___________________________________________________________________
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, 117 residues.
- at3g01050: peakcheck peaks=c13no_22,n15no_22,c13no_ar_20 prot=at3g01050_final
------------------------------------------------------------
Peak list : c13no_22
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts.
- peakcheck: read peaks c13no_22
Peak list "c13no_22.peaks" read, 1899 peaks, 1247 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
CD LYS+ 44 21.482 25.400 33.500
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+ 108 29.224 20.900 26.440
CD LYS+ 110 38.000 25.400 33.500
CE MET 118 19.584 13.000 19.200
HB3 CYS 121 4.286 1.350 3.940
CB VAL 122 28.064 29.020 41.900
CA MET 126 60.135 51.580 59.700
10 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 VAL 13 0.844 0.839 0.030 10
HB3 HIS+ 14 3.025 3.022 0.033 3
HG3 GLN 16 2.205 2.217 0.032 2
HB3 GLU- 18 1.773 1.768 0.036 9
HE3 LYS+ 20 2.742 2.757 0.031 9
HB3 PHE 21 2.724 2.737 0.040 4
HB3 PRO 35 2.306 2.300 0.227 4
QG2 ILE 48 0.683 0.716 0.042 15
CB SER 49 63.023 63.044 0.515 2
HB3 SER 49 4.148 4.061 0.087 2
HA1 GLY 58 2.637 2.225 0.532 10
HB2 PRO 59 1.831 1.845 0.031 3
QG2 THR 61 1.118 1.111 0.036 8
HG2 GLU- 64 2.188 2.279 0.113 6
HG3 GLU- 64 2.148 2.056 0.130 8
HA GLU- 75 4.262 4.263 0.035 3
CB GLU- 75 31.411 31.346 1.020 6
HB3 GLU- 75 2.094 2.015 0.085 7
HB3 ASN 76 2.841 2.872 0.031 3
QD2 LEU 90 0.815 0.836 0.032 5
QG2 VAL 99 0.958 0.951 0.032 15
HB2 LYS+ 110 2.087 2.122 0.035 1
HB3 PRO 112 2.273 2.277 0.034 3
HG2 PRO 112 2.220 2.243 0.362 14
HB2 PRO 116 1.933 1.953 0.036 4
HB3 MET 118 2.006 1.997 0.039 2
HB2 ASN 119 2.782 2.797 0.033 6
27 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
43 1 0.039 HG2 PRO 112
78 2 0.032 QG2 VAL 99
97 2 -0.087 HB3 SER 49
97 3 0.515 CB SER 49
290 2 -0.030 QG2 VAL 13
300 1 0.102 HG3 GLU- 64
300 2 -0.036 QG2 THR 61
364 2 -0.087 HB3 SER 49
364 3 -0.473 CB SER 49
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
1054 2 -0.035 HA GLU- 75
1158 1 0.032 QG2 ILE 48
1311 1 0.083 HG2 PRO 112
1312 1 -0.204 HG2 PRO 112
1451 2 0.153 HA1 GLY 58
1452 2 -0.420 HA1 GLY 58
1458 1 0.532 HA1 GLY 58
1458 2 -0.034 HA1 GLY 58
1459 2 -0.415 HA1 GLY 58
1466 1 -0.413 HA1 GLY 58
1467 1 -0.412 HA1 GLY 58
1467 2 -0.417 HA1 GLY 58
1469 2 -0.412 HA1 GLY 58
1668 2 0.031 HE3 LYS+ 20
1760 2 0.040 HB3 PHE 21
1779 2 -0.031 HB2 ASN 119
1781 2 0.033 HB2 ASN 119
1800 1 0.042 QG2 ILE 48
1801 2 -0.089 HG3 GLU- 64
1802 2 0.090 HG2 GLU- 64
1803 2 -0.093 HG3 GLU- 64
1804 1 0.101 HG2 GLU- 64
1804 2 -0.096 HG3 GLU- 64
1805 1 -0.121 HG3 GLU- 64
1805 2 0.130 HG3 GLU- 64
1806 1 -0.121 HG3 GLU- 64
1806 2 -0.092 HG3 GLU- 64
1939 2 0.032 HG3 GLN 16
1998 2 -0.039 HB3 MET 118
2019 2 0.035 HB2 LYS+ 110
2021 2 -0.031 HB2 PRO 59
2034 1 0.216 HB3 PRO 35
2034 2 -0.199 HB3 PRO 35
2035 1 0.291 HG2 PRO 112
2035 2 -0.085 HB3 GLU- 75
2035 3 1.020 CB GLU- 75
2044 1 -0.227 HB3 PRO 35
2044 2 0.187 HB3 PRO 35
2048 1 -0.253 HG2 PRO 112
2069 2 0.036 HB2 PRO 116
2104 2 -0.034 HB3 PRO 112
2144 2 -0.036 HB3 GLU- 18
2177 2 0.033 HB3 HIS+ 14
2211 2 -0.079 HB3 GLU- 75
2211 3 -0.895 CB GLU- 75
2222 1 -0.081 HB3 GLU- 75
