==== 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 2WAF . 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. . 619 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 28779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 413 66.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 98 15.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.5 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 . 32 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 26.8 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 4 1 1 1 2 1 2 1 3 1 1 1 1 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 . 6 3 3 4 3 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 6 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 52 A T 0 0 116 0, 0.0 222,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 127.7 20.3 -17.9 -18.2 2 53 A K E -A 222 0A 141 220,-0.3 220,-0.4 235,-0.0 2,-0.4 -0.906 360.0-140.9-131.7 144.6 16.5 -18.0 -19.0 3 54 A I E -A 221 0A 60 218,-7.1 218,-1.6 -2,-0.3 2,-0.3 -0.855 17.5-143.7-107.6 141.5 13.7 -15.8 -20.3 4 55 A T E -A 220 0A 34 -2,-0.4 2,-0.3 216,-0.2 216,-0.2 -0.683 14.3-176.1-103.9 153.2 10.1 -15.8 -19.1 5 56 A S E -A 219 0A 43 214,-1.5 214,-3.0 -2,-0.3 194,-0.1 -0.889 32.8-110.0-152.4 115.1 6.9 -15.3 -21.0 6 57 A S E - 0 0 15 -2,-0.3 2,-0.2 212,-0.2 234,-0.1 0.023 39.4-133.3 -42.6 154.8 3.3 -15.2 -19.6 7 58 A S E -A 216 0A 4 209,-0.8 209,-0.6 1,-0.2 235,-0.1 -0.653 40.8 -53.9-115.3 165.5 1.2 -18.2 -20.4 8 59 A A - 0 0 18 233,-0.5 2,-0.2 -2,-0.2 235,-0.2 -0.061 65.6-123.4 -37.1 129.3 -2.3 -18.7 -21.7 9 60 A R - 0 0 8 233,-0.2 206,-0.2 206,-0.1 -1,-0.1 -0.595 22.7-110.6 -83.6 146.2 -4.5 -16.8 -19.4 10 61 A G - 0 0 0 204,-1.3 2,-0.2 -2,-0.2 235,-0.2 -0.166 34.8-125.3 -66.3 165.9 -7.4 -18.5 -17.6 11 62 A E - 0 0 19 232,-0.2 235,-1.4 233,-0.0 2,-0.4 -0.711 7.3-128.1-121.0 171.9 -11.0 -17.8 -18.5 12 63 A I E -c 246 0B 0 -2,-0.2 8,-2.3 233,-0.2 9,-0.5 -0.942 17.9-168.1-126.9 129.6 -14.2 -16.7 -16.8 13 64 A Y E -cD 247 19B 13 233,-3.3 235,-3.2 -2,-0.4 5,-0.1 -0.944 18.3-128.0-127.1 137.2 -17.6 -18.3 -16.9 14 65 A D > - 0 0 0 4,-3.0 3,-1.5 -2,-0.4 237,-0.2 -0.083 49.9 -83.0 -65.8 177.0 -21.0 -17.1 -15.8 15 66 A A T 3 S+ 0 0 31 235,-3.4 236,-0.2 1,-0.3 -1,-0.1 0.863 131.1 47.9 -48.6 -39.8 -23.2 -19.2 -13.5 16 67 A S T 3 S- 0 0 77 234,-0.3 -1,-0.3 2,-0.1 235,-0.1 0.592 120.7-101.4 -83.6 -13.3 -24.5 -21.2 -16.5 17 68 A G S < S+ 0 0 28 -3,-1.5 480,-0.2 1,-0.4 -2,-0.1 0.314 74.1 143.5 102.2 -9.0 -21.1 -21.9 -18.2 18 69 A K - 0 0 137 -5,-0.1 -4,-3.0 1,-0.1 -1,-0.4 -0.470 51.9-122.0 -57.2 135.9 -21.6 -19.1 -20.8 19 70 A P B -D 13 0B 50 0, 0.0 -6,-0.2 0, 0.0 -1,-0.1 -0.557 21.4-164.1 -88.9 154.2 -18.1 -17.6 -21.2 20 71 A L + 0 0 1 -8,-2.3 144,-2.1 -2,-0.2 2,-0.3 0.632 64.6 36.1-111.2 -21.0 -17.2 -14.0 -20.7 21 72 A V E -G 163 0C 1 -9,-0.5 2,-0.4 142,-0.2 142,-0.2 -0.836 67.0-121.2-138.9 177.3 -13.9 -13.5 -22.4 22 73 A E E -G 162 0C 72 140,-2.7 140,-1.5 -2,-0.3 2,-0.5 -0.948 9.1-168.6-130.6 122.6 -11.7 -14.5 -25.4 23 74 A N E -G 161 0C 33 -2,-0.4 2,-0.5 138,-0.2 138,-0.2 -0.949 9.5-172.9-106.1 129.5 -8.3 -16.1 -25.9 24 75 A T E -G 160 0C 51 136,-2.4 136,-1.7 -2,-0.5 -2,-0.0 -0.817 11.5-160.0-123.5 91.7 -7.0 -15.9 -29.4 25 76 A L E +G 159 0C 105 -2,-0.5 2,-0.2 134,-0.2 134,-0.2 -0.259 16.4 169.5 -71.8 157.2 -3.8 -18.0 -29.8 26 77 A K E -G 158 0C 80 132,-1.4 132,-2.1 108,-0.0 2,-0.3 -0.769 26.6-136.1-171.8 112.1 -1.3 -17.5 -32.6 27 78 A Q E +G 157 0C 101 130,-0.3 108,-0.4 -2,-0.2 130,-0.3 -0.602 36.2 162.4 -82.6 141.0 2.2 -19.1 -32.7 28 79 A V E -G 156 0C 24 128,-5.5 128,-3.2 -2,-0.3 2,-0.5 -0.811 38.1 -89.0-152.5 176.6 4.9 -16.8 -33.8 29 80 A V E -G 155 0C 2 126,-0.4 2,-0.4 101,-0.3 126,-0.3 -0.893 29.4-162.7-109.4 117.7 8.7 -16.1 -34.0 30 81 A S E -G 154 0C 11 124,-4.6 124,-2.0 -2,-0.5 2,-0.5 -0.799 6.5-156.7 -97.2 139.2 10.6 -14.3 -31.2 31 82 A F E -H 128 0D 0 97,-3.7 97,-3.0 -2,-0.4 122,-0.1 -0.963 4.2-160.8-122.1 120.5 14.1 -12.8 -31.9 32 83 A T E -H 127 0D 12 -2,-0.5 95,-0.2 95,-0.3 2,-0.1 -0.308 11.4-146.5 -83.9 170.0 16.6 -12.1 -29.2 33 84 A R - 0 0 53 93,-0.9 2,-0.2 90,-0.1 91,-0.1 -0.416 12.1-164.7-127.4-149.5 19.6 -9.9 -29.5 34 85 A S - 0 0 7 3,-0.2 196,-0.1 -2,-0.1 90,-0.0 -0.607 38.6-119.2 160.2 113.7 23.1 -9.4 -28.3 35 86 A N S S+ 0 0 91 -2,-0.2 195,-0.1 1,-0.2 89,-0.0 0.500 116.0 58.6 -50.4 4.7 25.5 -6.5 -28.4 36 87 