment of peak 992 not found in chemical shift list.
*** WARNING: Assignment of peak 994 not found in chemical shift list.
*** WARNING: Assignment of peak 995 not found in chemical shift list.
*** WARNING: Assignment of peak 996 not found in chemical shift list.
*** WARNING: Assignment of peak 1014 not found in chemical shift list.
*** WARNING: Assignment of peak 1015 not found in chemical shift list.
*** WARNING: Assignment of peak 1050 not found in chemical shift list.
*** WARNING: Assignment of peak 1051 not found in chemical shift list.
*** WARNING: Assignment of peak 1053 not found in chemical shift list.
*** WARNING: Assignment of peak 1054 not found in chemical shift list.
*** WARNING: Assignment of peak 1055 not found in chemical shift list.
*** WARNING: Assignment of peak 1058 not found in chemical shift list.
*** WARNING: Assignment of peak 1220 not found in chemical shift list.
*** WARNING: Assignment of peak 1221 not found in chemical shift list.
*** WARNING: Assignment of peak 1395 not found in chemical shift list.
*** WARNING: Assignment of peak 1407 not found in chemical shift list.
*** WARNING: Assignment of peak 1408 not found in chemical shift list.
*** WARNING: Assignment of peak 1409 not found in chemical shift list.
*** WARNING: Assignment of peak 1410 not found in chemical shift list.
*** WARNING: Assignment of peak 1481 not found in chemical shift list.
*** WARNING: Assignment of peak 1482 not found in chemical shift list.
*** WARNING: Assignment of peak 1483 not found in chemical shift list.
*** WARNING: Assignment of peak 1487 not found in chemical shift list.
*** WARNING: Assignment of peak 1488 not found in chemical shift list.
*** WARNING: Assignment of peak 1490 not found in chemical shift list.
*** WARNING: Assignment of peak 1491 not found in chemical shift list.
*** WARNING: Assignment of peak 1493 not found in chemical shift list.
*** WARNING: Assignment of peak 1494 not found in chemical shift list.
*** WARNING: Assignment of peak 1495 not found in chemical shift list.
*** WARNING: Assignment of peak 1496 not found in chemical shift list.
*** WARNING: Assignment of peak 1497 not found in chemical shift list.
*** WARNING: Assignment of peak 1498 not found in chemical shift list.
*** WARNING: Assignment of peak 1499 not found in chemical shift list.
*** WARNING: Assignment of peak 1500 not found in chemical shift list.
*** WARNING: Assignment of peak 1503 not found in chemical shift list.
*** WARNING: Assignment of peak 1511 not found in chemical shift list.
*** WARNING: Assignment of peak 1515 not found in chemical shift list.
*** WARNING: Assignment of peak 1605 not found in chemical shift list.
*** WARNING: Assignment of peak 1674 not found in chemical shift list.
*** WARNING: Assignment of peak 1675 not found in chemical shift list.
*** WARNING: Assignment of peak 1677 not found in chemical shift list.
*** WARNING: Assignment of peak 1678 not found in chemical shift list.
*** WARNING: Assignment of peak 1680 not found in chemical shift list.
*** WARNING: Assignment of peak 1681 not found in chemical shift list.
*** WARNING: Assignment of peak 1684 not found in chemical shift list.
*** WARNING: Assignment of peak 1685 not found in chemical shift list.
*** WARNING: Assignment of peak 1686 not found in chemical shift list.
*** WARNING: Assignment of peak 1900 not found in chemical shift list.
*** WARNING: Assignment of peak 1901 not found in chemical shift list.
*** WARNING: Assignment of peak 1902 not found in chemical shift list.
*** WARNING: Assignment of peak 1905 not found in chemical shift list.
*** WARNING: Assignment of peak 1907 not found in chemical shift list.
*** WARNING: Assignment of peak 1908 not found in chemical shift list.
*** WARNING: Assignment of peak 1909 not found in chemical shift list.
*** WARNING: Assignment of peak 1910 not found in chemical shift list.
*** WARNING: Assignment of peak 1913 not found in chemical shift list.
*** WARNING: Assignment of peak 1914 not found in chemical shift list.
*** WARNING: Assignment of peak 1915 not found in chemical shift list.
*** WARNING: Assignment of peak 1916 not found in chemical shift list.
*** WARNING: Assignment of peak 1917 not found in chemical shift list.
*** WARNING: Assignment of peak 1918 not found in chemical shift list.
*** WARNING: Assignment of peak 1919 not found in chemical shift list.
*** WARNING: Assignment of peak 1920 not found in chemical shift list.
*** WARNING: Assignment of peak 1921 not found in chemical shift list.
*** WARNING: Assignment of peak 1924 not found in chemical shift list.
*** WARNING: Assignment of peak 1925 not found in chemical shift list.
*** WARNING: Assignment of peak 1926 not found in chemical shift list.
*** WARNING: Assignment of peak 1927 not found in chemical shift list.
*** WARNING: Assignment of peak 1928 not found in chemical shift list.
*** WARNING: Assignment of peak 1930 not found in chemical shift list.
*** WARNING: Assignment of peak 1931 not found in chemical shift list.
*** WARNING: Assignment of peak 1932 not found in chemical shift list.
*** WARNING: Assignment of peak 1937 not found in chemical shift list.
Peak list "./n15no.peaks" read, 1221 peaks, 1221 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1221 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- celeg: caliba bb=1.0E+07 dmax=5.5
Calibration class: backbone
730 of 1221 peaks, 730 of 1221 assignments selected.
Calibration function: 1.00E+07 * 1/d**6
642 upper limits added, 1 at lower, 0 at upper limit, average 3.64 A.
Calibration class: side-chain
309 of 1221 peaks, 309 of 1221 assignments selected.
309 of 1221 peaks, 309 of 1221 assignments selected.
Calibration function: 1.74E+06 * 1/d**4
297 upper limits added, 9 at lower, 161 at upper limit, average 5.40 A.
Calibration class: methyl
182 of 1221 peaks, 182 of 1221 assignments selected.
Calibration function: 5.79E+05 * 1/d**4
182 upper limits added, 0 at lower, 59 at upper limit, average 5.71 A.
- celeg: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1121 upper limits, 1121 assignments.
- celeg: distance delete
1121 distance constraints deleted.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- celeg: read peaks ./c13noar.peaks assigned integrated
*** WARNING: Assignment of peak 4 not found in chemical shift list.
*** WARNING: Assignment of peak 9 not found in chemical shift list.
*** WARNING: Assignment of peak 11 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 20 not found in chemical shift list.