2222 2 -0.079 HB3 GLU- 75
2222 3 -0.896 CB GLU- 75
2539 2 -0.294 HG2 PRO 112
2546 1 0.361 HG2 PRO 112
2546 2 -0.082 HG2 PRO 112
2547 1 0.362 HG2 PRO 112
2547 2 -0.141 HG2 PRO 112
2851 1 0.037 QG2 ILE 48
2941 2 0.032 QD2 LEU 90
3307 1 0.150 HG2 PRO 112
3339 2 0.090 HG2 GLU- 64
3389 2 0.032 QD2 LEU 90
3392 1 -0.050 HG2 PRO 112
3465 1 -0.406 HA1 GLY 58
3580 2 -0.033 HB3 GLU- 75
3580 3 0.764 CB GLU- 75
3606 3 0.841 CB GLU- 75
3667 2 0.031 HB3 ASN 76
3670 2 0.031 HB3 ASN 76
3767 1 0.046 HG2 PRO 112
3805 2 0.033 QG2 ILE 48
3806 2 0.033 QG2 ILE 48
3888 1 0.113 HG2 GLU- 64
3888 2 0.091 HG2 GLU- 64
3891 2 -0.080 HB3 GLU- 75
3891 3 -0.895 CB GLU- 75
90 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no_22
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts.
- peakcheck: read peaks n15no_22
*** WARNING: Assignment of peak 400 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
*** WARNING: Assignment of peak 1238 not found in chemical shift list.
Peak list "n15no_22.peaks" read, 1157 peaks, 788 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
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
HB3 PRO 35 2.306 2.104 0.202 1
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
QG2 ILE 48 0.683 0.712 0.032 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 TRP 51 3.055 3.023 0.032 1
HA1 GLY 58 2.637 2.271 0.526 6
HA LYS+ 63 4.101 4.066 0.044 2
HG2 GLU- 64 2.188 2.299 0.120 3
HG3 GLU- 64 2.148 2.025 0.130 3
N VAL 65 118.564 118.564 11.289 7
HN VAL 65 7.566 7.567 1.510 9
HA VAL 65 4.271 4.182 0.090 3
HA ILE 68 4.997 4.957 0.041 3
HA SER 69 4.984 4.957 0.084 3
HB3 GLU- 75 2.094 2.021 0.078 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.180 0.271 10
HN LYS+ 117 8.199 8.203 0.032 15
23 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
23 1 -0.090 HA VAL 65
23 2 1.510 HN VAL 65
23 3 11.289 N VAL 65
37 1 -0.041 HA ILE 68
45 1 -0.089 HA VAL 65
71 1 -0.032 HA MET 97
90 1 -0.202 HB3 PRO 35
171 1 -0.032 HB3 TRP 51
281 1 -0.069 HB3 GLU- 75
333 1 -0.266 HG2 PRO 112
336 1 0.137 HG2 PRO 112
337 1 -0.045 HG2 PRO 112
345 1 -0.262 HG2 PRO 112
347 1 -0.035 HG2 PRO 112
349 1 0.130 HG2 PRO 112
360 1 0.135 HG2 PRO 112
363 1 -0.051 HG2 PRO 112
364 2 -0.032 HN LYS+ 117
369 1 -0.271 HG2 PRO 112
371 1 0.138 HG2 PRO 112
393 1 -0.078 HB3 GLU- 75
452 2 0.038 HN GLU- 109
526 1 -0.039 HA PRO 31
594 1 -0.038 HA LEU 43
665 1 -0.033 HA ILE 68
680 1 -0.112 HG3 GLU- 64
732 1 -0.082 HB3 SER 49
745 1 -0.077 HA VAL 65
748 1 0.120 HG2 GLU- 64
800 1 -0.032 HB THR 24
888 1 -0.123 HG3 GLU- 64
889 1 0.111 HG2 GLU- 64
921 1 -0.087 HB3 SER 49
941 1 -0.526 HA1 GLY 58
946 1 -0.319 HA1 GLY 58
952 1 0.032 QG2 ILE 48
1039 1 -0.130 HG3 GLU- 64
1042 1 0.106 HG2 GLU- 64
1061 1 -0.429 HA1 GLY 58
1062 1 0.145 HA1 GLY 58
1078 1 -0.084 HA SER 69
1114 1 0.159 HA1 GLY 58
1115 1 -0.413 HA1 GLY 58
1150 1 -0.034 HA GLU- 45
1154 1 -0.044 HA LYS+ 63
1157 1 -0.040 HA ILE 68
1163 1 -0.030 HA LYS+ 20
1171 1 -0.038 HA LEU 43
48 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13no_ar_20
Proton list: at3g01050_final
- peakcheck: read prot at3g01050_final unknown=warn
Chemical shift list "at3g01050_final.prot" read, 1164 chemical shifts.
