23-Jan-2004 10:03:08
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> - celeg: 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.
- 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
*** WARNING: Assignment of peak 2793 not found in chemical shift list.
*** WARNING: Assignment of peak 2794 not found in chemical shift list.
*** WARNING: Assignment of peak 2795 not found in chemical shift list.
*** WARNING: Assignment of peak 2796 not found in chemical shift list.
Peak list "c13no.peaks" read, 2604 peaks, 2392 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
HB3 TYR 22 2.265 2.261 0.043 13
CG2 VAL 38 21.489 21.489 41.410 7
QG1 VAL 43 1.002 1.002 0.043 17
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
7 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
1814 1 -0.033 QG1 VAL 43
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
2789 1 -0.043 HB3 TYR 22
2824 1 -0.043 QG1 VAL 43
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
*** WARNING: Assignment of peak 600 not found in chemical shift list.
Peak list "n15no.peaks" read, 1705 peaks, 1367 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
23 1 -0.348 QG2 THR 10
193 1 -0.032 HG2 GLU- 19
648 1 -0.291 QG2 THR 10
927 1 -0.127 QG2 THR 10
1037 1 -0.041 QG1 VAL 82
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
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, 221 peaks, 188 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.066 0.050 1
HD3 PRO 23 3.921 3.951 0.030 1
HA PHE 51 5.140 5.168 0.031 2
HB2 ASP- 52 2.694 3.012 0.318 1
HB3 LYS+ 58 1.447 1.291 0.156 1
5 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
123 1 0.030 HD3 PRO 23
150 1 0.031 HA PHE 51
169 1 -0.156 HB3 LYS+ 58
176 1 0.318 HB2 ASP- 52
206 1 0.050 QG2 THR 10
5 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
*** WARNING: Assignment of peak 2793 not found in chemical shift list.
*** WARNING: Assignment of peak 2794 not found in chemical shift list.
*** WARNING: Assignment of peak 2795 not found in chemical shift list.
*** WARNING: Assignment of peak 2796 not found in chemical shift list.
Peak list "./c13no.peaks" read, 2392 peaks, 2392 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2392 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.013 0.413 14
HB3 TYR 22 2.265 2.261 0.043 12
CG2 VAL 38 21.489 21.489 41.410 7
QG1 VAL 43 1.002 1.002 0.043 17
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
7 shifts with spread larger than tolerance.
- celeg: caliba bb=4.5E+06 dmax=5.5
Calibration class: backbone
757 of 2392 peaks, 757 of 2392 assignments selected.
Calibration function: 4.50E+06 * 1/d**6
651 upper limits added, 8 at lower, 1 at upper limit, average 3.45 A.
Calibration class: side-chain
952 of 2392 peaks, 952 of 2392 assignments selected.
952 of 2392 peaks, 952 of 2392 assignments selected.
Calibration function: 7.81E+05 * 1/d**4
741 upper limits added, 58 at lower, 150 at upper limit, average 4.58 A.
Calibration class: methyl
683 of 2392 peaks, 683 of 2392 assignments selected.
Calibration function: 2.60E+05 * 1/d**4
627 upper limits added, 26 at lower, 35 at upper limit, average 4.95 A.
- celeg: write upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" written, 2019 upper limits, 2019 assignments.
- celeg: distance delete
2019 distance constraints deleted.
- celeg: read peaks ./n15no.peaks assigned integrated
*** WARNING: Assignment of peak 600 not found in chemical shift list.
Peak list "./n15no.peaks" read, 1367 peaks, 1367 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1367 peaks set.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- celeg: caliba bb=1.2E+07 dmax=5.5
Calibration class: backbone
847 of 1367 peaks, 847 of 1367 assignments selected.
Calibration function: 1.20E+07 * 1/d**6
732 upper limits added, 0 at lower, 4 at upper limit, average 3.79 A.
Calibration class: side-chain
333 of 1367 peaks, 333 of 1367 assignments selected.
333 of 1367 peaks, 333 of 1367 assignments selected.
Calibration function: 2.08E+06 * 1/d**4
321 upper limits added, 5 at lower, 196 at upper limit, average 5.56 A.
Calibration class: methyl
187 of 1367 peaks, 187 of 1367 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
187 upper limits added, 0 at lower, 70 at upper limit, average 5.84 A.
- celeg: write upl n15no_cal.upl
Distance constraint file "n15no_cal.upl" written, 1240 upper limits, 1240 assignments.
- celeg: distance delete
1240 distance constraints deleted.
- celeg: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 0.967 0.417 9
HG2 GLU- 19 2.273 2.250 0.032 2
HB2 ASP- 52 2.694 2.852 0.301 2
HB3 LYS+ 58 1.447 1.429 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
5 shifts with spread larger than tolerance.
- celeg: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 188 peaks, 188 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 188 peaks set.
