___________________________________________________________________ CYANA 1.0.6 (pgi) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ 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 *** 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, 2597 peaks, 2391 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 HB3 TYR 22 2.265 2.261 0.043 13 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 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 49 699 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 2789 1 -0.043 HB3 TYR 22 17 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, 1711 peaks, 1381 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 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 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 16 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, 2391 peaks, 2391 assignments. - celeg: peaks set volume=abs(volume) Volume of 2391 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 HB3 TYR 22 2.265 2.261 0.043 13 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 7 shifts with spread larger than tolerance. - celeg: caliba bb=4.5E+06 dmax=5.5 Calibration class: backbone 762 of 2391 peaks, 762 of 2391 assignments selected. Calibration function: 4.50E+06 * 1/d**6 655 upper limits added, 8 at lower, 1 at upper limit, average 3.46 A. Calibration class: side-chain 953 of 2391 peaks, 953 of 2391 assignments selected. 953 of 2391 peaks, 953 of 2391 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 676 of 2391 peaks, 676 of 2391 assignments selected. Calibration function: 2.60E+05 * 1/d**4 620 upper limits added, 26 at lower, 36 at upper limit, average 4.95 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2016 upper limits, 2016 assignments. - celeg: distance delete 2016 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, 1381 peaks, 1381 assignments. - celeg: peaks set volume=abs(volume) Volume of 1381 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 3 shifts with spread larger than tolerance. - celeg: caliba bb=1.0E+07 dmax=5.5 Calibration class: backbone 862 of 1381 peaks, 862 of 1381 assignments selected. Calibration function: 1.00E+07 * 1/d**6 747 upper limits added, 1 at lower, 2 at upper limit, average 3.69 A. Calibration class: side-chain 334 of 1381 peaks, 334 of 1381 assignments selected. 334 of 1381 peaks, 334 of 1381 assignments selected. Calibration function: 1.74E+06 * 1/d**4 322 upper limits added, 9 at lower, 182 at upper limit, average 5.48 A. Calibration class: methyl 185 of 1381 peaks, 185 of 1381 assignments selected. Calibration function: 5.79E+05 * 1/d**4 185 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, 1254 upper limits, 1254 assignments. - celeg: distance delete 1254 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 3 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=1.0E+07 dmax=6.0 Calibration class: backbone 1 of 185 peaks, 1 of 185 assignments selected. Calibration function: 1.00E+07 * 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: 1.74E+06 * 1/d**4 143 upper limits added, 0 at lower, 81 at upper limit, average 7.62 A. Calibration class: methyl 20 of 185 peaks, 20 of 185 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, 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, 2016 upper limits, 2016 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1254 upper limits, 1254 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: 1898 - celeg: distance check Distance constraint Score Upper HA VAL 4 - HA PRO 23 19.25 Upper HA LEU 7 - HN GLY 76 10.50 Upper HA ASP- 6 - HA LYS+ 21 14.25 Upper HN TYR 5 - HA ALA 24 13.00 Upper HA GLU- 36 - HN THR 41 9.00 Upper HA GLU- 36 - HN