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CYANA 1.0.6 (pgi)
Copyright (c) 2002 Peter Guntert
Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann
All rights reserved.
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cyana> - celeg: read lib /usr/local/lib/cyana/lib/cyana.lib
Library file "/usr/local/lib/cyana/lib/cyana.lib" read, 50 residue types.
- celeg: read seq ./celeg.seq
Sequence file "./celeg.seq" read, 120 residues.
- celeg: peakcheck peaks=c13no,n15no,c13noar prot=celeg
------------------------------------------------------------
Peak list : c13no
Proton list: celeg
- peakcheck: read prot celeg unknown=warn
Chemical shift list "celeg.prot" read, 1203 chemical shifts.
- peakcheck: read peaks c13no
Peak list "c13no.peaks" read, 2582 peaks, 2393 assignments.
- peakcheck: atom shift unusual
Atom shift limit1 - limit2
N GLY 25 131.974 99.100 120.100
CG LYS+ 32 26.711 20.900 26.440
HA ASP- 52 2.993 3.090 6.160
QD1 LEU 71 1.756 -1.030 1.310
QB MET 102 2.632 1.200 2.570
5 shifts outside expected range.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.013 0.413 14
CA ASN 12 54.452 34.426 20.026 3
CG2 VAL 38 21.489 21.489 41.410 7
CA GLN 49 54.452 54.486 28.762 4
HB2 ASP- 52 2.694 2.693 0.284 9
HB3 LYS+ 58 1.447 1.445 0.069 12
6 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
295 3 41.410 CG2 VAL 38
308 1 -0.101 QG2 THR 10
308 2 -0.172 QG2 THR 10
362 3 41.086 CG2 VAL 38
465 1 -0.413 QG2 THR 10
465 2 -0.277 QG2 THR 10
466 1 0.330 QG2 THR 10
466 2 -0.277 QG2 THR 10
675 3 -28.762 CA GLN 49
699 3 -20.026 CA ASN 12
700 3 -20.026 CA ASN 12
701 3 -20.026 CA ASN 12
2137 1 0.284 HB2 ASP- 52
2251 1 0.282 HB2 ASP- 52
2674 1 -0.069 HB3 LYS+ 58
2675 1 -0.067 HB3 LYS+ 58
16 deviations larger than tolerance.
------------------------------------------------------------
Peak list : n15no
Proton list: celeg
- peakcheck: read prot celeg unknown=warn
Chemical shift list "celeg.prot" read, 1203 chemical shifts.
- peakcheck: read peaks n15no
Peak list "n15no.peaks" read, 1715 peaks, 1394 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.180 11
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
23 1 -0.348 QG2 THR 10
648 1 -0.291 QG2 THR 10
927 1 -0.127 QG2 THR 10
1244 1 -0.049 QG2 THR 10
1269 1 0.180 QG2 THR 10
1272 1 -0.143 QG2 THR 10
1306 1 0.301 HB2 ASP- 52
1345 1 0.140 HB3 LYS+ 58
1347 1 -0.126 HB3 LYS+ 58
1371 1 0.150 HB3 LYS+ 58
1508 1 0.155 HB3 LYS+ 58
1793 1 -0.180 HB3 LYS+ 58
1794 1 -0.053 HB3 LYS+ 58
1813 1 -0.079 HB3 LYS+ 58
1882 1 0.417 QG2 THR 10
1883 1 0.256 QG2 THR 10
1951 1 0.137 HB3 LYS+ 58
1952 1 -0.069 HB3 LYS+ 58
18 deviations larger than tolerance.
------------------------------------------------------------
Peak list : c13noar
Proton list: celeg
- peakcheck: read prot celeg unknown=warn
Chemical shift list "celeg.prot" read, 1203 chemical shifts.
- peakcheck: read peaks c13noar
Peak list "c13noar.peaks" read, 220 peaks, 184 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.066 0.050 1
HB2 ASP- 52 2.694 3.012 0.318 1
HB3 LYS+ 58 1.447 1.291 0.156 1
3 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
169 1 -0.156 HB3 LYS+ 58
176 1 0.318 HB2 ASP- 52
206 1 0.050 QG2 THR 10
3 deviations larger than tolerance.
- celeg: read prot ./celeg.prot
Chemical shift list "./celeg.prot" read, 1203 chemical shifts.
- celeg: read peaks ./c13no.peaks assigned integrated
Peak list "./c13no.peaks" read, 2393 peaks, 2393 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2393 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.013 0.413 14
CA ASN 12 54.452 34.426 20.026 3
CG2 VAL 38 21.489 21.489 41.410 7
CA GLN 49 54.452 54.486 28.762 4
HB2 ASP- 52 2.694 2.693 0.284 9
HB3 LYS+ 58 1.447 1.445 0.069 12
6 shifts with spread larger than tolerance.
- celeg: caliba bb=4.5E+06 dmax=5.5
Calibration class: backbone
772 of 2393 peaks, 772 of 2393 assignments selected.
Calibration function: 4.50E+06 * 1/d**6
664 upper limits added, 8 at lower, 1 at upper limit, average 3.47 A.
Calibration class: side-chain
945 of 2393 peaks, 945 of 2393 assignments selected.
945 of 2393 peaks, 945 of 2393 assignments selected.
Calibration function: 7.81E+05 * 1/d**4
733 upper limits added, 58 at lower, 148 at upper limit, average 4.58 A.
Calibration class: methyl
676 of 2393 peaks, 676 of 2393 assignments selected.
Calibration function: 2.60E+05 * 1/d**4
620 upper limits added, 26 at lower, 34 at upper limit, average 4.95 A.
- celeg: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 2017 upper limits, 2017 assignments.
- celeg: distance delete
2017 distance constraints deleted.
- celeg: read peaks ./n15no.peaks assigned integrated
Peak list "./n15no.peaks" read, 1394 peaks, 1394 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1394 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.180 11
3 shifts with spread larger than tolerance.
- celeg: caliba bb=1.0E+07 dmax=5.5
Calibration class: backbone
875 of 1394 peaks, 875 of 1394 assignments selected.
Calibration function: 1.00E+07 * 1/d**6
760 upper limits added, 1 at lower, 2 at upper limit, average 3.69 A.
Calibration class: side-chain
335 of 1394 peaks, 335 of 1394 assignments selected.
335 of 1394 peaks, 335 of 1394 assignments selected.
Calibration function: 1.74E+06 * 1/d**4
323 upper limits added, 9 at lower, 183 at upper limit, average 5.47 A.
Calibration class: methyl
184 of 1394 peaks, 184 of 1394 assignments selected.
Calibration function: 5.79E+05 * 1/d**4
184 upper limits added, 0 at lower, 61 at upper limit, average 5.71 A.
- celeg: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1267 upper limits, 1267 assignments.
- celeg: distance delete
1267 distance constraints deleted.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.180 11
3 shifts with spread larger than tolerance.
- celeg: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 184 peaks, 184 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 184 peaks set.
- celeg: caliba bb=1.0E+07 dmax=6.0
Calibration class: backbone
1 of 184 peaks, 1 of 184 assignments selected.
Calibration function: 1.00E+07 * 1/d**6
0 upper limits added.
Calibration class: side-chain
163 of 184 peaks, 163 of 184 assignments selected.
163 of 184 peaks, 163 of 184 assignments selected.
Calibration function: 1.74E+06 * 1/d**4
142 upper limits added, 0 at lower, 80 at upper limit, average 7.62 A.
Calibration class: methyl
20 of 184 peaks, 20 of 184 assignments selected.
Calibration function: 5.79E+05 * 1/d**4
20 upper limits added, 0 at lower, 7 at upper limit, average 8.16 A.
