___________________________________________________________________
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.
*** WARNING: Assignment of peak 3154 not found in chemical shift list.
Peak list "c13no.peaks" read, 2804 peaks, 2420 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 5.018 0.037 6
HB3 TYR 22 2.265 2.261 0.043 14
HB3 PRO 23 1.939 1.937 0.408 7
HB3 SER 27 3.909 3.909 0.050 10
HB3 ASP- 30 2.507 2.502 0.431 10
HN LYS+ 33 7.672 7.681 0.032 9
QG1 VAL 43 1.002 1.002 0.033 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
12 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
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
3172 1 0.431 HB3 ASP- 30
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, 1669 peaks, 1151 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 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
7 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
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
12 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, 235 peaks, 162 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 TYR 5 2.589 2.617 0.032 2
QG2 THR 10 1.016 1.066 0.050 1
HN ASN 12 8.499 8.469 0.030 1
HD3 PRO 23 3.921 3.951 0.030 1
QB ALA 24 0.624 0.643 0.039 2
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
9 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
99 1 0.032 HB3 TYR 5
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
264 1 -0.030 HN ASN 12
265 1 0.039 QB ALA 24
9 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.
*** WARNING: Assignment of peak 3154 not found in chemical shift list.
Peak list "./c13no.peaks" read, 2420 peaks, 2420 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2420 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 14
HB3 PRO 23 1.939 1.937 0.408 7
HB3 SER 27 3.909 3.909 0.050 10
HB3 ASP- 30 2.507 2.502 0.431 10
HN LYS+ 33 7.672 7.681 0.032 9
QG1 VAL 43 1.002 1.002 0.033 16
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
12 shifts with spread larger than tolerance.
- celeg: caliba bb=6.0E+06 dmax=5.5
Calibration class: backbone
734 of 2420 peaks, 734 of 2420 assignments selected.
Calibration function: 6.00E+06 * 1/d**6
645 upper limits added, 0 at lower, 0 at upper limit, average 3.64 A.
Calibration class: side-chain
981 of 2420 peaks, 981 of 2420 assignments selected.
981 of 2420 peaks, 981 of 2420 assignments selected.
Calibration function: 1.04E+06 * 1/d**4
774 upper limits added, 31 at lower, 223 at upper limit, average 4.83 A.
Calibration class: methyl
705 of 2420 peaks, 705 of 2420 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
656 upper limits added, 8 at lower, 81 at upper limit, average 5.25 A.
- celeg: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 2075 upper limits, 2075 assignments.
- celeg: distance delete
2075 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, 1151 peaks, 1151 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1151 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 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
7 shifts with spread larger than tolerance.
- celeg: caliba bb=1.2E+07 dmax=5.5
Calibration class: backbone
691 of 1151 peaks, 691 of 1151 assignments selected.
Calibration function: 1.20E+07 * 1/d**6
606 upper limits added, 0 at lower, 2 at upper limit, average 3.68 A.
Calibration class: side-chain
293 of 1151 peaks, 293 of 1151 assignments selected.
293 of 1151 peaks, 293 of 1151 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 1151 peaks, 167 of 1151 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
167 upper limits added, 0 at lower, 55 at upper limit, average 5.79 A.
- celeg: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1054 upper limits, 1054 assignments.
- celeg: distance delete
1054 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 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
7 shifts with spread larger than tolerance.
- celeg: read peaks ./c13noar.peaks assigned integrated
*** WARNING: Assignment of peak 4 not found in chemical shift list.
*** WARNING: Assignment of peak 9 not found in chemical shift list.
*** WARNING: Assignment of peak 11 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 20 not found in chemical shift list.
*** WARNING: Assignment of peak 31 not found in chemical shift list.
*** WARNING: Assignment of peak 34 not found in chemical shift list.
*** WARNING: Assignment of peak 40 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 4 not found in chemical shift list.