A K S S+ 0 0 83 193,-0.2 -1,-0.2 2,-0.1 5,-0.1 0.888 78.4 78.1-106.3 -64.8 27.3 -9.1 -30.5 37 88 A M - 0 0 24 4,-0.1 2,-0.3 1,-0.1 -3,-0.2 -0.173 69.4-173.0 -48.1 156.2 25.4 -10.2 -33.5 38 89 A T > - 0 0 58 1,-0.1 4,-2.5 -3,-0.0 5,-0.3 -0.910 38.7 -69.9-160.6 156.4 25.7 -7.5 -36.1 39 90 A A H >> S+ 0 0 29 -2,-0.3 4,-2.8 1,-0.3 3,-0.7 0.786 133.7 38.0 -23.3 -68.8 24.6 -6.2 -39.4 40 91 A T H 3> S+ 0 0 59 31,-0.4 4,-2.4 1,-0.3 -1,-0.3 0.943 116.9 52.7 -50.6 -52.9 26.4 -9.0 -41.3 41 92 A D H 3> S+ 0 0 77 1,-0.2 4,-0.9 -3,-0.2 -1,-0.3 0.761 112.0 47.5 -55.0 -28.0 25.4 -11.4 -38.6 42 93 A L H X S+ 0 0 2 -4,-2.5 3,-1.6 -3,-0.4 4,-0.9 0.825 100.5 60.8 -76.9 -34.9 14.9 -17.4 -42.1 50 101 A L H 3< S+ 0 0 37 -4,-1.8 -1,-0.2 -3,-0.5 -2,-0.2 0.705 86.9 76.6 -67.0 -21.2 13.1 -16.6 -45.3 51 102 A T T 3< S+ 0 0 92 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.605 108.1 31.2 -59.5 -11.7 13.7 -20.2 -46.4 52 103 A Y T <4 S+ 0 0 59 -3,-1.6 2,-0.2 1,-0.1 -2,-0.2 0.696 110.3 64.1-116.2 -30.7 10.8 -21.0 -44.0 53 104 A V < - 0 0 10 -4,-0.9 2,-0.4 82,-0.0 -1,-0.1 -0.690 66.0-122.3-122.6 157.6 8.4 -18.1 -43.9 54 105 A S + 0 0 66 79,-0.5 2,-0.2 -2,-0.2 -3,-0.0 -0.761 28.8 160.5-106.3 138.4 6.0 -16.2 -46.1 55 106 A I + 0 0 8 -2,-0.4 78,-0.1 1,-0.1 59,-0.1 -0.746 8.4 160.9-158.7 102.6 5.8 -12.5 -47.0 56 107 A S + 0 0 92 -2,-0.2 -1,-0.1 1,-0.1 77,-0.0 0.963 64.6 63.3 -83.9 -63.3 4.1 -10.8 -49.9 57 108 A S + 0 0 99 1,-0.1 2,-0.5 2,-0.1 -1,-0.1 -0.500 50.5 170.4 -72.4 107.0 3.8 -7.1 -49.0 58 109 A P + 0 0 39 0, 0.0 2,-1.7 0, 0.0 -1,-0.1 -0.646 3.4 167.7-111.7 77.6 7.1 -5.4 -48.6 59 110 A N + 0 0 153 -2,-0.5 -2,-0.1 0, 0.0 51,-0.0 -0.309 21.3 175.6 -80.6 54.3 6.0 -1.8 -48.3 60 111 A L - 0 0 28 -2,-1.7 2,-0.2 50,-0.1 54,-0.0 -0.263 26.3-133.3 -61.0 142.6 9.5 -0.8 -47.1 61 112 A T >> - 0 0 55 1,-0.1 4,-1.3 4,-0.0 3,-0.5 -0.575 20.3-119.9 -87.4 162.5 10.3 2.9 -46.6 62 113 A E H 3> S+ 0 0 71 1,-0.2 4,-2.6 2,-0.2 5,-0.3 0.960 109.9 66.2 -71.3 -51.1 13.6 4.2 -48.0 63 114 A R H 3> S+ 0 0 193 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.746 105.1 50.1 -34.9 -30.9 15.1 5.3 -44.7 64 115 A Q H <> S+ 0 0 58 -3,-0.5 4,-1.0 2,-0.2 -1,-0.2 0.943 107.2 48.9 -76.1 -53.9 15.0 1.5 -44.1 65 116 A L H >X S+ 0 0 32 -4,-1.3 4,-2.1 1,-0.2 3,-1.1 0.893 106.7 58.3 -54.7 -43.5 16.7 0.3 -47.2 66 117 A A H >X S+ 0 0 5 -4,-2.6 4,-2.2 1,-0.3 3,-0.6 0.951 103.3 52.4 -49.2 -53.0 19.5 2.9 -46.7 67 118 A D H 3< S+ 0 0 68 -4,-1.0 4,-0.3 -5,-0.3 -1,-0.3 0.740 109.6 50.6 -58.2 -24.2 20.2 1.3 -43.4 68 119 A Y H << S+ 0 0 14 -3,-1.1 4,-0.4 -4,-1.0 -1,-0.3 0.799 107.3 50.2 -86.7 -34.1 20.5 -2.1 -45.0 69 120 A Y H X< S+ 0 0 90 -4,-2.1 3,-0.6 -3,-0.6 -2,-0.2 0.860 110.2 52.4 -70.1 -34.5 22.9 -1.0 -47.8 70 121 A L T 3< S+ 0 0 8 -4,-2.2 6,-0.6 -5,-0.3 -1,-0.2 0.649 84.0 93.1 -74.9 -15.1 25.1 0.6 -45.1 71 122 A A T 3 + 0 0 12 -4,-0.3 -31,-0.4 -5,-0.2 -1,-0.2 0.841 67.5 77.4 -47.9 -45.8 25.1 -2.7 -43.2 72 123 A D S <> S- 0 0 55 -3,-0.6 4,-2.1 -4,-0.4 5,-0.1 -0.607 80.7-147.9 -62.7 126.6 28.3 -3.8 -44.8 73 124 A P H > S+ 0 0 88 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.976 96.6 55.4 -68.1 -56.6 30.9 -1.8 -42.9 74 125 A E H >> S+ 0 0 118 1,-0.2 4,-2.2 2,-0.2 3,-1.0 0.928 107.2 53.3 -29.7 -75.8 33.2 -1.4 -45.8 75 126 A I H 3> S+ 0 0 30 1,-0.3 4,-3.0 2,-0.2 -1,-0.2 0.817 109.0 47.2 -22.5 -69.5 30.2 0.1 -47.6 76 127 A Y H 3X S+ 0 0 68 -4,-2.1 4,-2.9 -6,-0.6 5,-0.3 0.869 112.4 51.4 -46.7 -47.9 29.6 2.6 -44.8 77 128 A K H X S+ 0 0 22 -4,-3.0 3,-1.7 -5,-0.4 4,-0.6 0.969 112.6 41.6 -68.3 -53.8 30.0 6.0 -48.4 80 131 A V H >< S+ 0 0 48 -4,-2.9 3,-1.9 1,-0.3 -2,-0.2 0.911 101.6 73.2 -55.5 -42.9 31.3 8.4 -45.8 81 132 A E T 3< S+ 0 0 128 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.705 100.9 46.0 -41.9 -23.8 34.6 8.5 -47.8 82 133 A A T <4 S+ 0 0 82 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.674 89.9 94.7-101.1 -22.1 32.6 10.6 -50.2 83 134 A L << - 0 0 37 -3,-1.9 2,-0.1 -4,-0.6 12,-0.0 -0.444 61.9-150.9 -72.1 145.3 30.8 13.0 -47.9 84 135 A P 0 0 109 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.314 360.0 360.0 -98.9-172.5 32.5 16.4 -47.4 85 136 A S 0 0 146 -2,-0.1 -2,-0.0 0, 0.0 0, 0.0 0.894 360.0 360.0 -29.5 360.0 32.4 18.8 -44.4 86 ! 