03-Sep-2004 00:07:23
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
___________________________________________________________________
CYANA 1.0.6 (gnu-lam)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
___________________________________________________________________
cyana> cyana> cyana> - at3g51030: read lib /s/src/cyana-1.0.6/lib/cyana.lib
Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types.
- at3g51030: read seq ./at3g51030.seq
Sequence file "./at3g51030.seq" read, 124 residues.
- at3g51030: peakcheck peaks=c13no,n15no,c13noar prot=at3g51030
------------------------------------------------------------
Peak list : c13no
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1256 chemical shifts.
- peakcheck: read peaks c13no
Peak list "c13no.peaks" read, 2829 peaks, 2615 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
HB3 ASP- 44 1.345 1.700 3.780
NE1 TRP 49 134.864 126.260 132.070
N GLY 51 121.378 99.100 120.100
CG PRO 52 28.730 24.100 28.600
N CYSS 53 110.833 111.200 132.300
CG1 ILE 56 31.788 16.500 30.870
CA ALA 57 57.398 47.150 57.300
QE PHE 60 7.630 5.560 7.510
HA ALA 64 2.841 2.940 6.160
HN VAL 83 6.591 6.680 10.150
HD1 TRP 87 7.750 5.930 7.430
HZ2 TRP 87 7.614 6.290 7.570
CA ILE 119 66.884 55.200 66.600
13 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HA GLU- 14 4.333 4.307 0.046 8
HD1 TRP 27 7.192 7.189 0.043 3
HE1 TRP 27 10.195 10.225 0.031 3
HN GLU- 29 8.295 8.316 0.041 6
HA ALA 34 4.133 4.126 0.030 7
QE PHE 45 6.685 6.704 0.031 7
HN ALA 47 7.006 7.029 0.032 4
HN LYS+ 66 7.272 7.289 0.032 7
HN ASP- 76 9.104 9.124 0.033 5
QD1 LEU 80 0.548 0.562 0.043 7
HN VAL 83 6.591 6.611 0.031 5
HA ALA 84 3.680 3.684 0.031 10
HN TRP 87 7.686 7.716 0.030 4
HE3 TRP 87 7.714 7.680 0.034 1
HE1 TRP 87 10.560 10.600 0.040 1
HA ILE 89 3.867 3.867 0.032 12
QD PHE 97 7.129 7.148 0.030 8
HN GLU- 100 10.112 10.121 0.041 8
QG2 THR 118 0.230 0.237 0.032 17
19 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
4 2 -0.046 HA GLU- 14
2419 1 0.036 QD1 LEU 80
2422 1 0.043 QD1 LEU 80
2433 1 0.041 HN GLU- 29
2441 1 0.031 HN GLU- 29
2949 1 0.030 HN TRP 87
2950 1 0.030 HN TRP 87
2951 1 0.030 HN TRP 87
2986 1 0.032 HA ILE 89
3280 1 0.032 QG2 THR 118
3418 1 -0.030 HA ALA 34
3445 1 0.030 QD PHE 97
3446 1 0.030 QD PHE 97
3481 1 0.033 HN ASP- 76
3485 1 0.031 HN VAL 83
3486 1 0.031 QE PHE 45
3499 1 -0.043 HD1 TRP 27
3514 1 -0.034 HE3 TRP 87
3528 1 0.032 HN LYS+ 66
3535 1 0.041 HN GLU- 100
3574 1 0.040 HE1 TRP 87
3575 1 0.031 HE1 TRP 27
3597 1 0.031 HA ALA 84
3665 1 0.032 HN ALA 47
24 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1256 chemical shifts.
- peakcheck: read peaks n15no
Peak list "n15no.peaks" read, 1128 peaks, 1001 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
HA TRP 27 4.494 4.494 0.032 3
HN ASP- 62 7.855 7.855 0.032 11
HG3 MET 92 2.238 2.274 0.036 1
HN PHE 95 9.873 9.873 0.033 11
HA PHE 97 5.363 5.354 0.037 3
HA SER 117 4.237 4.216 0.351 3
6 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
344 1 -0.032 HA TRP 27
738 1 0.036 HG3 MET 92
1011 1 -0.037 HA PHE 97
1344 1 0.032 HN ASP- 62
1350 1 -0.033 HN PHE 95
1360 1 -0.351 HA SER 117
6 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: at3g51030
- peakcheck: read prot at3g51030 unknown=warn
Chemical shift list "at3g51030.prot" read, 1256 chemical shifts.
- peakcheck: read peaks c13noar
*** WARNING: Assignment of peak 322 not found in chemical shift list.
Peak list "c13noar.peaks" read, 315 peaks, 247 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG1 VAL 42 0.366 0.388 0.036 3
HE3 TRP 49 7.358 7.358 0.241 6
2 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
139 1 0.036 QG1 VAL 42
303 1 -0.241 HE3 TRP 49
2 deviations larger than tolerance.
- at3g51030: read prot ./at3g51030.prot
Chemical shift list "./at3g51030.prot" read, 1256 chemical shifts.
- at3g51030: read peaks ./c13no.peaks assigned integrated
Peak list "./c13no.peaks" read, 2615 peaks, 2615 assignments.
- at3g51030: peaks set volume=abs(volume)
Volume of 2615 peaks set.
- at3g51030: atom shift check
Atom Residue Shift Median Deviation Peaks
HA GLU- 14 4.333 4.307 0.046 8
HD1 TRP 27 7.192 7.189 0.043 3
HE1 TRP 27 10.195 10.225 0.031 3
HN GLU- 29 8.295 8.316 0.041 6
HA ALA 34 4.133 4.126 0.030 7
QE PHE 45 6.685 6.704 0.031 7
HN ALA 47 7.006 7.029 0.032 4
HN LYS+ 66 7.272 7.289 0.032 7
HN ASP- 76 9.104 9.124 0.033 5
QD1 LEU 80 0.548 0.562 0.043 7
HA ALA 84 3.680 3.684 0.031 10
HN TRP 87 7.686 7.716 0.030 3
HE3 TRP 87 7.714 7.680 0.034 1
HE1 TRP 87 10.560 10.600 0.040 1
HA ILE 89 3.867 3.867 0.032 12
QD PHE 97 7.129 7.148 0.030 8
HN GLU- 100 10.112 10.121 0.041 8
QG2 THR 118 0.230 0.237 0.032 17
18 shifts with spread larger than tolerance.
- at3g51030: caliba bb=1.4E+06 dmax=5.5
Calibration class: backbone
750 of 2615 peaks, 750 of 2615 assignments selected.
