==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER PEPTIDE BINDING PROTEIN 05-FEB-09 2WAE . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 2B; . SOURCE 2 ORGANISM_SCIENTIFIC: STREPTOCOCCUS PNEUMONIAE; . AUTHOR C.CONTRERAS-MARTEL,C.DAHOUT-GONZALEZ,A.DOS-SANTOS-MARTINS,M. . 607 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28135.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 389 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-1), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+0), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+1), SAME NUMBER PER 100 RESIDUES . 37 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 54 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 156 25.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+5), SAME NUMBER PER 100 RESIDUES . 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 *** HISTOGRAMS OF *** . 0 0 0 3 3 1 1 2 0 2 2 2 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 PARALLEL BRIDGES PER LADDER . 7 0 4 3 2 2 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 LADDERS PER SHEET . # RESIDUE AA STRUCTURE BP1 BP2 ACC N-H-->O O-->H-N N-H-->O O-->H-N TCO KAPPA ALPHA PHI PSI X-CA Y-CA Z-CA 1 48 A S 0 0 179 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 103.5 38.3 82.5 151.6 2 49 A A - 0 0 91 229,-0.0 2,-0.2 224,-0.0 226,-0.1 -0.977 360.0-114.1-127.0 140.1 39.0 82.3 147.8 3 50 A S E -A 227 0A 57 224,-0.9 224,-1.1 -2,-0.4 2,-0.4 -0.486 26.9-159.1 -81.2 138.5 36.6 81.4 145.0 4 51 A Q E +A 226 0A 103 -2,-0.2 2,-0.3 222,-0.2 222,-0.1 -0.936 20.5 152.0-119.3 134.5 37.0 78.2 143.0 5 52 A T E -A 225 0A 42 220,-0.8 220,-2.6 -2,-0.4 2,-0.4 -0.876 18.5-166.0-163.8 134.1 35.6 77.4 139.5 6 53 A K E -A 224 0A 145 -2,-0.3 2,-0.3 218,-0.2 218,-0.2 -0.960 6.8-163.3-125.7 136.1 36.5 75.3 136.5 7 54 A V E -A 223 0A 22 216,-2.1 216,-2.2 -2,-0.4 2,-0.3 -0.819 6.5-157.8-118.7 159.0 35.1 75.3 132.9 8 55 A T E -A 222 0A 44 -2,-0.3 2,-0.4 214,-0.2 121,-0.3 -0.905 9.5-156.1-138.8 155.2 35.3 72.8 130.1 9 56 A T - 0 0 57 212,-1.4 121,-0.1 -2,-0.3 -2,-0.0 -0.993 25.9-119.2-136.9 132.2 35.1 72.5 126.3 10 57 A S - 0 0 38 -2,-0.4 2,-0.2 210,-0.2 209,-0.1 -0.172 25.2-154.3 -70.1 159.4 34.2 69.3 124.3 11 58 A S - 0 0 23 207,-0.4 207,-0.4 1,-0.1 2,-0.1 -0.517 35.4 -54.7-119.2-172.0 36.4 67.6 121.7 12 59 A A - 0 0 11 -2,-0.2 233,-3.0 207,-0.1 2,-0.2 -0.423 54.0-118.6 -71.9 140.0 36.1 65.4 118.6 13 60 A R - 0 0 19 231,-0.2 204,-0.2 -2,-0.1 203,-0.1 -0.554 29.9-109.2 -78.0 137.6 34.2 62.1 118.9 14 61 A G - 0 