28-Dec-2004 01:45:33 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> - at1g16640: 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. - at1g16640: read seq ./at1g16640.seq Sequence file "./at1g16640.seq" read, 102 residues. - at1g16640: peakcheck peaks=c13no,n15no,c13ar prot=at1g16640 ------------------------------------------------------------ Peak list : c13no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1049 chemical shifts. - peakcheck: read peaks c13no *** WARNING: Inconsistent heavy atom assignment for peak 3425. Peak list "c13no.peaks" read, 2637 peaks, 2255 assignments. - peakcheck: atom shift unusual Atom shift limit1 - limit2 CB ALA 2 60.732 14.500 24.200 CB THR 4 28.595 64.700 75.700 CG2 THR 4 63.231 17.500 25.700 CG1 VAL 7 63.555 15.300 26.200 CG2 VAL 7 60.965 15.300 26.200 HA GLN 8 6.213 3.150 5.830 CE MET 10 58.700 13.000 19.200 CG2 ILE 14 59.671 11.300 27.000 CD1 ILE 14 53.520 8.000 18.000 HA SER 18 5.980 3.570 5.900 CA SER 19 63.546 53.000 62.900 HG3 GLU- 23 1.196 1.480 2.790 CG2 ILE 24 57.728 11.300 27.000 CD1 ILE 24 52.549 8.000 18.000 CB ALA 34 62.260 14.500 24.200 CG2 ILE 38 59.671 11.300 27.000 CD1 ILE 38 54.491 8.000 18.000 CG2 THR 39 63.408 17.500 25.700 CG2 VAL 40 59.994 15.300 26.200 CB SER 46 23.416 58.300 70.000 CE3 TRP 50 123.763 117.630 121.930 NE1 TRP 50 132.237 126.260 132.070 HE3 TRP 50 8.113 6.660 7.950 CG2 THR 51 63.879 17.500 25.700 CG2 VAL 52 63.555 15.300 26.200 CE MET 54 58.700 13.000 19.200 N GLY 58 127.773 99.100 120.100 CG2 VAL 61 63.879 15.300 26.200 CG1 VAL 65 63.231 15.300 26.200 CG2 VAL 65 62.584 15.300 26.200 HA PHE 70 2.427 2.500 5.960 QD PHE 70 5.489 5.520 7.800 CA VAL 71 24.711 52.000 69.900 HA VAL 71 2.604 3.020 5.930 CG2 VAL 71 63.231 15.300 26.200 CG LYS+ 80 26.653 20.900 26.440 CG2 ILE 85 59.929 11.300 27.000 CD1 ILE 85 55.750 8.000 18.000 NE ARG+ 90 117.042 78.960 89.300 CB THR 91 29.243 64.700 75.700 CG2 THR 91 63.231 17.500 25.700 CG2 VAL 94 63.231 15.300 26.200 CG2 ILE 95 59.671 11.300 27.000 CD1 ILE 95 55.483 8.000 18.000 CG2 ILE 96 59.994 11.300 27.000 CD1 ILE 96 56.110 8.000 18.000 46 shifts outside expected range. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HB2 LEU 43 1.654 1.660 0.036 12 HB3 LYS+ 55 1.669 1.666 0.037 11 CA ARG+ 57 55.900 55.139 0.761 1 CB ARG+ 57 34.134 31.509 2.625 8 CG LEU 63 26.734 26.653 0.405 8 HN PHE 84 8.835 8.829 0.039 4 6 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 2595 3 -0.405 CG LEU 63 2648 1 0.037 HB3 LYS+ 55 3120 1 -0.036 HB2 LEU 43 3416 3 -2.625 CB ARG+ 57 3417 3 -2.625 CB ARG+ 57 3418 3 -2.625 CB ARG+ 57 3419 3 -2.625 CB ARG+ 57 3420 3 -2.625 CB ARG+ 57 3421 3 -2.625 CB ARG+ 57 3422 3 -2.625 CB ARG+ 57 3423 3 -2.625 CB ARG+ 57 3425 3 -0.761 CA ARG+ 57 3444 1 -0.039 HN PHE 84 13 deviations larger than tolerance. ------------------------------------------------------------ Peak list : n15no Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1049 chemical shifts. - peakcheck: read peaks n15no *** WARNING: Assignment of peak 1776 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1776. Peak list "n15no.peaks" read, 1151 peaks, 882 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks HA PRO 12 4.279 4.249 0.038 2 HA ALA 34 4.705 4.662 0.043 1 HB3 ASP- 44 3.626 3.593 0.033 1 HN TRP 50 9.699 9.704 0.035 10 HB3 TRP 50 3.315 3.274 0.052 2 HA MET 54 5.434 5.403 0.031 3 HB2 LYS+ 55 1.747 1.719 0.046 2 HB3 LYS+ 56 1.225 1.251 0.032 2 HA ARG+ 57 4.543 4.509 0.034 1 HA LEU 63 5.007 5.043 0.060 2 HA THR 64 4.771 4.740 0.056 2 HB THR 64 4.433 4.446 0.040 2 HN GLY 66 9.406 9.365 0.041 6 HA LEU 82 5.139 5.109 0.061 2 HE21 GLN 83 7.301 7.319 0.039 5 QD1 ILE 85 0.878 0.893 0.047 3 HA TYR 86 5.485 5.460 0.041 3 HB2 TYR 86 3.283 3.257 0.044 3 HB3 TYR 86 3.142 3.123 0.038 2 19 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 69 1 -0.036 HN GLY 66 69 2 -0.041 HN GLY 66 654 1 0.039 HE21 GLN 83 703 1 -0.044 HB2 TYR 86 1056 1 -0.043 HA ALA 34 1199 1 -0.031 HA MET 54 1214 1 -0.031 HA MET 54 1215 1 0.060 HA LEU 63 1231 1 0.032 HB3 LYS+ 56 1261 1 -0.046 HB2 LYS+ 55 1287 2 -0.041 HN GLY 66 1327 2 -0.041 HN GLY 66 1328 2 -0.041 HN GLY 66 1329 2 -0.041 HN GLY 66 1721 1 -0.034 HA ARG+ 57 1753 1 0.047 QD1 ILE 85 1761 1 -0.041 HA TYR 86 1774 1 -0.033 HB3 ASP- 44 1776 3 -882.442 N TYR 45 1777 1 0.035 HN TRP 50 1778 1 -0.052 HB3 TRP 50 1784 1 -0.056 HA THR 64 1785 1 0.040 HB THR 64 1809 1 -0.038 HB3 TYR 86 1817 1 -0.038 HA PRO 12 1818 1 -0.061 HA LEU 82 26 deviations larger than tolerance. ------------------------------------------------------------ Peak list : c13ar Proton list: at1g16640 - peakcheck: read prot at1g16640 unknown=warn Chemical shift list "at1g16640.prot" read, 1049 chemical shifts. - peakcheck: read peaks c13ar Peak list "c13ar.peaks" read, 302 peaks, 180 assignments. - peakcheck: atom shift check Atom Residue Shift Median Deviation Peaks QE PHE 9 6.124 6.160 0.036 5 HE3 TRP 50 8.113 8.134 0.031 9 HD1 TRP 67 6.391 6.356 0.035 8 HZ3 TRP 67 6.113 6.083 0.030 9 HH2 