Calibration function: 1.40E+06 * 1/d**6
634 upper limits added, 5 at lower, 2 at upper limit, average 3.27 A.
Calibration class: side-chain
1119 of 2615 peaks, 1119 of 2615 assignments selected.
1119 of 2615 peaks, 1119 of 2615 assignments selected.
Calibration function: 2.43E+05 * 1/d**4
848 upper limits added, 140 at lower, 48 at upper limit, average 4.09 A.
Calibration class: methyl
746 of 2615 peaks, 746 of 2615 assignments selected.
Calibration function: 8.10E+04 * 1/d**4
671 upper limits added, 31 at lower, 3 at upper limit, average 4.61 A.
- at3g51030: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 2153 upper limits, 2153 assignments.
- at3g51030: distance delete
2153 distance constraints deleted.
- at3g51030: read peaks ./n15no.peaks assigned integrated
Peak list "./n15no.peaks" read, 1001 peaks, 1001 assignments.
- at3g51030: peaks set volume=abs(volume)
Volume of 1001 peaks set.
- at3g51030: atom shift check
Atom Residue Shift Median Deviation Peaks
HA TRP 27 4.494 4.494 0.032 3
HN ASP- 62 7.855 7.855 0.032 11
HG3 MET 92 2.238 2.274 0.036 1
HN PHE 95 9.873 9.873 0.033 11
HA PHE 97 5.363 5.343 0.037 2
5 shifts with spread larger than tolerance.
- at3g51030: caliba bb=9.0E+06 dmax=5.5
Calibration class: backbone
654 of 1001 peaks, 654 of 1001 assignments selected.
Calibration function: 9.00E+06 * 1/d**6
544 upper limits added, 0 at lower, 0 at upper limit, average 3.84 A.
Calibration class: side-chain
178 of 1001 peaks, 178 of 1001 assignments selected.
178 of 1001 peaks, 178 of 1001 assignments selected.
Calibration function: 1.56E+06 * 1/d**4
159 upper limits added, 0 at lower, 83 at upper limit, average 5.20 A.
Calibration class: methyl
169 of 1001 peaks, 169 of 1001 assignments selected.
Calibration function: 5.21E+05 * 1/d**4
169 upper limits added, 0 at lower, 77 at upper limit, average 6.05 A.
- at3g51030: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 872 upper limits, 872 assignments.
- at3g51030: distance delete
872 distance constraints deleted.
- at3g51030: atom shift check
Atom Residue Shift Median Deviation Peaks
HA TRP 27 4.494 4.494 0.032 3
HN ASP- 62 7.855 7.855 0.032 11
HG3 MET 92 2.238 2.274 0.036 1
HN PHE 95 9.873 9.873 0.033 11
HA PHE 97 5.363 5.343 0.037 2
5 shifts with spread larger than tolerance.
- at3g51030: read peaks ./c13noar.peaks assigned integrated
*** WARNING: Assignment of peak 322 not found in chemical shift list.
Peak list "./c13noar.peaks" read, 247 peaks, 247 assignments.
- at3g51030: peaks set volume=abs(volume)
Volume of 247 peaks set.
- at3g51030: caliba bb=2.0E+06 dmax=5.5
Calibration class: backbone
0 of 247 peaks, 0 of 247 assignments selected.
Calibration function: 2.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
175 of 247 peaks, 175 of 247 assignments selected.
175 of 247 peaks, 175 of 247 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
140 upper limits added, 1 at lower, 28 at upper limit, average 5.88 A.
Calibration class: methyl
72 of 247 peaks, 72 of 247 assignments selected.
Calibration function: 1.16E+05 * 1/d**4
72 upper limits added, 0 at lower, 3 at upper limit, average 6.50 A.
- at3g51030: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 212 upper limits, 212 assignments.
- at3g51030: distance delete
212 distance constraints deleted.
- at3g51030: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2153 upper limits, 2153 assignments.
- at3g51030: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 872 upper limits, 872 assignments.
- at3g51030: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 212 upper limits, 212 assignments.
- at3g51030: distance modify
Too restrictive distance constraints:
limit dmin dmax
Upper HB3 HIS 122 - HE1 HIS 122 4.63 4.76 5.38
Number of modified constraints: 1451
- at3g51030: distance check
Distance constraint Score
Upper HA ASP- 44 - HA PHE 95 7.75
Upper HN GLY 16 - HA LYS+ 65 0.25
Upper HA MET 96 - HA LYS+ 106 8.00
Upper HA LEU 98 - HA ILE 103 14.75