0 0 202,-3.0 2,-0.2 -2,-0.2 232,-0.2 -0.176 37.8-117.9 -56.8 158.1 36.0 58.8 118.2 15 62 A E - 0 0 14 230,-0.3 233,-1.9 10,-0.0 2,-0.5 -0.615 10.1-125.4-106.9 165.2 35.1 57.0 115.1 16 63 A I E -c 248 0B 0 -2,-0.2 8,-2.7 231,-0.2 9,-0.6 -0.928 26.9-174.5-114.4 126.6 33.6 53.5 114.2 17 64 A Y E -cD 249 23B 13 231,-2.5 233,-3.2 -2,-0.5 5,-0.1 -0.920 20.2-123.0-126.0 143.3 35.4 51.1 111.9 18 65 A D > - 0 0 0 4,-2.4 3,-1.4 -2,-0.4 235,-0.2 -0.108 46.8 -84.4 -75.5 178.8 34.5 47.7 110.4 19 66 A A T 3 S+ 0 0 30 233,-2.7 234,-0.2 1,-0.3 -1,-0.1 0.700 131.2 41.2 -58.9 -20.3 36.5 44.5 110.9 20 67 A S T 3 S- 0 0 66 232,-0.3 -1,-0.3 2,-0.1 233,-0.1 0.440 122.8 -98.1-109.4 -6.5 38.8 45.5 108.0 21 68 A G < + 0 0 26 -3,-1.4 478,-0.2 1,-0.3 -2,-0.1 0.382 69.6 144.6 108.8 -4.8 39.2 49.2 108.8 22 69 A K - 0 0 129 1,-0.1 -4,-2.4 -5,-0.1 -1,-0.3 -0.496 53.8-115.7 -64.8 131.8 36.7 50.9 106.5 23 70 A P B -D 17 0B 59 0, 0.0 -6,-0.2 0, 0.0 -1,-0.1 -0.439 27.1-173.2 -66.4 143.0 35.2 53.9 108.3 24 71 A L + 0 0 0 -8,-2.7 142,-2.3 -2,-0.1 2,-0.3 0.523 69.6 42.2-112.0 -13.6 31.5 53.8 109.1 25 72 A V E -G 165 0C 0 -9,-0.6 2,-0.4 140,-0.2 140,-0.2 -0.907 68.8-142.7-132.5 163.2 31.2 57.4 110.4 26 73 A E E -G 164 0C 81 138,-2.7 138,-2.2 -2,-0.3 2,-0.8 -0.982 7.8-158.6-131.0 129.2 32.5 60.8 109.4 27 74 A N E -G 163 0C 24 -2,-0.4 2,-0.6 136,-0.2 136,-0.2 -0.900 20.7-165.8 -99.4 101.8 33.6 63.8 111.4 28 75 A T E -G 162 0C 56 134,-2.4 134,-2.8 -2,-0.8 2,-0.3 -0.804 18.2-130.2 -91.8 121.6 33.3 66.6 109.0 29 76 A L E +G 161 0C 115 -2,-0.6 2,-0.3 132,-0.2 132,-0.2 -0.537 35.8 164.0 -79.2 133.2 35.1 69.7 110.2 30 77 A K E -G 160 0C 66 130,-2.7 130,-2.6 -2,-0.3 2,-0.4 -0.913 32.9-114.9-139.9 168.0 33.3 73.1 110.3 31 78 A Q E -G 159 0C 75 106,-0.4 106,-0.4 -2,-0.3 2,-0.3 -0.910 31.7-178.4-112.4 137.5 33.6 76.5 111.9 32 79 A V E -G 158 0C 8 126,-2.8 126,-2.5 -2,-0.4 2,-0.4 -0.893 33.0-102.4-130.3 156.2 31.2 78.0 114.4 33 80 A V E -G 157 0C 0 99,-0.4 99,-2.9 -2,-0.3 2,-0.3 -0.638 40.5-164.5 -72.5 131.8 30.5 81.2 116.3 34 81 A S E -GH 156 131C 2 122,-3.5 122,-2.4 -2,-0.4 2,-0.4 -0.877 6.3-155.9-114.8 152.8 31.6 80.8 120.0 35 82 A F E -GH 155 130C 0 95,-3.2 95,-2.7 -2,-0.3 2,-0.6 -0.997 3.1-161.2-130.7 131.9 30.7 83.0 122.9 36 83 A T E - H 0 129C 54 118,-2.2 2,-0.2 -2,-0.4 93,-0.2 -0.941 19.7-145.9-112.1 116.6 32.6 83.4 126.2 37 84 A R - 0 0 43 91,-1.6 90,-2.8 -2,-0.6 2,-0.3 -0.571 6.6-154.6 -91.9 143.0 30.6 84.8 129.1 38 85 A S > - 0 0 37 -2,-0.2 3,-1.0 88,-0.2 88,-0.1 -0.852 26.5-125.4-110.2 148.0 31.7 87.1 131.9 