26-Jan-2004 15:25:43 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, 2624 peaks, 2407 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 HN LYS+ 33 7.672 7.679 0.032 8 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 19 HN ARG+ 47 9.062 9.062 0.031 11 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 9 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 1737 1 0.032 HN LYS+ 33 1814 1 -0.033 QG1 VAL 43 2057 1 0.031 HN ARG+ 47 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 2826 1 0.032 HN LYS+ 33 19 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, 1362 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, 2386 peaks, 2386 assignments. - celeg: peaks set volume=abs(volume) Volume of 2386 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 HN LYS+ 33 7.672 7.677 0.032 7 CG2 VAL 38 21.489 21.489 41.410 7 QG1 VAL 43 1.002 1.002 0.043 17 HN ARG+ 47 9.062 9.062 0.031 11 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 9 shifts with spread larger than tolerance. - celeg: caliba bb=4.5E+06 dmax=5.5 Calibration class: backbone 752 of 2386 peaks, 752 of 2386 assignments selected. Calibration function: 4.50E+06 * 1/d**6 646 upper limits added, 8 at lower, 1 at upper limit, average 3.45 A. Calibration class: side-chain 950 of 2386 peaks, 950 of 2386 assignments selected. 950 of 2386 peaks, 950 of 2386 assignments selected. Calibration function: 7.81E+05 * 1/d**4 740 upper limits added, 58 at lower, 150 at upper limit, average 4.58 A. Calibration class: methyl 684 of 2386 peaks, 684 of 2386 assignments selected. Calibration function: 2.60E+05 * 1/d**4 628 upper limits added, 26 at lower, 35 at upper limit, average 4.95 A. - celeg: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 2014 upper limits, 2014 assignments. - celeg: distance delete 2014 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, 1362 peaks, 1362 assignments. - celeg: peaks set volume=abs(volume) Volume of 1362 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=1.0E+07 dmax=5.5 Calibration class: backbone 842 of 1362 peaks, 842 of 1362 assignments selected. Calibration function: 1.00E+07 * 1/d**6 726 upper limits added, 1 at lower, 2 at upper limit, average 3.68 A. Calibration class: side-chain 333 of 1362 peaks, 333 of 1362 assignments selected. 333 of 1362 peaks, 333 of 1362 assignments selected. Calibration function: 1.74E+06 * 1/d**4 321 upper limits added, 9 at lower, 178 at upper limit, average 5.47 A. Calibration class: methyl 187 of 1362 peaks, 187 of 1362 assignments selected. Calibration function: 5.79E+05 * 1/d**4 187 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, 1234 upper limits, 1234 assignments. - celeg: distance delete 1234 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, 2014 upper limits, 2014 assignments. - celeg: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 1234 upper limits, 1234 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: 1888 - 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 ASP- 6 - HA LYS+ 21 15.25 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 8.00 Upper HA GLU- 36 - HN GLY 40 7.00 Upper