Upper HA LEU 98 - HN LEU 104 16.50
Upper HN PHE 97 - HA LYS+ 106 9.25
Upper HA LEU 98 - HN ASP- 105 11.00
Upper HA THR 94 - HA VAL 108 4.00
Upper HA LEU 40 - HA GLU- 100 3.50
Upper HA ALA 84 - HG12 ILE 89 6.50
Upper HA PHE 45 - HB VAL 75 7.75
Upper HA ALA 20 - HB2 LYS+ 74 7.50
Upper HA ALA 20 - HB3 LYS+ 74 7.50
Upper HB VAL 42 - HA PHE 72 7.25
Upper HA VAL 18 - HB2 PHE 72 8.75
Upper HB ILE 19 - HA LEU 73 6.50
Upper HA VAL 83 - HD1 TRP 87 6.50
Upper HB2 LEU 63 - QE PHE 72 8.50
Upper HA ALA 64 - QE PHE 72 9.00
Upper HB2 LEU 67 - QE PHE 72 7.00
Upper HA VAL 41 - HB2 LEU 71 13.00
Upper HA VAL 43 - HB2 LEU 73 11.50
Upper HN ILE 19 - HG LEU 73 6.50
Upper HA ALA 84 - HG13 ILE 89 6.50
Upper HN PHE 45 - HB THR 94 7.25
Upper QE PHE 45 - HB2 MET 96 7.75
Upper HG2 MET 96 - HG13 ILE 103 7.00
Upper HG3 MET 96 - HG13 ILE 103 7.00
Upper HB2 PHE 97 - HB3 ASP- 105 17.00
Upper HB3 PHE 97 - HN ASP- 105 17.00
Upper HB3 PHE 97 - HB3 ASP- 105 17.00
Upper HN VAL 41 - QB LEU 98 5.50
Upper HB2 PHE 97 - HB2 LEU 104 17.00
Upper HB2 PHE 97 - HB2 ASP- 105 17.00
Upper QD PHE 97 - HB2 ASP- 105 17.00
Upper QD PHE 95 - HB VAL 107 12.50
Upper HN PHE 95 - HB VAL 107 12.50
Upper QD PHE 59 - HG12 ILE 119 4.50
Upper HB3 PHE 97 - HB2 LEU 104 17.00
Upper HB2 PHE 97 - HB3 LEU 104 17.00
Upper HB3 PHE 97 - HB3 LEU 104 17.00
Upper HA ALA 34 - HB THR 39 2.00
Upper HA VAL 41 - HB3 LEU 71 13.00
Upper HB3 LEU 67 - QE PHE 72 7.00
Upper HA VAL 18 - HB3 PHE 72 8.75
Upper QD PHE 97 - HB3 ASP- 105 17.00
Upper QE PHE 45 - HG3 MET 96 7.75
Upper QE PHE 45 - HG2 MET 96 7.75
Upper HB2 LEU 104 - HE1 HIS 122 4.00
Upper HB3 LEU 104 - HE1 HIS 122 4.00
Upper HG LEU 104 - HE1 HIS 122 4.00
Upper QD PHE 55 - HA LYS+ 112 1.75
Upper QE PHE 45 - HB VAL 75 7.75
Upper HA ALA 84 - HB ILE 89 6.50
Upper HA VAL 43 - HB3 LEU 73 11.50
Upper HB2 CYS 21 - QG2 VAL 75 8.00
Upper HN THR 46 - QG2 THR 77 5.50
Upper HA GLN 17 - QB ALA 64 1.75
Upper QG2 ILE 19 - HE22 GLN 30 6.00
Upper QG2 ILE 19 - HE21 GLN 30 6.00
Upper QD1 ILE 19 - HE22 GLN 30 6.00
Upper HB2 CYS 21 - QD2 LEU 80 4.00
Upper HB3 CYS 21 - QD2 LEU 80 4.00
Upper HB3 TRP 27 - QD1 LEU 80 5.00
Upper HB2 TRP 27 - QD1 LEU 80 5.00
Upper HB3 GLN 30 - QD1 LEU 73 4.50
Upper HB2 GLN 30 - QD1 LEU 73 4.50
Upper HZ2 TRP 27 - QD1 LEU 31 7.00
Upper HZ3 TRP 27 - QG2 VAL 43 4.00
Upper QG2 ILE 56 - HA ALA 110 4.00
Upper QB ALA 34 - HB THR 39 2.00
Upper QB ALA 34 - QG1 VAL 41 3.00
Upper QG2 THR 39 - HN LEU 71 3.50
Upper HB2 LEU 40 - QG2 VAL 70 15.50
Upper HB3 LEU 40 - QG2 VAL 70 15.50
Upper QD1 LEU 40 - QG2 VAL 70 15.50
Upper QD2 LEU 40 - QG2 VAL 70 15.50
Upper QB ALA 34 - QG2 VAL 41 3.00
Upper HB2 PHE 45 - QG2 THR 77 4.75
Upper HB2 PHE 45 - QG2 ILE 89 7.00
Upper QG2 THR 46 - HA ASP- 76 7.00
Upper QD1 ILE 56 - QB ALA 110 4.00
Upper QD1 ILE 56 - HA LYS+ 112 3.00
Upper QD1 ILE 56 - HA ALA 110 4.00
Upper QD1 ILE 56 - HN LYS+ 112 3.00
Upper HN VAL 18 - QB ALA 64 2.50
Upper QB ALA 64 - HB2 PHE 72 9.00
Upper QG2 VAL 18 - HB3 PHE 72 8.75
Upper QB ALA 64 - HB3 PHE 72 9.00
Upper HB3 PHE 45 - QG2 ILE 89 7.00
Upper QB ALA 84 - QG2 ILE 89 6.50
Upper HD2 PRO 93 - QB ALA 110 3.75
Upper HD3 PRO 93 - QB ALA 110 3.75
Upper QG2 ILE 89 - HB THR 94 4.00
Upper QD1 ILE 89 - HB THR 94 4.00
Upper QD1 LEU 63 - HB3 PHE 95 4.00
Upper QG1 VAL 42 - HB3 PHE 95 6.25
Upper HB2 PHE 95 - QG2 VAL 107 12.50
Upper QD1 ILE 89 - QG2 THR 94 4.00
Upper QD1 ILE 89 - HB2 MET 96 2.00
Upper QD1 ILE 89 - HB3 MET 96 2.00
Upper HB2 LYS+ 99 - QD1 LEU 104 10.50
Upper QD1 LEU 98 - HG12 ILE 103 14.75
Upper QD1 LEU 98 - HG13 ILE 103 14.75
Upper HB2 LYS+ 99 - QD2 LEU 104 10.50
Upper QD1 ILE 56 - QE LYS+ 112 3.00
Upper QD PHE 59 - QD1 LEU 115 7.50
Upper QE PHE 59 - QD2 LEU 115 7.50
Upper HB3 ASP- 105 - QG2 THR 118 2.50
Upper HB2 ASP- 105 - QG2 THR 118 2.50
Upper QG2 THR 118 - HD2 HIS 122 8.00
Upper QD2 LEU 115 - HG12 ILE 119 8.00
Upper QD2 LEU 115 - HG13 ILE 119 8.00
Upper HB3 LYS+ 99 - QD1 LEU 104 10.50
Upper QD2 LEU 40 - HB3 LYS+ 99 7.75
Upper QD2 LEU 40 - HB2 LYS+ 99 7.75