39 86 A N T 3 S+ 0 0 47 -2,-0.3 -1,-0.1 1,-0.2 87,-0.1 0.704 111.4 60.7 -58.7 -17.0 30.2 87.4 135.3 40 87 A K T 3 S+ 0 0 128 2,-0.1 2,-0.6 0, 0.0 -1,-0.2 0.705 74.8 103.6 -89.5 -25.0 30.0 91.2 134.4 41 88 A M < - 0 0 35 -3,-1.0 2,-0.0 4,-0.1 -4,-0.0 -0.487 58.5-156.6 -63.9 110.8 27.7 91.0 131.3 42 89 A T > - 0 0 74 -2,-0.6 4,-1.7 1,-0.1 5,-0.1 -0.209 32.5-101.6 -73.7 173.7 24.2 92.1 132.3 43 90 A A H > S+ 0 0 30 2,-0.2 4,-2.6 32,-0.2 5,-0.1 0.843 125.1 54.0 -68.4 -33.5 21.1 91.0 130.2 44 91 A T H > S+ 0 0 48 31,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.926 107.2 51.4 -65.6 -42.9 21.0 94.4 128.5 45 92 A D H > S+ 0 0 74 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.880 109.5 50.7 -54.9 -42.4 24.7 93.8 127.6 46 93 A L H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.923 106.5 53.7 -65.6 -46.4 23.7 90.4 126.1 47 94 A K H X S+ 0 0 44 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.880 107.4 51.8 -46.6 -47.0 20.8 91.9 124.1 48 95 A E H X S+ 0 0 122 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.829 108.9 50.8 -65.2 -33.7 23.3 94.4 122.6 49 96 A I H X S+ 0 0 20 -4,-1.4 4,-2.0 -3,-0.2 -2,-0.2 0.873 108.5 51.6 -69.8 -40.0 25.6 91.5 121.6 50 97 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.936 109.4 49.5 -61.0 -48.2 22.8 89.6 119.9 51 98 A K H < S+ 0 0 130 -4,-2.1 4,-0.5 1,-0.2 -1,-0.2 0.864 112.5 47.3 -62.9 -37.8 21.7 92.6 117.8 52 99 A K H >< S+ 0 0 82 -4,-1.4 3,-0.6 1,-0.2 4,-0.3 0.872 113.8 48.7 -67.6 -39.0 25.3 93.2 116.6 53 100 A L H >X S+ 0 0 0 -4,-2.0 4,-1.5 1,-0.2 3,-1.4 0.808 98.4 68.0 -72.0 -31.8 25.7 89.5 115.8 54 101 A L T 3< S+ 0 0 43 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.726 90.1 63.8 -61.2 -23.1 22.5 89.3 113.9 55 102 A T T <4 S+ 0 0 105 -3,-0.6 -1,-0.3 -4,-0.5 -2,-0.2 0.820 111.4 37.0 -69.2 -25.3 24.0 91.5 111.2 56 103 A Y T <4 S+ 0 0 69 -3,-1.4 2,-0.3 -4,-0.3 -2,-0.2 0.717 111.7 56.7-101.9 -23.1 26.5 88.8 110.4 57 104 A V < - 0 0 10 -4,-1.5 2,-0.4 80,-0.0 80,-0.0 -0.734 69.7-127.8-114.3 159.3 24.7 85.5 110.9 58 105 A S - 0 0 66 -2,-0.3 77,-1.8 77,-0.2 2,-0.5 -0.880 17.6-169.8-103.2 135.8 21.6 83.8 109.4 59 106 A I + 0 0 10 -2,-0.4 75,-0.1 75,-0.2 54,-0.0 -0.981 12.9 165.6-124.5 119.7 18.8 82.4 111.6 60 107 A S + 0 0 71 -2,-0.5 -1,-0.1 1,-0.2 74,-0.0 0.913 63.2 26.1 -97.3 -74.1 16.1 80.4 109.9 61 108 A S - 0 0 96 2,-0.1 2,-0.7 0, 0.0 -1,-0.2 -0.636 66.7-175.9-104.3 79.8 13.9 78.2 112.1 62 109 A P - 0 0 37 0, 0.0 2,-0.7 0, 0.0 50,-0.0 -0.623 6.3-178.2 -81.9 114.8 13.7 79.8 115.6 63 110 A N - 0 0 150 -2,-0.7 2,-0.2 53,-0.0 -2,-0.1 -0.713 14.5-171.6-109.4 81.0 11.6 77.7 118.0 64 111 A L - 0 0 36 -2,-0.7 2,-0.2 1,-0.1 52,-0.1 -0.483 13.5-137.8 -76.8 136.9 11.7 79.8 121.2 65 112 A T >> - 0 0 67 -2,-0.2 4,-2.2 1,-0.1 3,-1.1 -0.619 25.7-112.0 -88.8 151.9 10.3 78.5 124.5 66 113 A E H 3> S+ 0 0 124 1,-0.3 4,-3.1 -2,-0.2 5,-0.3 0.879 120.1 60.2 -47.6 -40.5 8.2 80.5 126.9 67 114 A R H 3> S+ 0 0 172 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.894 107.6 44.6 -55.9 -41.1 11.2 80.4 129.3 68 115 A Q H <> S+ 0 0 51 -3,-1.1 4,-1.9 2,-0.2 -1,-0.2 0.876 111.4 52.2 -71.8 -39.4 13.3 82.1 126.7 69 116 A L H X S+ 0 0 25 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.936 112.0 46.6 -60.1 -47.4 10.6 84.7 125.8 70 117 A A H X S+ 0 0 9 -4,-3.1 4,-2.6 2,-0.2 -2,-0.2 0.861 108.1 55.1 -65.7 -37.2 10.2 85.6 129.5 71 118 A D H < S+ 0 0 49 -4,-1.7 4,-0.5 -5,-0.3 -1,-0.2 0.923 111.6 45.3 -61.3 -43.4 14.0 85.9 130.0 72 119 A Y H >< S+ 0 0 14 -4,-1.9 3,-0.8 2,-0.2 4,-0.5 0.898 112.1 51.1 -67.2 -43.8 14.2 88.4 127.2 73 120 A Y H >< S+ 0 0 68 -4,-2.4 3,-0.7 1,-0.2 -2,-0.2 0.941 113.4 45.3 -56.1 -47.5 11.1 90.3 128.4 74 121 A L T 3< S+ 0 0 14 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.429 86.0 91.2 -83.0 -1.0 12.6 90.6 131.9 75 122 A A T < + 0 0 13 -3,-0.8 -31,-0.3 -4,-0.5 -1,-0.2 0.903 64.0 90.8 -59.3 -43.6 16.1 91.6 130.8 76 123 A D S <> S- 0 0 62 -3,-0.7 4,-1.5 -4,-0.5 5,-0.2 -0.381 77.4-144.3 -54.0 122.2 15.1 95.3 131.0 77 124 A P H > S+ 0 0 89 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.849 97.4 48.5 -64.0 -34.9 16.0 96.2 134.6 78 125 A E H > S+ 0 0 137 1,-0.2 4,-0.9 2,-0.2 5,-0.1 0.860 110.5 50.0 -72.3 -37.9 13.1 98.6 134.9 79 126 A I H > S+ 0 0 25 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.717 109.8 52.4 -74.1 -21.8 10.6 96.1 133.6 80 127 A Y H X S+ 0 0 73 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.877 108.1 49.4 -77.7 -40.5 11.9 93.4 136.0 81 128 A K H < S+ 0 0 142 -4,-1.6 4,-0.3 1,-0.2 -2,-0.2 0.720 115.2 47.3 -66.9 -22.7 11.5 95.8 139.0 82 129 A K H X S+ 0 0 117 -4,-0.9 4,-0.7 2,-0.2 -2,-0.2 0.811 106.7 53.1 -89.3 -34.9 7.9 96.4 137.8 83 130 A T H < S+ 0 0 17 -4,-1.4 -2,-0.2 1,-0.2 3,-0.2 0.790 112.9 44.5 -75.0 -28.9 6.8 92.8 137.1 84 131 A V T < S+ 0 0 43 -4,-1.4 3,-0.5 1,-0.2 -1,-0.2 0.676 99.7 73.1 -83.3 -20.4 7.8 91.7 140.6 85 132 A E T 4 S+ 0 0 141 -4,-0.3 2,-0.7 1,-0.3 -2,-0.2 0.814 95.4 53.6 -59.4 -32.6 6.1 94.9 142.0 86 133 A A S < S+ 0 0 76 -4,-0.7 -1,-0.3 -3,-0.2 -4,-0.0 -0.575 86.2 106.8-106.6 68.9 2.8 93.3 141.2 87 134 