___________________________________________________________________
CYANA 1.0.6 (pgi)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
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cyana> - celeg: read lib /usr/local/lib/cyana/lib/cyana.lib
Library file "/usr/local/lib/cyana/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 15 not found in chemical shift list.
*** WARNING: Assignment of peak 17 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 19 not found in chemical shift list.
*** WARNING: Assignment of peak 160 not found in chemical shift list.
*** WARNING: Assignment of peak 161 not found in chemical shift list.
*** WARNING: Assignment of peak 162 not found in chemical shift list.
*** WARNING: Assignment of peak 163 not found in chemical shift list.
*** WARNING: Assignment of peak 175 not found in chemical shift list.
*** WARNING: Assignment of peak 177 not found in chemical shift list.
*** WARNING: Assignment of peak 178 not found in chemical shift list.
*** WARNING: Assignment of peak 179 not found in chemical shift list.
*** WARNING: Assignment of peak 180 not found in chemical shift list.
*** WARNING: Assignment of peak 189 not found in chemical shift list.
*** WARNING: Assignment of peak 190 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
*** WARNING: Assignment of peak 249 not found in chemical shift list.
*** WARNING: Assignment of peak 250 not found in chemical shift list.
*** WARNING: Assignment of peak 251 not found in chemical shift list.
*** WARNING: Assignment of peak 252 not found in chemical shift list.
*** WARNING: Assignment of peak 359 not found in chemical shift list.
*** WARNING: Assignment of peak 360 not found in chemical shift list.
*** WARNING: Assignment of peak 361 not found in chemical shift list.
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 364 not found in chemical shift list.
*** WARNING: Assignment of peak 365 not found in chemical shift list.
*** WARNING: Assignment of peak 366 not found in chemical shift list.
*** WARNING: Assignment of peak 367 not found in chemical shift list.
*** WARNING: Assignment of peak 780 not found in chemical shift list.
*** WARNING: Assignment of peak 781 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 844 not found in chemical shift list.