- celeg: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 162 upper limits, 162 assignments.
- celeg: distance delete
162 distance constraints deleted.
- celeg: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2017 upper limits, 2017 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1267 upper limits, 1267 assignments.
- celeg: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 162 upper limits, 162 assignments.
- celeg: distance modify
Number of modified constraints: 1920
- celeg: distance check
Distance constraint Score
Upper HA PHE 51 - HA LEU 57 25.75
Upper HA VAL 4 - HA PRO 23 19.25
Upper HA TYR 5 - HN ASP- 75 15.25
Upper HA LEU 7 - HN GLY 76 10.50
Upper HA ASP- 6 - HA LYS+ 21 14.25
Upper HA1 GLY 25 - HA SER 67 17.50
Upper HA2 GLY 25 - HA SER 67 17.50
Upper HA ALA 24 - HN LYS+ 69 10.75
Upper HN TYR 5 - HA ALA 24 13.00
Upper HA GLU- 36 - HN THR 41 10.00
Upper HA GLU- 36 - HN GLY 40 8.50
Upper HN ASN 29 - HA1 GLY 64 22.00
Upper HN ASN 29 - HA2 GLY 64 22.00
Upper HA TYR 5 - HA ASP- 75 15.25
Upper HN THR 10 - HA HIS 80 7.00
Upper HA ILE 48 - HA ALA 81 14.25
Upper HN GLN 49 - HA ALA 81 12.50
Upper HA ASP- 52 - HA TYR 77 12.25
Upper HB3 LEU 68 - HB VAL 73 8.75
Upper HB2 LEU 68 - HB VAL 73 8.75
Upper HG LEU 68 - HB VAL 73 8.75
Upper QE TYR 5 - HB2 LEU 68 9.50
Upper QE TYR 5 - HB3 LEU 68 9.50
Upper HA ALA 24 - HB2 LEU 68 14.50
Upper HA2 GLY 25 - HB3 SER 67 17.50
Upper HA1 GLY 25 - HB3 SER 67 17.50
Upper HA1 GLY 25 - HB2 SER 67 17.50
Upper HB VAL 4 - QG LYS+ 21 16.00
Upper HB VAL 4 - QD LYS+ 21 16.00
Upper HB ILE 9 - QG MET 18 8.00
Upper HB ILE 9 - HN MET 18 8.00
Upper HG12 ILE 9 - QE TYR 22 3.00
Upper HG13 ILE 9 - QE TYR 22 3.00
Upper HN ILE 9 - QB MET 18 8.00
Upper HA ASP- 6 - HB2 LYS+ 21 14.25
Upper HA ASP- 6 - HB3 LYS+ 21 14.25
Upper HA ASP- 6 - QG LYS+ 21 14.25
Upper HA ASP- 6 - QD LYS+ 21 14.25
Upper HN LEU 7 - QG LYS+ 21 14.75
Upper HA ALA 24 - HG LEU 68 14.50
Upper HA ALA 24 - HB3 LEU 68 14.50
Upper HA2 GLY 25 - HB2 SER 67 17.50
Upper QE TYR 5 - HA ALA 24 13.00
Upper HG2 MET 26 - HN LEU 31 3.75
Upper HG3 MET 26 - HN LEU 31 3.75
Upper HB3 LEU 28 - HA1 GLY 64 24.25
Upper HB2 LEU 28 - HA1 GLY 64 24.25
Upper QB ASN 29 - HA1 GLY 64 22.00
Upper QE TYR 22 - HD3 LYS+ 34 7.50
Upper QE TYR 22 - HG3 LYS+ 34 7.50
Upper QE TYR 22 - HG2 LYS+ 34 7.50
Upper QE TYR 22 - HB2 LYS+ 34 7.50
Upper QE TYR 22 - HD2 LYS+ 34 7.50
Upper HG2 GLU- 36 - HA THR 42 11.25
Upper HG3 GLU- 36 - HA THR 42 11.25
Upper HB2 SER 45 - HN THR 85 15.00
Upper HB3 SER 45 - HN THR 85 15.00
Upper HG2 MET 46 - HN VAL 82 10.00
Upper HE2 LYS+ 32 - HB3 MET 46 5.00
Upper HE3 LYS+ 32 - HB3 MET 46 5.00
Upper HE3 LYS+ 32 - HB2 MET 46 5.00
Upper HB ILE 48 - HN LEU 61 6.75
Upper HB3 GLN 49 - HB2 HIS 80 19.75
Upper HB2 GLN 49 - HD2 HIS 80 19.75
Upper HB3 GLN 49 - HD2 HIS 80 19.75
Upper HG LEU 50 - QD TYR 77 10.75
Upper HG LEU 50 - HA TYR 77 10.75
Upper HB3 PHE 51 - QB ARG+ 78 16.25
Upper HA PHE 51 - QE TYR 77 14.50
Upper HB2 PHE 51 - HN ARG+ 78 16.25
Upper HE3 LYS+ 58 - QE TYR 77 4.00
Upper HE2 LYS+ 58 - QE TYR 77 4.00
Upper QD LYS+ 58 - QE TYR 77 4.00
Upper HA PHE 51 - HG3 LYS+ 58 22.50
Upper HG3 LYS+ 58 - QE TYR 77 4.00
Upper HN ASP- 52 - HG3 LYS+ 58 13.75
Upper HA PHE 51 - HG2 LYS+ 58 22.50
Upper HG2 LYS+ 58 - QE TYR 77 4.00
Upper HN ASP- 52 - HG2 LYS+ 58 13.75
Upper HN ILE 48 - HG3 GLU- 60 5.50
Upper QB ASN 29 - HA2 GLY 64 22.00
Upper HB2 LEU 28 - HA2 GLY 64 24.25
Upper HB3 LEU 28 - HA2 GLY 64 24.25
Upper HB2 SER 27 - HA2 GLY 64 11.50
Upper HB2 SER 27 - HA1 GLY 64 11.50
Upper HD22 ASN 29 - HA1 GLY 64 22.00
Upper HA ALA 65 - QB SER 95 2.50
Upper HB2 PHE 51 - QB ARG+ 78 16.25
Upper HN LYS+ 66 - HG LEU 71 11.25
Upper HA SER 67 - HG LEU 71 14.50
Upper HG LEU 50 - HA VAL 73 3.50
Upper HA VAL 73 - QD TYR 77 7.25
Upper QD TYR 5 - HB VAL 73 7.00
Upper QD TYR 5 - HB2 ASP- 75 15.25
Upper HN ASP- 6 - HB2 ASP- 75 14.00
Upper QD TYR 5 - HB3 ASP- 75 15.25
Upper HN ASP- 6 - HB3 ASP- 75 14.00
Upper QD TYR 5 - HA ASP- 75 15.25
Upper HB3 ASP- 6 - HA1 GLY 76 16.50
Upper HB3 ASP- 6 - HA2 GLY 76 16.50
Upper HG LEU 50 - QB TYR 77 10.75
Upper QD PHE 51 - HB2 HIS 80 8.50
Upper HN GLN 49 - HB2 HIS 80 19.75
Upper HB2 GLN 49 - HB3 HIS 80 19.75
Upper HB3 GLN 49 - HB3 HIS 80 19.75
Upper HB2 GLN 49 - HB2 HIS 80 19.75
