22-Jan-2004 08:01:23
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> - 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, 2603 peaks, 2395 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, 1369 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 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
4 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
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
17 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, 185 assignments.
- peakcheck: atom shift check
Atom Residue Shift Median Deviation Peaks
QG2 THR 10 1.016 1.066 0.050 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
4 shifts with spread larger than tolerance.
- peakcheck: peak deviations
Peak Dim Deviation Atom Residue
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
4 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, 2395 peaks, 2395 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 2395 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
760 of 2395 peaks, 760 of 2395 assignments selected.
Calibration function: 4.50E+06 * 1/d**6
654 upper limits added, 8 at lower, 1 at upper limit, average 3.45 A.
Calibration class: side-chain
952 of 2395 peaks, 952 of 2395 assignments selected.
952 of 2395 peaks, 952 of 2395 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 2395 peaks, 683 of 2395 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, 2022 upper limits, 2022 assignments.
- celeg: distance delete
2022 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, 1369 peaks, 1369 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 1369 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 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
4 shifts with spread larger than tolerance.
- celeg: caliba bb=1.2E+07 dmax=5.5
Calibration class: backbone
852 of 1369 peaks, 852 of 1369 assignments selected.
Calibration function: 1.20E+07 * 1/d**6
737 upper limits added, 0 at lower, 4 at upper limit, average 3.80 A.
Calibration class: side-chain
330 of 1369 peaks, 330 of 1369 assignments selected.
330 of 1369 peaks, 330 of 1369 assignments selected.
Calibration function: 2.08E+06 * 1/d**4
318 upper limits added, 5 at lower, 196 at upper limit, average 5.56 A.
Calibration class: methyl
187 of 1369 peaks, 187 of 1369 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, 1242 upper limits, 1242 assignments.
- celeg: distance delete
1242 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 0.150 9
QG1 VAL 82 0.696 0.682 0.041 10
4 shifts with spread larger than tolerance.
- celeg: read peaks ./c13noar.peaks assigned integrated
Peak list "./c13noar.peaks" read, 185 peaks, 185 assignments.
- celeg: peaks set volume=abs(volume)
Volume of 185 peaks set.
- celeg: caliba bb=4.0E+06 dmax=6.0
Calibration class: backbone
1 of 185 peaks, 1 of 185 assignments selected.
Calibration function: 4.00E+06 * 1/d**6
0 upper limits added.
Calibration class: side-chain
164 of 185 peaks, 164 of 185 assignments selected.
164 of 185 peaks, 164 of 185 assignments selected.
Calibration function: 6.94E+05 * 1/d**4
143 upper limits added, 3 at lower, 24 at upper limit, average 6.92 A.
Calibration class: methyl
20 of 185 peaks, 20 of 185 assignments selected.
Calibration function: 2.31E+05 * 1/d**4
20 upper limits added, 0 at lower, 4 at upper limit, average 7.43 A.
- celeg: write upl c13no_ar_cal.upl
Distance constraint file "c13no_ar_cal.upl" written, 163 upper limits, 163 assignments.
- celeg: distance delete
163 distance constraints deleted.
- celeg: read upl c13no_cal.upl
Distance constraint file "c13no_cal.upl" read, 2022 upper limits, 2022 assignments.
- celeg: read upl n15no_cal.upl append
Distance constraint file "n15no_cal.upl" read, 1242 upper limits, 1242 assignments.
- celeg: read upl c13no_ar_cal.upl append
Distance constraint file "c13no_ar_cal.upl" read, 163 upper limits, 163 assignments.
