___________________________________________________________________
CYANA 1.0.6 (pgi)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
cyana> - at3g01050: read lib /usr/local/lib/cyana/lib/cyana.lib
Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types.
- at3g01050: read seq ./at3g01050.seq
Sequence file "./at3g01050.seq" read, 101 residues.
- at3g01050: peakcheck peaks=c13no_57,n15no_57,c13no_ar_56 prot=at3g01050_final
------------------------------------------------------------
Peak list : c13no_57
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks c13no_57
*** WARNING: Assignment of peak 2798 not found in chemical shift list.
*** WARNING: Assignment of peak 3389 not found in chemical shift list.
Peak list "c13no_57.peaks" read, 2247 peaks, 1701 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
HE3 LYS+ 63 3.282 1.310 3.230
N ALA 70 134.559 113.700 133.900
HB2 LYS+ 78 2.383 0.780 2.300
CG LYS+ 78 26.660 20.900 26.440
CG LYS+ 108 29.224 20.900 26.440
CD LYS+ 110 38.000 25.400 33.500
6 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA2 GLY 30 4.714 4.757 0.043 3
HA PRO 31 4.995 4.984 0.033 7
HD3 PRO 31 3.462 3.470 0.034 10
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 20
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 5
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
HG3 LYS+ 78 1.376 1.372 0.263 13
HG3 LYS+ 81 1.357 1.342 0.041 5
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.869 0.836 0.055 5
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 10
QG2 VAL 99 0.958 0.952 0.032 18
HB ILE 101 2.070 2.064 0.031 13
QG2 ILE 101 0.701 0.716 0.037 16
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
54 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
16 1 0.074 HA THR 39
78 2 0.032 QG2 VAL 99
364 3 -0.996 CB SER 49
673 2 -0.053 QB ALA 91
674 2 -0.058 QB ALA 91
679 1 -0.145 HA ALA 91
679 2 -0.058 QB ALA 91
733 1 -0.041 HG3 LYS+ 81
935 1 0.036 HG3 MET 97
940 1 -0.039 HG13 ILE 19
950 2 0.033 QG2 ILE 48
951 2 0.032 QG2 ILE 48
952 2 0.034 QG2 ILE 48
953 2 0.033 QG2 ILE 48
954 2 0.034 QG2 ILE 48
955 2 0.037 QG2 ILE 48
960 1 0.038 QG2 ILE 48
960 2 0.033 QG2 ILE 48
963 2 0.036 QG2 ILE 48
991 2 -0.038 HA GLU- 75
1005 2 0.032 HA LYS+ 108
1051 1 0.197 HB3 LYS+ 108
1051 2 0.032 HA LYS+ 108
1157 1 -0.033 QD2 LEU 90
1158 1 0.032 QG2 ILE 48
1268 1 0.030 HA VAL 65
1321 1 0.033 HA ALA 103
1374 1 0.031 HN LEU 17
1375 1 0.031 HN LEU 17
1757 1 0.038 HB3 PHE 21
1767 1 -0.078 HN ASN 89
1770 1 -0.750 HD21 ASN 89
1800 1 0.042 QG2 ILE 48
1801 2 0.032 HG3 GLU- 64
1805 2 0.251 HG3 GLU- 64
1938 2 -0.088 HB VAL 65
1952 2 -0.086 HB VAL 65
1963 1 0.032 HA LYS+ 108
2049 1 -0.170 HB3 LYS+ 55
2049 2 -0.170 HB3 LYS+ 55
2057 2 -0.170 HB3 LYS+ 55
2068 1 0.039 HD3 PRO 86
2105 2 0.337 HB3 GLU- 64
2154 1 0.043 HN GLU- 56
2155 1 0.035 HN GLU- 56
2533 1 0.064 HA PRO 86
2667 1 0.036 HN SER 69
2694 1 0.032 HN LYS+ 55
2694 2 -0.032 HG3 LYS+ 55
2694 3 -0.598 CG LYS+ 55
2851 1 0.037 QG2 ILE 48
2865 1 0.034 HN LEU 23
2896 1 -0.050 QD2 LEU 90
2896 2 -0.055 QD2 LEU 90
2991 1 -0.086 HB VAL 65
3302 1 -0.048 QB ALA 91
3302 2 -0.058 QB ALA 91
3459 1 0.031 HN LEU 17
3485 1 0.046 HN LYS+ 44
3491 2 0.189 HG LEU 90
3500 1 0.031 HN LEU 17
3514 1 0.030 HN GLU- 18
3560 2 -0.200 HB3 GLU- 45
3571 1 0.032 HN LYS+ 44
3574 1 0.031 HA PRO 59
3614 1 0.038 HE22 GLN 102
3635 1 -0.033 HA PRO 31
3660 1 0.032 HD3 PRO 31
3682 1 0.042 HN PHE 21
3687 1 0.031 HN ASP- 25
3721 1 0.032 QD1 LEU 23
3735 1 0.255 HG3 LYS+ 78
3736 1 0.263 HG3 LYS+ 78
3751 1 0.042 HN GLU- 18
3805 2 0.033 QG2 ILE 48
3806 2 0.033 QG2 ILE 48
3926 1 0.030 HG13 ILE 48
3927 1 0.043 QG2 ILE 48
3934 1 0.039 HN GLU- 56
3972 1 -0.031 HB ILE 101
3974 1 -0.031 HB ILE 101
4028 1 0.030 HN GLU- 18
4030 1 0.031 HN LEU 17
4058 1 -0.078 HB VAL 65
4058 2 -0.086 HB VAL 65
4063 2 -0.088 HB VAL 65
4070 1 0.035 HN ALA 93
4135 2 0.332 HB3 GLU- 64
4140 1 -0.045 HA LYS+ 44
4142 1 0.032 HN LYS+ 44
4156 2 -0.032 HG3 LYS+ 55
4156 3 -0.598 CG LYS+ 55
4162 1 0.045 HN GLU- 56
4179 1 0.034 HN LEU 23
4268 1 0.051 HN GLN 16
4270 1 0.039 HD3 PRO 86
4272 1 0.066 HA PRO 86
4273 1 0.066 HA PRO 86
4279 1 0.043 HD3 PRO 86
4282 1 0.188 HG LEU 90
4282 2 0.189 HG LEU 90
4283 2 0.189 HG LEU 90
4315 1 -0.048 HA GLU- 75
4315 2 -0.042 HA GLU- 75
4319 2 -0.038 HA GLU- 75
4354 1 0.030 QG2 ILE 101
4360 1 0.037 QG2 ILE 101
4366 2 -0.170 HB3 LYS+ 55
4368 2 -0.032 HG3 LYS+ 55
4368 3 -0.598 CG LYS+ 55
4369 2 -0.170 HB3 LYS+ 55
4416 1 0.030 HB3 LYS+ 66
4419 1 -0.056 HB THR 39
4460 1 0.034 HN ALA 33
4462 1 0.043 HA2 GLY 30
4463 1 0.043 HA2 GLY 30
4466 2 -0.170 HB3 LYS+ 55
4470 1 0.038 HN LYS+ 55
4513 1 0.080 HA THR 39
4514 1 -0.056 HB THR 39
4532 1 0.036 HN ASN 89
4555 2 -0.170 HB3 LYS+ 55
4568 1 0.031 HN LYS+ 63
4570 1 0.032 HA LYS+ 108
4570 2 0.033 HA LYS+ 108
4590 1 0.034 HD3 PRO 31
126 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no_57
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks n15no_57
*** WARNING: Assignment of peak 156 not found in chemical shift list.
*** WARNING: Assignment of peak 495 not found in chemical shift list.
Peak list "n15no_57.peaks" read, 1141 peaks, 814 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QB ALA 11 1.366 1.338 0.030 3