Upper HB2 LEU 50 - HB3 LYS+ 58 18.50
Upper HB3 LEU 50 - HB3 LYS+ 58 18.50
Upper QE TYR 5 - HA LYS+ 69 7.00
Upper HA ASP- 52 - QD TYR 77 12.25
Upper HA ASP- 52 - QE TYR 77 12.25
Upper HB3 ASP- 52 - QE TYR 77 12.25
Upper HB2 ASP- 52 - QE TYR 77 12.25
Upper HG LEU 50 - HA ILE 79 13.50
Upper HG3 GLU- 3 - QB ALA 24 12.00
Upper QG2 VAL 4 - HA PRO 23 19.25
Upper QG1 VAL 4 - HA PRO 23 19.25
Upper QG1 VAL 4 - QD LYS+ 21 16.00
Upper QG2 VAL 4 - QD LYS+ 21 16.00
Upper QD1 ILE 9 - QE TYR 22 3.00
Upper QD1 ILE 9 - QD TYR 22 3.00
Upper QD1 ILE 9 - HN ILE 79 3.00
Upper QG2 THR 11 - HA VAL 39 4.50
Upper QG2 THR 11 - HA HIS 80 8.50
Upper QG2 THR 11 - HN ALA 81 10.75
Upper QG2 ILE 9 - QG MET 18 8.00
Upper QG2 ILE 9 - QB MET 18 8.00
Upper QG1 VAL 4 - HB2 LYS+ 21 16.00
Upper QG1 VAL 4 - HB3 LYS+ 21 16.00
Upper QG1 VAL 4 - HG3 PRO 23 19.25
Upper QG1 VAL 4 - HG2 PRO 23 19.25
Upper QB ALA 24 - HB3 LYS+ 69 10.75
Upper QB GLU- 3 - QB ALA 24 12.00
Upper QB ALA 24 - HB2 LYS+ 69 10.75
Upper HG2 GLU- 3 - QB ALA 24 12.00
Upper HA GLU- 3 - QB ALA 24 12.00
Upper HA VAL 4 - QB ALA 24 17.00
Upper QE TYR 5 - QB ALA 24 13.00
Upper QD TYR 5 - QB ALA 24 13.00
Upper QB ALA 24 - HN LYS+ 69 10.75
Upper HN TYR 5 - QB ALA 24 13.00
Upper HG2 MET 26 - QD1 LEU 68 18.50
Upper HG2 MET 26 - QD2 LEU 68 18.50
Upper HB2 MET 26 - QD1 LEU 68 18.50
Upper HB3 MET 26 - QD1 LEU 68 18.50
Upper HB3 MET 26 - QD2 LEU 68 18.50
Upper QD2 LEU 28 - HA2 GLY 64 24.25
Upper QD2 LEU 28 - HB2 LEU 61 7.00
Upper QD1 LEU 28 - HA1 GLY 64 24.25
Upper HA GLU- 36 - QG2 THR 41 10.00
Upper QG2 VAL 39 - HB3 ASP- 83 6.50
Upper QG2 VAL 39 - HB2 ASP- 83 6.50
Upper QG2 THR 41 - HA ASP- 83 3.50
Upper QG2 THR 41 - HN VAL 84 2.00
Upper QG2 THR 41 - HB2 ASP- 83 3.50
Upper QG2 THR 41 - HB3 ASP- 83 3.50
Upper HB2 SER 45 - QG2 THR 85 15.00
Upper HB2 SER 45 - QG1 VAL 84 20.50
Upper HA SER 45 - QG1 VAL 84 20.50
Upper QG2 THR 41 - HB3 MET 46 6.25
Upper HB3 MET 46 - QG2 VAL 84 25.50
Upper QG2 THR 41 - HB2 MET 46 6.25
Upper HB2 MET 46 - QG2 VAL 84 25.50
Upper QG2 THR 41 - HA MET 46 6.25
Upper HD3 ARG+ 47 - QG1 VAL 82 17.25
Upper HD3 ARG+ 47 - QG2 VAL 84 18.50
Upper HD2 ARG+ 47 - QG2 VAL 84 18.50
Upper HD2 ARG+ 47 - QG1 VAL 82 17.25
Upper HB3 ARG+ 47 - QG2 VAL 84 18.50
Upper HB3 ARG+ 47 - QG1 VAL 82 17.25
Upper HB2 ARG+ 47 - QG2 VAL 84 18.50
Upper HB2 ARG+ 47 - QG1 VAL 82 17.25
Upper QD1 ILE 48 - QB ALA 81 14.25
Upper HE3 LYS+ 32 - QD1 ILE 48 4.00
Upper HE2 LYS+ 32 - QD1 ILE 48 4.00
Upper HA LYS+ 32 - QD1 ILE 48 4.00
Upper QG2 ILE 48 - HG LEU 61 6.75
Upper QG2 ILE 48 - HA ALA 81 14.25
Upper QD1 ILE 48 - HA ALA 81 14.25
Upper QD1 ILE 48 - HN VAL 82 11.00
Upper QD1 ILE 48 - HN ALA 81 14.25
Upper QG2 ILE 48 - HN LEU 61 6.75
Upper QG2 ILE 48 - HN HIS 80 11.50
Upper HG LEU 50 - QD1 ILE 79 13.50
Upper HE22 GLN 49 - QD1 LEU 57 12.50
Upper HE22 GLN 49 - QD2 LEU 57 12.50
Upper QE PHE 51 - QD2 LEU 57 25.75
Upper HG3 GLN 49 - QD2 LEU 57 12.50
Upper HG2 GLN 49 - QD2 LEU 57 12.50
Upper QD1 LEU 28 - HB2 LEU 61 7.00
Upper QD1 LEU 28 - HB3 LEU 61 7.00
Upper HN LEU 50 - QD1 LEU 61 4.75
Upper QD1 LEU 28 - HA2 GLY 64 24.25
Upper QD2 LEU 28 - HA1 GLY 64 24.25
Upper QB ALA 65 - QB SER 95 2.50
Upper HD22 ASN 29 - QB ALA 65 16.75
Upper HB2 ASP- 63 - QD2 LEU 71 5.50
Upper HB3 ASP- 63 - QD2 LEU 71 5.50
Upper QD1 LEU 50 - HA1 GLY 72 5.00
Upper QD1 LEU 50 - HA2 GLY 72 5.00
Upper HA LEU 50 - QG2 ILE 79 13.50
Upper HA LEU 50 - QD1 ILE 79 13.50
Upper HN PHE 51 - QD1 ILE 79 11.75
Upper HB3 SER 45 - QG1 VAL 84 20.50
Upper HB3 SER 45 - QG2 VAL 84 20.50
Upper HB3 SER 45 - QG2 THR 85 15.00
Upper HA SER 45 - QG2 VAL 84 20.50
Upper QB ALA 65 - HA SER 95 2.50
Upper HA THR 11 - HN ALA 81 10.75
Upper HN THR 10 - HN ALA 81 6.25
Upper HA THR 10 - HN ALA 81 6.25
Upper HA LEU 50 - HN HIS 80 14.75
Upper HA ILE 9 - HN ILE 79 3.00
Upper HN GLU- 8 - HN ILE 79 2.00
Upper HN ARG+ 47 - HA ASP- 83 17.50
Upper HN ARG+ 47 - HA ALA 81 10.75
Upper HN GLN 49 - HA ILE 79 10.75
Upper HA VAL 4 - HN ALA 24 17.00
Upper HN TYR 5 - HN ALA 24 13.00
Upper HA GLU- 3 - HN ALA 24 12.00
Upper HN LEU 7 - HA LYS+ 21 14.75
Upper HN LEU 7 - HN LYS+ 20 8.25
Upper HN LEU 7 - HA LYS+ 20 8.25
Upper HA GLU- 8 - HN LYS+ 20 7.00
Upper HN ILE 9 - HN LYS+ 20 7.00
Upper HN ASP- 6 - HA ASP- 75 14.00