- celeg: distance modify
Number of modified constraints: 1887
- celeg: distance check
Distance constraint Score
Upper HA VAL 4 - HA PRO 23 18.75
Upper HA VAL 4 - HN ALA 24 17.00
Upper HA TYR 5 - HN ASP- 75 13.25
Upper HA LEU 7 - HN GLY 76 10.50
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 - HA LEU 57 27.75
Upper HN ASN 29 - HA1 GLY 64 22.00
Upper HN ASN 29 - HA2 GLY 64 22.00
Upper HN GLU- 8 - HA ARG+ 78 3.25
Upper HN THR 10 - HA HIS 80 7.00
Upper HA ILE 48 - HA ALA 81 14.00
Upper HN GLN 49 - HA ALA 81 12.00
Upper HA ASP- 52 - HA TYR 77 12.25
Upper HA TYR 5 - HA ASP- 75 13.25
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 - HB3 LEU 68 12.00
Upper HA ALA 24 - HB2 LEU 68 14.00
Upper HA ALA 24 - HB3 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 HA1 GLY 25 - HB2 SER 67 15.50
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 HB2 LEU 28 - HA1 GLY 64 24.25
Upper QE TYR 22 - HD3 LYS+ 34 9.50
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 HB2 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 - HA TYR 77 9.75
Upper HB3 PHE 51 - QB ARG+ 78 16.25
Upper HA PHE 51 - HG2 LYS+ 58 23.50
Upper HA PHE 51 - QE TYR 77 14.00
Upper HB2 PHE 51 - HN ARG+ 78 16.25
Upper QE PHE 51 - HB2 LEU 57 27.75
Upper QE PHE 51 - HB3 LEU 57 27.75
Upper HE3 LYS+ 58 - QE TYR 77 5.00
Upper QD LYS+ 58 - QE TYR 77 5.00
Upper HN ASP- 52 - QD LYS+ 58 14.25
Upper HA PHE 51 - HG3 LYS+ 58 23.50
Upper HG3 LYS+ 58 - QE TYR 77 5.00
Upper HN ASP- 52 - HG3 LYS+ 58 14.25
Upper HG2 LYS+ 58 - QE TYR 77 5.00
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 QB ASN 29 - HA1 GLY 64 22.00
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 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 HN ASP- 6 - HB2 ASP- 75 13.00
Upper HN ASP- 6 - HB3 ASP- 75 13.00
Upper QD TYR 5 - HA ASP- 75 13.25
Upper HB3 ASP- 6 - HA1 GLY 76 16.00
Upper HB3 ASP- 6 - HA2 GLY 76 16.00
Upper HG LEU 50 - QB TYR 77 9.75
Upper HN GLN 49 - HB3 HIS 80 18.50
Upper HB2 GLN 49 - HB3 HIS 80 18.50
Upper HB3 GLN 49 - HB3 HIS 80 18.50
Upper HB3 GLN 49 - HB2 HIS 80 18.50
Upper HB2 LEU 50 - HB3 LYS+ 58 19.00
Upper HB3 LEU 50 - HB3 LYS+ 58 19.00
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 13.75
Upper HG3 GLU- 3 - QB ALA 24 12.00
Upper HA 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 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 8.50
Upper QG2 THR 11 - HN ALA 81 11.75
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 15.50
Upper QG1 VAL 4 - HB3 LYS+ 21 15.50
Upper QG1 VAL 4 - QD 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 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 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 - 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 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 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 HE21 GLN 49 - QD2 LEU 57 12.50
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 QD1 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 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 HB3 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 HB2 ASN 12 - QG1 VAL 82 18.00
Upper HG2 GLU- 36 - QG1 VAL 43 17.00
Upper HG3 GLU- 36 - QG1 VAL 43 17.00
Upper HA THR 11 - HN ALA 81 11.75
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 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 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 13.00
Upper HN ASP- 6 - HN TYR 77 8.75
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 HN TYR 5 - HN TYR 22 14.00
Upper HA ASP- 6 - HN TYR 22 13.75
Upper HA LEU 7 - HN TYR 77 9.50
Upper HN ILE 9 - HN MET 18 8.00
Upper HA THR 10 - HN MET 18 4.25
Upper HA LYS+ 69 - HN VAL 73 5.75
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 ALA 81 6.25
Upper HN THR 10 - HN ILE 79 3.25
Upper HN ASP- 52 - HA LEU 57 16.50
Upper HN ASP- 52 - HN LYS+ 58 14.25
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 14.75
Upper HN ASN 12 - HA VAL 82 18.00
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 23.50
Upper HN LEU 28 - HN LYS+ 66 4.25
Upper HN LEU 7 - HN TYR 22 16.75
Upper HN THR 11 - HN ALA 81 11.75
Upper HN VAL 4 - HN ALA 24 17.00
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 19.00
Upper HN LEU 50 - HN LEU 61 2.75
Upper HA PHE 51 - HN LEU 57 27.75
Upper HA TYR 5 - HN GLY 76 10.50
Upper HA ASP- 6 - HN GLY 76 16.00
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 - HN ARG+ 78 16.25
Upper HN PHE 51 - HA ILE 79 12.25
Upper HA LEU 68 - HN GLY 72 10.75
Upper HN PHE 51 - HA LEU 57 27.75