HA LEU 50 - HN HIS 80 15.00 Upper HN ASN 29 - HA1 GLY 64 22.00 Upper HA TYR 5 - HA ASP- 75 15.25 Upper HN THR 10 - HA HIS 80 6.50 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 11.75 Upper HB2 LEU 68 - HB VAL 73 8.75 Upper HG LEU 68 - HB VAL 73 8.75 Upper QE 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 QE TYR 5 - HA ALA 24 13.00 Upper HG2 MET 26 - HN LEU 31 4.25 Upper HG3 MET 26 - HN LEU 31 4.25 Upper HB3 LEU 28 - HA2 GLY 64 24.25 Upper HB2 LEU 28 - HA1 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 - HB3 LYS+ 34 9.50 Upper QE TYR 22 - HB2 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 HE2 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB3 MET 46 5.00 Upper HE3 LYS+ 32 - HB2 MET 46 5.00 Upper HB ILE 48 - HN LEU 61 6.75 Upper HB2 GLN 49 - HB2 HIS 80 19.50 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 15.75 Upper HA PHE 51 - HG2 LYS+ 58 22.50 Upper HA PHE 51 - QE TYR 77 13.75 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 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 HG2 LYS+ 58 - QE TYR 77 5.00 Upper HN ASP- 52 - HG2 LYS+ 58 13.75 Upper HN ILE 48 - HG3 GLU- 60 5.50 Upper HN ILE 48 - HG2 GLU- 60 5.50 Upper QB ASN 29 - HA2 GLY 64 22.00 Upper HB2 LEU 28 - HA2 GLY 64 24.25 Upper HB3 LEU 28 - HA1 GLY 64 24.25 Upper HB2 SER 27 - HA2 GLY 64 11.50 Upper HB2 SER 27 - HA1 GLY 64 11.50 Upper HD22 ASN 29 - HA1 GLY 64 22.00 Upper HA ALA 65 - QB SER 95 2.00 Upper HD21 ASN 29 - HA ALA 65 16.75 Upper HB2 PHE 51 - QB ARG+ 78 15.75 Upper HA SER 67 - HG LEU 71 14.25 Upper HG LEU 50 - HA VAL 73 3.50 Upper QE TYR 5 - HB VAL 73 7.00 Upper HB3 LEU 68 - HB VAL 73 8.75 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 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 HB2 GLN 49 - HB3 HIS 80 19.50 Upper HB3 GLN 49 - HB3 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 8.50 Upper HA ASP- 52 - QD TYR 77 11.75 Upper HA ASP- 52 - QE TYR 77 11.75 Upper HB3 ASP- 52 - QE TYR 77 11.75 Upper HB2 ASP- 52 - QE TYR 77 11.75 Upper HG LEU 50 - HA ILE 79 14.00 Upper QD TYR 5 - HA LYS+ 69 8.50 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 8.75 Upper QG2 THR 11 - HN ALA 81 11.50 Upper HB2 ASN 12 - QG1 VAL 82 18.50 Upper HB3 ASN 12 - QG1 VAL 82 18.50 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 - 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 QG2 THR 41 - HB2 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 HB2 MET 46 - QG2 VAL 84 25.50 Upper QG2 THR 41 - HA MET 46 6.25 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 HE22 GLN 49 - QD1 LEU 57 12.50 Upper HE21 GLN 49 - QD1 LEU 57 12.50 Upper QE PHE 51 - QD2 LEU 57 25.75 Upper HE21 GLN 49 - QD2 LEU 57 12.50 Upper HG3 GLN 49 - QD2 LEU 57 12.50 Upper HG2 GLN 49 - QD2 LEU 57 12.50 Upper QD1 LEU 28 - HB2 LEU 61 7.00 Upper QD1 LEU 28 - HB3 LEU 61 7.00 Upper QD2 LEU 28 - HA1 GLY 64 24.25 Upper QD1 LEU 28 - HA1 GLY 64 24.25 Upper QB ALA 65 - QB SER 95 2.00 Upper HD22 ASN 29 - QB ALA 65 16.75 Upper HD21 ASN 29 - QB ALA 65 16.75 Upper HB3 ASP- 63 - QD2 LEU 71 6.00 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 14.00 Upper HA LEU 50 - QD1 ILE 79 14.00 