- peakcheck: read peaks c13no_ar_20
Peak list "c13no_ar_20.peaks" read, 241 peaks, 83 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
0 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
0 deviations larger than tolerance.
- at3g01050: read prot ./at3g01050_final.prot
Chemical shift list "./at3g01050_final.prot" read, 1164 chemical shifts.
- at3g01050: read peaks ./c13no_22.peaks assigned integrated
Peak list "./c13no_22.peaks" read, 1243 peaks, 1243 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 1243 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 VAL 13 0.844 0.839 0.030 10
HB3 HIS+ 14 3.025 3.022 0.033 3
HG3 GLN 16 2.205 2.217 0.032 2
HB3 GLU- 18 1.773 1.768 0.036 9
HE3 LYS+ 20 2.742 2.757 0.031 9
HB3 PHE 21 2.724 2.737 0.040 4
HB3 PRO 35 2.306 2.300 0.227 4
QG2 ILE 48 0.683 0.716 0.042 15
CB SER 49 63.023 63.044 0.515 2
HB3 SER 49 4.148 4.061 0.087 2
HA1 GLY 58 2.637 2.225 0.532 10
HB2 PRO 59 1.831 1.845 0.031 3
QG2 THR 61 1.118 1.111 0.036 8
HG2 GLU- 64 2.188 2.278 0.101 4
HG3 GLU- 64 2.148 2.056 0.130 8
HA GLU- 75 4.262 4.248 0.035 2
CB GLU- 75 31.411 32.175 1.020 5
HB3 GLU- 75 2.094 2.015 0.085 6
HB3 ASN 76 2.841 2.872 0.031 3
QD2 LEU 90 0.815 0.836 0.032 5
QG2 VAL 99 0.958 0.951 0.032 15
HB2 LYS+ 110 2.087 2.122 0.035 1
HB3 PRO 112 2.273 2.277 0.034 3
HG2 PRO 112 2.220 2.243 0.362 14
HB2 PRO 116 1.933 1.953 0.036 4
HB3 MET 118 2.006 1.997 0.039 2
HB2 ASN 119 2.782 2.797 0.033 6
27 shifts with spread larger than tolerance.
- at3g01050: caliba bb=6.9E+06 dmax=5.5
Calibration class: backbone
314 of 1243 peaks, 314 of 1243 assignments selected.
Calibration function: 6.90E+06 * 1/d**6
273 upper limits added, 0 at lower, 0 at upper limit, average 3.90 A.
Calibration class: side-chain
419 of 1243 peaks, 419 of 1243 assignments selected.
419 of 1243 peaks, 419 of 1243 assignments selected.
Calibration function: 1.20E+06 * 1/d**4
301 upper limits added, 8 at lower, 73 at upper limit, average 4.61 A.
Calibration class: methyl
510 of 1243 peaks, 510 of 1243 assignments selected.
Calibration function: 3.99E+05 * 1/d**4
463 upper limits added, 1 at lower, 98 at upper limit, average 5.72 A.
- at3g01050: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 1037 upper limits, 1037 assignments.
- at3g01050: distance delete
1037 distance constraints deleted.