HB VAL 13 1.964 1.935 0.030 2
QG2 VAL 13 0.844 0.815 0.037 2
HN ASN 15 8.057 8.419 0.362 4
HG3 GLN 16 2.239 2.208 0.031 3
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
QB ALA 33 1.146 1.125 0.032 5
HB2 PRO 35 1.953 1.949 0.031 3
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
QD1 ILE 48 0.397 0.368 0.044 3
HA SER 49 4.231 4.206 0.038 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
QG2 VAL 73 0.947 0.920 0.036 2
HA GLU- 75 4.262 4.420 0.158 2
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 17
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
QD2 LEU 90 0.869 0.833 0.036 2
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HB THR 95 4.002 3.978 0.032 2
HA MET 97 4.970 4.953 0.032 2
43 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
31 1 -0.036 QG2 VAL 73
37 1 -0.041 HA ILE 68
71 1 -0.032 HA MET 97
89 1 -0.031 HB2 PRO 35
154 1 -0.078 QB ALA 91
171 1 -0.032 HB3 TRP 51
176 1 -0.034 HA ILE 48
195 1 -0.030 QB ALA 11
200 1 -0.033 HB3 GLU- 18
213 1 -0.036 QD1 LEU 17
301 1 -0.032 HG2 LYS+ 78
413 1 -0.189 HB3 LYS+ 55
418 1 -0.037 HB2 PRO 52
517 1 -0.032 QB ALA 93
526 1 -0.039 HA PRO 31
527 1 -0.031 HB2 GLU- 18
562 1 -0.030 HB VAL 13
594 1 -0.038 HA LEU 43
634 1 0.362 HN ASN 15
634 2 0.362 HN ASN 15
636 2 0.362 HN ASN 15
665 1 -0.033 HA ILE 68
727 1 -0.665 HB3 GLU- 50
791 1 -0.031 QG2 VAL 65
800 1 -0.032 HB THR 24
870 1 0.055 HA PRO 86
884 1 -0.032 HN ASP- 82
952 1 0.032 QG2 ILE 48
1000 1 0.058 HB3 SER 77
1017 1 -0.166 HA ALA 91
1021 1 -0.066 QB ALA 91
1044 1 -0.044 QD1 ILE 48
1054 1 -0.036 HG2 LYS+ 78
1078 1 -0.084 HA SER 69
1116 1 0.484 HB3 PRO 59
1117 1 0.134 HB2 PRO 59
1150 1 -0.034 HA GLU- 45
1154 1 -0.044 HA LYS+ 63
1157 1 -0.040 HA ILE 68
1162 1 -0.032 HB THR 95
1163 1 -0.030 HA LYS+ 20
1171 1 -0.038 HA LEU 43
1218 1 -0.031 HG3 GLN 16
1220 1 -0.031 HG3 GLN 16
1222 1 -0.032 QB ALA 33
1233 1 -0.036 QD2 LEU 90
1234 1 -0.036 QD2 LEU 90
1251 1 -0.040 HA ILE 68
1272 1 -0.038 HA SER 49
1280 1 -0.051 HG3 LYS+ 81
1296 1 -0.146 HA ALA 91
1307 1 -0.035 HB3 ASN 89
1316 1 -0.188 HB3 LYS+ 55
1319 1 -0.667 HB3 GLU- 50
1348 2 0.362 HN ASN 15
1388 1 -0.037 QG2 VAL 13
1396 1 0.158 HA GLU- 75
1397 1 0.158 HA GLU- 75
58 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13no_ar_56
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1043 chemical shifts.
- peakcheck: read peaks c13no_ar_56
Peak list "c13no_ar_56.peaks" read, 226 peaks, 108 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HB3 PHE 21 2.724 2.755 0.031 1
HB3 LYS+ 55 1.946 1.774 0.172 1
HB3 LYS+ 78 2.147 2.178 0.031 1
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
300 1 0.031 HB3 PHE 21
342 1 -0.172 HB3 LYS+ 55
474 1 0.031 HB3 LYS+ 78
3 deviations larger than tolerance.
- at3g01050: read prot ./at3g01050_final.prot
Chemical shift list "./at3g01050_final.prot" read, 1043 chemical shifts.
- at3g01050: read peaks ./c13no_57.peaks assigned integrated
*** WARNING: Assignment of peak 2798 not found in chemical shift list.
*** WARNING: Assignment of peak 3389 not found in chemical shift list.
Peak list "./c13no_57.peaks" read, 1701 peaks, 1701 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 1701 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
HN GLN 16 8.173 8.194 0.051 5
HN LEU 17 8.955 8.986 0.031 5
HN GLU- 18 8.482 8.509 0.042 8
HG13 ILE 19 1.685 1.673 0.039 6
HN PHE 21 8.939 8.963 0.042 5
HB3 PHE 21 2.724 2.737 0.038 11
HN LEU 23 9.288 9.312 0.034 10
QD1 LEU 23 0.586 0.586 0.032 32
HN ASP- 25 7.608 7.633 0.031 2
HA2 GLY 30 4.714 4.757 0.043 3
HA PRO 31 4.995 4.984 0.033 7
HD3 PRO 31 3.462 3.470 0.034 10
HN ALA 33 8.193 8.209 0.034 4
HA THR 39 4.712 4.789 0.080 2
HB THR 39 4.815 4.759 0.056 2
HN LYS+ 44 7.887 7.919 0.046 5
HA LYS+ 44 3.529 3.523 0.045 18
HB3 GLU- 45 2.237 2.239 0.200 10
QG2 ILE 48 0.683 0.716 0.043 16
HG13 ILE 48 1.459 1.465 0.030 8
CB SER 49 63.546 63.538 0.996 3
HN LYS+ 55 7.811 7.837 0.038 5
HB3 LYS+ 55 1.946 1.776 0.170 7
CG LYS+ 55 25.848 25.250 0.598 3
HG3 LYS+ 55 1.430 1.398 0.032 5
HN GLU- 56 8.735 8.776 0.045 4
HA PRO 59 4.245 4.261 0.031 7
HN LYS+ 63 7.829 7.847 0.031 5
HB3 GLU- 64 2.023 2.025 0.337 6
HG3 GLU- 64 2.027 2.055 0.251 7
HA VAL 65 4.181 4.203 0.030 4
HB VAL 65 2.098 2.012 0.088 6
HB3 LYS+ 66 1.662 1.657 0.030 8
HN SER 69 8.785 8.814 0.036 5
HA GLU- 75 4.262 4.222 0.048 4
HG3 LYS+ 78 1.376 1.372 0.263 12
HG3 LYS+ 81 1.357 1.342 0.041 5
HA PRO 86 4.409 4.475 0.066 3
HD3 PRO 86 3.819 3.828 0.043 7
HN ASN 89 8.276 8.301 0.078 3
HD21 ASN 89 7.638 7.262 0.750 2
HG LEU 90 1.438 1.627 0.189 4
QD2 LEU 90 0.869 0.827 0.055 4
HA ALA 91 4.383 4.238 0.145 1
QB ALA 91 1.424 1.366 0.058 5
HN ALA 93 7.802 7.826 0.035 3
HG3 MET 97 2.215 2.198 0.036 10
QG2 VAL 99 0.958 0.953 0.032 17
HB ILE 101 2.070 2.064 0.031 12
QG2 ILE 101 0.701 0.717 0.037 15
HE22 GLN 102 7.310 7.339 0.038 2
HA ALA 103 4.535 4.545 0.033 3
HA LYS+ 108 4.238 4.270 0.033 5
HB3 LYS+ 108 1.795 1.791 0.197 5
54 shifts with spread larger than tolerance.