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 2.00 Upper QD1 LEU 7 - HB2 TYR 22 16.75 Upper HB2 ASP- 63 - QD2 LEU 71 6.00 Upper HA THR 11 - HN ALA 81 11.50 Upper HA ILE 9 - HN ILE 79 3.00 Upper HN THR 10 - HN ILE 79 3.25 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 ILE 48 - HN LEU 61 6.75 Upper HN LEU 7 - HA LYS+ 21 16.75 Upper HN LEU 7 - HN LYS+ 20 8.25 Upper HN LEU 7 - HA LYS+ 20 8.25 Upper HA GLU- 8 - HN LYS+ 20 7.00 Upper HN ILE 9 - HN LYS+ 20 7.00 Upper HN ASP- 6 - HA ASP- 75 14.00 Upper HN ASP- 6 - HN TYR 77 8.75 Upper HN TYR 5 - HN TYR 22 14.00 Upper HN TYR 5 - HA PRO 23 13.75 Upper HA MET 46 - HN VAL 84 25.50 Upper HN ARG+ 47 - HN VAL 84 18.50 Upper HN MET 26 - HN LEU 68 18.00 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 5.25 Upper HA LEU 68 - HN VAL 73 8.75 Upper HA ASP- 6 - HN LYS+ 21 15.25 Upper HN LEU 7 - HN LYS+ 21 16.75 Upper HN THR 10 - HN ALA 81 5.25 Upper HN ASP- 52 - HA LEU 57 15.50 Upper HA ASP- 30 - HN LYS+ 34 5.00 Upper HN ASN 29 - HA2 GLY 64 22.00 Upper HN ARG+ 47 - HN VAL 82 16.75 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 13.25 Upper HA TYR 5 - HN ASP- 75 15.25 Upper HN ASN 12 - HA VAL 82 18.50 Upper HN THR 11 - HA HIS 80 8.75 Upper HN GLY 53 - HA TYR 77 7.00 Upper HA PHE 51 - HN LYS+ 58 22.50 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 50 - HN GLY 59 7.00 Upper HN LEU 7 - HN TYR 22 16.75 Upper HN TYR 5 - HN ALA 24 13.00 Upper HN THR 11 - HN ALA 81 11.50 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 GLN 49 - HN HIS 80 19.50 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 8.00 Upper HA LEU 68 - HN GLY 72 11.25 Upper HN PHE 51 - HN ARG+ 78 15.75 Upper HN PHE 51 - HA ILE 79 12.00 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 11.50 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 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 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 HB2 PHE 51 - HN ARG+ 78 15.75 Upper HB3 PHE 51 - HN ARG+ 78 15.75 Upper HN LYS+ 66 - HG LEU 71 11.25 Upper HN ASP- 52 - QD LYS+ 58 13.75 Upper HG3 MET 46 - HN VAL 82 9.00 Upper QE TYR 5 - HN LYS+ 69 8.50 Upper QD PHE 51 - HN GLN 56 13.25 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 - HA2 GLY 64 22.00 Upper HB3 ASP- 6 - HN GLY 76 16.50 Upper HB2 ASP- 6 - HN GLY 76 16.50 Upper HG LEU 7 - HN GLY 76 10.50 Upper QD TYR 5 - HN GLY 76 11.50 Upper HG LEU 28 - HN GLY 64 24.25 Upper HE21 GLN 49 - QB GLU- 60 5.50 Upper HE22 GLN 49 - QB GLU- 60 5.50 Upper HN GLY 53 - QE TYR 77 7.00 Upper HN GLY 53 - QD TYR 77 7.00 Upper QD PHE 51 - HN LYS+ 58 22.50 Upper HD21 ASN 12 - HD22 ASN 88 6.50 Upper HD21 ASN 12 - HN ASP- 83 11.25 Upper HD22 ASN 12 - HN ASP- 83 11.25 Upper HD22 ASN 12 - HD22 ASN 88 6.50 Upper HN LEU 7 - QD TYR 22 16.75 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 3.25 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 15.75 Upper HN ASN 12 - HB VAL 82 18.50 Upper HD21 ASN 12 - QG GLU- 89 4.25 Upper HD21 ASN 12 - HB VAL 82 18.50 Upper HD22 ASN 12 - HB VAL 82 18.50 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 19.50 Upper HN PHE 51 - QD TYR 77 13.75 Upper HN ALA 65 - HG LEU 71 4.50 Upper HN SER 67 - HG LEU 71 14.25 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 TYR 77 13.75 Upper HN PHE 51 - QB ARG+ 78 15.75 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 - QG1 VAL 82 18.50 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 HE22 GLN 49 - QD2 LEU 57 12.50 Upper QG2 THR 10 - HN THR 14 3.50 Upper HN LEU 50 - QG2 ILE 79 14.00 Upper HD21 ASN 12 - QG1 VAL 82 18.50 Upper HD21 ASN 12 - QG2 VAL 39 5.50 Upper HN GLN 49 - QB ALA 81 12.50 Upper HN PHE 51 - QD1 ILE 79 12.00 Upper QB ALA 24 - HN ASP- 70 3.25 Upper QG2 THR 10 - HN ALA 81 5.25 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 QD TYR 5 - HB3 ASP- 75 15.25 Upper QD TYR 5 - HB2 LEU 68 11.00 Upper QD TYR 5 - HB VAL 73 7.00 Upper QD TYR 5 - HB3 LEU 68 11.00 Upper QE TYR 5 - HN GLY 72 3.00 Upper QE TYR 5 - HB2 LEU 68 11.00 Upper QE TYR 22 - HA LYS+ 34 9.50 Upper QE TYR 22 - HD3 LYS+ 34 9.50 Upper QD PHE 51 - HA GLN 56 13.25 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 HA VAL 73 - QD TYR 77 7.25 Upper HG LEU 50 - QD TYR 77 9.75 Upper HA1 GLY 53 - QE TYR 77 7.00 Upper HA2 GLY 53 - QE TYR 77 7.00 Upper HA VAL 73 - QE TYR 77 7.25 Upper QD LYS+ 58 - QE TYR 77 5.00 Upper HB3 ASN 12 - HE1 HIS 80 6.50 Upper HB2 GLN 49 - HD2 HIS 80 19.50 Upper HB3 GLN 49 - HD2 HIS 80 19.50 Upper HA GLN 49 - HD2 HIS 80 19.50 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 8.75 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 TYR 22 - HD2 LYS+ 34 9.50 Upper QD PHE 51 - QD2 LEU 57 25.75 Upper QE PHE 51 - QD1 LEU 57 25.75 Upper QD PHE 51 - QD1 LEU 57 25.75 Upper QG2 THR 10 - HE1 HIS 80 6.50 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 6.50 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 18.50 Upper QB ASN 12 - HE1 HIS 80 6.50 Upper QB ASN 12 - QQG VAL 82 18.50 Upper HB2 ASN 12 - QG2 VAL 82 18.50 Upper HB3 ASN 12 - QG2 VAL 82 18.50 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 18.50 Upper QD2 ASN 12 - QQG VAL 82 18.50 Upper HD21 ASN 12 - QG2 VAL 82 18.50 Upper HD22 ASN 12 - QG2 VAL 82 18.50 Upper QD2 ASN 12 - HN ASP- 83 11.25 Upper QD2 ASN 12 - QB ASP- 83 11.25 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 9.00 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 4.25 Upper QG MET 26 - QB LEU 31 4.25 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 8.00 Upper HN LEU 35 - QQG VAL 43 8.75 Upper HA LEU 35 - QQG VAL 39 8.00 Upper QB LEU 35 - HN VAL 39 8.00 Upper QB LEU 35 - QQG VAL 39 8.00 Upper QQD LEU 35 - HN VAL 39 8.00 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 HG3 GLU- 36 - QG1 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 - 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 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 - HA ASP- 55 3.25 Upper QB PHE 51 - HN GLN 56 13.25 Upper QB PHE 51 - QD TYR 77 13.75 Upper QB PHE 51 - HN ARG+ 78 15.75 Upper QB PHE 51 - QB ARG+ 78 15.75 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 9.00 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 11.75 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 6.00 Upper QB ASP- 63 - HG LEU 71 6.00 Upper QB ASP- 63 - QQD