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 87 149 A E > 0 0 150 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -15.7 28.5 12.9 -33.7 88 150 A S H > + 0 0 97 2,-0.2 4,-1.9 3,-0.2 5,-0.1 0.984 360.0 31.4 -64.1 -56.9 28.4 9.2 -34.6 89 151 A E H > S+ 0 0 122 2,-0.2 4,-2.9 1,-0.2 -1,-0.2 0.810 119.7 55.5 -71.9 -33.9 24.7 9.1 -35.0 90 152 A L H > S+ 0 0 109 2,-0.2 4,-1.3 1,-0.2 -2,-0.2 0.953 112.4 42.0 -60.7 -49.9 24.6 12.7 -36.2 91 153 A Y H X S+ 0 0 86 -4,-2.9 4,-2.1 1,-0.2 -2,-0.2 0.765 112.1 54.3 -74.1 -22.8 27.1 11.8 -38.9 92 154 A N H X S+ 0 0 41 -4,-1.9 4,-3.8 2,-0.2 -1,-0.2 0.935 103.3 58.1 -62.8 -46.5 25.2 8.6 -39.5 93 155 A N H X S+ 0 0 97 -4,-2.9 4,-1.3 2,-0.2 -2,-0.2 0.827 111.5 40.9 -49.7 -39.9 22.2 11.0 -40.0 94 156 A A H X S+ 0 0 51 -4,-1.3 4,-1.2 2,-0.2 3,-0.2 0.980 116.2 46.9 -72.5 -61.9 24.0 12.7 -42.8 95 157 A V H >X S+ 0 0 1 -4,-2.1 4,-1.1 1,-0.2 3,-0.8 0.867 107.8 60.1 -47.9 -47.0 25.5 9.6 -44.4 96 158 A D H >< S+ 0 0 33 -4,-3.8 3,-0.6 1,-0.3 -1,-0.2 0.956 111.7 36.7 -40.5 -66.3 22.1 8.0 -44.2 97 159 A S H 3< S+ 0 0 105 -4,-1.3 -1,-0.3 -3,-0.2 -2,-0.2 0.571 102.7 82.1 -70.4 -8.7 20.4 10.6 -46.4 98 160 A V H << S+ 0 0 56 -4,-1.2 2,-0.4 -3,-0.8 -1,-0.2 0.938 74.9 72.4 -65.7 -51.1 23.6 10.9 -48.5 99 161 A Q S << S- 0 0 30 -4,-1.1 2,-0.3 -3,-0.6 -33,-0.1 -0.516 84.1-128.1 -71.0 123.7 23.0 8.0 -50.8 100 162 A T - 0 0 103 -2,-0.4 -2,-0.1 1,-0.1 -1,-0.1 -0.603 25.5-153.1 -64.2 132.6 20.3 8.5 -53.4 101 163 A S + 0 0 24 -2,-0.3 2,-1.3 -4,-0.1 -1,-0.1 0.535 56.8 117.1 -99.3 -8.6 18.3 5.3 -52.7 102 164 A Q + 0 0 138 2,-0.0 2,-0.3 0, 0.0 -2,-0.1 -0.452 47.9 126.0 -66.8 93.5 16.7 4.6 -56.0 103 165 A L - 0 0 111 -2,-1.3 -2,-0.0 2,-0.0 0, 0.0 -0.983 57.5 -97.1-160.9 143.2 18.4 1.3 -56.5 104 166 A N + 0 0 149 -2,-0.3 2,-0.3 1,-0.0 -2,-0.0 -0.157 28.7 177.1 -78.2 155.6 17.3 -2.2 -57.3 105 167 A Y - 0 0 53 5,-0.0 5,-0.1 0, 0.0 -2,-0.0 -0.956 42.1 -99.6-148.4 135.5 16.7 -5.3 -55.2 106 168 A T > - 0 0 83 -2,-0.3 4,-2.1 1,-0.1 5,-0.3 -0.225 38.8-115.6 -49.5 141.3 15.4 -8.6 -56.4 107 169 A E T 4 S+ 0 0 104 1,-0.3 -1,-0.1 2,-0.2 0, 0.0 0.789 122.0 44.4 -57.9 -26.5 11.7 -8.8 -55.5 108 170 A D T >> S+ 0 0 110 2,-0.2 3,-1.1 1,-0.1 4,-0.7 0.724 106.9 64.0 -86.5 -29.3 12.4 -11.7 -53.1 109 171 A E H >> S+ 0 0 49 1,-0.2 3,-2.4 -3,-0.2 4,-1.6 0.997 90.6 61.9 -39.1 -76.8 