- celeg: caliba bb=6.0E+06 dmax=6.0
Calibration class: backbone
1 of 188 peaks, 1 of 188 assignments selected.
Calibration function: 6.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
167 of 188 peaks, 167 of 188 assignments selected.
167 of 188 peaks, 167 of 188 assignments selected.
Calibration function: 1.04E+06 * 1/d**4
146 upper limits added, 1 at lower, 45 at upper limit, average 7.27 A.
Calibration class: methyl
20 of 188 peaks, 20 of 188 assignments selected.
Calibration function: 3.47E+05 * 1/d**4
20 upper limits added, 0 at lower, 6 at upper limit, average 7.77 A.
- celeg: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 166 upper limits, 166 assignments.
- celeg: distance delete
166 distance constraints deleted.
- celeg: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2019 upper limits, 2019 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1240 upper limits, 1240 assignments.
- celeg: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 166 upper limits, 166 assignments.
- celeg: distance modify
Number of modified constraints: 1872
- celeg: distance check
Distance constraint Score
Upper HA PHE 51 - HA LEU 57 25.75
Upper HA VAL 4 - HA PRO 23 18.75
Upper HA LEU 7 - HN GLY 76 10.50
Upper HA THR 11 - HN ALA 81 12.00
Upper HA ASP- 6 - HA LYS+ 21 15.25
Upper HN TYR 5 - HA ALA 24 13.00
Upper HA GLU- 36 - HN THR 41 8.00
Upper HA GLU- 36 - HN GLY 40 7.00
Upper HA PHE 51 - HN LYS+ 58 22.50
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 14.00
Upper HN ARG+ 47 - HA ALA 81 10.75
Upper HA ASP- 52 - HA TYR 77 12.25
Upper HB3 LEU 68 - HB VAL 73 7.75
Upper HB2 LEU 68 - HB VAL 73 7.75
Upper HG LEU 68 - HB VAL 73 7.75
Upper QD TYR 5 - HB2 LEU 68 11.00
Upper QE TYR 5 - HB3 LEU 68 11.00
Upper QD TYR 5 - HB3 LEU 68 11.00
Upper HA ALA 24 - HB2 LEU 68 14.00
Upper HA2 GLY 25 - HB2 SER 67 15.50
Upper HA2 GLY 25 - HB3 SER 67 15.50
Upper HA1 GLY 25 - HB3 SER 67 15.50
Upper HB VAL 4 - QG LYS+ 21 15.50
Upper HB VAL 4 - QD LYS+ 21 15.50
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 15.25
Upper HA ASP- 6 - HB3 LYS+ 21 15.25
Upper HA ASP- 6 - QG LYS+ 21 15.25
Upper HA ASP- 6 - QD LYS+ 21 15.25
Upper HN LEU 7 - QG LYS+ 21 16.75
Upper HA ALA 24 - HG LEU 68 14.00
Upper HA ALA 24 - HB3 LEU 68 14.00
Upper HA1 GLY 25 - HB2 SER 67 15.50
Upper QD 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 - HA2 GLY 64 24.25
Upper QB ASN 29 - HA1 GLY 64 22.00
Upper QE TYR 22 - HG3 LYS+ 34 9.50
Upper QE TYR 22 - HG2 LYS+ 34 9.50
Upper QE TYR 22 - HB2 LYS+ 34 9.50
Upper QE TYR 22 - HD2 LYS+ 34 9.50
Upper HG2 GLU- 36 - HA THR 42 14.25
Upper HG3 GLU- 36 - HA THR 42 14.25
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 HB2 GLN 49 - HB2 HIS 80 18.50
Upper HB3 GLN 49 - HB2 HIS 80 18.50
Upper HB2 GLN 49 - HD2 HIS 80 18.50
Upper HB3 GLN 49 - HD2 HIS 80 18.50
Upper HG LEU 50 - QD TYR 77 9.75
Upper HG LEU 50 - HN ARG+ 78 11.50
Upper HG LEU 50 - HA TYR 77 9.75
Upper HB3 PHE 51 - QB ARG+ 78 16.25
Upper HA PHE 51 - QE TYR 77 14.00
Upper HB2 PHE 51 - HN ARG+ 78 16.25
Upper QE PHE 51 - HB3 LEU 57 25.75
Upper HE3 LYS+ 58 - QE TYR 77 5.00
Upper HE2 LYS+ 58 - QE TYR 77 5.00
Upper QD LYS+ 58 - QE TYR 77 5.00
Upper HN ASP- 52 - QD LYS+ 58 13.75
Upper HA PHE 51 - HG3 LYS+ 58 22.50
Upper HG3 LYS+ 58 - QE TYR 77 5.00
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 5.00
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 HB2 LEU 28 - HA1 GLY 64 24.25
Upper HB3 LEU 28 - HA1 GLY 64 24.25