*** WARNING: Assignment of peak 31 not found in chemical shift list.
*** WARNING: Assignment of peak 34 not found in chemical shift list.
*** WARNING: Assignment of peak 40 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 4 not found in chemical shift list.
*** WARNING: Assignment of peak 9 not found in chemical shift list.
*** WARNING: Assignment of peak 11 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 20 not found in chemical shift list.
*** WARNING: Assignment of peak 31 not found in chemical shift list.
*** WARNING: Assignment of peak 34 not found in chemical shift list.
*** WARNING: Assignment of peak 40 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 90 not found in chemical shift list.
*** WARNING: Assignment of peak 91 not found in chemical shift list.
*** WARNING: Assignment of peak 92 not found in chemical shift list.
*** WARNING: Assignment of peak 93 not found in chemical shift list.
*** WARNING: Assignment of peak 94 not found in chemical shift list.
*** WARNING: Assignment of peak 95 not found in chemical shift list.
*** WARNING: Assignment of peak 213 not found in chemical shift list.
*** WARNING: Assignment of peak 214 not found in chemical shift list.
*** WARNING: Assignment of peak 215 not found in chemical shift list.
*** WARNING: Assignment of peak 216 not found in chemical shift list.
*** WARNING: Assignment of peak 217 not found in chemical shift list.
*** WARNING: Assignment of peak 219 not found in chemical shift list.
*** WARNING: Assignment of peak 220 not found in chemical shift list.
*** WARNING: Assignment of peak 221 not found in chemical shift list.
*** WARNING: Assignment of peak 222 not found in chemical shift list.
*** WARNING: Assignment of peak 226 not found in chemical shift list.
*** WARNING: Assignment of peak 227 not found in chemical shift list.
*** WARNING: Assignment of peak 229 not found in chemical shift list.
*** WARNING: Assignment of peak 230 not found in chemical shift list.
*** WARNING: Assignment of peak 231 not found in chemical shift list.
*** WARNING: Assignment of peak 233 not found in chemical shift list.
*** WARNING: Assignment of peak 234 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
Peak list "./c13noar.peaks" read, 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, 1983 upper limits, 1983 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1121 upper limits, 1121 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
Number of modified constraints: 1815
- celeg: distance check
Distance constraint Score
Upper HA PHE 51 - HA LEU 57 27.75
Upper HA VAL 4 - HA PRO 23 17.75
Upper HA TYR 5 - HN ASP- 75 12.25
Upper HA ASP- 6 - HA LYS+ 21 15.25
Upper HA ALA 24 - HN LYS+ 69 9.75
Upper HN TYR 5 - HA ALA 24 13.00
Upper HA GLU- 36 - HN THR 41 8.00
Upper HA GLU- 36 - HN GLY 40 7.00
Upper HA LEU 50 - HN HIS 80 15.00
Upper HA PHE 51 - HN LYS+ 58 23.50
Upper HA SER 27 - HA2 GLY 64 15.50
Upper HA SER 27 - HA1 GLY 64 15.50
Upper HN ASN 29 - HA1 GLY 64 22.00
Upper HN THR 10 - HA HIS 80 6.50
Upper HA ILE 48 - HA ALA 81 14.25
Upper HN ARG+ 47 - HA ALA 81 10.50
Upper HN GLN 49 - HA ALA 81 12.50
Upper HA ASP- 52 - HA TYR 77 14.25
Upper HA TYR 5 - HA ASP- 75 12.25
Upper HB2 LEU 68 - HB VAL 73 8.75
Upper HG LEU 68 - HB VAL 73 8.75
Upper QE TYR 5 - HB2 LEU 68 12.00
Upper QD TYR 5 - HB2 LEU 68 12.00
Upper QE TYR 5 - HB3 LEU 68 12.00
Upper QD TYR 5 - HB3 LEU 68 12.00
Upper HA2 GLY 25 - HB2 SER 67 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 15.50
Upper HB VAL 4 - QD LYS+ 21 15.50
Upper HB ILE 9 - QG MET 18 8.00
Upper HB ILE 9 - HN MET 18 8.00
Upper HG12 ILE 9 - QE TYR 22 3.00
Upper HG13 ILE 9 - QE TYR 22 3.00
Upper HN ILE 9 - QB MET 18 8.00
Upper HA ASP- 6 - HB2 LYS+ 21 15.25
Upper HA ASP- 6 - HB3 LYS+ 21 15.25
Upper HA ASP- 6 - QG LYS+ 21 15.25
Upper HA ASP- 6 - QD LYS+ 21 15.25
Upper HN LEU 7 - QG LYS+ 21 16.75
Upper HA ALA 24 - HB2 LEU 68 13.50
Upper HA ALA 24 - HB3 LEU 68 13.50
Upper HA1 GLY 25 - HB2 SER 67 15.50
Upper HG2 MET 26 - HN LEU 31 3.25
Upper HG3 MET 26 - HN LEU 31 3.25
Upper HB2 LEU 28 - HA2 GLY 64 26.25