A L 0 0 59 -2,-0.7 10,-0.0 -3,-0.5 -3,-0.0 -0.992 360.0 360.0-146.5 134.9 3.0 89.9 143.0 88 135 A P 0 0 178 0, 0.0 -3,-0.0 0, 0.0 -1,-0.0 0.503 360.0 360.0 -71.5 360.0 1.4 88.6 146.2 89 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 90 150 A S 0 0 101 0, 0.0 4,-0.4 0, 0.0 5,-0.0 0.000 360.0 360.0 360.0 -29.9 16.4 86.3 144.0 91 151 A E > + 0 0 155 2,-0.2 4,-1.5 3,-0.1 5,-0.1 0.827 360.0 42.5 -83.3 -38.3 16.2 82.8 142.3 92 152 A L H > S+ 0 0 144 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.875 114.9 53.0 -69.5 -36.4 12.7 82.2 143.8 93 153 A Y H > S+ 0 0 152 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.687 107.3 52.2 -70.7 -21.6 11.9 85.9 142.9 94 154 A N H 4 S+ 0 0 62 -4,-0.4 4,-0.4 2,-0.1 -1,-0.2 0.868 110.8 46.0 -79.4 -39.1 13.0 85.1 139.3 95 155 A N H < S+ 0 0 92 -4,-1.5 4,-0.4 2,-0.2 -2,-0.2 0.848 112.3 48.3 -73.8 -36.2 10.8 82.1 139.0 96 156 A A H >< S+ 0 0 54 -4,-2.0 3,-0.8 1,-0.2 -1,-0.2 0.853 112.0 49.6 -72.9 -34.2 7.6 83.6 140.4 97 157 A V T 3< S+ 0 0 0 -4,-0.8 3,-0.3 1,-0.2 -1,-0.2 0.618 103.6 64.3 -75.1 -11.3 8.1 86.7 138.2 98 158 A D T 3 S+ 0 0 34 -4,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.594 101.5 47.4 -85.7 -14.5 8.5 84.2 135.4 99 159 A S S < S+ 0 0 108 -3,-0.8 -1,-0.2 -4,-0.4 -2,-0.2 0.352 99.1 74.4-103.6 4.2 5.0 83.0 135.8 100 160 A V S S+ 0 0 59 -3,-0.3 2,-0.3 -4,-0.1 -2,-0.2 0.733 82.3 68.7 -90.0 -26.5 3.6 86.5 135.9 101 161 A P S S- 0 0 30 0, 0.0 2,-0.2 0, 0.0 -31,-0.1 -0.763 78.5-124.8 -98.9 143.7 3.9 87.6 132.2 102 162 A T - 0 0 107 -2,-0.3 -2,-0.1 1,-0.1 -3,-0.0 -0.523 11.9-137.9 -75.5 149.6 1.7 86.2 129.4 103 163 A S S S+ 0 0 40 1,-0.2 2,-1.7 -2,-0.2 -1,-0.1 0.410 81.6 101.7 -89.8 1.7 3.7 84.8 126.4 104 164 A Q + 0 0 179 2,-0.1 -1,-0.2 0, 0.0 2,-0.1 -0.257 57.0 153.8 -75.3 48.3 1.3 86.4 124.0 105 165 A L - 0 0 50 -2,-1.7 2,-1.1 1,-0.1 -2,-0.1 -0.445 50.2-117.2 -83.7 153.1 3.9 89.1 123.4 106 166 A N + 0 0 162 -2,-0.1 2,-0.5 0, 0.0 -1,-0.1 -0.729 47.1 155.9 -97.6 91.7 4.1 91.2 120.2 107 167 A Y - 0 0 33 -2,-1.1 5,-0.1 4,-0.0 -2,-0.0 -0.968 37.1-131.5-117.5 121.5 7.5 90.5 118.6 108 168 A T > - 0 0 88 -2,-0.5 4,-2.2 1,-0.1 3,-0.4 -0.129 32.6-104.7 -56.2 162.2 8.1 91.0 114.9 109 169 A E T 4 S+ 0 0 119 1,-0.2 4,-0.3 2,-0.2 -1,-0.1 0.824 124.4 51.4 -64.7 -29.0 9.8 88.1 113.0 110 170 A D T > S+ 0 0 115 1,-0.2 4,-0.7 2,-0.2 3,-0.3 0.754 107.8 54.0 -77.3 -26.1 13.0 90.1 112.9 111 171 A E H >> S+ 0 0 59 -3,-0.4 4,-1.5 1,-0.2 3,-1.0 0.909 98.6 61.3 -70.2 -46.0 12.7 90.6 116.7 112 172 A K H 3X S+ 0 0 69 -4,-2.2 4,-1.1 