___________________________________________________________________ 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_final ------------------------------------------------------------ Peak list : c13no Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks c13no Peak list "c13no.peaks" read, 2572 peaks, 2382 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB THR 2 28.278 64.700 75.700 CG2 THR 2 63.223 17.500 25.700 CG1 VAL 4 62.899 15.300 26.200 CG2 VAL 4 61.605 15.300 26.200 CG2 ILE 9 59.340 11.300 27.000 CD1 ILE 9 53.839 8.000 18.000 CB THR 10 29.896 64.700 75.700 CB THR 11 30.866 64.700 75.700 CG2 THR 11 62.575 17.500 25.700 CB ALA 13 62.252 14.500 24.200 CB THR 14 29.572 64.700 75.700 CG2 THR 14 63.223 17.500 25.700 CB ALA 24 60.310 14.500 24.200 N GLY 25 131.974 99.100 120.100 CB SER 27 23.748 58.300 70.000 CG LYS+ 32 26.711 20.900 26.440 CA VAL 38 22.777 52.000 69.900 CG1 VAL 38 63.223 15.300 26.200 CG2 VAL 38 62.899 15.300 26.200 CB THR 41 28.602 64.700 75.700 CG2 THR 41 60.311 17.500 25.700 CB THR 42 29.572 64.700 75.700 CG2 THR 42 63.546 17.500 25.700 CA VAL 43 25.042 52.000 69.900 CG1 VAL 43 63.870 15.300 26.200 CG2 VAL 43 61.281 15.300 26.200 CB SER 45 23.101 58.300 70.000 CG2 ILE 48 59.987 11.300 27.000 CD1 ILE 48 52.221 8.000 18.000 CD2 LEU 57 63.223 18.400 28.700 CD2 LEU 61 63.870 18.400 28.700 CB THR 62 29.572 64.700 75.700 CG2 THR 62 63.223 17.500 25.700 CB ALA 65 60.958 14.500 24.200 CB SER 67 24.395 58.300 70.000 CD2 LEU 68 62.575 18.400 28.700 QD1 LEU 71 1.756 -1.030 1.310 CA VAL 73 22.777 52.000 69.900 CG1 VAL 73 63.870 15.300 26.200 CG2 ILE 79 59.016 11.300 27.000 CD1 ILE 79 53.839 8.000 18.000 CB ALA 81 63.546 14.500 24.200 CG1 VAL 82 62.575 15.300 26.200 CG1 VAL 84 63.546 15.300 26.200 CG2 VAL 84 60.634 15.300 26.200 CB THR 85 28.278 64.700 75.700 CG2 THR 85 63.546 17.500 25.700 CG1 VAL 97 62.575 15.300 26.200 QB MET 102 2.632 1.200 2.570 CB THR 106 28.278 64.700 75.700 CG2 THR 106 63.223 17.500 25.700 CB ALA 116 60.634 14.500 24.200 52 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 LYS+ 58 1.447 1.445 0.069 12 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 308 1 -0.101 QG2 THR 10 308 2 -0.172 QG2 THR 10 465 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 2674 1 -0.069 HB3 LYS+ 58 2675 1 -0.067 HB3 LYS+ 58 8 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks n15no Peak list "n15no.peaks" read, 1739 peaks, 1425 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HB3 LYS+ 58 1.447 1.429 0.180 11 2 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 1345 1 0.140 HB3 LYS+ 58 1347 1 -0.126 HB3 LYS+ 58 1371 1 0.150 HB3 LYS+ 58 1508 1 0.155 HB3 LYS+ 58 1793 1 -0.180 HB3 LYS+ 58 1794 1 -0.053 HB3 LYS+ 58 1813 1 -0.079 HB3 LYS+ 58 1882 1 0.417 QG2 THR 10 1883 1 0.256 QG2 THR 10 1951 1 0.137 HB3 LYS+ 58 1952 1 -0.069 HB3 LYS+ 58 17 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg_final - peakcheck: read prot celeg_final unknown=warn Chemical shift list "celeg_final.prot" read, 1202 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 220 peaks, 184 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.066 0.050 1 HB3 LYS+ 58 1.447 1.291 0.156 1 2 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 169 1 -0.156 HB3 LYS+ 58 206 1 0.050 QG2 THR 10 2 deviations larger than tolerance. - celeg: read prot ./celeg_final.prot Chemical shift list "./celeg_final.prot" read, 1202 chemical shifts. - celeg: read peaks ./c13no.peaks assigned integrated Peak list "./c13no.peaks" read, 2382 peaks, 2382 assignments. - celeg: peaks set volume=abs(volume) Volume of 2382 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.013 0.413 14 HB3 LYS+ 58 1.447 1.445 0.069 12 2 shifts with spread larger than tolerance. - celeg: caliba Calibration class: backbone 766 of 2382 peaks, 766 of 2382 assignments selected. Calibration function: 4.49E+06 * 1/d**6 658 upper limits added, 8 at lower, 3 at upper limit, average 3.47 A. Calibration class: side-chain 938 of 2382 peaks, 938 of 2382 assignments selected. 