Upper QG2 VAL 41 - HB2 LEU 71 13.00
Upper QG2 VAL 41 - HB3 LEU 71 13.00
Upper QG2 VAL 43 - HB2 LEU 73 11.50
Upper QG2 VAL 43 - HB3 LEU 73 11.50
Upper QD1 LEU 40 - QD PHE 97 3.25
Upper QD2 LEU 40 - QD PHE 97 3.25
Upper HA VAL 18 - QB ALA 64 2.50
Upper QG2 VAL 18 - HB2 PHE 72 8.75
Upper HB3 CYS 21 - QG2 VAL 75 8.00
Upper QG2 VAL 75 - HB2 LEU 80 5.50
Upper QG1 VAL 75 - HB2 LEU 80 5.50
Upper QG1 VAL 75 - HB3 LEU 80 5.50
Upper QE PHE 45 - QD1 ILE 89 7.00
Upper QG2 VAL 24 - HD22 ASN 28 10.25
Upper HZ3 TRP 87 - QD1 ILE 103 2.00
Upper HE3 TRP 87 - QD1 ILE 103 2.00
Upper QB ALA 64 - QE PHE 72 9.00
Upper QG1 VAL 43 - HB3 LEU 73 11.50
Upper QG2 THR 46 - QE LYS+ 74 2.50
Upper QG1 VAL 18 - HB3 PHE 72 8.75
Upper HE1 TRP 27 - QG1 VAL 83 6.00
Upper QG2 THR 118 - HN HIS 122 8.00
Upper QG2 VAL 42 - HG12 ILE 119 5.00
Upper QG2 VAL 42 - HG13 ILE 119 5.00
Upper HZ2 TRP 49 - QE MET 92 3.00
Upper HN ALA 47 - QE MET 92 0.00
Upper HB3 PHE 95 - QG2 VAL 107 12.50
Upper QD1 LEU 63 - HB2 PHE 95 4.00
Upper QG1 VAL 42 - HB2 PHE 95 6.25
Upper QG2 THR 77 - HG2 MET 92 2.00
Upper QG2 THR 77 - HG3 MET 92 2.00
Upper HB3 PHE 45 - QG2 THR 77 4.75
Upper QG2 ILE 89 - HG1 THR 94 4.00
Upper HN ILE 19 - HA LEU 73 6.50
Upper HN THR 23 - HN TRP 27 6.25
Upper HN VAL 41 - HN LEU 98 5.50
Upper HN VAL 42 - HA PHE 72 7.25
Upper HN ASP- 44 - HA LYS+ 74 7.00
Upper HN PHE 45 - HA PHE 95 8.75
Upper HN THR 46 - HA ASP- 76 7.00
Upper HN THR 46 - HN THR 77 5.50
Upper HA VAL 41 - HN LEU 71 13.00
Upper HN VAL 42 - HN LEU 71 6.50
Upper HA VAL 43 - HN LEU 73 11.50
Upper HN CYS 21 - HN LYS+ 74 6.50
Upper HN ILE 19 - HN LYS+ 74 5.00
Upper HA ALA 20 - HN LYS+ 74 7.50
Upper HA ALA 47 - HN THR 77 2.75
Upper HA SER 85 - HN ILE 89 3.50
Upper HN PHE 45 - HN THR 94 7.25
Upper HN PHE 95 - HN VAL 107 12.50
Upper HN PHE 97 - HN ASP- 105 17.00
Upper HA VAL 42 - HN LEU 98 1.75
Upper HN VAL 43 - HA PHE 97 3.00
Upper HN LEU 40 - HA VAL 70 15.50
Upper HA ALA 34 - HN THR 39 2.00
Upper HA VAL 24 - HN ASN 28 10.25
Upper HN VAL 43 - HN MET 96 7.25
Upper HA PHE 45 - HN VAL 75 7.75
Upper HN CYS 21 - HA VAL 75 8.00
Upper HN ASP- 44 - HN LEU 73 7.50
Upper HA ASP- 44 - HN MET 96 8.00
Upper HA ALA 84 - HN ILE 89 6.50
Upper HA THR 94 - HN GLY 109 2.00
Upper HA VAL 18 - HN PHE 72 8.75
Upper HZ2 TRP 27 - HE1 TRP 87 2.00
Upper QD PHE 97 - HN VAL 107 2.25
Upper QD PHE 97 - HN ASP- 105 17.00
Upper HB2 PHE 97 - HN ASP- 105 17.00
Upper HB VAL 43 - HN MET 96 7.25
Upper HB2 PHE 45 - HN THR 94 7.25
Upper HB3 PHE 45 - HN THR 94 7.25
Upper HN LEU 40 - QE LYS+ 99 7.75
Upper HE1 TRP 27 - HE1 TRP 87 2.00
Upper HN ASP- 44 - QE PHE 60 1.00
Upper HN ASP- 44 - QD PHE 60 1.00
Upper QB LEU 98 - HN ILE 103 14.75
Upper HB ILE 19 - HN LYS+ 74 5.00
Upper QE PHE 59 - HN GLN 116 4.00
Upper HN ALA 47 - HB2 CYSS 53 1.00
Upper HN ALA 47 - HB3 CYSS 53 1.00
Upper HN LYS+ 106 - QG2 THR 118 2.50
Upper QD1 ILE 56 - HN LYS+ 111 4.00
Upper HN LYS+ 99 - QD2 LEU 104 10.50
Upper HN LYS+ 99 - QD1 LEU 104 10.50
Upper HN PHE 97 - QG2 ILE 103 11.75
Upper QD1 ILE 89 - HN MET 96 2.00
Upper QG2 ILE 89 - HN THR 94 4.00
Upper QB ALA 47 - HN THR 77 2.75
Upper HN ILE 56 - QB ALA 110 4.00
Upper HN PHE 45 - QD1 ILE 89 7.00
Upper QB ALA 34 - HN VAL 41 3.00
Upper HN LEU 40 - QG1 VAL 70 15.50
Upper HN LEU 40 - QG2 VAL 70 15.50
Upper QG2 THR 26 - HN GLN 30 3.25
Upper QD1 ILE 19 - HE21 GLN 30 6.00
Upper QG2 VAL 24 - HD21 ASN 28 10.25
Upper HE1 TRP 27 - QG2 VAL 83 6.00
Upper QB ALA 64 - HN PHE 72 9.00
Upper QG2 THR 46 - HN VAL 75 6.00
Upper HZ2 TRP 27 - HZ2 TRP 87 2.00
Upper QD PHE 45 - HB VAL 75 7.75
Upper QE PHE 45 - HB ILE 89 7.00
Upper QE PHE 45 - HB3 MET 96 7.75
Upper QD PHE 45 - HB3 MET 96 7.75
Upper QD PHE 45 - HB2 MET 96 7.75
Upper QD PHE 45 - HB THR 94 7.25
Upper QE PHE 95 - HB VAL 107 12.50
Upper QG1 ILE 56 - QE PHE 95 5.00
Upper QD PHE 59 - HG13 ILE 119 4.50
Upper QE PHE 59 - HA LEU 115 7.50
Upper QE PHE 59 - HB THR 118 2.50
Upper QE PHE 59 - HG12 ILE 119 4.50
Upper QE PHE 59 - HG13 ILE 119 4.50
Upper HB VAL 42 - QE PHE 60 3.00
