23-Jan-2004 10:17:16 LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University ___________________________________________________________________ CYANA 1.0.6 (gnu-lam) Copyright (c) 2002 Peter Guntert Contains CANDID, copyright (c) 2002 Peter Guntert, Torsten Herrmann All rights reserved. ___________________________________________________________________ cyana> cyana> cyana> - celeg: read lib /s/src/cyana-1.0.6/lib/cyana.lib Library file "/s/src/cyana-1.0.6/lib/cyana.lib" read, 50 residue types. - celeg: read seq ./celeg.seq Sequence file "./celeg.seq" read, 120 residues. - celeg: peakcheck peaks=c13no,n15no,c13noar prot=celeg ------------------------------------------------------------ Peak list : c13no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 1203 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Assignment of peak 2793 not found in chemical shift list. *** WARNING: Assignment of peak 2794 not found in chemical shift list. *** WARNING: Assignment of peak 2795 not found in chemical shift list. *** WARNING: Assignment of peak 2796 not found in chemical shift list. Peak list "c13no.peaks" read, 2604 peaks, 2392 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 N GLY 25 131.974 99.100 120.100 CG LYS+ 32 26.711 20.900 26.440 HA ASP- 52 2.993 3.090 6.160 QD1 LEU 71 1.756 -1.030 1.310 QB MET 102 2.632 1.200 2.570 5 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.013 0.413 14 HB3 TYR 22 2.265 2.261 0.043 13 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 17 CA GLN 49 54.452 54.486 28.762 4 HB2 ASP- 52 2.694 2.693 0.284 9 HB3 LYS+ 58 1.447 1.445 0.069 12 7 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 295 3 41.410 CG2 VAL 38 308 1 -0.101 QG2 THR 10 308 2 -0.172 QG2 THR 10 362 3 41.086 CG2 VAL 38 465 1 -0.413 QG2 THR 10 465 2 -0.277 QG2 THR 10 466 1 0.330 QG2 THR 10 466 2 -0.277 QG2 THR 10 675 3 -28.762 CA GLN 49 1814 1 -0.033 QG1 VAL 43 2137 1 0.284 HB2 ASP- 52 2251 1 0.282 HB2 ASP- 52 2674 1 -0.069 HB3 LYS+ 58 2675 1 -0.067 HB3 LYS+ 58 2789 1 -0.043 HB3 TYR 22 2824 1 -0.043 QG1 VAL 43 16 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 1203 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 600 not found in chemical shift list. Peak list "n15no.peaks" read, 1705 peaks, 1367 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 23 1 -0.348 QG2 THR 10 193 1 -0.032 HG2 GLU- 19 648 1 -0.291 QG2 THR 10 927 1 -0.127 QG2 THR 10 1037 1 -0.041 QG1 VAL 82 1244 1 -0.049 QG2 THR 10 1269 1 0.180 QG2 THR 10 1272 1 -0.143 QG2 THR 10 1306 1 0.301 HB2 ASP- 52 1345 1 0.140 HB3 LYS+ 58 1347 1 -0.126 HB3 LYS+ 58 1371 1 0.150 HB3 LYS+ 58 1794 1 -0.053 HB3 LYS+ 58 1813 1 -0.079 HB3 LYS+ 58 1882 1 0.417 QG2 THR 10 1883 1 0.256 QG2 THR 10 1951 1 0.137 HB3 LYS+ 58 1952 1 -0.069 HB3 LYS+ 58 18 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13noar Proton list: celeg - peakcheck: read prot celeg unknown=warn Chemical shift list "celeg.prot" read, 1203 chemical shifts. - peakcheck: read peaks c13noar Peak list "c13noar.peaks" read, 221 peaks, 188 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.066 0.050 1 HD3 PRO 23 3.921 3.951 0.030 1 HA PHE 51 5.140 5.168 0.031 2 HB2 ASP- 52 2.694 3.012 0.318 1 HB3 LYS+ 58 1.447 1.291 0.156 1 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 123 1 0.030 HD3 PRO 23 150 1 0.031 HA PHE 51 169 1 -0.156 HB3 LYS+ 58 176 1 0.318 HB2 ASP- 52 206 1 0.050 QG2 THR 10 5 deviations larger than tolerance. - celeg: read prot ./celeg.prot Chemical shift list "./celeg.prot" read, 1203 chemical shifts. - celeg: read peaks ./c13no.peaks assigned integrated *** WARNING: Assignment of peak 2793 not found in chemical shift list. *** WARNING: Assignment of peak 2794 not found in chemical shift list. *** WARNING: Assignment of peak 2795 not found in chemical shift list. *** WARNING: Assignment of peak 2796 not found in chemical shift list. Peak list "./c13no.peaks" read, 2392 peaks, 2392 assignments. - celeg: peaks set volume=abs(volume) Volume of 2392 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 1.013 0.413 14 HB3 TYR 22 2.265 2.261 0.043 12 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 17 CA GLN 49 54.452 54.486 28.762 4 HB2 ASP- 52 2.694 2.693 0.284 9 HB3 LYS+ 58 1.447 1.445 0.069 12 7 shifts with spread larger than tolerance. - celeg: caliba bb=3.5E+06 dmax=5.5 Calibration class: backbone 757 of 2392 peaks, 757 of 2392 assignments selected. Calibration function: 3.50E+06 * 1/d**6 651 upper limits added, 11 at lower, 1 at upper limit, average 3.31 A. Calibration class: side-chain 952 of 2392 peaks, 952 of 2392 assignments selected. 