Upper HB3 LEU 28 - HA1 GLY 64 26.25
Upper HB2 LEU 28 - HA1 GLY 64 26.25
Upper QB ASN 29 - HA1 GLY 64 22.00
Upper QE TYR 22 - HG3 LYS+ 34 9.50
Upper QE TYR 22 - HG2 LYS+ 34 9.50
Upper QE TYR 22 - HB2 LYS+ 34 9.50
Upper HG2 GLU- 36 - HA THR 42 14.25
Upper HG3 GLU- 36 - HA THR 42 14.25
Upper HB2 SER 45 - HN THR 85 15.00
Upper HB3 SER 45 - HN THR 85 15.00
Upper 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 - HD2 HIS 80 19.50
Upper HB3 GLN 49 - HD2 HIS 80 19.50
Upper HG LEU 50 - QD TYR 77 9.25
Upper HG LEU 50 - HA TYR 77 9.25
Upper HG LEU 50 - HA VAL 73 3.50
Upper HB3 PHE 51 - QB ARG+ 78 16.00
Upper HA PHE 51 - HG2 LYS+ 58 23.50
Upper HA PHE 51 - QE TYR 77 14.25
Upper HE3 LYS+ 58 - QE TYR 77 4.00
Upper HE2 LYS+ 58 - QE TYR 77 4.00
Upper QD LYS+ 58 - QE TYR 77 4.00
Upper 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 5.50
Upper QB ASN 29 - HA2 GLY 64 22.00
Upper HB3 LEU 28 - HA2 GLY 64 26.25
Upper HB2 SER 27 - HA2 GLY 64 15.50
Upper HB2 SER 27 - HA1 GLY 64 15.50
Upper HB2 PHE 51 - QB ARG+ 78 16.00
Upper HA SER 67 - HG LEU 71 16.00
Upper QD TYR 5 - HB VAL 73 7.00
Upper HB3 LEU 68 - HB VAL 73 8.75
Upper HN ASP- 6 - HB2 ASP- 75 12.50
Upper HN ASP- 6 - HB3 ASP- 75 12.50
Upper QD TYR 5 - HA ASP- 75 12.25
Upper HB3 ASP- 6 - HA1 GLY 76 15.75
Upper HB3 ASP- 6 - HA2 GLY 76 15.75
Upper HG LEU 50 - QB TYR 77 9.25
Upper HB2 GLN 49 - HB3 HIS 80 19.50
Upper HB3 GLN 49 - HB3 HIS 80 19.50
Upper HB2 GLN 49 - HB2 HIS 80 19.50
Upper HB3 GLN 49 - HB2 HIS 80 19.50
Upper HB2 LEU 50 - HB3 LYS+ 58 19.00
Upper HB3 LEU 50 - HB3 LYS+ 58 19.00
Upper QE TYR 5 - HA LYS+ 69 9.00
Upper HA ASP- 52 - QE TYR 77 14.25
Upper HB2 ASP- 52 - QE TYR 77 14.25
Upper HG LEU 50 - HA ILE 79 14.00
Upper HG LEU 28 - HA LEU 61 8.00
Upper QG2 VAL 4 - HA PRO 23 17.75
Upper QG1 VAL 4 - HA PRO 23 17.75
Upper QG2 VAL 4 - QD LYS+ 21 15.50
Upper QD1 ILE 9 - QE TYR 22 3.00
Upper QD1 ILE 9 - QD TYR 22 3.00
Upper QD1 ILE 9 - HN ILE 79 3.00
Upper QG2 THR 11 - HA VAL 39 4.50
Upper QG2 THR 11 - HA HIS 80 8.25
Upper QG2 THR 11 - HN ALA 81 11.25
Upper HB2 ASN 12 - QG1 VAL 82 18.50
Upper QG2 ILE 9 - QG MET 18 8.00
Upper QG2 ILE 9 - QB MET 18 8.00
Upper QG1 VAL 4 - HB2 LYS+ 21 15.50
Upper QG1 VAL 4 - HB3 LYS+ 21 15.50
Upper QG1 VAL 4 - QD LYS+ 21 15.50
Upper QD1 LEU 7 - HB2 TYR 22 16.75
Upper QD1 LEU 7 - HB3 TYR 22 16.75
Upper QG1 VAL 4 - HG3 PRO 23 17.75
Upper QG1 VAL 4 - HG2 PRO 23 17.75
Upper QB ALA 24 - HB3 LYS+ 69 9.75
Upper HA GLU- 3 - QB ALA 24 8.00
Upper HA VAL 4 - QB ALA 24 15.00
Upper QE TYR 5 - QB ALA 24 13.00
Upper QD TYR 5 - QB ALA 24 13.00
Upper HN TYR 5 - QB ALA 24 13.00
Upper HG2 MET 26 - QD1 LEU 68 18.00
Upper HG2 MET 26 - QD2 LEU 68 18.00
Upper HB2 MET 26 - QD1 LEU 68 18.00
Upper HB3 MET 26 - QD1 LEU 68 18.00
Upper HB3 MET 26 - QD2 LEU 68 18.00
Upper QD2 LEU 28 - HA2 GLY 64 26.25
Upper QD2 LEU 28 - HB2 LEU 61 8.00
Upper QD1 LEU 28 - HA1 GLY 64 26.25
Upper HA GLU- 36 - QG2 THR 41 8.00
Upper HB3 GLU- 36 - QG1 VAL 43 17.00
Upper HG3 GLU- 36 - QG2 VAL 43 17.00
Upper QG2 THR 41 - HA ASP- 83 3.50
Upper QG2 THR 41 - HB2 ASP- 83 3.50
Upper QG2 THR 41 - HB3 ASP- 83 3.50
Upper QG2 THR 41 - HB2 MET 46 6.25
Upper HB2 SER 45 - QG2 THR 85 15.00
Upper HB2 SER 45 - QG1 VAL 84 20.50
Upper HA SER 45 - QG1 VAL 84 20.50
Upper QG2 THR 41 - HB3 MET 46 6.25
Upper HB3 MET 46 - QG2 VAL 84 25.50
Upper HB2 MET 46 - QG2 VAL 84 25.50
Upper QG2 THR 41 - HA MET 46 6.25
Upper HD3 ARG+ 47 - QG1 VAL 82 16.75
Upper HD3 ARG+ 47 - QG2 VAL 84 18.50
Upper HD2 ARG+ 47 - QG2 VAL 84 18.50
Upper HD2 ARG+ 47 - QG1 VAL 82 16.75
Upper HB3 ARG+ 47 - QG2 VAL 84 18.50
Upper HB3 ARG+ 47 - QG1 VAL 82 16.75
Upper HB2 ARG+ 47 - QG2 VAL 84 18.50
Upper HB2 ARG+ 47 - QG1 VAL 82 16.75
Upper QD1 ILE 48 - QB ALA 81 14.25
Upper HE3 LYS+ 32 - QD1 ILE 48 4.00
Upper HE2 LYS+ 32 - QD1 ILE 48 4.00
Upper HA LYS+ 32 - QD1 ILE 48 4.00
Upper QG2 ILE 48 - HG LEU 61 6.75
Upper QG2 ILE 48 - HA ALA 81 14.25
Upper QD1 ILE 48 - HN VAL 82 11.00
Upper QD1 ILE 48 - HN ALA 81 14.25
Upper QG2 ILE 48 - HN LEU 61 6.75
Upper QG2 ILE 48 - HN HIS 80 11.25
Upper HG LEU 50 - QD1 ILE 79 14.00