Upper QD PHE 60 - QD PHE 72 4.00
Upper QE PHE 60 - QD PHE 72 4.00
Upper QD PHE 60 - QE PHE 72 4.00
Upper HB VAL 42 - QD PHE 72 7.25
Upper HB3 LEU 63 - QE PHE 72 8.50
Upper HA ALA 64 - HZ PHE 72 9.00
Upper HB2 LEU 67 - HZ PHE 72 7.00
Upper HB3 LEU 67 - HZ PHE 72 7.00
Upper HA ASP- 44 - QD PHE 95 7.75
Upper HB VAL 42 - QD PHE 60 3.00
Upper QG1 ILE 56 - HZ PHE 95 5.00
Upper HB THR 118 - HD2 HIS 122 8.00
Upper QD PHE 97 - HA LYS+ 106 9.25
Upper HB ILE 56 - HZ PHE 95 5.00
Upper HB ILE 56 - QE PHE 95 5.00
Upper HD1 TRP 27 - QG1 VAL 83 6.00
Upper HD1 TRP 27 - QG2 VAL 83 6.00
Upper HZ3 TRP 27 - QG1 VAL 43 4.00
Upper HZ2 TRP 27 - QD2 LEU 31 7.00
Upper QD PHE 45 - QD1 ILE 89 7.00
Upper QD PHE 45 - QG2 THR 77 4.75
Upper QD PHE 45 - QG2 THR 94 7.25
Upper HZ PHE 45 - QD1 ILE 89 7.00
Upper QE PHE 95 - QD2 LEU 115 4.00
Upper QE PHE 95 - QD1 LEU 115 4.00
Upper QD PHE 59 - QD2 LEU 115 7.50
Upper QE PHE 59 - QD1 LEU 115 7.50
Upper QB ALA 64 - QD PHE 72 9.00
Upper HH2 TRP 87 - QD2 LEU 98 4.00
Upper HH2 TRP 87 - QD1 LEU 98 4.00
Upper QG2 VAL 83 - HD1 TRP 87 6.50
Upper QG1 VAL 83 - HD1 TRP 87 6.50
Upper QG2 ILE 56 - HZ PHE 95 5.00
Upper QD1 ILE 56 - HZ PHE 95 5.00
Upper QG2 VAL 18 - QD PHE 60 1.50
Upper QG1 VAL 18 - QD PHE 60 1.50
Upper QD PHE 97 - QG2 THR 118 0.00
Upper QD PHE 55 - QB ALA 110 2.25
Upper HH2 TRP 49 - QE MET 92 3.00
Upper HZ3 TRP 49 - QE MET 92 3.00
Upper HA VAL 18 - QB PHE 72 8.75
Upper QQG VAL 18 - HA ALA 61 1.00
Upper QQG VAL 18 - QB ALA 64 2.50
Upper QQG VAL 18 - QB PHE 72 8.75
Upper QG1 VAL 18 - HB2 PHE 72 8.75
Upper QQG VAL 18 - HN LYS+ 74 1.75
Upper QG2 ILE 19 - QG GLN 30 6.00
Upper QD1 ILE 19 - QG GLN 30 6.00
Upper QD1 ILE 19 - QE2 GLN 30 6.00
Upper HA ALA 20 - QB LYS+ 74 7.50
Upper HN CYS 21 - QB LYS+ 74 6.50
Upper HN CYS 21 - QQG VAL 75 8.00
Upper QB CYS 21 - QG2 THR 26 0.50
Upper QB CYS 21 - HN TRP 27 0.50
Upper QB CYS 21 - QQG VAL 75 8.00
Upper HB2 CYS 21 - QG1 VAL 75 8.00
Upper HB3 CYS 21 - QG1 VAL 75 8.00
Upper QB CYS 21 - QQD LEU 80 4.00
Upper HB2 CYS 21 - QD1 LEU 80 4.00
Upper HB3 CYS 21 - QD1 LEU 80 4.00
Upper HN THR 23 - QQD LEU 80 3.00
Upper HA THR 23 - QQD LEU 80 3.00
Upper HN VAL 24 - QQD LEU 80 4.00
Upper HA VAL 24 - QQD LEU 80 4.00
Upper HB VAL 24 - QQD LEU 80 4.00
Upper QQG VAL 24 - HN ASN 28 10.25
Upper QQG VAL 24 - QD2 ASN 28 10.25
Upper QG1 VAL 24 - HD21 ASN 28 10.25
Upper QG1 VAL 24 - HD22 ASN 28 10.25
Upper QQG VAL 24 - QQD LEU 80 4.00
Upper QQG VAL 24 - QQG VAL 83 0.00
Upper QG2 THR 26 - QG GLN 30 3.25
Upper HN TRP 27 - QQG VAL 75 1.00
Upper HN TRP 27 - QQD LEU 80 5.00
Upper QB TRP 27 - QQD LEU 80 5.00
Upper HB2 TRP 27 - QD2 LEU 80 5.00
Upper HB3 TRP 27 - QD2 LEU 80 5.00
Upper HD1 TRP 27 - QQG VAL 83 6.00
Upper HE3 TRP 27 - QQG VAL 43 4.00
Upper HE3 TRP 27 - QB LEU 73 3.00
Upper HE3 TRP 27 - QQD LEU 73 3.00
Upper HE3 TRP 27 - QQG VAL 75 1.00
Upper HE1 TRP 27 - QQD LEU 31 7.00
Upper HE1 TRP 27 - QQG VAL 83 6.00
Upper HZ3 TRP 27 - QQG VAL 43 4.00
Upper HZ3 TRP 27 - QQD LEU 73 3.00
Upper HZ3 TRP 27 - QQG VAL 83 6.00
Upper HZ2 TRP 27 - QQD LEU 31 7.00
Upper HH2 TRP 27 - QQD LEU 31 7.00
Upper HH2 TRP 27 - QQG VAL 43 4.00
Upper HH2 TRP 27 - QQD LEU 73 3.00
Upper QB GLN 30 - QQD LEU 73 4.50
Upper HB2 GLN 30 - QD2 LEU 73 4.50
Upper HB3 GLN 30 - QD2 LEU 73 4.50
Upper HA LEU 31 - QQD LEU 73 2.50
Upper QQD LEU 31 - HZ2 TRP 87 0.00
Upper QB ALA 34 - QQG VAL 41 3.00
Upper QB LEU 40 - QQG VAL 70 15.50
Upper HB2 LEU 40 - QG1 VAL 70 15.50
Upper HB3 LEU 40 - QG1 VAL 70 15.50
Upper HG LEU 40 - QQG VAL 70 15.50
Upper QQD LEU 40 - QQG VAL 70 15.50
Upper QD1 LEU 40 - QG1 VAL 70 15.50
Upper QD2 LEU 40 - QG1 VAL 70 15.50
Upper QQD LEU 40 - QD PHE 97 3.25
Upper QQD LEU 40 - HN LEU 98 6.50
Upper QQD LEU 40 - QB LYS+ 99 7.75
Upper QD1 LEU 40 - HB2 LYS+ 99 7.75
Upper QD1 LEU 40 - HB3 LYS+ 99 7.75
Upper QQD LEU 40 - QE LYS+ 99 7.75
Upper HA VAL 41 - QB LEU 71 13.00
Upper QQG VAL 41 - QB LEU 71 13.00
Upper QG1 VAL 41 - HB2 LEU 71 13.00
Upper QG1 VAL 41 - HB3 LEU 71 13.00
Upper QQG VAL 41 - HN LEU 98 5.50