952 of 2392 peaks, 952 of 2392 assignments selected. Calibration function: 6.08E+05 * 1/d**4 741 upper limits added, 66 at lower, 101 at upper limit, average 4.38 A. Calibration class: methyl 683 of 2392 peaks, 683 of 2392 assignments selected. Calibration function: 2.03E+05 * 1/d**4 627 upper limits added, 38 at lower, 14 at upper limit, average 4.74 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2019 upper limits, 2019 assignments. - celeg: distance delete 2019 distance constraints deleted. - celeg: read peaks ./n15no.peaks assigned integrated *** WARNING: Assignment of peak 600 not found in chemical shift list. Peak list "./n15no.peaks" read, 1367 peaks, 1367 assignments. - celeg: peaks set volume=abs(volume) Volume of 1367 peaks set. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 shifts with spread larger than tolerance. - celeg: caliba bb=1.2E+07 dmax=5.5 Calibration class: backbone 847 of 1367 peaks, 847 of 1367 assignments selected. Calibration function: 1.20E+07 * 1/d**6 732 upper limits added, 0 at lower, 4 at upper limit, average 3.79 A. Calibration class: side-chain 333 of 1367 peaks, 333 of 1367 assignments selected. 333 of 1367 peaks, 333 of 1367 assignments selected. Calibration function: 2.08E+06 * 1/d**4 321 upper limits added, 5 at lower, 196 at upper limit, average 5.56 A. Calibration class: methyl 187 of 1367 peaks, 187 of 1367 assignments selected. Calibration function: 6.94E+05 * 1/d**4 187 upper limits added, 0 at lower, 70 at upper limit, average 5.84 A. - celeg: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 1240 upper limits, 1240 assignments. - celeg: distance delete 1240 distance constraints deleted. - celeg: atom shift check Atom Residue Shift Median Deviation Peaks QG2 THR 10 1.016 0.967 0.417 9 HG2 GLU- 19 2.273 2.250 0.032 2 HB2 ASP- 52 2.694 2.852 0.301 2 HB3 LYS+ 58 1.447 1.429 0.150 9 QG1 VAL 82 0.696 0.682 0.041 10 5 shifts with spread larger than tolerance. - celeg: read peaks ./c13noar.peaks assigned integrated Peak list "./c13noar.peaks" read, 188 peaks, 188 assignments. - celeg: peaks set volume=abs(volume) Volume of 188 peaks set. - celeg: caliba bb=6.0E+06 dmax=6.0 Calibration class: backbone 1 of 188 peaks, 1 of 188 assignments selected. Calibration function: 6.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 167 of 188 peaks, 167 of 188 assignments selected. 167 of 188 peaks, 167 of 188 assignments selected. Calibration function: 1.04E+06 * 1/d**4 146 upper limits added, 1 at lower, 45 at upper limit, average 7.27 A. Calibration class: methyl 20 of 188 peaks, 20 of 188 assignments selected. Calibration function: 3.47E+05 * 1/d**4 20 upper limits added, 0 at lower, 6 at upper limit, average 7.77 A. - celeg: write upl c13no_ar_cal.upl Distance constraint file "c13no_ar_cal.upl" written, 166 upper limits, 166 assignments. - celeg: distance delete 166 distance constraints deleted. - celeg: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 2019 upper limits, 2019 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1240 upper limits, 1240 assignments. - celeg: read upl c13no_ar_cal.upl append Distance constraint file "c13no_ar_cal.upl" read, 166 upper limits, 166 assignments. - celeg: distance modify Number of modified constraints: 1938 - celeg: distance check Distance constraint Score Upper HA PHE 51 - HA LEU 57 25.75 Upper HA VAL 4 - HA PRO 23 18.75 Upper HA LEU 7 - HN GLY 76 10.50 Upper HA THR 11 - HN ALA 81 12.00 Upper HA ASP- 6 - HA LYS+ 21 15.25 Upper HN TYR 5 - HA ALA 24 13.00 Upper HA GLU- 36 - HN THR 41 8.00 Upper HA GLU- 36 - HN GLY 40 7.00 Upper HA PHE 51 - HN LYS+ 58 22.50 Upper HN ASN 29 - HA1 GLY 64 22.00 Upper HN ASN 29 - HA2 GLY 64 22.00 Upper HA TYR 5 - HA ASP- 75 15.25 Upper HN THR 10 - HA HIS 80 7.00 Upper HA ILE 48 - HA ALA 81 14.00 Upper HN ARG+ 47 - HA ALA 81 10.75 Upper HA ASP- 52 - HA TYR 77 12.25 Upper HB3 LEU 68 - HB VAL 73 7.75 Upper HB2 LEU 68 - HB VAL 73 7.75 Upper HG LEU 68 - HB VAL 73 7.75 Upper QD TYR 5 - HB2 LEU 68 11.00 Upper QE TYR 5 - HB3 LEU 68 11.00 Upper QD TYR 5 - HB3 LEU 68 11.00 Upper HA ALA 24 - HB2 LEU 68 14.00 Upper HA2 GLY 25 - HB2 SER 67 15.50 Upper HA2 GLY 25 - HB3 SER 67 15.50 Upper HA1 GLY 25 - HB3 SER 67 15.50 Upper HB VAL 4 - QG LYS+ 21 15.50 Upper HB VAL 4 - QD LYS+ 21 15.50 Upper HB ILE 9 - QG MET 18 8.00 Upper HB ILE 9 - HN MET 18 8.00 Upper HG12 ILE 9 - QE TYR 22 3.00 Upper HG13 ILE 9 - QE TYR 22 3.00 Upper HN ILE 9 - QB MET 18 8.00 Upper HA ASP- 6 - HB2 LYS+ 21 15.25 Upper HA ASP- 6 - HB3 LYS+ 21 15.25 Upper HA ASP- 6 - QG LYS+ 21 15.25 Upper HA ASP- 6 - QD LYS+ 21 15.25 Upper HN LEU 7 - QG LYS+ 21 16.75 Upper HA ALA 24 - HG LEU 68 14.00 Upper HA ALA 24 - HB3 LEU 68 14.00 Upper HA1 GLY 25 - HB2 SER 67 15.50 Upper QD TYR 5 - HA ALA 24 13.00 Upper HG2 MET 26 - HN LEU 31 3.75 Upper HG3 MET 26 - HN LEU 31 3.75 Upper