Upper HB2 SER 27 - HA2 GLY 64 11.50
Upper HB2 SER 27 - HA1 GLY 64 11.50
Upper HA ALA 65 - QB SER 95 2.50
Upper HD21 ASN 29 - HA ALA 65 16.75
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 QE TYR 5 - HB VAL 73 7.00
Upper QE TYR 5 - HA ARG+ 74 10.75
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 9.75
Upper HN GLN 49 - HB2 HIS 80 18.50
Upper HB2 GLN 49 - HB3 HIS 80 18.50
Upper HB3 GLN 49 - HB3 HIS 80 18.50
Upper HB2 LEU 50 - HB3 LYS+ 58 18.50
Upper HB3 LEU 50 - HB3 LYS+ 58 18.50
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 13.75
Upper HG3 GLU- 3 - QB ALA 24 12.00
Upper QB GLU- 3 - QB ALA 24 12.00
Upper QG2 VAL 4 - HA PRO 23 18.75
Upper QG1 VAL 4 - HA PRO 23 18.75
Upper QG1 VAL 4 - QD LYS+ 21 15.50
Upper QG2 VAL 4 - QD LYS+ 21 15.50
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 QD1 ILE 9 - HN LYS+ 20 7.00
Upper QG2 THR 11 - HA VAL 39 4.50
Upper QG2 THR 11 - HA HIS 80 9.00
Upper QG2 THR 11 - HN ALA 81 12.00
Upper HB2 ASN 12 - QG1 VAL 82 18.00
Upper HB3 ASN 12 - QG1 VAL 82 18.00
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 15.50
Upper QG1 VAL 4 - HB3 LYS+ 21 15.50
Upper QD1 LEU 7 - HB3 TYR 22 16.75
Upper QG1 VAL 4 - HG3 PRO 23 18.75
Upper QG1 VAL 4 - HG2 PRO 23 18.75
Upper QB ALA 24 - HB3 LYS+ 69 10.75
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 HN TYR 5 - QB ALA 24 13.00
Upper HG2 MET 26 - QD1 LEU 68 18.00
Upper HG2 MET 26 - QD2 LEU 68 18.00
Upper HB2 MET 26 - QD1 LEU 68 18.00
Upper HB3 MET 26 - QD1 LEU 68 18.00
Upper HB3 MET 26 - QD2 LEU 68 18.00
Upper QD1 LEU 28 - HA2 GLY 64 24.25
Upper QD2 LEU 28 - HB2 LEU 61 7.00
Upper HB2 GLU- 36 - QG1 VAL 43 17.00
Upper HA GLU- 36 - QG2 THR 41 8.00
Upper HB3 GLU- 36 - QG1 VAL 43 17.00
Upper HG3 GLU- 36 - QG2 VAL 43 17.00
Upper HG2 GLU- 36 - QG1 VAL 43 17.00
Upper QG2 THR 41 - HA ASP- 83 3.50
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 HB3 SER 45 - QG2 THR 85 15.00
Upper HA SER 45 - QG1 VAL 84 20.50
Upper QG2 THR 41 - HB3 MET 46 6.25
Upper HB3 MET 46 - QG2 VAL 84 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 14.00
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 14.00
Upper QD1 ILE 48 - HN VAL 82 11.00
Upper QD1 ILE 48 - HN ALA 81 14.00
Upper QG2 ILE 48 - HN LEU 61 6.75
Upper QG2 ILE 48 - HN HIS 80 10.75
Upper HG LEU 50 - QD1 ILE 79 13.75
Upper QE PHE 51 - QD1 LEU 57 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 QD2 LEU 28 - HA2 GLY 64 24.25
Upper QD1 LEU 28 - HA1 GLY 64 24.25
Upper QB ALA 65 - QB SER 95 2.50
Upper HD21 ASN 29 - QB ALA 65 16.75
Upper HB3 ASP- 63 - QD2 LEU 71 5.00
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 13.75
Upper HA LEU 50 - QD1 ILE 79 13.75
Upper QD1 ILE 48 - HA ALA 81 14.00
Upper HD22 ASN 12 - QG1 VAL 82 18.00
Upper HB3 SER 45 - QG1 VAL 84 20.50
Upper HB3 SER 45 - QG2 VAL 84 20.50
Upper HA SER 45 - QG2 VAL 84 20.50
Upper QB ALA 65 - HA SER 95 2.50
Upper QD2 LEU 28 - HA1 GLY 64 24.25
Upper QD1 LEU 7 - HB2 TYR 22 16.75
Upper HB2 ASP- 63 - QD2 LEU 71 5.00
Upper HG3 GLU- 36 - QG1 VAL 43 17.00
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 14.50
Upper HN GLN 49 - HN HIS 80 18.50
Upper HA ILE 9 - HN ILE 79 3.00
Upper HN ARG+ 47 - HA ASP- 83 17.50
Upper HN GLN 49 - HA ALA 81 12.00
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 ILE 48 - HN LEU 61 6.75
Upper HN LEU 7 - HA LYS+ 21 16.75
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 14.00
Upper HN TYR 5 - HA PRO 23 13.75
Upper HA MET 46 - HN VAL 84 25.50