Upper HN VAL 42 - QQG VAL 70 2.75
Upper QQG VAL 42 - QD PHE 60 3.00
Upper QQG VAL 42 - QE PHE 60 3.00
Upper QQG VAL 42 - QB PHE 95 6.25
Upper QG2 VAL 42 - HB2 PHE 95 6.25
Upper QG2 VAL 42 - HB3 PHE 95 6.25
Upper QQG VAL 42 - QD PHE 95 6.25
Upper QQG VAL 42 - QG1 ILE 119 5.00
Upper QG1 VAL 42 - HG12 ILE 119 5.00
Upper QG1 VAL 42 - HG13 ILE 119 5.00
Upper QQG VAL 42 - QD1 ILE 119 5.00
Upper HN VAL 43 - QB MET 96 7.25
Upper HA VAL 43 - QB LEU 73 11.50
Upper QQG VAL 43 - HN LEU 73 11.50
Upper QQG VAL 43 - QB LEU 73 11.50
Upper QG1 VAL 43 - HB2 LEU 73 11.50
Upper QQG VAL 43 - HN MET 96 7.25
Upper QQG VAL 43 - QB MET 96 7.25
Upper HN ASP- 44 - QB LEU 73 7.50
Upper HN ASP- 44 - QB LYS+ 74 7.00
Upper QB ASP- 44 - HA LYS+ 74 7.00
Upper QB ASP- 44 - QD PHE 95 7.75
Upper QB PHE 45 - QG2 THR 77 4.75
Upper QB PHE 45 - QG2 ILE 89 7.00
Upper QB PHE 45 - HB THR 94 7.25
Upper QD PHE 45 - QQG VAL 75 7.75
Upper QE PHE 45 - QQG VAL 75 7.75
Upper QE PHE 45 - QB MET 96 7.75
Upper HN THR 46 - QQG VAL 75 6.00
Upper QG2 THR 46 - QB ASP- 76 7.00
Upper HH2 TRP 49 - QG MET 92 3.00
Upper QG PRO 52 - QD PRO 93 0.00
Upper QD PHE 59 - QB LEU 115 7.50
Upper QD PHE 59 - QQD LEU 115 7.50
Upper QD PHE 59 - QG1 ILE 119 4.50
Upper QE PHE 59 - QQD LEU 115 7.50
Upper QD PHE 60 - QB PHE 72 4.00
Upper QE PHE 60 - QB PHE 72 4.00
Upper QB LEU 63 - QE PHE 72 8.50
Upper QB LEU 63 - HZ PHE 72 8.50
Upper QQD LEU 63 - QE PHE 72 8.50
Upper QQD LEU 63 - HZ PHE 72 8.50
Upper QQD LEU 63 - QB PHE 95 4.00
Upper QD2 LEU 63 - HB2 PHE 95 4.00
Upper QD2 LEU 63 - HB3 PHE 95 4.00
Upper QB LEU 67 - HZ PHE 72 7.00
Upper QQD LEU 67 - QD PHE 72 7.00
Upper QQD LEU 67 - QE PHE 72 7.00
Upper QQD LEU 67 - HZ PHE 72 7.00
Upper QQG VAL 75 - QB LEU 80 5.50
Upper QG2 VAL 75 - HB3 LEU 80 5.50
Upper QG2 THR 77 - QG MET 92 2.00
Upper QQG VAL 83 - HD1 TRP 87 6.50
Upper QQG VAL 83 - HE1 TRP 87 6.50
Upper HA ALA 84 - QG1 ILE 89 6.50
Upper QB ALA 84 - QG1 ILE 89 6.50
Upper HZ3 TRP 87 - QQD LEU 98 4.00
Upper HZ3 TRP 87 - QG1 ILE 103 2.00
Upper HZ2 TRP 87 - QQD LEU 98 4.00
Upper HH2 TRP 87 - QQD LEU 98 4.00
Upper QG PRO 93 - HN ALA 110 3.75
Upper QD PRO 93 - QA GLY 109 2.75
Upper QD PRO 93 - HN ALA 110 3.75
Upper QB PHE 95 - HN VAL 107 12.50
Upper QB PHE 95 - HB VAL 107 12.50
Upper QB PHE 95 - QQG VAL 107 12.50
Upper HB2 PHE 95 - QG1 VAL 107 12.50
Upper HB3 PHE 95 - QG1 VAL 107 12.50
Upper QD PHE 95 - QQG VAL 107 12.50
Upper QD PHE 95 - QQD LEU 115 4.00
Upper QE PHE 95 - QQG VAL 107 12.50
Upper QE PHE 95 - QB LEU 115 4.00
Upper HZ PHE 95 - QQD LEU 115 4.00
Upper QG MET 96 - QG2 ILE 103 7.00
Upper QG MET 96 - QG1 ILE 103 7.00
Upper HG2 MET 96 - HG12 ILE 103 7.00
Upper HG3 MET 96 - HG12 ILE 103 7.00
Upper QB PHE 97 - HN LEU 104 17.00
Upper QB PHE 97 - QB LEU 104 17.00
Upper QB PHE 97 - HN ASP- 105 17.00
Upper QB PHE 97 - QB ASP- 105 17.00
Upper HB3 PHE 97 - HB2 ASP- 105 17.00
Upper QD PHE 97 - QB ASP- 105 17.00
Upper QD PHE 97 - QQG VAL 107 2.25
Upper HN LEU 98 - QG1 ILE 103 14.75
Upper HA LEU 98 - QG1 ILE 103 14.75
Upper QB LEU 98 - QG1 ILE 103 14.75
Upper QQD LEU 98 - HA ILE 103 14.75
Upper QQD LEU 98 - QG1 ILE 103 14.75
Upper QD2 LEU 98 - HG12 ILE 103 14.75
Upper QD2 LEU 98 - HG13 ILE 103 14.75
Upper HN LYS+ 99 - QQD LEU 104 10.50
Upper QB LYS+ 99 - QQD LEU 104 10.50
Upper HB3 LYS+ 99 - QD2 LEU 104 10.50
Upper QG LYS+ 99 - HE1 HIS 122 0.00
Upper QB LEU 104 - HD2 HIS 122 4.00
Upper QQD LEU 104 - HE1 HIS 122 4.00
Upper QB ASP- 105 - QG2 THR 118 2.50
Upper QQG VAL 107 - HN GLU- 114 3.00
Upper QQG VAL 107 - QB GLU- 114 3.00
Upper QQG VAL 107 - QG GLU- 114 3.00
Upper QQG VAL 107 - HN LEU 115 2.50
Upper QQG VAL 107 - HA LEU 115 2.50
Upper QQG VAL 107 - HB THR 118 1.50
Upper QQG VAL 107 - QG2 THR 118 1.50
Upper QQD LEU 115 - HN ILE 119 8.00
Upper QQD LEU 115 - QG1 ILE 119 8.00
Upper QD1 LEU 115 - HG12 ILE 119 8.00
Upper QD1 LEU 115 - HG13 ILE 119 8.00
Upper QQD LEU 115 - QD1 ILE 119 8.00
- at3g51030: ssbond 50-53
Constraints for 1 disulphide bridges added.