938 of 2382 peaks, 938 of 2382 assignments selected. Calibration function: 7.80E+05 * 1/d**4 728 upper limits added, 58 at lower, 146 at upper limit, average 4.57 A. Calibration class: methyl 678 of 2382 peaks, 678 of 2382 assignments selected. Calibration function: 2.60E+05 * 1/d**4 622 upper limits added, 26 at lower, 36 at upper limit, average 4.96 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2008 upper limits, 2008 assignments. - celeg: distance delete 2008 distance constraints deleted. - celeg: read peaks ./n15no.peaks assigned integrated Peak list "./n15no.peaks" read, 1425 peaks, 1425 assignments. - celeg: peaks set volume=abs(volume) Volume of 1425 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HB3 LYS+ 58 1.447 1.429 0.180 11 2 shifts with spread larger than tolerance. - celeg: caliba Calibration class: backbone 902 of 1425 peaks, 902 of 1425 assignments selected. Calibration function: 6.28E+06 * 1/d**6 787 upper limits added, 11 at lower, 0 at upper limit, average 3.46 A. Calibration class: side-chain 339 of 1425 peaks, 339 of 1425 assignments selected. 339 of 1425 peaks, 339 of 1425 assignments selected. Calibration function: 1.09E+06 * 1/d**4 327 upper limits added, 12 at lower, 132 at upper limit, average 5.23 A. Calibration class: methyl 184 of 1425 peaks, 184 of 1425 assignments selected. Calibration function: 3.63E+05 * 1/d**4 184 upper limits added, 0 at lower, 32 at upper limit, average 5.35 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1298 upper limits, 1298 assignments. - celeg: distance delete 1298 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HB3 LYS+ 58 1.447 1.429 0.180 11 2 shifts with spread larger than tolerance. - celeg: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 184 peaks, 184 assignments. - celeg: peaks set volume=abs(volume) Volume of 184 peaks set. - celeg: caliba bb=1.0E+07 dmax=6.0 Calibration class: backbone 1 of 184 peaks, 1 of 184 assignments selected. Calibration function: 1.00E+07 * 1/d**6 0 upper limits added. Calibration class: side-chain 163 of 184 peaks, 163 of 184 assignments selected. 163 of 184 peaks, 163 of 184 assignments selected. Calibration function: 1.74E+06 * 1/d**4 142 upper limits added, 0 at lower, 80 at upper limit, average 7.62 A. Calibration class: methyl 20 of 184 peaks, 20 of 184 assignments selected. Calibration function: 5.79E+05 * 1/d**4 20 upper limits added, 0 at lower, 7 at upper limit, average 8.16 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 162 upper limits, 162 assignments. - celeg: distance delete 162 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2008 upper limits, 2008 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1298 upper limits, 1298 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 162 upper limits, 162 assignments. - celeg: distance modify Number of modified constraints: 2003 - celeg: distance check Distance constraint Score Upper HA VAL 4 - HA PRO 23 19.50 Upper HA VAL 4 - HN ALA 24 17.00 Upper HA LEU 7 - HN GLY 76 10.50 Upper HA ASP- 6 - HA LYS+ 21 14.50 Upper HA1 GLY 25 - HA SER 67 17.50 Upper HA2 GLY 25 - HA SER 67 17.50 Upper HA ALA 24 - HN LYS+ 69 10.75 Upper HN TYR 5 - HA ALA 24 13.00 Upper HA GLU- 36 - HN THR 41 11.00 Upper HA GLU- 36 - HN GLY 40 9.00 Upper HA MET 46 - HN VAL 82 11.00 Upper HA LEU 50 - HN HIS 80 14.25 Upper HA PHE 51 - HA LEU 57 26.00 Upper HA PHE 51 - HN LYS+ 58 22.00 Upper HN ASN 29 - HA1 GLY 64 22.50 Upper HN ASN 29 - HA2 GLY 64 22.50 Upper HA TYR 5 - HA ASP- 75 15.75 Upper HN GLU- 8 - HA ARG+ 78 4.25 Upper HN THR 10 - HA HIS 80 7.00 Upper HA ILE 48 - HA ALA 81 14.50 Upper HN GLN 49 - HA ALA 81 13.00 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 9.50 Upper QD TYR 5 - HB3 LEU 68 9.50 Upper HA ALA 24 - HB2 LEU 68 14.50 Upper HA ALA 24 - HB3 LEU 68 14.50 Upper HA2 GLY 25 - HB2 SER 67 17.50 Upper HA2 GLY 25 - HB3 SER 67 17.50 Upper HA1 GLY 25 - HB3 SER 67 17.50 Upper HA1 GLY 25 - HB2 SER 67 17.50 Upper HB VAL 4 - QG LYS+ 21 16.25 Upper HB VAL 4 - QD LYS+ 21 16.25 