- at3g01050: read peaks ./n15no_22.peaks assigned integrated
*** WARNING: Assignment of peak 400 not found in chemical shift list.
*** WARNING: Assignment of peak 783 not found in chemical shift list.
Peak list "./n15no_22.peaks" read, 726 peaks, 726 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 726 peaks set.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
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
HB3 PRO 35 2.306 2.104 0.202 1
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
QG2 ILE 48 0.683 0.712 0.032 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 TRP 51 3.055 3.023 0.032 1
HA1 GLY 58 2.637 2.271 0.526 6
HA LYS+ 63 4.101 4.066 0.044 2
HG2 GLU- 64 2.188 2.299 0.120 3
HG3 GLU- 64 2.148 2.025 0.130 3
N VAL 65 118.564 118.564 11.289 7
HN VAL 65 7.566 7.567 1.510 9
HA VAL 65 4.271 4.182 0.090 3
HA ILE 68 4.997 4.957 0.041 3
HA SER 69 4.984 4.900 0.084 1
HB3 GLU- 75 2.094 2.021 0.078 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.180 0.271 10
HN LYS+ 117 8.199 8.203 0.032 15
23 shifts with spread larger than tolerance.
- at3g01050: caliba bb=8.0E+06 dmax=5.5
Calibration class: backbone
510 of 726 peaks, 510 of 726 assignments selected.
Calibration function: 8.00E+06 * 1/d**6
398 upper limits added, 0 at lower, 0 at upper limit, average 3.82 A.
Calibration class: side-chain
120 of 726 peaks, 120 of 726 assignments selected.
120 of 726 peaks, 120 of 726 assignments selected.
Calibration function: 1.39E+06 * 1/d**4
111 upper limits added, 1 at lower, 51 at upper limit, average 5.10 A.
Calibration class: methyl
96 of 726 peaks, 96 of 726 assignments selected.
Calibration function: 4.63E+05 * 1/d**4
96 upper limits added, 0 at lower, 27 at upper limit, average 5.89 A.
- at3g01050: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 605 upper limits, 605 assignments.
- at3g01050: distance delete
605 distance constraints deleted.
- at3g01050: atom shift check
Atom Residue Shift Median Deviation Peaks
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
HB3 PRO 35 2.306 2.104 0.202 1
HA LEU 43 3.738 3.700 0.038 2
HA GLU- 45 3.869 3.844 0.034 3
QG2 ILE 48 0.683 0.712 0.032 2
HB3 SER 49 4.148 4.063 0.087 2
HB3 TRP 51 3.055 3.023 0.032 1
HA1 GLY 58 2.637 2.271 0.526 6
HA LYS+ 63 4.101 4.066 0.044 2
HG2 GLU- 64 2.188 2.299 0.120 3
HG3 GLU- 64 2.148 2.025 0.130 3
N VAL 65 118.564 118.564 11.289 7
HN VAL 65 7.566 7.567 1.510 9
HA VAL 65 4.271 4.182 0.090 3
HA ILE 68 4.997 4.957 0.041 3
HA SER 69 4.984 4.900 0.084 1
HB3 GLU- 75 2.094 2.021 0.078 2
HA MET 97 4.970 4.953 0.032 2
HN GLU- 109 8.350 8.344 0.038 6
HG2 PRO 112 2.220 2.180 0.271 10
HN LYS+ 117 8.199 8.203 0.032 15
23 shifts with spread larger than tolerance.
- at3g01050: read peaks ./c13no_ar_20.peaks assigned integrated
Peak list "./c13no_ar_20.peaks" read, 83 peaks, 83 assignments.
- at3g01050: peaks set volume=abs(volume)
Volume of 83 peaks set.
- at3g01050: caliba bb=1.0E+07 dmax=6.0
Calibration class: backbone
1 of 83 peaks, 1 of 83 assignments selected.
Calibration function: 1.00E+07 * 1/d**6
0 upper limits added.
Calibration class: side-chain
60 of 83 peaks, 60 of 83 assignments selected.
60 of 83 peaks, 60 of 83 assignments selected.
Calibration function: 1.74E+06 * 1/d**4
47 upper limits added, 0 at lower, 27 at upper limit, average 7.22 A.
Calibration class: methyl
22 of 83 peaks, 22 of 83 assignments selected.