*** WARNING: Assignment of peak 9 not found in chemical shift list.
*** WARNING: Assignment of peak 11 not found in chemical shift list.
*** WARNING: Assignment of peak 18 not found in chemical shift list.
*** WARNING: Assignment of peak 20 not found in chemical shift list.
*** WARNING: Assignment of peak 31 not found in chemical shift list.
*** WARNING: Assignment of peak 34 not found in chemical shift list.
*** WARNING: Assignment of peak 40 not found in chemical shift list.
*** WARNING: Assignment of peak 41 not found in chemical shift list.
*** WARNING: Assignment of peak 42 not found in chemical shift list.
*** WARNING: Assignment of peak 43 not found in chemical shift list.
*** WARNING: Assignment of peak 44 not found in chemical shift list.
*** WARNING: Assignment of peak 90 not found in chemical shift list.
*** WARNING: Assignment of peak 91 not found in chemical shift list.
*** WARNING: Assignment of peak 92 not found in chemical shift list.
*** WARNING: Assignment of peak 93 not found in chemical shift list.
*** WARNING: Assignment of peak 94 not found in chemical shift list.
*** WARNING: Assignment of peak 95 not found in chemical shift list.
*** WARNING: Assignment of peak 213 not found in chemical shift list.
*** WARNING: Assignment of peak 214 not found in chemical shift list.
*** WARNING: Assignment of peak 215 not found in chemical shift list.
*** WARNING: Assignment of peak 216 not found in chemical shift list.
*** WARNING: Assignment of peak 217 not found in chemical shift list.
*** WARNING: Assignment of peak 219 not found in chemical shift list.
*** WARNING: Assignment of peak 220 not found in chemical shift list.
*** WARNING: Assignment of peak 221 not found in chemical shift list.
*** WARNING: Assignment of peak 222 not found in chemical shift list.
*** WARNING: Assignment of peak 226 not found in chemical shift list.
*** WARNING: Assignment of peak 227 not found in chemical shift list.
*** WARNING: Assignment of peak 229 not found in chemical shift list.
*** WARNING: Assignment of peak 230 not found in chemical shift list.
*** WARNING: Assignment of peak 231 not found in chemical shift list.
*** WARNING: Assignment of peak 233 not found in chemical shift list.
*** WARNING: Assignment of peak 234 not found in chemical shift list.
*** WARNING: Assignment of peak 235 not found in chemical shift list.
*** WARNING: Assignment of peak 236 not found in chemical shift list.
*** WARNING: Assignment of peak 237 not found in chemical shift list.
*** 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, 162 peaks, 162 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 162 peaks set.
- celeg: caliba bb=4.0E+06 dmax=5.5
Calibration class: backbone
1 of 162 peaks, 1 of 162 assignments selected.
Calibration function: 4.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
141 of 162 peaks, 141 of 162 assignments selected.
141 of 162 peaks, 141 of 162 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
129 upper limits added, 0 at lower, 35 at upper limit, average 6.81 A.
Calibration class: methyl
20 of 162 peaks, 20 of 162 assignments selected.
Calibration function: 2.31E+05 * 1/d**4
20 upper limits added, 0 at lower, 5 at upper limit, average 7.36 A.
- celeg: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 149 upper limits, 149 assignments.
- celeg: distance delete
149 distance constraints deleted.
- celeg: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2075 upper limits, 2075 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1054 upper limits, 1054 assignments.
- celeg: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 149 upper limits, 149 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: 1776
- celeg: distance check
Distance constraint Score