Upper QE PHE 51 - QD1 LEU 57 27.75
Upper HE21 GLN 49 - QD1 LEU 57 12.50
Upper HE22 GLN 49 - QD2 LEU 57 12.50
Upper HG3 GLN 49 - QD2 LEU 57 12.50
Upper HG2 GLN 49 - QD2 LEU 57 12.50
Upper QD1 LEU 28 - HB2 LEU 61 8.00
Upper QD1 LEU 28 - HB3 LEU 61 8.00
Upper QD1 LEU 28 - HA2 GLY 64 26.25
Upper QD2 LEU 28 - HA1 GLY 64 26.25
Upper HD21 ASN 29 - QB ALA 65 16.75
Upper HB3 ASP- 63 - QD2 LEU 71 6.00
Upper QD1 LEU 50 - HA1 GLY 72 5.00
Upper QD1 LEU 50 - HA2 GLY 72 5.00
Upper HA LEU 50 - QG2 ILE 79 14.00
Upper HA LEU 50 - QD1 ILE 79 14.00
Upper HN PHE 51 - QD1 ILE 79 12.00
Upper QD1 ILE 48 - HA ALA 81 14.25
Upper HB3 ASN 12 - QG1 VAL 82 18.50
Upper HD22 ASN 12 - QG1 VAL 82 18.50
Upper HB3 SER 45 - QG1 VAL 84 20.50
Upper HB3 SER 45 - QG2 VAL 84 20.50
Upper HB3 SER 45 - QG2 THR 85 15.00
Upper HA SER 45 - QG2 VAL 84 20.50
Upper HB2 ASP- 63 - QD2 LEU 71 6.00
Upper HG2 GLU- 36 - QG1 VAL 43 17.00
Upper HB2 GLU- 36 - QG1 VAL 43 17.00
Upper HB2 SER 45 - QG2 VAL 84 20.50
Upper HB2 GLU- 36 - QG2 VAL 43 17.00
Upper QB ALA 24 - HB2 LYS+ 69 9.75
Upper HA THR 11 - HN ALA 81 11.25
Upper HN GLN 49 - HN HIS 80 19.50
Upper HA ILE 9 - HN ILE 79 3.00
Upper HN THR 10 - HN ILE 79 3.25
Upper HN ARG+ 47 - HN VAL 82 16.75
Upper HN ARG+ 47 - HA ASP- 83 17.25
Upper HA VAL 4 - HN ALA 24 15.00
Upper HN TYR 5 - HN ALA 24 13.00
Upper HA GLU- 3 - HN ALA 24 8.00
Upper HN LEU 7 - HA LYS+ 21 16.75
Upper HN LEU 7 - HN LYS+ 20 8.25
Upper HN LEU 7 - HA LYS+ 20 8.25
Upper HA GLU- 8 - HN LYS+ 20 7.00
Upper HN ILE 9 - HN LYS+ 20 7.00
Upper HN ASP- 6 - HA ASP- 75 12.50
Upper HN ASP- 6 - HN TYR 77 8.75
Upper HN TYR 5 - HA PRO 23 13.75
Upper HA MET 46 - HN VAL 84 25.50
Upper HN ARG+ 47 - HN VAL 84 18.50
Upper HN TYR 5 - HN TYR 22 14.00
Upper HA ASP- 6 - HN TYR 22 13.75
Upper HA LEU 7 - HN TYR 77 9.50
Upper HN ILE 9 - HN MET 18 8.00
Upper HA THR 10 - HN MET 18 4.25
Upper HA LYS+ 69 - HN VAL 73 5.25
Upper HA LEU 68 - HN VAL 73 8.75
Upper HA ASP- 6 - HN LYS+ 21 15.25
Upper HN LEU 7 - HN LYS+ 21 16.75
Upper HN THR 10 - HN ALA 81 5.25
Upper HN ASP- 52 - HA LEU 57 16.50
Upper HA ASP- 30 - HN LYS+ 34 6.25
Upper HN ASN 29 - HA2 GLY 64 22.00
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 7.50
Upper HA PHE 51 - HN GLN 56 14.25
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 ASP- 52 - HN LYS+ 58 14.25
Upper HN LEU 28 - HN LYS+ 66 4.75
Upper HN GLU- 8 - HA ARG+ 78 3.25
Upper HN GLU- 8 - HN ILE 79 2.00
Upper HN LEU 7 - HN TYR 22 16.75
Upper HN VAL 4 - HN ALA 24 15.00
Upper HN THR 11 - HN ALA 81 11.25
Upper HN MET 46 - HN VAL 84 25.50
Upper HN SER 45 - HN VAL 84 20.50
Upper HN ILE 48 - HN LEU 61 6.75
Upper HN LEU 50 - HN GLY 59 7.00
Upper HN LEU 50 - HN LYS+ 58 19.00
Upper HN LEU 50 - HN LEU 61 2.75
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 20.50
Upper HA SER 45 - HN THR 85 15.00
Upper HA VAL 4 - HN TYR 22 17.00
Upper HA LEU 35 - HN VAL 39 8.00
Upper HN PHE 51 - HA ILE 79 12.00
Upper HN PHE 51 - HA LEU 57 27.75
Upper HA LEU 68 - HN GLY 72 12.50
Upper HN PHE 51 - HN ARG+ 78 16.00
Upper HA PHE 51 - HN GLY 59 7.50
Upper HN ILE 9 - HA GLU- 19 8.00
Upper HN GLY 25 - HB2 SER 67 15.50
Upper HN GLY 25 - HB3 SER 67 15.50
Upper QB GLU- 3 - HN GLY 25 3.00
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 19.50
Upper QE PHE 51 - HN LEU 57 27.75
Upper QD PHE 51 - HN LEU 57 27.75
Upper HN GLN 49 - HB2 HIS 80 19.50
Upper HN GLN 49 - HD2 HIS 80 19.50
Upper QB GLU- 3 - HN ALA 24 8.00
Upper QE TYR 5 - HN ALA 24 13.00
Upper HB ILE 48 - HN LEU 61 6.75
Upper HN ILE 48 - HG2 GLU- 60 5.50
Upper HN ASP- 6 - QG LYS+ 21 15.25
Upper HN TYR 5 - QG LYS+ 21 13.50
Upper HB3 SER 45 - HN VAL 84 20.50
Upper HB2 SER 45 - HN VAL 84 20.50
Upper HB VAL 4 - HN TYR 22 17.00
Upper HB3 LEU 68 - HN VAL 73 8.75
Upper QE TYR 5 - HN VAL 73 7.00
Upper HB2 LEU 68 - HN VAL 73 8.75
Upper QD LYS+ 66 - HN LEU 71 11.25
Upper HB2 PHE 51 - HN ARG+ 78 16.00
Upper HB3 PHE 51 - HN ARG+ 78 16.00
Upper HG LEU 50 - HN ARG+ 78 11.25
Upper HN LYS+ 66 - HG LEU 71 11.25
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 9.00
Upper QD PHE 51 - HN GLN 56 14.25