HB3 LEU 28 - HA2 GLY 64 24.25 Upper QB ASN 29 - HA1 GLY 64 22.00 Upper QE TYR 22 - HG3 LYS+ 34 9.50 Upper QE TYR 22 - HG2 LYS+ 34 9.50 Upper QE TYR 22 - HB2 LYS+ 34 9.50 Upper QE TYR 22 - HD2 LYS+ 34 9.50 Upper HG2 GLU- 36 - HA THR 42 14.25 Upper HG3 GLU- 36 - HA THR 42 14.25 Upper HB2 SER 45 - HN THR 85 15.00 Upper HB3 SER 45 - HN THR 85 15.00 Upper HG2 MET 46 - HN VAL 82 10.00 Upper HE2 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB2 MET 46 5.00 Upper HB ILE 48 - HN LEU 61 7.25 Upper HB2 GLN 49 - HB2 HIS 80 18.50 Upper HB3 GLN 49 - HB2 HIS 80 18.50 Upper HB2 GLN 49 - HD2 HIS 80 18.50 Upper HB3 GLN 49 - HD2 HIS 80 18.50 Upper HG LEU 50 - QD TYR 77 9.75 Upper HG LEU 50 - HN ARG+ 78 11.50 Upper HG LEU 50 - HA TYR 77 9.75 Upper HB3 PHE 51 - QB ARG+ 78 16.25 Upper HA PHE 51 - QE TYR 77 14.00 Upper HB2 PHE 51 - HN ARG+ 78 16.25 Upper QE PHE 51 - HB3 LEU 57 25.75 Upper HE3 LYS+ 58 - QE TYR 77 5.00 Upper HE2 LYS+ 58 - QE TYR 77 5.00 Upper QD LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - QD LYS+ 58 13.75 Upper HA PHE 51 - HG3 LYS+ 58 22.50 Upper HG3 LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - HG3 LYS+ 58 13.75 Upper HA PHE 51 - HG2 LYS+ 58 22.50 Upper HG2 LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - HG2 LYS+ 58 13.75 Upper HN ILE 48 - HG3 GLU- 60 6.50 Upper QB ASN 29 - HA2 GLY 64 22.00 Upper HB2 LEU 28 - HA2 GLY 64 24.25 Upper HB2 LEU 28 - HA1 GLY 64 24.25 Upper HB3 LEU 28 - HA1 GLY 64 24.25 Upper HB2 SER 27 - HA2 GLY 64 11.50 Upper HB2 SER 27 - HA1 GLY 64 11.50 Upper HA ALA 65 - QB SER 95 2.50 Upper HD21 ASN 29 - HA ALA 65 16.75 Upper HB2 PHE 51 - QB ARG+ 78 16.25 Upper HN LYS+ 66 - HG LEU 71 11.25 Upper HA SER 67 - HG LEU 71 14.50 Upper HG LEU 50 - HA VAL 73 3.50 Upper HA VAL 73 - QD TYR 77 7.25 Upper QE TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HA ARG+ 74 10.75 Upper QD TYR 5 - HB2 ASP- 75 15.25 Upper HN ASP- 6 - HB2 ASP- 75 14.00 Upper QD TYR 5 - HB3 ASP- 75 15.25 Upper HN ASP- 6 - HB3 ASP- 75 14.00 Upper QD TYR 5 - HA ASP- 75 15.25 Upper HB3 ASP- 6 - HA1 GLY 76 16.50 Upper HB3 ASP- 6 - HA2 GLY 76 16.50 Upper HG LEU 50 - QB TYR 77 9.75 Upper HN GLN 49 - HB2 HIS 80 18.50 Upper HB2 GLN 49 - HB3 HIS 80 18.50 Upper HB3 GLN 49 - HB3 HIS 80 18.50 Upper HB2 LEU 50 - HB3 LYS+ 58 18.50 Upper HB3 LEU 50 - HB3 LYS+ 58 18.50 Upper HA ASP- 52 - QD TYR 77 12.25 Upper HA ASP- 52 - QE TYR 77 12.25 Upper HB3 ASP- 52 - QE TYR 77 12.25 Upper HB2 ASP- 52 - QE TYR 77 12.25 Upper HG LEU 50 - HA ILE 79 13.75 Upper HG3 GLU- 3 - QB ALA 24 12.00 Upper QB GLU- 3 - QB ALA 24 12.00 Upper QG2 VAL 4 - HA PRO 23 18.75 Upper QG1 VAL 4 - HA PRO 23 18.75 Upper QG1 VAL 4 - QD LYS+ 21 15.50 Upper QG2 VAL 4 - QD LYS+ 21 15.50 Upper QD1 ILE 9 - QE TYR 22 3.00 Upper QD1 ILE 9 - QD TYR 22 3.00 Upper QD1 ILE 9 - HN ILE 79 3.00 Upper QD1 ILE 9 - HN LYS+ 20 7.00 Upper QG2 THR 11 - HA VAL 39 4.50 Upper QG2 THR 11 - HA HIS 80 9.00 Upper QG2 THR 11 - HN ALA 81 12.00 Upper HB2 ASN 12 - QG1 VAL 82 18.00 Upper HB3 ASN 12 - QG1 VAL 82 18.00 Upper QG2 ILE 9 - QG MET 18 8.00 Upper QG2 ILE 9 - QB MET 18 8.00 Upper QG1 VAL 4 - HB2 LYS+ 21 15.50 Upper QG1 VAL 4 - HB3 LYS+ 21 15.50 Upper QD1 LEU 7 - HB3 TYR 22 16.75 Upper QG1 VAL 4 - HG3 PRO 23 18.75 Upper QG1 VAL 4 - HG2 PRO 23 18.75 Upper QB ALA 24 - HB3 LYS+ 69 10.75 Upper QB ALA 24 - HB2 LYS+ 69 10.75 Upper HG2 GLU- 3 - QB ALA 24 12.00 Upper HA GLU- 3 - QB ALA 24 12.00 Upper HA VAL 4 - QB ALA 24 17.00 Upper QE TYR 5 - QB ALA 24 13.00 Upper QD TYR 5 - QB ALA 24 13.00 Upper HN TYR 5 - QB ALA 24 13.00 Upper HG2 MET 26 - QD1 LEU 68 18.00 Upper HG2 MET 26 - QD2 LEU 68 18.00 Upper HB2 MET 26 - QD1 LEU 68 18.00 Upper HB3 MET 26 - QD1 LEU 68 18.00 Upper HB3 MET 26 - QD2 LEU 68 18.00 Upper QD1 LEU 28 - HA2 GLY 64 24.25 Upper QD2 LEU 28 - HB2 LEU 61 7.00 Upper HB2 GLU- 36 - QG1 VAL 43 17.00 Upper HA GLU- 36 - QG2 THR 41 8.00 Upper HB3 GLU- 36 - QG1 VAL 43 17.00 Upper HG3 GLU- 36 - QG2 VAL 43 17.00 Upper HG2 GLU- 36 - QG1 VAL 43 17.00 Upper QG2 THR 41 - HA ASP- 83 3.50 Upper QG2 THR 41 - HB2 ASP- 83 3.50 Upper QG2 THR 41 - HB3 ASP- 83 3.50 Upper HB2 SER 45 - QG2 THR 85 15.00 Upper HB2 SER 45 - QG1 VAL 84 20.50 Upper HB3 SER 45 - QG2 THR 85 15.00 Upper HA SER 45 - QG1 VAL 84 20.50 Upper QG2 THR 41 - HB3 MET 46 6.25 Upper HB3 MET 46 - QG2 VAL 84 25.50 Upper QG2 THR 41 - HB2 MET 46 6.25 Upper HB2 MET 46 - QG2 VAL 84 25.50 Upper QG2 THR 41 - HA MET 46 6.25 Upper HD3 ARG+ 47 - QG1 VAL 82 17.25 Upper HD3 ARG+ 47 - QG2 VAL 84 18.50 Upper HD2 ARG+ 47 - QG2 VAL 84 18.50 Upper HD2 ARG+ 47 - QG1 VAL 82 17.25 Upper HB3 ARG+ 47 - QG2 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 82 17.25 Upper HB2 ARG+ 47 - QG2 VAL 84 18.50 Upper HB2 ARG+ 47 - QG1 VAL 82 17.25 Upper QD1 ILE 48 - QB ALA 