*** WARNING: Assignment of peak 845 not found in chemical shift list.
*** WARNING: Assignment of peak 846 not found in chemical shift list.
*** WARNING: Assignment of peak 847 not found in chemical shift list.
*** WARNING: Assignment of peak 848 not found in chemical shift list.
*** WARNING: Assignment of peak 849 not found in chemical shift list.
*** WARNING: Assignment of peak 850 not found in chemical shift list.
*** WARNING: Assignment of peak 851 not found in chemical shift list.
*** WARNING: Assignment of peak 852 not found in chemical shift list.
*** WARNING: Assignment of peak 853 not found in chemical shift list.
*** WARNING: Assignment of peak 854 not found in chemical shift list.
*** WARNING: Assignment of peak 855 not found in chemical shift list.
*** WARNING: Assignment of peak 856 not found in chemical shift list.
*** WARNING: Assignment of peak 857 not found in chemical shift list.
*** WARNING: Assignment of peak 858 not found in chemical shift list.
*** WARNING: Assignment of peak 859 not found in chemical shift list.
*** WARNING: Assignment of peak 860 not found in chemical shift list.
*** WARNING: Assignment of peak 861 not found in chemical shift list.
*** WARNING: Assignment of peak 962 not found in chemical shift list.
*** WARNING: Assignment of peak 963 not found in chemical shift list.
*** WARNING: Assignment of peak 964 not found in chemical shift list.
*** WARNING: Assignment of peak 966 not found in chemical shift list.
*** WARNING: Assignment of peak 970 not found in chemical shift list.
*** WARNING: Assignment of peak 971 not found in chemical shift list.
*** WARNING: Assignment of peak 972 not found in chemical shift list.
*** WARNING: Assignment of peak 976 not found in chemical shift list.
*** WARNING: Assignment of peak 1030 not found in chemical shift list.
*** WARNING: Assignment of peak 1031 not found in chemical shift list.
*** WARNING: Assignment of peak 1032 not found in chemical shift list.
*** WARNING: Assignment of peak 1033 not found in chemical shift list.
*** WARNING: Assignment of peak 1034 not found in chemical shift list.
*** WARNING: Assignment of peak 1035 not found in chemical shift list.
*** WARNING: Assignment of peak 1042 not found in chemical shift list.
*** WARNING: Assignment of peak 1161 not found in chemical shift list.
*** WARNING: Assignment of peak 1406 not found in chemical shift list.
*** WARNING: Assignment of peak 1472 not found in chemical shift list.
*** WARNING: Assignment of peak 1852 not found in chemical shift list.
*** WARNING: Assignment of peak 1863 not found in chemical shift list.
*** WARNING: Assignment of peak 2701 not found in chemical shift list.
*** WARNING: Assignment of peak 2702 not found in chemical shift list.
*** WARNING: Assignment of peak 2705 not found in chemical shift list.
*** WARNING: Assignment of peak 2706 not found in chemical shift list.
*** WARNING: Assignment of peak 2707 not found in chemical shift list.
*** WARNING: Assignment of peak 2708 not found in chemical shift list.
*** WARNING: Assignment of peak 2709 not found in chemical shift list.
*** WARNING: Assignment of peak 2710 not found in chemical shift list.
*** WARNING: Assignment of peak 2711 not found in chemical shift list.
*** WARNING: Assignment of peak 2712 not found in chemical shift list.
*** WARNING: Assignment of peak 2713 not found in chemical shift list.
*** WARNING: Assignment of peak 2714 not found in chemical shift list.
*** WARNING: Assignment of peak 2719 not found in chemical shift list.
*** WARNING: Assignment of peak 2723 not found in chemical shift list.
*** WARNING: Assignment of peak 2724 not found in chemical shift list.
*** WARNING: Assignment of peak 2725 not found in chemical shift list.
*** WARNING: Assignment of peak 2726 not found in chemical shift list.
*** WARNING: Assignment of peak 2728 not found in chemical shift list.
*** WARNING: Assignment of peak 2731 not found in chemical shift list.
*** WARNING: Assignment of peak 2732 not found in chemical shift list.
*** WARNING: Assignment of peak 2734 not found in chemical shift list.
*** WARNING: Assignment of peak 2735 not found in chemical shift list.
*** WARNING: Assignment of peak 2736 not found in chemical shift list.
*** WARNING: Assignment of peak 2737 not found in chemical shift list.
*** WARNING: Assignment of peak 2738 not found in chemical shift list.
*** WARNING: Assignment of peak 2739 not found in chemical shift list.
*** WARNING: Assignment of peak 2741 not found in chemical shift list.
*** WARNING: Assignment of peak 2742 not found in chemical shift list.
*** WARNING: Assignment of peak 2743 not found in chemical shift list.
*** WARNING: Assignment of peak 2744 not found in chemical shift list.
*** WARNING: Assignment of peak 2745 not found in chemical shift list.
*** WARNING: Assignment of peak 2747 not found in chemical shift list.
*** WARNING: Assignment of peak 2748 not found in chemical shift list.
*** WARNING: Assignment of peak 2751 not found in chemical shift list.
*** WARNING: Assignment of peak 2752 not found in chemical shift list.
*** WARNING: Assignment of peak 2753 not found in chemical shift list.
*** WARNING: Assignment of peak 2754 not found in chemical shift list.
*** WARNING: Assignment of peak 2755 not found in chemical shift list.
*** WARNING: Assignment of peak 2756 not found in chemical shift list.
*** WARNING: Assignment of peak 2757 not found in chemical shift list.
*** WARNING: Assignment of peak 2793 not found in chemical shift list.
*** WARNING: Assignment of peak 2794 not found in chemical shift list.
*** WARNING: Assignment of peak 2795 not found in chemical shift list.
*** WARNING: Assignment of peak 2796 not found in chemical shift list.
*** WARNING: Assignment of peak 3118 not found in chemical shift list.
Peak list "c13no.peaks" read, 2795 peaks, 2421 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
HA GLU- 8 5.042 5.020 0.037 8
HB3 TYR 22 2.265 2.261 0.043 13
HB3 PRO 23 1.939 1.937 0.408 7
HB3 SER 27 3.909 3.909 0.050 11
HN LYS+ 33 7.672 7.681 0.032 9
QG1 VAL 43 1.002 1.002 0.043 19
HN ARG+ 47 9.062 9.062 0.031 12
HN LEU 50 8.353 8.374 0.033 12
QD PHE 51 6.721 6.706 0.038 7
HB2 ASP- 52 2.694 2.693 0.284 10
HB3 LYS+ 58 1.447 1.445 0.069 14
11 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
1737 1 0.032 HN LYS+ 33
1814 1 -0.033 QG1 VAL 43
2057 1 0.031 HN ARG+ 47
2115 1 0.033 HN LEU 50
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
2975 1 0.408 HB3 PRO 23
3051 1 -0.037 HA GLU- 8
3052 1 -0.030 HA GLU- 8
3123 1 -0.038 QD PHE 51
16 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 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, 1683 peaks, 1170 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 1.016 0.417 6
HA ASN 12 4.832 4.812 0.030 5
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 55 2.955 2.937 0.049 3
HB3 ASP- 55 2.395 2.415 0.068 3
HB2 GLN 56 2.062 2.063 0.034 3
HB3 LYS+ 58 1.447 1.394 0.126 5
QG1 VAL 82 0.696 0.682 0.041 10
9 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
23 1 -0.348 QG2 THR 10
108 1 0.034 HB2 GLN 56
193 1 -0.032 HG2 GLU- 19
927 1 -0.127 QG2 THR 10
1037 1 -0.041 QG1 VAL 82
1071 1 -0.049 HB2 ASP- 55
1072 1 0.068 HB3 ASP- 55
1236 1 -0.030 HA ASN 12
1347 1 -0.126 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
2003 1 -0.030 HA GLU- 8
14 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, 234 peaks, 163 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
HB3 LEU 50 1.057 1.836 0.779 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
6 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
252 1 0.779 HB3 LEU 50
6 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 15 not found in chemical shift list.
*** WARNING: Assignment of peak 17 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 19 not found in chemical shift list.
*** WARNING: Assignment of peak 160 not found in chemical shift list.
*** WARNING: Assignment of peak 161 not found in chemical shift list.
*** WARNING: Assignment of peak 162 not found in chemical shift list.
*** WARNING: Assignment of peak 163 not found in chemical shift list.
*** WARNING: Assignment of peak 175 not found in chemical shift list.
*** WARNING: Assignment of peak 177 not found in chemical shift list.
*** WARNING: Assignment of peak 178 not found in chemical shift list.
*** WARNING: Assignment of peak 179 not found in chemical shift list.
*** WARNING: Assignment of peak 180 not found in chemical shift list.
*** WARNING: Assignment of peak 189 not found in chemical shift list.
*** WARNING: Assignment of peak 190 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
*** WARNING: Assignment of peak 249 not found in chemical shift list.
*** WARNING: Assignment of peak 250 not found in chemical shift list.
*** WARNING: Assignment of peak 251 not found in chemical shift list.
*** WARNING: Assignment of peak 252 not found in chemical shift list.
*** WARNING: Assignment of peak 359 not found in chemical shift list.
*** WARNING: Assignment of peak 360 not found in chemical shift list.
*** WARNING: Assignment of peak 361 not found in chemical shift list.
*** WARNING: Assignment of peak 363 not found in chemical shift list.
*** WARNING: Assignment of peak 364 not found in chemical shift list.
*** WARNING: Assignment of peak 365 not found in chemical shift list.
*** WARNING: Assignment of peak 366 not found in chemical shift list.
*** WARNING: Assignment of peak 367 not found in chemical shift list.
*** WARNING: Assignment of peak 780 not found in chemical shift list.
*** WARNING: Assignment of peak 781 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 844 not found in chemical shift list.
*** WARNING: Assignment of peak 845 not found in chemical shift list.
*** WARNING: Assignment of peak 846 not found in chemical shift list.
*** WARNING: Assignment of peak 847 not found in chemical shift list.
*** WARNING: Assignment of peak 848 not found in chemical shift list.
*** WARNING: Assignment of peak 849 not found in chemical shift list.
*** WARNING: Assignment of peak 850 not found in chemical shift list.
*** WARNING: Assignment of peak 851 not found in chemical shift list.
*** WARNING: Assignment of peak 852 not found in chemical shift list.
*** WARNING: Assignment of peak 853 not found in chemical shift list.
*** WARNING: Assignment of peak 854 not found in chemical shift list.
*** WARNING: Assignment of peak 855 not found in chemical shift list.
*** WARNING: Assignment of peak 856 not found in chemical shift list.
*** WARNING: Assignment of peak 857 not found in chemical shift list.
*** WARNING: Assignment of peak 858 not found in chemical shift list.
*** WARNING: Assignment of peak 859 not found in chemical shift list.
*** WARNING: Assignment of peak 860 not found in chemical shift list.
*** WARNING: Assignment of peak 861 not found in chemical shift list.
*** WARNING: Assignment of peak 962 not found in chemical shift list.
*** WARNING: Assignment of peak 963 not found in chemical shift list.
*** WARNING: Assignment of peak 964 not found in chemical shift list.
*** WARNING: Assignment of peak 966 not found in chemical shift list.
*** WARNING: Assignment of peak 970 not found in chemical shift list.
*** WARNING: Assignment of peak 971 not found in chemical shift list.
*** WARNING: Assignment of peak 972 not found in chemical shift list.
*** WARNING: Assignment of peak 976 not found in chemical shift list.
*** WARNING: Assignment of peak 1030 not found in chemical shift list.
*** WARNING: Assignment of peak 1031 not found in chemical shift list.
*** WARNING: Assignment of peak 1032 not found in chemical shift list.
*** WARNING: Assignment of peak 1033 not found in chemical shift list.
*** WARNING: Assignment of peak 1034 not found in chemical shift list.
*** WARNING: Assignment of peak 1035 not found in chemical shift list.
*** WARNING: Assignment of peak 1042 not found in chemical shift list.
*** WARNING: Assignment of peak 1161 not found in chemical shift list.
*** WARNING: Assignment of peak 1406 not found in chemical shift list.
*** WARNING: Assignment of peak 1472 not found in chemical shift list.
*** WARNING: Assignment of peak 1852 not found in chemical shift list.
*** WARNING: Assignment of peak 1863 not found in chemical shift list.
*** WARNING: Assignment of peak 2701 not found in chemical shift list.
*** WARNING: Assignment of peak 2702 not found in chemical shift list.
*** WARNING: Assignment of peak 2705 not found in chemical shift list.
*** WARNING: Assignment of peak 2706 not found in chemical shift list.
*** WARNING: Assignment of peak 2707 not found in chemical shift list.
*** WARNING: Assignment of peak 2708 not found in chemical shift list.
*** WARNING: Assignment of peak 2709 not found in chemical shift list.
*** WARNING: Assignment of peak 2710 not found in chemical shift list.
*** WARNING: Assignment of peak 2711 not found in chemical shift list.
*** WARNING: Assignment of peak 2712 not found in chemical shift list.
*** WARNING: Assignment of peak 2713 not found in chemical shift list.
*** WARNING: Assignment of peak 2714 not found in chemical shift list.
*** WARNING: Assignment of peak 2723 not found in chemical shift list.
*** WARNING: Assignment of peak 2724 not found in chemical shift list.
*** WARNING: Assignment of peak 2725 not found in chemical shift list.
*** WARNING: Assignment of peak 2726 not found in chemical shift list.
*** WARNING: Assignment of peak 2728 not found in chemical shift list.
*** WARNING: Assignment of peak 2731 not found in chemical shift list.
*** WARNING: Assignment of peak 2732 not found in chemical shift list.
*** WARNING: Assignment of peak 2734 not found in chemical shift list.
*** WARNING: Assignment of peak 2735 not found in chemical shift list.
*** WARNING: Assignment of peak 2736 not found in chemical shift list.
*** WARNING: Assignment of peak 2737 not found in chemical shift list.
*** WARNING: Assignment of peak 2738 not found in chemical shift list.
*** WARNING: Assignment of peak 2739 not found in chemical shift list.
*** WARNING: Assignment of peak 2741 not found in chemical shift list.
*** WARNING: Assignment of peak 2742 not found in chemical shift list.
*** WARNING: Assignment of peak 2743 not found in chemical shift list.
*** WARNING: Assignment of peak 2744 not found in chemical shift list.
*** WARNING: Assignment of peak 2745 not found in chemical shift list.
*** WARNING: Assignment of peak 2747 not found in chemical shift list.
*** WARNING: Assignment of peak 2748 not found in chemical shift list.
*** WARNING: Assignment of peak 2751 not found in chemical shift list.
*** WARNING: Assignment of peak 2752 not found in chemical shift list.
*** WARNING: Assignment of peak 2753 not found in chemical shift list.
*** WARNING: Assignment of peak 2754 not found in chemical shift list.
*** WARNING: Assignment of peak 2755 not found in chemical shift list.
*** WARNING: Assignment of peak 2756 not found in chemical shift list.
*** WARNING: Assignment of peak 2757 not found in chemical shift list.
*** WARNING: Assignment of peak 2793 not found in chemical shift list.
*** WARNING: Assignment of peak 2794 not found in chemical shift list.
*** WARNING: Assignment of peak 2795 not found in chemical shift list.
*** WARNING: Assignment of peak 2796 not found in chemical shift list.
*** WARNING: Assignment of peak 3118 not found in chemical shift list.
Peak list "./c13no.peaks" read, 2421 peaks, 2421 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2421 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
HA GLU- 8 5.042 5.018 0.037 6
HB3 TYR 22 2.265 2.261 0.043 12
HB3 PRO 23 1.939 1.937 0.408 7
HB3 SER 27 3.909 3.909 0.050 11
HN LYS+ 33 7.672 7.681 0.032 9
QG1 VAL 43 1.002 1.002 0.043 17
HN ARG+ 47 9.062 9.062 0.031 12
HN LEU 50 8.353 8.374 0.033 12
QD PHE 51 6.721 6.706 0.038 7
HB2 ASP- 52 2.694 2.693 0.284 10
HB3 LYS+ 58 1.447 1.445 0.069 14
11 shifts with spread larger than tolerance.