Upper QD TYR 5 - HN ASP- 75 12.25
Upper QE TYR 5 - HN ASP- 75 12.25
Upper HG2 GLU- 36 - HN VAL 43 17.00
Upper HG3 GLU- 36 - HN VAL 43 17.00
Upper HN ASN 12 - HE1 HIS 80 5.50
Upper HG3 GLU- 36 - HN THR 41 8.00
Upper HD21 ASN 29 - HA ALA 65 16.75
Upper HD21 ASN 29 - HA1 GLY 64 22.00
Upper HD21 ASN 29 - HA2 GLY 64 22.00
Upper HD22 ASN 29 - HA ALA 65 16.75
Upper HD22 ASN 29 - HA1 GLY 64 22.00
Upper HD22 ASN 29 - HA2 GLY 64 22.00
Upper HD22 ASN 29 - HN GLY 64 22.00
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 HG LEU 28 - HN GLY 64 26.25
Upper HE21 GLN 49 - QB GLU- 60 5.50
Upper HE22 GLN 49 - QB GLU- 60 5.50
Upper HN GLY 53 - QD TYR 77 8.50
Upper QD PHE 51 - HN LYS+ 58 23.50
Upper HD22 ASN 12 - HN ASP- 83 11.25
Upper HD21 ASN 12 - HN ASP- 83 11.25
Upper HN LEU 7 - QD TYR 22 16.75
Upper HD21 ASN 12 - HD22 ASN 88 6.50
Upper HD22 ASN 12 - HD22 ASN 88 6.50
Upper QD TYR 5 - HN ALA 24 13.00
Upper HD22 ASN 29 - HN ALA 65 16.75
Upper HD21 ASN 29 - HN ALA 65 16.75
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 9.00
Upper QE TYR 5 - HN ASP- 70 2.00
Upper QD TYR 5 - HN VAL 73 7.00
Upper QD PHE 51 - HN ARG+ 78 16.00
Upper HN ASN 12 - HB VAL 82 18.50
Upper HD21 ASN 12 - QG GLU- 89 4.25
Upper HD21 ASN 12 - HB VAL 82 18.50
Upper HD22 ASN 12 - HB VAL 82 18.50
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HB2 TYR 5 - HN TYR 22 14.00
Upper HB3 TYR 5 - HN TYR 22 14.00
Upper HG2 GLU- 36 - HN THR 41 8.00
Upper HN GLN 49 - HB3 HIS 80 19.50
Upper HN PHE 51 - QD TYR 77 14.25
Upper HN ALA 65 - HG LEU 71 4.25
Upper HN SER 67 - HG LEU 71 16.00
Upper HG LEU 7 - HN TYR 77 9.50
Upper HB3 GLN 49 - HN HIS 80 19.50
Upper HG2 MET 46 - HN VAL 82 9.00
Upper HN PHE 51 - QB TYR 77 14.25
Upper HN PHE 51 - QB ARG+ 78 16.00
Upper HD21 ASN 29 - HN GLY 64 22.00
Upper HN GLU- 3 - QB ALA 24 8.00
Upper QD1 ILE 9 - HN LYS+ 20 7.00
Upper QG2 THR 41 - HN VAL 84 2.00
Upper QG2 ILE 9 - HN MET 18 8.00
Upper QG2 THR 41 - HN MET 46 6.25
Upper QB ALA 24 - HN LYS+ 69 9.75
Upper QG2 THR 11 - HN VAL 39 4.50
Upper QG2 THR 41 - HN SER 45 5.25
Upper HD22 ASN 12 - QG2 VAL 39 5.50
Upper QG1 VAL 84 - HD21 ASN 88 6.50
Upper QB ALA 13 - HD21 ASN 88 5.00
Upper QG1 VAL 84 - HD22 ASN 88 6.50
Upper HD22 ASN 29 - QB ALA 65 16.75
Upper HE21 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 HN LEU 50 - QG2 ILE 79 14.00
Upper HD21 ASN 12 - QG1 VAL 82 18.50
Upper HD21 ASN 12 - QG2 VAL 39 5.50
Upper HN GLN 49 - QB ALA 81 12.50
Upper QB ALA 24 - HN ASP- 70 2.75
Upper QG2 THR 10 - HN ALA 81 5.25
Upper QB ALA 13 - HD22 ASN 88 5.00
Upper QD TYR 5 - HA LYS+ 69 9.00
Upper QD TYR 5 - HA ALA 24 13.00
Upper QD TYR 5 - HA ARG+ 74 9.25
Upper QE TYR 5 - HN GLY 72 3.00
Upper HN GLY 53 - QE TYR 77 8.50
Upper QE TYR 5 - HA ALA 24 13.00
Upper QE TYR 5 - HA ARG+ 74 9.25
Upper QE TYR 5 - HB VAL 73 7.00
Upper QE TYR 22 - HA LYS+ 34 9.50
Upper QE TYR 22 - HB3 LYS+ 34 9.50
Upper QE TYR 22 - HD3 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 - HB2 LEU 57 27.75
Upper QE PHE 51 - HB3 LEU 57 27.75
Upper QD PHE 51 - HA 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 HA ASP- 52 - QD TYR 77 14.25
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 HB2 ASP- 52 - QD TYR 77 14.25
Upper HB3 ASN 12 - HE1 HIS 80 5.50
Upper HA GLN 49 - HD2 HIS 80 19.50
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 QD PHE 51 - QD1 LEU 57 27.75
Upper QG2 THR 10 - HE1 HIS 80 6.50
Upper QQG VAL 4 - HN LYS+ 21 15.50
Upper QQG VAL 4 - HA LYS+ 21 15.50
Upper QQG VAL 4 - QB LYS+ 21 15.50
Upper QG2 VAL 4 - HB2 LYS+ 21 15.50
Upper QG2 VAL 4 - HB3 LYS+ 21 15.50
Upper QQG VAL 4 - QG LYS+ 21 15.50
Upper QQG VAL 4 - QD LYS+ 21 15.50
Upper QQG VAL 4 - HN TYR 22 17.00
Upper QQG VAL 4 - HA TYR 22 17.00
Upper QQG VAL 4 - HA PRO 23 17.75
Upper QQG VAL 4 - QG PRO 23 17.75
Upper QG2 VAL 4 - HG2 PRO 23 17.75
Upper QG2 VAL 4 - HG3 PRO 23 17.75
Upper QQG VAL 4 - QD PRO 23 17.75
Upper QQG VAL 4 - HN ALA 24 15.00
Upper HN TYR 5 - QB TYR 22 14.00
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 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 7.00
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 7.00