Upper HN ASP- 6 - HN TYR 77 8.75
Upper HN TYR 5 - HN TYR 22 14.50
Upper HN TYR 5 - HA PRO 23 14.00
Upper HA MET 46 - HN VAL 84 25.50
Upper HN ARG+ 47 - HN VAL 84 18.50
Upper HN MET 26 - HN LEU 68 18.50
Upper HA ASP- 6 - HN TYR 22 11.75
Upper HA LEU 7 - HN TYR 77 9.50
Upper HA THR 10 - HN MET 18 4.75
Upper HA LYS+ 69 - HN VAL 73 6.25
Upper HA LEU 68 - HN VAL 73 8.75
Upper HA ASP- 6 - HN LYS+ 21 14.25
Upper HN LEU 7 - HN LYS+ 21 14.75
Upper HN PHE 51 - HN ARG+ 78 16.25
Upper HA ASP- 52 - HN ARG+ 78 10.25
Upper HN THR 10 - HN ILE 79 3.25
Upper HN ASP- 52 - HA LEU 57 15.50
Upper HA ASP- 30 - HN LYS+ 34 5.00
Upper HN ARG+ 47 - HN VAL 82 17.25
Upper HA MET 46 - HN VAL 82 10.00
Upper HA ALA 24 - HN LEU 68 14.50
Upper HA LEU 28 - HN LYS+ 32 5.75
Upper HA PHE 51 - HN GLN 56 13.75
Upper HN ASN 12 - HA VAL 82 14.50
Upper HN THR 11 - HA HIS 80 8.50
Upper HN GLY 53 - HA TYR 77 7.25
Upper HA PHE 51 - HN LYS+ 58 22.50
Upper HN ASP- 52 - HN LYS+ 58 13.75
Upper HN ILE 9 - HN MET 18 8.00
Upper HN LEU 28 - HN LYS+ 66 4.25
Upper HN GLU- 8 - HA ARG+ 78 3.25
Upper HN LEU 7 - HN TYR 22 12.75
Upper HN VAL 4 - HN ALA 24 17.00
Upper HN THR 11 - HN ALA 81 10.75
Upper HN MET 46 - HN VAL 84 25.50
Upper HN SER 45 - HN VAL 84 20.50
Upper HN ILE 48 - HN LEU 61 6.75
Upper HN GLN 49 - HN HIS 80 19.75
Upper HN LEU 50 - HN GLY 59 7.00
Upper HN LEU 50 - HN LYS+ 58 18.50
Upper HN LEU 50 - HN LEU 61 4.75
Upper HA PHE 51 - HN LEU 57 25.75
Upper HA TYR 5 - HN GLY 76 11.50
Upper HA ASP- 6 - HN GLY 76 16.50
Upper HA ILE 48 - HN VAL 82 11.00
Upper HA SER 45 - HN VAL 84 20.50
Upper HA SER 45 - HN THR 85 15.00
Upper HA VAL 4 - HN TYR 22 18.00
Upper HA LEU 35 - HN VAL 39 9.25
Upper HA LEU 68 - HN GLY 72 11.25
Upper HN PHE 51 - HA ILE 79 11.75
Upper HN PHE 51 - HA LEU 57 25.75
Upper HA PHE 51 - HN GLY 59 7.50
Upper HN ILE 9 - HA GLU- 19 8.00
Upper HN GLY 25 - HB2 SER 67 17.50
Upper HN GLY 25 - HB3 SER 67 17.50
Upper QB GLU- 3 - HN GLY 25 5.00
Upper HB THR 11 - HN ALA 81 10.75
Upper QD PHE 51 - HN HIS 80 8.50
Upper HB2 GLN 49 - HN HIS 80 19.75
Upper QE PHE 51 - HN LEU 57 25.75
Upper QD PHE 51 - HN LEU 57 25.75
Upper HN GLN 49 - HD2 HIS 80 19.75
Upper QB GLU- 3 - HN ALA 24 12.00
Upper QE TYR 5 - HN ALA 24 13.00
Upper HN ILE 48 - HG2 GLU- 60 5.50
Upper HN ASP- 6 - QG LYS+ 21 14.25
Upper HN TYR 5 - QG LYS+ 21 13.75
Upper HB3 SER 45 - HN VAL 84 20.50
Upper HB2 SER 45 - HN VAL 84 20.50
Upper HB VAL 4 - HN TYR 22 18.00
Upper HG LEU 50 - HN TYR 77 10.75
Upper HB3 LEU 68 - HN VAL 73 8.75
Upper QE TYR 5 - HN VAL 73 7.00
Upper HB2 LEU 68 - HN VAL 73 8.75
Upper QD LYS+ 66 - HN LEU 71 11.25
Upper HB3 PHE 51 - HN ARG+ 78 16.25
Upper HG LEU 50 - HN ARG+ 78 11.75
Upper HN LYS+ 66 - QB SER 95 1.50
Upper HN ASP- 52 - QD LYS+ 58 13.75
Upper HG3 MET 46 - HN VAL 82 10.00
Upper QD PHE 51 - HN GLN 56 13.75
Upper QD TYR 5 - HN ASP- 75 15.25
Upper QE TYR 5 - HN ASP- 75 15.25
Upper HG2 GLU- 36 - HN VAL 43 9.00
Upper HG3 GLU- 36 - HN VAL 43 9.00
Upper HN ASN 12 - HE1 HIS 80 5.50
Upper HG3 GLU- 36 - HN THR 41 10.00
Upper HN ASP- 83 - HD21 ASN 88 6.75
Upper HB3 ASP- 83 - HD21 ASN 88 6.75
Upper HB3 ASP- 83 - HD22 ASN 88 6.75
Upper HD22 ASN 12 - HD22 ASN 88 6.50
Upper HD21 ASN 29 - HA ALA 65 16.75
Upper HD21 ASN 29 - HA1 GLY 64 22.00
Upper HD21 ASN 29 - HA2 GLY 64 22.00
Upper HD22 ASN 29 - HA ALA 65 16.75
Upper HD22 ASN 29 - HA2 GLY 64 22.00
Upper HB3 ASP- 6 - HN GLY 76 16.50
Upper HB2 ASP- 6 - HN GLY 76 16.50
Upper HG LEU 7 - HN GLY 76 10.50
Upper QD TYR 5 - HN GLY 76 11.50
Upper HG LEU 28 - HN GLY 64 24.25
Upper HE21 GLN 49 - QB GLU- 60 6.00
Upper HE22 GLN 49 - QB GLU- 60 6.00
Upper HN THR 11 - QB MET 18 0.50
Upper HN GLY 53 - QE TYR 77 7.25
Upper HN GLY 53 - QD TYR 77 7.25
Upper QD PHE 51 - HN LYS+ 58 22.50
Upper HD22 ASN 12 - HN ASP- 83 9.25
Upper HD21 ASN 12 - QG GLU- 89 4.25
Upper HD21 ASN 12 - HN ASP- 83 9.25
Upper HN LEU 7 - QD TYR 22 12.75
Upper HN ASP- 83 - HD22 ASN 88 6.75
Upper HD21 ASN 12 - HD22 ASN 88 6.50
Upper QD TYR 5 - HN ALA 24 13.00
Upper HD22 ASN 29 - HN ALA 65 16.75
Upper HD21 ASN 29 - HN ALA 65 16.75
Upper QD PHE 51 - HN ASP- 55 4.25
Upper QD TYR 5 - HN LEU 68 9.50
Upper QE TYR 5 - HN LEU 68 9.50
Upper QD TYR 5 - HN LYS+ 69 7.00
Upper QE TYR 5 - HN ASP- 70 1.50
Upper QD TYR 5 - HN VAL 73 7.00
Upper QD PHE 51 - HN ARG+ 78 16.25