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 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 11.75
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 27.75
Upper QD PHE 51 - HN LEU 57 27.75
Upper HN GLN 49 - HB2 HIS 80 18.50
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 HB ILE 48 - HN LEU 61 6.75
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 HG LEU 50 - HN ARG+ 78 11.50
Upper HN LYS+ 66 - QB SER 95 1.50
Upper HN ASP- 52 - HG2 LYS+ 58 14.25
Upper HG3 MET 46 - HN VAL 82 10.00
Upper QE TYR 5 - HN LYS+ 69 9.00
Upper QD PHE 51 - HN GLN 56 14.75
Upper QD TYR 5 - HN ASP- 75 13.25
Upper QE TYR 5 - HN ASP- 75 13.25
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 5.50
Upper HG3 GLU- 36 - HN THR 41 8.00
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 16.00
Upper HB2 ASP- 6 - HN GLY 76 16.00
Upper HG LEU 7 - HN GLY 76 10.50
Upper QD TYR 5 - HN GLY 76 10.50
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 - QD TYR 77 7.25
Upper QD PHE 51 - HN LYS+ 58 23.50
Upper HD21 ASN 12 - HN ASP- 83 10.25
Upper HD22 ASN 12 - QG GLU- 89 4.25
Upper HN LEU 7 - QD TYR 22 16.75
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 12.00
Upper QE TYR 5 - HN LEU 68 12.00
Upper QD TYR 5 - HN LYS+ 69 9.00
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 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 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 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 HD21 ASN 12 - QG1 VAL 82 18.00
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 HD21 ASN 29 - QB ALA 65 16.75
Upper HE21 GLN 49 - QD1 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 HD22 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 9.00
Upper QD TYR 5 - HA LYS+ 69 9.00
Upper QD TYR 5 - HA ALA 24 13.00
Upper QD TYR 5 - HA ARG+ 74 9.75
Upper QD TYR 5 - HB2 LEU 68 12.00
Upper QD TYR 5 - HB VAL 73 7.00
Upper QE TYR 5 - HN GLY 72 3.00
Upper HN GLY 53 - QE TYR 77 7.25
Upper QE TYR 5 - HA ARG+ 74 9.75
Upper QE TYR 5 - HB2 LEU 68 12.00
Upper QE TYR 5 - HB VAL 73 7.00
Upper QE TYR 5 - HB3 LEU 68 12.00
Upper QE TYR 22 - HA LYS+ 34 9.50
Upper QE TYR 22 - HB3 LYS+ 34 9.50
Upper QD PHE 51 - HA GLN 56 14.75
Upper QE PHE 51 - HB2 HIS 80 8.75
Upper QE PHE 51 - HB3 HIS 80 8.75
Upper QD PHE 51 - HA LEU 57 27.75
Upper QD PHE 51 - HB2 HIS 80 8.75
Upper QE PHE 51 - HA LEU 57 27.75
Upper QD PHE 51 - HB3 HIS 80 8.75
Upper HA VAL 73 - QD TYR 77 7.25
Upper HG LEU 50 - QD TYR 77 9.75
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 HE2 LYS+ 58 - QE TYR 77 5.00
Upper HB3 ASN 12 - HE1 HIS 80 5.50
Upper HA GLN 49 - HD2 HIS 80 18.50
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 QE PHE 51 - QD2 LEU 57 27.75
Upper QD PHE 51 - QD2 LEU 57 27.75
Upper QE PHE 51 - QD1 LEU 57 27.75
Upper QD PHE 51 - QD1 LEU 57 27.75
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 12.00
Upper HA TYR 5 - QB ASP- 75 13.25
Upper QD TYR 5 - QB LEU 68 12.00
Upper QD TYR 5 - QQD LEU 68 12.00
Upper QD TYR 5 - QQG VAL 73 7.00
Upper QD TYR 5 - QB ASP- 75 13.25
Upper QE TYR 5 - QB LEU 68 12.00
Upper QE TYR 5 - QQD LEU 68 12.00
Upper QE TYR 5 - QQG VAL 73 7.00
Upper QE TYR 5 - QD ARG+ 74 9.75
Upper QE TYR 5 - QB ASP- 75 13.25
Upper QB ASP- 6 - HN LYS+ 20 7.00
Upper QB ASP- 6 - HN GLY 76 16.00
Upper QB ASP- 6 - QA GLY 76 16.00
Upper HB2 ASP- 6 - HA1 GLY 76 16.00
Upper HB2 ASP- 6 - HA2 GLY 76 16.00
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 - 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 - QG 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 21.25
Upper HN LEU 50 - QB LYS+ 58 19.00
Upper HN LEU 50 - QQD LEU 61 2.75
Upper QB LEU 50 - QB LYS+ 58 19.00
Upper HB2 LEU 50 - HB2 LYS+ 58 19.00
Upper HB3 LEU 50 - HB2 LYS+ 58 19.00
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 19.00
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 23.50
Upper HA PHE 51 - QQD LEU 57 27.75
Upper HA PHE 51 - QG LYS+ 58 23.50
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 14.75
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 27.75
Upper QD PHE 51 - QQD LEU 57 27.75
Upper QD PHE 51 - QB LYS+ 58 23.50
Upper QD PHE 51 - QB HIS 80 8.75
Upper QE PHE 51 - QB LEU 57 27.75
Upper QE PHE 51 - QQD LEU 57 27.75
Upper QE PHE 51 - QB HIS 80 8.75
Upper HN ASP- 52 - QG GLN 56 9.75
Upper HN ASP- 52 - QQD LEU 57 16.50
Upper HN ASP- 52 - QG LYS+ 58 14.25
Upper QB ASP- 52 - QG LYS+ 58 14.25
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, 1887 upper limits, 1887 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 440 503 329 615
- celeg: calc_all 100 command=anneal steps=10000
100 structures selected.