1,-0.2 -1,-0.2 0.682 98.8 61.7 -54.0 -18.3 12.3 86.8 117.3 113 173 A K H 3> S+ 0 0 65 -4,-0.3 4,-1.6 -3,-0.3 -1,-0.2 0.855 103.5 43.2 -82.0 -37.6 15.8 86.5 115.8 114 174 A E H < S+ 0 0 0 -4,-2.5 3,-1.0 1,-0.2 -1,-0.2 0.868 111.9 54.5 -69.1 -39.5 24.4 83.7 124.8 122 182 A N H 3< S+ 0 0 46 -4,-2.5 -2,-0.2 -5,-0.3 -1,-0.2 0.757 99.2 62.3 -66.5 -23.7 22.3 83.4 127.9 123 183 A A T 3< S+ 0 0 68 -4,-1.5 2,-0.4 -5,-0.1 -1,-0.2 0.661 82.9 97.4 -77.4 -15.9 22.7 79.6 128.0 124 184 A V S < S- 0 0 11 -3,-1.0 3,-0.1 -4,-0.3 6,-0.0 -0.620 76.4-124.7 -82.2 123.6 26.4 79.9 128.4 125 185 A G > - 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0 0 3 -3,-0.5 2,-0.4 -4,-0.3 -19,-0.4 0.965 37.2-162.9 51.5 63.2 12.3 16.2 114.4 384 444 A S >< - 0 0 1 -5,-2.5 4,-1.0 -6,-0.2 -1,-0.2 -0.598 27.0-171.2 -85.0 124.1 9.9 14.2 116.6 385 445 A N H > S+ 0 0 21 -2,-0.4 4,-2.7 2,-0.2 5,-0.3 0.879 86.1 62.9 -74.3 -39.0 7.1 16.0 118.5 386 446 A A H > S+ 0 0 4 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.917 102.4 51.6 -49.8 -45.6 6.2 12.8 120.5 387 447 A Y H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.957 114.3 38.8 -60.2 -54.0 9.6 12.7 122.1 388 448 A V H X S+ 0 0 0 -4,-1.0 4,-2.5 1,-0.2 -1,-0.2 0.815 115.5 53.4 -71.3 -28.6 9.6 16.3 123.4 389 449 A V H X S+ 0 0 0 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.887 110.3 46.8 -69.6 -42.2 6.0 16.2 124.3 390 450 A Q H X S+ 0 0 30 -4,-2.6 4,-1.5 -5,-0.3 -2,-0.2 0.900 113.1 51.1 -66.0 -38.1 6.6 13.1 126.4 391 451 A T H X S+ 0 0 0 -4,-2.3 4,-1.8 -5,-0.3 -2,-0.2 0.931 110.8 46.9 -60.3 -47.6 9.6 14.8 127.9 392 452 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 1,-0.2 3,-0.2 0.937 109.6 52.8 -63.1 -45.5 7.6 17.9 128.8 393 453 A L H <>S+ 0 0 1 -4,-2.5 5,-2.0 1,-0.2 -1,-0.2 0.848 107.4 55.2 -57.8 -32.1 4.8 15.9 130.3 394 454 A G H ><5S+ 0 0 19 -4,-1.5 3,-1.6 1,-0.2 -1,-0.2 0.876 101.0 55.6 -68.6 -40.5 7.6 14.2 132.4 395 455 A I H 3<5S+ 0 0 10 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.849 104.2 56.2 -57.7 -34.5 8.8 17.6 133.7 396 456 A M T 3<5S- 0 0 4 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.510 125.6-104.7 -78.7 -3.8 5.2 18.1 134.9 397 457 A G T < 5S+ 0 0 64 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.641 81.5 113.4 94.8 16.1 5.4 14.8 136.9 398 458 A Q < - 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0 0 82 -2,-0.3 4,-2.0 1,-0.0 5,-0.1 -0.588 43.0 -79.9-126.8-169.6 -2.3 27.0 130.1 449 509 A F H > S+ 0 0 31 1,-0.2 4,-2.5 2,-0.2 3,-0.4 0.970 125.7 52.3 -62.5 -55.1 -1.5 23.4 129.6 450 510 A