Upper HN ARG+ 47 - HN VAL 84 18.50
Upper HA ASP- 6 - HN TYR 22 13.75
Upper HA LEU 7 - HN TYR 77 9.50
Upper HA THR 10 - HN MET 18 4.25
Upper HA LYS+ 69 - HN VAL 73 4.75
Upper HA LEU 68 - HN VAL 73 7.75
Upper HA ASP- 6 - HN LYS+ 21 15.25
Upper HN LEU 7 - HN LYS+ 21 16.75
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 ALA 24 - HN LYS+ 69 10.75
Upper HN MET 26 - HN LEU 68 18.00
Upper HA ALA 24 - HN LEU 68 14.00
Upper HA LEU 28 - HN LYS+ 32 5.75
Upper HA PHE 51 - HN GLN 56 13.75
Upper HA TYR 5 - HN ASP- 75 15.25
Upper HN ASN 12 - HA VAL 82 18.00
Upper HN THR 11 - HA HIS 80 9.00
Upper HN GLY 53 - HA TYR 77 7.25
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 GLU- 8 - HN ILE 79 2.00
Upper HN LEU 7 - HN TYR 22 16.75
Upper HN VAL 4 - HN ALA 24 17.00
Upper HN THR 11 - HN ALA 81 12.00
Upper HN MET 46 - HN VAL 84 25.50
Upper HN SER 45 - HN VAL 84 20.50
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 2.75
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 17.00
Upper HA LEU 35 - HN VAL 39 8.25
Upper HN PHE 51 - HA LEU 57 25.75
Upper HA LEU 68 - HN GLY 72 10.75
Upper HN PHE 51 - HN ARG+ 78 16.25
Upper HN PHE 51 - HA ILE 79 12.25
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 15.50
Upper HN GLY 25 - HB3 SER 67 15.50
Upper QB GLU- 3 - HN GLY 25 5.00
Upper HB THR 11 - HN ALA 81 12.00
Upper QD PHE 51 - HN HIS 80 8.75
Upper HB2 GLN 49 - HN HIS 80 18.50
Upper QE PHE 51 - HN LEU 57 25.75
Upper QD PHE 51 - HN LEU 57 25.75
Upper HN GLN 49 - HD2 HIS 80 18.50
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 15.25
Upper HN TYR 5 - QG LYS+ 21 13.50
Upper HB3 SER 45 - HN VAL 84 20.50
Upper HB2 SER 45 - HN VAL 84 20.50
Upper HB VAL 4 - HN TYR 22 17.00
Upper HB3 LEU 68 - HN VAL 73 7.75
Upper QE TYR 5 - HN VAL 73 7.00
Upper HB2 LEU 68 - HN VAL 73 7.75
Upper QD LYS+ 66 - HN LEU 71 11.25
Upper HB3 PHE 51 - HN ARG+ 78 16.25
Upper HN LYS+ 66 - QB SER 95 1.50
Upper HG3 MET 46 - HN VAL 82 10.00
Upper QE TYR 5 - HN LYS+ 69 8.50
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 17.00
Upper HG3 GLU- 36 - HN VAL 43 17.00
Upper HN ASN 12 - HE1 HIS 80 6.50
Upper HG3 GLU- 36 - HN THR 41 8.00
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 - HA1 GLY 64 22.00
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 5.50
Upper HE22 GLN 49 - QB GLU- 60 5.50
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 - HD22 ASN 88 6.50
Upper HN LEU 7 - QD TYR 22 16.75
Upper HD21 ASN 12 - HN ASP- 83 10.25
Upper HD22 ASN 12 - HN ASP- 83 10.25
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 11.00
Upper QE TYR 5 - HN LEU 68 11.00
Upper QD TYR 5 - HN LYS+ 69 8.50
Upper QE TYR 5 - HN ASP- 70 2.00
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 18.00
Upper HD21 ASN 12 - QG GLU- 89 4.25
Upper HD21 ASN 12 - HB VAL 82 18.00
Upper HD22 ASN 12 - HB VAL 82 18.00
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HB2 TYR 5 - HN TYR 22 14.00
Upper HB3 TYR 5 - HN TYR 22 14.00
Upper HG2 GLU- 36 - HN THR 41 8.00
Upper HN GLN 49 - HB3 HIS 80 18.50
Upper HN PHE 51 - QD TYR 77 14.00
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 18.50
Upper HN PHE 51 - QB TYR 77 14.00
Upper HN PHE 51 - QB ARG+ 78 16.25
Upper HN GLU- 3 - QB ALA 24 12.00
Upper QG2 THR 41 - HN VAL 84 2.00
Upper QG2 ILE 9 - HN MET 18 8.00
Upper QG2 THR 41 - HN MET 46 6.25
Upper QB ALA 24 - HN LYS+ 69 10.75
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 QG1 VAL 84 - HD21 ASN 88 6.50