Upper QG1 ILE 9 - HN MET 18 8.00
Upper QG1 ILE 9 - HN LYS+ 20 7.00
Upper QG1 ILE 9 - QB LYS+ 20 7.00
Upper QG1 ILE 9 - QG LYS+ 20 7.00
Upper QD1 ILE 9 - QB LYS+ 20 7.00
Upper HN THR 10 - QB HIS 80 6.50
Upper HB THR 11 - QQG VAL 38 3.25
Upper QG2 THR 11 - QQG VAL 38 3.25
Upper HN ASN 12 - QQG VAL 82 18.50
Upper QB ASN 12 - 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 9.75
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 9.75
Upper HN MET 26 - QB SER 67 12.50
Upper HN MET 26 - QB LEU 68 18.00
Upper HN MET 26 - QQD LEU 68 18.00
Upper QB MET 26 - HG LEU 68 18.00
Upper QB MET 26 - QQD LEU 68 18.00
Upper HB2 MET 26 - QD2 LEU 68 18.00
Upper QG MET 26 - HN LEU 31 3.25
Upper QG MET 26 - QQD LEU 68 18.00
Upper HG3 MET 26 - QD1 LEU 68 18.00
Upper HG3 MET 26 - QD2 LEU 68 18.00
Upper HN SER 27 - QQD LEU 68 7.25
Upper HA SER 27 - QA GLY 64 15.50
Upper QB SER 27 - QA GLY 64 15.50
Upper HB3 SER 27 - HA1 GLY 64 15.50
Upper HB3 SER 27 - HA2 GLY 64 15.50
Upper QB SER 27 - HA ALA 65 9.75
Upper QB SER 27 - QB ALA 65 9.75
Upper HN LEU 28 - QA GLY 64 26.25
Upper QB LEU 28 - QA GLY 64 26.25
Upper QB LEU 28 - HN LYS+ 66 4.75
Upper HG LEU 28 - QA GLY 64 26.25
Upper HG LEU 28 - QQD LEU 71 1.00
Upper QQD LEU 28 - HN LYS+ 32 7.50
Upper QQD LEU 28 - HN LEU 61 8.00
Upper QQD LEU 28 - HA LEU 61 8.00
Upper QQD LEU 28 - QB LEU 61 8.00
Upper QD2 LEU 28 - HB3 LEU 61 8.00
Upper QQD LEU 28 - HN THR 62 5.50
Upper QQD LEU 28 - HA THR 62 5.50
Upper QQD LEU 28 - HN ASP- 63 13.00
Upper QQD LEU 28 - HN GLY 64 26.25
Upper QQD LEU 28 - QA GLY 64 26.25
Upper QQD LEU 28 - HN ALA 65 18.00
Upper QQD LEU 28 - HN LYS+ 66 4.75
Upper QQD LEU 28 - QQD LEU 71 1.00
Upper HN ASN 29 - QA GLY 64 22.00
Upper HA ASN 29 - QE LYS+ 33 5.25
Upper QD2 ASN 29 - QA GLY 64 22.00
Upper QD2 ASN 29 - HA ALA 65 16.75
Upper HA LEU 31 - QQD LEU 35 8.50
Upper QQD LEU 31 - HN LEU 35 8.50
Upper QQD LEU 31 - HG LEU 35 8.50
Upper QE LYS+ 32 - HN MET 46 5.00
Upper QE LYS+ 32 - QB MET 46 5.00
Upper HE2 LYS+ 32 - HB2 MET 46 5.00
Upper QE LYS+ 32 - HN ILE 48 4.00
Upper QE LYS+ 32 - QD1 ILE 48 4.00
Upper HN LYS+ 33 - QQG VAL 43 2.00
Upper HA LYS+ 33 - QQG VAL 43 2.00
Upper QG LYS+ 33 - QQG VAL 43 2.00
Upper HN LEU 35 - QQG VAL 39 8.00
Upper HN LEU 35 - QQG VAL 43 8.75
Upper HA LEU 35 - QQG VAL 39 8.00
Upper QB LEU 35 - HN VAL 39 8.00
Upper QB LEU 35 - QQG VAL 39 8.00
Upper QQD LEU 35 - HN VAL 39 8.00
Upper HN GLU- 36 - QQG VAL 43 17.00
Upper QB GLU- 36 - HA THR 42 14.25
Upper QB GLU- 36 - HN VAL 43 17.00
Upper QB GLU- 36 - QQG VAL 43 17.00
Upper HB3 GLU- 36 - QG2 VAL 43 17.00
Upper QG GLU- 36 - HN GLY 40 7.00
Upper QG GLU- 36 - QG2 THR 41 8.00
Upper QG GLU- 36 - HN THR 42 14.25
Upper QG GLU- 36 - HA THR 42 14.25
Upper QG GLU- 36 - HN VAL 43 17.00
Upper QG GLU- 36 - QQG VAL 43 17.00
Upper HG2 GLU- 36 - QG2 VAL 43 17.00
Upper HG3 GLU- 36 - QG1 VAL 43 17.00
Upper QQG VAL 39 - HN VAL 82 2.50
Upper QQG VAL 39 - HA VAL 82 2.50
Upper QQG VAL 39 - HB VAL 82 2.50
Upper QQG VAL 39 - HN ASP- 83 1.50
Upper QG2 THR 41 - QB SER 45 5.25
Upper QG2 THR 41 - QB MET 46 6.25
Upper QG2 THR 41 - QG MET 46 6.25
Upper QG2 THR 41 - QB ASP- 83 3.50
Upper HA SER 45 - QQG VAL 84 20.50
Upper QB SER 45 - QQG VAL 84 20.50
Upper QB SER 45 - HN THR 85 15.00
Upper QB SER 45 - QG2 THR 85 15.00
Upper HN MET 46 - QQG VAL 84 25.50
Upper HA MET 46 - QQG VAL 84 25.50
Upper QB MET 46 - HN VAL 84 25.50
Upper QB MET 46 - QQG VAL 84 25.50
Upper HB2 MET 46 - QG1 VAL 84 25.50
Upper HB3 MET 46 - QG1 VAL 84 25.50
Upper QG MET 46 - QQG VAL 82 9.00
Upper QG MET 46 - HN VAL 84 25.50
Upper QG MET 46 - QQG VAL 84 25.50
Upper HN ARG+ 47 - QQG VAL 82 16.75
Upper HN ARG+ 47 - QQG VAL 84 18.50
Upper QB ARG+ 47 - HN VAL 82 16.75
Upper QB ARG+ 47 - QQG VAL 82 16.75
Upper HB2 ARG+ 47 - QG2 VAL 82 16.75
Upper HB3 ARG+ 47 - QG2 VAL 82 16.75
Upper QB ARG+ 47 - QQG VAL 84 18.50
Upper HB2 ARG+ 47 - QG1 VAL 84 18.50
Upper HB3 ARG+ 47 - QG1 VAL 84 18.50
Upper QG ARG+ 47 - QQG VAL 84 18.50
Upper QD ARG+ 47 - QQG VAL 82 16.75
Upper HD2 ARG+ 47 - QG2 VAL 82 16.75
Upper HD3 ARG+ 47 - QG2 VAL 82 16.75