Upper HA PHE 51 - HA LEU 57 23.25
Upper HA VAL 4 - HA PRO 23 21.50
Upper HA VAL 4 - HN ALA 24 19.75
Upper HA THR 11 - HN ALA 81 11.50
Upper HA ASP- 6 - HA LYS+ 21 12.75
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 20.50
Upper HA SER 27 - HA2 GLY 64 16.25
Upper HA SER 27 - HA1 GLY 64 16.25
Upper HN ASN 29 - HA1 GLY 64 21.75
Upper HN ASN 29 - HA2 GLY 64 21.75
Upper HA TYR 5 - HA ASP- 75 9.75
Upper HN THR 10 - HA HIS+ 80 7.00
Upper HA ILE 48 - HA ALA 81 14.00
Upper HN ARG+ 47 - HA ALA 81 10.50
Upper HA ASP- 52 - HA TYR 77 11.25
Upper HA VAL 73 - QB TYR 77 9.50
Upper HB2 LEU 68 - HB VAL 73 8.50
Upper HG LEU 68 - HB VAL 73 8.50
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 HA ALA 24 - HB2 LEU 68 15.25
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 HA1 GLY 25 - HB2 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 12.75
Upper HA ASP- 6 - HB3 LYS+ 21 12.75
Upper HA ASP- 6 - QG LYS+ 21 12.75
Upper HA ASP- 6 - QD LYS+ 21 12.75
Upper HN LEU 7 - QG LYS+ 21 12.75
Upper QD 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 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 21.75
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 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 HG2 MET 46 - HN VAL 82 9.00
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 HG LEU 50 - HA TYR 77 9.75
Upper HE3 LYS+ 58 - QE TYR 77 6.00
Upper HE2 LYS+ 58 - QE TYR 77 6.00
Upper HA PHE 51 - HG3 LYS+ 58 20.50
Upper HG3 LYS+ 58 - QE TYR 77 6.00
Upper HN ASP- 52 - HG3 LYS+ 58 13.00
Upper HA PHE 51 - HG2 LYS+ 58 20.50
Upper HG2 LYS+ 58 - QE TYR 77 6.00
Upper HN ASP- 52 - HG2 LYS+ 58 13.00
Upper HN ILE 48 - HG3 GLU- 60 4.00
Upper QB ASN 29 - HA2 GLY 64 21.75
Upper HB2 LEU 28 - HA2 GLY 64 26.25
Upper HB2 SER 27 - HA2 GLY 64 16.25
Upper HB2 SER 27 - HA1 GLY 64 16.25
Upper HD22 ASN 29 - HA1 GLY 64 21.75
Upper HD21 ASN 29 - HA ALA 65 15.75
Upper HN LYS+ 66 - HG LEU 71 11.00
Upper HA SER 67 - HG LEU 71 14.75
Upper HG LEU 50 - HA VAL 73 4.50
Upper QE TYR 5 - HB VAL 73 6.50
Upper HB3 LEU 68 - HB VAL 73 8.50
Upper QE TYR 5 - HA ARG+ 74 8.25
Upper QD TYR 5 - HA ARG+ 74 8.25
Upper QD TYR 5 - HA ASP- 75 9.75
Upper HB3 ASP- 6 - HA1 GLY 76 11.75
Upper HB3 ASP- 6 - HA2 GLY 76 11.75
Upper HG LEU 50 - QB TYR 77 9.75
Upper QD PHE 51 - HB2 HIS+ 80 8.75
Upper HN 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 18.00
Upper HB3 LEU 50 - HB3 LYS+ 58 18.00
Upper QE TYR 5 - HA LYS+ 69 8.50
Upper HA ASP- 52 - QD TYR 77 11.25
Upper HB3 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 HB2 LEU 50 - QD TYR 77 9.75
Upper HN LEU 28 - HG LEU 71 3.00
Upper HB2 GLN 49 - HB3 HIS+ 80 18.50
Upper HB3 GLN 49 - HB3 HIS+ 80 18.50
Upper HB3 GLU- 36 - HA THR 42 16.25
Upper HB3 PHE 51 - QB ARG+ 78 15.50
Upper HB2 PHE 51 - QB ARG+ 78 15.50
Upper HD22 ASN 12 - HB2 ASP- 83 14.75
Upper HB2 GLU- 8 - HA ARG+ 78 5.00
Upper HB3 GLU- 8 - HA ARG+ 78 5.00
Upper HG2 GLU- 36 - HN VAL 43 18.00
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 4.25
Upper QD1 ILE 9 - HN LYS+ 20 9.00
Upper QG2 THR 11 - HA VAL 39 3.00
Upper QG2 THR 11 - HA HIS+ 80 9.25
Upper QG2 THR 11 - HN ALA 81 11.50
Upper HB2 ASN 12 - QG1 VAL 82 19.50
Upper HB3 ASN 12 - QG1 VAL 82 19.50
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 HB2 TYR 22 - QD1 LEU 68 4.00
Upper HB3 TYR 22 - QD1 LEU 68 4.00
Upper QG1 VAL 4 - HG3 PRO 23 21.50
Upper QG1 VAL 4 - HG2 PRO 23 21.50
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 QE TYR 5 - QB ALA 24 14.50
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 26.25
Upper QD2 LEU 28 - HB2 LEU 61 9.00
Upper QD1 LEU 28 - HA LEU 61 9.00
Upper QD1 LEU 28 - HA1 GLY 64 26.25
Upper QD TYR 22 - QD2 LEU 31 7.00
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 1.50
Upper QG2 THR 41 - HN VAL 84 1.00