Upper QB ALA 13 - HD21 ASN 88 5.00
Upper QG1 VAL 84 - HD22 ASN 88 6.50
Upper HD22 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 HE22 GLN 49 - QD2 LEU 57 12.50
Upper HE22 GLN 49 - QD1 LEU 57 12.50
Upper QG2 THR 10 - HN THR 14 3.50
Upper HN LEU 50 - QG2 ILE 79 13.75
Upper HD21 ASN 12 - QG1 VAL 82 18.00
Upper HD21 ASN 12 - QG2 VAL 39 5.50
Upper HN GLN 49 - QB ALA 81 12.00
Upper QB ALA 24 - HN ASP- 70 3.25
Upper QG2 THR 10 - HN ALA 81 6.25
Upper QB ALA 13 - HD22 ASN 88 5.00
Upper HN PHE 51 - QD1 ILE 79 12.25
Upper QE TYR 5 - HA LYS+ 69 8.50
Upper QD TYR 5 - HA LYS+ 69 8.50
Upper QD TYR 5 - HA ARG+ 74 10.75
Upper QD TYR 5 - HB VAL 73 7.00
Upper QE TYR 5 - HN GLY 72 3.00
Upper QD PHE 51 - HN GLN 56 13.75
Upper QE TYR 5 - HA ALA 24 13.00
Upper QE TYR 5 - HB2 LEU 68 11.00
Upper QE TYR 22 - HA LYS+ 34 9.50
Upper QE TYR 22 - HB3 LYS+ 34 9.50
Upper QE TYR 22 - HD3 LYS+ 34 9.50
Upper QD PHE 51 - HA GLN 56 13.75
Upper QE PHE 51 - HB2 HIS 80 8.75
Upper QE PHE 51 - HB3 HIS 80 8.75
Upper QE PHE 51 - HB2 LEU 57 25.75
Upper QD PHE 51 - HA LEU 57 25.75
Upper QD PHE 51 - HB2 HIS 80 8.75
Upper QE PHE 51 - HA LEU 57 25.75
Upper QD PHE 51 - HB3 HIS 80 8.75
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 6.50
Upper HA GLN 49 - HD2 HIS 80 18.50
Upper HB2 ASN 12 - HE1 HIS 80 6.50
Upper HA ASN 12 - HE1 HIS 80 6.50
Upper HA THR 11 - HE1 HIS 80 9.00
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 QE PHE 51 - QD2 LEU 57 25.75
Upper QD PHE 51 - QD2 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 15.50
Upper QQG VAL 4 - HA LYS+ 21 15.50
Upper QQG VAL 4 - QB LYS+ 21 15.50
Upper QG2 VAL 4 - HB2 LYS+ 21 15.50
Upper QG2 VAL 4 - HB3 LYS+ 21 15.50
Upper QQG VAL 4 - QG LYS+ 21 15.50
Upper QQG VAL 4 - QD LYS+ 21 15.50
Upper QQG VAL 4 - HN TYR 22 17.00
Upper QQG VAL 4 - HA TYR 22 17.00
Upper QQG VAL 4 - HA PRO 23 18.75
Upper QQG VAL 4 - QG PRO 23 18.75
Upper QG2 VAL 4 - HG2 PRO 23 18.75
Upper QG2 VAL 4 - HG3 PRO 23 18.75
Upper QQG VAL 4 - QD PRO 23 18.75
Upper QQG VAL 4 - HN ALA 24 17.00
Upper HN TYR 5 - QB TYR 22 14.00
Upper HN TYR 5 - QQD LEU 68 11.00
Upper HA TYR 5 - QB ASP- 75 15.25
Upper QD TYR 5 - QQD LEU 68 11.00
Upper QD TYR 5 - QQG VAL 73 7.00
Upper QD TYR 5 - QB ASP- 75 15.25
Upper QE TYR 5 - QB LEU 68 11.00
Upper QE TYR 5 - QQD LEU 68 11.00
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 16.75
Upper QB LEU 7 - HN LYS+ 20 8.25
Upper QB LEU 7 - QD TYR 22 16.75
Upper QB LEU 7 - QE TYR 22 16.75
Upper QQD LEU 7 - HN LYS+ 21 16.75
Upper QQD LEU 7 - HN TYR 22 16.75
Upper QQD LEU 7 - HA TYR 22 16.75
Upper QQD LEU 7 - QB TYR 22 16.75
Upper QD2 LEU 7 - HB2 TYR 22 16.75
Upper QD2 LEU 7 - HB3 TYR 22 16.75
Upper QQD LEU 7 - QD TYR 22 16.75
Upper QQD LEU 7 - QE TYR 22 16.75
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 18.00
Upper QB ASN 12 - HE1 HIS 80 6.50
Upper QB ASN 12 - QQG VAL 82 18.00
Upper HB2 ASN 12 - QG2 VAL 82 18.00
Upper HB3 ASN 12 - QG2 VAL 82 18.00
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 18.00
Upper QD2 ASN 12 - QQG VAL 82 18.00
Upper HD21 ASN 12 - QG2 VAL 82 18.00
Upper HD22 ASN 12 - QG2 VAL 82 18.00
Upper QD2 ASN 12 - QB ASP- 83 10.25
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 8.75
Upper HA ALA 13 - QD2 ASN 88 5.00
Upper QD TYR 22 - QQD LEU 31 1.00
Upper QE TYR 22 - QQD LEU 31 1.00
Upper QE TYR 22 - QB LYS+ 34 9.50
Upper QE TYR 22 - QD LYS+ 34 9.50
Upper QE TYR 22 - QE LYS+ 34 9.50
Upper QE TYR 22 - QQD LEU 35 5.00