- celeg: caliba bb=6.0E+06 dmax=5.5
Calibration class: backbone
736 of 2421 peaks, 736 of 2421 assignments selected.
Calibration function: 6.00E+06 * 1/d**6
646 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A.
Calibration class: side-chain
983 of 2421 peaks, 983 of 2421 assignments selected.
983 of 2421 peaks, 983 of 2421 assignments selected.
Calibration function: 1.04E+06 * 1/d**4
780 upper limits added, 29 at lower, 222 at upper limit, average 4.84 A.
Calibration class: methyl
702 of 2421 peaks, 702 of 2421 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
653 upper limits added, 8 at lower, 76 at upper limit, average 5.24 A.
- celeg: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 2079 upper limits, 2079 assignments.
- celeg: distance delete
2079 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 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, 1170 peaks, 1170 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1170 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 1.016 0.417 6
HA ASN 12 4.832 4.812 0.030 5
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 55 2.955 2.937 0.049 3
HB3 ASP- 55 2.395 2.415 0.068 3
HB2 GLN 56 2.062 2.063 0.034 3
HB3 LYS+ 58 1.447 1.394 0.126 5
QG1 VAL 82 0.696 0.682 0.041 10
9 shifts with spread larger than tolerance.
- celeg: caliba bb=1.2E+07 dmax=5.5
Calibration class: backbone
710 of 1170 peaks, 710 of 1170 assignments selected.
Calibration function: 1.20E+07 * 1/d**6
625 upper limits added, 0 at lower, 2 at upper limit, average 3.71 A.
Calibration class: side-chain
293 of 1170 peaks, 293 of 1170 assignments selected.
293 of 1170 peaks, 293 of 1170 assignments selected.
Calibration function: 2.08E+06 * 1/d**4
281 upper limits added, 5 at lower, 165 at upper limit, average 5.47 A.
Calibration class: methyl
167 of 1170 peaks, 167 of 1170 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
167 upper limits added, 0 at lower, 55 at upper limit, average 5.78 A.
- celeg: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1073 upper limits, 1073 assignments.
- celeg: distance delete
1073 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 1.016 0.417 6
HA ASN 12 4.832 4.812 0.030 5
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 55 2.955 2.937 0.049 3
HB3 ASP- 55 2.395 2.415 0.068 3
HB2 GLN 56 2.062 2.063 0.034 3
HB3 LYS+ 58 1.447 1.394 0.126 5
QG1 VAL 82 0.696 0.682 0.041 10
9 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, 163 peaks, 163 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 163 peaks set.
- celeg: caliba bb=2.0E+06 dmax=6.0
Calibration class: backbone
1 of 163 peaks, 1 of 163 assignments selected.
Calibration function: 2.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
139 of 163 peaks, 139 of 163 assignments selected.
139 of 163 peaks, 139 of 163 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
127 upper limits added, 3 at lower, 0 at upper limit, average 6.22 A.
Calibration class: methyl
23 of 163 peaks, 23 of 163 assignments selected.
Calibration function: 1.16E+05 * 1/d**4
23 upper limits added, 1 at lower, 0 at upper limit, average 6.71 A.
- celeg: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 150 upper limits, 150 assignments.
- celeg: distance delete
150 distance constraints deleted.
- celeg: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2079 upper limits, 2079 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1073 upper limits, 1073 assignments.
- celeg: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 150 upper limits, 150 assignments.
- celeg: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HA PHE 16 - HB2 PRO 17 4.42 4.97 6.57
Number of modified constraints: 1789
- celeg: distance check
Distance constraint Score
Upper HA PHE 51 - HA LEU 57 25.00
Upper HA VAL 4 - HA PRO 23 21.50
Upper HA TYR 5 - HN ASP- 75 10.75
Upper HA LEU 7 - HN GLY 76 8.75
Upper HA THR 11 - HN ALA 81 11.75
Upper HA ASP- 6 - HA LYS+ 21 14.50
Upper HA ALA 24 - HN LYS+ 69 11.25
Upper HN TYR 5 - HA ALA 24 14.50
Upper HA GLU- 36 - HN THR 41 9.00
Upper HA GLU- 36 - HN GLY 40 7.00
Upper HA LEU 50 - HN HIS 80 14.50
Upper HA PHE 51 - HN LYS+ 58 22.50
Upper HA SER 27 - HA2 GLY 64 15.25
Upper HA SER 27 - HA1 GLY 64 15.25
Upper HN ASN 29 - HA1 GLY 64 21.75
Upper HN THR 10 - HA HIS 80 7.00
Upper HA ILE 48 - HA ALA 81 14.00
Upper HN GLN 49 - HA ALA 81 12.00
Upper HA ASP- 52 - HA TYR 77 11.25
Upper HA TYR 5 - HA ASP- 75 10.75
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 HA ALA 24 - HB3 LEU 68 15.25
Upper HA2 GLY 25 - HB2 SER 67 12.50
Upper HA2 GLY 25 - HB3 SER 67 12.50
Upper HA1 GLY 25 - HB3 SER 67 12.50
Upper HB VAL 4 - QG LYS+ 21 14.00
Upper HB VAL 4 - QD LYS+ 21 14.00
Upper HB ILE 9 - QG MET 18 9.50
Upper HB ILE 9 - HN MET 18 9.50
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 9.50
Upper HA ASP- 6 - HB2 LYS+ 21 14.50
Upper HA ASP- 6 - HB3 LYS+ 21 14.50
Upper HA ASP- 6 - QG LYS+ 21 14.50
Upper HA ASP- 6 - QD LYS+ 21 14.50
Upper HN LEU 7 - QG LYS+ 21 16.25
Upper HA ALA 24 - HB2 LEU 68 15.25
Upper HA1 GLY 25 - HB2 SER 67 12.50
Upper QE TYR 5 - HA ALA 24 14.50
Upper HG2 MET 26 - HN LEU 31 3.25
Upper HG3 MET 26 - HN LEU 31 3.25
Upper HB3 LEU 28 - HA2 GLY 64 25.75