TRP 67 6.777 6.800 0.030 12 5 shifts with spread larger than tolerance. - peakcheck: peak deviations Peak Dim Deviation Atom Residue 10 1 -0.030 HZ3 TRP 67 10 2 -0.030 HZ3 TRP 67 15 1 -0.035 HD1 TRP 67 15 2 -0.035 HD1 TRP 67 65 1 0.031 HE3 TRP 50 83 2 -0.030 HZ3 TRP 67 86 2 -0.035 HD1 TRP 67 87 2 -0.035 HD1 TRP 67 88 2 -0.035 HD1 TRP 67 90 2 -0.035 HD1 TRP 67 92 2 -0.035 HD1 TRP 67 98 2 -0.030 HZ3 TRP 67 99 2 -0.030 HZ3 TRP 67 107 2 -0.030 HZ3 TRP 67 108 2 -0.030 HZ3 TRP 67 115 2 -0.035 HD1 TRP 67 245 1 0.030 HH2 TRP 67 267 2 0.036 QE PHE 9 271 2 0.036 QE PHE 9 308 2 0.036 QE PHE 9 310 2 0.036 QE PHE 9 21 deviations larger than tolerance. - at1g16640: read prot ./at1g16640.prot Chemical shift list "./at1g16640.prot" read, 1049 chemical shifts. - at1g16640: read peaks ./c13no.peaks assigned integrated *** WARNING: Inconsistent heavy atom assignment for peak 3425. Peak list "./c13no.peaks" read, 2255 peaks, 2255 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 2255 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks HB2 LEU 43 1.654 1.660 0.036 12 HB3 LYS+ 55 1.669 1.666 0.037 11 CA ARG+ 57 55.900 55.139 0.761 1 CB ARG+ 57 34.134 31.509 2.625 4 CG LEU 63 26.734 26.653 0.405 8 HN PHE 84 8.835 8.829 0.039 4 6 shifts with spread larger than tolerance. - at1g16640: caliba bb=3.5E+06 dmax=5.5 Calibration class: backbone 668 of 2255 peaks, 668 of 2255 assignments selected. Calibration function: 3.50E+06 * 1/d**6 564 upper limits added, 0 at lower, 6 at upper limit, average 3.90 A. Calibration class: side-chain 886 of 2255 peaks, 886 of 2255 assignments selected. 886 of 2255 peaks, 886 of 2255 assignments selected. Calibration function: 6.08E+05 * 1/d**4 663 upper limits added, 17 at lower, 161 at upper limit, average 4.89 A. Calibration class: methyl 701 of 2255 peaks, 701 of 2255 assignments selected. Calibration function: 2.03E+05 * 1/d**4 653 upper limits added, 12 at lower, 54 at upper limit, average 5.42 A. - at1g16640: write upl c13no_cal.upl Distance constraint file "c13no_cal.upl" written, 1880 upper limits, 1880 assignments. - at1g16640: distance delete 1880 distance constraints deleted. - at1g16640: read peaks ./n15no.peaks assigned integrated *** WARNING: Assignment of peak 1776 not found in chemical shift list. *** WARNING: Inconsistent heavy atom assignment for peak 1776. Peak list "./n15no.peaks" read, 882 peaks, 882 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 882 peaks set. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks HA PRO 12 4.279 4.249 0.038 2 HA ALA 34 4.705 4.662 0.043 1 HB3 ASP- 44 3.626 3.593 0.033 1 HN TRP 50 9.699 9.704 0.035 10 HB3 TRP 50 3.315 3.274 0.052 2 HA MET 54 5.434 5.403 0.031 3 HB2 LYS+ 55 1.747 1.719 0.046 2 HB3 LYS+ 56 1.225 1.251 0.032 2 HA ARG+ 57 4.543 4.509 0.034 1 HA LEU 63 5.007 5.043 0.060 2 HA THR 64 4.771 4.740 0.056 2 HB THR 64 4.433 4.446 0.040 2 HN GLY 66 9.406 9.365 0.041 6 HA LEU 82 5.139 5.109 0.061 2 HE21 GLN 83 7.301 7.319 0.039 5 QD1 ILE 85 0.878 0.893 0.047 3 HA TYR 86 5.485 5.460 0.041 3 HB2 TYR 86 3.283 3.257 0.044 3 HB3 TYR 86 3.142 3.123 0.038 2 19 shifts with spread larger than tolerance. - at1g16640: caliba bb=7.0E+06 dmax=5.5 Calibration class: backbone 574 of 882 peaks, 574 of 882 assignments selected. Calibration function: 7.00E+06 * 1/d**6 485 upper limits added, 0 at lower, 0 at upper limit, average 4.03 A. Calibration class: side-chain 190 of 882 peaks, 190 of 882 assignments selected. 190 of 882 peaks, 190 of 882 assignments selected. Calibration function: 1.22E+06 * 1/d**4 178 upper limits added, 2 at lower, 103 at upper limit, average 5.61 A. Calibration class: methyl 118 of 882 peaks, 118 of 882 assignments selected. Calibration function: 4.05E+05 * 1/d**4 118 upper limits added, 0 at lower, 38 at upper limit, average 6.02 A. - at1g16640: write upl n15no_cal.upl Distance constraint file "n15no_cal.upl" written, 781 upper limits, 781 assignments. - at1g16640: distance delete 781 distance constraints deleted. - at1g16640: atom shift check Atom Residue Shift Median Deviation Peaks HA PRO 12 4.279 4.249 0.038 2 HA ALA 34 4.705 4.662 0.043 1 HB3 ASP- 44 3.626 3.593 0.033 1 HN TRP 50 9.699 9.704 0.035 10 HB3 TRP 50 3.315 3.274 0.052 2 HA MET 54 5.434 5.403 0.031 3 HB2 LYS+ 55 1.747 1.719 0.046 2 HB3 LYS+ 56 1.225 1.251 0.032 2 HA ARG+ 57 4.543 4.509 0.034 1 HA LEU 63 5.007 5.043 0.060 2 HA THR 64 4.771 4.740 0.056 2 HB THR 64 4.433 4.446 0.040 2 HN GLY 66 9.406 9.365 0.041 6 HA LEU 82 5.139 5.109 0.061 2 HE21 GLN 83 7.301 7.319 0.039 5 QD1 ILE 85 0.878 0.893 0.047 3 HA TYR 86 5.485 5.460 0.041 3 HB2 TYR 86 3.283 3.257 0.044 3 HB3 TYR 86 3.142 3.123 0.038 2 19 shifts with spread larger than tolerance. - at1g16640: read peaks ./c13ar.peaks assigned integrated Peak list "./c13ar.peaks" read, 180 peaks, 180 assignments. - at1g16640: peaks set volume=abs(volume) Volume of 180 peaks set. - at1g16640: caliba bb=1.0E+06 dmax=5.5 Calibration class: backbone 0 of 180 peaks, 0 of 180 assignments selected. Calibration function: 1.00E+06 * 1/d**6 0 upper limits added. Calibration class: side-chain 147 of 180 peaks, 147 of 180 assignments selected. 