- at3g01050: caliba bb=2.2E+06 dmax=5.5
Calibration class: backbone
432 of 1701 peaks, 432 of 1701 assignments selected.
Calibration function: 2.20E+06 * 1/d**6
381 upper limits added, 1 at lower, 0 at upper limit, average 3.32 A.
Calibration class: side-chain
616 of 1701 peaks, 616 of 1701 assignments selected.
616 of 1701 peaks, 616 of 1701 assignments selected.
Calibration function: 3.82E+05 * 1/d**4
432 upper limits added, 32 at lower, 25 at upper limit, average 3.99 A.
Calibration class: methyl
653 of 1701 peaks, 653 of 1701 assignments selected.
Calibration function: 1.27E+05 * 1/d**4
595 upper limits added, 14 at lower, 8 at upper limit, average 4.84 A.
- at3g01050: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1408 upper limits, 1408 assignments.
- at3g01050: distance delete
1408 distance constraints deleted.
- at3g01050: read peaks ./n15no_57.peaks assigned integrated
*** WARNING: Assignment of peak 156 not found in chemical shift list.
*** WARNING: Assignment of peak 495 not found in chemical shift list.
Peak list "./n15no_57.peaks" read, 814 peaks, 814 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 814 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
QB ALA 11 1.366 1.338 0.030 3
HB VAL 13 1.964 1.935 0.030 2
QG2 VAL 13 0.844 0.815 0.037 2
HN ASN 15 8.057 8.419 0.362 4
HG3 GLN 16 2.239 2.208 0.031 3
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
QB ALA 33 1.146 1.125 0.032 5
HB2 PRO 35 1.953 1.949 0.031 3
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
QD1 ILE 48 0.397 0.368 0.044 3
HA SER 49 4.231 4.206 0.038 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
QG2 VAL 73 0.947 0.920 0.036 2
HA GLU- 75 4.262 4.420 0.158 2
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 15
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
QD2 LEU 90 0.869 0.833 0.036 2
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HB THR 95 4.002 3.978 0.032 2
HA MET 97 4.970 4.953 0.032 2
43 shifts with spread larger than tolerance.
- at3g01050: caliba bb=1.0E+07 dmax=5.5
Calibration class: backbone
573 of 814 peaks, 573 of 814 assignments selected.
Calibration function: 1.00E+07 * 1/d**6
478 upper limits added, 0 at lower, 0 at upper limit, average 3.97 A.
Calibration class: side-chain
125 of 814 peaks, 125 of 814 assignments selected.
125 of 814 peaks, 125 of 814 assignments selected.
Calibration function: 1.74E+06 * 1/d**4
112 upper limits added, 1 at lower, 62 at upper limit, average 5.20 A.
Calibration class: methyl
116 of 814 peaks, 116 of 814 assignments selected.
Calibration function: 5.79E+05 * 1/d**4
116 upper limits added, 0 at lower, 56 at upper limit, average 6.06 A.
- at3g01050: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 706 upper limits, 706 assignments.
- at3g01050: distance delete
706 distance constraints deleted.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
QB ALA 11 1.366 1.338 0.030 3
HB VAL 13 1.964 1.935 0.030 2
QG2 VAL 13 0.844 0.815 0.037 2
HN ASN 15 8.057 8.419 0.362 4
HG3 GLN 16 2.239 2.208 0.031 3
QD1 LEU 17 0.934 0.905 0.036 2
HB2 GLU- 18 2.009 1.986 0.031 3
HB3 GLU- 18 1.773 1.745 0.033 2
HA LYS+ 20 4.722 4.703 0.030 3
HB THR 24 4.433 4.413 0.032 2
HA PRO 31 4.995 4.956 0.039 1
QB ALA 33 1.146 1.125 0.032 5
HB2 PRO 35 1.953 1.949 0.031 3
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
HA ILE 48 3.432 3.406 0.034 2
QG2 ILE 48 0.683 0.712 0.032 2
QD1 ILE 48 0.397 0.368 0.044 3
HA SER 49 4.231 4.206 0.038 2
HB3 GLU- 50 2.375 1.709 0.667 2
HB3 TRP 51 3.055 3.023 0.032 1
HB2 PRO 52 2.226 2.219 0.037 3
HB3 LYS+ 55 1.946 1.758 0.189 2
HB2 PRO 59 1.619 1.753 0.134 1
HB3 PRO 59 1.430 1.914 0.484 1
HA LYS+ 63 4.101 4.066 0.044 2
QG2 VAL 65 0.732 0.702 0.031 2
HA ILE 68 4.997 4.957 0.041 4
HA SER 69 4.984 4.957 0.084 3
QG2 VAL 73 0.947 0.920 0.036 2
HA GLU- 75 4.262 4.420 0.158 2
HB3 SER 77 3.862 3.920 0.058 1
HG2 LYS+ 78 1.651 1.617 0.036 2
HG3 LYS+ 81 1.357 1.329 0.051 2
HN ASP- 82 7.527 7.531 0.032 15
HA PRO 86 4.409 4.464 0.055 1
HB3 ASN 89 2.812 2.788 0.035 4
QD2 LEU 90 0.869 0.833 0.036 2
HA ALA 91 4.383 4.227 0.166 2
QB ALA 91 1.424 1.352 0.078 2
QB ALA 93 1.404 1.373 0.032 2
HB THR 95 4.002 3.978 0.032 2
HA MET 97 4.970 4.953 0.032 2
43 shifts with spread larger than tolerance.
- at3g01050: read peaks ./c13no_ar_56.peaks assigned integrated
Peak list "./c13no_ar_56.peaks" read, 108 peaks, 108 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 108 peaks set.
- at3g01050: caliba bb=6.0E+06 dmax=6.0
Calibration class: backbone
1 of 108 peaks, 1 of 108 assignments selected.
Calibration function: 6.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
70 of 108 peaks, 70 of 108 assignments selected.
70 of 108 peaks, 70 of 108 assignments selected.