Upper HN ALA 24 - QB LEU 68 14.00
Upper HN ALA 24 - QQD LEU 68 14.00
Upper HA ALA 24 - QB LEU 68 14.00
Upper HA ALA 24 - QQD LEU 68 14.00
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 15.50
Upper HN GLY 25 - QB LEU 68 19.75
Upper HN GLY 25 - QQD LEU 68 19.75
Upper QA GLY 25 - HA SER 67 15.50
Upper QA GLY 25 - QB SER 67 15.50
Upper QA GLY 25 - HN LEU 68 19.75
Upper QA GLY 25 - HN LYS+ 69 10.25
Upper HN MET 26 - QB SER 67 12.50
Upper HN MET 26 - QB LEU 68 18.00
Upper HN MET 26 - QQD LEU 68 18.00
Upper QB MET 26 - HG LEU 68 18.00
Upper QB MET 26 - QQD LEU 68 18.00
Upper HB2 MET 26 - QD2 LEU 68 18.00
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 18.00
Upper HG3 MET 26 - QD1 LEU 68 18.00
Upper HG3 MET 26 - QD2 LEU 68 18.00
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 2.00
Upper HA LYS+ 33 - QQG VAL 43 2.00
Upper QG LYS+ 33 - QQG VAL 43 2.00
Upper HN LEU 35 - QQG VAL 39 8.25
Upper HN LEU 35 - QQG VAL 43 8.75
Upper HA LEU 35 - QQG VAL 39 8.25
Upper QB LEU 35 - HN VAL 39 8.25
Upper QB LEU 35 - QQG VAL 39 8.25
Upper QQD LEU 35 - HN VAL 39 8.25
Upper HN GLU- 36 - QQG VAL 43 17.00
Upper QB GLU- 36 - HA THR 42 14.25
Upper QB GLU- 36 - HN VAL 43 17.00
Upper QB GLU- 36 - QQG VAL 43 17.00
Upper HB2 GLU- 36 - QG2 VAL 43 17.00
Upper HB3 GLU- 36 - QG2 VAL 43 17.00
Upper QG GLU- 36 - HN GLY 40 7.00
Upper QG GLU- 36 - QG2 THR 41 8.00
Upper QG GLU- 36 - HN THR 42 14.25
Upper QG GLU- 36 - HA THR 42 14.25
Upper QG GLU- 36 - HN VAL 43 17.00
Upper QG GLU- 36 - QQG VAL 43 17.00
Upper HG2 GLU- 36 - QG2 VAL 43 17.00
Upper QQG VAL 39 - HN VAL 82 2.50
Upper QQG VAL 39 - HA VAL 82 2.50
Upper QQG VAL 39 - HB VAL 82 2.50
Upper QQG VAL 39 - HN ASP- 83 1.50
Upper QG2 THR 41 - QB SER 45 5.25
Upper QG2 THR 41 - QB MET 46 6.25
Upper QG2 THR 41 - QG MET 46 6.25
Upper 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 - HN VAL 82 10.00
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 HA GLN 49 - QQD LEU 57 12.50
Upper QB GLN 49 - QB HIS 80 18.50
Upper QB GLN 49 - HD2 HIS 80 18.50
Upper QG GLN 49 - QQD LEU 57 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 5.50
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 2.75
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 2.75
Upper QB LEU 50 - QD TYR 77 9.75
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 9.75
Upper QQD LEU 50 - QE TYR 77 9.75
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 14.00
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 8.75
Upper QE PHE 51 - QQD LEU 57 25.75
Upper QE PHE 51 - QB HIS 80 8.75
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 QE LYS+ 58 - QE TYR 77 5.00
Upper QG GLU- 60 - QD PHE 91 3.00
Upper QG GLU- 60 - QE PHE 91 3.00
Upper HN ASP- 63 - QQD LEU 71 5.00
Upper QB ASP- 63 - QQD LEU 71 5.00
Upper HB2 ASP- 63 - QD1 LEU 71 5.00
Upper HB3 ASP- 63 - QD1 LEU 71 5.00
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 10.75
Upper QB LEU 68 - HB VAL 73 7.75
Upper QQG VAL 73 - QB TYR 77 7.25
Upper QQG VAL 73 - QD TYR 77 7.25
Upper HN ASP- 83 - QD2 ASN 88 3.25
Upper QQG VAL 84 - QB ASN 88 6.50
Upper QQG VAL 84 - QD2 ASN 88 6.50
Upper QG2 VAL 84 - HD21 ASN 88 6.50
Upper QG2 VAL 84 - HD22 ASN 88 6.50
Upper QQG VAL 84 - QD PHE 91 1.00
- celeg: write upl celeg.upl
Distance constraint file "celeg.upl" written, 1872 upper limits, 1872 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 434 498 325 615
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 35 s, f = 10.4566.