Upper HB ILE 9 - QG MET 18 7.50 Upper HB ILE 9 - HN MET 18 7.50 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 7.50 Upper HA ASP- 6 - HB2 LYS+ 21 14.50 Upper HA ASP- 6 - HB3 LYS+ 21 14.50 Upper HA ASP- 6 - QG LYS+ 21 14.50 Upper HA ASP- 6 - QD LYS+ 21 14.50 Upper HN LEU 7 - QG LYS+ 21 14.75 Upper HA ALA 24 - HG LEU 68 14.50 Upper QE TYR 5 - HA ALA 24 13.00 Upper HG2 MET 26 - HN LEU 31 4.00 Upper HG3 MET 26 - HN LEU 31 4.00 Upper HB2 LEU 28 - HA2 GLY 64 24.50 Upper HB3 LEU 28 - HA2 GLY 64 24.50 Upper HB3 LEU 28 - HA1 GLY 64 24.50 Upper HB2 LEU 28 - HA1 GLY 64 24.50 Upper QE TYR 22 - HD3 LYS+ 34 7.50 Upper QE TYR 22 - HG3 LYS+ 34 7.50 Upper QE TYR 22 - HB2 LYS+ 34 7.50 Upper QE TYR 22 - HD2 LYS+ 34 7.50 Upper HG2 GLU- 36 - HA THR 42 11.75 Upper HG3 GLU- 36 - HA THR 42 11.75 Upper HB2 SER 45 - HN THR 85 15.50 Upper HB3 SER 45 - HN THR 85 15.50 Upper HG2 MET 46 - HN VAL 82 11.00 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 HB3 GLN 49 - HB2 HIS 80 20.25 Upper HB3 GLN 49 - HD2 HIS 80 20.25 Upper HG LEU 50 - QD TYR 77 10.75 Upper HG LEU 50 - HA TYR 77 10.75 Upper HG LEU 50 - QB TYR 77 10.75 Upper HB3 PHE 51 - QB ARG+ 78 14.75 Upper HA PHE 51 - HG2 LYS+ 58 22.00 Upper HA PHE 51 - QE TYR 77 12.50 Upper HB2 PHE 51 - HN ARG+ 78 14.75 Upper QD PHE 51 - HA LEU 57 26.00 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 13.50 Upper HA PHE 51 - HG3 LYS+ 58 22.00 Upper HG3 LYS+ 58 - QE TYR 77 4.00 Upper HN ASP- 52 - HG3 LYS+ 58 13.50 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 22.50 Upper QB ASN 29 - HA1 GLY 64 22.50 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 22.50 Upper HA ALA 65 - QB SER 95 2.50 Upper HB2 PHE 51 - QB ARG+ 78 14.75 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 HB3 LEU 68 - HB VAL 73 8.75 Upper QE TYR 5 - HA ARG+ 74 11.00 Upper QD TYR 5 - HB2 ASP- 75 15.75 Upper HN ASP- 6 - HB2 ASP- 75 15.00 Upper QD TYR 5 - HB3 ASP- 75 15.75 Upper HN ASP- 6 - HB3 ASP- 75 15.00 Upper HB3 ASP- 6 - HA1 GLY 76 16.50 Upper HB3 ASP- 6 - HA2 GLY 76 16.50 Upper QD PHE 51 - HB2 HIS 80 8.00 Upper HN GLN 49 - HB3 HIS 80 20.25 Upper HN GLN 49 - HB2 HIS 80 20.25 Upper HB2 GLN 49 - HB3 HIS 80 20.25 Upper HB3 GLN 49 - HB3 HIS 80 20.25 Upper HB2 GLN 49 - HB2 HIS 80 20.25 Upper HB2 LEU 50 - HB3 LYS+ 58 18.25 Upper HB3 LEU 50 - HB3 LYS+ 58 18.25 Upper QE TYR 5 - HA LYS+ 69 7.00 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 19.50 Upper QG1 VAL 4 - HA PRO 23 19.50 Upper QG2 VAL 4 - QD LYS+ 21 16.25 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 3.25 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 7.50 Upper QG2 ILE 9 - QB MET 18 7.50 Upper QG1 VAL 4 - HB2 LYS+ 21 16.25 Upper QG1 VAL 4 - HB3 LYS+ 21 16.25 Upper QG1 VAL 4 - QD LYS+ 21 16.25 Upper QG1 VAL 4 - HG3 PRO 23 19.50 Upper QG1 VAL 4 - HG2 PRO 23 19.50 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 QB ALA 24 - HN LYS+ 69 10.75 Upper HN TYR 5 - QB ALA 24 13.00 Upper HG2 MET 26 - QD1 LEU 68 18.50 Upper HG2 MET 26 - QD2 LEU 68 18.50 Upper HB2 MET 26 - QD1 LEU 68 18.50 Upper HB3 MET 26 - QD1 LEU 68 18.50 Upper HB3 MET 26 - QD2 LEU 68 18.50 Upper QD2 LEU 28 - HA2 GLY 64 24.50 Upper QD2 LEU 28 - HB2 LEU 61 7.00 Upper QD1 LEU 28 - HA1 GLY 64 24.50 Upper HA GLU- 36 - QG2 THR 41 11.00 Upper QG2 VAL 39 - HB3 ASP- 83 6.50 Upper QG2 VAL 39 - HB2 ASP- 83 6.50 Upper QG2 THR 41 - HA ASP- 83 3.50 Upper QG2 THR 41 - HN VAL 84 2.00 Upper QG2 THR 41 - HB2 ASP- 83 3.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper QG2 THR 41 - HB2 MET 46 6.75 Upper QG2 THR 41 - HA MET 46 6.75 Upper HB2 SER 45 - QG2 THR 85 15.50 Upper HB2 SER 45 - QG1 VAL 84 21.50 Upper HB3 SER 45 - QG2 THR 85 15.50 Upper HA SER 45 - QG1 VAL 84 21.50 Upper QG2 THR 41 - HB3 MET 46 6.75 Upper HB3 MET 46 - QG2 VAL 84 26.00 Upper HB2 MET 46 - QG2 VAL 84 26.00 Upper HD3 ARG+ 47 - QG1 VAL 82 17.75 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 17.75 Upper HB3 ARG+ 47 - QG2 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 82 17.75 Upper HB2 ARG+ 47 - QG2 VAL 84 18.50 Upper HB2 ARG+ 