Calibration function: 1.04E+06 * 1/d**4
57 upper limits added, 0 at lower, 19 at upper limit, average 6.94 A.
Calibration class: methyl
37 of 108 peaks, 37 of 108 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
37 upper limits added, 0 at lower, 21 at upper limit, average 8.07 A.
- at3g01050: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 94 upper limits, 94 assignments.
- at3g01050: distance delete
94 distance constraints deleted.
- at3g01050: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1408 upper limits, 1408 assignments.
- at3g01050: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 706 upper limits, 706 assignments.
- at3g01050: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 94 upper limits, 94 assignments.
- at3g01050: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HA1 GLY 30 - HA PRO 31 3.42 4.34 4.77
Number of modified constraints: 1100
- at3g01050: distance check
Distance constraint Score
Upper HA ILE 68 - HA VAL 73 9.25
Upper HA ARG+ 22 - HA ASP- 28 3.25
Upper HB ILE 19 - QE PHE 34 15.25
Upper HA LEU 23 - HB VAL 99 9.50
Upper HB VAL 40 - HA ASN 76 3.00
Upper HG12 ILE 19 - HB THR 95 13.25
Upper HD3 LYS+ 20 - HB2 ASP- 28 11.25
Upper HG3 LYS+ 20 - HB2 ASP- 28 11.25
Upper HD3 LYS+ 20 - HB3 ASP- 28 11.25
Upper HG3 LYS+ 20 - HB3 ASP- 28 11.25
Upper HB3 SER 69 - HG3 MET 97 12.75
Upper HB3 SER 69 - HB3 MET 97 12.75
Upper HB2 SER 69 - HG3 MET 97 12.75
Upper HB2 SER 69 - HB3 MET 97 12.75
Upper HZ PHE 21 - HA VAL 47 3.00
Upper HB ILE 68 - HB2 HIS+ 98 16.75
Upper HG13 ILE 68 - HB2 HIS+ 98 16.75
Upper HB ILE 68 - HB3 HIS+ 98 16.75
Upper HG13 ILE 68 - HB3 HIS+ 98 16.75
Upper HB2 LYS+ 78 - QE TYR 83 6.75
Upper HA LYS+ 20 - HB3 PRO 31 9.75
Upper HB3 GLU- 18 - HB3 PRO 31 6.75
Upper HB3 GLU- 18 - HB2 PRO 31 6.75
Upper HZ PHE 21 - HB2 LEU 43 10.00
Upper HZ PHE 21 - HB3 LEU 43 10.00
Upper HB ILE 68 - HN HIS+ 98 16.75
Upper HG3 LYS+ 78 - HB3 ASP- 82 9.00
Upper HG3 LYS+ 78 - HB2 ASP- 82 9.00
Upper HB3 LYS+ 20 - HD3 PRO 31 9.75
Upper HB3 LYS+ 20 - HD2 PRO 31 9.75
Upper HB2 PHE 21 - HB ILE 29 10.75
Upper HB3 PHE 21 - HB ILE 29 10.75
Upper HB ILE 19 - QD PHE 34 15.25
Upper QD PHE 34 - HA LEU 43 9.00
Upper HG LEU 43 - HA LEU 67 7.00
Upper HE1 TRP 51 - HA1 GLY 58 5.00
Upper HB2 ARG+ 22 - HA HIS+ 98 8.75
Upper HB3 ARG+ 22 - HA HIS+ 98 8.75
Upper HB2 GLU- 18 - HN LYS+ 32 7.25
Upper HE1 TRP 51 - HB3 LYS+ 55 8.25
Upper HB2 LYS+ 66 - HB ILE 100 5.50
Upper HB3 LYS+ 66 - HB ILE 100 5.50
Upper HG12 ILE 19 - QD PHE 34 15.25
Upper HE1 TRP 51 - HB2 LYS+ 55 8.25
Upper HB3 LYS+ 78 - QE TYR 83 6.75
Upper HD1 TRP 51 - HB2 LYS+ 55 8.25
Upper HD1 TRP 51 - HB3 LYS+ 55 8.25
Upper HG13 ILE 19 - HB THR 95 13.25
Upper HA LYS+ 20 - HB2 PRO 31 9.75
Upper HN SER 69 - QD1 LEU 74 9.25
Upper QD1 LEU 23 - HH2 TRP 51 15.00
Upper QG2 THR 39 - HB THR 79 6.25
Upper QG2 THR 39 - QG2 THR 79 6.25
Upper QD1 LEU 23 - QG2 VAL 99 9.50
Upper QG1 VAL 47 - HE3 TRP 51 5.50
Upper QG1 VAL 40 - HA ASN 76 3.00
Upper QD1 LEU 67 - QD1 LEU 74 10.75
Upper QE PHE 21 - QD1 LEU 43 10.00
Upper QD1 ILE 68 - HA VAL 73 9.25
Upper HG2 GLU- 18 - QB ALA 33 8.25
Upper QD PHE 21 - QG2 ILE 29 10.75
Upper QG2 ILE 19 - QE PHE 34 15.25
Upper QG2 ILE 48 - HB THR 61 5.00
Upper QD1 ILE 29 - HE3 TRP 51 4.50
Upper QD1 ILE 29 - HA TRP 51 4.50
Upper QD1 ILE 29 - HD2 PRO 52 4.00
Upper QD1 ILE 29 - HA VAL 47 0.00
Upper QD1 ILE 19 - QD PHE 34 15.25
Upper QD1 ILE 48 - HN THR 61 5.00
Upper QD1 ILE 48 - HA THR 61 5.00
Upper QD1 ILE 48 - QG2 THR 61 5.00
Upper HA VAL 65 - QD1 ILE 101 2.50
Upper HG2 GLU- 45 - QG2 VAL 62 6.50
Upper HB3 GLU- 18 - QG1 VAL 94 13.25
Upper QD2 LEU 67 - QD2 LEU 74 10.75
Upper QD2 LEU 67 - QD1 LEU 74 10.75
Upper QE PHE 21 - QD1 LEU 67 5.00
Upper QD PHE 21 - QD1 LEU 67 5.00
Upper HB3 SER 69 - QD2 LEU 74 9.25
Upper QD1 LEU 67 - QD2 LEU 74 10.75
Upper QD1 ILE 48 - HA VAL 62 5.00
Upper QG2 VAL 40 - QE TYR 83 3.00
Upper HB2 PHE 21 - QG2 VAL 99 8.50
Upper QD1 LEU 23 - QG1 VAL 99 9.50
Upper QD1 ILE 19 - HB THR 95 13.25
Upper QD2 LEU 43 - HB3 LEU 67 7.00
Upper QD2 LEU 43 - HB2 LEU 67 7.00
Upper QG2 VAL 47 - HE3 TRP 51 5.50