Upper HB2 LEU 28 - HA1 GLY 64 25.75
Upper QE TYR 22 - HG3 LYS+ 34 9.50
Upper QE TYR 22 - HG2 LYS+ 34 9.50
Upper QE TYR 22 - HB3 LYS+ 34 9.50
Upper QE TYR 22 - HB2 LYS+ 34 9.50
Upper QE TYR 22 - HD2 LYS+ 34 9.50
Upper HG2 GLU- 36 - HA THR 42 16.25
Upper HG3 GLU- 36 - HA THR 42 16.25
Upper HB2 GLU- 36 - HA THR 42 16.25
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 HB ILE 48 - HN LEU 61 6.00
Upper HB3 GLN 49 - HD2 HIS 80 18.50
Upper HB3 LEU 50 - QD TYR 77 10.75
Upper HG LEU 50 - HA TYR 77 10.75
Upper HA PHE 51 - HG2 LYS+ 58 22.50
Upper HB2 PHE 51 - HN ARG+ 78 15.75
Upper QD PHE 51 - HA LEU 57 25.00
Upper HE3 LYS+ 58 - QE TYR 77 6.00
Upper HE2 LYS+ 58 - QE TYR 77 6.00
Upper HN ASP- 52 - QD LYS+ 58 13.75
Upper HA PHE 51 - HG3 LYS+ 58 22.50
Upper HG3 LYS+ 58 - QE TYR 77 6.00
Upper HG2 LYS+ 58 - QE TYR 77 6.00
Upper HN ILE 48 - HG3 GLU- 60 4.00
Upper HN ILE 48 - HG2 GLU- 60 4.00
Upper QB ASN 29 - HA2 GLY 64 21.75
Upper HB2 LEU 28 - HA2 GLY 64 25.75
Upper QB ASN 29 - HA1 GLY 64 21.75
Upper HB3 LEU 28 - HA1 GLY 64 25.75
Upper HB2 SER 27 - HA2 GLY 64 15.25
Upper HB2 SER 27 - HA1 GLY 64 15.25
Upper HD21 ASN 29 - HA ALA 65 15.50
Upper HN LYS+ 66 - HG LEU 71 11.00
Upper HA SER 67 - HG LEU 71 15.50
Upper HG LEU 50 - HA VAL 73 3.50
Upper QD TYR 5 - HB VAL 73 6.50
Upper HB3 LEU 68 - HB VAL 73 8.75
Upper QE TYR 5 - HA ARG+ 74 8.75
Upper QD TYR 5 - HA ASP- 75 10.75
Upper HB3 ASP- 6 - HA1 GLY 76 12.25
Upper HB3 ASP- 6 - HA2 GLY 76 12.25
Upper HG LEU 50 - QB TYR 77 10.75
Upper HN GLN 49 - HB2 HIS 80 18.50
Upper HB2 GLN 49 - HB3 HIS 80 18.50
Upper HB3 GLN 49 - HB3 HIS 80 18.50
Upper HB2 GLN 49 - HB2 HIS 80 18.50
Upper HB3 GLN 49 - HB2 HIS 80 18.50
Upper HB2 LEU 50 - HB3 LYS+ 58 18.50
Upper HB3 LEU 50 - HB3 LYS+ 58 18.50
Upper HA ASP- 52 - QD TYR 77 11.25
Upper HA ASP- 52 - QE TYR 77 11.25
Upper HB2 ASP- 52 - QE TYR 77 11.25
Upper HG LEU 50 - HA ILE 79 13.75
Upper HB2 ASP- 63 - HG LEU 71 7.50
Upper HB3 ASP- 63 - HG LEU 71 7.50
Upper HG LEU 28 - HA LEU 61 10.00
Upper HB2 LEU 50 - QD TYR 77 10.75
Upper HN LEU 28 - HG LEU 71 3.00
Upper HB3 GLU- 36 - HA THR 42 16.25
Upper HB3 PHE 51 - QB ARG+ 78 15.75
Upper HB2 PHE 51 - QB ARG+ 78 15.75
Upper HD22 ASN 12 - HB2 ASP- 83 14.25
Upper HB2 GLU- 8 - HA ARG+ 78 6.25
Upper HB3 GLU- 8 - HA ARG+ 78 6.25
Upper HA VAL 73 - QE TYR 77 9.50
Upper HG3 GLU- 36 - HN VAL 43 18.00
Upper HG2 GLU- 36 - HN VAL 43 18.00
Upper QD PHE 51 - HB3 HIS 80 8.75
Upper QE PHE 51 - HB2 HIS 80 8.75
Upper QG2 VAL 4 - HN ALA 24 19.75
Upper QG2 VAL 4 - HA PRO 23 21.50
Upper QG1 VAL 4 - HA PRO 23 21.50
Upper QG2 VAL 4 - QD LYS+ 21 14.00
Upper QD1 ILE 9 - QE TYR 22 3.00
Upper QD1 ILE 9 - QD TYR 22 3.00
Upper QD1 ILE 9 - HN ILE 79 4.50
Upper QG2 THR 11 - HA VAL 39 3.50
Upper QG2 THR 11 - HA HIS 80 9.25
Upper QG2 THR 11 - HN ALA 81 11.75
Upper HB3 ASN 12 - QG1 VAL 82 20.00
Upper QG2 ILE 9 - QG MET 18 9.50
Upper QG2 ILE 9 - QB MET 18 9.50
Upper QD1 ILE 9 - HB2 LYS+ 20 9.00
Upper QG1 VAL 4 - HB2 LYS+ 21 14.00
Upper QG1 VAL 4 - HB3 LYS+ 21 14.00
Upper QG1 VAL 4 - QD LYS+ 21 14.00
Upper QD1 LEU 7 - HB3 TYR 22 16.75
Upper QG1 VAL 4 - HG3 PRO 23 21.50
Upper QG1 VAL 4 - HG2 PRO 23 21.50
Upper QB ALA 24 - HB3 LYS+ 69 11.25
Upper QB ALA 24 - HB2 LEU 68 15.25
Upper HA GLU- 3 - QB ALA 24 13.00
Upper HA VAL 4 - QB ALA 24 19.75
Upper HN TYR 5 - QB ALA 24 14.50
Upper HG2 MET 26 - QD1 LEU 68 16.75
Upper HG2 MET 26 - QD2 LEU 68 16.75
Upper HB2 MET 26 - QD1 LEU 68 16.75
Upper HB3 MET 26 - QD1 LEU 68 16.75
Upper HB3 MET 26 - QD2 LEU 68 16.75
Upper QD1 LEU 28 - HA2 GLY 64 25.75
Upper QD2 LEU 28 - HB2 LEU 61 10.00
Upper QD1 LEU 28 - HA LEU 61 10.00
Upper HB2 GLU- 36 - QG1 VAL 43 18.00
Upper HA GLU- 36 - QG2 THR 41 9.00
Upper HB3 GLU- 36 - QG1 VAL 43 18.00
Upper HG3 GLU- 36 - QG2 VAL 43 18.00
Upper HG2 GLU- 36 - QG1 VAL 43 18.00
Upper QG2 THR 41 - HA ASP- 83 3.50
Upper QG2 THR 41 - HB2 ASP- 83 3.50
Upper HB2 SER 45 - QG2 THR 85 15.00
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 26.50
Upper QG2 THR 41 - HB2 MET 46 6.25
Upper HB2 MET 46 - QG2 VAL 84 26.50
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 20.50
Upper HD2 ARG+ 47 - QG2 VAL 84 20.50
Upper HD2 ARG+ 47 - QG1 VAL 82 16.75
Upper HB3 ARG+ 47 - QG2 VAL 84 20.50
Upper HB3 ARG+ 47 - QG1 VAL 82 16.75
Upper HB2 ARG+ 47 - QG2 VAL 84 20.50
Upper HB2 ARG+ 47 - QG1 VAL 82 16.75
Upper QD1 ILE 48 - QB ALA 81 14.00
Upper HE3 LYS+ 32 - QD1 ILE 48 3.00
Upper HE2 LYS+ 32 - QD1 ILE 48 3.00
Upper HA LYS+ 32 - QD1 ILE 48 3.00
Upper QG2 ILE 48 - HG LEU 61 6.00
Upper QG2 ILE 48 - HA ALA 81 14.00
Upper QD1 ILE 48 - HA ALA 81 14.00
Upper QD1 ILE 48 - HN VAL 82 11.00
Upper QD1 ILE 48 - HN ALA 81 14.00
Upper QG2 ILE 48 - HN LEU 61 6.00
Upper QG2 ILE 48 - HN HIS 80 10.75
Upper HG LEU 50 - QD1 ILE 79 13.75
Upper HE22 GLN 49 - QD1 LEU 57 12.50
Upper HE21 GLN 49 - QD1 LEU 57 12.50
Upper HE22 GLN 49 - QD2 LEU 57 12.50
Upper QE PHE 51 - QD2 LEU 57 25.00
Upper HE21 GLN 49 - QD2 LEU 57 12.50
Upper HG3 GLN 49 - QD2 LEU 57 12.50
Upper HG2 GLN 49 - QD2 LEU 57 12.50
Upper QD1 LEU 28 - HB2 LEU 61 10.00
Upper QD2 LEU 28 - HA2 GLY 64 25.75
Upper QD1 LEU 28 - HA1 GLY 64 25.75
Upper HD22 ASN 29 - QB ALA 65 15.50
Upper HD21 ASN 29 - QB ALA 65 15.50
Upper QD1 LEU 50 - HA1 GLY 72 5.00