A H > S+ 0 0 59 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.877 110.1 51.1 -44.0 -44.6 -1.8 23.4 125.8 451 511 A N H > S+ 0 0 34 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.889 106.9 52.9 -63.6 -40.5 0.6 26.4 125.8 452 512 A F H X S+ 0 0 0 -4,-2.0 4,-1.0 -3,-0.4 -2,-0.2 0.959 111.9 46.4 -59.9 -46.7 3.1 24.5 127.9 453 513 A I H >X S+ 0 0 5 -4,-2.5 3,-1.2 1,-0.2 4,-0.7 0.946 112.3 47.9 -62.3 -51.7 3.0 21.6 125.5 454 514 A T H ><>S+ 0 0 39 -4,-2.8 5,-2.5 1,-0.3 3,-1.1 0.866 104.8 62.4 -56.1 -35.2 3.4 23.7 122.3 455 515 A N H ><5S+ 0 0 0 -4,-2.4 3,-1.4 4,-0.3 -1,-0.3 0.840 93.0 64.9 -59.8 -28.8 6.2 25.5 124.0 456 516 A A H <<5S+ 0 0 0 -3,-1.2 -1,-0.3 -4,-1.0 -2,-0.2 0.827 109.6 36.1 -66.1 -32.7 8.0 22.2 124.1 457 517 A F T <<5S- 0 0 25 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.034 125.7 -94.5-110.1 28.2 8.2 22.1 120.3 458 518 A G T < 5S+ 0 0 1 -3,-1.4 -133,-2.4 -130,-0.1 -3,-0.2 0.758 89.4 118.8 74.8 31.7 8.8 25.8 119.8 459 519 A Q S - 0 0 0 -2,-0.3 4,-1.8 -143,-0.2 5,-0.2 -0.531 32.0-112.7 -89.1 161.0 14.7 37.2 118.6 465 525 A P H > S+ 0 0 0 0, 0.0 4,-1.6 0, 0.0 -179,-0.2 0.848 118.3 55.9 -60.1 -32.2 17.1 36.0 115.9 466 526 A M H > S+ 0 0 0 -149,-2.3 4,-2.4 2,-0.2 5,-0.2 0.905 105.0 51.5 -65.6 -43.0 20.0 36.9 118.2 467 527 A Q H > S+ 0 0 0 -150,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.892 109.6 50.4 -60.2 -39.4 18.7 34.7 121.0 468 528 A L H X S+ 0 0 2 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.826 109.5 50.8 -68.9 -33.9 18.4 31.8 118.5 469 529 A A H X S+ 0 0 0 -4,-1.6 4,-2.1 2,-0.2 -2,-0.2 0.887 108.7 50.6 -67.9 -44.1 22.0 32.3 117.4 470 530 A Q H X S+ 0 0 1 -4,-2.4 4,-2.4 2,-0.2 12,-0.2 0.882 106.8 58.1 -60.0 -38.2 23.3 32.3 121.0 471 531 A Y H X S+ 0 0 0 -4,-1.8 4,-1.8 1,-0.2 -2,-0.2 0.961 111.4 37.6 -56.6 -54.4 21.4 29.1 121.5 472 532 A V H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.788 113.6 56.3 -74.8 -25.0 23.1 27.2 118.8 473 533 A A H X S+ 0 0 10 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.870 105.3 54.8 -68.6 -34.1 26.5 28.9 119.5 474 534 A T H <>S+ 0 0 1 -4,-2.4 5,-2.8 -49,-0.2 6,-0.3 0.934 108.1 46.8 -61.6 -45.3 26.0 27.5 123.0 475 535 A I H ><5S+ 0 0 0 -4,-1.8 3,-1.1 1,-0.2 -1,-0.2 0.899 113.6 50.2 -62.7 -35.9 25.6 24.0 121.7 476 536 A A H 3<5S+ 0 0 6 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.803 107.5 52.5 -72.7 -29.9 28.7 24.6 119.5 477 537 A N T ><5S- 0 0 39 -4,-2.0 3,-1.5 -5,-0.1 -1,-0.3 0.033 123.5-103.3 -97.0 27.0 30.7 25.8 122.4 478 538 A N T < 5S- 0 0 68 -3,-1.1 -3,-0.2 1,-0.3 -2,-0.1 0.829 78.7 -46.4 57.0 40.5 29.8 22.7 124.4 479 539 A G T 3 - 0 0 66 4,-2.8 3,-0.7 -2,-0.4 6,-0.1 0.133 53.3 -62.9 -76.4-157.8 47.2 57.8 114.4 495 555 A D T 3 S+ 0 0 171 1,-0.3 2,-0.1 2,-0.1 -2,-0.0 0.772 131.0 33.3 -66.9 -30.3 48.8 61.1 113.3 496 556 A K T 3 S- 0 0 182 2,-0.1 -1,-0.3 0, 0.0 -2,-0.1 -0.494 123.9 -77.9-130.4 64.4 45.8 62.4 111.5 497 557 A G S < S+ 0 0 29 -3,-0.7 2,-0.3 1,-0.2 -2,-0.1 0.846 90.9 114.5 53.8 51.3 42.6 61.2 113.3 498 558 A G S S- 0 0 13 -4,-0.0 -4,-2.8 -483,-0.0 -1,-0.2 -0.946 76.0 -49.2-146.5 167.8 42.3 57.7 112.0 499 559 A L E +F 493 0B 45 -2,-0.3 -6,-0.2 -6,-0.2 -7,-0.0 -0.065 63.9 168.0 -44.1 106.5 42.5 54.1 113.2 500 560 A G E - 0 0 25 -8,-2.6 2,-0.2 1,-0.2 -6,-0.1 0.278 38.5 -41.4 -95.1-136.4 45.7 53.8 115.3 501 561 A E E - 0 0 145 -8,-0.2 -9,-2.8 1,-0.1 -1,-0.2 -0.481 66.2 -74.5-105.0 171.8 46.7 50.9 117.5 502 562 A L E +F 491 0B 86 -11,-0.2 -11,-0.2 -2,-0.2 -1,-0.1 -0.326 39.6 166.8 -70.2 130.1 45.1 48.7 120.1 503 563 A I E S- 0 0 89 -13,-3.0 2,-0.4 1,-0.2 -12,-0.2 0.802 74.3 -5.4 -98.1 -61.3 44.2 49.9 123.5 504 564 A Q E -F 490 0B 126 -14,-1.4 -14,-2.3 2,-0.0 2,-0.5 -0.909 61.7-144.9-144.7 111.3 41.9 47.2 124.9 505 565 A A E -F 489 0B 28 -2,-0.4 2,-0.5 -16,-0.3 -16,-0.3 -0.648 30.7-118.2 -73.1 123.9 40.6 44.1 123.1 506 566 A I - 0 0 34 -18,-1.8 2,-0.1 -2,-0.5 -1,-0.1 -0.509 38.9-147.1 -62.6 114.8 37.1 43.3 124.2 507 567 A D - 0 0 130 -2,-0.5 -1,-0.1 1,-0.1 -215,-0.0 -0.439 20.7 -83.0 -96.6 161.3 37.5 39.8 125.7 508 568 A T - 0 0 55 -2,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.216 38.4-154.0 -62.7 147.2 35.1 36.9 125.8 509 569 A K - 0 0 125 -217,-0.4 -26,-2.3 -26,-0.4 2,-0.3 -0.964 1.6-152.7-128.2 115.4 32.5 36.8 128.6 510 570 A E E -V 482 0M 130 -2,-0.4 -28,-0.2 -28,-0.2 3,-0.1 -0.635 12.7-179.4 -79.4 140.2 31.0 33.6 129.9 511 571 A I E - 0 0 74 -30,-2.6 2,-0.3 1,-0.5 -1,-0.2 0.781 60.0 -31.9-108.7 -47.2 27.5 34.0 131.2 512 572 A N E -V 481 0M 46 -31,-0.8 -31,-1.9 -88,-0.1 -1,-0.5 -0.960 50.4-120.6-157.4 169.7 26.6 30.5 132.4 513 573 A K E -V 480 0M 111 -2,-0.3 -33,-0.2 -33,-0.2 -34,-0.1 -0.996 37.3-111.6-117.6 129.1 27.2 26.8 131.6 514 574 A V - 0 0 3 -35,-2.3 2,-2.4 -2,-0.4 -93,-0.0 -0.340 29.9-121.8 -57.8 129.2 24.2 24.6 130.7 515 575 A N S S+ 0 0 130 -2,-0.1 2,-0.3 -94,-0.0 -1,-0.1 -0.299 71.4 108.8 -79.7 59.7 23.6 22.1 133.5 516 576 A I S S- 0 0 25 -2,-2.4 -182,-0.0 1,-0.1 -181,-0.0 -0.926 71.8 -92.2-128.2 158.1 23.9 18.9 131.5 517 577 A S > - 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