Structure annealed in 35 s, f = 4.83276.
Structure annealed in 36 s, f = 13.5928.
Structure annealed in 36 s, f = 5.12254.
Structure annealed in 36 s, f = 7.65823.
Structure annealed in 36 s, f = 3.97094.
Structure annealed in 38 s, f = 211.419.
Structure annealed in 37 s, f = 21.5092.
Structure annealed in 38 s, f = 227.329.
Structure annealed in 36 s, f = 3.40620.
Structure annealed in 36 s, f = 5.11027.
Structure annealed in 36 s, f = 15.4153.
Structure annealed in 35 s, f = 10.0584.
Structure annealed in 35 s, f = 17.3638.
Structure annealed in 35 s, f = 9.15285.
Structure annealed in 36 s, f = 3.51603.
Structure annealed in 36 s, f = 11.5981.
Structure annealed in 36 s, f = 6.03486.
Structure annealed in 37 s, f = 6.19862.
Structure annealed in 36 s, f = 4.05604.
Structure annealed in 36 s, f = 9.42486.
Structure annealed in 36 s, f = 3.94931.
Structure annealed in 36 s, f = 5.69785.
Structure annealed in 36 s, f = 5.04080.
Structure annealed in 35 s, f = 18.6722.
Structure annealed in 35 s, f = 4.77087.
Structure annealed in 35 s, f = 6.68954.
Structure annealed in 38 s, f = 251.310.
Structure annealed in 36 s, f = 4.84091.
Structure annealed in 36 s, f = 6.49579.
Structure annealed in 36 s, f = 4.05197.
Structure annealed in 36 s, f = 7.19274.
Structure annealed in 36 s, f = 6.50529.
Structure annealed in 36 s, f = 9.48602.
Structure annealed in 36 s, f = 4.11520.
Structure annealed in 36 s, f = 14.5640.
Structure annealed in 35 s, f = 4.47391.
Structure annealed in 35 s, f = 4.98874.
Structure annealed in 35 s, f = 5.47028.
Structure annealed in 36 s, f = 3.63227.
Structure annealed in 36 s, f = 4.89908.
Structure annealed in 36 s, f = 4.91613.
Structure annealed in 36 s, f = 6.57206.
Structure annealed in 36 s, f = 3.17579.
Structure annealed in 36 s, f = 7.49476.
Structure annealed in 36 s, f = 4.53351.
Structure annealed in 36 s, f = 4.16648.
Structure annealed in 36 s, f = 12.2667.
Structure annealed in 35 s, f = 4.55986.
Structure annealed in 36 s, f = 4.96470.
Structure annealed in 36 s, f = 4.89008.
Structure annealed in 36 s, f = 3.64833.
Structure annealed in 36 s, f = 11.2322.
Structure annealed in 36 s, f = 4.98615.
Structure annealed in 36 s, f = 8.39450.
Structure annealed in 37 s, f = 5.56591.
Structure annealed in 37 s, f = 37.2889.
Structure annealed in 38 s, f = 216.781.
Structure annealed in 36 s, f = 4.73418.
Structure annealed in 36 s, f = 7.62084.
Structure annealed in 35 s, f = 7.26940.
Structure annealed in 35 s, f = 7.18547.
Structure annealed in 36 s, f = 6.65387.
Structure annealed in 36 s, f = 6.83760.
Structure annealed in 36 s, f = 6.39333.