Upper QD1 LEU 50 - HA2 GLY 72 5.00
Upper HA LEU 50 - QG2 ILE 79 13.75
Upper HA LEU 50 - QD1 ILE 79 13.75
Upper HD22 ASN 12 - QG1 VAL 82 20.00
Upper HB3 SER 45 - QG1 VAL 84 20.50
Upper HB3 SER 45 - QG2 VAL 84 20.50
Upper HN ARG+ 47 - QG2 VAL 84 20.50
Upper HB3 SER 45 - QG2 THR 85 15.00
Upper HA SER 45 - QG2 VAL 84 20.50
Upper QD2 LEU 28 - HA1 GLY 64 25.75
Upper QD1 LEU 7 - HB2 TYR 22 16.75
Upper HB2 ASP- 63 - QD2 LEU 71 7.50
Upper HB2 ASN 12 - QG1 VAL 82 20.00
Upper HB2 SER 45 - QG2 VAL 84 20.50
Upper HB2 GLU- 36 - QG2 VAL 43 18.00
Upper HB3 ASP- 63 - QD2 LEU 71 7.50
Upper QG2 THR 41 - HB3 ASP- 83 3.50
Upper QD1 LEU 28 - HB3 LEU 61 10.00
Upper QB ALA 24 - HB2 LYS+ 69 11.25
Upper QD2 LEU 28 - HA LEU 61 10.00
Upper QD1 ILE 9 - HB3 LYS+ 20 9.00
Upper QG1 VAL 4 - HN ALA 24 19.75
Upper QG2 THR 10 - HD3 ARG+ 78 3.00
Upper QG2 THR 10 - HD2 ARG+ 78 3.00
Upper QB ALA 24 - HB3 LEU 68 15.25
Upper HN ARG+ 47 - QG1 VAL 84 20.50
Upper HN THR 10 - HN ALA 81 5.50
Upper HN GLN 49 - HN HIS 80 18.50
Upper HA ILE 9 - HN ILE 79 4.50
Upper HN THR 10 - HN ILE 79 5.00
Upper HN ARG+ 47 - HA ASP- 83 18.25
Upper HN ARG+ 47 - HA ALA 81 10.50
Upper HA VAL 4 - HN ALA 24 19.75
Upper HN TYR 5 - HN ALA 24 14.50
Upper HA GLU- 3 - HN ALA 24 13.00
Upper HN ILE 48 - HN LEU 61 6.00
Upper HN LEU 7 - HA LYS+ 21 16.25
Upper HN LEU 7 - HN LYS+ 20 7.25
Upper HN LEU 7 - HA LYS+ 20 7.25
Upper HA GLU- 8 - HN LYS+ 20 7.50
Upper HN ILE 9 - HN LYS+ 20 9.00
Upper HN ASP- 6 - HA ASP- 75 9.50
Upper HN TYR 5 - HA PRO 23 15.25
Upper HA MET 46 - HN VAL 84 26.50
Upper HN ARG+ 47 - HN VAL 84 20.50
Upper HN TYR 5 - HN TYR 22 13.75
Upper HA ASP- 6 - HN TYR 22 13.50
Upper HA LEU 7 - HN TYR 77 9.25
Upper HA THR 10 - HN MET 18 5.00
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 14.50
Upper HN LEU 7 - HN LYS+ 21 16.25
Upper HA SER 27 - HN LYS+ 66 1.50
Upper HN ASP- 52 - HA LEU 57 14.50
Upper HA ASP- 30 - HN LYS+ 34 6.25
Upper HN ASN 29 - HA2 GLY 64 21.75
Upper HN ARG+ 47 - HN VAL 82 16.75
Upper HN MET 26 - HN LEU 68 16.75
Upper HA ALA 24 - HN LEU 68 15.25
Upper HA LEU 28 - HN LYS+ 32 7.50
Upper HN ASN 12 - HA VAL 82 20.00
Upper HN THR 11 - HA HIS 80 9.25
Upper HN ASP- 52 - HN LYS+ 58 13.75
Upper HN ILE 9 - HN MET 18 9.50
Upper HN LEU 28 - HN LYS+ 66 2.75
Upper HN GLU- 8 - HA ARG+ 78 6.25
Upper HN GLU- 8 - HN ILE 79 3.50
Upper HN LEU 7 - HN TYR 22 16.75
Upper HN THR 11 - HN ALA 81 11.75
Upper HN VAL 4 - HN ALA 24 19.75
Upper HN MET 46 - HN VAL 84 26.50
Upper HN SER 45 - HN VAL 84 20.50
Upper HN LEU 50 - HN GLY 59 5.75
Upper HN LEU 50 - HN LYS+ 58 18.50
Upper HN LEU 50 - HN LEU 61 2.00
Upper HA TYR 5 - HN GLY 76 8.25
Upper HA ASP- 6 - HN GLY 76 12.25
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 17.25
Upper HA LEU 35 - HN VAL 39 8.00
Upper HN PHE 51 - HN ARG+ 78 15.75
Upper HN PHE 51 - HA ILE 79 12.00
Upper HN PHE 51 - HA LEU 57 25.00
Upper HA LEU 68 - HN GLY 72 11.50
Upper HN ILE 9 - HA GLU- 19 9.25
Upper HA GLU- 8 - HN MET 18 4.75
Upper HN ILE 9 - HA PRO 17 5.50
Upper QB GLU- 3 - HN GLY 25 6.00
Upper HB THR 11 - HN ALA 81 11.75
Upper QD PHE 51 - HN HIS 80 8.75
Upper HB2 GLN 49 - HN HIS 80 18.50
Upper QE PHE 51 - HN LEU 57 25.00
Upper QD PHE 51 - HN LEU 57 25.00
Upper HN GLN 49 - HD2 HIS 80 18.50
Upper QB GLU- 3 - HN ALA 24 13.00
Upper QE TYR 5 - HN ALA 24 14.50
Upper HN ASP- 6 - QG LYS+ 21 14.50
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 17.25
Upper HB3 LEU 68 - HN VAL 73 8.75
Upper QE TYR 5 - HN VAL 73 6.50
Upper HB2 LEU 68 - HN VAL 73 8.75
Upper QD LYS+ 66 - HN LEU 71 11.00
Upper HB3 PHE 51 - HN ARG+ 78 15.75
Upper HG LEU 50 - HN ARG+ 78 12.00
Upper HN ASP- 52 - HG2 LYS+ 58 13.75
Upper HG3 MET 46 - HN VAL 82 9.00
Upper QE TYR 5 - HN LYS+ 69 8.50
Upper HN ASN 12 - HE1 HIS 80 6.00
Upper HG3 GLU- 36 - HN THR 41 9.00
Upper HD21 ASN 29 - HA1 GLY 64 21.75
Upper HD21 ASN 29 - HA2 GLY 64 21.75
Upper HD22 ASN 29 - HA ALA 65 15.50
Upper HD22 ASN 29 - HA1 GLY 64 21.75
Upper HD22 ASN 29 - HA2 GLY 64 21.75
Upper HD22 ASN 29 - HN GLY 64 21.75
Upper HG LEU 7 - HN GLY 76 8.75
Upper QD TYR 5 - HN GLY 76 8.25
Upper HN THR 11 - HE1 HIS 80 9.25
Upper HN GLY 53 - QD TYR 77 5.00
Upper QD PHE 51 - HN LYS+ 58 22.50
Upper HD22 ASN 12 - HD22 ASN 88 6.50
Upper HD22 ASN 12 - HB3 ASP- 83 14.25
Upper HN LEU 7 - QD TYR 22 16.75
Upper HD21 ASN 12 - HN ASP- 83 14.25
Upper HD22 ASN 12 - HN ASP- 83 14.25
Upper HD21 ASN 12 - HD22 ASN 88 6.50
Upper QD TYR 5 - HN ALA 24 14.50
Upper HD22 ASN 29 - HN ALA 65 15.50
Upper HD21 ASN 29 - HN ALA 65 15.50
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 15.75
Upper HN ASN 12 - HB VAL 82 20.00
Upper HD21 ASN 12 - QG GLU- 89 4.25
Upper HD21 ASN 12 - HB VAL 82 20.00
Upper HD22 ASN 12 - HB VAL 82 20.00
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HG2 GLU- 3 - HN ALA 24 13.00
Upper HB2 TYR 5 - HN TYR 22 13.75
Upper HB3 TYR 5 - HN TYR 22 13.75
Upper HG2 GLU- 36 - HN THR 41 9.00
Upper HN GLN 49 - HB3 HIS 80 18.50
Upper HN PHE 51 - QD TYR 77 13.75
Upper HN PHE 51 - QB TYR 77 13.75
Upper HN SER 67 - HG LEU 71 15.50
Upper HG LEU 7 - HN TYR 77 9.25
Upper HB3 GLN 49 - HN HIS 80 18.50
Upper HG2 MET 46 - HN VAL 82 9.00
Upper HD21 ASN 29 - HN GLY 64 21.75
Upper HG3 GLU- 3 - HN ALA 24 13.00
Upper HN ASP- 52 - HG3 LYS+ 58 13.75