Upper HB3 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 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 QE PHE 51 - QD1 LEU 57 23.25
Upper HE21 GLN 49 - QD1 LEU 57 17.25
Upper QE PHE 51 - QD2 LEU 57 23.25
Upper HG3 GLN 49 - QD2 LEU 57 17.25
Upper QD1 LEU 28 - HB2 LEU 61 9.00
Upper QD2 LEU 28 - HA2 GLY 64 26.25
Upper QD2 LEU 28 - HA1 GLY 64 26.25
Upper HB3 SER 27 - QB ALA 65 10.75
Upper HB3 ASP- 63 - QD2 LEU 71 7.50
Upper QD1 LEU 50 - HA1 GLY 72 5.50
Upper QD1 LEU 50 - HA2 GLY 72 5.50
Upper HA LEU 50 - QG2 ILE 79 13.75
Upper HD22 ASN 12 - QG1 VAL 82 19.50
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 HB2 SER 27 - QB ALA 65 10.75
Upper HA SER 45 - QG2 VAL 84 20.50
Upper HN LEU 50 - QG2 ILE 79 13.75
Upper HB2 ASP- 63 - QD2 LEU 71 7.50
Upper HB2 GLU- 36 - QG1 VAL 43 18.00
Upper HB2 SER 45 - QG2 VAL 84 20.50
Upper HB2 SER 45 - QG2 THR 85 15.00
Upper HB2 GLU- 36 - QG2 VAL 43 18.00
Upper QD1 LEU 28 - HB3 LEU 61 9.00
Upper QB ALA 24 - HB3 LYS+ 69 11.25
Upper QB ALA 24 - HB2 LYS+ 69 11.25
Upper QD2 LEU 28 - HA LEU 61 9.00
Upper QD1 ILE 9 - HB3 LYS+ 20 9.00
Upper QG1 VAL 4 - HN ALA 24 19.75
Upper QG2 THR 10 - HD3 ARG+ 78 3.00
Upper QG2 THR 10 - HD2 ARG+ 78 3.00
Upper QD TYR 22 - QD1 LEU 31 7.00
Upper QB ALA 24 - HB3 LEU 68 15.25
Upper HN ARG+ 47 - QG1 VAL 84 20.50
Upper HA LEU 50 - QD1 ILE 79 13.75
Upper HB2 TYR 22 - QD1 LEU 31 7.00
Upper HB2 TYR 22 - QD2 LEU 31 7.00
Upper HB3 TYR 22 - QD1 LEU 31 7.00
Upper HB3 TYR 22 - QD2 LEU 31 7.00
Upper HG2 GLN 49 - QD2 LEU 57 17.25
Upper HB2 GLN 49 - QD2 LEU 57 17.25
Upper HB3 GLN 49 - QD2 LEU 57 17.25
Upper HB3 ARG+ 47 - QG1 VAL 82 16.75
Upper HN GLN 49 - HN HIS+ 80 18.50
Upper HA ILE 9 - HN ILE 79 4.25
Upper HN ARG+ 47 - HA ASP- 83 18.25
Upper HN GLN 49 - HA ALA 81 12.00
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 12.75
Upper HN LEU 7 - HN LYS+ 20 6.25
Upper HA GLU- 8 - HN LYS+ 20 7.00
Upper HN ILE 9 - HN LYS+ 20 9.00
Upper HN ASP- 6 - HA ASP- 75 9.00
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 MET 26 - HN LEU 68 16.75
Upper HN TYR 5 - HN TYR 22 13.75
Upper HA ASP- 6 - HN TYR 22 10.50
Upper HA LEU 7 - HN TYR 77 8.00
Upper HN ILE 9 - HN MET 18 9.50
Upper HA THR 10 - HN MET 18 4.75
Upper HA LYS+ 69 - HN VAL 73 5.50
Upper HA LEU 68 - HN VAL 73 8.50
Upper HA ASP- 6 - HN LYS+ 21 12.75
Upper HN LEU 7 - HN LYS+ 21 12.75
Upper HN PHE 51 - HN ARG+ 78 15.50
Upper HN THR 10 - HN ALA 81 5.50
Upper HN THR 10 - HN ILE 79 5.00
Upper HN ASP- 52 - HA LEU 57 13.75
Upper HA ASP- 30 - HN LYS+ 34 6.25
Upper HN ARG+ 47 - HN VAL 82 16.75
Upper HA ALA 24 - HN LEU 68 15.25
Upper HA LEU 28 - HN LYS+ 32 8.00
Upper HA TYR 5 - HN ASP- 75 9.75
Upper HN ASN 12 - HA VAL 82 19.50
Upper HA LEU 7 - HN GLY 76 8.25
Upper HN THR 11 - HA HIS+ 80 9.25
Upper HN ASP- 52 - HN LYS+ 58 13.00
Upper HN LEU 28 - HN LYS+ 66 3.75
Upper HN GLU- 8 - HA ARG+ 78 5.00
Upper HN GLU- 8 - HN ILE 79 3.00
Upper HN LEU 50 - HN GLY 59 5.00
Upper HN LEU 7 - HN TYR 22 10.75
Upper HN TYR 5 - HN ALA 24 14.50
Upper HN THR 11 - HN ALA 81 11.50
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 LEU 61 2.00
Upper HA TYR 5 - HN GLY 76 7.75
Upper HA ASP- 6 - HN GLY 76 11.75
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 17.25
Upper HA LEU 35 - HN VAL 39 8.00
Upper HN PHE 51 - HA ILE 79 12.00
Upper HN PHE 51 - HA LEU 57 23.25
Upper HA LEU 68 - HN GLY 72 10.50
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 11.50
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 23.25
Upper QD PHE 51 - HN LEU 57 23.25
Upper HN GLN 49 - HB2 HIS+ 80 18.50
Upper HN GLN 49 - HD2 HIS+ 80 18.50
Upper QB GLU- 3 - HN ALA 24 13.00
Upper QE TYR 5 - HN ALA 24 14.50
Upper HB ILE 48 - HN LEU 61 6.00
Upper HN ILE 48 - HG2 GLU- 60 4.00
Upper HN ASP- 6 - QG LYS+ 21 12.75
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 8.50