Upper QD ARG+ 47 - QQG VAL 84 18.50
Upper HD2 ARG+ 47 - QG1 VAL 84 18.50
Upper HD3 ARG+ 47 - QG1 VAL 84 18.50
Upper HB ILE 48 - QB LEU 61 6.75
Upper QG2 ILE 48 - QB LEU 61 6.75
Upper HN GLN 49 - QB HIS 80 19.50
Upper HA GLN 49 - QQD LEU 57 12.50
Upper QB GLN 49 - QB HIS 80 19.50
Upper QB GLN 49 - HD2 HIS 80 19.50
Upper QG GLN 49 - QQD LEU 57 12.50
Upper HG2 GLN 49 - QD1 LEU 57 12.50
Upper HG3 GLN 49 - QD1 LEU 57 12.50
Upper QE2 GLN 49 - QQD LEU 57 12.50
Upper QE2 GLN 49 - QG GLU- 60 5.50
Upper HN LEU 50 - QQD LEU 57 21.25
Upper HN LEU 50 - QB LYS+ 58 19.00
Upper HN LEU 50 - QQD LEU 61 2.75
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 2.75
Upper QB LEU 50 - QD TYR 77 9.25
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 9.25
Upper QQD LEU 50 - QE TYR 77 9.25
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 16.00
Upper QB PHE 51 - QB ARG+ 78 16.00
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 ASP- 63 - QQD LEU 71 6.00
Upper QB ASP- 63 - HG LEU 71 6.00
Upper QB ASP- 63 - QQD LEU 71 6.00
Upper HB2 ASP- 63 - QD1 LEU 71 6.00
Upper HB3 ASP- 63 - QD1 LEU 71 6.00
Upper HN LYS+ 66 - QQD LEU 71 11.25
Upper QB LYS+ 66 - HG LEU 71 11.25
Upper QB LYS+ 66 - QQD LEU 71 11.25
Upper QG LYS+ 66 - HN ASP- 70 8.25
Upper QG LYS+ 66 - HG LEU 71 11.25
Upper QG LYS+ 66 - QQD LEU 71 11.25
Upper QD LYS+ 66 - QQD LEU 71 11.25
Upper HN SER 67 - QQD LEU 71 16.00
Upper HA SER 67 - QQD LEU 71 16.00
Upper QB LEU 68 - HN GLY 72 12.50
Upper QB LEU 68 - HN VAL 73 8.75
Upper QB LEU 68 - HB VAL 73 8.75
Upper QQG VAL 73 - QB TYR 77 7.25
Upper QQG VAL 73 - QD TYR 77 7.25
Upper HN ASP- 83 - QD2 ASN 88 3.25
Upper QQG VAL 84 - QB ASN 88 6.50
Upper QQG VAL 84 - QD2 ASN 88 6.50
Upper QG2 VAL 84 - HD21 ASN 88 6.50
Upper QG2 VAL 84 - HD22 ASN 88 6.50
- celeg: write upl celeg.upl
Distance constraint file "celeg.upl" written, 1815 upper limits, 1815 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 420 457 331 607
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 28 s, f = 6.99050.
Structure annealed in 28 s, f = 21.1579.
Structure annealed in 28 s, f = 7.01886.
Structure annealed in 28 s, f = 5.52174.
Structure annealed in 28 s, f = 7.19215.
Structure annealed in 28 s, f = 6.37746.
Structure annealed in 28 s, f = 7.41283.
Structure annealed in 28 s, f = 16.4518.
Structure annealed in 28 s, f = 5.48852.
Structure annealed in 28 s, f = 7.30194.
Structure annealed in 28 s, f = 9.17539.
Structure annealed in 28 s, f = 9.93351.
Structure annealed in 28 s, f = 7.29753.
Structure annealed in 28 s, f = 7.73358.
Structure annealed in 28 s, f = 8.71040.
Structure annealed in 28 s, f = 12.2612.
Structure annealed in 28 s, f = 12.6619.
Structure annealed in 28 s, f = 6.48985.
Structure annealed in 28 s, f = 6.03586.
Structure annealed in 28 s, f = 9.23720.
Structure annealed in 28 s, f = 5.89444.
Structure annealed in 28 s, f = 6.25209.
Structure annealed in 28 s, f = 9.10174.
Structure annealed in 28 s, f = 8.95536.
Structure annealed in 28 s, f = 8.33708.
Structure annealed in 28 s, f = 12.7053.
Structure annealed in 28 s, f = 9.09385.
Structure annealed in 28 s, f = 9.70743.
Structure annealed in 28 s, f = 9.06965.
Structure annealed in 28 s, f = 8.24624.
Structure annealed in 28 s, f = 10.7967.
Structure annealed in 28 s, f = 9.95200.
Structure annealed in 28 s, f = 9.41316.
Structure annealed in 28 s, f = 7.73075.
Structure annealed in 28 s, f = 9.72071.
Structure annealed in 29 s, f = 10.3055.
Structure annealed in 28 s, f = 10.0071.
Structure annealed in 28 s, f = 12.0025.
Structure annealed in 28 s, f = 9.05622.
Structure annealed in 28 s, f = 6.00815.
Structure annealed in 28 s, f = 5.82444.
Structure annealed in 28 s, f = 9.17719.
Structure annealed in 28 s, f = 11.8449.
Structure annealed in 28 s, f = 6.90316.
Structure annealed in 28 s, f = 8.24782.
Structure annealed in 28 s, f = 14.0834.
Structure annealed in 28 s, f = 14.4121.
Structure annealed in 28 s, f = 9.56229.
Structure annealed in 28 s, f = 14.1296.
Structure annealed in 28 s, f = 7.66234.
Structure annealed in 28 s, f = 8.05990.