LEU 71 6.00 Upper HB2 ASP- 63 - QD1 LEU 71 6.00 Upper HB3 ASP- 63 - QD1 LEU 71 6.00 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 14.25 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 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, 1888 upper limits, 1888 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 448 502 324 614 - celeg: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 36 s, f = 9.33597. Structure annealed in 36 s, f = 7.41577. Structure annealed in 36 s, f = 6.66852. Structure annealed in 36 s, f = 18.3095. Structure annealed in 36 s, f = 8.02374. Structure annealed in 36 s, f = 17.0964. Structure annealed in 36 s, f = 6.49448. Structure annealed in 36 s, f = 7.58998. Structure annealed in 36 s, f = 8.99970. Structure annealed in 37 s, f = 7.85815. Structure annealed in 36 s, f = 9.48107. Structure annealed in 36 s, f = 8.32880. Structure annealed in 36 s, f = 8.41471. Structure annealed in 36 s, f = 6.66775. Structure annealed in 36 s, f = 9.96241. Structure annealed in 36 s, f = 10.5807. Structure annealed in 37 s, f = 6.88353. Structure annealed in 37 s, f = 10.2655. Structure annealed in 37 s, f = 11.5940. Structure annealed in 36 s, f = 7.23135. Structure annealed in 35 s, f = 7.82548. Structure annealed in 36 s, f = 6.95440. Structure annealed in 36 s, f = 5.52823. Structure annealed in 36 s, f = 5.44351. Structure annealed in 36 s, f = 5.09139. Structure annealed in 37 s, f = 6.50986. Structure annealed in 37 s, f = 7.29513. Structure annealed in 36 s, f = 6.37521. Structure annealed in 37 s, f = 8.54405. Structure annealed in 36 s, f = 7.26021. Structure annealed in 38 s, f = 14.6293. Structure annealed in 36 s, f = 7.07364. Structure annealed in 37 s, f = 5.51119. Structure annealed in 37 s, f = 9.88059. Structure annealed in 36 s, f = 7.69552. Structure annealed in 37 s, f = 6.57550. Structure annealed in 37 s, f = 6.46595. Structure annealed in 37 s, f = 9.14499. Structure annealed in 37 s, f = 10.5599. Structure annealed in 37 s, f = 8.70860. Structure annealed in 36 s, f = 18.0604. Structure annealed in 35 s, f = 10.0306. Structure annealed in 36 s, f = 10.0138. Structure annealed in 36 s, f = 14.3969. Structure annealed in 36 s, f = 7.61652. Structure annealed in 36 s, f = 10.7857. Structure annealed in 37 s, f = 8.50604. Structure annealed in 36 s, f = 9.72082. Structure annealed in 36 s, f = 11.0387. Structure annealed in 37 s, f = 21.1430. Structure annealed in 38 s, f = 310.786. Structure annealed in 37 s, f = 8.39090. Structure annealed in 36 s, f = 7.84162. Structure annealed in 37 s, f = 9.84915. Structure annealed in 37 s, f = 5.88823. Structure annealed in 36 s, f = 6.15007. Structure annealed in 38 s, f = 272.919. Structure annealed in 36 s, f = 7.94028. Structure annealed in 37 s, f = 8.20045. Structure annealed in 37 s, f = 20.2644. Structure annealed in 36 s, f = 8.24799. Structure annealed in 35 s, f = 8.28687. Structure annealed in 36 s, f = 7.05688. Structure annealed in 36 s, f = 6.59391. Structure annealed in 36 s, f = 6.64836. Structure annealed in 36 s, f = 7.13145. Structure annealed in 