Upper QE TYR 5 - HN VAL 73 6.50
Upper HB2 LEU 68 - HN VAL 73 8.50
Upper QD LYS+ 66 - HN LEU 71 11.00
Upper HB2 PHE 51 - HN ARG+ 78 15.50
Upper HB3 PHE 51 - HN ARG+ 78 15.50
Upper HG LEU 50 - HN ARG+ 78 11.50
Upper HN ASP- 52 - QD LYS+ 58 13.00
Upper HG3 MET 46 - HN VAL 82 9.00
Upper QD TYR 5 - HN ASP- 75 9.75
Upper QE TYR 5 - HN ASP- 75 9.75
Upper HG3 GLU- 36 - HN VAL 43 18.00
Upper HD22 ASN 12 - HB3 ASP- 83 14.75
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 15.75
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 8.25
Upper QD TYR 5 - HN GLY 76 7.75
Upper QD PHE 51 - HN LYS+ 58 20.50
Upper HD22 ASN 12 - HN ASP- 83 14.75
Upper HD21 ASN 12 - QG GLU- 89 4.25
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HN LEU 7 - QD TYR 22 10.75
Upper HD21 ASN 12 - HN ASP- 83 14.75
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 14.50
Upper HD22 ASN 29 - HN ALA 65 15.75
Upper HD21 ASN 29 - HN ALA 65 15.75
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 15.50
Upper HN ASN 12 - HB VAL 82 19.50
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 PHE 51 - QD TYR 77 13.25
Upper HN PHE 51 - QB TYR 77 13.25
Upper HN SER 67 - HG LEU 71 14.75
Upper HG LEU 7 - HN TYR 77 8.00
Upper HB3 GLN 49 - HN HIS+ 80 18.50
Upper HD21 ASN 29 - HN GLY 64 21.75
Upper HG3 GLU- 3 - HN ALA 24 13.00
Upper HN PHE 51 - QB ARG+ 78 15.50
Upper HN GLU- 3 - QB ALA 24 13.00
Upper QD1 LEU 28 - HN ASP- 63 14.50
Upper QD2 LEU 28 - HN ASP- 63 14.50
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 3.00
Upper QG2 THR 41 - HN SER 45 5.25
Upper HD21 ASN 12 - QG1 VAL 82 19.50
Upper QG1 VAL 84 - HD21 ASN 88 6.50
Upper QB ALA 13 - HD21 ASN 88 5.00
Upper QG1 VAL 84 - HD22 ASN 88 6.50
Upper HD21 ASN 29 - QB ALA 65 15.75
Upper HD22 ASN 29 - QB ALA 65 15.75
Upper HE21 GLN 49 - QD2 LEU 57 17.25
Upper HE22 GLN 49 - QD2 LEU 57 17.25
Upper HE22 GLN 49 - QD1 LEU 57 17.25
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 QD TYR 5 - HA LYS+ 69 8.50
Upper QD TYR 5 - HB VAL 73 6.50
Upper QD TYR 5 - HB3 LEU 68 12.00
Upper QE TYR 5 - HN LYS+ 69 8.50
Upper HN GLY 53 - QE TYR 77 5.00
Upper QE TYR 5 - HA ALA 24 14.50
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 QE PHE 51 - HB2 HIS+ 80 8.75
Upper QE PHE 51 - HB3 HIS+ 80 8.75
Upper QE PHE 51 - HB2 LEU 57 23.25
Upper QE PHE 51 - HB3 LEU 57 23.25
Upper QD PHE 51 - HA LEU 57 23.25
Upper QE PHE 51 - HA LEU 57 23.25
Upper QD PHE 51 - HB3 HIS+ 80 8.75
Upper HA VAL 73 - QD TYR 77 9.50
Upper HG LEU 50 - QD TYR 77 9.75
Upper HA VAL 73 - QE TYR 77 9.50
Upper HA ASP- 52 - QE TYR 77 11.25
Upper HB2 ASP- 52 - QE TYR 77 11.25
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 HB3 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 - QD TYR 77 11.25
Upper HB3 LEU 50 - QD TYR 77 9.75
Upper HN GLY 53 - QD TYR 77 5.00
Upper HN THR 11 - HE1 HIS+ 80 9.25
Upper HN ASN 12 - HE1 HIS+ 80 6.00
Upper QD PHE 51 - QD2 LEU 57 23.25
Upper QD PHE 51 - QD1 LEU 57 23.25
Upper QG2 THR 10 - HE1 HIS+ 80 7.00
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 9.75
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 8.25
Upper QB ASP- 6 - HN LYS+ 20 5.75
Upper QB ASP- 6 - HN GLY 76 11.75
Upper QB ASP- 6 - QA GLY 76 11.75
Upper HB2 ASP- 6 - HA1 GLY 76 11.75
Upper HB2 ASP- 6 - HA2 GLY 76 11.75
Upper HN LEU 7 - QB LYS+ 20 6.25
Upper HN LEU 7 - QB LYS+ 21 12.75
Upper QB LEU 7 - QD TYR 22 10.75
Upper QB LEU 7 - QE TYR 22 10.75
Upper QQD LEU 7 - HN LYS+ 21 12.75
Upper QQD LEU 7 - HN TYR 22 10.75
Upper QQD LEU 7 - HA TYR 22 10.75
Upper QQD LEU 7 - QD TYR 22 10.75
Upper QQD LEU 7 - HA ASP- 75 3.75
Upper QQD LEU 7 - HN GLY 76 8.25
Upper QQD LEU 7 - HN TYR 77 8.00
Upper QQD LEU 7 - QB TYR 77 8.00
Upper QQD LEU 7 - HN ARG+ 78 4.75
Upper QQD LEU 7 - HA ARG+ 78 4.75
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 HB THR 11 - QQG VAL 39 3.00