GLY 40 7.50 Upper HA PHE 51 - HA LEU 57 25.75 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 14.25 Upper HN GLN 49 - HA ALA 81 12.50 Upper HA ASP- 52 - HA TYR 77 12.25 Upper HB2 LEU 68 - HB VAL 73 8.75 Upper HG LEU 68 - HB VAL 73 8.75 Upper QD TYR 5 - HB2 LEU 68 10.00 Upper QE TYR 5 - HB3 LEU 68 10.00 Upper QD TYR 5 - HB3 LEU 68 10.00 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 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 14.00 Upper HA ALA 24 - HB3 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 - HA2 GLY 64 24.25 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 - HB3 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 10.75 Upper HG3 GLU- 36 - HA THR 42 10.75 Upper HB2 SER 45 - HN THR 85 15.00 Upper HB3 SER 45 - HN THR 85 15.00 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 - HD2 HIS 80 19.50 Upper HG LEU 50 - HA TYR 77 10.75 Upper HG LEU 50 - HA VAL 73 3.50 Upper HB3 PHE 51 - QB ARG+ 78 16.50 Upper HA PHE 51 - QE TYR 77 14.50 Upper HB2 PHE 51 - HN ARG+ 78 16.50 Upper QD PHE 51 - HA LEU 57 25.75 Upper HE3 LYS+ 58 - QE TYR 77 4.00 Upper HE2 LYS+ 58 - QE TYR 77 4.00 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 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 ILE 48 - HG3 GLU- 60 5.50 Upper QB ASN 29 - HA2 GLY 64 22.00 Upper HB3 LEU 28 - HA2 GLY 64 24.25 Upper QB ASN 29 - HA1 GLY 64 22.00 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 HB2 PHE 51 - QB ARG+ 78 16.50 Upper HA SER 67 - HG LEU 71 14.50 Upper HA VAL 73 - QD TYR 77 7.25 Upper QE TYR 5 - HB VAL 73 7.00 Upper QD TYR 5 - HB VAL 73 7.00 Upper HB3 LEU 68 - HB VAL 73 8.75 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 10.75 Upper HB2 GLN 49 - HB3 HIS 80 19.50 Upper HB3 GLN 49 - HB3 HIS 80 19.50 Upper HB2 GLN 49 - HB2 HIS 80 19.50 Upper HB3 GLN 49 - HB2 HIS 80 19.50 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 8.00 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 14.00 Upper QD TYR 5 - HA LYS+ 69 8.00 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 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 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 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 - QD 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 18.00 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 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 9.00 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 QG2 THR 41 - HA MET 46 6.25 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 HD3 ARG+ 47 - QG1 VAL 82 16.75 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 16.75 Upper HB3 ARG+ 47 - QG2 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 82 16.75 Upper HB2 ARG+ 47 - QG2 VAL 84 18.50 Upper HB2 ARG+ 47 - QG1 VAL 82 16.75 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 - 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 11.25 Upper HG LEU 50 - QD1 ILE 79 14.00 Upper QE PHE 51 - QD1 LEU 57 25.75 Upper HE21 GLN 49 - QD1 LEU 57 12.50 Upper HE22 GLN 49 - QD2 LEU 57 12.50 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 - HA2 GLY 64 24.25 Upper QB ALA 65 - QB SER 95 2.50 Upper HD21 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 14.00 Upper HA LEU 50 - QD1 ILE 79 14.00 Upper HN PHE 51 - QD1 ILE 79 12.25 Upper QD1 ILE 48 - HA ALA 81 14.25 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 QD2 LEU 28 - HA1 GLY 64 24.25 Upper HN LEU 50 - QG2 ILE 79 14.00 Upper HA THR 11 - HN ALA 81 10.75 Upper HA THR 10 - HN ALA 81 6.25 Upper HA LEU 50 - HN HIS 80 15.00 Upper HA ILE 9 - HN ILE 79 3.00 Upper HN GLU- 8 - HN ILE 79 2.00 Upper HN THR 10 - HN ILE 79 3.25 Upper HN ARG+ 47 - HN VAL 82 16.75 Upper HN ARG+ 47 - HA ASP- 83 17.25 