147 of 180 peaks, 147 of 180 assignments selected. Calibration function: 1.74E+05 * 1/d**4 117 upper limits added, 0 at lower, 0 at upper limit, average 5.76 A. Calibration class: methyl 33 of 180 peaks, 33 of 180 assignments selected. Calibration function: 5.79E+04 * 1/d**4 33 upper limits added, 0 at lower, 0 at upper limit, average 6.02 A. - at1g16640: write upl c13ar_cal.upl Distance constraint file "c13ar_cal.upl" written, 150 upper limits, 150 assignments. - at1g16640: distance delete 150 distance constraints deleted. - at1g16640: read upl c13no_cal.upl Distance constraint file "c13no_cal.upl" read, 1880 upper limits, 1880 assignments. - at1g16640: read upl n15no_cal.upl append Distance constraint file "n15no_cal.upl" read, 781 upper limits, 781 assignments. - at1g16640: read upl c13ar_cal.upl append Distance constraint file "c13ar_cal.upl" read, 150 upper limits, 150 assignments. - at1g16640: distance modify Number of modified constraints: 1318 - at1g16640: distance check Distance constraint Score Upper HA MET 10 - HA GLN 83 6.00 Upper HA ILE 14 - HA ASP- 78 4.00 Upper HA GLU- 68 - HN LYS+ 72 18.75 Upper HA SER 15 - HN ASP- 78 4.50 Upper HN ILE 14 - HB3 SER 18 10.75 Upper HA GLU- 23 - HN LEU 63 10.25 Upper HA THR 39 - HN MET 54 4.50 Upper HA ASP- 41 - HA THR 51 7.50 Upper HA LEU 42 - HN PHE 92 24.50 Upper HA GLU- 23 - HA PHE 62 9.75 Upper QB GLU- 68 - HN LYS+ 72 18.75 Upper HN LEU 43 - HA TYR 93 25.50 Upper HA TYR 86 - HA PHE 92 5.00 Upper HB2 ASP- 44 - HN ARG+ 48 2.75 Upper HB3 ASP- 44 - HN ARG+ 48 2.75 Upper HA LYS+ 56 - HA VAL 61 20.50 Upper HA MET 54 - HA LEU 63 16.00 Upper HA GLN 8 - HA ILE 85 18.25 Upper HA MET 10 - HN PHE 84 5.25 Upper HA PRO 12 - HA TYR 81 4.75 Upper QB LYS+ 80 - QD TYR 97 3.00 Upper HB2 SER 21 - HA THR 64 7.00 Upper HB3 SER 21 - HA THR 64 7.00 Upper HB3 SER 21 - QB PHE 62 4.50 Upper HB2 SER 21 - QB PHE 62 4.50 Upper HB3 LEU 22 - HB3 LEU 63 13.75 Upper HB3 LEU 22 - HB2 LEU 63 13.75 Upper HB2 LEU 22 - HB3 LEU 63 13.75 Upper HB2 LEU 22 - HB2 LEU 63 13.75 Upper QE LYS+ 11 - HG LEU 22 7.00 Upper HG LEU 22 - HH2 TRP 67 14.00 Upper HA GLU- 23 - QD PHE 62 9.75 Upper QD PHE 9 - HD3 PRO 25 4.00 Upper QD PHE 9 - HD2 PRO 25 4.00 Upper HD3 PRO 33 - HE2 LYS+ 56 5.00 Upper HB2 ASP- 41 - HA THR 91 13.75 Upper HB3 ASP- 41 - HA THR 91 13.75 Upper HB3 LEU 43 - HA TYR 93 25.50 Upper HG LEU 43 - QB SER 49 8.75 Upper HB3 ARG+ 53 - HN VAL 65 4.25 Upper HB2 ARG+ 53 - HN VAL 65 4.25 Upper HA MET 54 - HG LEU 63 16.00 Upper HB2 LYS+ 55 - QB PHE 62 17.75 Upper HD2 PRO 33 - HE2 LYS+ 56 5.00 Upper HD2 PRO 33 - HE3 LYS+ 56 5.00 Upper HN ILE 24 - HB VAL 61 6.25 Upper HB3 LYS+ 55 - QB PHE 62 17.75 Upper QB GLU- 68 - QE LYS+ 72 18.75 Upper HA LYS+ 20 - QB GLU- 68 4.00 Upper HG3 GLU- 68 - HG3 LYS+ 72 18.75 Upper HA LYS+ 20 - HG3 GLU- 68 4.00 Upper HG2 GLU- 68 - HG3 LYS+ 72 18.75 Upper HA LYS+ 20 - HG2 GLU- 68 4.00 Upper HD1 TRP 50 - HA PHE 70 8.50 Upper HA VAL 71 - HG LEU 76 8.25 Upper QD PHE 70 - HB3 ASN 74 4.50 Upper QD PHE 70 - HB2 ASN 74 4.50 Upper QE PHE 70 - HG LEU 76 5.75 Upper HB2 PHE 84 - QD PHE 92 8.25 Upper HB3 PHE 84 - QD PHE 92 8.25 Upper HA LEU 42 - HB3 PHE 92 24.50 Upper HA LEU 42 - HB2 PHE 92 24.50 Upper HN ILE 85 - HB3 TYR 93 17.50 Upper HN ILE 85 - HB2 TYR 93 17.50 Upper QE PHE 84 - HB VAL 94 8.50 Upper HB3 GLN 83 - HB ILE 95 11.75 Upper HB2 GLN 83 - HB ILE 95 11.75 Upper QE TYR 45 - HG13 ILE 95 6.25 Upper HB ILE 85 - HB3 TYR 93 17.50 Upper HB ILE 85 - HB2 TYR 93 17.50 Upper HB2 LEU 43 - HA TYR 93 25.50 Upper HA ASP- 44 - HB VAL 94 7.75 Upper QG2 VAL 7 - HG3 ARG+ 88 11.00 Upper HA GLN 8 - QG2 ILE 85 18.25 Upper HB2 GLN 8 - QG2 ILE 85 18.25 Upper QG2 VAL 7 - HB3 TYR 86 14.75 Upper QG1 VAL 7 - HB3 TYR 86 14.75 Upper QG2 VAL 7 - QD TYR 31 6.00 Upper QG2 VAL 7 - QE TYR 31 6.00 Upper QG1 VAL 7 - QD TYR 31 6.00 Upper QG1 VAL 7 - QE TYR 31 6.00 Upper QE MET 10 - HA GLN 83 6.00 Upper QE MET 10 - QE TYR 97 1.00 Upper HB3 PHE 13 - QD1 LEU 82 9.75 Upper HB3 GLN 8 - QG2 ILE 85 18.25 Upper QG2 ILE 14 - QB ASP- 78 4.00 Upper QD1 ILE 14 - QB ASP- 78 4.00 Upper QD LYS+ 11 - QD1 LEU 22 7.00 Upper QE LYS+ 11 - QD1 LEU 22 7.00 Upper QD LYS+ 11 - QD2 LEU 22 7.00 Upper QE LYS+ 11 - QD2 LEU 22 7.00 Upper QD1 LEU 22 - HZ2 TRP 67 14.00 Upper QD2 LEU 22 - HZ3 TRP 67 14.00 Upper QD2 LEU 22 - QE PHE 84 2.00 Upper QD2 LEU 22 - HZ2 TRP 67 14.00 Upper QD1 ILE 24 - HG LEU 63 5.75 Upper QE PHE 9 - QG2 ILE 24 3.00 Upper QG2 ILE 24 - QD PHE 32 3.50 Upper QG2 ILE 24 - HN PHE 28 8.00 Upper QE PHE 9 - QD1 ILE 24 3.00 Upper QD1 ILE 24 - QE PHE 32 3.50 Upper QD1 ILE 24 - HN LEU 63 5.75 Upper QD1 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 LEU 26 - HN LYS+ 60 8.00 Upper QG2 ILE 24 - HB3 PHE 28 8.00 Upper QG2 ILE 24 - HB2 PHE 28 8.00 Upper HD3 PRO 37 - QE MET 54 9.50 Upper HB2 PRO 37 - QE MET 54 9.50 Upper HB3 PRO 37 - QE MET 54 9.50 Upper QD1 ILE 