15.3 -9.5 -52.0 110 172 A K H 3< S+ 0 0 71 -4,-2.1 4,-0.3 1,-0.3 -1,-0.2 0.489 99.9 62.6 -35.2 -4.8 12.9 -6.8 -50.8 111 173 A K H <> S+ 0 0 56 -3,-1.1 4,-1.6 -2,-0.4 -1,-0.3 0.801 102.9 38.8-103.9 -35.7 11.7 -9.5 -48.4 112 174 A E H > S+ 0 0 56 -4,-0.3 3,-1.9 -5,-0.3 4,-1.7 0.986 110.7 44.0 -54.5 -79.9 12.1 -6.5 -44.5 115 177 A L H 3X S+ 0 0 2 -4,-1.6 4,-3.9 1,-0.3 5,-0.4 0.857 109.2 58.5 -23.7 -63.0 13.0 -9.1 -41.8 116 178 A F H 3X S+ 0 0 6 -4,-2.5 4,-3.0 1,-0.3 -1,-0.3 0.908 106.2 48.8 -42.7 -47.7 16.3 -7.5 -41.5 117 179 A S H < S+ 0 0 0 -4,-3.9 3,-1.3 -5,-0.3 -2,-0.2 0.912 112.4 47.5 -70.1 -42.2 15.3 -8.1 -36.7 120 182 A N H 3< S+ 0 0 46 -4,-3.0 -1,-0.2 -5,-0.4 -2,-0.2 0.791 96.0 75.7 -67.5 -28.8 17.2 -4.9 -36.3 121 183 A A T 3< S+ 0 0 81 -4,-1.5 2,-0.3 -5,-0.2 -1,-0.3 0.641 76.6 100.4 -60.6 -13.6 14.2 -3.3 -34.7 122 184 A V S < S- 0 0 12 -3,-1.3 3,-0.1 -4,-0.2 2,-0.1 -0.569 73.2-127.8 -83.0 134.7 15.0 -5.3 -31.5 123 185 A G > - 0 0 42 -2,-0.3 3,-2.0 1,-0.1 -90,-0.1 -0.356 43.0 -81.5 -71.1 155.8 16.8 -3.7 -28.6 124 186 A N T 3 S+ 0 0 90 1,-0.3 -1,-0.1 -91,-0.1 3,-0.1 -0.342 116.4 5.2 -58.8 132.4 19.9 -5.3 -27.2 125 187 A F T 3 S+ 0 0 155 1,-0.3 -1,-0.3 -3,-0.1 2,-0.2 0.473 106.3 118.9 75.9 -5.4 19.1 -8.1 -24.8 126 188 A A < - 0 0 41 -3,-2.0 -93,-0.9 -94,-0.0 2,-0.5 -0.520 60.9-136.3 -83.6 161.6 15.4 -7.7 -25.7 127 189 A T E +H 32 0D 60 -95,-0.2 -95,-0.3 -2,-0.2 2,-0.1 -0.962 31.9 175.9-119.4 116.0 13.4 -10.4 -27.2 128 190 A G E -H 31 0D 17 -97,-3.0 -97,-3.7 -2,-0.5 2,-0.1 -0.465 20.5-120.0-109.7 179.0 11.1 -9.2 -30.0 129 191 A T - 0 0 60 -99,-0.3 2,-0.3 -2,-0.1 -99,-0.1 -0.189 20.8-112.8-109.5-154.1 8.8 -10.7 -32.6 130 192 A I - 0 0 5 -2,-0.1 2,-0.6 -100,-0.0 -101,-0.3 -0.729 11.3-135.3-158.7 89.9 8.4 -10.8 -36.3 131 193 A A + 0 0 42 -2,-0.3 -13,-0.1 1,-0.1 2,-0.1 -0.278 59.4 141.5 -50.1 101.1 5.9 -9.2 -38.6 132 194 A T - 0 0 29 -2,-0.6 -1,-0.1 -77,-0.0 -104,-0.0 0.043 57.0 -80.1-125.8-143.5 5.4 -12.3 -40.7 133 195 A D - 0 0 40 -78,-0.1 -79,-0.5 -2,-0.1 -78,-0.0 -0.918 62.7 -84.5-146.4 112.3 2.7 -14.3 -42.5 134 196 A P - 0 0 122 0, 0.0 2,-0.4 0, 0.0 -80,-0.2 0.435 52.1-122.9 -21.5 147.2 0.5 -16.6 -40.3 135 197 A L - 0 0 38 -108,-0.4 -108,-0.2 1,-0.1 -82,-0.0 -0.822 17.1-158.2-118.6 136.9 1.9 -20.1 -39.7 136 198 A N - 0 0 80 -2,-0.4 -1,-0.1 1,-0.0 -109,-0.1 0.319 42.6 -90.5 -80.0-143.9 0.9 -23.7 -40.2 137 199 A D S > S+ 0 0 132 3,-0.1 4,-1.4 2,-0.1 -2,-0.0 0.684 116.4 39.2-114.9 -23.8 2.3 -26.7 -38.3 138 200 A S H > S+ 0 0 86 2,-0.2 4,-2.3 3,-0.1 5,-0.3 0.906 114.1 53.9 -84.6 -62.1 5.3 -28.0 -40.2 139 201 A Q H > S+ 0 0 35 1,-0.2 4,-0.9 2,-0.2 -2,-0.1 0.831 117.8 41.2 -30.7 -45.5 6.6 -24.5 -41.1 140 202 A V H > S+ 0 0 13 1,-0.2 4,-1.5 2,-0.2 3,-0.4 0.951 113.5 47.2 -75.9 -54.3 6.4 -23.9 -37.3 141 203 A A H < S+ 0 0 56 -4,-1.4 -2,-0.2 1,-0.3 -1,-0.2 0.525 102.4 65.0 -78.4 -4.1 7.7 -27.1 -35.8 142 204 A V H >X S+ 0 0 59 -4,-2.3 3,-1.9 2,-0.2 4,-1.4 0.914 105.2 45.8 -70.9 -49.0 10.6 -27.1 -38.2 143 205 A I H 3X S+ 0 0 1 -4,-0.9 4,-0.5 -3,-0.4 -2,-0.2 0.860 100.6 69.0 -57.1 -36.7 11.7 -23.9 -36.4 144 206 A A H 3< S+ 0 0 82 -4,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.726 109.4 36.4 -53.1 -19.5 10.9 -25.8 -33.2 145 207 A S H <4 S+ 0 0 83 -3,-1.9 3,-0.2 -4,-0.1 -2,-0.2 0.755 117.4 42.3-109.3 -31.7 13.9 -27.9 -34.0 146 208 A I H >< + 0 0 22 -4,-1.4 3,-1.2 1,-0.2 4,-0.2 -0.111 66.0 114.7-119.7 36.9 16.6 -25.8 -35.7 147 209 A S G >< S+ 0 0 11 -4,-0.5 3,-3.7 1,-0.3 6,-0.2 0.958 79.1 62.3 -57.1 -50.1 16.7 -22.6 -33.6 148 210 A K G 3 S+ 0 0 127 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.420 100.6 54.3 -61.3 5.3 20.2 -23.7 -32.7 149 211 A E G < S+ 0 0 119 -3,-1.2 -1,-0.3 1,-0.1 -2,-0.2 0.362 110.6 42.8-117.7 -2.6 20.9 -23.4 -36.4 150 212 A M S X S- 0 0 4 -3,-3.7 3,-1.5 3,-0.2 -2,-0.1 -0.427 101.7-136.6-129.7 56.7 19.7 -19.8 -36.7 151 213 A P T 3 S+ 0 0 53 0, 0.0 2,-0.2 0, 0.0 82,-0.2 0.245 83.3 16.1 -18.1 97.6 21.4 -18.8 -33.5 152 214 A G T 3 S+ 0 0 0 1,-0.4 -120,-0.2 -5,-0.1 -4,-0.1 -0.586 92.8 107.8 136.1 -66.9 18.8 -16.7 -31.8 153 215 A I < + 0 0 1 -3,-1.5 -1,-0.4 -2,-0.2 81,-0.4 0.073 33.2 158.9 -49.6 145.8 15.4 -17.2 -33.4 154 216 A S E -G 30 0C 8 -124,-2.0 -124,-4.6 79,-0.1 2,-0.5 -0.952 34.8-118.0-161.6 162.7 12.5 -19.0 -31.9 155 217 A I E -G 29 0C 21 -126,-0.3 -126,-0.4 -2,-0.3 2,-0.3 -0.850 29.7-171.0-107.5 129.0 8.8 -19.3 -32.3 