Upper QG2 THR 11 - QQG VAL 39 3.00
Upper HN ASN 12 - QQG VAL 82 19.50
Upper QB ASN 12 - QQG VAL 82 19.50
Upper HB2 ASN 12 - QG2 VAL 82 19.50
Upper HB3 ASN 12 - QG2 VAL 82 19.50
Upper QD2 ASN 12 - HA VAL 82 19.50
Upper QD2 ASN 12 - HB VAL 82 19.50
Upper QD2 ASN 12 - QQG VAL 82 19.50
Upper HD21 ASN 12 - QG2 VAL 82 19.50
Upper HD22 ASN 12 - QG2 VAL 82 19.50
Upper QD2 ASN 12 - HN ASP- 83 14.75
Upper QD2 ASN 12 - QB ASP- 83 14.75
Upper HD21 ASN 12 - HB2 ASP- 83 14.75
Upper HD21 ASN 12 - HB3 ASP- 83 14.75
Upper QD2 ASN 12 - QD2 ASN 88 6.50
Upper HD21 ASN 12 - HD21 ASN 88 6.50
Upper HD22 ASN 12 - HD21 ASN 88 6.50
Upper HN ALA 13 - QQG VAL 82 9.50
Upper HA ALA 13 - QD2 ASN 88 5.00
Upper QB TYR 22 - QQD LEU 68 4.00
Upper HB2 TYR 22 - QD2 LEU 68 4.00
Upper HB3 TYR 22 - QD2 LEU 68 4.00
Upper QD TYR 22 - QQD LEU 31 7.00
Upper QE TYR 22 - QQD LEU 31 7.00
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 16.25
Upper QB SER 27 - QA GLY 64 16.25
Upper HB3 SER 27 - HA1 GLY 64 16.25
Upper HB3 SER 27 - HA2 GLY 64 16.25
Upper QB SER 27 - HA ALA 65 10.75
Upper QB SER 27 - QB ALA 65 10.75
Upper HN LEU 28 - QA GLY 64 26.25
Upper QB LEU 28 - QA GLY 64 26.25
Upper HG LEU 28 - QA GLY 64 26.25
Upper HG LEU 28 - QQD LEU 71 3.00
Upper QQD LEU 28 - HN LYS+ 32 8.00
Upper QQD LEU 28 - QE LYS+ 32 8.00
Upper QQD LEU 28 - HN LEU 61 9.00
Upper QQD LEU 28 - HA LEU 61 9.00
Upper QQD LEU 28 - QB LEU 61 9.00
Upper QD2 LEU 28 - HB3 LEU 61 9.00
Upper QQD LEU 28 - HN THR 62 7.00
Upper QQD LEU 28 - HA THR 62 7.00
Upper QQD LEU 28 - HN ASP- 63 14.50
Upper QQD LEU 28 - HN GLY 64 26.25
Upper QQD LEU 28 - QA GLY 64 26.25
Upper QQD LEU 28 - HN LYS+ 66 3.75
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 5.00
Upper QD2 ASN 29 - QA GLY 64 21.75
Upper QD2 ASN 29 - HA ALA 65 15.75
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 HA LYS+ 32 - QQG VAL 43 1.50
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 3.00
Upper HN LYS+ 33 - QQG VAL 43 2.50
Upper HA LYS+ 33 - QQG VAL 43 2.50
Upper QG LYS+ 33 - QQG VAL 43 2.50
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 HB THR 41 - QB 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 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 17.25
Upper QB GLN 49 - QQD LEU 57 17.25
Upper HB2 GLN 49 - QD1 LEU 57 17.25
Upper HB3 GLN 49 - QD1 LEU 57 17.25
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 17.25
Upper HG2 GLN 49 - QD1 LEU 57 17.25
Upper HG3 GLN 49 - QD1 LEU 57 17.25
Upper QE2 GLN 49 - QQD LEU 57 17.25
Upper HN LEU 50 - QQD LEU 57 21.25
Upper HN LEU 50 - QB LYS+ 58 18.00
Upper HN LEU 50 - QQD LEU 61 2.00
Upper QB LEU 50 - QB LYS+ 58 18.00
Upper HB2 LEU 50 - HB2 LYS+ 58 18.00
Upper HB3 LEU 50 - HB2 LYS+ 58 18.00
Upper QB LEU 50 - QQD LEU 61 2.00
Upper HG LEU 50 - QQG VAL 73 4.50
Upper QQD LEU 50 - QB LYS+ 58 18.00
Upper QQD LEU 50 - QA GLY 72 5.50
Upper QD2 LEU 50 - HA1 GLY 72 5.50
Upper QD2 LEU 50 - HA2 GLY 72 5.50
Upper QQD LEU 50 - HA VAL 73 4.50
Upper QQD LEU 50 - QD TYR 77 9.75
Upper QQD LEU 50 - QE TYR 77 9.75
Upper HN PHE 51 - QB LYS+ 58 20.50
Upper HA PHE 51 - QQD LEU 57 23.25
Upper QB PHE 51 - HN GLN 56 8.75
Upper QB PHE 51 - HN ARG+ 78 15.50
Upper QB PHE 51 - QB ARG+ 78 15.50
Upper QD PHE 51 - QB LEU 57 23.25
Upper QD PHE 51 - QB LYS+ 58 20.50
Upper QD PHE 51 - QB HIS+ 80 8.75
Upper QE PHE 51 - QB LEU 57 23.25
Upper QE PHE 51 - QQD LEU 57 23.25
Upper QE PHE 51 - QB HIS+ 80 8.75
Upper HN ASP- 52 - QQD LEU 57 13.75
Upper HN ASP- 52 - QG LYS+ 58 13.00
Upper QB ASP- 52 - QG LYS+ 58 13.00
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 14.75
Upper HA SER 67 - QQD LEU 71 14.75
Upper QB LEU 68 - HB VAL 73 8.50
Upper QB LEU 68 - QQG VAL 73 8.50
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, 1776 upper limits, 1776 assignments.