Upper HN PHE 51 - QB ARG+ 78 15.75
Upper HN GLU- 3 - QB ALA 24 13.00
Upper QD1 ILE 9 - HN LYS+ 20 9.00
Upper QD1 LEU 28 - HN ASP- 63 14.50
Upper QD2 LEU 28 - HN ASP- 63 14.50
Upper QG2 THR 41 - HN VAL 84 2.00
Upper QG2 ILE 9 - HN MET 18 9.50
Upper QG2 THR 41 - HN MET 46 6.25
Upper QB ALA 24 - HN LYS+ 69 11.25
Upper QG2 THR 11 - HN VAL 39 3.50
Upper QG2 THR 41 - HN SER 45 5.25
Upper HD21 ASN 12 - QG1 VAL 82 20.00
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 HN LEU 50 - QG2 ILE 79 13.75
Upper HN GLN 49 - QB ALA 81 12.00
Upper HN PHE 51 - QD1 ILE 79 12.00
Upper QG2 THR 10 - HN ALA 81 5.50
Upper QB ALA 13 - HD22 ASN 88 5.00
Upper QE TYR 5 - HA LYS+ 69 8.50
Upper QD TYR 5 - HA LYS+ 69 8.50
Upper QD TYR 5 - HA ALA 24 14.50
Upper QD TYR 5 - HA ARG+ 74 8.75
Upper QD TYR 5 - HB2 LEU 68 12.00
Upper QD TYR 5 - HB3 LEU 68 12.00
Upper QE TYR 5 - HN ASP- 75 10.75
Upper HN GLY 53 - QE TYR 77 5.00
Upper QE TYR 5 - HB VAL 73 6.50
Upper QE TYR 5 - HB3 LEU 68 12.00
Upper QE TYR 22 - HA LYS+ 34 9.50
Upper QE TYR 22 - HD3 LYS+ 34 9.50
Upper QE PHE 51 - HB3 HIS 80 8.75
Upper QE PHE 51 - HB2 LEU 57 25.00
Upper QE PHE 51 - HB3 LEU 57 25.00
Upper QD PHE 51 - HB2 HIS 80 8.75
Upper QE PHE 51 - HA LEU 57 25.00
Upper HA VAL 73 - QD TYR 77 9.50
Upper HG LEU 50 - QD TYR 77 10.75
Upper QD LYS+ 58 - QE TYR 77 6.00
Upper HB2 ASP- 52 - QD TYR 77 11.25
Upper HB3 ASN 12 - HE1 HIS 80 6.00
Upper HB2 GLN 49 - HD2 HIS 80 18.50
Upper HA GLN 49 - HD2 HIS 80 18.50
Upper HB2 ASN 12 - HE1 HIS 80 6.00
Upper HA ASN 12 - HE1 HIS 80 6.00
Upper HA THR 11 - HE1 HIS 80 9.25
Upper HB3 ASP- 52 - QE TYR 77 11.25
Upper HB3 ASP- 52 - QD TYR 77 11.25
Upper QD TYR 5 - HN ASP- 75 10.75
Upper QD TYR 22 - QD2 LEU 31 3.00
Upper QD PHE 51 - QD2 LEU 57 25.00
Upper QE PHE 51 - QD1 LEU 57 25.00
Upper QD PHE 51 - QD1 LEU 57 25.00
Upper QG2 THR 10 - HE1 HIS 80 7.00
Upper QD TYR 22 - QD1 LEU 31 3.00
Upper QE TYR 5 - QB ALA 24 14.50
Upper QD TYR 5 - QB ALA 24 14.50
Upper QG GLU- 3 - HN ALA 24 13.00
Upper QG GLU- 3 - HN GLY 25 6.00
Upper HA VAL 4 - QB PRO 23 21.50
Upper QQG VAL 4 - HA LYS+ 21 14.00
Upper QQG VAL 4 - QB LYS+ 21 14.00
Upper QG2 VAL 4 - HB2 LYS+ 21 14.00
Upper QG2 VAL 4 - HB3 LYS+ 21 14.00
Upper QQG VAL 4 - QG LYS+ 21 14.00
Upper QQG VAL 4 - QD LYS+ 21 14.00
Upper QQG VAL 4 - HN TYR 22 17.25
Upper QQG VAL 4 - HA TYR 22 17.25
Upper QQG VAL 4 - HA PRO 23 21.50
Upper QQG VAL 4 - QB PRO 23 21.50
Upper QQG VAL 4 - QG PRO 23 21.50
Upper QG2 VAL 4 - HG2 PRO 23 21.50
Upper QG2 VAL 4 - HG3 PRO 23 21.50
Upper QQG VAL 4 - QD PRO 23 21.50
Upper QQG VAL 4 - HN ALA 24 19.75
Upper HN TYR 5 - QB TYR 22 13.75
Upper HN TYR 5 - QQD LEU 68 12.00
Upper QD TYR 5 - QB LEU 68 12.00
Upper QD TYR 5 - QQD LEU 68 12.00
Upper QD TYR 5 - QQG VAL 73 6.50
Upper QD TYR 5 - QB ASP- 75 10.75
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 - QD ARG+ 74 8.75
Upper QE TYR 5 - QB ASP- 75 10.75
Upper QB ASP- 6 - HN LYS+ 20 6.25
Upper QB ASP- 6 - HN GLY 76 12.25
Upper QB ASP- 6 - QA GLY 76 12.25
Upper HB2 ASP- 6 - HA1 GLY 76 12.25
Upper HB2 ASP- 6 - HA2 GLY 76 12.25
Upper HN LEU 7 - QB LYS+ 20 7.25
Upper HN LEU 7 - QB LYS+ 21 16.25
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 16.25
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 3.75
Upper QQD LEU 7 - HN GLY 76 8.75
Upper QQD LEU 7 - HN TYR 77 9.25
Upper QQD LEU 7 - QB TYR 77 9.25
Upper QQD LEU 7 - QD TYR 77 9.25
Upper QQD LEU 7 - HN ARG+ 78 5.75
Upper QQD LEU 7 - HA ARG+ 78 5.75
Upper QB GLU- 8 - HA ARG+ 78 6.25
Upper HN ILE 9 - QB PRO 17 5.50
Upper HN ILE 9 - QB LYS+ 20 9.00
Upper QG1 ILE 9 - HN MET 18 9.50
Upper QG1 ILE 9 - HN LYS+ 20 9.00
Upper QG1 ILE 9 - QB LYS+ 20 9.00
Upper QG1 ILE 9 - QG LYS+ 20 9.00
Upper QD1 ILE 9 - QB LYS+ 20 9.00
Upper HN THR 10 - QB HIS 80 7.00
Upper QG2 THR 10 - QD ARG+ 78 3.00
Upper HN THR 11 - QB PRO 17 0.25
Upper HB THR 11 - QQG VAL 39 3.50
Upper QG2 THR 11 - QQG VAL 39 3.50
Upper HN ASN 12 - QQG VAL 82 20.00
Upper QB ASN 12 - QQG VAL 82 20.00
Upper HB2 ASN 12 - QG2 VAL 82 20.00
Upper HB3 ASN 12 - QG2 VAL 82 20.00
Upper QD2 ASN 12 - QQG VAL 39 2.00
Upper QD2 ASN 12 - HA VAL 82 20.00
Upper QD2 ASN 12 - QQG VAL 82 20.00
Upper HD21 ASN 12 - QG2 VAL 82 20.00
Upper HD22 ASN 12 - QG2 VAL 82 20.00
Upper QD2 ASN 12 - QB ASP- 83 14.25
Upper HD21 ASN 12 - HB2 ASP- 83 14.25
Upper HD21 ASN 12 - HB3 ASP- 83 14.25
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 9.75
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 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 15.25
Upper HN ALA 24 - QQD LEU 68 15.25
Upper HA ALA 24 - QB LEU 68 15.25
Upper HA ALA 24 - QQD LEU 68 15.25
Upper HA ALA 24 - QB LYS+ 69 11.25
Upper QB ALA 24 - QB LEU 68 15.25
Upper QB ALA 24 - QB LYS+ 69 11.25
Upper HN GLY 25 - QB LEU 68 19.00
Upper HN GLY 25 - QQD LEU 68 19.00
Upper QA GLY 25 - HA SER 67 12.50
Upper QA GLY 25 - QB SER 67 12.50
Upper QA GLY 25 - HN LEU 68 19.00
Upper QA GLY 25 - HN LYS+ 69 10.50
Upper HN MET 26 - QB LEU 68 16.75
Upper HN MET 26 - QQD LEU 68 16.75
Upper QB MET 26 - HG LEU 68 16.75
Upper QB MET 26 - QQD LEU 68 16.75
Upper HB2 MET 26 - QD2 LEU 68 16.75
Upper QG MET 26 - HN LEU 31 3.25
Upper QG MET 26 - QQD LEU 68 16.75
Upper HG3 MET 26 - QD1 LEU 68 16.75
Upper HG3 MET 26 - QD2 LEU 68 16.75