38 - QG LYS+ 55 4.25 Upper QD1 ILE 38 - HA LYS+ 55 4.25 Upper QG2 THR 39 - QD ARG+ 53 5.00 Upper QG2 THR 39 - HA ARG+ 53 5.00 Upper QG1 VAL 40 - HB2 ARG+ 90 8.00 Upper HB2 ASP- 41 - QG2 THR 91 13.75 Upper HB3 ASP- 41 - QG2 THR 91 13.75 Upper HB2 LEU 42 - QG2 VAL 94 17.00 Upper HB3 LEU 42 - QG2 VAL 94 17.00 Upper QD1 LEU 42 - QG2 VAL 94 17.00 Upper QD1 LEU 42 - QG1 VAL 52 9.50 Upper QD2 LEU 42 - QG2 VAL 94 17.00 Upper QD2 LEU 42 - QG2 VAL 52 9.50 Upper QD2 LEU 42 - HB3 PHE 92 24.50 Upper QD2 LEU 42 - HB2 PHE 92 24.50 Upper QD1 LEU 42 - HB2 PHE 92 24.50 Upper QD1 LEU 42 - HZ3 TRP 67 6.00 Upper QD1 LEU 42 - HE3 TRP 67 6.00 Upper QD2 LEU 42 - HZ3 TRP 67 6.00 Upper QD2 LEU 42 - QE PHE 84 2.00 Upper QD2 LEU 42 - HE3 TRP 67 6.00 Upper QD2 LEU 42 - QD PHE 92 24.50 Upper QD1 LEU 43 - QB SER 49 8.75 Upper QD2 LEU 43 - QB SER 49 8.75 Upper QD1 LEU 43 - QE TYR 93 25.50 Upper QD1 LEU 43 - QD TYR 93 25.50 Upper QD1 LEU 43 - HN TRP 50 8.75 Upper QD2 LEU 43 - QE TYR 93 25.50 Upper QD2 LEU 43 - QD TYR 93 25.50 Upper QG1 VAL 7 - HD3 ARG+ 88 11.00 Upper QG2 VAL 7 - HD3 ARG+ 88 11.00 Upper HA ASP- 41 - QG2 THR 51 7.50 Upper HN VAL 40 - QG2 THR 51 3.75 Upper QG1 VAL 52 - HN TRP 67 15.50 Upper QG2 VAL 52 - HN TRP 67 15.50 Upper QG2 VAL 52 - HE3 TRP 67 15.50 Upper QG2 VAL 52 - HA1 GLY 66 11.75 Upper QG2 VAL 52 - QD1 LEU 63 11.00 Upper QD1 LEU 42 - QG2 VAL 52 9.50 Upper HG LEU 42 - QG2 VAL 52 9.50 Upper QG2 VAL 52 - HB3 TRP 67 15.50 Upper QG2 VAL 52 - HA2 GLY 66 11.75 Upper QG2 VAL 52 - HA TRP 67 15.50 Upper QG1 VAL 52 - HA TRP 67 15.50 Upper QG1 VAL 52 - HB2 TRP 67 15.50 Upper QG1 VAL 52 - HB3 TRP 67 15.50 Upper HG LEU 42 - QG1 VAL 52 9.50 Upper QG1 VAL 52 - QD1 LEU 63 11.00 Upper QG1 VAL 52 - QD2 LEU 63 11.00 Upper HB VAL 52 - QD1 LEU 63 11.00 Upper HB VAL 52 - QD2 LEU 63 11.00 Upper HG2 PRO 37 - QE MET 54 9.50 Upper QB PHE 32 - QE MET 54 2.00 Upper HD2 PRO 37 - QE MET 54 9.50 Upper HA MET 54 - QG2 THR 64 13.00 Upper HG3 MET 54 - QD2 LEU 63 16.00 Upper HG2 MET 54 - QD2 LEU 63 16.00 Upper HG2 MET 54 - QG1 VAL 61 10.75 Upper QE PHE 32 - QE MET 54 2.00 Upper QD PHE 36 - QE MET 54 4.75 Upper QE MET 54 - HN PHE 62 13.25 Upper HB3 LYS+ 55 - QG2 THR 64 12.00 Upper HB2 LYS+ 55 - QG2 THR 64 12.00 Upper HD3 LYS+ 56 - QG2 VAL 61 20.50 Upper HD2 LYS+ 56 - QG2 VAL 61 20.50 Upper HE3 LYS+ 56 - QG2 VAL 61 20.50 Upper QD2 LEU 26 - HB3 GLU- 59 8.00 Upper QD2 LEU 26 - HB2 GLU- 59 8.00 Upper QD1 ILE 24 - QG2 VAL 61 6.25 Upper QD1 ILE 24 - QG1 VAL 61 6.25 Upper QE MET 54 - QG1 VAL 61 10.75 Upper QE MET 54 - QG2 VAL 61 10.75 Upper HG3 MET 54 - QG2 VAL 61 10.75 Upper HE2 LYS+ 56 - QG2 VAL 61 20.50 Upper HA LYS+ 56 - QG2 VAL 61 20.50 Upper HG3 MET 54 - QG1 VAL 61 10.75 Upper HA LYS+ 56 - QG1 VAL 61 20.50 Upper HD22 ASN 29 - QG2 VAL 61 5.00 Upper QE PHE 32 - QG2 VAL 61 5.00 Upper HD21 ASN 29 - QG2 VAL 61 5.00 Upper QD PHE 32 - QG2 VAL 61 5.00 Upper HN LYS+ 55 - QG1 VAL 61 18.75 Upper HG3 MET 54 - QD1 LEU 63 16.00 Upper HN MET 54 - QG2 THR 64 13.00 Upper HE1 TRP 67 - QG1 VAL 71 13.75 Upper HB3 ASN 74 - QD1 ILE 96 4.00 Upper QD2 LEU 76 - QD2 LEU 82 5.50 Upper QD2 LEU 76 - QD1 LEU 82 5.50 Upper QD2 LEU 76 - QG LYS+ 80 4.50 Upper HA VAL 71 - QD2 LEU 76 8.25 Upper QD1 LEU 76 - QD1 ILE 96 5.00 Upper QD1 LEU 76 - QD2 LEU 82 5.50 Upper QD1 LEU 76 - QD1 LEU 82 5.50 Upper QD1 LEU 76 - QG LYS+ 80 4.50 Upper HA VAL 71 - QD1 LEU 76 8.25 Upper QD1 LEU 22 - HB2 LEU 82 10.50 Upper QD1 LEU 22 - HB3 LEU 82 10.50 Upper QD1 LEU 22 - QD1 LEU 82 10.50 Upper QD2 LEU 22 - QD1 LEU 82 10.50 Upper HB2 PHE 13 - QD1 LEU 82 9.75 Upper HZ3 TRP 67 - QD1 LEU 82 9.00 Upper HH2 TRP 67 - QD1 LEU 82 9.00 Upper HZ2 TRP 67 - QD1 LEU 82 9.00 Upper HH2 TRP 67 - QD2 LEU 82 9.00 Upper HZ2 TRP 67 - QD2 LEU 82 9.00 Upper QG GLN 8 - QG2 ILE 85 18.25 Upper QG2 ILE 85 - QD TYR 93 17.50 Upper HG LEU 43 - QG2 THR 91 6.75 Upper HN ASP- 41 - QG2 THR 91 13.75 Upper QD1 ILE 85 - HB3 TYR 93 17.50 Upper QD1 ILE 85 - HB2 TYR 93 17.50 Upper QG1 VAL 7 - HG3 ARG+ 88 11.00 Upper QD TYR 45 - QD1 ILE 95 6.25 Upper HN GLN 83 - QD1 ILE 95 11.75 Upper QD2 LEU 76 - QD1 ILE 96 5.00 Upper QD2 LEU 82 - QD1 ILE 96 10.25 Upper QD1 LEU 82 - QD1 ILE 96 10.25 Upper HB2 ASN 74 - QD1 ILE 96 4.00 Upper HA ASN 74 - QD1 ILE 96 4.00 Upper QD PHE 70 - QD1 ILE 96 1.00 Upper QE PHE 70 - QD1 ILE 96 1.00 Upper HG3 PRO 37 - QE MET 54 9.50 Upper QG2 VAL 7 - HD2 ARG+ 88 11.00 Upper QG1 VAL 7 - HD2 ARG+ 88 11.00 Upper QG1 VAL 40 - HB3 ARG+ 90 8.00 Upper QG2 VAL 7 - HG2 ARG+ 88 11.00 Upper QG2 ILE 85 - HB2 TYR 93 17.50 Upper QG2 ILE 85 - HB3 TYR 93 17.50 Upper QE PHE 13 - QG2 VAL 71 5.00 Upper QD PHE 13 - QG2 VAL 71 5.00 Upper QE PHE 13 - QG1 VAL 71 5.00 Upper QD PHE 13 - QG1 VAL 71 5.00 Upper HN VAL 7 - HN TYR 86 14.75 Upper HN GLN 8 - HN TYR 86 14.75 Upper HN PHE 9 - HN TYR 86 5.25 Upper HN PHE 9 - HA ILE 85 10.25 Upper HN LEU 43 - HN PHE 92 19.50 Upper HN PHE 13 - HA TYR 81 6.25 Upper HN ILE 14 - HN SER 18 10.75 Upper HN ILE 14 - HB2 SER 18 10.75 Upper HN ASP- 41 - HA THR 91 13.75 Upper HA SER 15 - HN SER 19 