- celeg: read aco celeg.aco
*** WARNING: Wrong name "HIS" for residue HIS+ 80.
Angle constraint file "celeg.aco" read, 114 constraints for 114 angles.
- celeg: distance stat
Residue intra short med long
Total 383 467 314 612
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 39 s, f = 2.37584.
Structure annealed in 38 s, f = 13.1305.
Structure annealed in 39 s, f = 1.98821.
Structure annealed in 39 s, f = 14.4784.
Structure annealed in 39 s, f = 2.65289.
Structure annealed in 40 s, f = 2.97578.
Structure annealed in 39 s, f = 2.31335.
Structure annealed in 39 s, f = 2.58568.
Structure annealed in 39 s, f = 1.75713.
Structure annealed in 41 s, f = 2.22605.
Structure annealed in 39 s, f = 1.89673.
Structure annealed in 39 s, f = 3.65241.
Structure annealed in 39 s, f = 2.30010.
Structure annealed in 39 s, f = 4.04389.
Structure annealed in 39 s, f = 4.78840.
Structure annealed in 40 s, f = 1.65727.
Structure annealed in 39 s, f = 1.50725.
Structure annealed in 39 s, f = 3.06856.
Structure annealed in 40 s, f = 1.70676.
Structure annealed in 39 s, f = 2.78816.
Structure annealed in 39 s, f = 4.42851.
Structure annealed in 39 s, f = 2.00151.
Structure annealed in 38 s, f = 2.86323.
Structure annealed in 39 s, f = 6.29971.
Structure annealed in 39 s, f = 2.26409.
Structure annealed in 39 s, f = 2.27146.
Structure annealed in 39 s, f = 2.05497.
Structure annealed in 39 s, f = 9.04259.
Structure annealed in 39 s, f = 1.91544.
Structure annealed in 39 s, f = 2.39603.
Structure annealed in 39 s, f = 1.53727.
Structure annealed in 39 s, f = 3.08856.
Structure annealed in 39 s, f = 2.69880.
Structure annealed in 39 s, f = 1.25090.
Structure annealed in 38 s, f = 9.02377.
Structure annealed in 40 s, f = 2.17458.
Structure annealed in 38 s, f = 3.19311.
Structure annealed in 39 s, f = 2.66064.
Structure annealed in 39 s, f = 2.20701.
Structure annealed in 39 s, f = 3.96359.
Structure annealed in 40 s, f = 22.4665.
Structure annealed in 39 s, f = 1.24686.
Structure annealed in 39 s, f = 1.29338.
Structure annealed in 39 s, f = 4.73697.
Structure annealed in 39 s, f = 17.7872.
Structure annealed in 39 s, f = 3.14843.
Structure annealed in 39 s, f = 2.83465.
Structure annealed in 39 s, f = 2.02076.
Structure annealed in 39 s, f = 3.09012.
Structure annealed in 39 s, f = 1.16982.
Structure annealed in 39 s, f = 7.16000.
Structure annealed in 39 s, f = 3.07058.
Structure annealed in 39 s, f = 1.54254.
Structure annealed in 39 s, f = 2.02549.
Structure annealed in 38 s, f = 2.93192.
Structure annealed in 38 s, f = 4.84363.
Structure annealed in 38 s, f = 1.29430.
Structure annealed in 39 s, f = 3.30706.
Structure annealed in 40 s, f = 2.33666.
Structure annealed in 39 s, f = 1.68825.
Structure annealed in 39 s, f = 3.70182.
Structure annealed in 39 s, f = 2.94400.