100 random structures created (seed 35621).
Structure annealed in 36 s, f = 34.1269.
Structure annealed in 36 s, f = 5.18148.
Structure annealed in 36 s, f = 6.41064.
Structure annealed in 36 s, f = 15.1514.
Structure annealed in 36 s, f = 6.49391.
Structure annealed in 36 s, f = 5.43542.
Structure annealed in 36 s, f = 6.96047.
Structure annealed in 36 s, f = 5.25846.
Structure annealed in 36 s, f = 7.41694.
Structure annealed in 36 s, f = 7.12754.
Structure annealed in 36 s, f = 5.46103.
Structure annealed in 36 s, f = 28.0112.
Structure annealed in 36 s, f = 11.4380.
Structure annealed in 36 s, f = 12.0265.
Structure annealed in 36 s, f = 8.91932.
Structure annealed in 36 s, f = 8.85838.
Structure annealed in 37 s, f = 291.642.
Structure annealed in 36 s, f = 4.81997.
Structure annealed in 36 s, f = 11.6120.
Structure annealed in 36 s, f = 5.28248.
Structure annealed in 36 s, f = 21.0602.
Structure annealed in 36 s, f = 5.35481.
Structure annealed in 36 s, f = 8.66855.
Structure annealed in 36 s, f = 5.12323.
Structure annealed in 36 s, f = 26.1065.
Structure annealed in 35 s, f = 4.84967.
Structure annealed in 36 s, f = 29.3423.
Structure annealed in 36 s, f = 20.4828.
Structure annealed in 36 s, f = 6.25469.
Structure annealed in 37 s, f = 141.423.
Structure annealed in 36 s, f = 11.0622.
Structure annealed in 36 s, f = 5.99487.
Structure annealed in 36 s, f = 7.77063.
Structure annealed in 36 s, f = 5.74927.
Structure annealed in 36 s, f = 5.34491.
Structure annealed in 37 s, f = 9.49624.
Structure annealed in 36 s, f = 6.32882.
Structure annealed in 36 s, f = 24.4809.
Structure annealed in 36 s, f = 7.60081.
Structure annealed in 36 s, f = 11.3063.
Structure annealed in 36 s, f = 7.88499.
Structure annealed in 36 s, f = 5.16781.
Structure annealed in 36 s, f = 6.05913.
Structure annealed in 36 s, f = 5.46578.
Structure annealed in 35 s, f = 5.60786.
Structure annealed in 36 s, f = 6.43044.
Structure annealed in 36 s, f = 8.48126.
Structure annealed in 36 s, f = 6.78631.
Structure annealed in 36 s, f = 5.62891.
Structure annealed in 36 s, f = 9.75452.
Structure annealed in 36 s, f = 13.9030.
Structure annealed in 36 s, f = 6.06213.
Structure annealed in 35 s, f = 5.54899.
Structure annealed in 36 s, f = 8.46604.
Structure annealed in 36 s, f = 6.74321.
Structure annealed in 37 s, f = 31.7401.
Structure annealed in 35 s, f = 4.29712.
Structure annealed in 36 s, f = 4.78450.
Structure annealed in 35 s, f = 5.35904.
Structure annealed in 36 s, f = 7.41139.
Structure annealed in 36 s, f = 4.48765.
Structure annealed in 36 s, f = 11.9297.
Structure annealed in 36 s, f = 19.0364.
Structure annealed in 36 s, f = 5.70330.
Structure annealed in 36 s, f = 41.0112.
Structure annealed in 36 s, f = 6.24294.
Structure annealed in 36 s, f = 5.34109.
Structure annealed in 36 s, f = 22.8265.
Structure annealed in 35 s, f = 12.6903.
Structure annealed in 36 s, f = 5.63939.
Structure annealed in 35 s, f = 6.49765.
Structure annealed in 36 s, f = 4.97144.