Upper HN ASN 12 - HB VAL 82 14.50
Upper HD21 ASN 12 - HB VAL 82 14.50
Upper HD22 ASN 12 - HB VAL 82 14.50
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HB2 TYR 5 - HN TYR 22 14.50
Upper HB3 TYR 5 - HN TYR 22 14.50
Upper HG2 GLU- 36 - HN THR 41 10.00
Upper HN GLN 49 - HB3 HIS 80 19.75
Upper HN PHE 51 - QD TYR 77 14.50
Upper HN PHE 51 - QB TYR 77 14.50
Upper HN ALA 65 - HG LEU 71 4.50
Upper HN SER 67 - HG LEU 71 14.50
Upper HG LEU 7 - HN TYR 77 9.50
Upper HB3 GLN 49 - HN HIS 80 19.75
Upper HN PHE 51 - QB ARG+ 78 16.25
Upper QG2 THR 10 - HN ALA 81 6.25
Upper HN GLU- 3 - QB ALA 24 12.00
Upper QD1 ILE 9 - HN LYS+ 20 7.00
Upper QG2 ILE 9 - HN MET 18 8.00
Upper QG2 THR 41 - HN MET 46 6.25
Upper QG2 THR 11 - HN VAL 39 4.50
Upper QG2 THR 41 - HN SER 45 5.25
Upper HD22 ASN 12 - QG2 VAL 39 5.50
Upper QB ALA 13 - HD21 ASN 88 5.00
Upper HD21 ASN 29 - QB ALA 65 16.75
Upper HE21 GLN 49 - QD1 LEU 57 12.50
Upper HE21 GLN 49 - QD2 LEU 57 12.50
Upper QG2 THR 10 - HN THR 14 3.50
Upper HN LEU 50 - QD2 LEU 61 4.75
Upper HD21 ASN 12 - QG1 VAL 82 14.50
Upper HD22 ASN 12 - QG1 VAL 82 14.50
Upper HD21 ASN 12 - QG2 VAL 39 5.50
Upper HN GLN 49 - QB ALA 81 12.50
Upper QB ALA 24 - HN ASP- 70 3.25
Upper QB ALA 13 - HD22 ASN 88 5.00
Upper QD TYR 5 - HA ALA 24 13.00
Upper QD TYR 5 - HA ARG+ 74 10.75
Upper QD TYR 5 - HB2 LEU 68 9.50
Upper QD TYR 5 - HB3 LEU 68 9.50
Upper QE TYR 5 - HN GLY 72 3.00
Upper QE TYR 5 - HN LYS+ 69 7.00
Upper QE TYR 5 - HA ARG+ 74 10.75
Upper QE TYR 5 - HB VAL 73 7.00
Upper QE TYR 22 - HA LYS+ 34 7.50
Upper QE TYR 22 - HB3 LYS+ 34 7.50
Upper QD PHE 51 - HA GLN 56 13.75
Upper QE PHE 51 - HB2 HIS 80 8.50
Upper QE PHE 51 - HB3 HIS 80 8.50
Upper QE PHE 51 - HB2 LEU 57 25.75
Upper QE PHE 51 - HB3 LEU 57 25.75
Upper QD PHE 51 - HA LEU 57 25.75
Upper QE PHE 51 - HA LEU 57 25.75
Upper QD PHE 51 - HB3 HIS 80 8.50
Upper HA1 GLY 53 - QE TYR 77 7.25
Upper HA2 GLY 53 - QE TYR 77 7.25
Upper HA VAL 73 - QE TYR 77 7.25
Upper HB3 ASN 12 - HE1 HIS 80 5.50
Upper HA GLN 49 - HD2 HIS 80 19.75
Upper HB2 ASN 12 - HE1 HIS 80 5.50
Upper HA ASN 12 - HE1 HIS 80 5.50
Upper HA THR 11 - HE1 HIS 80 8.50
Upper QB GLU- 60 - QD PHE 91 3.00
Upper QB GLU- 60 - QE PHE 91 3.00
Upper HB VAL 84 - QD PHE 91 1.00
Upper QD PHE 51 - QD2 LEU 57 25.75
Upper QE PHE 51 - QD1 LEU 57 25.75
Upper QD PHE 51 - QD1 LEU 57 25.75
Upper QG2 THR 10 - HE1 HIS 80 7.00
Upper QG GLU- 3 - QB ALA 24 12.00
Upper QQG VAL 4 - HN LYS+ 21 16.00
Upper QQG VAL 4 - HA LYS+ 21 16.00
Upper QQG VAL 4 - QB LYS+ 21 16.00
Upper QG2 VAL 4 - HB2 LYS+ 21 16.00
Upper QG2 VAL 4 - HB3 LYS+ 21 16.00
Upper QQG VAL 4 - QG LYS+ 21 16.00
Upper QQG VAL 4 - QD LYS+ 21 16.00
Upper QQG VAL 4 - HN TYR 22 18.00
Upper QQG VAL 4 - HA TYR 22 18.00
Upper QQG VAL 4 - QB TYR 22 18.00
Upper QQG VAL 4 - HA PRO 23 19.25
Upper QQG VAL 4 - QG PRO 23 19.25
Upper QG2 VAL 4 - HG2 PRO 23 19.25
Upper QG2 VAL 4 - HG3 PRO 23 19.25
Upper QQG VAL 4 - QD PRO 23 19.25
Upper QQG VAL 4 - HN ALA 24 17.00
Upper HN TYR 5 - QB TYR 22 14.50
Upper HN TYR 5 - QQD LEU 68 9.50
Upper HA TYR 5 - QB ASP- 75 15.25
Upper QD TYR 5 - QQD LEU 68 9.50
Upper QD TYR 5 - QQG VAL 73 7.00
Upper QD TYR 5 - QB ASP- 75 15.25
Upper QE TYR 5 - QQD LEU 68 9.50
Upper QE TYR 5 - QQG VAL 73 7.00
Upper QE TYR 5 - QD ARG+ 74 10.75
Upper QE TYR 5 - QB ASP- 75 15.25
Upper QB ASP- 6 - HN LYS+ 20 7.00
Upper QB ASP- 6 - HN GLY 76 16.50
Upper QB ASP- 6 - QA GLY 76 16.50
Upper HB2 ASP- 6 - HA1 GLY 76 16.50
Upper HB2 ASP- 6 - HA2 GLY 76 16.50
Upper HN LEU 7 - QB LYS+ 20 8.25
Upper HN LEU 7 - QB LYS+ 21 14.75
Upper QB LEU 7 - HN LYS+ 20 8.25
Upper QB LEU 7 - QD TYR 22 12.75
Upper QB LEU 7 - QE TYR 22 12.75
Upper QQD LEU 7 - HN LYS+ 21 14.75
Upper QQD LEU 7 - HN TYR 22 12.75
Upper QQD LEU 7 - HA TYR 22 12.75
Upper QQD LEU 7 - QB TYR 22 12.75
Upper QQD LEU 7 - QD TYR 22 12.75
Upper QQD LEU 7 - QE TYR 22 12.75
Upper QQD LEU 7 - HA ASP- 75 5.25
Upper QQD LEU 7 - HN GLY 76 10.50
Upper QQD LEU 7 - HN TYR 77 9.50
Upper QQD LEU 7 - QB TYR 77 9.50
Upper QQD LEU 7 - QD TYR 77 9.50
Upper QQD LEU 7 - HN ARG+ 78 4.50
Upper QQD LEU 7 - HA ARG+ 78 4.50
Upper HN ILE 9 - QB LYS+ 20 7.00
Upper QG1 ILE 9 - HN MET 18 8.00
Upper QG1 ILE 9 - HN LYS+ 20 7.00
Upper QG1 ILE 9 - QB LYS+ 20 7.00
Upper QG1 ILE 9 - QG LYS+ 20 7.00