81 14.00 Upper HE3 LYS+ 32 - QD1 ILE 48 4.00 Upper HE2 LYS+ 32 - QD1 ILE 48 4.00 Upper HA LYS+ 32 - QD1 ILE 48 4.00 Upper QG2 ILE 48 - HG LEU 61 7.25 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 7.25 Upper QG2 ILE 48 - HN HIS 80 10.75 Upper HG LEU 50 - QD1 ILE 79 13.75 Upper QE PHE 51 - QD1 LEU 57 25.75 Upper HG3 GLN 49 - QD2 LEU 57 12.50 Upper HG2 GLN 49 - QD2 LEU 57 12.50 Upper QD1 LEU 28 - HB2 LEU 61 7.00 Upper QD1 LEU 28 - HB3 LEU 61 7.00 Upper QD2 LEU 28 - HA2 GLY 64 24.25 Upper QD1 LEU 28 - HA1 GLY 64 24.25 Upper QB ALA 65 - QB SER 95 2.50 Upper HD21 ASN 29 - QB ALA 65 16.75 Upper HB3 ASP- 63 - QD2 LEU 71 5.00 Upper QD1 LEU 50 - HA1 GLY 72 5.00 Upper QD1 LEU 50 - HA2 GLY 72 5.00 Upper HA LEU 50 - QG2 ILE 79 13.75 Upper HA LEU 50 - QD1 ILE 79 13.75 Upper QD1 ILE 48 - HA ALA 81 14.00 Upper HD22 ASN 12 - QG1 VAL 82 18.00 Upper HB3 SER 45 - QG1 VAL 84 20.50 Upper HB3 SER 45 - QG2 VAL 84 20.50 Upper HA SER 45 - QG2 VAL 84 20.50 Upper QB ALA 65 - HA SER 95 2.50 Upper QD2 LEU 28 - HA1 GLY 64 24.25 Upper QD1 LEU 7 - HB2 TYR 22 16.75 Upper HB2 ASP- 63 - QD2 LEU 71 5.00 Upper HG3 GLU- 36 - QG1 VAL 43 17.00 Upper HN THR 10 - HN ALA 81 6.25 Upper HA THR 10 - HN ALA 81 6.25 Upper HA LEU 50 - HN HIS 80 14.50 Upper HN GLN 49 - HN HIS 80 18.50 Upper HA ILE 9 - HN ILE 79 3.00 Upper HN ARG+ 47 - HA ASP- 83 17.50 Upper HN GLN 49 - HA ALA 81 12.00 Upper HA VAL 4 - HN ALA 24 17.00 Upper HN TYR 5 - HN ALA 24 13.00 Upper HA GLU- 3 - HN ALA 24 12.00 Upper HN ILE 48 - HN LEU 61 7.25 Upper HN LEU 7 - HA LYS+ 21 16.75 Upper HN LEU 7 - HN LYS+ 20 8.25 Upper HN LEU 7 - HA LYS+ 20 8.25 Upper HA GLU- 8 - HN LYS+ 20 7.00 Upper HN ILE 9 - HN LYS+ 20 7.00 Upper HN ASP- 6 - HA ASP- 75 14.00 Upper HN ASP- 6 - HN TYR 77 8.75 Upper HN TYR 5 - HN TYR 22 14.00 Upper HN TYR 5 - HA PRO 23 13.75 Upper HA MET 46 - HN VAL 84 25.50 Upper HN ARG+ 47 - HN VAL 84 18.50 Upper HA ASP- 6 - HN TYR 22 13.75 Upper HA LEU 7 - HN TYR 77 9.50 Upper HA THR 10 - HN MET 18 4.25 Upper HA LYS+ 69 - HN VAL 73 4.75 Upper HA LEU 68 - HN VAL 73 7.75 Upper HA ASP- 6 - HN LYS+ 21 15.25 Upper HN LEU 7 - HN LYS+ 21 16.75 Upper HA ASP- 52 - HN ARG+ 78 10.25 Upper HN THR 10 - HN ILE 79 3.25 Upper HN ASP- 52 - HA LEU 57 15.50 Upper HA ASP- 30 - HN LYS+ 34 5.00 Upper HN ARG+ 47 - HN VAL 82 17.25 Upper HA ALA 24 - HN LYS+ 69 10.75 Upper HN MET 26 - HN LEU 68 18.00 Upper HA ALA 24 - HN LEU 68 14.00 Upper HA LEU 28 - HN LYS+ 32 5.75 Upper HA PHE 51 - HN GLN 56 13.75 Upper HA TYR 5 - HN ASP- 75 15.25 Upper HN ASN 12 - HA VAL 82 18.00 Upper HN THR 11 - HA HIS 80 9.00 Upper HN GLY 53 - HA TYR 77 7.25 Upper HN ASP- 52 - HN LYS+ 58 13.75 Upper HN ILE 9 - HN MET 18 8.00 Upper HN LEU 28 - HN LYS+ 66 4.25 Upper HN GLU- 8 - HA ARG+ 78 3.25 Upper HN GLU- 8 - HN ILE 79 2.00 Upper HN LEU 7 - HN TYR 22 16.75 Upper HN VAL 4 - HN ALA 24 17.00 Upper HN THR 11 - HN ALA 81 12.00 Upper HN MET 46 - HN VAL 84 25.50 Upper HN SER 45 - HN VAL 84 20.50 Upper HN LEU 50 - HN GLY 59 7.00 Upper HN LEU 50 - HN LYS+ 58 18.50 Upper HN LEU 50 - HN LEU 61 2.75 Upper HA PHE 51 - HN LEU 57 25.75 Upper HA TYR 5 - HN GLY 76 11.50 Upper HA ASP- 6 - HN GLY 76 16.50 Upper HA ILE 48 - HN VAL 82 11.00 Upper HA SER 45 - HN VAL 84 20.50 Upper HA SER 45 - HN THR 85 15.00 Upper HA VAL 4 - HN TYR 22 17.00 Upper HA LEU 35 - HN VAL 39 8.25 Upper HN PHE 51 - HA LEU 57 25.75 Upper HA LEU 68 - HN GLY 72 10.75 Upper HN PHE 51 - HN ARG+ 78 16.25 Upper HN PHE 51 - HA ILE 79 12.25 Upper HA PHE 51 - HN GLY 59 7.50 Upper HN ILE 9 - HA GLU- 19 8.00 Upper HN GLY 25 - HB2 SER 67 15.50 Upper HN GLY 25 - HB3 SER 67 15.50 Upper QB GLU- 3 - HN GLY 25 5.00 Upper HB THR 11 - HN ALA 81 12.00 Upper QD PHE 51 - HN HIS 80 8.75 Upper HB2 GLN 49 - HN HIS 80 18.50 Upper QE PHE 51 - HN LEU 57 25.75 Upper QD PHE 51 - HN LEU 57 25.75 Upper HN GLN 49 - HD2 HIS 80 18.50 Upper QB GLU- 3 - HN ALA 24 12.00 Upper QE TYR 5 - HN ALA 24 13.00 Upper HN ILE 48 - HG2 GLU- 60 6.50 Upper HN ASP- 6 - QG LYS+ 21 15.25 Upper HN TYR 5 - QG LYS+ 21 13.50 Upper HB3 SER 45 - HN VAL 84 20.50 Upper HB2 SER 45 - HN VAL 84 20.50 Upper HB VAL 4 - HN TYR 22 17.00 Upper HB3 LEU 68 - HN VAL 73 7.75 Upper QE TYR 5 - HN VAL 73 7.00 Upper HB2 LEU 68 - HN VAL 73 7.75 Upper QD LYS+ 66 - HN LEU 71 11.25 Upper HB3 PHE 51 - HN ARG+ 78 16.25 Upper HN LYS+ 66 - QB SER 95 1.50 Upper HG3 MET 46 - HN VAL 82 10.