Calibration function: 5.79E+05 * 1/d**4
22 upper limits added, 0 at lower, 16 at upper limit, average 8.73 A.
- at3g01050: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 69 upper limits, 69 assignments.
- at3g01050: distance delete
69 distance constraints deleted.
- at3g01050: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 1037 upper limits, 1037 assignments.
- at3g01050: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 605 upper limits, 605 assignments.
- at3g01050: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 69 upper limits, 69 assignments.
- at3g01050: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HA1 GLY 30 - HA PRO 31 3.98 4.34 4.77
Upper HA1 GLY 58 - HB2 PRO 59 3.83 4.97 6.57
Number of modified constraints: 800
- at3g01050: write upl at3g01050.upl
Distance constraint file "at3g01050.upl" written, 800 upper limits, 800 assignments.
- at3g01050: read aco at3g01050.aco
Angle constraint file "at3g01050.aco" read, 120 constraints for 120 angles.
- at3g01050: distance stat
Residue intra short med long
Total 173 249 149 229
- at3g01050: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 47 s, f = 50.1955.
Structure annealed in 45 s, f = 1.02178.
Structure annealed in 47 s, f = 0.953277.
Structure annealed in 45 s, f = 0.941802.
Structure annealed in 46 s, f = 0.634729.
Structure annealed in 45 s, f = 40.3276.
Structure annealed in 45 s, f = 3.99748.
Structure annealed in 46 s, f = 0.654665.
Structure annealed in 45 s, f = 0.757428.
Structure annealed in 46 s, f = 6.05616.
Structure annealed in 46 s, f = 3.14529.
Structure annealed in 45 s, f = 0.640738.
Structure annealed in 45 s, f = 1.04430.
Structure annealed in 46 s, f = 0.784519.
Structure annealed in 46 s, f = 1.16141.
Structure annealed in 46 s, f = 1.79918.
Structure annealed in 47 s, f = 1.71769.
Structure annealed in 46 s, f = 1.92957.
Structure annealed in 45 s, f = 1.91760.
Structure annealed in 49 s, f = 0.558298.
Structure annealed in 48 s, f = 0.569777.
Structure annealed in 47 s, f = 0.539689.
Structure annealed in 46 s, f = 31.0696.
Structure annealed in 48 s, f = 30.2851.
Structure annealed in 45 s, f = 7.20758.
Structure annealed in 45 s, f = 0.788588.
Structure annealed in 45 s, f = 27.3412.
Structure annealed in 46 s, f = 2.72925.
Structure annealed in 47 s, f = 1.69762.
Structure annealed in 46 s, f = 0.532752.
Structure annealed in 45 s, f = 27.3855.
Structure annealed in 46 s, f = 0.419512.
Structure annealed in 45 s, f = 1.26065.
Structure annealed in 47 s, f = 29.3455.
Structure annealed in 47 s, f = 0.511947.
Structure annealed in 46 s, f = 1.02288.
Structure annealed in 46 s, f = 10.4459.
Structure annealed in 46 s, f = 1.12359.
Structure annealed in 47 s, f = 0.836349.
Structure annealed in 45 s, f = 1.84115.
Structure annealed in 46 s, f = 1.82844.
Structure annealed in 48 s, f = 21.5132.
Structure annealed in 47 s, f = 0.713786.
Structure annealed in 46 s, f = 0.925870.
Structure annealed in 46 s, f = 0.916647.
Structure annealed in 46 s, f = 0.535040.
Structure annealed in 47 s, f = 1.06800.
Structure annealed in 46 s, f = 0.628372.
Structure annealed in 46 s, f = 28.5557.
Structure annealed in 45 s, f = 0.833575.
Structure annealed in 46 s, f = 1.58799.
Structure annealed in 48 s, f = 4.00475.
Structure annealed in 46 s, f = 31.3187.
Structure annealed in 46 s, f = 0.893731.
Structure annealed in 45 s, f = 0.609883.
Structure annealed in 46 s, f = 0.787037.
Structure annealed in 46 s, f = 1.51190.
Structure annealed in 46 s, f = 1.07463.
Structure annealed in 46 s, f = 0.815949.
Structure annealed in 46 s, f = 1.04423.
Structure annealed in 47 s, f = 1.01554.
Structure annealed in 47 s, f = 61.5547.
Structure annealed in 46 s, f = 22.5255.
Structure annealed in 46 s, f = 0.886007.