Upper QD1 ILE 9 - QB LYS+ 20 7.00
Upper HN THR 10 - QB HIS 80 7.00
Upper HB THR 11 - QQG VAL 38 3.25
Upper QG2 THR 11 - QQG VAL 38 3.25
Upper HN ASN 12 - QQG VAL 82 14.50
Upper QB ASN 12 - QQG VAL 82 14.50
Upper QD2 ASN 12 - QQG VAL 39 5.50
Upper HD21 ASN 12 - QG1 VAL 39 5.50
Upper HD22 ASN 12 - QG1 VAL 39 5.50
Upper QD2 ASN 12 - HA VAL 82 14.50
Upper QD2 ASN 12 - QQG VAL 82 14.50
Upper HD21 ASN 12 - QG2 VAL 82 14.50
Upper HD22 ASN 12 - QG2 VAL 82 14.50
Upper QD2 ASN 12 - HN ASP- 83 9.25
Upper QD2 ASN 12 - QB ASP- 83 9.25
Upper QD2 ASN 12 - QD2 ASN 88 6.50
Upper HD21 ASN 12 - HD21 ASN 88 6.50
Upper HD22 ASN 12 - HD21 ASN 88 6.50
Upper HN ALA 13 - QQG VAL 82 7.00
Upper HA ALA 13 - QD2 ASN 88 5.00
Upper QB TYR 22 - QQD LEU 68 0.00
Upper QD TYR 22 - QQD LEU 31 1.00
Upper QE TYR 22 - QQD LEU 31 1.00
Upper QE TYR 22 - QE LYS+ 34 7.50
Upper QE TYR 22 - QQD LEU 35 4.00
Upper HN ALA 24 - QB LEU 68 14.50
Upper HN ALA 24 - QQD LEU 68 14.50
Upper HA ALA 24 - QB LEU 68 14.50
Upper HA ALA 24 - QQD LEU 68 14.50
Upper HA ALA 24 - QB LYS+ 69 10.75
Upper QB ALA 24 - QB LYS+ 69 10.75
Upper HN GLY 25 - QB SER 67 17.50
Upper HN GLY 25 - QB LEU 68 20.75
Upper HN GLY 25 - QQD LEU 68 20.75
Upper QA GLY 25 - HA SER 67 17.50
Upper QA GLY 25 - QB SER 67 17.50
Upper QA GLY 25 - HN LEU 68 20.75
Upper QA GLY 25 - HN LYS+ 69 10.25
Upper HN MET 26 - QB SER 67 13.50
Upper HN MET 26 - QB LEU 68 18.50
Upper HN MET 26 - QQD LEU 68 18.50
Upper QB MET 26 - HG LEU 68 18.50
Upper QB MET 26 - QQD LEU 68 18.50
Upper HB2 MET 26 - QD2 LEU 68 18.50
Upper QG MET 26 - HN LEU 31 3.75
Upper QG MET 26 - QB LEU 31 3.75
Upper QG MET 26 - QQD LEU 68 18.50
Upper HG3 MET 26 - QD1 LEU 68 18.50
Upper HG3 MET 26 - QD2 LEU 68 18.50
Upper HN SER 27 - QQD LEU 68 7.25
Upper QB SER 27 - QA GLY 64 11.50
Upper HB3 SER 27 - HA1 GLY 64 11.50
Upper HB3 SER 27 - HA2 GLY 64 11.50
Upper HN LEU 28 - QA GLY 64 24.25
Upper QB LEU 28 - QA GLY 64 24.25
Upper QB LEU 28 - HN LYS+ 66 4.25
Upper HG LEU 28 - QA GLY 64 24.25
Upper QQD LEU 28 - HN LYS+ 32 5.75
Upper QQD LEU 28 - HN LEU 61 7.00
Upper QQD LEU 28 - HA LEU 61 7.00
Upper QQD LEU 28 - QB LEU 61 7.00
Upper QD2 LEU 28 - HB3 LEU 61 7.00
Upper QQD LEU 28 - HN THR 62 5.00
Upper QQD LEU 28 - HA THR 62 5.00
Upper QQD LEU 28 - HN ASP- 63 12.25
Upper QQD LEU 28 - HN GLY 64 24.25
Upper QQD LEU 28 - QA GLY 64 24.25
Upper QQD LEU 28 - HN ALA 65 16.25
Upper QQD LEU 28 - HN LYS+ 66 4.25
Upper QQD LEU 28 - QQD LEU 71 0.00
Upper HN ASN 29 - QA GLY 64 22.00
Upper HA ASN 29 - QA GLY 64 22.00
Upper QD2 ASN 29 - HN GLY 64 22.00
Upper QD2 ASN 29 - QA GLY 64 22.00
Upper QD2 ASN 29 - HA ALA 65 16.75
Upper HA LEU 31 - QQD LEU 35 7.50
Upper QQD LEU 31 - HN LEU 35 7.50
Upper QQD LEU 31 - HG LEU 35 7.50
Upper QE LYS+ 32 - HN MET 46 5.00
Upper QE LYS+ 32 - QB MET 46 5.00
Upper HE2 LYS+ 32 - HB2 MET 46 5.00
Upper QE LYS+ 32 - HN ILE 48 4.00
Upper QE LYS+ 32 - QD1 ILE 48 4.00
Upper HN LYS+ 33 - QQG VAL 43 1.00
Upper HA LYS+ 33 - QQG VAL 43 1.00
Upper HN LEU 35 - QQG VAL 39 9.25
Upper HN LEU 35 - QQG VAL 43 4.75
Upper HA LEU 35 - QQG VAL 39 9.25
Upper QB LEU 35 - HN VAL 39 9.25
Upper QB LEU 35 - QQG VAL 39 9.25
Upper QQD LEU 35 - HN VAL 39 9.25
Upper HN GLU- 36 - QQG VAL 43 9.00
Upper QB GLU- 36 - HN THR 41 10.00
Upper QB GLU- 36 - QG2 THR 41 10.00
Upper QB GLU- 36 - HA THR 42 11.25
Upper QB GLU- 36 - HN VAL 43 9.00
Upper QB GLU- 36 - QQG VAL 43 9.00
Upper QG GLU- 36 - HN GLY 40 8.50
Upper QG GLU- 36 - QG2 THR 41 10.00
Upper QG GLU- 36 - HN THR 42 11.25
Upper QG GLU- 36 - HA THR 42 11.25
Upper QG GLU- 36 - HN VAL 43 9.00
Upper QG GLU- 36 - QQG VAL 43 9.00
Upper QQG VAL 39 - HN VAL 82 5.00
Upper QQG VAL 39 - HA VAL 82 5.00
Upper QQG VAL 39 - HB VAL 82 5.00
Upper QQG VAL 39 - HN ASP- 83 6.50
Upper QQG VAL 39 - QB ASP- 83 6.50
Upper QG1 VAL 39 - HB2 ASP- 83 6.50
Upper QG1 VAL 39 - HB3 ASP- 83 6.50
Upper QQG VAL 39 - QD2 ASN 88 0.00
Upper QG2 THR 41 - QB SER 45 5.25
Upper QG2 THR 41 - QB MET 46 6.25
Upper QG2 THR 41 - QG MET 46 6.25
Upper QG2 THR 41 - QB ASP- 83 3.50
Upper HA SER 45 - QQG VAL 84 20.50
Upper QB SER 45 - QQG VAL 84 20.50
Upper HB2 SER 45 - QG2 VAL 84 20.50
Upper QB SER 45 - HN THR 85 15.00
Upper QB SER 45 - QG2 THR 85 15.00
Upper HN MET 46 - QQG VAL 84 25.50