Upper HN ARG+ 47 - HA ALA 81 10.50 Upper HA VAL 4 - HN ALA 24 17.00 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 18.00 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 16.50 Upper HA ASP- 52 - HN ARG+ 78 10.25 Upper HN THR 10 - HN ALA 81 6.25 Upper HN ASP- 52 - HA LEU 57 15.50 Upper HA ASP- 30 - HN LYS+ 34 5.00 Upper HA ALA 24 - HN LYS+ 69 10.75 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 14.50 Upper HN THR 11 - HA HIS 80 8.50 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 LEU 7 - HN TYR 22 12.75 Upper HN TYR 5 - HN ALA 24 13.00 Upper HN THR 11 - HN ALA 81 10.75 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 ILE 48 - HN LEU 61 6.75 Upper HN GLN 49 - HN HIS 80 19.50 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 18.00 Upper HA LEU 35 - HN VAL 39 8.25 Upper HA LEU 68 - HN GLY 72 11.25 Upper HN PHE 51 - HA ILE 79 12.25 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 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 10.75 Upper QD PHE 51 - HN HIS 80 8.75 Upper HB2 GLN 49 - HN HIS 80 19.50 Upper QE PHE 51 - HN LEU 57 25.75 Upper QD PHE 51 - HN LEU 57 25.75 Upper HN GLN 49 - HB2 HIS 80 19.50 Upper HN GLN 49 - HD2 HIS 80 19.50 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 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 16.50 Upper HG LEU 50 - HN ARG+ 78 12.00 Upper HN LYS+ 66 - HG LEU 71 11.25 Upper HN LYS+ 66 - QB SER 95 1.50 Upper HN ASP- 52 - HG2 LYS+ 58 13.75 Upper HG3 MET 46 - HN VAL 82 9.00 Upper QE TYR 5 - HN LYS+ 69 8.00 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 9.00 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 - 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 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 HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HD22 ASN 12 - HN ASP- 83 9.25 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HN LEU 7 - QD TYR 22 12.75 Upper HN ASP- 83 - HD22 ASN 88 6.75 Upper HD21 ASN 12 - HN ASP- 83 9.25 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 10.00 Upper QE TYR 5 - HN LEU 68 10.00 Upper QD TYR 5 - HN LYS+ 69 8.00 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 16.50 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 HB2 TYR 5 - HN TYR 22 14.50 Upper HB3 TYR 5 - HN TYR 22 14.50 Upper HG2 GLU- 36 - HN THR 41 9.00 Upper HN GLN 49 - HB3 HIS 80 19.50 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 19.50 Upper HG2 MET 46 - HN VAL 82 9.00 Upper HN PHE 51 - QB ARG+ 78 16.50 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 QG2 THR 11 - HN VAL 39 4.50 Upper QG2 THR 41 - HN SER 45 5.25 Upper HD22 ASN 12 - QG1 VAL 82 14.50 Upper HD22 ASN 12 - QG2 VAL 39 5.50 Upper QB ALA 13 - HD21 ASN 88 5.00 Upper HD22 ASN 29 - QB ALA 65 16.75 Upper HE22 GLN 49 - QD1 LEU 57 12.50 Upper QG2 THR 10 - HN THR 14 3.50 Upper HD21 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 QG2 THR 10 - HN ALA 81 6.25 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 QE TYR 5 - HN GLY 72 3.00 Upper QE TYR 5 - HA ARG+ 74 10.75 Upper QE TYR 5 - HB2 LEU 68 10.00 Upper QE TYR 22 - HA LYS+ 34 7.50 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 QE PHE 51 - HB3 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 HG LEU 50 - QD TYR 77 10.75 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 QD LYS+ 58 - QE TYR 77 4.00 Upper HB3 ASN 12 - HE1 HIS 80 5.50 Upper HB2 GLN 49 - HD2 HIS 80 19.50 Upper HA GLN 49 - HD2 HIS 80 19.50 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 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 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 10.00 Upper HA TYR 5 - QB ASP- 75 15.25 Upper QD TYR 5 - QQD LEU 68 10.00 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 