47 - QG1 VAL 82 17.75 Upper QD1 ILE 48 - QB ALA 81 14.50 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 14.50 Upper QD1 ILE 48 - HA ALA 81 14.50 Upper QD1 ILE 48 - HN VAL 82 11.00 Upper QD1 ILE 48 - HN ALA 81 14.50 Upper QG2 ILE 48 - HN LEU 61 6.75 Upper QG2 ILE 48 - HN HIS 80 12.00 Upper HG LEU 50 - QD1 ILE 79 11.75 Upper HE22 GLN 49 - QD1 LEU 57 12.50 Upper QE PHE 51 - QD1 LEU 57 26.00 Upper HG3 GLN 49 - QD2 LEU 57 12.50 Upper HG2 GLN 49 - QD2 LEU 57 12.50 Upper QD1 LEU 28 - HB2 LEU 61 7.00 Upper QD1 LEU 28 - HB3 LEU 61 7.00 Upper HN LEU 50 - QD1 LEU 61 4.75 Upper QD1 LEU 28 - HA2 GLY 64 24.50 Upper QD2 LEU 28 - HA1 GLY 64 24.50 Upper QB ALA 65 - QB SER 95 2.50 Upper HD21 ASN 29 - QB ALA 65 17.75 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 - QD1 ILE 79 11.75 Upper HB3 SER 45 - QG1 VAL 84 21.50 Upper HB3 SER 45 - QG2 VAL 84 21.50 Upper HA SER 45 - QG2 VAL 84 21.50 Upper QB ALA 65 - HA SER 95 2.50 Upper HA THR 11 - HN ALA 81 10.75 Upper HA THR 10 - HN ALA 81 6.25 Upper HA ILE 9 - HN ILE 79 3.25 Upper HN THR 10 - HN ILE 79 3.25 Upper HN ARG+ 47 - HN VAL 82 17.75 Upper HN ARG+ 47 - HA ASP- 83 17.75 Upper HN ARG+ 47 - HA ALA 81 11.00 Upper HN GLN 49 - HA ILE 79 10.25 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 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 6.75 Upper HN ILE 9 - HN LYS+ 20 6.50 Upper HN ASP- 6 - HA ASP- 75 15.00 Upper HN ASP- 6 - HN ASP- 75 15.00 Upper HN TYR 5 - HA PRO 23 14.50 Upper HA MET 46 - HN VAL 84 26.00 Upper HN ARG+ 47 - HN VAL 84 18.50 Upper HN TYR 5 - HN TYR 22 15.50 Upper HA ASP- 6 - HN TYR 22 12.25 Upper HA LEU 7 - HN TYR 77 9.25 Upper HN ILE 9 - HN MET 18 7.50 Upper HA THR 10 - HN MET 18 4.50 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 14.50 Upper HN LEU 7 - HN LYS+ 21 14.75 Upper HN THR 10 - HN ALA 81 6.25 Upper HN ASP- 52 - HA LEU 57 16.00 Upper HA ASP- 30 - HN LYS+ 34 4.50 Upper HN MET 26 - HN LEU 68 18.50 Upper HA ALA 24 - HN LEU 68 14.50 Upper HA LEU 28 - HN LYS+ 32 5.75 Upper HA PHE 51 - HN GLN 56 14.25 Upper HA TYR 5 - HN ASP- 75 15.75 Upper HA LYS+ 33 - HN VAL 43 2.00 Upper HN ASN 12 - HA VAL 82 14.00 Upper HN THR 11 - HA HIS 80 8.50 Upper HN GLY 53 - HA TYR 77 5.25 Upper HN ASP- 52 - HN LYS+ 58 13.50 Upper HN LEU 28 - HN LYS+ 66 4.50 Upper HN GLU- 8 - HN ILE 79 2.50 Upper HN LEU 7 - HN TYR 22 12.75 Upper HN TYR 5 - HN ALA 24 13.00 Upper HN VAL 4 - HN ALA 24 17.00 Upper HN THR 11 - HN ALA 81 10.75 Upper HN MET 46 - HN VAL 84 26.00 Upper HN SER 45 - HN VAL 84 21.50 Upper HN GLN 49 - HN HIS 80 20.25 Upper HN LEU 50 - HN GLY 59 6.50 Upper HN LEU 50 - HN LYS+ 58 18.25 Upper HN LEU 50 - HN LEU 61 4.75 Upper HA PHE 51 - HN LEU 57 26.00 Upper HA TYR 5 - HN GLY 76 11.50 Upper HA ASP- 6 - HN GLY 76 16.50 Upper HN GLU- 8 - HN ARG+ 78 4.25 Upper HA ILE 48 - HN VAL 82 11.00 Upper HA SER 45 - HN VAL 84 21.50 Upper HA SER 45 - HN THR 85 15.50 Upper HA VAL 4 - HN TYR 22 18.50 Upper HA LEU 35 - HN VAL 39 9.50 Upper HN PHE 51 - HN ARG+ 78 14.75 Upper HN PHE 51 - HA ILE 79 10.75 Upper HA LEU 68 - HN GLY 72 11.25 Upper HN PHE 51 - HA LEU 57 26.00 Upper HN GLY 25 - HB2 SER 67 17.50 Upper HN GLY 25 - HB3 SER 67 17.50 Upper QB GLU- 3 - HN GLY 25 5.00 Upper HB THR 11 - HN ALA 81 10.75 Upper QD PHE 51 - HN HIS 80 8.00 Upper HB2 GLN 49 - HN HIS 80 20.25 Upper QE PHE 51 - HN LEU 57 26.00 Upper QD PHE 51 - HN LEU 57 26.00 Upper HN GLN 49 - HD2 HIS 80 20.25 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 ASP- 6 - QG LYS+ 21 14.50 Upper HN TYR 5 - QG LYS+ 21 14.25 Upper HB3 SER 45 - HN VAL 84 21.50 Upper HB2 SER 45 - HN VAL 84 21.50 Upper HB VAL 4 - HN TYR 22 18.50 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 14.75 Upper HG LEU 50 - HN ARG+ 78 10.75 Upper HN LYS+ 66 - QB SER 95 1.50 Upper HN ASP- 52 - HG2 LYS+ 58 13.50 Upper HN ASP- 52 - QD TYR 77 8.25 Upper HG3 MET 46 - HN VAL 82 11.00 Upper QD PHE 51 - HN GLN 56 14.25 Upper QD TYR 5 - HN ASP- 75 15.75 Upper QE TYR 5 - HN ASP- 75 15.75 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 11.00 