Structure annealed in 38 s, f = 3.00358.
Structure annealed in 38 s, f = 3.79542.
Structure annealed in 38 s, f = 2.72065.
Structure annealed in 40 s, f = 2.89745.
Structure annealed in 39 s, f = 2.20910.
Structure annealed in 38 s, f = 1.45189.
Structure annealed in 39 s, f = 1.36459.
Structure annealed in 39 s, f = 3.23908.
Structure annealed in 39 s, f = 3.05108.
Structure annealed in 39 s, f = 1.99240.
Structure annealed in 39 s, f = 1.79866.
Structure annealed in 39 s, f = 11.8872.
Structure annealed in 39 s, f = 1.35811.
Structure annealed in 39 s, f = 2.20947.
Structure annealed in 40 s, f = 2.13683.
Structure annealed in 39 s, f = 2.53505.
Structure annealed in 39 s, f = 2.10140.
Structure annealed in 39 s, f = 2.80257.
Structure annealed in 39 s, f = 2.01870.
Structure annealed in 39 s, f = 2.85563.
Structure annealed in 39 s, f = 2.92056.
Structure annealed in 38 s, f = 2.16916.
Structure annealed in 39 s, f = 4.89412.
Structure annealed in 39 s, f = 2.96532.
Structure annealed in 39 s, f = 3.37162.
Structure annealed in 38 s, f = 1.85983.
Structure annealed in 38 s, f = 2.97999.
Structure annealed in 38 s, f = 2.71251.
Structure annealed in 38 s, f = 2.10917.
Structure annealed in 39 s, f = 2.67221.
Structure annealed in 39 s, f = 2.54230.
Structure annealed in 39 s, f = 2.08021.
Structure annealed in 39 s, f = 1.77907.
Structure annealed in 39 s, f = 5.46623.
Structure annealed in 39 s, f = 1.38330.
Structure annealed in 38 s, f = 2.91711.
Structure annealed in 38 s, f = 3.19001.
Structure annealed in 39 s, f = 2.72066.
100 structures finished in 977 s (9 s/structure).
- celeg: overview structures=20 range=1..85 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 1.17 2 6.3 0.23 0 3.6 0.16 0 18.2 3.76
2 1.25 8 7.5 0.24 0 2.9 0.16 0 20.2 2.17
3 1.25 2 7.1 0.28 0 3.6 0.19 0 19.0 2.79
4 1.29 5 7.5 0.26 0 3.4 0.20 0 22.3 1.88
5 1.29 3 6.2 0.34 1 3.2 0.25 1 22.5 6.07
6 1.36 4 7.1 0.36 0 3.5 0.19 0 23.8 4.79
7 1.36 3 7.6 0.38 0 3.0 0.17 0 36.7 4.86
8 1.38 3 6.7 0.29 1 4.1 0.24 1 30.5 6.41
9 1.45 4 7.9 0.35 0 2.7 0.17 1 32.1 5.22
10 1.51 5 8.2 0.55 0 2.6 0.16 0 23.1 2.34
11 1.54 6 8.6 0.28 0 3.7 0.16 0 22.0 2.69
12 1.54 5 8.6 0.28 0 3.5 0.17 0 23.0 2.94
13 1.66 6 8.7 0.40 1 3.3 0.21 0 27.1 2.60
14 1.69 4 8.5 0.27 0 3.5 0.18 1 40.4 5.21
15 1.71 8 9.2 0.40 0 3.5 0.20 0 20.9 2.25
16 1.76 1 7.6 0.58 1 3.8 0.25 1 32.3 5.99
17 1.78 6 8.5 0.36 1 4.5 0.23 0 27.9 3.33
18 1.80 8 9.0 0.53 0 2.9 0.17 0 23.6 4.41
19 1.86 5 9.4 0.25 1 4.3 0.23 1 35.6 6.76
20 1.90 5 8.5 0.28 1 3.8 0.33 1 43.6 8.23
Ave 1.53 5 7.9 0.34 0 3.5 0.20 0 27.2 4.23
+/- 0.22 2 0.9 0.10 0 0.5 0.04 0 7.2 1.78
Min 1.17 1 6.2 0.23 0 2.6 0.16 0 18.2 1.88
Max 1.90 8 9.4 0.58 1 4.5 0.33 1 43.6 8.23
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 62 11 4 0
2 64 10 3 0
3 65 9 3 0
4 63 12 2 0
5 64 12 1 0
6 63 12 2 0
7 62 11 4 0
8 63 11 3 0
9 59 16 2 0
10 64 9 4 0
11 62 14 1 0
12 63 11 3 0
13 63 11 3 0
14 63 12 2 0
15 63 12 2 0
16 60 14 2 1 (ASP- 55)
17 65 9 2 1 (ASP- 55)
18 63 9 5 0
19 64 12 1 0
20 65 10 2 0
all 82% 15% 3% 0%
Postscript file "ramachandran.ps" written.
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