- at3g51030: write lol at3g51030.lol
Distance constraint file "at3g51030.lol" written, 3 lower limits, 3 assignments.
- at3g51030: write upl at3g51030.upl
Distance constraint file "at3g51030.upl" written, 1454 upper limits, 1454 assignments.
- at3g51030: read aco at3g51030.aco
*** WARNING: Wrong name "CYS" for residue CYSS 50.
*** WARNING: Wrong name "CYS" for residue CYSS 53.
*** WARNING: Wrong name "HIST" for residue HIS 122.
Angle constraint file "at3g51030.aco" read, 185 constraints for 185 angles.
- at3g51030: distance stat
Residue intra short med long
Total 472 367 241 377
- at3g51030: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 36 s, f = 1.23709.
Structure annealed in 37 s, f = 1.05527.
Structure annealed in 37 s, f = 6.59665.
Structure annealed in 36 s, f = 2.21892.
Structure annealed in 36 s, f = 0.770492.
Structure annealed in 36 s, f = 0.837891.
Structure annealed in 37 s, f = 12.6366.
Structure annealed in 37 s, f = 0.792544.
Structure annealed in 37 s, f = 6.55331.
Structure annealed in 37 s, f = 9.95189.
Structure annealed in 36 s, f = 6.32837.
Structure annealed in 36 s, f = 0.938771.
Structure annealed in 36 s, f = 1.26608.
Structure annealed in 36 s, f = 1.29520.
Structure annealed in 37 s, f = 1.02946.
Structure annealed in 37 s, f = 0.850217.
Structure annealed in 38 s, f = 1.14750.
Structure annealed in 37 s, f = 1.24982.
Structure annealed in 36 s, f = 1.45194.
Structure annealed in 37 s, f = 1.40541.
Structure annealed in 35 s, f = 1.74371.
Structure annealed in 36 s, f = 1.59651.
Structure annealed in 37 s, f = 1.04790.
Structure annealed in 36 s, f = 0.953544.
Structure annealed in 36 s, f = 10.3861.
Structure annealed in 36 s, f = 1.07631.
Structure annealed in 37 s, f = 1.15382.
Structure annealed in 36 s, f = 1.76789.
Structure annealed in 37 s, f = 0.997418.
Structure annealed in 38 s, f = 6.30188.
Structure annealed in 36 s, f = 1.22776.
Structure annealed in 36 s, f = 1.70721.
Structure annealed in 36 s, f = 6.35730.
Structure annealed in 38 s, f = 1.55358.
Structure annealed in 36 s, f = 1.13943.
Structure annealed in 36 s, f = 10.5374.
Structure annealed in 37 s, f = 0.885746.
Structure annealed in 37 s, f = 0.905874.
Structure annealed in 37 s, f = 0.997743.
Structure annealed in 37 s, f = 43.8989.
Structure annealed in 35 s, f = 9.98654.
Structure annealed in 36 s, f = 0.710981.
Structure annealed in 36 s, f = 1.71563.
Structure annealed in 36 s, f = 1.22913.
Structure annealed in 36 s, f = 1.18874.
Structure annealed in 37 s, f = 0.743055.
Structure annealed in 37 s, f = 1.08254.
Structure annealed in 37 s, f = 6.31500.
Structure annealed in 38 s, f = 191.821.
Structure annealed in 37 s, f = 6.46864.
Structure annealed in 36 s, f = 1.55516.
Structure annealed in 36 s, f = 0.745746.
Structure annealed in 36 s, f = 0.732418.
Structure annealed in 36 s, f = 6.67170.
Structure annealed in 37 s, f = 1.25786.
Structure annealed in 36 s, f = 11.2641.
Structure annealed in 37 s, f = 0.930138.
Structure annealed in 36 s, f = 1.05520.
Structure annealed in 37 s, f = 1.45655.
Structure annealed in 37 s, f = 1.01942.
Structure annealed in 36 s, f = 1.98817.
Structure annealed in 36 s, f = 1.40116.
Structure annealed in 36 s, f = 1.05566.
Structure annealed in 36 s, f = 6.23637.
Structure annealed in 36 s, f = 1.61619.
Structure annealed in 37 s, f = 0.739582.
Structure annealed in 36 s, f = 0.860951.
Structure annealed in 37 s, f = 1.81613.
Structure annealed in 37 s, f = 7.06383.
Structure annealed in 38 s, f = 0.914917.
Structure annealed in 35 s, f = 1.28115.
Structure annealed in 36 s, f = 1.98351.
Structure annealed in 36 s, f = 19.1149.
Structure annealed in 36 s, f = 0.992767.
Structure annealed in 37 s, f = 0.925062.
Structure annealed in 36 s, f = 1.60547.
Structure annealed in 36 s, f = 1.37953.
Structure annealed in 36 s, f = 2.34267.
Structure annealed in 37 s, f = 9.83710.
Structure annealed in 38 s, f = 0.803036.
Structure annealed in 35 s, f = 1.00537.
Structure annealed in 36 s, f = 1.27305.
Structure annealed in 37 s, f = 0.625164.
Structure annealed in 36 s, f = 1.14019.
Structure annealed in 38 s, f = 0.827077.
Structure annealed in 36 s, f = 1.27315.
Structure annealed in 36 s, f = 7.61743.