Structure annealed in 46 s, f = 27.0138.
Structure annealed in 45 s, f = 0.874250.
Structure annealed in 46 s, f = 0.610423.
Structure annealed in 45 s, f = 0.913260.
Structure annealed in 46 s, f = 22.0958.
Structure annealed in 46 s, f = 21.0201.
Structure annealed in 46 s, f = 1.05718.
Structure annealed in 47 s, f = 0.739871.
Structure annealed in 46 s, f = 0.997814.
Structure annealed in 46 s, f = 0.806354.
Structure annealed in 46 s, f = 0.884857.
Structure annealed in 49 s, f = 30.6299.
Structure annealed in 46 s, f = 0.821051.
Structure annealed in 47 s, f = 0.934710.
Structure annealed in 45 s, f = 0.810217.
Structure annealed in 46 s, f = 9.57228.
Structure annealed in 47 s, f = 0.950143.
Structure annealed in 45 s, f = 1.70217.
Structure annealed in 49 s, f = 0.603193.
Structure annealed in 48 s, f = 0.756556.
Structure annealed in 45 s, f = 0.617840.
Structure annealed in 45 s, f = 0.920411.
Structure annealed in 46 s, f = 1.74323.
Structure annealed in 47 s, f = 0.855057.
Structure annealed in 46 s, f = 1.50885.
Structure annealed in 46 s, f = 0.858535.
Structure annealed in 46 s, f = 0.863407.
Structure annealed in 46 s, f = 22.4764.
Structure annealed in 46 s, f = 0.797439.
Structure annealed in 46 s, f = 42.3211.
Structure annealed in 47 s, f = 0.571223.
Structure annealed in 46 s, f = 0.876909.
Structure annealed in 46 s, f = 25.1667.
Structure annealed in 46 s, f = 0.616559.
Structure annealed in 46 s, f = 0.913568.
Structure annealed in 46 s, f = 51.4956.
100 structures finished in 10312 s (103 s/structure).
- at3g01050: overview structures=20 range=10..108 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 0.42 1 2.0 0.25 0 1.2 0.09 0 20.3 4.17
2 0.51 1 2.2 0.27 1 1.4 0.23 0 11.7 2.13
3 0.53 2 2.6 0.34 0 1.5 0.08 0 19.3 3.33
4 0.54 2 2.4 0.34 0 1.3 0.11 0 13.1 2.42
5 0.54 3 2.8 0.34 0 0.9 0.10 0 11.1 1.93
6 0.56 1 2.5 0.26 0 1.7 0.18 0 19.8 3.44
7 0.57 3 2.4 0.38 0 1.0 0.10 0 21.1 4.00
8 0.57 2 2.4 0.34 0 1.6 0.12 0 17.2 1.63
9 0.60 2 2.4 0.34 0 1.6 0.17 0 16.6 2.65
10 0.61 4 2.7 0.35 0 1.1 0.10 0 13.5 1.78
11 0.61 2 2.6 0.39 0 1.1 0.09 0 14.5 3.17
12 0.62 2 2.6 0.34 0 1.8 0.11 0 19.0 3.78
13 0.62 2 2.5 0.38 0 1.5 0.11 0 11.2 1.87
14 0.63 2 2.6 0.40 0 1.2 0.09 1 18.9 5.44
15 0.63 1 3.3 0.26 0 1.9 0.13 0 23.7 2.89
16 0.64 4 2.5 0.28 1 1.2 0.20 0 18.0 4.17
17 0.65 3 2.6 0.39 0 1.3 0.10 0 9.8 1.56
18 0.71 3 2.6 0.37 0 2.0 0.14 0 22.8 4.18
19 0.74 3 3.1 0.38 0 1.5 0.11 0 13.5 2.11
20 0.76 4 3.2 0.31 0 2.0 0.11 0 22.9 3.91
Ave 0.60 2 2.6 0.34 0 1.4 0.12 0 16.9 3.03
+/- 7.76E-02 1 0.3 0.05 0 0.3 0.04 0 4.2 1.07
Min 0.42 1 2.0 0.25 0 0.9 0.08 0 9.8 1.56
Max 0.76 4 3.3 0.40 1 2.0 0.23 1 23.7 5.44
Overview file "at3g01050.ovw" written.
DG coordinate file "at3g01050.cor" written, 20 conformers.
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