Upper QD1 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HD2 PRO 52 11.50
Upper QD2 LEU 23 - HZ2 TRP 51 15.00
Upper QD2 LEU 23 - HH2 TRP 51 15.00
Upper QD2 LEU 23 - HZ3 TRP 51 15.00
Upper HB2 SER 69 - QD2 LEU 74 9.25
Upper HB2 SER 69 - QD1 LEU 74 9.25
Upper QD1 LEU 17 - HD3 ARG+ 84 5.00
Upper QD1 ILE 68 - HB2 HIS+ 98 16.75
Upper QD1 ILE 68 - HB3 HIS+ 98 16.75
Upper HB2 PRO 59 - QD1 ILE 101 10.00
Upper HB3 PRO 59 - QD1 ILE 101 10.00
Upper QG2 ILE 19 - HG3 MET 97 3.50
Upper HG2 GLU- 18 - QG1 VAL 94 13.25
Upper HG2 GLU- 18 - QG2 VAL 94 13.25
Upper HG3 GLU- 45 - QG2 VAL 62 6.50
Upper HB3 PRO 31 - QG2 VAL 94 6.00
Upper HB2 PRO 31 - QG2 VAL 94 6.00
Upper HH2 TRP 51 - QD1 ILE 101 3.00
Upper QD1 ILE 19 - HB3 PHE 34 15.25
Upper QD1 ILE 29 - HH2 TRP 51 4.50
Upper QD PHE 21 - QD1 ILE 29 10.75
Upper QD1 ILE 29 - HZ3 TRP 51 4.50
Upper HA ILE 19 - QG2 THR 95 13.25
Upper HB2 PHE 34 - QD1 LEU 43 9.00
Upper QG2 THR 38 - HN ALA 42 3.75
Upper QG2 THR 46 - HN GLU- 50 3.75
Upper HB2 GLU- 18 - QG1 VAL 94 13.25
Upper HB2 GLU- 18 - QG2 VAL 94 13.25
Upper QD1 LEU 74 - QE TYR 83 6.50
Upper QD PHE 21 - QG2 THR 46 2.50
Upper HB3 PHE 21 - QG2 VAL 99 8.50
Upper QG2 VAL 40 - HA ASN 76 3.00
Upper QE PHE 34 - QD2 LEU 43 9.00
Upper HZ PHE 21 - QD2 LEU 43 10.00
Upper QD PHE 21 - QD2 LEU 67 5.00
Upper QG2 ILE 19 - HB THR 95 13.25
Upper QG2 ILE 19 - QG2 THR 95 13.25
Upper QG2 ILE 19 - HG2 MET 97 3.50
Upper QG2 VAL 40 - QD1 LEU 74 4.00
Upper HB3 SER 69 - QD1 LEU 74 9.25
Upper HG3 GLU- 18 - QB ALA 33 8.25
Upper QG2 THR 38 - QB ALA 42 3.75
Upper HB2 PHE 34 - QG2 THR 38 6.25
Upper HB3 PHE 34 - QG2 THR 38 6.25
Upper HB3 PHE 34 - QD1 LEU 43 9.00
Upper HB2 ARG+ 22 - QG2 THR 96 3.50
Upper HB3 ARG+ 22 - QG2 THR 96 3.50
Upper QD2 LEU 23 - HD3 PRO 52 11.50
Upper QD1 ILE 29 - HD3 PRO 52 4.00
Upper HN GLN 16 - QB ALA 33 3.25
Upper QD2 LEU 17 - HD3 ARG+ 84 5.00
Upper QD1 ILE 19 - QE PHE 34 15.25
Upper QG2 ILE 19 - HN PHE 34 15.25
Upper HD3 PRO 59 - QG2 ILE 101 10.00
Upper HD3 PRO 59 - QD1 ILE 101 10.00
Upper HD2 PRO 59 - QG2 ILE 101 10.00
Upper HD2 PRO 59 - QD1 ILE 101 10.00
Upper HB2 PRO 59 - QG2 ILE 101 10.00
Upper HB3 PRO 59 - QG2 ILE 101 10.00
Upper QG2 THR 39 - HA THR 79 6.25
Upper HB THR 39 - QG2 THR 79 6.25
Upper QD1 ILE 48 - HB VAL 62 5.00
Upper HZ PHE 34 - QG2 THR 46 1.00
Upper QE PHE 34 - QG2 THR 46 1.00
Upper QG1 VAL 40 - QD1 LEU 74 4.00
Upper QD1 ILE 19 - HB2 PHE 34 15.25
Upper QG1 VAL 40 - QE TYR 83 3.00
Upper HN LYS+ 66 - QD1 ILE 101 4.25
Upper QG2 VAL 62 - HD21 ASN 76 4.00
Upper QG1 VAL 40 - QD2 LEU 74 4.00
Upper HB3 PRO 31 - QG1 VAL 94 6.00
Upper HB2 PRO 31 - QG1 VAL 94 6.00
Upper HN LYS+ 66 - HN ILE 100 5.50
Upper HA ILE 68 - HN LEU 74 11.75
Upper HA VAL 65 - HN GLN 102 1.00
Upper HA PHE 21 - HN MET 97 4.50
Upper HA ILE 19 - HN THR 95 13.25
Upper HN LYS+ 20 - HA THR 96 8.00
Upper HN ILE 68 - HN HIS+ 98 16.75
Upper HN PHE 21 - HN ILE 29 10.75
Upper HA LYS+ 20 - HN LYS+ 32 5.75
Upper HN ILE 19 - HN LYS+ 32 7.25
Upper HN VAL 40 - HA THR 79 5.25
Upper HA LEU 67 - HN ILE 100 4.00
Upper HN LYS+ 20 - HN MET 97 4.50
Upper HN LEU 23 - HN SER 27 1.00
Upper HN LEU 23 - HA ASP- 28 1.50
Upper HN ILE 19 - HN PHE 34 15.25
Upper HN LEU 67 - HN LEU 74 10.75
Upper HN SER 69 - HA VAL 73 7.25
Upper HN LYS+ 66 - HA ILE 101 4.25
Upper HA ILE 68 - HN LYS+ 72 5.50
Upper HN LYS+ 20 - HN THR 95 8.00
Upper HN ARG+ 22 - HA HIS+ 98 8.75
Upper HN ARG+ 22 - HN VAL 99 11.50
Upper HN LEU 17 - HN PHE 34 2.25
Upper HN LEU 17 - HA PRO 35 0.50
Upper HN LYS+ 78 - QE TYR 83 6.75
Upper HN THR 38 - HB VAL 80 3.50
Upper HE1 TRP 51 - HN GLY 58 5.00
Upper HE1 TRP 51 - HA2 GLY 58 5.00
Upper HE1 TRP 51 - HB3 PRO 59 5.00
Upper HE1 TRP 51 - HB2 PRO 59 5.00
Upper HN PHE 21 - HB ILE 29 10.75
Upper HN LYS+ 20 - HB THR 95 8.00
Upper HN ILE 19 - QD PHE 34 15.25
Upper HN ARG+ 22 - HB VAL 99 11.50
Upper HB3 GLU- 18 - HN LYS+ 32 7.25
Upper HN ARG+ 22 - QG2 THR 96 3.50
Upper HN ILE 19 - QB ALA 33 10.50
Upper QG2 ILE 68 - HN HIS+ 98 16.75
Upper QG2 ILE 68 - HN LYS+ 72 5.50
Upper QG2 THR 38 - HN LEU 43 2.75
Upper HN SER 69 - QD2 LEU 74 9.25
Upper HE21 GLN 16 - QB ALA 33 3.25