Structure annealed in 37 s, f = 6.43568.
Structure annealed in 37 s, f = 4.89904.
Structure annealed in 36 s, f = 19.5060.
Structure annealed in 36 s, f = 5.73778.
Structure annealed in 37 s, f = 5.85948.
Structure annealed in 36 s, f = 11.2161.
Structure annealed in 36 s, f = 7.22957.
Structure annealed in 35 s, f = 5.44659.
Structure annealed in 36 s, f = 4.94965.
Structure annealed in 36 s, f = 6.91376.
Structure annealed in 36 s, f = 4.31237.
Structure annealed in 36 s, f = 18.2170.
Structure annealed in 36 s, f = 4.63350.
Structure annealed in 36 s, f = 5.47755.
Structure annealed in 36 s, f = 3.48032.
Structure annealed in 36 s, f = 6.63683.
Structure annealed in 36 s, f = 5.74340.
Structure annealed in 36 s, f = 11.2563.
Structure annealed in 36 s, f = 14.2190.
Structure annealed in 35 s, f = 7.51249.
Structure annealed in 35 s, f = 4.59585.
Structure annealed in 35 s, f = 8.43836.
Structure annealed in 36 s, f = 19.3868.
Structure annealed in 36 s, f = 6.78724.
Structure annealed in 35 s, f = 7.00644.
Structure annealed in 36 s, f = 10.9490.
Structure annealed in 36 s, f = 4.35728.
Structure annealed in 36 s, f = 6.61005.
Structure annealed in 38 s, f = 297.152.
Structure annealed in 36 s, f = 6.05804.
Structure annealed in 36 s, f = 5.10720.
Structure annealed in 35 s, f = 8.69331.
Structure annealed in 35 s, f = 12.7227.
Structure annealed in 30 s, f = 11.9855.
Structure annealed in 29 s, f = 4.80804.
100 structures finished in 319 s (3 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 3.18 23 15.1 0.52 0 3.5 0.17 0 30.5 3.41
2 3.41 22 16.2 0.45 0 3.8 0.17 0 38.6 3.43
3 3.48 23 16.2 0.43 0 4.1 0.17 1 44.7 5.30
4 3.52 23 16.3 0.49 0 3.6 0.15 0 38.6 3.49
5 3.63 23 15.9 0.45 0 4.3 0.17 0 38.2 3.57
6 3.65 28 16.6 0.44 0 4.5 0.17 0 32.8 3.22
7 3.95 24 17.2 0.53 0 3.8 0.17 0 30.7 2.90
8 3.97 22 17.3 0.53 0 4.6 0.17 0 45.8 4.47
9 4.05 25 16.9 0.46 0 4.7 0.17 0 46.7 3.71
10 4.06 23 17.5 0.48 1 4.2 0.26 0 40.0 3.78
11 4.12 25 17.0 0.51 0 4.8 0.17 1 53.9 6.06
12 4.17 27 17.9 0.46 0 4.7 0.17 0 53.3 4.64
13 4.31 25 17.4 0.49 1 4.5 0.39 2 48.3 9.63
14 4.36 28 18.0 0.56 1 4.7 0.27 1 41.8 7.67
15 4.47 27 17.9 0.65 1 4.7 0.30 0 53.5 4.36
16 4.53 32 19.3 0.51 0 5.2 0.17 0 40.0 3.44
17 4.56 25 18.9 0.50 0 5.3 0.18 0 45.9 4.00
18 4.60 24 17.2 0.52 1 5.2 0.24 3 50.0 6.90
19 4.63 23 17.3 0.67 1 4.9 0.20 1 42.7 6.61
20 4.73 31 19.1 0.57 0 5.7 0.17 0 43.9 4.16
Ave 4.07 25 17.3 0.51 0 4.5 0.20 0 43.0 4.74
+/- 0.45 3 1.0 0.06 0 0.6 0.06 1 6.9 1.73
Min 3.18 22 15.1 0.43 0 3.5 0.15 0 30.5 2.90
Max 4.73 32 19.3 0.67 1 5.7 0.39 3 53.9 9.63
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 80 23 3 0
2 82 21 2 1 (TYR 107)
3 80 25 1 0
4 80 24 2 0
5 81 23 2 0
6 81 21 4 0
7 82 21 3 0
8 79 23 4 0
9 80 22 4 0
10 81 21 4 0
11 78 26 2 0
12 79 24 3 0
13 83 21 2 0
14 83 19 4 0
15 81 22 2 1 (GLU- 98)
16 81 20 3 2 (MET 102, THR 106)
17 77 26 3 0
18 79 24 2 1 (LYS+ 99)
19 84 19 3 0
20 84 18 3 1 (VAL 97)
all 76% 21% 3% 0%
Postscript file "ramachandran.ps" written.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
23-Jan-2004 10:09:27