Upper HN SER 27 - QQD LEU 68 7.00
Upper HA SER 27 - QA GLY 64 15.25
Upper QB SER 27 - QA GLY 64 15.25
Upper HB3 SER 27 - HA1 GLY 64 15.25
Upper HB3 SER 27 - HA2 GLY 64 15.25
Upper QB SER 27 - HA ALA 65 9.00
Upper QB SER 27 - QB ALA 65 9.00
Upper HN LEU 28 - QA GLY 64 25.75
Upper QB LEU 28 - QA GLY 64 25.75
Upper HG LEU 28 - QA GLY 64 25.75
Upper HG LEU 28 - QQD LEU 71 3.00
Upper QQD LEU 28 - HN LYS+ 32 7.50
Upper QQD LEU 28 - HN LEU 61 10.00
Upper QQD LEU 28 - HA LEU 61 10.00
Upper QQD LEU 28 - QB LEU 61 10.00
Upper QD2 LEU 28 - HB3 LEU 61 10.00
Upper QQD LEU 28 - HN THR 62 7.50
Upper QQD LEU 28 - HA THR 62 7.50
Upper QQD LEU 28 - HN ASP- 63 14.50
Upper QQD LEU 28 - HN GLY 64 25.75
Upper QQD LEU 28 - QA GLY 64 25.75
Upper QQD LEU 28 - QB LEU 71 3.00
Upper QQD LEU 28 - QQD LEU 71 3.00
Upper HN ASN 29 - QA GLY 64 21.75
Upper HA ASN 29 - QE LYS+ 33 5.25
Upper QD2 ASN 29 - QA GLY 64 21.75
Upper QD2 ASN 29 - HA ALA 65 15.50
Upper HA LEU 31 - QQD LEU 35 8.25
Upper QQD LEU 31 - HN LEU 35 8.25
Upper QQD LEU 31 - HG LEU 35 8.25
Upper QE LYS+ 32 - HN MET 46 5.00
Upper QE LYS+ 32 - QB MET 46 5.00
Upper HE2 LYS+ 32 - HB2 MET 46 5.00
Upper QE LYS+ 32 - HN ILE 48 3.00
Upper HN LYS+ 33 - QQG VAL 43 2.00
Upper HA LYS+ 33 - QQG VAL 43 2.00
Upper QG LYS+ 33 - QQG VAL 43 2.00
Upper HN LEU 35 - QQG VAL 39 8.00
Upper HN LEU 35 - QQG VAL 43 9.25
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 18.00
Upper QB GLU- 36 - HA THR 42 16.25
Upper QB GLU- 36 - HN VAL 43 18.00
Upper QB GLU- 36 - QQG VAL 43 18.00
Upper HB3 GLU- 36 - QG2 VAL 43 18.00
Upper QG GLU- 36 - HN GLY 40 7.00
Upper QG GLU- 36 - QG2 THR 41 9.00
Upper QG GLU- 36 - HN THR 42 16.25
Upper QG GLU- 36 - HA THR 42 16.25
Upper QG GLU- 36 - HN VAL 43 18.00
Upper QG GLU- 36 - QQG VAL 43 18.00
Upper HG2 GLU- 36 - QG2 VAL 43 18.00
Upper HG3 GLU- 36 - QG1 VAL 43 18.00
Upper QQG VAL 39 - HN VAL 82 3.00
Upper QQG VAL 39 - HA VAL 82 3.00
Upper QQG VAL 39 - HB VAL 82 3.00
Upper QQG VAL 39 - HN ASP- 83 2.50
Upper QQG VAL 39 - QB ASP- 83 2.50
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 HB2 SER 45 - QG1 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 26.50
Upper HA MET 46 - QQG VAL 84 26.50
Upper QB MET 46 - HN VAL 84 26.50
Upper QB MET 46 - QQG VAL 84 26.50
Upper HB2 MET 46 - QG1 VAL 84 26.50
Upper HB3 MET 46 - QG1 VAL 84 26.50
Upper QG MET 46 - QQG VAL 82 9.00
Upper QG MET 46 - HN VAL 84 26.50
Upper QG MET 46 - QQG VAL 84 26.50
Upper HN ARG+ 47 - QQG VAL 82 16.75
Upper HN ARG+ 47 - QQG VAL 84 20.50
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 20.50
Upper HB2 ARG+ 47 - QG1 VAL 84 20.50
Upper HB3 ARG+ 47 - QG1 VAL 84 20.50
Upper QG ARG+ 47 - QQG VAL 84 20.50
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 20.50
Upper HD2 ARG+ 47 - QG1 VAL 84 20.50
Upper HD3 ARG+ 47 - QG1 VAL 84 20.50
Upper HB ILE 48 - QB LEU 61 6.00
Upper QG2 ILE 48 - QB LEU 61 6.00
Upper HA GLN 49 - QQD LEU 57 12.50
Upper QB GLN 49 - QB HIS 80 18.50
Upper QB GLN 49 - HD2 HIS 80 18.50
Upper QG GLN 49 - QQD LEU 57 12.50
Upper HG2 GLN 49 - QD1 LEU 57 12.50
Upper HG3 GLN 49 - QD1 LEU 57 12.50
Upper QE2 GLN 49 - QQD LEU 57 12.50
Upper HN LEU 50 - QQD LEU 57 20.00
Upper HN LEU 50 - QB LYS+ 58 18.50
Upper HN LEU 50 - QQD LEU 61 2.00
Upper QB LEU 50 - QB LYS+ 58 18.50
Upper HB2 LEU 50 - HB2 LYS+ 58 18.50
Upper HB3 LEU 50 - HB2 LYS+ 58 18.50
Upper QB LEU 50 - QQD LEU 61 2.00
Upper QB LEU 50 - QD TYR 77 10.75
Upper HG LEU 50 - QQG VAL 73 3.50
Upper QQD LEU 50 - QB LYS+ 58 18.50
Upper QQD LEU 50 - QA GLY 72 5.00
Upper QD2 LEU 50 - HA1 GLY 72 5.00
Upper QD2 LEU 50 - HA2 GLY 72 5.00
Upper QQD LEU 50 - QD TYR 77 10.75
Upper QQD LEU 50 - QE TYR 77 10.75
Upper HN PHE 51 - QB LYS+ 58 22.50
Upper HA PHE 51 - QQD LEU 57 25.00
Upper HA PHE 51 - QG LYS+ 58 22.50
Upper QB PHE 51 - HN GLN 56 9.25
Upper QB PHE 51 - HN ARG+ 78 15.75
Upper QB PHE 51 - QB ARG+ 78 15.75
Upper QD PHE 51 - QB LEU 57 25.00
Upper QD PHE 51 - QQD LEU 57 25.00
Upper QD PHE 51 - QB LYS+ 58 22.50
Upper QD PHE 51 - QB HIS 80 8.75
Upper QE PHE 51 - QB LEU 57 25.00
Upper QE PHE 51 - QQD LEU 57 25.00
Upper QE PHE 51 - QB HIS 80 8.75
Upper HN ASP- 52 - QQD LEU 57 14.50
Upper HN ASP- 52 - QG LYS+ 58 13.75
Upper QB ASP- 52 - QG LYS+ 58 13.75
Upper QB ASP- 52 - QE TYR 77 11.25
Upper QB LYS+ 58 - QD TYR 77 6.00
Upper QB LYS+ 58 - QE TYR 77 6.00
Upper HN THR 62 - QQD LEU 71 4.00
Upper QB ASP- 63 - HG LEU 71 7.50
Upper QB ASP- 63 - QQD LEU 71 7.50
Upper HB2 ASP- 63 - QD1 LEU 71 7.50
Upper HB3 ASP- 63 - QD1 LEU 71 7.50
Upper HN LYS+ 66 - QQD LEU 71 11.00
Upper QB LYS+ 66 - HG LEU 71 11.00
Upper QB LYS+ 66 - QQD LEU 71 11.00
Upper QG LYS+ 66 - HN ASP- 70 8.50
Upper QG LYS+ 66 - HG LEU 71 11.00
Upper QG LYS+ 66 - QQD LEU 71 11.00
Upper QD LYS+ 66 - QQD LEU 71 11.00
Upper HN SER 67 - QQD LEU 71 15.50
Upper HA SER 67 - QQD LEU 71 15.50
Upper QB LEU 68 - HN GLY 72 11.50
Upper QB LEU 68 - HB VAL 73 8.75
Upper QB LEU 68 - QQG VAL 73 8.75
Upper QQG VAL 73 - QB TYR 77 9.50
Upper QQG VAL 73 - QD TYR 77 9.50
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, 1789 upper limits, 1789 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 384 470 317 618
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 40 s, f = 7.38930.