Upper HE22 GLN 16 - QB ALA 33 3.25
Upper QG2 VAL 62 - HD22 ASN 76 4.00
Upper HN VAL 40 - QG2 THR 79 5.25
Upper QD1 ILE 19 - HN PHE 34 15.25
Upper QD1 ILE 48 - HN VAL 62 5.00
Upper QD PHE 21 - HB ILE 29 10.75
Upper HN GLU- 75 - QE TYR 83 3.50
Upper HA LEU 74 - QE TYR 83 6.50
Upper HG LEU 23 - HH2 TRP 51 15.00
Upper QE PHE 21 - HG LEU 43 10.00
Upper QE PHE 21 - QE PHE 34 0.00
Upper HG13 ILE 19 - QD PHE 34 15.25
Upper QD PHE 34 - QG2 THR 38 6.25
Upper QE PHE 34 - QG2 THR 38 6.25
Upper HZ2 TRP 51 - QD1 ILE 101 3.00
Upper QD2 LEU 74 - QE TYR 83 6.50
Upper QD2 LEU 74 - QD TYR 83 6.50
Upper QD1 LEU 74 - QD TYR 83 6.50
Upper QE PHE 34 - QD1 LEU 43 9.00
Upper QG2 ILE 19 - QD PHE 34 15.25
Upper QE PHE 21 - QG2 THR 46 2.50
Upper QE PHE 21 - QD2 LEU 67 5.00
Upper HZ PHE 21 - QD1 LEU 43 10.00
Upper QD1 LEU 23 - HZ3 TRP 51 15.00
Upper HZ3 TRP 51 - QD1 ILE 101 3.00
Upper QE PHE 21 - QD2 LEU 43 10.00
Upper QE2 GLN 16 - QB ALA 33 3.25
Upper QB LEU 17 - QD ARG+ 84 5.00
Upper QQD LEU 17 - QD ARG+ 84 5.00
Upper QD1 LEU 17 - HD2 ARG+ 84 5.00
Upper QD2 LEU 17 - HD2 ARG+ 84 5.00
Upper HA GLU- 18 - QQG VAL 94 13.25
Upper QB GLU- 18 - QB PRO 31 6.75
Upper HB2 GLU- 18 - HB2 PRO 31 6.75
Upper HB2 GLU- 18 - HB3 PRO 31 6.75
Upper QB GLU- 18 - HA VAL 94 13.25
Upper QB GLU- 18 - QQG VAL 94 13.25
Upper HB3 GLU- 18 - QG2 VAL 94 13.25
Upper QG GLU- 18 - QB PRO 31 6.75
Upper QG GLU- 18 - HA LYS+ 32 7.25
Upper QG GLU- 18 - QB ALA 33 8.25
Upper QG GLU- 18 - QQG VAL 94 13.25
Upper HG3 GLU- 18 - QG1 VAL 94 13.25
Upper HG3 GLU- 18 - QG2 VAL 94 13.25
Upper QG2 ILE 19 - QB MET 97 3.50
Upper QG1 ILE 19 - QD PHE 34 15.25
Upper QG1 ILE 19 - HB THR 95 13.25
Upper QG1 ILE 19 - QG2 THR 95 13.25
Upper HN LYS+ 20 - QQG VAL 94 3.25
Upper QB LYS+ 20 - HA PRO 31 9.75
Upper QB LYS+ 20 - QB PRO 31 9.75
Upper QB LYS+ 20 - QG PRO 31 9.75
Upper QB LYS+ 20 - QD PRO 31 9.75
Upper HB2 LYS+ 20 - HD2 PRO 31 9.75
Upper HB2 LYS+ 20 - HD3 PRO 31 9.75
Upper QB LYS+ 20 - QG2 THR 96 8.00
Upper QG LYS+ 20 - QB ASP- 28 11.25
Upper HG2 LYS+ 20 - HB2 ASP- 28 11.25
Upper HG2 LYS+ 20 - HB3 ASP- 28 11.25
Upper QG LYS+ 20 - HA THR 96 8.00
Upper QD LYS+ 20 - QB ASP- 28 11.25
Upper HD2 LYS+ 20 - HB2 ASP- 28 11.25
Upper HD2 LYS+ 20 - HB3 ASP- 28 11.25
Upper QE LYS+ 20 - QG2 THR 96 8.00
Upper HA PHE 21 - QQG VAL 99 8.50
Upper QB PHE 21 - HN ILE 29 10.75
Upper QB PHE 21 - HB ILE 29 10.75
Upper QB PHE 21 - QQG VAL 99 8.50
Upper HB2 PHE 21 - QG1 VAL 99 8.50
Upper HB3 PHE 21 - QG1 VAL 99 8.50
Upper QD PHE 21 - QQG VAL 47 3.00
Upper QD PHE 21 - QQD LEU 67 5.00
Upper QD PHE 21 - QB MET 97 4.50
Upper QD PHE 21 - QQG VAL 99 8.50
Upper QE PHE 21 - QB LEU 43 10.00
Upper QE PHE 21 - QQD LEU 43 10.00
Upper QE PHE 21 - QQG VAL 47 3.00
Upper QE PHE 21 - QQD LEU 67 5.00
Upper HZ PHE 21 - QB LEU 43 10.00
Upper HZ PHE 21 - QQD LEU 43 10.00
Upper HN ARG+ 22 - QQG VAL 99 11.50
Upper QB ARG+ 22 - QG2 THR 96 3.50
Upper QB ARG+ 22 - HA HIS+ 98 8.75
Upper QQD LEU 23 - QD1 ILE 29 0.75
Upper QQD LEU 23 - HA TRP 51 15.00
Upper QQD LEU 23 - QB TRP 51 15.00
Upper QQD LEU 23 - HE3 TRP 51 15.00
Upper QQD LEU 23 - HZ3 TRP 51 15.00
Upper QQD LEU 23 - HZ2 TRP 51 15.00
Upper QQD LEU 23 - HH2 TRP 51 15.00
Upper QQD LEU 23 - QG PRO 52 11.50
Upper QQD LEU 23 - QD PRO 52 11.50
Upper QD1 LEU 23 - HD2 PRO 52 11.50
Upper QD1 LEU 23 - HD3 PRO 52 11.50
Upper QQD LEU 23 - HN VAL 99 9.50
Upper QQD LEU 23 - HB VAL 99 9.50
Upper QQD LEU 23 - QQG VAL 99 9.50
Upper QD2 LEU 23 - QG1 VAL 99 9.50
Upper QD2 LEU 23 - QG2 VAL 99 9.50
Upper QD1 ILE 29 - QD PRO 52 4.00
Upper HA PRO 31 - QQG VAL 94 6.00
Upper QB PRO 31 - QQG VAL 94 6.00
Upper QG PRO 31 - QQG VAL 94 6.00
Upper QB PHE 34 - QG2 THR 38 6.25
Upper QB PHE 34 - QQD LEU 43 9.00
Upper HB2 PHE 34 - QD2 LEU 43 9.00
Upper HB3 PHE 34 - QD2 LEU 43 9.00
Upper QD PHE 34 - QQD LEU 43 9.00
Upper QE PHE 34 - QQD LEU 43 9.00
Upper HN THR 38 - QQG VAL 80 3.50
Upper HB THR 38 - QQG VAL 80 3.50
Upper QG2 THR 38 - QQD LEU 43 2.75
Upper HA THR 39 - QQG VAL 80 4.75
Upper QQG VAL 40 - QQD LEU 74 4.00
Upper QG2 VAL 40 - QD2 LEU 74 4.00
Upper QQG VAL 40 - HA ASN 76 3.00