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 7.00 Upper HD21 ASN 29 - HA ALA 65 17.75 Upper HD21 ASN 29 - HA1 GLY 64 22.50 Upper HD21 ASN 29 - HA2 GLY 64 22.50 Upper HD22 ASN 29 - HA ALA 65 17.75 Upper HD22 ASN 29 - HA2 GLY 64 22.50 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 24.50 Upper HE21 GLN 49 - QB GLU- 60 6.00 Upper HE22 GLN 49 - QB GLU- 60 6.00 Upper HN THR 11 - QB MET 18 0.50 Upper HN GLY 53 - QD TYR 77 5.25 Upper QD PHE 51 - HN LYS+ 58 22.00 Upper HN ILE 48 - HG2 GLU- 60 5.50 Upper HD21 ASN 12 - HD22 ASN 88 7.00 Upper HD22 ASN 12 - HN ASP- 83 8.25 Upper HD22 ASN 12 - QG GLU- 89 4.50 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 8.25 Upper QD TYR 5 - HN ALA 24 13.00 Upper HD22 ASN 29 - HN ALA 65 17.75 Upper HD21 ASN 29 - HN ALA 65 17.75 Upper QD PHE 51 - HN ASP- 55 4.50 Upper QD TYR 5 - HN LEU 68 9.50 Upper QE TYR 5 - HN LEU 68 9.50 Upper QD TYR 5 - HN LYS+ 69 7.00 Upper QE TYR 5 - HN ASP- 70 1.50 Upper QD TYR 5 - HN VAL 73 7.00 Upper QD PHE 51 - HN ARG+ 78 14.75 Upper HN ASN 12 - HB VAL 82 14.00 Upper HD21 ASN 12 - QG GLU- 89 4.50 Upper HD21 ASN 12 - HB VAL 82 14.00 Upper HD22 ASN 12 - HB VAL 82 14.00 Upper HB2 TYR 5 - HN TYR 22 15.50 Upper HB3 TYR 5 - HN TYR 22 15.50 Upper HG2 GLU- 36 - HN THR 41 11.00 Upper HN PHE 51 - QD TYR 77 12.50 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 9.25 Upper HB3 GLN 49 - HN HIS 80 20.25 Upper HN PHE 51 - QB TYR 77 12.50 Upper HN PHE 51 - QB ARG+ 78 14.75 Upper HN GLU- 3 - QB ALA 24 12.00 Upper QD1 ILE 9 - HN LYS+ 20 6.50 Upper QG2 ILE 9 - HN MET 18 7.50 Upper QG2 THR 41 - HN MET 46 6.75 Upper QG2 THR 11 - HN VAL 39 4.50 Upper QG2 THR 41 - HN SER 45 6.25 Upper HD22 ASN 12 - QG2 VAL 39 5.50 Upper QB ALA 13 - HD21 ASN 88 6.00 Upper HD22 ASN 29 - QB ALA 65 17.75 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 QG2 THR 10 - HN THR 14 3.50 Upper HN LEU 50 - QD2 LEU 61 4.75 Upper HD21 ASN 12 - QG1 VAL 82 14.00 Upper HD22 ASN 12 - QG1 VAL 82 14.00 Upper HD21 ASN 12 - QG2 VAL 39 5.50 Upper HN GLN 49 - QB ALA 81 13.00 Upper HN PHE 51 - QD1 ILE 79 10.75 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 6.00 Upper QD TYR 5 - HA ASP- 75 15.75 Upper QD TYR 5 - HA ALA 24 13.00 Upper QD TYR 5 - HA ARG+ 74 11.00 Upper QD TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QE TYR 5 - HN LYS+ 69 7.00 Upper HN GLY 53 - QE TYR 77 5.25 Upper QE TYR 5 - HB2 LEU 68 9.50 Upper QE TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HB3 LEU 68 9.50 Upper QE TYR 22 - HA LYS+ 34 7.50 Upper QE TYR 22 - HB3 LYS+ 34 7.50 Upper QE TYR 22 - HG2 LYS+ 34 7.50 Upper QD PHE 51 - HA GLN 56 14.25 Upper QE PHE 51 - HB2 HIS 80 8.00 Upper QE PHE 51 - HB3 HIS 80 8.00 Upper QE PHE 51 - HB2 LEU 57 26.00 Upper QE PHE 51 - HB3 LEU 57 26.00 Upper QE PHE 51 - HA LEU 57 26.00 Upper QD PHE 51 - HB3 HIS 80 8.00 Upper HA1 GLY 53 - QE TYR 77 5.25 Upper HA2 GLY 53 - QE TYR 77 5.25 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 20.25 Upper HA GLN 49 - HD2 HIS 80 20.25 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 26.00 Upper QD PHE 51 - QD2 LEU 57 26.00 Upper QD PHE 51 - QD1 LEU 57 26.00 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 16.25 Upper QQG VAL 4 - HA LYS+ 21 16.25 Upper QQG VAL 4 - QB LYS+ 21 16.25 Upper QG2 VAL 4 - HB2 LYS+ 21 16.25 Upper QG2 VAL 4 - HB3 LYS+ 21 16.25 Upper QQG VAL 4 - QG LYS+ 21 16.25 Upper QQG VAL 4 - QD LYS+ 21 16.25 Upper QQG VAL 4 - HN TYR 22 18.50 Upper QQG VAL 4 - HA TYR 22 18.50 Upper QQG VAL 4 - QB TYR 22 18.50 Upper QQG VAL 4 - HA PRO 23 19.50 Upper QQG VAL 4 - QG PRO 23 19.50 Upper QG2 VAL 4 - HG2 PRO 23 19.50 Upper QG2 VAL 4 - HG3 PRO 23 19.50 Upper QQG VAL 4 - QD PRO 23 19.50 Upper QQG VAL 4 - HN ALA 24 17.00 Upper HN TYR 5 - QB TYR 22 15.50 Upper HN TYR 5 - QQD LEU 68 9.50 Upper HA TYR 5 - QB ASP- 75 15.75 Upper QB TYR 5 - HN TYR 22 15.50 Upper QD TYR 5 - QQD LEU 68 9.50 Upper QD TYR 5 - QQG VAL 73 7.00 Upper QD TYR 5 - QB ASP- 75 15.75 Upper QE TYR 5 - QQD LEU 68 9.50 Upper QE TYR 5 - QQG VAL 73 7.00 Upper QE TYR 5 - QD ARG+ 74 11.00 Upper QE TYR 5 - QB ASP- 