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper QD TYR 5 - HN ASP- 75 15.25 Upper QE TYR 5 - HN ASP- 75 15.25 Upper HG2 GLU- 36 - HN VAL 43 17.00 Upper HG3 GLU- 36 - HN VAL 43 17.00 Upper HN ASN 12 - HE1 HIS 80 6.50 Upper HG3 GLU- 36 - HN THR 41 8.00 Upper HD21 ASN 29 - HA1 GLY 64 22.00 Upper HD21 ASN 29 - HA2 GLY 64 22.00 Upper HD22 ASN 29 - HA ALA 65 16.75 Upper HD22 ASN 29 - HA1 GLY 64 22.00 Upper HD22 ASN 29 - HA2 GLY 64 22.00 Upper HB3 ASP- 6 - HN GLY 76 16.50 Upper HB2 ASP- 6 - HN GLY 76 16.50 Upper HG LEU 7 - HN GLY 76 10.50 Upper QD TYR 5 - HN GLY 76 11.50 Upper HG LEU 28 - HN GLY 64 24.25 Upper HE21 GLN 49 - QB GLU- 60 6.00 Upper HE22 GLN 49 - QB GLU- 60 6.00 Upper HN GLY 53 - QE TYR 77 7.25 Upper HN GLY 53 - QD TYR 77 7.25 Upper QD PHE 51 - HN LYS+ 58 22.50 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper HN LEU 7 - QD TYR 22 16.75 Upper HD21 ASN 12 - HN ASP- 83 10.25 Upper HD22 ASN 12 - HN ASP- 83 10.25 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper QD TYR 5 - HN ALA 24 13.00 Upper HD22 ASN 29 - HN ALA 65 16.75 Upper HD21 ASN 29 - HN ALA 65 16.75 Upper QD PHE 51 - HN ASP- 55 4.25 Upper QD TYR 5 - HN LEU 68 11.00 Upper QE TYR 5 - HN LEU 68 11.00 Upper QD TYR 5 - HN LYS+ 69 8.50 Upper QE TYR 5 - HN ASP- 70 2.00 Upper QD TYR 5 - HN VAL 73 7.00 Upper QD PHE 51 - HN ARG+ 78 16.25 Upper HN ASN 12 - HB VAL 82 18.00 Upper HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HB VAL 82 18.00 Upper HD22 ASN 12 - HB VAL 82 18.00 Upper HD22 ASN 12 - QG GLU- 89 4.25 Upper HB2 TYR 5 - HN TYR 22 14.00 Upper HB3 TYR 5 - HN TYR 22 14.00 Upper HG2 GLU- 36 - HN THR 41 8.00 Upper HN GLN 49 - HB3 HIS 80 18.50 Upper HN PHE 51 - QD TYR 77 14.00 Upper HN ALA 65 - HG LEU 71 4.50 Upper HN SER 67 - HG LEU 71 14.50 Upper HG LEU 7 - HN TYR 77 9.50 Upper HB3 GLN 49 - HN HIS 80 18.50 Upper HN PHE 51 - QB TYR 77 14.00 Upper HN PHE 51 - QB ARG+ 78 16.25 Upper HN GLU- 3 - QB ALA 24 12.00 Upper QG2 THR 41 - HN VAL 84 2.00 Upper QG2 ILE 9 - HN MET 18 8.00 Upper QG2 THR 41 - HN MET 46 6.25 Upper QB ALA 24 - HN LYS+ 69 10.75 Upper QG2 THR 11 - HN VAL 39 4.50 Upper QG2 THR 41 - HN SER 45 5.25 Upper HD22 ASN 12 - QG2 VAL 39 5.50 Upper QG1 VAL 84 - HD21 ASN 88 6.50 Upper QB ALA 13 - HD21 ASN 88 5.00 Upper QG1 VAL 84 - HD22 ASN 88 6.50 Upper HD22 ASN 29 - QB ALA 65 16.75 Upper HE21 GLN 49 - QD1 LEU 57 12.50 Upper HE21 GLN 49 - QD2 LEU 57 12.50 Upper HE22 GLN 49 - QD2 LEU 57 12.50 Upper HE22 GLN 49 - QD1 LEU 57 12.50 Upper QG2 THR 10 - HN THR 14 3.50 Upper HN LEU 50 - QG2 ILE 79 13.75 Upper HD21 ASN 12 - QG1 VAL 82 18.00 Upper HD21 ASN 12 - QG2 VAL 39 5.50 Upper HN GLN 49 - QB ALA 81 12.00 Upper QB ALA 24 - HN ASP- 70 3.25 Upper QG2 THR 10 - HN ALA 81 6.25 Upper QB ALA 13 - HD22 ASN 88 5.00 Upper HN PHE 51 - QD1 ILE 79 12.25 Upper QE TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA LYS+ 69 8.50 Upper QD TYR 5 - HA ARG+ 74 10.75 Upper QD TYR 5 - HB VAL 73 7.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QD PHE 51 - HN GLN 56 13.75 Upper QE TYR 5 - HA ALA 24 13.00 Upper QE TYR 5 - HB2 LEU 68 11.00 Upper QE TYR 22 - HA LYS+ 34 9.50 Upper QE TYR 22 - HB3 LYS+ 34 9.50 Upper QE TYR 22 - HD3 LYS+ 34 9.50 Upper QD PHE 51 - HA GLN 56 13.75 Upper QE PHE 51 - HB2 HIS 80 8.75 Upper QE PHE 51 - HB3 HIS 80 8.75 Upper QE PHE 51 - HB2 LEU 57 25.75 Upper QD PHE 51 - HA LEU 57 25.75 Upper QD PHE 51 - HB2 HIS 80 8.75 Upper QE PHE 51 - HA LEU 57 25.75 Upper QD PHE 51 - HB3 HIS 80 8.75 Upper HA1 GLY 53 - QE TYR 77 7.25 Upper HA2 GLY 53 - QE TYR 77 7.25 Upper HA VAL 73 - QE TYR 77 7.25 Upper HB3 ASN 12 - HE1 HIS 80 6.50 Upper HA GLN 49 - HD2 HIS 80 18.50 Upper HB2 ASN 12 - HE1 HIS 80 6.50 Upper HA ASN 12 - HE1 HIS 80 6.50 Upper HA THR 11 - HE1 HIS 80 9.00 Upper QB GLU- 60 - QD PHE 91 3.00 Upper QB GLU- 60 - QE PHE 91 3.00 Upper HB VAL 84 - QD PHE 91 1.00 Upper QE PHE 51 - QD2 LEU 57 25.75 Upper QD PHE 51 - QD2 LEU 57 25.75 Upper QD PHE 51 - QD1 LEU 57 25.75 Upper QG2 THR 10 - HE1 HIS 80 7.00 Upper QG GLU- 3 - QB ALA 24 12.00 Upper QQG VAL 4 - HN LYS+ 21 15.50 Upper QQG VAL 4 - HA LYS+ 21 15.50 Upper QQG VAL 4 - QB LYS+ 21 15.50 Upper QG2 VAL 4 - HB2 LYS+ 21 15.50 Upper QG2 VAL 4 - HB3 LYS+ 21 15.50 Upper QQG VAL 4 - QG LYS+ 21 15.50 Upper QQG VAL 4 - QD LYS+ 21 15.50 Upper QQG VAL 4 - HN TYR 22 17.00 Upper QQG VAL 4 - HA TYR 22 17.00 Upper QQG VAL 4 - HA PRO 23 18.75 Upper QQG VAL 4 - QG PRO 23 18.75 Upper QG2 VAL 4 - HG2 PRO 23 18.75 Upper QG2 VAL 4 - HG3 PRO 23 18.75 Upper QQG VAL 4 - QD PRO 23 18.75 Upper QQG VAL 4 - HN ALA 24 17.00 Upper HN TYR 5 - QB TYR 22 14.00 Upper HN TYR 5 - QQD LEU 68 11.00 Upper HA TYR 5 - QB ASP- 75 15.25 Upper QD TYR 5 - QQD LEU 68 11.00 Upper QD TYR 5 - QQG VAL 73 7.00 Upper QD TYR 5 - QB ASP- 75 15.25 Upper QE TYR 5 - QB LEU 68 11.00 Upper QE TYR 5 - QQD LEU 68 11.00 Upper QE TYR 5 - QQG VAL 73 7.00 Upper QE TYR 5 - QD ARG+ 74 10.75 Upper QE TYR 5 - QB ASP- 75 15.25 Upper QB ASP- 6 - HN LYS+ 20 7.00 Upper QB ASP- 6 - HN GLY 76 16.50 Upper QB ASP- 6 - QA GLY 76 16.50 Upper HB2 ASP- 6 - HA1 GLY 76 16.50 Upper HB2 ASP- 6 - HA2 GLY 76 16.50 Upper HN LEU 7 - QB LYS+ 20 8.25 Upper HN LEU 7 - QB LYS+ 21 16.75 Upper QB LEU 7 - HN LYS+ 20 8.25 Upper QB LEU 7 - QD TYR 22 16.75 Upper QB LEU 7 - QE TYR 22 16.75 Upper QQD LEU 7 - HN LYS+ 21 16.75 Upper QQD LEU 7 - HN TYR 22 16.75 Upper QQD LEU 7 - HA TYR 22 16.75 Upper QQD LEU 7 - QB TYR 22 16.75 Upper QD2 LEU 7 - HB2 TYR 22 16.75 Upper QD2 LEU 7 - HB3 TYR 22 16.75 Upper QQD LEU 7 - QD TYR 22 16.75 Upper QQD LEU 7 - QE TYR 22 16.75 Upper QQD LEU 7 - HA ASP- 75 5.25 Upper QQD LEU 7 - HN GLY 76 10.50 Upper QQD LEU 7 - HN TYR 77 9.50 Upper QQD LEU 7 - QB TYR 77 9.50 Upper QQD LEU 7 - QD TYR 77 9.50 Upper QQD LEU 7 - HN ARG+ 78 4.50 Upper QQD LEU 7 - HA ARG+ 78 4.50 Upper HN ILE 9 - QB LYS+ 20 7.00 Upper QG1 ILE 9 - HN MET 18 8.00 Upper QG1 ILE 9 - HN LYS+ 20 7.00 Upper QG1 ILE 9 - QB LYS+ 20 7.00 Upper QG1 ILE 9 - QG LYS+ 20 7.00 Upper QD1 ILE 9 - QB LYS+ 20 7.00 Upper HN THR 10 - QB HIS 80 7.00 Upper HB THR 11 - QQG VAL 38 3.25 Upper QG2 THR 11 - QQG VAL 38 3.25 Upper HN ASN 12 - QQG VAL 82 18.00 Upper QB ASN 12 - HE1 HIS 80 6.50 Upper QB ASN 12 - QQG VAL 82 18.00 Upper HB2 ASN 12 - QG2 VAL 82 18.00 Upper HB3 ASN 12 - QG2 VAL 82 18.00 Upper QD2 ASN 12 - QQG VAL 39 5.50 Upper HD21 ASN 12 - QG1 VAL 39 5.50 Upper HD22 ASN 12 - QG1 VAL 39 5.50 Upper QD2 ASN 12 - HA VAL 82 18.00 Upper QD2 ASN 12 - QQG VAL 82 18.00 Upper HD21 ASN 12 - QG2 VAL 82 18.00 Upper HD22 ASN 12 - QG2 VAL 82 18.00 Upper QD2 ASN 12 - QB ASP- 83 10.25 Upper QD2 ASN 12 - QD2 ASN 88 6.50 Upper HD21 ASN 12 - HD21 ASN 88 6.50 Upper HD22 ASN 12 - HD21 ASN 88 6.50 Upper HN ALA 13 - QQG VAL 82 8.75 Upper HA ALA 13 - QD2 ASN 88 5.00 Upper QD TYR 22 - QQD LEU 31 1.00 Upper QE TYR 22 - QQD LEU 31 1.00 Upper QE TYR 22 - QB LYS+ 34 9.50 Upper QE TYR 22 - QD LYS+ 34 9.50 Upper QE TYR 22 - QE LYS+ 34 9.50 Upper QE TYR 22 - QQD LEU 35 5.00 Upper HN ALA 24 - QB LEU 68 14.00 Upper HN ALA 24 - QQD LEU 68 14.00 Upper HA ALA 24 - QB LEU 68 14.00 Upper HA ALA 24 - QQD LEU 68 14.00 Upper HA ALA 24 - QB LYS+ 69 10.75 Upper QB ALA 24 - QB LYS+ 69 10.75 Upper HN GLY 25 - QB SER 67 15.50 Upper HN GLY 25 - QB LEU 68 19.75 Upper HN GLY 25 - QQD LEU 68 19.75 Upper QA GLY 25 - HA SER 67 15.50 Upper QA GLY 25 - QB SER 67 15.50 Upper QA GLY 25 - HN LEU 68 19.75 Upper QA GLY 25 - HN LYS+ 69 10.25 Upper HN MET 26 - QB SER 67 12.50 Upper HN MET 26 - QB LEU 68 18.00 Upper HN MET 26 - QQD LEU 68 18.00 Upper QB MET 26 - HG LEU 68 18.00 Upper QB MET 26 - QQD LEU 68 18.00 Upper HB2 MET 26 - QD2 LEU 68 18.00 Upper QG MET 26 - HN LEU 31 3.75 Upper QG MET 26 - QB LEU 31 3.75 Upper QG MET 26 - QQD LEU 68 18.00 Upper HG3 MET 26 - QD1 LEU 68 18.00 Upper HG3 MET 26 - QD2 LEU 68 18.00 Upper HN SER 27 - QQD LEU 68 7.25 Upper QB SER 27 - QA GLY 64 11.50 Upper HB3 SER 27 - HA1 GLY 64 11.50 Upper HB3 SER 27 - HA2 GLY 64 11.50 Upper HN LEU 28 - QA GLY 64 24.25 Upper QB LEU 28 - QA GLY 64 24.25 Upper QB LEU 28 - HN LYS+ 66 4.25 Upper HG LEU 28 - QA GLY 64 24.25 Upper QQD LEU 28 - HN LYS+ 32 5.75 Upper QQD LEU 28 - HN LEU 61 7.00 Upper QQD LEU 28 - HA LEU 61 7.00 Upper QQD LEU 28 - QB LEU 61 7.00 Upper QD2 LEU 28 - HB3 LEU 61 7.00 Upper QQD LEU 28 - HN THR 62 5.00 Upper QQD LEU 28 - HA THR 62 5.00 Upper QQD LEU 28 - HN ASP- 63 12.25 Upper QQD LEU 28 - HN GLY 64 24.25 Upper QQD LEU 28 - QA GLY 64 24.25 Upper QQD LEU 28 - HN ALA 65 16.25 Upper QQD LEU 28 - HN LYS+ 66 4.25 Upper QQD LEU 28 - QQD LEU 71 0.00 Upper HN ASN 29 - QA GLY 64 22.00 Upper HA ASN 29 - QA GLY 64 22.00 Upper QD2 ASN 29 - HN GLY 64 22.00 Upper QD2 ASN 29 - QA GLY 64 22.00 Upper QD2 ASN 29 - HA ALA 65 16.75 Upper HA LEU 31 - QQD LEU 35 7.50 Upper QQD LEU 31 - HN LEU 35 7.50 Upper QQD LEU 31 - HG LEU 35 7.50 Upper QE LYS+ 32 - HN MET 46 5.00 Upper QE LYS+ 32 - QB MET 46 5.00 Upper HE2 LYS+ 32 - HB2 MET 46 5.00 Upper QE LYS+ 32 - HN ILE 48 4.00 Upper QE LYS+ 32 - QD1 ILE 48 4.00 Upper HN LYS+ 33 - QQG VAL 43 2.00 Upper HA LYS+ 33 - QQG VAL 43 2.00 Upper QG LYS+ 33 - QQG VAL 43 2.00 Upper HN LEU 35 - QQG VAL 39 8.25 Upper HN LEU 35 - QQG VAL 43 8.75 Upper HA LEU 35 - QQG VAL 39 8.25 Upper QB LEU 35 - HN VAL 39 8.25 Upper QB LEU 35 - QQG VAL 39 8.25 Upper QQD LEU 35 - HN VAL 39 8.25 Upper HN GLU- 36 - QQG VAL 43 17.00 Upper QB GLU- 36 - HA THR 42 14.25 Upper QB GLU- 36 - HN VAL 43 17.00 Upper QB GLU- 36 - QQG VAL 43 17.00 Upper HB2 GLU- 36 - QG2 VAL 43 17.00 Upper HB3 GLU- 36 - QG2 VAL 43 17.00 Upper QG GLU- 36 - HN GLY 40 7.00 Upper QG GLU- 36 - QG2 THR 41 8.00 Upper QG GLU- 36 - HN THR 42 14.25 Upper QG GLU- 36 - HA THR 42 14.25 Upper QG GLU- 36 - HN VAL 43 17.00 Upper QG GLU- 36 - QQG VAL 43 17.00 Upper HG2 GLU- 36 - QG2 VAL 43 17.00 Upper QQG VAL 39 - HN VAL 82 2.50 Upper QQG VAL 39 - HA VAL 82 2.50 Upper QQG VAL 39 - HB VAL 82 2.50 Upper QQG VAL 39 - HN ASP- 83 1.50 Upper QG2 THR 