5.00 Upper QB SER 15 - HN SER 19 5.00 Upper HN LEU 22 - HA PHE 62 8.75 Upper HN LEU 22 - HA THR 64 8.50 Upper HN ILE 24 - HN LEU 63 5.75 Upper HN ILE 24 - HA PHE 62 8.25 Upper HN VAL 40 - HN MET 54 3.75 Upper HN LEU 42 - HA THR 51 9.50 Upper HN LEU 43 - HN VAL 94 16.50 Upper HN VAL 40 - HN VAL 52 6.25 Upper HN LYS+ 55 - HN PHE 62 17.75 Upper HN LYS+ 55 - HN THR 64 12.00 Upper HN LYS+ 55 - HA LEU 63 14.75 Upper HN LEU 22 - HN LEU 63 13.75 Upper HA MET 54 - HN THR 64 13.00 Upper HA VAL 52 - HN TRP 67 15.50 Upper HA ASN 69 - HN ASP- 73 7.75 Upper HN SER 15 - HN ASP- 78 4.50 Upper HN TYR 81 - HN TYR 97 5.25 Upper HN TYR 81 - HA ILE 96 5.50 Upper HN LYS+ 11 - HN LEU 82 5.00 Upper HA GLN 8 - HN TYR 86 14.75 Upper HN GLN 83 - HN ILE 95 11.75 Upper HN ASP- 87 - HN THR 91 0.75 Upper HN PHE 9 - HN PHE 84 9.00 Upper HN ILE 85 - HA VAL 94 9.00 Upper HA TYR 86 - HN TYR 93 8.50 Upper HN ASP- 87 - HA PHE 92 1.25 Upper HN ASP- 44 - HN TRP 50 3.25 Upper HA ASP- 41 - HN VAL 52 8.50 Upper HA LYS+ 56 - HN PHE 62 13.75 Upper HA SER 21 - HN VAL 65 2.50 Upper HA PRO 12 - HN LEU 82 7.75 Upper HN LYS+ 11 - HA GLN 83 4.25 Upper HN VAL 7 - HB3 TYR 86 14.75 Upper HN VAL 7 - HB2 TYR 86 14.75 Upper HN PHE 9 - HB2 PHE 84 9.00 Upper HN PHE 9 - HB3 PHE 84 9.00 Upper HN SER 15 - QB ASP- 78 4.50 Upper HN LYS+ 20 - HD1 TRP 67 4.50 Upper HN SER 21 - HE1 TRP 67 11.25 Upper HN SER 21 - HD1 TRP 67 11.25 Upper HN LEU 22 - QD PHE 62 8.75 Upper HN LEU 22 - HD1 TRP 67 14.00 Upper HN LEU 22 - HB2 LEU 63 13.75 Upper HN LEU 22 - HB3 LEU 63 13.75 Upper HN GLU- 23 - QD PHE 62 9.75 Upper HN ILE 24 - QD PHE 62 8.25 Upper HN VAL 40 - HB VAL 52 6.25 Upper HN LEU 42 - HB2 TRP 50 9.25 Upper HN LEU 42 - QD PHE 92 24.50 Upper HN LEU 43 - QD TYR 93 25.50 Upper HN ASP- 44 - QE TYR 93 10.00 Upper HN ASP- 44 - QB SER 49 4.75 Upper HE1 TRP 50 - HA ASP- 73 1.00 Upper HE1 TRP 50 - HA PHE 70 8.50 Upper HN LYS+ 55 - QB PHE 62 17.75 Upper HN LYS+ 55 - HG LEU 63 14.75 Upper QE PHE 36 - HN LYS+ 56 3.25 Upper HB ILE 24 - HN LEU 63 5.75 Upper HA SER 18 - HE1 TRP 67 4.00 Upper HA LEU 22 - HE1 TRP 67 14.00 Upper HA SER 21 - HE1 TRP 67 11.25 Upper QD PHE 70 - HN ASN 74 4.50 Upper HD1 TRP 50 - HN PHE 70 8.50 Upper QB SER 15 - HN ASP- 78 4.50 Upper QB MET 10 - HN PHE 84 5.25 Upper QG GLN 8 - HN TYR 86 14.75 Upper HB ILE 85 - HN TYR 93 17.50 Upper HE1 TRP 50 - HN ASP- 73 1.00 Upper HN GLN 83 - HB ILE 95 11.75 Upper HN LEU 42 - HB3 TRP 50 9.25 Upper HB VAL 7 - HN TYR 86 14.75 Upper HN VAL 7 - QG2 ILE 85 12.25 Upper HN GLN 8 - QG2 ILE 85 18.25 Upper HE21 GLN 8 - QD1 ILE 85 18.25 Upper HE21 GLN 8 - QG2 ILE 85 18.25 Upper HE22 GLN 8 - QD1 ILE 85 18.25 Upper HE22 GLN 8 - QG2 ILE 85 18.25 Upper HN PHE 13 - QD1 LEU 82 9.75 Upper HN PHE 13 - QD2 LEU 82 9.75 Upper QG2 ILE 14 - HN SER 18 10.75 Upper QD2 LEU 43 - HN TRP 50 8.75 Upper QG2 THR 39 - HN MET 54 4.50 Upper HN LYS+ 55 - QG2 VAL 61 18.75 Upper HN LYS+ 55 - QG2 THR 64 12.00 Upper QD1 ILE 24 - HN PHE 62 8.25 Upper QD2 LEU 26 - HN LYS+ 60 8.00 Upper HE1 TRP 67 - QG2 VAL 71 13.75 Upper HN ASN 74 - QD1 ILE 96 4.00 Upper HN TYR 81 - QG2 ILE 96 5.50 Upper HN LEU 22 - QG2 THR 64 8.50 Upper HD1 TRP 50 - HB3 ASN 69 9.00 Upper HD1 TRP 50 - HB2 ASN 69 9.00 Upper HD1 TRP 50 - QD PHE 70 8.50 Upper HD1 TRP 50 - HA ASN 69 9.00 Upper HE3 TRP 50 - QE PHE 70 8.50 Upper HE3 TRP 50 - QD PHE 70 8.50 Upper HB2 LEU 42 - HE3 TRP 50 9.25 Upper HB3 LEU 42 - HE3 TRP 50 9.25 Upper HA LYS+ 20 - HD1 TRP 67 4.50 Upper HG LEU 43 - QD TYR 93 25.50 Upper HB ILE 85 - QD TYR 93 17.50 Upper HG LEU 43 - QE TYR 93 25.50 Upper HN ASP- 44 - QD TYR 93 10.00 Upper HA LYS+ 80 - QD TYR 97 3.00 Upper HN GLN 83 - QE TYR 97 7.25 Upper HA GLN 83 - QE TYR 97 7.25 Upper HB2 GLN 83 - QE TYR 97 7.25 Upper HB3 GLN 83 - QE TYR 97 7.25 Upper QD PHE 84 - QD PHE 92 8.25 Upper HA LEU 42 - QD PHE 92 24.50 Upper HB2 LEU 42 - QD PHE 92 24.50 Upper HB3 LEU 42 - QD PHE 92 24.50 Upper QE TYR 45 - HG12 ILE 95 6.25 Upper HA TYR 81 - QE TYR 97 5.25 Upper QE PHE 9 - QD PHE 32 1.00 Upper HB2 SER 18 - HZ2 TRP 67 4.00 Upper HZ2 TRP 67 - HB VAL 71 13.75 Upper HB3 SER 18 - HZ2 TRP 67 4.00 Upper QE PHE 9 - QE PHE 32 1.00 Upper QD PHE 84 - HN PHE 92 8.25 Upper QG1 VAL 52 - HE3 TRP 67 15.50 Upper QD1 LEU 22 - HZ3 TRP 67 14.00 Upper HZ3 TRP 67 - QD2 LEU 82 9.00 Upper QG2 ILE 85 - QE TYR 93 17.50 Upper QG1 VAL 40 - QD PHE 92 4.00 Upper QG2 VAL 40 - QD PHE 92 4.00 Upper QD1 LEU 42 - QD PHE 92 24.50 Upper QE TYR 45 - QD1 ILE 95 6.25 Upper QD TYR 45 - QG2 ILE 95 6.25 Upper QD PHE 32 - QG1 VAL 61 5.00 Upper QD PHE 32 - QE MET 54 2.00 Upper QG2 ILE 24 - QE PHE 32 3.50 Upper QE PHE 32 - QG1 VAL 61 5.00 Upper QG2 ILE 24 - QD PHE 28 8.00 Upper QD1 LEU 22 - QE PHE 84 2.00 Upper QD1 LEU 42 - QE PHE 84 2.00 Upper QQG VAL 7 - QB TYR 31 6.00 Upper QQG VAL 7 - QD TYR 31 6.00 Upper QQG VAL 7 - QE TYR 31 6.00 Upper QQG VAL 7 - HN TYR 86 14.75 Upper QQG VAL 7 - QB TYR 86 14.75 Upper QG1 VAL 7 - HB2 TYR 86 14.75 Upper QG2 VAL 7 - HB2 TYR 86 14.75 Upper QQG VAL 7 - HN ASP- 87 11.25 Upper QQG VAL 7 - HA ARG+ 