Upper QQG VAL 40 - HN LYS+ 78 2.50
Upper QQG VAL 40 - HA THR 79 5.25
Upper QQG VAL 40 - HA VAL 80 3.00
Upper QQG VAL 40 - QD TYR 83 3.00
Upper QQG VAL 40 - QE TYR 83 3.00
Upper HG LEU 43 - QQD LEU 67 7.00
Upper QQD LEU 43 - QB LEU 67 7.00
Upper QD1 LEU 43 - HB2 LEU 67 7.00
Upper QD1 LEU 43 - HB3 LEU 67 7.00
Upper QQD LEU 43 - QQD LEU 67 7.00
Upper QG LYS+ 44 - HB VAL 62 3.50
Upper HN GLU- 45 - QQG VAL 62 6.50
Upper HA GLU- 45 - QQG VAL 62 6.50
Upper QG GLU- 45 - QQG VAL 62 6.50
Upper HG2 GLU- 45 - QG1 VAL 62 6.50
Upper HG3 GLU- 45 - QG1 VAL 62 6.50
Upper QG2 THR 46 - QB GLU- 50 3.75
Upper HA VAL 47 - QB TRP 51 5.50
Upper HB VAL 47 - QQD LEU 67 1.00
Upper QQG VAL 47 - HE3 TRP 51 5.50
Upper QQG VAL 47 - HZ3 TRP 51 5.50
Upper QQG VAL 47 - QQD LEU 67 1.00
Upper QD1 ILE 48 - QQG VAL 62 5.00
Upper HD1 TRP 51 - QB LYS+ 55 8.25
Upper HE1 TRP 51 - QB LYS+ 55 8.25
Upper HE1 TRP 51 - QG LYS+ 55 8.25
Upper HE1 TRP 51 - QA GLY 58 5.00
Upper HE1 TRP 51 - QB PRO 59 5.00
Upper HE1 TRP 51 - QG PRO 59 5.00
Upper HZ3 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QQG VAL 99 1.00
Upper HH2 TRP 51 - QG1 ILE 101 3.00
Upper QB PRO 59 - QG2 ILE 101 10.00
Upper QB PRO 59 - QD1 ILE 101 10.00
Upper QD PRO 59 - QD1 ILE 101 10.00
Upper HN LYS+ 60 - QQG VAL 65 1.00
Upper HN THR 61 - QQG VAL 65 2.50
Upper QQG VAL 62 - QD2 ASN 76 4.00
Upper QG1 VAL 62 - HD21 ASN 76 4.00
Upper QG1 VAL 62 - HD22 ASN 76 4.00
Upper QB LYS+ 66 - HB ILE 100 5.50
Upper QB LEU 67 - QB LEU 74 10.75
Upper QB LEU 67 - QQD LEU 74 10.75
Upper QQD LEU 67 - HA LEU 74 10.75
Upper QQD LEU 67 - QB LEU 74 10.75
Upper QQD LEU 67 - QQD LEU 74 10.75
Upper QQD LEU 67 - HA VAL 99 5.75
Upper QQD LEU 67 - HN ILE 100 4.00
Upper HN ILE 68 - QB HIS+ 98 16.75
Upper HA ILE 68 - QQD LEU 74 11.75
Upper HB ILE 68 - QB HIS+ 98 16.75
Upper QG1 ILE 68 - HA VAL 73 9.25
Upper QG1 ILE 68 - QB HIS+ 98 16.75
Upper HG12 ILE 68 - HB2 HIS+ 98 16.75
Upper HG12 ILE 68 - HB3 HIS+ 98 16.75
Upper QD1 ILE 68 - QB HIS+ 98 16.75
Upper HA SER 69 - QQD LEU 74 9.25
Upper QB SER 69 - QQD LEU 74 9.25
Upper QB SER 69 - QB MET 97 12.75
Upper HB2 SER 69 - HB2 MET 97 12.75
Upper HB3 SER 69 - HB2 MET 97 12.75
Upper QB SER 69 - QG MET 97 12.75
Upper HB2 SER 69 - HG2 MET 97 12.75
Upper HB3 SER 69 - HG2 MET 97 12.75
Upper QQD LEU 74 - QD TYR 83 6.50
Upper QQD LEU 74 - QE TYR 83 6.50
Upper HA LYS+ 78 - QB ASP- 82 9.00
Upper QB LYS+ 78 - QE TYR 83 6.75
Upper QG LYS+ 78 - QB ASP- 82 9.00
Upper HG2 LYS+ 78 - HB2 ASP- 82 9.00
Upper HG2 LYS+ 78 - HB3 ASP- 82 9.00
- at3g01050: write upl at3g01050.upl
Distance constraint file "at3g01050.upl" written, 1100 upper limits, 1100 assignments.
- at3g01050: read aco at3g01050_1215.aco
*** WARNING: Wrong name "HIST" for residue HIS+ 98.
Angle constraint file "at3g01050_1215.aco" read, 110 constraints for 110 angles.
- at3g01050: distance stat
Residue intra short med long
Total 315 288 157 340
- at3g01050: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 37 s, f = 4.41127.
Structure annealed in 37 s, f = 1.64977.
Structure annealed in 37 s, f = 1.15806.
Structure annealed in 36 s, f = 1.28778.
Structure annealed in 37 s, f = 1.30361.
Structure annealed in 37 s, f = 1.09546.
Structure annealed in 37 s, f = 2.04264.
Structure annealed in 37 s, f = 1.26128.
Structure annealed in 37 s, f = 1.29083.
Structure annealed in 37 s, f = 1.46488.
Structure annealed in 37 s, f = 1.97954.
Structure annealed in 36 s, f = 1.85954.
Structure annealed in 37 s, f = 1.45675.
Structure annealed in 36 s, f = 1.64729.
Structure annealed in 37 s, f = 1.24132.
Structure annealed in 37 s, f = 1.76760.
Structure annealed in 37 s, f = 1.56478.
Structure annealed in 37 s, f = 1.27021.
Structure annealed in 36 s, f = 1.59811.
Structure annealed in 36 s, f = 1.30335.
Structure annealed in 37 s, f = 1.29539.
Structure annealed in 37 s, f = 6.00790.
Structure annealed in 36 s, f = 1.74005.
Structure annealed in 36 s, f = 1.17831.
Structure annealed in 37 s, f = 1.65107.
Structure annealed in 36 s, f = 2.05946.
Structure annealed in 37 s, f = 2.03909.
Structure annealed in 37 s, f = 1.30137.