41 - QB SER 45 5.25 Upper QG2 THR 41 - QB MET 46 6.25 Upper QG2 THR 41 - QG MET 46 6.25 Upper QG2 THR 41 - QB ASP- 83 3.50 Upper HA SER 45 - QQG VAL 84 20.50 Upper QB SER 45 - QQG VAL 84 20.50 Upper HB2 SER 45 - QG2 VAL 84 20.50 Upper QB SER 45 - HN THR 85 15.00 Upper QB SER 45 - QG2 THR 85 15.00 Upper HN MET 46 - QQG VAL 84 25.50 Upper HA MET 46 - QQG VAL 84 25.50 Upper QB MET 46 - HN VAL 84 25.50 Upper QB MET 46 - QQG VAL 84 25.50 Upper HB2 MET 46 - QG1 VAL 84 25.50 Upper HB3 MET 46 - QG1 VAL 84 25.50 Upper QG MET 46 - HN VAL 82 10.00 Upper QG MET 46 - QQG VAL 82 10.00 Upper QG MET 46 - HN VAL 84 25.50 Upper QG MET 46 - QQG VAL 84 25.50 Upper HN ARG+ 47 - QQG VAL 82 17.25 Upper HN ARG+ 47 - QQG VAL 84 18.50 Upper QB ARG+ 47 - HN VAL 82 17.25 Upper QB ARG+ 47 - QQG VAL 82 17.25 Upper HB2 ARG+ 47 - QG2 VAL 82 17.25 Upper HB3 ARG+ 47 - QG2 VAL 82 17.25 Upper QB ARG+ 47 - QQG VAL 84 18.50 Upper HB2 ARG+ 47 - QG1 VAL 84 18.50 Upper HB3 ARG+ 47 - QG1 VAL 84 18.50 Upper QG ARG+ 47 - QQG VAL 84 18.50 Upper QD ARG+ 47 - QQG VAL 82 17.25 Upper HD2 ARG+ 47 - QG2 VAL 82 17.25 Upper HD3 ARG+ 47 - QG2 VAL 82 17.25 Upper QD ARG+ 47 - QQG VAL 84 18.50 Upper HD2 ARG+ 47 - QG1 VAL 84 18.50 Upper HD3 ARG+ 47 - QG1 VAL 84 18.50 Upper HN ILE 48 - QG GLU- 60 6.50 Upper HB ILE 48 - QB LEU 61 7.25 Upper QG2 ILE 48 - QB LEU 61 7.25 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 6.00 Upper HN LEU 50 - QQD LEU 57 20.25 Upper HN LEU 50 - QB LYS+ 58 18.50 Upper HN LEU 50 - QQD LEU 61 2.75 Upper QB LEU 50 - QB LYS+ 58 18.50 Upper HB2 LEU 50 - HB2 LYS+ 58 18.50 Upper HB3 LEU 50 - HB2 LYS+ 58 18.50 Upper QB LEU 50 - QQD LEU 61 2.75 Upper QB LEU 50 - QD TYR 77 9.75 Upper HG LEU 50 - QQG VAL 73 3.50 Upper QQD LEU 50 - QB LYS+ 58 18.50 Upper QQD LEU 50 - QA GLY 72 5.00 Upper QD2 LEU 50 - HA1 GLY 72 5.00 Upper QD2 LEU 50 - HA2 GLY 72 5.00 Upper QQD LEU 50 - QD TYR 77 9.75 Upper QQD LEU 50 - QE TYR 77 9.75 Upper HN PHE 51 - QB LYS+ 58 22.50 Upper HA PHE 51 - QQD LEU 57 25.75 Upper HA PHE 51 - QG LYS+ 58 22.50 Upper QB PHE 51 - HN ASP- 55 4.25 Upper QB PHE 51 - HA ASP- 55 4.25 Upper QB PHE 51 - HN GLN 56 13.75 Upper QB PHE 51 - QD TYR 77 14.00 Upper QB PHE 51 - HN ARG+ 78 16.25 Upper QB PHE 51 - QB ARG+ 78 16.25 Upper QD PHE 51 - QB LEU 57 25.75 Upper QD PHE 51 - QB LYS+ 58 22.50 Upper QD PHE 51 - QB HIS 80 8.75 Upper QE PHE 51 - QQD LEU 57 25.75 Upper QE PHE 51 - QB HIS 80 8.75 Upper HN ASP- 52 - QG GLN 56 9.25 Upper HN ASP- 52 - QQD LEU 57 15.50 Upper HN ASP- 52 - QG LYS+ 58 13.75 Upper QB ASP- 52 - QG LYS+ 58 13.75 Upper QB ASP- 52 - QD TYR 77 12.25 Upper QE LYS+ 58 - QE TYR 77 5.00 Upper QG GLU- 60 - QD PHE 91 3.00 Upper QG GLU- 60 - QE PHE 91 3.00 Upper HN ASP- 63 - QQD LEU 71 5.00 Upper QB ASP- 63 - QQD LEU 71 5.00 Upper HB2 ASP- 63 - QD1 LEU 71 5.00 Upper HB3 ASP- 63 - QD1 LEU 71 5.00 Upper HN LYS+ 66 - QQD LEU 71 11.25 Upper QB LYS+ 66 - HG LEU 71 11.25 Upper QB LYS+ 66 - QQD LEU 71 11.25 Upper QG LYS+ 66 - HN ASP- 70 9.00 Upper QG LYS+ 66 - QB ASP- 70 9.00 Upper QG LYS+ 66 - HG LEU 71 11.25 Upper QG LYS+ 66 - QQD LEU 71 11.25 Upper QD LYS+ 66 - QQD LEU 71 11.25 Upper HN SER 67 - QQD LEU 71 14.50 Upper QB LEU 68 - HN GLY 72 10.75 Upper QB LEU 68 - HB VAL 73 7.75 Upper QQG VAL 73 - QB TYR 77 7.25 Upper QQG VAL 73 - QD TYR 77 7.25 Upper HN ASP- 83 - QD2 ASN 88 3.25 Upper QQG VAL 84 - QB ASN 88 6.50 Upper QQG VAL 84 - QD2 ASN 88 6.50 Upper QG2 VAL 84 - HD21 ASN 88 6.50 Upper QG2 VAL 84 - HD22 ASN 88 6.50 Upper QQG VAL 84 - QD PHE 91 1.00 - celeg: write upl celeg.upl Distance constraint file "celeg.upl" written, 1938 upper limits, 1938 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 494 504 324 616 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 36 s, f = 36.3138. Structure annealed in 36 s, f = 11.2325. Structure annealed in 36 s, f = 10.3883. Structure annealed in 36 s, f = 8.90260. Structure annealed in 36 s, f = 10.0435. Structure annealed in 36 s, f = 8.80652. Structure annealed in 36 s, f = 6.98178. Structure annealed in 37 s, f = 26.0928. Structure annealed in 36 s, f = 13.3207. Structure annealed in 37 s, f = 10.9383. Structure annealed in 36 s, f = 10.7665. Structure annealed in 36 s, f = 8.65596. Structure annealed in 36 s, f = 8.54963. Structure annealed in 36 s, f = 7.26419. Structure annealed in 36 s, f = 7.80705. Structure annealed in 36 s, f = 9.94059. Structure annealed in 37 s, f = 10.8763. Structure annealed in 36 s, f = 8.11452. Structure annealed in 36 s, f = 8.58550. Structure annealed in 37 s, f = 12.8584. Structure annealed in 37 s, f = 158.672. Structure annealed in 37 s, f = 9.12043. Structure annealed in 36 s, f = 7.28752. Structure annealed in 36 s, f = 7.99575. Structure annealed in 36 s, f = 