156 218 A S E -G 28 0C 35 -128,-3.2 -128,-5.5 -2,-0.5 2,-0.9 -0.771 27.0-121.1-118.5 159.9 6.4 -18.3 -29.5 157 219 A T E -G 27 0C 58 -130,-0.3 -130,-0.3 -2,-0.3 2,-0.2 -0.861 37.7-179.0-102.2 100.6 2.7 -18.6 -28.8 158 220 A S E -G 26 0C 11 -132,-2.1 -132,-1.4 -2,-0.9 2,-0.3 -0.530 8.3-151.3 -94.3 165.4 1.4 -15.1 -28.3 159 221 A W E -G 25 0C 18 -134,-0.2 2,-0.4 -2,-0.2 -134,-0.2 -0.989 17.0-144.5-149.7 143.1 -2.2 -14.3 -27.5 160 222 A D E -G 24 0C 79 -136,-1.7 -136,-2.4 -2,-0.3 2,-0.5 -0.774 19.2-162.4 -93.8 137.9 -5.0 -11.7 -27.8 161 223 A R E +G 23 0C 49 -2,-0.4 2,-0.3 -138,-0.2 -138,-0.2 -0.959 14.6 171.3-125.6 116.6 -7.4 -11.3 -24.9 162 224 A K E -G 22 0C 112 -140,-1.5 -140,-2.7 -2,-0.5 2,-0.5 -0.858 28.9-123.6-124.6 156.6 -10.8 -9.6 -25.4 163 225 A V E -G 21 0C 63 -2,-0.3 -142,-0.2 -142,-0.2 2,-0.1 -0.872 25.9-130.3-103.1 129.3 -13.9 -9.1 -23.4 164 226 A L - 0 0 44 -144,-2.1 2,-0.8 -2,-0.5 5,-0.1 -0.338 28.8-102.2 -71.9 151.6 -17.3 -10.1 -24.8 165 227 A E S S+ 0 0 195 3,-0.1 2,-0.3 4,-0.1 -1,-0.1 -0.707 70.2 125.8 -78.3 110.7 -20.2 -7.8 -24.8 166 228 A T S > S- 0 0 31 -2,-0.8 3,-3.5 -146,-0.1 4,-0.4 -0.944 75.4 -98.6-164.2 144.9 -22.4 -9.0 -21.9 167 229 A S T > S+ 0 0 28 1,-0.3 3,-0.6 -2,-0.3 4,-0.2 0.753 123.7 53.9 -39.2 -33.9 -23.9 -7.2 -18.9 168 230 A L T >> S+ 0 0 4 1,-0.2 3,-1.5 2,-0.1 4,-1.5 0.670 77.0 97.8 -83.0 -14.9 -21.0 -8.6 -16.8 169 231 A S H <> S+ 0 0 47 -3,-3.5 4,-0.8 1,-0.3 -1,-0.2 0.849 77.9 60.9 -32.6 -50.0 -18.4 -7.2 -19.1 170 232 A S H X4 S+ 0 0 48 -3,-0.6 3,-0.6 -4,-0.4 -1,-0.3 0.892 105.8 45.1 -49.3 -47.2 -18.0 -4.3 -16.6 171 233 A I H <4 S+ 0 0 7 -3,-1.5 35,-1.4 -4,-0.2 36,-0.2 0.887 94.0 76.1 -70.8 -44.6 -17.0 -6.6 -13.7 172 234 A V H 3< S- 0 0 1 -4,-1.5 35,-2.7 33,-0.2 -1,-0.2 0.807 82.1-162.8 -35.4 -46.7 -14.5 -8.7 -15.6 173 235 A G << - 0 0 13 -4,-0.8 2,-0.3 -3,-0.6 32,-0.2 -0.487 17.5 -81.1 84.3-162.6 -11.9 -6.0 -15.5 174 236 A S E -I 204 0E 55 30,-0.6 29,-2.9 -2,-0.1 30,-1.0 -0.932 25.2-137.0-141.4 160.1 -8.8 -5.9 -17.8 175 237 A V E -I 202 0E 33 -2,-0.3 27,-0.3 27,-0.3 -14,-0.1 -0.879 36.0 -93.3-118.6 157.4 -5.3 -7.3 -18.1 176 238 A S - 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