88 11.00 Upper QQG VAL 7 - QG ARG+ 88 11.00 Upper QG1 VAL 7 - HG2 ARG+ 88 11.00 Upper QQG VAL 7 - QD ARG+ 88 11.00 Upper QQG VAL 7 - HN ASP- 89 5.50 Upper QB GLN 8 - HA ILE 85 18.25 Upper QB GLN 8 - QG2 ILE 85 18.25 Upper QE2 GLN 8 - QG1 ILE 85 18.25 Upper HN PHE 9 - QE2 GLN 83 4.00 Upper HN PHE 9 - QB PHE 84 9.00 Upper QD PHE 9 - QD PRO 25 4.00 Upper QE PHE 9 - QD PRO 25 4.00 Upper QG MET 10 - HA GLN 83 6.00 Upper QG MET 10 - QE TYR 97 1.00 Upper HN LYS+ 11 - QQD LEU 22 7.00 Upper HN LYS+ 11 - QB LEU 82 5.00 Upper HN LYS+ 11 - QQD LEU 82 5.00 Upper QB LYS+ 11 - QQD LEU 82 5.00 Upper QD LYS+ 11 - QQD LEU 22 7.00 Upper QE LYS+ 11 - QQD LEU 22 7.00 Upper HN PHE 13 - QB TYR 81 6.25 Upper HA PHE 13 - QQD LEU 82 9.75 Upper QB PHE 13 - HG LEU 82 9.75 Upper QB PHE 13 - QQD LEU 82 9.75 Upper HB2 PHE 13 - QD2 LEU 82 9.75 Upper HB3 PHE 13 - QD2 LEU 82 9.75 Upper QD PHE 13 - QQG VAL 71 5.00 Upper QE PHE 13 - QQG VAL 71 5.00 Upper HN ILE 14 - QB SER 18 10.75 Upper HN ILE 14 - QB GLU- 23 1.00 Upper HN ILE 14 - QG GLU- 23 1.00 Upper QB SER 18 - HE1 TRP 67 4.00 Upper QB SER 18 - HZ2 TRP 67 4.00 Upper HN SER 19 - QQG VAL 71 1.00 Upper HA SER 19 - QQG VAL 71 1.00 Upper QB SER 21 - HA THR 64 7.00 Upper QB SER 21 - QG2 THR 64 7.00 Upper QB SER 21 - HD1 TRP 67 11.25 Upper HN LEU 22 - QQD LEU 63 13.75 Upper HN LEU 22 - QB TRP 67 14.00 Upper QB LEU 22 - HN LEU 63 13.75 Upper QB LEU 22 - QQD LEU 63 13.75 Upper QB LEU 22 - HE1 TRP 67 14.00 Upper QQD LEU 22 - HE1 TRP 67 14.00 Upper QQD LEU 22 - HZ3 TRP 67 14.00 Upper QQD LEU 22 - HZ2 TRP 67 14.00 Upper QQD LEU 22 - HH2 TRP 67 14.00 Upper QQD LEU 22 - QB LEU 82 10.50 Upper QD2 LEU 22 - HB2 LEU 82 10.50 Upper QD2 LEU 22 - HB3 LEU 82 10.50 Upper QQD LEU 22 - HG LEU 82 10.50 Upper QQD LEU 22 - QQD LEU 82 10.50 Upper QD1 LEU 22 - QD2 LEU 82 10.50 Upper QD2 LEU 22 - QD2 LEU 82 10.50 Upper QQD LEU 22 - QE PHE 84 2.00 Upper HN GLU- 23 - QQD LEU 82 5.50 Upper QG2 ILE 24 - QB PHE 28 8.00 Upper QG1 ILE 24 - QE PHE 32 3.50 Upper QG1 ILE 24 - QQG VAL 61 6.25 Upper QD1 ILE 24 - QQG VAL 61 6.25 Upper QB PRO 25 - HN ASN 29 9.75 Upper QD PRO 25 - QE PHE 32 2.00 Upper HG LEU 26 - QE LYS+ 60 8.00 Upper QQD LEU 26 - QB GLU- 59 8.00 Upper QD1 LEU 26 - HB3 GLU- 59 8.00 Upper QQD LEU 26 - QG GLU- 59 8.00 Upper QQD LEU 26 - HN LYS+ 60 8.00 Upper QQD LEU 26 - HA LYS+ 60 8.00 Upper QQD LEU 26 - QE LYS+ 60 8.00 Upper QB ASN 29 - QQG VAL 61 5.00 Upper QD2 ASN 29 - QQG VAL 61 5.00 Upper HD21 ASN 29 - QG1 VAL 61 5.00 Upper HD22 ASN 29 - QG1 VAL 61 5.00 Upper QD TYR 31 - QD ARG+ 88 1.00 Upper QE TYR 31 - QD ARG+ 88 1.00 Upper QD PHE 32 - QD PRO 37 0.00 Upper QD PHE 32 - QQG VAL 61 5.00 Upper QE PHE 32 - QQG VAL 61 5.00 Upper QG PRO 33 - QE LYS+ 56 5.00 Upper QD PRO 33 - QE LYS+ 56 5.00 Upper HD3 PRO 33 - HE3 LYS+ 56 5.00 Upper QB PHE 36 - QB LYS+ 56 3.25 Upper QD PHE 36 - QG LYS+ 56 3.25 Upper QD PHE 36 - QE LYS+ 56 3.25 Upper QB PRO 37 - QE MET 54 9.50 Upper QG PRO 37 - QE MET 54 9.50 Upper QG PRO 37 - HA LYS+ 55 6.75 Upper QD PRO 37 - QE MET 54 9.50 Upper QG2 THR 39 - QG ARG+ 53 5.00 Upper HN VAL 40 - QQG VAL 52 6.25 Upper QQG VAL 40 - HN VAL 52 6.25 Upper QQG VAL 40 - HB VAL 52 6.25 Upper QQG VAL 40 - HN MET 54 3.75 Upper QQG VAL 40 - QB MET 54 3.75 Upper QQG VAL 40 - HA ARG+ 90 8.00 Upper QQG VAL 40 - QB ARG+ 90 8.00 Upper QG2 VAL 40 - HB2 ARG+ 90 8.00 Upper QG2 VAL 40 - HB3 ARG+ 90 8.00 Upper QQG VAL 40 - HE ARG+ 90 8.00 Upper QQG VAL 40 - QD PHE 92 4.00 Upper QB ASP- 41 - HA THR 91 13.75 Upper QB ASP- 41 - QG2 THR 91 13.75 Upper QB LEU 42 - HA SER 49 6.25 Upper QB LEU 42 - HN TRP 50 9.25 Upper QB LEU 42 - HE3 TRP 50 9.25 Upper QB LEU 42 - QD PHE 92 24.50 Upper QB LEU 42 - QQG VAL 94 17.00 Upper HB2 LEU 42 - QG1 VAL 94 17.00 Upper HB3 LEU 42 - QG1 VAL 94 17.00 Upper HG LEU 42 - QQG VAL 52 9.50 Upper HG LEU 42 - QQG VAL 94 17.00 Upper QQD LEU 42 - HB VAL 52 9.50 Upper QQD LEU 42 - QQG VAL 52 9.50 Upper QD2 LEU 42 - QG1 VAL 52 9.50 Upper QQD LEU 42 - HE3 TRP 67 6.00 Upper QQD LEU 42 - HZ3 TRP 67 6.00 Upper QQD LEU 42 - HH2 TRP 67 6.00 Upper QQD LEU 42 - QE PHE 84 2.00 Upper QQD LEU 42 - HN PHE 92 24.50 Upper QQD LEU 42 - QB PHE 92 24.50 Upper QD1 LEU 42 - HB3 PHE 92 24.50 Upper QQD LEU 42 - QD PHE 92 24.50 Upper QQD LEU 42 - HN TYR 93 24.00 Upper QQD LEU 42 - QD TYR 93 24.00 Upper QQD LEU 42 - HN VAL 94 17.00 Upper QQD LEU 42 - QQG VAL 94 17.00 Upper QD1 LEU 42 - QG1 VAL 94 17.00 Upper QD2 LEU 42 - QG1 VAL 94 17.00 Upper HN LEU 43 - QB PHE 92 19.50 Upper HN LEU 43 - QQG VAL 94 16.50 Upper QB LEU 43 - HA TYR 93 25.50 Upper QB LEU 43 - QD TYR 93 25.50 Upper QB LEU 43 - HN VAL 94 16.50 Upper QQD LEU 43 - HA SER 49 8.75 Upper QQD LEU 43 - QB SER 49 8.75 Upper QQD LEU 43 - HN TRP 50 8.75 Upper QQD LEU 43 - QG2 THR 91 6.75 Upper QQD LEU 43 - HN PHE 92 19.50 Upper QQD LEU 43 - QD TYR 93 25.50 Upper QQD LEU 43 - QE TYR 93 25.50 Upper QD TYR 45 - QG1 ILE 95 6.25 Upper QE TYR 45 - QG1 ILE 95 6.25 Upper HA TRP 50 - QD2 ASN 69 9.00 Upper HD1 TRP 50 - QB ASN 69 9.00 Upper HD1 TRP 50 - QD2 ASN 