Upper HA MET 46 - QQG VAL 84 25.50
Upper QB MET 46 - HN VAL 84 25.50
Upper QB MET 46 - QQG VAL 84 25.50
Upper HB2 MET 46 - QG1 VAL 84 25.50
Upper HB3 MET 46 - QG1 VAL 84 25.50
Upper QG MET 46 - QQG VAL 82 10.00
Upper QG MET 46 - HN VAL 84 25.50
Upper QG MET 46 - QQG VAL 84 25.50
Upper HN ARG+ 47 - QQG VAL 82 17.25
Upper HN ARG+ 47 - QQG VAL 84 18.50
Upper QB ARG+ 47 - HN VAL 82 17.25
Upper QB ARG+ 47 - QQG VAL 82 17.25
Upper HB2 ARG+ 47 - QG2 VAL 82 17.25
Upper HB3 ARG+ 47 - QG2 VAL 82 17.25
Upper QB ARG+ 47 - QQG VAL 84 18.50
Upper HB2 ARG+ 47 - QG1 VAL 84 18.50
Upper HB3 ARG+ 47 - QG1 VAL 84 18.50
Upper QG ARG+ 47 - QQG VAL 84 18.50
Upper QD ARG+ 47 - QQG VAL 82 17.25
Upper HD2 ARG+ 47 - QG2 VAL 82 17.25
Upper HD3 ARG+ 47 - QG2 VAL 82 17.25
Upper QD ARG+ 47 - QQG VAL 84 18.50
Upper HD2 ARG+ 47 - QG1 VAL 84 18.50
Upper HD3 ARG+ 47 - QG1 VAL 84 18.50
Upper HB ILE 48 - QB LEU 61 6.75
Upper QG2 ILE 48 - QB LEU 61 6.75
Upper HN GLN 49 - QB HIS 80 19.75
Upper HA GLN 49 - QQD LEU 57 12.50
Upper QB GLN 49 - QB HIS 80 19.75
Upper QB GLN 49 - HD2 HIS 80 19.75
Upper QG GLN 49 - QQD LEU 57 12.50
Upper HG2 GLN 49 - QD1 LEU 57 12.50
Upper HG3 GLN 49 - QD1 LEU 57 12.50
Upper QE2 GLN 49 - QQD LEU 57 12.50
Upper QE2 GLN 49 - QG GLU- 60 6.00
Upper HN LEU 50 - QQD LEU 57 20.25
Upper HN LEU 50 - QB LYS+ 58 18.50
Upper HN LEU 50 - QQD LEU 61 4.75
Upper QB LEU 50 - QB LYS+ 58 18.50
Upper HB2 LEU 50 - HB2 LYS+ 58 18.50
Upper HB3 LEU 50 - HB2 LYS+ 58 18.50
Upper QB LEU 50 - QQD LEU 61 4.75
Upper QB LEU 50 - QD TYR 77 10.75
Upper HG LEU 50 - QQG VAL 73 3.50
Upper QQD LEU 50 - QB LYS+ 58 18.50
Upper QQD LEU 50 - QA GLY 72 5.00
Upper QD2 LEU 50 - HA1 GLY 72 5.00
Upper QD2 LEU 50 - HA2 GLY 72 5.00
Upper QQD LEU 50 - QD TYR 77 10.75
Upper QQD LEU 50 - QE TYR 77 10.75
Upper HN PHE 51 - QB LYS+ 58 22.50
Upper HA PHE 51 - QQD LEU 57 25.75
Upper HA PHE 51 - QG LYS+ 58 22.50
Upper QB PHE 51 - HN ASP- 55 4.25
Upper QB PHE 51 - HA ASP- 55 4.25
Upper QB PHE 51 - HN GLN 56 13.75
Upper QB PHE 51 - QD TYR 77 14.50
Upper QB PHE 51 - HN ARG+ 78 16.25
Upper QB PHE 51 - QB ARG+ 78 16.25
Upper QD PHE 51 - QB LEU 57 25.75
Upper QD PHE 51 - QB LYS+ 58 22.50
Upper QD PHE 51 - QB HIS 80 8.50
Upper QE PHE 51 - QQD LEU 57 25.75
Upper QE PHE 51 - QB HIS 80 8.50
Upper HN ASP- 52 - QG GLN 56 9.25
Upper HN ASP- 52 - QQD LEU 57 15.50
Upper HN ASP- 52 - QG LYS+ 58 13.75
Upper QB ASP- 52 - QG LYS+ 58 13.75
Upper QB ASP- 52 - QD TYR 77 12.25
Upper QG GLU- 60 - QD PHE 91 3.00
Upper QG GLU- 60 - QE PHE 91 3.00
Upper HN THR 62 - QQD LEU 71 3.00
Upper HN ASP- 63 - QQD LEU 71 5.50
Upper QB ASP- 63 - QQD LEU 71 5.50
Upper HB2 ASP- 63 - QD1 LEU 71 5.50
Upper HB3 ASP- 63 - QD1 LEU 71 5.50
Upper HN LYS+ 66 - QQD LEU 71 11.25
Upper QB LYS+ 66 - HG LEU 71 11.25
Upper QB LYS+ 66 - QQD LEU 71 11.25
Upper QG LYS+ 66 - HN ASP- 70 9.00
Upper QG LYS+ 66 - QB ASP- 70 9.00
Upper QG LYS+ 66 - HG LEU 71 11.25
Upper QG LYS+ 66 - QQD LEU 71 11.25
Upper QD LYS+ 66 - QQD LEU 71 11.25
Upper HN SER 67 - QQD LEU 71 14.50
Upper QB LEU 68 - HN GLY 72 11.25
Upper QB LEU 68 - HN VAL 73 8.75
Upper QB LEU 68 - HB VAL 73 8.75
Upper QQG VAL 73 - QB TYR 77 7.25
Upper QQG VAL 73 - QD TYR 77 7.25
Upper QB ASP- 83 - QD2 ASN 88 6.75
Upper HB2 ASP- 83 - HD21 ASN 88 6.75
Upper HB2 ASP- 83 - HD22 ASN 88 6.75
Upper QQG VAL 84 - QB ASN 88 4.50
Upper QQG VAL 84 - QD PHE 91 1.00
- celeg: write upl celeg.upl
Distance constraint file "celeg.upl" written, 1920 upper limits, 1920 assignments.
- celeg: read aco celeg.aco
Angle constraint file "celeg.aco" read, 132 constraints for 132 angles.
- celeg: distance stat
Residue intra short med long
Total 446 531 334 609
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 52 s, f = 31.6043.
Structure annealed in 52 s, f = 26.6048.
Structure annealed in 53 s, f = 244.210.
Structure annealed in 51 s, f = 24.8530.
Structure annealed in 52 s, f = 24.9537.
Structure annealed in 51 s, f = 22.1182.
Structure annealed in 51 s, f = 23.6183.
Structure annealed in 51 s, f = 32.4010.
Structure annealed in 51 s, f = 20.8383.
Structure annealed in 51 s, f = 20.7103.
Structure annealed in 54 s, f = 241.964.
Structure annealed in 52 s, f = 25.6614.
Structure annealed in 51 s, f = 25.1842.
Structure annealed in 50 s, f = 25.2180.