Structure annealed in 36 s, f = 7.30369.
Structure annealed in 37 s, f = 1.55894.
Structure annealed in 37 s, f = 2.82571.
Structure annealed in 36 s, f = 1.96794.
Structure annealed in 37 s, f = 1.78208.
Structure annealed in 37 s, f = 1.61314.
Structure annealed in 37 s, f = 1.88688.
Structure annealed in 37 s, f = 2.19968.
Structure annealed in 37 s, f = 1.28011.
Structure annealed in 37 s, f = 1.15352.
Structure annealed in 37 s, f = 1.44371.
Structure annealed in 36 s, f = 1.65429.
Structure annealed in 37 s, f = 1.46011.
Structure annealed in 36 s, f = 1.44438.
Structure annealed in 36 s, f = 1.32905.
Structure annealed in 37 s, f = 1.62301.
Structure annealed in 36 s, f = 1.37079.
Structure annealed in 37 s, f = 1.45422.
Structure annealed in 36 s, f = 1.73278.
Structure annealed in 36 s, f = 1.21805.
Structure annealed in 37 s, f = 1.29821.
Structure annealed in 37 s, f = 1.57756.
Structure annealed in 37 s, f = 1.13841.
Structure annealed in 37 s, f = 1.13894.
Structure annealed in 36 s, f = 1.53671.
Structure annealed in 37 s, f = 1.59171.
Structure annealed in 37 s, f = 1.37198.
Structure annealed in 37 s, f = 2.07349.
Structure annealed in 36 s, f = 1.66118.
Structure annealed in 36 s, f = 1.19619.
Structure annealed in 37 s, f = 1.71703.
Structure annealed in 36 s, f = 1.74705.
Structure annealed in 36 s, f = 1.38768.
Structure annealed in 36 s, f = 1.29835.
Structure annealed in 38 s, f = 3.00124.
Structure annealed in 37 s, f = 1.66149.
Structure annealed in 36 s, f = 1.35866.
Structure annealed in 37 s, f = 7.74195.
Structure annealed in 37 s, f = 1.27855.
Structure annealed in 36 s, f = 1.32426.
Structure annealed in 36 s, f = 1.50824.
Structure annealed in 37 s, f = 1.42922.
Structure annealed in 37 s, f = 1.45700.
Structure annealed in 36 s, f = 1.76851.
Structure annealed in 37 s, f = 1.69908.
Structure annealed in 37 s, f = 1.29769.
Structure annealed in 37 s, f = 1.20408.
Structure annealed in 37 s, f = 1.48330.
Structure annealed in 36 s, f = 1.50850.
Structure annealed in 37 s, f = 1.49166.
Structure annealed in 37 s, f = 1.54081.
Structure annealed in 36 s, f = 2.12004.
Structure annealed in 36 s, f = 2.06074.
Structure annealed in 37 s, f = 12.1821.
Structure annealed in 37 s, f = 1.21750.
Structure annealed in 37 s, f = 1.73809.
Structure annealed in 37 s, f = 1.58024.
Structure annealed in 37 s, f = 1.49046.
Structure annealed in 37 s, f = 1.22158.
Structure annealed in 36 s, f = 1.58152.
Structure annealed in 36 s, f = 1.59118.
Structure annealed in 36 s, f = 1.25496.
Structure annealed in 37 s, f = 1.35443.
Structure annealed in 36 s, f = 1.27309.
Structure annealed in 37 s, f = 1.62909.
Structure annealed in 36 s, f = 1.99543.
Structure annealed in 37 s, f = 1.58320.
Structure annealed in 37 s, f = 10.6145.
Structure annealed in 36 s, f = 2.12275.
Structure annealed in 36 s, f = 1.37561.
Structure annealed in 36 s, f = 1.66553.
Structure annealed in 37 s, f = 1.08801.
100 structures finished in 921 s (9 s/structure).
- at3g01050: overview structures=20 range=15..84,90..104 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 1.09 6 3.6 0.69 0 1.2 0.11 0 11.4 4.05
2 1.10 5 3.8 0.69 0 1.1 0.12 0 14.6 3.94
3 1.14 5 4.2 0.69 0 1.4 0.11 0 9.3 3.59
4 1.14 5 3.9 0.71 0 1.1 0.09 0 12.2 4.13
5 1.15 5 4.5 0.69 0 1.2 0.11 0 11.4 4.00
6 1.16 5 4.5 0.68 0 1.3 0.10 0 12.1 3.77
7 1.18 3 4.4 0.75 0 1.2 0.07 0 15.0 4.00
8 1.20 6 3.9 0.74 0 1.2 0.12 0 10.7 3.96
9 1.20 4 4.2 0.75 0 1.2 0.11 0 12.3 4.85
10 1.22 6 4.4 0.69 0 1.5 0.11 0 12.1 3.72
11 1.22 3 3.7 0.75 0 1.7 0.13 0 11.9 4.14
12 1.22 6 3.8 0.75 0 1.3 0.10 0 12.6 4.49
13 1.24 5 4.4 0.76 0 1.2 0.10 1 12.2 5.03
14 1.25 5 4.7 0.69 0 1.5 0.11 0 15.7 4.28
15 1.26 6 4.4 0.71 0 1.5 0.12 0 16.1 4.24
16 1.27 4 4.1 0.76 0 1.4 0.12 1 14.8 5.07
17 1.27 5 4.5 0.72 0 1.5 0.14 0 15.9 4.41
18 1.28 6 4.8 0.69 0 1.8 0.11 0 18.2 4.44
19 1.28 6 4.7 0.72 0 1.4 0.12 0 14.6 4.25
20 1.29 5 4.3 0.75 0 1.1 0.11 0 12.4 4.80
Ave 1.21 5 4.2 0.72 0 1.3 0.11 0 13.3 4.26
+/- 6.10E-02 1 0.3 0.03 0 0.2 0.01 0 2.2 0.41
Min 1.09 3 3.6 0.68 0 1.1 0.07 0 9.3 3.59
Max 1.29 6 4.8 0.76 0 1.8 0.14 1 18.2 5.07
Overview file "at3g01050.ovw" written.
DG coordinate file "at3g01050.cor" written, 20 conformers.
- at3g01050: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 68 18 2 0
2 69 16 1 2 (VAL 87, LYS+ 108)
3 70 13 5 0
4 67 18 1 2 (ALA 11, LYS+ 108)
5 68 15 5 0
6 64 21 3 0
7 68 15 4 1 (GLU- 109)
8 68 16 3 1 (VAL 87)
9 64 22 2 0
10 65 21 2 0
11 65 14 6 3 (VAL 13, VAL 65, THR 106)
12 67 17 2 2 (ALA 11, GLU- 107)
13 65 18 4 1 (GLU- 109)
14 65 22 1 0
15 69 16 1 2 (VAL 13, VAL 87)
16 66 19 2 1 (LYS+ 108)
17 67 19 2 0
18 64 22 1 1 (LYS+ 108)
19 67 20 1 0
20 67 18 2 1 (SER 88)
all 76% 20% 3% 1%
Postscript file "ramachandran.ps" written.
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