69 9.00 Upper HE1 TRP 50 - QB ASN 69 9.00 Upper HA VAL 52 - QQD LEU 63 11.00 Upper HB VAL 52 - QQD LEU 63 11.00 Upper QQG VAL 52 - HA LEU 63 11.00 Upper QQG VAL 52 - QB LEU 63 11.00 Upper QQG VAL 52 - HG LEU 63 11.00 Upper QQG VAL 52 - QQD LEU 63 11.00 Upper QG2 VAL 52 - QD2 LEU 63 11.00 Upper QQG VAL 52 - QA GLY 66 11.75 Upper QG1 VAL 52 - HA1 GLY 66 11.75 Upper QG1 VAL 52 - HA2 GLY 66 11.75 Upper QQG VAL 52 - HN TRP 67 15.50 Upper QQG VAL 52 - HA TRP 67 15.50 Upper QQG VAL 52 - QB TRP 67 15.50 Upper QG2 VAL 52 - HB2 TRP 67 15.50 Upper QB ARG+ 53 - HN VAL 65 4.25 Upper HN MET 54 - QQD LEU 63 16.00 Upper HA MET 54 - QQD LEU 63 16.00 Upper QG MET 54 - QQG VAL 61 10.75 Upper HG2 MET 54 - QG2 VAL 61 10.75 Upper QG MET 54 - HN LEU 63 16.00 Upper QG MET 54 - QQD LEU 63 16.00 Upper HG2 MET 54 - QD1 LEU 63 16.00 Upper QG MET 54 - HN THR 64 13.00 Upper QE MET 54 - QQG VAL 61 10.75 Upper HN LYS+ 55 - QQG VAL 61 18.75 Upper HN LYS+ 55 - QQD LEU 63 14.75 Upper HA LYS+ 55 - QQG VAL 61 18.75 Upper QB LYS+ 55 - HN PHE 62 17.75 Upper QB LYS+ 55 - QG2 THR 64 12.00 Upper QD LYS+ 55 - HN THR 64 12.00 Upper QD LYS+ 55 - QG2 THR 64 12.00 Upper HN LYS+ 56 - QQG VAL 61 20.50 Upper HA LYS+ 56 - QQG VAL 61 20.50 Upper QB LYS+ 56 - QQG VAL 61 20.50 Upper QG LYS+ 56 - HN PHE 62 13.75 Upper QD LYS+ 56 - HN VAL 61 20.50 Upper QD LYS+ 56 - QQG VAL 61 20.50 Upper HD2 LYS+ 56 - QG1 VAL 61 20.50 Upper HD3 LYS+ 56 - QG1 VAL 61 20.50 Upper QE LYS+ 56 - QQG VAL 61 20.50 Upper HE2 LYS+ 56 - QG1 VAL 61 20.50 Upper HE3 LYS+ 56 - QG1 VAL 61 20.50 Upper QQD LEU 63 - HE3 TRP 67 1.00 Upper QQD LEU 63 - HZ3 TRP 67 1.00 Upper HD1 TRP 67 - QQG VAL 71 13.75 Upper HE3 TRP 67 - QQD LEU 82 9.00 Upper HE3 TRP 67 - QQG VAL 94 0.00 Upper HE1 TRP 67 - QQG VAL 71 13.75 Upper HZ3 TRP 67 - QQD LEU 82 9.00 Upper HZ2 TRP 67 - QQG VAL 71 13.75 Upper HZ2 TRP 67 - QQD LEU 82 9.00 Upper HH2 TRP 67 - QQG VAL 71 13.75 Upper HH2 TRP 67 - QQD LEU 82 9.00 Upper QB GLU- 68 - QG LYS+ 72 18.75 Upper QG GLU- 68 - HN LYS+ 72 18.75 Upper QG GLU- 68 - QG LYS+ 72 18.75 Upper HG2 GLU- 68 - HG2 LYS+ 72 18.75 Upper HG3 GLU- 68 - HG2 LYS+ 72 18.75 Upper QG GLU- 68 - QE LYS+ 72 18.75 Upper QD PHE 70 - QQD LEU 76 5.75 Upper QE PHE 70 - QQD LEU 76 5.75 Upper HA VAL 71 - QB LEU 76 8.25 Upper HA VAL 71 - QQD LEU 76 8.25 Upper QQG VAL 71 - HN ASN 75 5.75 Upper QQG VAL 71 - QB LEU 76 8.25 Upper QQG VAL 71 - QQD LEU 76 8.25 Upper QB ASN 74 - QD1 ILE 96 4.00 Upper QQD LEU 76 - QG LYS+ 80 4.50 Upper QQD LEU 76 - HN TYR 81 5.50 Upper QQD LEU 76 - HG LEU 82 5.50 Upper QQD LEU 76 - QQD LEU 82 5.50 Upper QQD LEU 76 - HB ILE 96 5.00 Upper QQD LEU 76 - QG2 ILE 96 5.00 Upper QQD LEU 76 - QG1 ILE 96 5.00 Upper QQD LEU 76 - QD1 ILE 96 5.00 Upper HN TYR 81 - QB TYR 97 5.25 Upper QQD LEU 82 - HA ILE 96 10.25 Upper QQD LEU 82 - QG1 ILE 96 10.25 Upper QQD LEU 82 - QD1 ILE 96 10.25 Upper QB GLN 83 - HN ILE 95 11.75 Upper QB GLN 83 - HB ILE 95 11.75 Upper QB GLN 83 - QG2 ILE 95 11.75 Upper QB GLN 83 - QD TYR 97 7.25 Upper QB GLN 83 - QE TYR 97 7.25 Upper QG GLN 83 - HB ILE 95 11.75 Upper QG GLN 83 - QD1 ILE 95 11.75 Upper QG GLN 83 - QE TYR 97 7.25 Upper QE2 GLN 83 - QD1 ILE 95 11.75 Upper QB PHE 84 - QD PHE 92 8.25 Upper QD PHE 84 - QB TYR 93 11.25 Upper QD PHE 84 - QQG VAL 94 8.50 Upper HN ILE 85 - QB TYR 93 17.50 Upper QG2 ILE 85 - QB TYR 93 17.50 Upper QD1 ILE 85 - QB TYR 93 17.50 - at1g16640: write upl at1g16640.upl Distance constraint file "at1g16640.upl" written, 1318 upper limits, 1318 assignments. - at1g16640: read aco at1g16640.aco Angle constraint file "at1g16640.aco" read, 144 constraints for 144 angles. - at1g16640: distance stat Residue intra short med long Total 252 309 193 564 - at1g16640: calc_all 100 command=anneal steps=10000 100 structures selected. 100 random structures created (seed 35621). Structure annealed in 26 s, f = 1.63664. Structure annealed in 32 s, f = 10.5726. Structure annealed in 33 s, f = 1.49697. Structure annealed in 33 s, f = 6.40283. Structure annealed in 32 s, f = 2.11278. Structure annealed in 32 s, f = 2.11234. Structure annealed in 32 s, f = 7.36099. Structure annealed in 32 s, f = 1.74478. Structure annealed in 32 s, f = 2.01546. Structure annealed in 35 s, f = 196.529. Structure annealed in 33 s, f = 2.35988. Structure annealed in 32 s, f = 1.70203. Structure annealed in 32 s, f = 2.43405. Structure annealed in 32 s, f = 6.84568. Structure annealed in 32 s, f = 1.86301. Structure annealed in 33 s, f = 1.87868. Structure annealed in 32 s, f = 1.72272. Structure annealed in 32 s, f = 1.73063. Structure annealed in 32 s, f = 1.87075. Structure annealed in 32 s, f = 2.80299. Structure annealed in 32 s, f = 2.00769. Structure annealed in 32 s, f = 6.82292. Structure annealed in 32 s, f = 5.04316. Structure annealed in 32 s, f = 1.71432. Structure annealed in 32 s, f = 1.84204. Structure annealed in 26 s, f = 2.00762. Structure annealed in 32 s, f = 1.79102. Structure annealed in 32 s, f = 3.06625. Structure annealed in 35 s, f = 220.497. Structure