10.00 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 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 14.00 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 1.00 Upper HA LYS+ 33 - QQG VAL 43 1.00 Upper HN LEU 35 - QQG VAL 39 8.25 Upper HN LEU 35 - QQG VAL 43 4.75 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 9.00 Upper QB GLU- 36 - QG2 THR 41 9.00 Upper QB GLU- 36 - HA THR 42 10.75 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 7.50 Upper QG GLU- 36 - QG2 THR 41 9.00 Upper QG GLU- 36 - HN THR 42 10.75 Upper QG GLU- 36 - HA THR 42 10.75 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 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 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 9.00 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 16.75 Upper HN ARG+ 47 - QQG VAL 84 18.50 Upper QB ARG+ 47 - HN VAL 82 16.75 Upper QB ARG+ 47 - QQG VAL 82 16.75 Upper HB2 ARG+ 47 - QG2 VAL 82 16.75 Upper HB3 ARG+ 47 - QG2 VAL 82 16.75 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 16.75 Upper HD2 ARG+ 47 - QG2 VAL 82 16.75 Upper HD3 ARG+ 47 - QG2 VAL 82 16.75 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 19.50 Upper HA GLN 49 - QQD LEU 57 12.50 Upper QB GLN 49 - QB HIS 80 19.50 Upper QB GLN 49 - HD2 HIS 80 19.50 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 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 16.50 Upper QB PHE 51 - QB ARG+ 78 16.50 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 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, 1898 upper limits, 1898 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 452 514 332 600 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 50 s, f = 12.3981. Structure annealed in 51 s, f = 39.1400. Structure annealed in 51 s, f = 11.7230. Structure annealed in 50 s, f = 16.4277. Structure annealed in 50 s, f = 17.3107. Structure annealed in 51 s, f = 15.4980. Structure annealed in 51 s, f = 16.5498. Structure annealed in 50 s, f = 14.1126. Structure annealed in 51 s, f = 35.2377. Structure annealed in 50 s, f = 17.5480. Structure annealed in 50 s, f = 26.9019. Structure annealed in 50 s, f = 12.2126. Structure annealed in 51 s, f = 19.1612. Structure annealed in 51 s, f = 12.1301. Structure annealed in 50 s, f = 20.6897. Structure annealed in 50 s, f = 12.4152. Structure annealed in 51 s, f = 14.1262. Structure annealed in 51 s, f = 25.4979. Structure annealed in 50 s, f = 18.2796. Structure annealed in 51 s, f = 18.8245. Structure annealed in 50 s, f = 12.7422. Structure annealed in 51 s, f = 17.6925. Structure annealed in 53 s, f = 21.3006. Structure annealed in 51 s, f = 19.7734. Structure annealed in 52 s, f = 20.6424. Structure annealed in 51 s, f = 15.2641. Structure annealed in 51 s, f = 22.9361. Structure annealed in 52 s, f = 232.298. Structure annealed in 51 s, f = 15.3955. Structure annealed in 53 s, f = 11.1129. Structure annealed in 50 s, f = 19.7038. Structure annealed in 50 s, f = 13.2543. Structure annealed in 50 s, f = 15.7285. Structure annealed in 51 s, f = 16.6752. Structure annealed in 52 s, f = 45.1784. Structure annealed in 51 s, f = 30.9311. Structure annealed in 50 s, f = 15.6319. Structure annealed in 50 s, f = 11.6769. Structure annealed in 52 s, f = 19.1199. Structure annealed in 51 s, f = 17.2336. Structure annealed in 50 s, f = 20.7860. Structure annealed in 50 s, f = 17.8284. Structure annealed in 51 s, f = 14.4040. Structure annealed in 51 s, f = 30.5205. Structure annealed in 50 s, f = 16.3361. Structure annealed in 51 s, f = 15.9584. Structure annealed in 51 s, f = 16.7473. Structure annealed in 50 s, f = 17.2423. Structure annealed in 51 s, f = 19.4007. Structure annealed in 52 s, f = 16.3724. Structure annealed in 51 s, f = 16.6332. Structure annealed in 52 s, f = 13.7437. Structure annealed in 50 s, f = 13.4063. Structure annealed in 51 s, f = 15.8117. Structure annealed in 51 s, f = 29.7763. Structure annealed in 54 s, f = 17.3236. Structure annealed in 51 s, f = 39.1991. Structure annealed in 52 s, f = 11.9643. Structure annealed in 55 s, f = 318.955. Structure annealed in 51 s, f = 14.3882. Structure annealed in 50 s, f = 14.6276. Structure annealed in 51 s, f = 16.4317. Structure annealed in 52 s, f = 14.9639. Structure annealed in 52 s, f = 21.4937. Structure annealed in 50 s, f = 11.4490. Structure annealed in 52 s, f = 17.1752. Structure annealed in 50 s, f = 24.0873. Structure annealed in 52 s, f = 18.3201. Structure annealed in 49 s, f = 18.4145. Structure annealed in 53 s, f = 189.383. Structure annealed in 51 s, f = 11.2027. Structure annealed in 52 s, f = 16.1858. Structure annealed in 49 s, f = 13.3331. Structure annealed in 52 s, f = 13.2778. Structure annealed in 51 s, f = 15.2151. Structure annealed in 51 s, f = 16.7955. Structure annealed in 51 s, f = 19.1975. Structure annealed in 52 s, f = 16.6610. Structure annealed in 51 s, f = 19.1917. Structure annealed in 52 s, f = 18.6234. Structure annealed in 51 s, f = 17.0811. Structure annealed in 53 s, f = 15.9357. Structure annealed in 52 s, f = 15.1456. Structure annealed in 50 s, f = 17.5328. Structure annealed in 50 s, f = 16.8693. Structure annealed in 51 s, f = 11.4632. Structure annealed in 51 s, f = 17.0618. Structure annealed in 51 s, f = 12.4704. Structure annealed in 50 s, f = 12.0739. Structure annealed in 51 s, f = 20.1085. Structure annealed in 51 s, f = 11.4339. Structure annealed in 51 s, f = 17.3379. Structure annealed in 50 s, f = 15.7630. Structure annealed in 50 s, f = 14.0450. Structure annealed in 51 s, f = 14.7156. Structure annealed in 51 s, f = 16.0862. Structure annealed in 50 s, f = 16.1646. Structure annealed in 51 s, f = 11.5930. Structure annealed in 51 s, f = 10.8381. Structure annealed in 51 s, f = 21.0504. 100 structures finished in 1284 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 10.84 50 31.5 1.26 0 6.6 0.19 3 100.3 9.91 2 11.11 57 32.9 1.25 0 6.2 0.17 3 80.5 10.19 3 11.20 56 32.3 1.29 2 5.7 0.22 2 84.6 10.43 4 11.43 60 33.3 1.28 1 6.6 0.22 2 85.8 9.67 5 11.45 54 33.7 1.26 0 6.9 0.17 4 94.8 10.22 6 11.46 57 33.4 1.29 0 6.4 0.18 1 79.7 9.15 7 11.59 56 33.2 1.26 0 7.3 0.19 3 90.7 10.42 8 11.68 60 33.6 1.26 0 6.6 0.19 3 89.4 10.22 9 11.72 56 33.3 1.29 1 6.1 0.23 4 93.9 8.94 10 11.96 61 33.5 1.27 1 7.4 0.28 4 85.6 9.94 11 12.07 56 35.4 1.29 0 7.2 0.20 3 93.1 9.87 12 12.13 59 34.3 1.30 0 7.3 0.19 3 90.5 9.73 13 12.21 59 34.0 1.24 2 6.7 0.26 2 103.4 10.59 14 12.40 62 34.3 1.26 0 6.6 0.20 5 96.9 11.26 15 12.42 66 35.4 1.25 1 7.7 0.22 6 113.7 10.73 16 12.47 61 34.7 1.27 1 6.9 0.22 5 109.9 10.54 17 12.74 58 35.8 1.25 0 6.8 0.19 5 115.3 10.71 18 13.25 66 36.0 1.27 3 8.2 0.24 4 101.4 9.97 19 13.28 60 36.5 1.26 3 7.8 0.32 3 85.4 10.08 20 13.33 61 35.6 1.28 1 7.2 0.29 3 85.5 9.44 Ave 12.04 59 34.1 1.27 1 6.9 0.22 3 94.0 10.10 +/- 0.71 4 1.3 0.02 1 0.6 0.04 1 10.2 0.55 Min 10.84 50 31.5 1.24 0 5.7 0.17 1 79.7 8.94 Max 13.33 66 36.5 1.30 3 8.2 0.32 6 115.3 11.26 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 78 22 5 1 (GLU- 98) 2 79 22 5 0 3 78 26 2 0 4 76 27 3 0 5 83 18 5 0 6 84 16 5 1 (MET 96) 7 79 21 5 1 (GLU- 98) 8 81 23 2 0 9 81 23 2 0 10 79 24 3 0 11 80 21 5 0 12 81 21 4 0 13 80 22 4 0 14 80 22 4 0 15 79 23 4 0 16 80 21 4 1 (MET 96) 17 78 22 6 0 18 81 22 3 0 19 81 23 2 0 20 80 22 4 0 all 75% 21% 4% 0% Postscript file "ramachandran.ps" written. cyana>