75 15.75 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 5.75 Upper QQD LEU 7 - HN GLY 76 10.50 Upper QQD LEU 7 - HN TYR 77 9.25 Upper QQD LEU 7 - QB TYR 77 9.25 Upper QQD LEU 7 - QD TYR 77 9.25 Upper QQD LEU 7 - HN ARG+ 78 4.75 Upper QQD LEU 7 - HA ARG+ 78 4.75 Upper HN ILE 9 - QB LYS+ 20 6.50 Upper QG1 ILE 9 - HN MET 18 7.50 Upper QG1 ILE 9 - HN LYS+ 20 6.50 Upper QG1 ILE 9 - QB LYS+ 20 6.50 Upper QG1 ILE 9 - QG LYS+ 20 6.50 Upper QD1 ILE 9 - QB LYS+ 20 6.50 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 14.00 Upper QB ASN 12 - QQG VAL 82 14.00 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 14.00 Upper QD2 ASN 12 - QQG VAL 82 14.00 Upper HD21 ASN 12 - QG2 VAL 82 14.00 Upper HD22 ASN 12 - QG2 VAL 82 14.00 Upper QD2 ASN 12 - QB ASP- 83 8.25 Upper QD2 ASN 12 - QD2 ASN 88 7.00 Upper HD21 ASN 12 - HD21 ASN 88 7.00 Upper HD22 ASN 12 - HD21 ASN 88 7.00 Upper HN ALA 13 - QQG VAL 82 6.75 Upper HA ALA 13 - QD2 ASN 88 6.00 Upper QB ALA 13 - QD2 ASN 88 6.00 Upper QB TYR 22 - QQD LEU 68 0.00 Upper QD TYR 22 - QQD LEU 31 1.00 Upper QE TYR 22 - QQD LEU 31 1.00 Upper QE TYR 22 - QE LYS+ 34 7.50 Upper QE TYR 22 - QQD LEU 35 4.00 Upper HN ALA 24 - QB LEU 68 14.50 Upper HN ALA 24 - QQD LEU 68 14.50 Upper HA ALA 24 - QB LEU 68 14.50 Upper HA ALA 24 - QQD LEU 68 14.50 Upper HA ALA 24 - QB LYS+ 69 10.75 Upper QB ALA 24 - QB LYS+ 69 10.75 Upper HN GLY 25 - QB SER 67 17.50 Upper HN GLY 25 - QB LEU 68 20.75 Upper HN GLY 25 - QQD LEU 68 20.75 Upper QA GLY 25 - HA SER 67 17.50 Upper QA GLY 25 - QB SER 67 17.50 Upper QA GLY 25 - HN LEU 68 20.75 Upper QA GLY 25 - HN LYS+ 69 10.25 Upper HN MET 26 - QB SER 67 13.50 Upper HN MET 26 - QB LEU 68 18.50 Upper HN MET 26 - QQD LEU 68 18.50 Upper QB MET 26 - HG LEU 68 18.50 Upper QB MET 26 - QQD LEU 68 18.50 Upper HB2 MET 26 - QD2 LEU 68 18.50 Upper QG MET 26 - HN LEU 31 4.00 Upper QG MET 26 - QB LEU 31 4.00 Upper QG MET 26 - QQD LEU 68 18.50 Upper HG3 MET 26 - QD1 LEU 68 18.50 Upper HG3 MET 26 - QD2 LEU 68 18.50 Upper HN SER 27 - QQD LEU 68 7.25 Upper QB SER 27 - QA GLY 64 11.50 Upper HB3 SER 27 - HA1 GLY 64 11.50 Upper HB3 SER 27 - HA2 GLY 64 11.50 Upper HN LEU 28 - QA GLY 64 24.50 Upper QB LEU 28 - QA GLY 64 24.50 Upper QB LEU 28 - HN LYS+ 66 4.50 Upper HG LEU 28 - QA GLY 64 24.50 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 24.50 Upper QQD LEU 28 - QA GLY 64 24.50 Upper QQD LEU 28 - HN ALA 65 16.75 Upper QQD LEU 28 - HN LYS+ 66 4.50 Upper QQD LEU 28 - QQD LEU 71 0.00 Upper HN ASN 29 - QA GLY 64 22.50 Upper HA ASN 29 - QA GLY 64 22.50 Upper QD2 ASN 29 - HN GLY 64 22.50 Upper QD2 ASN 29 - QA GLY 64 22.50 Upper QD2 ASN 29 - HA ALA 65 17.75 Upper QD2 ASN 29 - QB ALA 65 17.75 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 HN LEU 35 - QQG VAL 39 9.50 Upper HN LEU 35 - QQG VAL 43 4.75 Upper HA LEU 35 - QQG VAL 39 9.50 Upper QB LEU 35 - HN VAL 39 9.50 Upper QB LEU 35 - QQG VAL 39 9.50 Upper QQD LEU 35 - HN VAL 39 9.50 Upper HN GLU- 36 - QQG VAL 43 9.00 Upper QB GLU- 36 - HN THR 41 11.00 Upper QB GLU- 36 - QG2 THR 41 11.00 Upper QB GLU- 36 - HA THR 42 11.75 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 9.00 Upper QG GLU- 36 - HN THR 41 11.00 Upper QG GLU- 36 - QG2 THR 41 11.00 Upper QG GLU- 36 - HN THR 42 11.75 Upper QG GLU- 36 - HA THR 42 11.75 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 5.00 Upper QQG VAL 39 - HA VAL 82 5.00 Upper QQG VAL 39 - HB VAL 82 5.00 Upper QQG VAL 39 - HN ASP- 83 6.50 Upper QQG VAL 39 - QB ASP- 83 6.50 Upper QG1 VAL 39 - HB2 ASP- 83 6.50 Upper QG1 VAL 39 - HB3 ASP- 83 6.50 Upper QQG VAL 39 - QD2 ASN 88 0.00 Upper QG2 THR 41 - QB SER 45 6.25 Upper QG2 THR 41 - QB MET 46 6.75 Upper QG2 THR 41 - QG MET 46 6.75 Upper QG2 THR 41 - QB ASP- 83 3.50 Upper HA SER 45 - QQG VAL 84 21.50 Upper QB SER 45 - HN VAL 84 21.50 Upper QB SER 45 - QQG VAL 84 21.50 Upper HB2 SER 45 - QG2 VAL 84 21.50 Upper QB SER 45 - HN THR 85 15.50 Upper QB SER 45 - QG2 THR 85 15.50 Upper HN MET 46 - QQG VAL 84 26.00 Upper HA MET 46 - QQG VAL 84 26.00 Upper QB MET 46 - HN VAL 84 26.00 