annealed in 32 s, f = 1.65684. Structure annealed in 32 s, f = 2.88857. Structure annealed in 32 s, f = 2.47372. Structure annealed in 32 s, f = 33.4288. Structure annealed in 32 s, f = 2.15243. Structure annealed in 32 s, f = 4.46934. Structure annealed in 32 s, f = 7.45538. Structure annealed in 32 s, f = 12.0015. Structure annealed in 32 s, f = 2.11454. Structure annealed in 32 s, f = 2.15475. Structure annealed in 33 s, f = 1.99155. Structure annealed in 34 s, f = 210.468. Structure annealed in 32 s, f = 5.58152. Structure annealed in 33 s, f = 1.79780. Structure annealed in 32 s, f = 6.57316. Structure annealed in 33 s, f = 8.85211. Structure annealed in 32 s, f = 2.01531. Structure annealed in 32 s, f = 1.38274. Structure annealed in 32 s, f = 11.8732. Structure annealed in 32 s, f = 1.84819. Structure annealed in 32 s, f = 1.64463. Structure annealed in 26 s, f = 5.75343. Structure annealed in 34 s, f = 157.169. Structure annealed in 32 s, f = 1.47720. Structure annealed in 32 s, f = 2.37129. Structure annealed in 33 s, f = 1.62775. Structure annealed in 33 s, f = 31.6862. Structure annealed in 32 s, f = 3.56321. Structure annealed in 32 s, f = 5.76587. Structure annealed in 32 s, f = 2.83301. Structure annealed in 32 s, f = 2.00589. Structure annealed in 32 s, f = 2.09837. Structure annealed in 32 s, f = 5.94071. Structure annealed in 32 s, f = 1.90724. Structure annealed in 33 s, f = 1.93683. Structure annealed in 32 s, f = 1.73110. Structure annealed in 33 s, f = 5.71841. Structure annealed in 32 s, f = 2.02906. Structure annealed in 32 s, f = 2.06256. Structure annealed in 33 s, f = 1.78496. Structure annealed in 33 s, f = 2.41710. Structure annealed in 32 s, f = 4.37783. Structure annealed in 32 s, f = 4.41751. Structure annealed in 32 s, f = 1.87969. Structure annealed in 32 s, f = 2.45192. Structure annealed in 32 s, f = 3.24246. Structure annealed in 26 s, f = 2.72674. Structure annealed in 31 s, f = 1.68664. Structure annealed in 32 s, f = 5.05632. Structure annealed in 32 s, f = 6.07187. Structure annealed in 32 s, f = 6.55757. Structure annealed in 32 s, f = 9.18241. Structure annealed in 32 s, f = 1.57145. Structure annealed in 32 s, f = 1.93651. Structure annealed in 32 s, f = 2.16225. Structure annealed in 32 s, f = 2.29310. Structure annealed in 32 s, f = 1.85214. Structure annealed in 32 s, f = 1.62010. Structure annealed in 32 s, f = 3.53349. Structure annealed in 32 s, f = 2.42785. Structure annealed in 32 s, f = 1.60087. Structure annealed in 32 s, f = 1.56857. Structure annealed in 32 s, f = 1.94697. Structure annealed in 32 s, f = 2.24667. Structure annealed in 32 s, f = 7.98801. Structure annealed in 32 s, f = 6.65309. Structure annealed in 32 s, f = 4.12089. Structure annealed in 32 s, f = 5.41399. Structure annealed in 33 s, f = 172.186. Structure annealed in 32 s, f = 2.59449. Structure annealed in 32 s, f = 1.59299. 100 structures finished in 133 s (1 s/structure). - at1g16640: overview structures=20 range=8..97 cor pdb full vdw 20 structures selected. Structural statistics: str target upper limits van der Waals torsion angles function # sum max # sum max # sum max 1 1.38 18 5.6 0.45 0 2.3 0.13 0 34.2 4.13 2 1.48 18 6.1 0.47 0 2.2 0.09 1 37.7 5.67 3 1.50 19 6.3 0.43 0 2.4 0.12 0 40.3 4.71 4 1.57 25 6.9 0.42 0 3.1 0.14 1 43.2 5.24 5 1.57 23 6.7 0.46 0 3.0 0.14 1 43.1 5.44 6 1.59 16 5.8 0.45 0 3.3 0.17 0 45.2 5.00 7 1.60 23 6.6 0.46 0 2.5 0.14 1 42.6 5.36 8 1.62 18 6.5 0.46 0 2.2 0.09 1 46.1 5.60 9 1.63 23 6.9 0.46 0 2.9 0.12 0 40.4 4.40 10 1.64 27 7.4 0.45 0 3.4 0.12 0 45.2 4.70 11 1.64 21 6.3 0.47 0 3.0 0.18 0 32.7 4.89 12 1.66 16 6.2 0.46 0 2.7 0.15 1 41.4 5.46 13 1.69 23 6.8 0.44 0 3.0 0.15 1 49.5 5.50 14 1.70 21 6.9 0.46 0 2.6 0.15 1 46.1 5.42 15 1.71 21 6.7 0.47 0 2.5 0.18 0 39.2 4.90 16 1.72 20 6.2 0.46 0 2.6 0.13 1 42.6 5.49 17 1.73 23 7.3 0.45 0 2.9 0.11 1 44.1 5.16 18 1.73 15 6.1 0.45 0 2.7 0.13 1 45.6 5.72 19 1.74 27 7.1 0.46 0 2.5 0.14 1 33.7 5.15 20 1.78 22 7.6 0.46 1 3.4 0.20 1 42.3 5.06 Ave 1.63 21 6.6 0.45 0 2.8 0.14 1 41.8 5.15 +/- 9.85E-02 3 0.5 0.01 0 0.4 0.03 0 4.3 0.42 Min 1.38 15 5.6 0.42 0 2.2 0.09 0 32.7 4.13 Max 1.78 27 7.6 0.47 1 3.4 0.20 1 49.5 5.72 Overview file "at1g16640.ovw" written. DG coordinate file "at1g16640.cor" written, 20 conformers. PDB coordinate file "at1g16640.pdb" written, 20 conformers. - at1g16640: ramachandran file=rama.ps nobackground label Struct fav add gen dis ------ --- --- --- --- 1 72 12 3 1 (MET 101) 2 74 11 2 1 (GLU- 6) 3 75 10 3 0 4 72 9 5 2 (TYR 45, HIS 99) 5 74 12 2 0 6 72 11 4 1 (GLU- 6) 7 72 10 6 0 8 71 14 3 0 9 76 9 2 1 (TYR 45) 10 75 10 3 0 11 73 10 3 2 (GLU- 6, MET 101) 12 72 13 3 0 13 69 15 3 1 (GLU- 6) 14 73 13 2 0 15 73 11 4 0 16 71 12 5 0 17 76 10 0 2 (TYR 45, ASN 100) 18 70 14 4 0 19 72 11 2 3 (ASP- 3, TYR 45, ASN 100) 20 73 9 4 2 (THR 4, GLU- 6) all 83% 13% 4% 1% Postscript file "rama.ps" written. cyana> LAM 6.5.9/MPI 2 C++/ROMIO - Indiana University 28-Dec-2004 01:49:24