Structure annealed in 35 s, f = 9.22630.
Structure annealed in 36 s, f = 5.04867.
Structure annealed in 36 s, f = 9.06035.
Structure annealed in 36 s, f = 9.61908.
Structure annealed in 35 s, f = 9.71123.
Structure annealed in 36 s, f = 17.8883.
Structure annealed in 37 s, f = 211.202.
Structure annealed in 36 s, f = 8.47024.
Structure annealed in 35 s, f = 9.62373.
Structure annealed in 35 s, f = 5.33584.
Structure annealed in 36 s, f = 7.74959.
Structure annealed in 36 s, f = 4.84539.
Structure annealed in 35 s, f = 14.3327.
Structure annealed in 36 s, f = 7.13905.
Structure annealed in 35 s, f = 6.88867.
Structure annealed in 36 s, f = 5.23265.
Structure annealed in 36 s, f = 5.92350.
Structure annealed in 36 s, f = 5.81168.
Structure annealed in 35 s, f = 10.5356.
Structure annealed in 36 s, f = 6.33752.
Structure annealed in 35 s, f = 6.43390.
Structure annealed in 36 s, f = 6.19587.
Structure annealed in 35 s, f = 4.91166.
Structure annealed in 36 s, f = 7.39422.
Structure annealed in 36 s, f = 35.7412.
Structure annealed in 36 s, f = 6.61559.
Structure annealed in 36 s, f = 5.55247.
Structure annealed in 34 s, f = 5.90593.
100 structures finished in 1798 s (17 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 4.30 29 18.3 0.55 0 3.9 0.17 0 34.8 3.59
2 4.49 27 18.2 0.56 0 4.5 0.17 0 36.8 2.29
3 4.78 31 19.8 0.58 0 4.5 0.16 0 53.3 4.72
4 4.82 30 19.9 0.58 0 4.8 0.17 0 31.2 2.99
5 4.85 30 19.6 0.57 0 4.7 0.17 0 53.7 4.35
6 4.85 30 19.3 0.57 0 4.4 0.17 1 55.9 5.25
7 4.91 33 19.5 0.61 0 5.0 0.17 2 57.8 5.42
8 4.97 31 19.6 0.54 0 4.1 0.17 1 50.7 5.18
9 5.05 29 19.8 0.56 0 5.2 0.17 0 58.3 4.54
10 5.12 31 20.0 0.54 0 5.0 0.17 1 46.6 5.54
11 5.17 30 20.1 0.56 0 4.7 0.18 1 54.8 5.47
12 5.18 34 20.8 0.56 0 4.6 0.17 0 42.0 3.87
13 5.23 28 19.4 0.55 0 5.0 0.19 1 56.8 5.04
14 5.26 35 21.3 0.54 0 4.9 0.17 0 56.2 3.44
15 5.28 36 21.1 0.56 0 5.3 0.17 0 45.9 3.73
16 5.34 35 20.4 0.54 1 4.6 0.40 0 45.8 4.19
17 5.34 34 20.9 0.55 0 4.6 0.20 0 44.5 4.16
18 5.34 33 21.5 0.55 1 4.9 0.21 0 49.1 4.30
19 5.35 38 22.0 0.57 0 4.8 0.17 0 55.8 4.31
20 5.36 31 20.8 0.54 0 5.2 0.16 1 61.3 5.18
Ave 5.05 32 20.1 0.56 0 4.7 0.19 0 49.6 4.38
+/- 0.29 3 1.0 0.02 0 0.3 0.05 1 8.2 0.86
Min 4.30 27 18.2 0.54 0 3.9 0.16 0 31.2 2.29
Max 5.36 38 22.0 0.61 1 5.3 0.40 2 61.3 5.54
Overview file "celeg.ovw" written.
DG coordinate file "celeg.cor" written, 20 conformers.
- celeg: ramachandran nobackground label
Struct fav add gen dis
------ --- --- --- ---
1 81 21 3 1 (MET 96)
2 83 18 5 0
3 81 23 2 0
4 78 25 2 1 (THR 106)
5 79 24 3 0
6 76 25 5 0
7 79 26 0 1 (SER 95)
8 79 23 4 0
9 81 23 2 0
10 76 27 3 0
11 86 17 3 0
12 80 24 2 0
13 80 24 2 0
14 79 24 3 0
15 78 25 3 0
16 79 24 3 0
17 74 29 2 1 (LYS+ 99)
18 76 28 2 0
19 81 23 2 0
20 80 22 3 1 (MET 96)
all 75% 22% 3% 0%
Postscript file "ramachandran.ps" written.
cyana>
LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University
22-Jan-2004 08:31:51