36 s, f = 10.6204. Structure annealed in 36 s, f = 6.89627. Structure annealed in 37 s, f = 9.76201. Structure annealed in 37 s, f = 5.23655. Structure annealed in 37 s, f = 9.37014. Structure annealed in 37 s, f = 7.55830. Structure annealed in 38 s, f = 144.585. Structure annealed in 36 s, f = 7.34611. Structure annealed in 36 s, f = 7.26859. Structure annealed in 36 s, f = 13.0453. Structure annealed in 36 s, f = 11.6480. Structure annealed in 37 s, f = 19.1718. Structure annealed in 37 s, f = 12.2010. Structure annealed in 36 s, f = 12.1262. Structure annealed in 35 s, f = 13.1030. Structure annealed in 35 s, f = 7.30564. Structure annealed in 36 s, f = 8.57169. Structure annealed in 37 s, f = 300.401. Structure annealed in 36 s, f = 8.18526. Structure annealed in 35 s, f = 6.64839. Structure annealed in 36 s, f = 9.52907. Structure annealed in 36 s, f = 7.45219. Structure annealed in 36 s, f = 9.64269. Structure annealed in 36 s, f = 7.71364. Structure annealed in 36 s, f = 6.26110. Structure annealed in 37 s, f = 12.1298. Structure annealed in 37 s, f = 6.67323. Structure annealed in 36 s, f = 22.3215. Structure annealed in 36 s, f = 6.31718. Structure annealed in 36 s, f = 8.68617. Structure annealed in 35 s, f = 9.64916. Structure annealed in 36 s, f = 9.57209. Structure annealed in 37 s, f = 9.62399. Structure annealed in 36 s, f = 8.47182. 100 structures finished in 186 s (1 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 5.09 33 22.6 0.45 0 4.4 0.19 0 39.5 3.56 2 5.24 35 23.2 0.47 0 4.6 0.19 0 51.3 4.32 3 5.44 36 24.0 0.48 0 5.6 0.19 0 39.5 4.48 4 5.51 37 23.7 0.61 0 5.1 0.17 0 44.8 2.80 5 5.53 34 23.8 0.54 0 4.5 0.18 0 47.4 4.21 6 5.89 37 24.4 0.50 0 6.0 0.18 0 67.3 4.99 7 6.15 40 24.1 0.44 1 5.2 0.24 2 72.6 6.74 8 6.26 44 25.0 0.53 0 5.8 0.19 0 43.0 4.28 9 6.32 35 24.4 0.55 1 7.3 0.20 0 45.2 3.92 10 6.38 39 24.6 0.48 1 5.7 0.21 5 79.1 7.75 11 6.47 36 25.2 0.56 1 5.7 0.20 0 47.9 4.34 12 6.49 43 25.0 0.48 0 6.1 0.19 2 63.0 6.19 13 6.51 42 24.8 0.50 1 6.7 0.22 3 67.3 6.33 14 6.58 39 25.3 0.55 2 6.0 0.23 1 59.4 5.48 15 6.59 45 27.2 0.48 0 6.7 0.17 0 72.6 4.94 16 6.65 41 26.0 0.53 0 5.1 0.19 2 64.4 5.57 17 6.65 46 26.2 0.50 1 6.7 0.32 1 62.0 5.09 18 6.67 34 25.2 0.76 1 6.5 0.32 0 51.4 4.72 19 6.67 43 26.1 0.62 0 5.3 0.19 0 33.7 3.77 20 6.67 37 25.1 0.55 0 6.1 0.16 1 67.2 5.92 Ave 6.19 39 24.8 0.53 0 5.8 0.21 1 55.9 4.97 +/- 0.52 4 1.1 0.07 1 0.8 0.04 1 12.8 1.16 Min 5.09 33 22.6 0.44 0 4.4 0.16 0 33.7 2.80 Max 6.67 46 27.2 0.76 2 7.3 0.32 5 79.1 7.75 Overview file "celeg.ovw" written. DG coordinate file "celeg.cor" written, 20 conformers. - celeg: ramachandran nobackground label Struct fav add gen dis ------ --- --- --- --- 1 79 25 1 1 (ALA 116) 2 81 23 2 0 3 81 21 4 0 4 84 19 2 1 (ARG+ 74) 5 81 24 1 0 6 78 25 3 0 7 73 28 5 0 8 79 24 3 0 9 81 20 5 0 10 84 18 4 0 11 80 20 5 1 (MET 96) 12 80 20 6 0 13 77 25 3 1 (MET 96) 14 78 23 4 1 (MET 96) 15 82 22 2 0 16 75 24 6 1 (ASP- 90) 17 74 29 3 0 18 81 23 2 0 19 82 19 5 0 20 75 28 3 0 all 75% 22% 3% 0% Postscript file "ramachandran.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 26-Jan-2004 15:30:19