Upper QB MET 46 - QQG VAL 84 26.00 Upper HB2 MET 46 - QG1 VAL 84 26.00 Upper HB3 MET 46 - QG1 VAL 84 26.00 Upper QG MET 46 - HN VAL 82 11.00 Upper QG MET 46 - QQG VAL 82 11.00 Upper QG MET 46 - HN VAL 84 26.00 Upper QG MET 46 - QQG VAL 84 26.00 Upper HN ARG+ 47 - QQG VAL 82 17.75 Upper HN ARG+ 47 - QQG VAL 84 18.50 Upper QB ARG+ 47 - HN VAL 82 17.75 Upper QB ARG+ 47 - QQG VAL 82 17.75 Upper HB2 ARG+ 47 - QG2 VAL 82 17.75 Upper HB3 ARG+ 47 - QG2 VAL 82 17.75 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 17.75 Upper HD2 ARG+ 47 - QG2 VAL 82 17.75 Upper HD3 ARG+ 47 - QG2 VAL 82 17.75 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 20.25 Upper HA GLN 49 - QQD LEU 57 12.50 Upper QB GLN 49 - HN HIS 80 20.25 Upper QB GLN 49 - QB HIS 80 20.25 Upper QB GLN 49 - HD2 HIS 80 20.25 Upper QG GLN 49 - QQD LEU 57 12.50 Upper HG2 GLN 49 - QD1 LEU 57 12.50 Upper HG3 GLN 49 - QD1 LEU 57 12.50 Upper QE2 GLN 49 - QQD LEU 57 12.50 Upper QE2 GLN 49 - QG GLU- 60 6.00 Upper HN LEU 50 - QQD LEU 57 20.25 Upper HN LEU 50 - QB LYS+ 58 18.25 Upper HN LEU 50 - QQD LEU 61 4.75 Upper QB LEU 50 - QB LYS+ 58 18.25 Upper HB2 LEU 50 - HB2 LYS+ 58 18.25 Upper HB3 LEU 50 - HB2 LYS+ 58 18.25 Upper QB LEU 50 - QQD LEU 61 4.75 Upper QB LEU 50 - QD TYR 77 10.75 Upper HG LEU 50 - QQG VAL 73 3.50 Upper QQD LEU 50 - QB LYS+ 58 18.25 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 22.00 Upper HA PHE 51 - QQD LEU 57 26.00 Upper HA PHE 51 - QG LYS+ 58 22.00 Upper QB PHE 51 - HN ASP- 55 4.50 Upper QB PHE 51 - HA ASP- 55 4.50 Upper QB PHE 51 - HN GLN 56 14.25 Upper QB PHE 51 - QD TYR 77 12.50 Upper QB PHE 51 - HN ARG+ 78 14.75 Upper QB PHE 51 - QB ARG+ 78 14.75 Upper QD PHE 51 - QB LEU 57 26.00 Upper QD PHE 51 - QB LYS+ 58 22.00 Upper QD PHE 51 - QB HIS 80 8.00 Upper QE PHE 51 - QQD LEU 57 26.00 Upper QE PHE 51 - QB HIS 80 8.00 Upper HN ASP- 52 - QB GLN 56 10.25 Upper HN ASP- 52 - QG GLN 56 10.25 Upper HN ASP- 52 - QQD LEU 57 16.00 Upper HN ASP- 52 - QG LYS+ 58 13.50 Upper QB ASP- 52 - QG LYS+ 58 13.50 Upper QB ASP- 52 - QD TYR 77 8.25 Upper QB ASP- 52 - HN ARG+ 78 8.25 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, 2003 upper limits, 2003 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 490 558 347 608 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 53 s, f = 50.5330. Structure annealed in 54 s, f = 324.041. Structure annealed in 54 s, f = 64.6991. Structure annealed in 52 s, f = 48.3598. Structure annealed in 52 s, f = 79.4760. Structure annealed in 55 s, f = 46.3660. Structure annealed in 54 s, f = 49.8272. Structure annealed in 54 s, f = 54.4504. Structure annealed in 52 s, f = 51.1864. Structure annealed in 54 s, f = 54.2689. Structure annealed in 53 s, f = 63.9336. Structure annealed in 53 s, f = 50.8243. Structure annealed in 52 s, f = 49.6901. Structure annealed in 53 s, f = 49.0851. Structure annealed in 53 s, f = 46.5968. Structure annealed in 53 s, f = 47.5816. Structure annealed in 52 s, f = 53.5910. Structure annealed in 52 s, f = 50.7352. Structure annealed in 53 s, f = 57.5683. Structure annealed in 53 s, f = 47.2190. Structure annealed in 52 s, f = 48.6935. Structure annealed in 52 s, f = 57.7512. Structure annealed in 53 s, f = 51.5742. Structure annealed in 52 s, f = 50.7497. Structure annealed in 54 s, f = 55.4582. Structure annealed in 54 s, f = 59.9569. Structure annealed in 54 s, f = 68.3520. Structure annealed in 53 s, f = 50.5836. Structure annealed in 52 s, f = 47.9477. Structure annealed in 53 s, f = 48.4528. Structure annealed in 56 s, f = 49.3259. Structure annealed in 52 s, f = 48.1889. Structure annealed in 52 s, f = 47.3200. Structure annealed in 53 s, f = 51.0147. Structure annealed in 54 s, f = 53.9165. Structure annealed in 52 s, f = 64.0629. Structure annealed in 52 s, f = 52.0232. Structure annealed in 53 s, f = 62.6376. Structure annealed in 53 s, f = 52.4556. Structure annealed in 53 s, f = 55.6988. Structure annealed in 52 s, f = 54.9655. Structure annealed in 52 s, f = 50.5671. Structure annealed in 53 s, f = 54.6393. Structure annealed in 53 s, f = 48.3063. Structure annealed in 53 s, f = 49.1005. Structure annealed in 53 s, f = 52.4074. Structure annealed in 55 s, f = 65.4595. Structure annealed in 51 s, f = 50.6474. Structure annealed in 53 s, f = 48.1961. Structure annealed in 52 s, f = 58.4606. Structure annealed in 52 s, f = 77.0575. Structure annealed in 52 s, f = 49.3854. Structure annealed in 52 s, f = 53.1685. Structure annealed in 53 s, f = 49.6102. Structure annealed in 53 s, f = 60.8104. Structure annealed in 53 s, f = 48.6846. Structure annealed in 50 s, f = 47.3720. Structure annealed in 52 s, f = 49.1979. Structure annealed in 52 s, f = 51.8020. Structure annealed in 51 s, f = 55.3355. Structure annealed in 52 s, f = 47.4155. Structure annealed in 54 s, f = 50.3870. Structure annealed in 54 s, f = 56.2611. Structure annealed in 52 s, f = 55.2543. Structure annealed in 53 s, f = 52.4450. Structure annealed in 54 s, f = 52.5991. Structure annealed in 55 s, f = 50.2781. Structure annealed in 54 s, f = 50.3750. Structure annealed in 52 s, f = 52.0748. Structure annealed in 54 s, f = 50.0407. Structure annealed in 53 s, f = 66.2334. Structure annealed in 51 s, f = 48.8089. Structure annealed in 53 s, f = 64.8335. Structure annealed in 52 s, f = 48.9924. Structure annealed in 51 s, f = 52.3054. Structure annealed in 54 s, f = 50.8110. Structure annealed in 52 s, f = 56.1406. Structure annealed in 51 s, f = 52.0293. Structure annealed in 52 s, f = 52.9945. Structure annealed in 54 s, f = 386.362. Structure annealed in 53 s, f = 50.0364. Structure annealed in 52 s, f = 50.2440. Structure annealed in 52 s, f = 52.6928. Structure annealed in 53 s, f = 49.2210. Structure annealed in 52 s, f = 48.5113. Structure annealed in 51 s, f = 53.1228. Structure annealed in 53 s, f = 46.0451. Structure annealed in 52 s, f = 51.5192. Structure annealed in 53 s, f = 57.9372. Structure annealed in 52 s, f = 46.7086. Structure annealed in 53 s, f = 52.4461. Structure annealed in 52 s, f = 49.2158. Structure annealed in 52 s, f = 61.4074. Structure annealed in 52 s, f = 54.8238. Structure annealed in 53 s, f = 48.4153. Structure annealed in 53 s, f = 54.3852. Structure annealed in 52 s, f = 53.4299. Structure annealed in 54 s, f = 49.6681. Structure annealed in 53 s, f = 48.6482. Structure annealed in 53 s, f = 76.2477. 100 structures finished in 1334 s (13 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 46.05 172 91.1 1.30 7 12.8 0.30 11 158.6 8.42 2 46.37 172 90.8 1.27 6 12.2 0.35 9 149.2 9.79 3 46.60 173 94.1 1.24 8 13.0 0.28 13 195.3 9.25 4 46.71 170 91.8 1.30 6 14.1 0.33 10 182.7 10.65 5 47.22 169 91.3 1.30 9 14.1 0.56 9 146.1 8.37 6 47.32 177 93.2 1.28 12 14.5 0.33 12 185.4 9.70 7 47.37 167 90.8 1.31 7 14.3 0.32 10 156.6 10.01 8 47.42 175 93.4 1.30 10 14.7 0.28 9 158.6 8.95 9 47.58 173 92.4 1.30 9 13.5 0.34 7 155.7 8.82 10 47.95 180 95.0 1.31 9 13.8 0.30 16 196.6 9.59 11 48.19 177 94.4 1.30 8 13.4 0.32 13 174.8 9.48 12 48.20 176 95.1 1.29 7 14.4 0.31 14 175.3 9.89 13 48.31 178 94.7 1.30 10 14.3 0.32 12 171.0 9.30 14 48.36 168 93.8 1.30 10 14.3 0.54 13 179.3 9.83 15 48.42 173 93.6 1.29 6 14.1 0.32 8 143.0 9.16 16 48.45 177 95.3 1.30 9 13.8 0.31 12 175.8 9.91 17 48.51 179 95.1 1.29 6 12.5 0.31 12 170.3 9.34 18 48.65 182 94.3 1.31 8 14.7 0.32 13 184.4 9.80 19 48.68 179 95.1 1.29 12 14.9 0.29 9 157.5 8.78 20 48.69 175 93.8 1.30 9 13.8 0.32 10 160.8 8.14 Ave 47.75 175 93.4 1.29 8 13.9 0.34 11 168.9 9.36 +/- 0.81 4 1.5 0.02 2 0.7 0.07 2 15.4 0.62 Min 46.05 167 90.8 1.24 6 12.2 0.28 7 143.0 8.14 Max 48.69 182 95.3 1.31 12 14.9 0.56 16 196.6 10.65 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 75 23 8 0 2 77 23 6 0 3 78 19 9 0 4 74 23 8 1 (ASP- 90) 5 78 20 8 0 6 71 28 7 0 7 78 19 9 0 8 78 19 9 0 9 77 23 6 0 10 80 19 7 0 11 77 18 11 0 12 74 22 10 0 13 76 23 7 0 14 77 22 7 0 15 80 18 8 0 16 81 15 9 1 (TYR 100) 17 78 22 6 0 18 70 27 8 1 (ASP- 105) 19 79 21 6 0 20 76 19 11 0 all 72% 20% 8% 0% Postscript file "ramachandran.ps" written. cyana>