10.4525. Structure annealed in 36 s, f = 8.77635. Structure annealed in 36 s, f = 24.1646. Structure annealed in 36 s, f = 10.6344. Structure annealed in 36 s, f = 9.72785. Structure annealed in 36 s, f = 10.3287. Structure annealed in 36 s, f = 9.04621. Structure annealed in 37 s, f = 6.98197. Structure annealed in 36 s, f = 8.11804. Structure annealed in 36 s, f = 11.1574. Structure annealed in 37 s, f = 7.06331. Structure annealed in 36 s, f = 7.11805. Structure annealed in 36 s, f = 10.3067. Structure annealed in 36 s, f = 7.38113. Structure annealed in 36 s, f = 10.9370. Structure annealed in 36 s, f = 11.3627. Structure annealed in 36 s, f = 11.1334. Structure annealed in 36 s, f = 9.55673. Structure annealed in 36 s, f = 13.2669. Structure annealed in 36 s, f = 8.15968. Structure annealed in 37 s, f = 8.48450. Structure annealed in 37 s, f = 7.37211. Structure annealed in 38 s, f = 303.711. Structure annealed in 37 s, f = 16.2553. Structure annealed in 36 s, f = 14.9790. Structure annealed in 36 s, f = 7.93638. Structure annealed in 36 s, f = 10.1028. Structure annealed in 36 s, f = 10.1103. Structure annealed in 37 s, f = 8.61856. Structure annealed in 37 s, f = 7.28048. Structure annealed in 36 s, f = 11.6546. Structure annealed in 37 s, f = 30.8791. Structure annealed in 36 s, f = 7.59905. Structure annealed in 36 s, f = 10.1911. Structure annealed in 36 s, f = 8.94151. Structure annealed in 36 s, f = 13.5457. Structure annealed in 36 s, f = 35.7721. Structure annealed in 36 s, f = 8.18205. Structure annealed in 36 s, f = 11.4394. Structure annealed in 36 s, f = 17.2688. Structure annealed in 36 s, f = 8.07238. Structure annealed in 37 s, f = 8.92170. Structure annealed in 37 s, f = 8.85520. Structure annealed in 37 s, f = 7.09676. Structure annealed in 37 s, f = 10.5678. Structure annealed in 37 s, f = 19.0554. Structure annealed in 36 s, f = 11.4518. Structure annealed in 37 s, f = 10.1412. Structure annealed in 36 s, f = 10.3116. Structure annealed in 36 s, f = 9.64498. Structure annealed in 36 s, f = 10.5222. Structure annealed in 36 s, f = 10.1716. Structure annealed in 36 s, f = 12.4318. Structure annealed in 37 s, f = 10.2860. Structure annealed in 36 s, f = 15.4061. Structure annealed in 36 s, f = 7.61439. Structure annealed in 37 s, f = 7.99744. Structure annealed in 36 s, f = 9.68991. Structure annealed in 37 s, f = 7.37193. Structure annealed in 36 s, f = 8.70903. Structure annealed in 36 s, f = 10.3086. Structure annealed in 36 s, f = 10.2288. Structure annealed in 36 s, f = 8.43188. Structure annealed in 36 s, f = 17.6402. Structure annealed in 36 s, f = 12.2965. Structure annealed in 36 s, f = 8.11769. Structure annealed in 36 s, f = 7.43466. Structure annealed in 36 s, f = 36.7762. Structure annealed in 37 s, f = 18.1661. Structure annealed in 37 s, f = 10.1301. Structure annealed in 36 s, f = 13.5652. Structure annealed in 36 s, f = 10.5148. Structure annealed in 36 s, f = 9.97483. Structure annealed in 36 s, f = 8.67592. Structure annealed in 30 s, f = 19.4801. Structure annealed in 30 s, f = 7.03784. 100 structures finished in 324 s (3 s/structure). - celeg: overview structures=20 range=1..85 cor full 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 6.98 42 26.9 0.63 0 6.1 0.18 0 48.8 4.40 2 6.98 45 27.8 0.55 1 6.3 0.22 0 44.2 3.71 3 7.04 41 26.6 0.59 0 5.7 0.19 0 43.5 3.88 4 7.06 42 26.7 0.56 0 6.6 0.16 0 45.1 3.60 5 7.10 45 27.0 0.57 0 4.9 0.19 0 54.9 4.11 6 7.12 44 27.0 0.57 0 6.1 0.18 2 55.8 6.14 7 7.26 45 27.6 0.55 0 5.9 0.17 1 63.4 7.21 8 7.28 51 27.8 0.60 0 5.7 0.17 0 60.8 4.55 9 7.29 45 28.2 0.58 1 6.1 0.20 1 64.4 5.08 10 7.37 48 27.1 0.57 1 5.4 0.21 0 46.5 4.68 11 7.37 47 27.5 0.59 0 5.8 0.16 0 50.0 4.86 12 7.38 40 27.7 0.67 1 5.8 0.20 2 63.3 6.53 13 7.43 45 28.7 0.66 0 5.8 0.18 1 60.5 5.15 14 7.60 48 27.3 0.55 0 6.0 0.18 0 48.0 4.67 15 7.61 52 29.1 0.57 0 5.8 0.17 0 47.9 4.11 16 7.81 49 29.7 0.55 0 7.1 0.16 1 80.8 5.18 17 7.94 44 29.3 0.67 0 5.8 0.19 2 75.6 7.26 18 8.00 49 28.2 0.61 0 6.7 0.17 2 70.2 6.34 19 8.00 54 29.1 0.56 1 6.6 0.21 2 51.5 5.83 20 8.07 45 28.2 0.67 1 6.7 0.20 1 61.3 6.56 Ave 7.43 46 27.9 0.59 0 6.0 0.19 1 56.8 5.19 +/- 0.35 4 0.9 0.04 0 0.5 0.02 1 10.4 1.12 Min 6.98 40 26.6 0.55 0 4.9 0.16 0 43.5 3.60 Max 8.07 54 29.7 0.67 1 7.1 0.22 2 80.8 7.26 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 84 20 2 0 2 81 20 5 0 3 85 18 3 0 4 83 17 5 1 (VAL 114) 5 81 22 3 0 6 79 24 3 0 7 80 23 3 0 8 78 23 5 0 9 87 15 4 0 10 78 24 4 0 11 82 20 4 0 12 82 21 3 0 13 80 24 2 0 14 80 24 1 1 (ARG+ 115) 15 85 16 5 0 16 85 15 5 1 (LYS+ 99) 17 81 23 2 0 18 79 22 5 0 19 81 23 2 0 20 80 20 6 0 all 77% 20% 3% 0% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 23-Jan-2004 10:23:50