Structure annealed in 40 s, f = 6.25652.
Structure annealed in 40 s, f = 3.57608.
Structure annealed in 40 s, f = 4.62903.
Structure annealed in 40 s, f = 3.91299.
Structure annealed in 40 s, f = 5.03954.
Structure annealed in 40 s, f = 5.85150.
Structure annealed in 40 s, f = 3.85866.
Structure annealed in 40 s, f = 4.83736.
Structure annealed in 40 s, f = 2.46350.
Structure annealed in 39 s, f = 5.18447.
Structure annealed in 39 s, f = 2.62155.
Structure annealed in 40 s, f = 2.74074.
Structure annealed in 40 s, f = 3.85683.
Structure annealed in 40 s, f = 4.51997.
Structure annealed in 40 s, f = 3.65852.
Structure annealed in 40 s, f = 5.02077.
Structure annealed in 39 s, f = 4.53586.
Structure annealed in 40 s, f = 3.49219.
Structure annealed in 40 s, f = 3.63734.
Structure annealed in 40 s, f = 4.17642.
Structure annealed in 40 s, f = 5.26776.
Structure annealed in 40 s, f = 7.85244.
Structure annealed in 40 s, f = 3.04384.
Structure annealed in 39 s, f = 4.50853.
Structure annealed in 40 s, f = 3.80875.
Structure annealed in 40 s, f = 8.64546.
Structure annealed in 41 s, f = 6.49908.
Structure annealed in 39 s, f = 3.19669.
Structure annealed in 40 s, f = 3.40307.
Structure annealed in 40 s, f = 3.76812.
Structure annealed in 40 s, f = 3.49078.
Structure annealed in 40 s, f = 3.70281.
Structure annealed in 39 s, f = 4.65732.
Structure annealed in 40 s, f = 6.28599.
Structure annealed in 40 s, f = 6.32740.
Structure annealed in 41 s, f = 3.79866.
Structure annealed in 40 s, f = 4.73620.
Structure annealed in 39 s, f = 3.57921.
Structure annealed in 40 s, f = 6.72578.
Structure annealed in 40 s, f = 3.20283.
Structure annealed in 40 s, f = 4.69019.
Structure annealed in 40 s, f = 3.19511.
Structure annealed in 40 s, f = 4.87531.
Structure annealed in 40 s, f = 9.06924.
Structure annealed in 40 s, f = 11.6466.
Structure annealed in 40 s, f = 4.63176.
Structure annealed in 40 s, f = 3.55849.
Structure annealed in 40 s, f = 2.99078.
Structure annealed in 40 s, f = 7.59839.
Structure annealed in 40 s, f = 3.93399.
Structure annealed in 40 s, f = 4.24603.
Structure annealed in 39 s, f = 4.50807.
Structure annealed in 40 s, f = 3.48909.
Structure annealed in 41 s, f = 3.93486.
Structure annealed in 41 s, f = 2.87595.
Structure annealed in 40 s, f = 3.13956.
Structure annealed in 39 s, f = 3.34637.
Structure annealed in 40 s, f = 3.78022.
Structure annealed in 40 s, f = 3.03972.
Structure annealed in 40 s, f = 4.51320.
Structure annealed in 40 s, f = 5.26635.
Structure annealed in 40 s, f = 5.05205.
Structure annealed in 40 s, f = 3.38294.
Structure annealed in 40 s, f = 4.83758.
Structure annealed in 41 s, f = 5.92289.
Structure annealed in 40 s, f = 4.65905.
Structure annealed in 39 s, f = 3.80387.
Structure annealed in 41 s, f = 3.37860.
Structure annealed in 41 s, f = 4.40955.
Structure annealed in 40 s, f = 3.42864.
Structure annealed in 40 s, f = 4.41418.
Structure annealed in 40 s, f = 2.71671.
Structure annealed in 40 s, f = 3.07223.
Structure annealed in 40 s, f = 18.6476.
Structure annealed in 39 s, f = 4.44729.
Structure annealed in 39 s, f = 6.94808.
Structure annealed in 40 s, f = 7.77879.
Structure annealed in 40 s, f = 5.09636.
Structure annealed in 39 s, f = 3.49549.
Structure annealed in 39 s, f = 5.53648.
Structure annealed in 41 s, f = 2.90133.
Structure annealed in 40 s, f = 3.14641.
Structure annealed in 39 s, f = 3.91984.
Structure annealed in 40 s, f = 4.58573.
Structure annealed in 40 s, f = 3.52149.
Structure annealed in 40 s, f = 13.3018.
Structure annealed in 40 s, f = 3.90775.
Structure annealed in 40 s, f = 3.14014.
Structure annealed in 40 s, f = 5.22868.
Structure annealed in 40 s, f = 3.35380.
Structure annealed in 39 s, f = 4.44577.
Structure annealed in 39 s, f = 4.94228.
Structure annealed in 40 s, f = 8.28227.
Structure annealed in 40 s, f = 3.84351.
Structure annealed in 39 s, f = 4.45696.
Structure annealed in 40 s, f = 3.31850.
Structure annealed in 40 s, f = 3.59352.
Structure annealed in 40 s, f = 3.52305.
Structure annealed in 40 s, f = 4.65022.
100 structures finished in 1989 s (19 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 2.46 8 9.6 0.80 0 3.2 0.17 0 30.2 2.20
2 2.62 9 11.0 0.83 0 3.2 0.17 0 38.4 4.17
3 2.72 10 10.6 0.79 0 3.7 0.20 0 22.3 2.82
4 2.74 8 10.8 0.81 0 3.0 0.18 0 27.4 2.07
5 2.88 10 11.3 0.79 0 3.6 0.18 0 26.5 2.07
6 2.90 11 11.5 0.77 0 3.6 0.17 0 33.6 2.49
7 2.99 12 11.6 0.79 0 3.5 0.17 0 27.4 2.84
8 3.04 14 12.3 0.83 0 4.3 0.17 0 25.0 3.46
9 3.04 12 11.6 0.78 0 3.6 0.17 0 32.9 3.17
10 3.07 18 12.4 0.83 0 3.9 0.17 0 28.5 3.46
11 3.14 15 12.6 0.79 0 3.9 0.17 0 35.3 3.30
12 3.14 10 12.6 0.81 0 4.2 0.17 1 39.2 5.10
13 3.15 10 12.2 0.76 0 4.0 0.20 0 36.8 3.53
14 3.20 13 11.9 0.80 1 4.5 0.23 0 30.3 3.31
15 3.20 12 12.4 0.81 0 5.1 0.17 0 38.6 3.74
16 3.20 12 12.1 0.81 0 4.3 0.17 0 27.6 4.13
17 3.32 12 12.9 0.82 0 4.0 0.19 0 28.5 2.64
18 3.35 10 10.8 0.78 3 4.6 0.27 0 22.8 2.73
19 3.35 12 12.0 0.75 0 4.4 0.19 0 42.4 4.96
20 3.38 14 13.2 0.82 0 4.8 0.19 0 36.4 3.89
Ave 3.04 12 11.8 0.80 0 4.0 0.18 0 31.5 3.30
+/- 0.25 2 0.9 0.02 1 0.6 0.02 0 5.7 0.84
Min 2.46 8 9.6 0.75 0 3.0 0.17 0 22.3 2.07
Max 3.38 18 13.2 0.83 3 5.1 0.27 1 42.4 5.10
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 65 12 0 0
2 65 12 0 0
3 63 12 2 0
4 65 11 1 0
5 64 12 1 0
6 63 11 3 0
7 63 12 2 0
8 61 13 3 0
9 62 13 2 0
10 62 14 1 0
11 62 15 0 0
12 63 12 2 0
13 63 13 1 0
14 61 13 3 0
15 65 9 3 0
16 61 15 1 0
17 63 12 2 0
18 62 14 1 0
19 61 15 1 0
20 63 13 1 0
all 82% 16% 2% 0%
Postscript file "ramachandran.ps" written.
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