Structure annealed in 28 s, f = 8.12960.
Structure annealed in 28 s, f = 8.22992.
Structure annealed in 28 s, f = 6.85789.
Structure annealed in 28 s, f = 15.3367.
Structure annealed in 28 s, f = 8.64211.
Structure annealed in 28 s, f = 10.2471.
Structure annealed in 28 s, f = 7.91511.
Structure annealed in 28 s, f = 9.32885.
Structure annealed in 28 s, f = 8.18669.
Structure annealed in 28 s, f = 6.29642.
Structure annealed in 28 s, f = 9.24793.
Structure annealed in 28 s, f = 8.08984.
Structure annealed in 28 s, f = 7.85455.
Structure annealed in 28 s, f = 7.39628.
Structure annealed in 28 s, f = 7.37805.
Structure annealed in 28 s, f = 8.40206.
Structure annealed in 28 s, f = 7.28610.
Structure annealed in 28 s, f = 8.40904.
Structure annealed in 28 s, f = 6.84943.
Structure annealed in 28 s, f = 7.44478.
Structure annealed in 28 s, f = 10.9101.
Structure annealed in 28 s, f = 10.0149.
Structure annealed in 28 s, f = 10.1020.
Structure annealed in 28 s, f = 14.3186.
Structure annealed in 28 s, f = 8.85442.
Structure annealed in 28 s, f = 11.4761.
Structure annealed in 28 s, f = 5.58203.
Structure annealed in 28 s, f = 9.30632.
Structure annealed in 29 s, f = 6.36433.
Structure annealed in 28 s, f = 8.52767.
Structure annealed in 28 s, f = 7.27801.
Structure annealed in 28 s, f = 9.21694.
Structure annealed in 28 s, f = 5.59870.
Structure annealed in 28 s, f = 9.39972.
Structure annealed in 28 s, f = 7.44083.
Structure annealed in 28 s, f = 8.63728.
Structure annealed in 28 s, f = 11.7257.
Structure annealed in 28 s, f = 8.78700.
Structure annealed in 28 s, f = 9.95550.
Structure annealed in 28 s, f = 7.99962.
Structure annealed in 28 s, f = 5.83684.
Structure annealed in 28 s, f = 12.2687.
Structure annealed in 28 s, f = 10.0464.
Structure annealed in 28 s, f = 9.80669.
Structure annealed in 28 s, f = 7.81104.
Structure annealed in 28 s, f = 8.25851.
Structure annealed in 28 s, f = 6.81656.
Structure annealed in 28 s, f = 6.78620.
Structure annealed in 28 s, f = 7.07445.
100 structures finished in 144 s (1 s/structure).
- celeg: overview structures=20 range=1..85 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 5.49 33 22.9 0.51 0 5.9 0.17 1 39.9 6.53
2 5.52 33 23.4 0.53 1 5.3 0.21 1 53.0 5.42
3 5.58 35 22.3 0.56 0 5.5 0.19 1 45.9 6.77
4 5.60 33 23.4 0.51 0 5.8 0.17 1 40.9 6.04
5 5.82 39 25.0 0.49 0 4.8 0.17 1 48.7 7.74
6 5.84 38 24.4 0.54 0 4.7 0.17 1 56.5 5.27
7 5.89 35 24.4 0.53 0 6.2 0.19 1 58.2 5.67
8 6.01 33 23.4 0.77 1 6.3 0.25 1 58.4 6.76
9 6.04 39 24.6 0.55 0 6.0 0.19 2 51.7 6.22
10 6.25 40 25.5 0.51 0 5.5 0.19 1 48.3 7.04
11 6.30 38 25.8 0.53 0 5.7 0.17 1 42.1 6.81
12 6.36 35 24.5 0.76 2 5.7 0.30 1 51.7 6.13
13 6.38 33 25.6 0.50 1 5.5 0.23 1 44.7 6.09
14 6.49 38 24.5 0.57 1 5.7 0.22 1 60.1 7.38
15 6.79 42 25.7 0.59 0 5.9 0.17 1 41.6 5.57
16 6.82 38 24.8 0.77 1 6.0 0.26 1 49.0 6.05
17 6.85 38 25.9 0.55 0 7.5 0.18 1 61.8 8.71
18 6.86 40 24.9 0.54 1 6.8 0.23 1 53.5 8.52
19 6.90 39 26.4 0.67 0 6.1 0.16 2 63.1 8.00
20 6.99 44 25.6 0.67 1 6.1 0.28 2 57.6 6.99
Ave 6.24 37 24.7 0.58 0 5.9 0.21 1 51.3 6.68
+/- 0.50 3 1.1 0.09 1 0.6 0.04 0 7.1 0.97
Min 5.49 33 22.3 0.49 0 4.7 0.16 1 39.9 5.27
Max 6.99 44 26.4 0.77 2 7.5 0.30 2 63.1 8.71
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 62 14 1 0
2 62 14 1 0
3 64 12 1 0
4 62 14 1 0
5 65 10 2 0
6 64 11 2 0
7 63 12 2 0
8 66 11 0 0
9 65 11 1 0
10 65 10 2 0
11 64 12 1 0
12 63 13 1 0
13 63 12 2 0
14 64 12 1 0
15 64 12 1 0
16 65 11 1 0
17 64 11 2 0
18 64 11 1 1 (ARG+ 74)
19 64 11 2 0
20 65 9 3 0
all 83% 15% 2% 0%
*** ERROR: Cannot open input plot file "ramachandran.grf".
*** FATAL ERROR: Program aborted.
MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD)
Rank (9, MPI_COMM_WORLD): Call stack within LAM:
Rank (9, MPI_COMM_WORLD): - MPI_Recv()
Rank (9, MPI_COMM_WORLD): - MPI_Bcast()
Rank (9, MPI_COMM_WORLD): - main()
MPI_Recv: process in local group is dead (rank 17, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 20, MPI_COMM_WORLD)
Rank (17, MPI_COMM_WORLD): Call stack within LAM:
Rank (17, MPI_COMM_WORLD): - MPI_Recv()
Rank (17, MPI_COMM_WORLD): - MPI_Bcast()
Rank (17, MPI_COMM_WORLD): - main()
Rank (20, MPI_COMM_WORLD): Call stack within LAM:
Rank (20, MPI_COMM_WORLD): - MPI_Recv()
Rank (20, MPI_COMM_WORLD): - MPI_Bcast()
Rank (20, MPI_COMM_WORLD): - main()
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
28-Jan-2004 22:35:40