Structure annealed in 52 s, f = 20.4127.
Structure annealed in 52 s, f = 28.3891.
Structure annealed in 52 s, f = 24.4183.
Structure annealed in 52 s, f = 37.9308.
Structure annealed in 50 s, f = 36.3092.
Structure annealed in 51 s, f = 26.9310.
Structure annealed in 51 s, f = 30.6597.
Structure annealed in 51 s, f = 24.9535.
Structure annealed in 50 s, f = 43.0553.
Structure annealed in 54 s, f = 343.687.
Structure annealed in 52 s, f = 24.8108.
Structure annealed in 51 s, f = 29.4401.
Structure annealed in 53 s, f = 22.1626.
Structure annealed in 49 s, f = 26.9479.
Structure annealed in 51 s, f = 26.7583.
Structure annealed in 51 s, f = 25.0733.
Structure annealed in 51 s, f = 41.3452.
Structure annealed in 50 s, f = 24.4134.
Structure annealed in 52 s, f = 24.6717.
Structure annealed in 50 s, f = 23.8665.
Structure annealed in 51 s, f = 22.6765.
Structure annealed in 50 s, f = 24.4133.
Structure annealed in 52 s, f = 22.3042.
Structure annealed in 52 s, f = 26.6110.
Structure annealed in 51 s, f = 28.1558.
Structure annealed in 52 s, f = 28.9269.
Structure annealed in 51 s, f = 22.9296.
Structure annealed in 52 s, f = 29.0590.
Structure annealed in 52 s, f = 35.9723.
Structure annealed in 52 s, f = 26.8365.
Structure annealed in 51 s, f = 22.8148.
Structure annealed in 52 s, f = 25.5589.
Structure annealed in 51 s, f = 25.5420.
Structure annealed in 51 s, f = 28.6434.
Structure annealed in 51 s, f = 25.0901.
Structure annealed in 51 s, f = 22.0805.
Structure annealed in 50 s, f = 20.9165.
Structure annealed in 51 s, f = 23.8194.
Structure annealed in 51 s, f = 24.0816.
Structure annealed in 50 s, f = 32.9292.
Structure annealed in 50 s, f = 26.4921.
Structure annealed in 51 s, f = 21.7895.
Structure annealed in 51 s, f = 27.4625.
Structure annealed in 50 s, f = 23.4659.
Structure annealed in 52 s, f = 24.9494.
Structure annealed in 51 s, f = 21.5845.
Structure annealed in 51 s, f = 25.8216.
Structure annealed in 50 s, f = 43.1858.
Structure annealed in 51 s, f = 21.2409.
Structure annealed in 51 s, f = 24.5090.
Structure annealed in 50 s, f = 26.9565.
Structure annealed in 51 s, f = 23.6611.
Structure annealed in 51 s, f = 26.5663.
Structure annealed in 51 s, f = 20.6114.
Structure annealed in 51 s, f = 25.3247.
Structure annealed in 52 s, f = 27.5550.
Structure annealed in 51 s, f = 27.7435.
Structure annealed in 51 s, f = 28.5275.
Structure annealed in 50 s, f = 22.3076.
Structure annealed in 50 s, f = 24.5427.
Structure annealed in 52 s, f = 24.7328.
Structure annealed in 51 s, f = 39.6204.
Structure annealed in 52 s, f = 25.8134.
Structure annealed in 51 s, f = 23.4413.
Structure annealed in 52 s, f = 25.2343.
Structure annealed in 51 s, f = 25.5322.
Structure annealed in 50 s, f = 24.4711.
Structure annealed in 50 s, f = 21.6462.
Structure annealed in 53 s, f = 24.6241.
Structure annealed in 52 s, f = 31.1240.
Structure annealed in 52 s, f = 60.8284.
Structure annealed in 51 s, f = 24.5086.
Structure annealed in 50 s, f = 24.6933.
Structure annealed in 51 s, f = 24.4878.
Structure annealed in 50 s, f = 25.0727.
Structure annealed in 50 s, f = 25.7874.
Structure annealed in 51 s, f = 33.5504.
Structure annealed in 52 s, f = 25.3524.
Structure annealed in 51 s, f = 40.5015.
Structure annealed in 51 s, f = 23.8044.
Structure annealed in 53 s, f = 26.7066.
Structure annealed in 51 s, f = 21.3335.
Structure annealed in 50 s, f = 25.5827.
Structure annealed in 51 s, f = 25.9587.
Structure annealed in 52 s, f = 55.5675.
Structure annealed in 49 s, f = 25.2726.
100 structures finished in 1287 s (12 s/structure).
- celeg: overview structures=20 range=1..85 cor full
20 structures selected.
Structural statistics:
str target upper limits van der Waals torsion angles
function # sum max # sum max # sum max
1 20.41 89 47.8 1.57 1 8.3 0.21 5 106.7 7.33
2 20.61 82 47.0 1.57 2 9.9 0.40 4 100.6 6.67
3 20.71 83 48.0 1.57 1 8.2 0.23 5 119.4 6.55
4 20.84 86 46.7 1.56 1 8.4 0.29 7 114.2 10.14
5 20.92 93 48.1 1.57 2 9.4 0.23 7 117.1 6.93
6 21.24 88 49.2 1.56 1 8.9 0.22 8 117.6 7.05
7 21.33 85 47.3 1.55 2 8.9 0.32 8 127.6 9.00
8 21.58 92 49.1 1.55 3 9.3 0.33 5 99.9 7.50
9 21.65 88 48.5 1.56 2 9.7 0.35 5 98.3 6.72
10 21.79 96 49.7 1.56 0 9.1 0.19 6 109.0 7.54
11 22.08 85 48.8 1.56 0 9.5 0.19 7 117.2 9.09
12 22.12 89 48.9 1.56 2 9.2 0.34 6 115.1 7.99
13 22.16 89 49.9 1.57 1 10.2 0.22 7 115.9 6.68
14 22.30 87 50.7 1.56 2 9.7 0.27 6 117.0 8.26
15 22.31 85 48.5 1.56 2 10.5 0.31 6 112.5 8.15
16 22.68 103 53.0 1.56 4 9.5 0.25 5 116.5 8.35
17 22.81 88 50.1 1.57 3 9.8 0.42 9 133.6 9.57
18 22.93 92 51.0 1.57 2 9.6 0.42 7 135.8 9.63
19 23.44 97 51.8 1.57 3 11.0 0.31 7 117.1 7.60
20 23.47 96 50.1 1.57 5 10.0 0.31 7 119.5 13.65
Ave 21.87 90 49.2 1.56 2 9.5 0.29 6 115.5 8.22
+/- 0.90 5 1.6 0.00 1 0.7 0.07 1 9.5 1.64
Min 20.41 82 46.7 1.55 0 8.2 0.19 4 98.3 6.55
Max 23.47 103 53.0 1.57 5 11.0 0.42 9 135.8 13.65
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 80 20 6 0
2 80 20 5 1 (SER 113)
3 80 20 6 0
4 82 19 5 0
5 79 24 3 0
6 80 21 5 0
7 79 20 6 1 (SER 113)
8 79 22 5 0
9 79 22 5 0
10 80 20 5 1 (SER 113)
11 79 21 5 1 (ARG+ 74)
12 83 17 6 0
13 79 21 5 1 (ARG+ 74)
14 77 20 6 3 (THR 42, TYR 100, SER 113)
15 81 22 3 0
16 75 25 6 0
17 87 16 3 0
18 81 21 4 0
19 80 19 7 0
20 79 20 7 0
all 75% 19% 5% 0%
Postscript file "ramachandran.ps" written.
cyana>