Structure annealed in 36 s, f = 0.886818.
Structure annealed in 37 s, f = 1.33677.
Structure annealed in 37 s, f = 1.12675.
Structure annealed in 36 s, f = 23.1080.
Structure annealed in 36 s, f = 0.780138.
Structure annealed in 37 s, f = 1.28222.
Structure annealed in 36 s, f = 1.87356.
Structure annealed in 37 s, f = 23.9938.
Structure annealed in 37 s, f = 0.716875.
Structure annealed in 36 s, f = 6.36761.
Structure annealed in 36 s, f = 1.16551.
Structure annealed in 37 s, f = 6.19071.
Structure annealed in 37 s, f = 8.07963.
100 structures finished in 374 s (3 s/structure).
- at3g51030: overview structures=20 range=17..122 pdb cor full vdw
20 structures selected.
Structural statistics:
str target upper limits lower limits van der Waals torsion angles
function # sum max # sum max # sum max # sum max
1 0.63 0 4.8 0.20 0 0.0 0.01 0 1.3 0.13 0 21.5 2.42
2 0.71 0 4.8 0.17 0 0.1 0.05 0 2.0 0.11 0 30.9 3.53
3 0.72 1 5.1 0.22 0 0.1 0.05 0 1.7 0.11 0 32.1 2.47
4 0.73 1 4.7 0.24 0 0.0 0.02 0 1.6 0.13 0 25.4 2.42
5 0.74 0 5.2 0.18 0 0.0 0.01 0 1.6 0.14 0 28.5 2.31
6 0.74 0 5.3 0.19 0 0.0 0.03 0 1.8 0.12 0 31.5 2.62
7 0.75 0 5.3 0.19 0 0.0 0.02 0 1.6 0.13 0 30.4 2.83
8 0.77 2 5.3 0.23 0 0.0 0.02 0 2.0 0.13 0 23.4 2.50
9 0.78 0 5.3 0.18 0 0.0 0.01 0 1.8 0.14 0 39.8 3.68
10 0.79 1 5.4 0.25 0 0.0 0.01 0 1.5 0.14 0 30.0 2.42
11 0.80 1 5.5 0.20 0 0.0 0.03 0 1.8 0.13 0 34.2 3.98
12 0.83 2 5.6 0.24 0 0.0 0.04 0 1.7 0.12 0 29.8 2.57
13 0.84 1 5.3 0.23 0 0.1 0.05 0 2.0 0.13 0 30.9 2.23
14 0.85 1 5.5 0.28 0 0.1 0.04 0 1.7 0.14 0 28.3 2.35
15 0.86 1 5.4 0.36 0 0.0 0.03 0 1.7 0.17 0 30.9 3.07
16 0.89 1 5.9 0.24 0 0.0 0.02 0 2.2 0.13 0 32.3 2.41
17 0.89 4 5.5 0.32 0 0.1 0.06 0 1.8 0.10 0 34.5 2.62
18 0.91 3 5.4 0.32 0 0.0 0.01 0 1.5 0.15 0 31.7 2.44
19 0.91 1 5.4 0.30 0 0.1 0.08 0 1.9 0.16 1 41.9 5.30
20 0.93 2 6.0 0.26 0 0.2 0.11 0 2.1 0.15 0 40.1 2.70
Ave 0.80 1 5.3 0.24 0 0.0 0.04 0 1.8 0.13 0 31.4 2.84
+/- 7.88E-02 1 0.3 0.05 0 0.0 0.03 0 0.2 0.02 0 5.0 0.74
Min 0.63 0 4.7 0.17 0 0.0 0.01 0 1.3 0.10 0 21.5 2.23
Max 0.93 4 6.0 0.36 0 0.2 0.11 0 2.2 0.17 1 41.9 5.30
Overview file "at3g51030.ovw" written.
DG coordinate file "at3g51030.cor" written, 20 conformers.
PDB coordinate file "at3g51030.pdb" written, 20 conformers.
- at3g51030: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 94 16 3 0
2 99 12 1 1 (HIS 3)
3 93 19 0 1 (HIS 6)
4 100 13 0 0
5 97 13 2 1 (MET 11)
6 102 11 0 0
7 96 12 2 3 (LEU 9, GLU- 10, ALA 12)
8 97 14 1 1 (HIS 5)
9 98 14 1 0
10 93 18 1 1 (GLU- 15)
11 99 12 0 2 (HIS 6, HIS 7)
12 102 10 1 0
13 98 13 2 0
14 98 11 3 1 (MET 11)
15 97 14 2 0
16 94 15 1 3 (HIS 8, GLU- 10, ALA 12)
17 96 15 2 0
18 100 13 0 0
19 97 14 2 0
20 95 17 0 1 (ALA 12)
all 86% 12% 1% 1%
*** ERROR: Graphics file "ramachandran.grf" not found.
*** FATAL ERROR: Program aborted.
MPI_Recv: process in local group is dead (rank 6, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 10, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 9, MPI_COMM_WORLD)
Rank (6, MPI_COMM_WORLD): Call stack within LAM:
Rank (6, MPI_COMM_WORLD): - MPI_Recv()
Rank (6, MPI_COMM_WORLD): - MPI_Bcast()
Rank (6, MPI_COMM_WORLD): - main()
MPI_Recv: process in local group is dead (rank 8, MPI_COMM_WORLD)
MPI_Recv: process in local group is dead (rank 7, MPI_COMM_WORLD)
Rank (8, MPI_COMM_WORLD): Call stack within LAM:
Rank (8, MPI_COMM_WORLD): - MPI_Recv()
Rank (8, MPI_COMM_WORLD): - MPI_Bcast()
Rank (8, MPI_COMM_WORLD): - main()
Rank (7, MPI_COMM_WORLD): Call stack within LAM:
Rank (7, MPI_COMM_WORLD): - MPI_Recv()
Rank (7, MPI_COMM_WORLD): - MPI_Bcast()
Rank (7, MPI_COMM_WORLD): - main()
Rank (10, MPI_COMM_WORLD): Call stack within LAM:
Rank (10, MPI_COMM_WORLD): - MPI_Recv()
Rank (10, MPI_COMM_WORLD): - MPI_Bcast()
Rank (10, MPI_COMM_WORLD): - main()
Rank (9, MPI_COMM_WORLD): Call stack within LAM:
Rank (9, MPI_COMM_WORLD): - MPI_Recv()
Rank (9, MPI_COMM_WORLD): - MPI_Bcast()
Rank (9, MPI_COMM_WORLD): - main()
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
03-Sep-2004 00:14:31