==== 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 TRANSFERASE 31-JAN-07 2OQO . COMPND 2 MOLECULE: PENICILLIN-BINDING PROTEIN 1A (PBP-1A) (PBP1A); . SOURCE 2 ORGANISM_SCIENTIFIC: AQUIFEX AEOLICUS; . AUTHOR Y.YUAN,P.SLIZ,S.WALKER . 181 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10191.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 119 65.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.6 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 . 1 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 4 2.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 45.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.1 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 1 0 0 1 2 2 0 2 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 57 A T 0 0 196 0, 0.0 2,-0.4 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 -72.7 12.6 35.5 27.0 2 58 A I + 0 0 142 1,-0.2 4,-0.1 4,-0.1 0, 0.0 -0.997 360.0 31.1-138.7 141.2 13.4 37.2 23.7 3 59 A G > - 0 0 30 -2,-0.4 3,-1.6 2,-0.1 -1,-0.2 0.932 54.4-151.7 79.8 88.0 16.6 37.7 21.7 4 60 A I G > S+ 0 0 87 1,-0.3 3,-1.3 2,-0.2 106,-0.4 0.871 100.6 53.8 -55.9 -37.9 19.0 34.8 22.1 5 61 A Q G 3 S+ 0 0 126 1,-0.3 -1,-0.3 2,-0.1 -2,-0.1 0.650 107.4 53.1 -71.9 -15.1 21.9 37.3 21.4 6 62 A K G < S+ 0 0 159 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.107 74.0 117.0-107.7 21.1 20.5 39.5 24.2 7 63 A R S < S+ 0 0 154 -3,-1.3 2,-0.4 1,-0.2 -1,-0.1 0.969 81.8 6.3 -50.6 -78.2 20.4 36.8 26.9 8 64 A F - 0 0 69 102,-0.4 2,-0.4 93,-0.1 106,-0.4 -0.941 62.3-172.6-118.3 131.3 22.9 38.1 29.5 9 65 A Y - 0 0 128 -2,-0.4 2,-0.4 -3,-0.2 89,-0.1 -0.966 6.9-172.1-119.5 134.8 24.7 41.5 29.5 10 66 A V - 0 0 7 -2,-0.4 102,-0.1 87,-0.2 103,-0.1 -0.991 23.6-119.2-131.0 135.0 27.4 42.2 32.0 11 67 A S > - 0 0 37 -2,-0.4 3,-2.1 1,-0.1 4,-0.3 -0.370 28.4-114.2 -69.8 150.4 29.2 45.5 32.6 12 68 A I G > S+ 0 0 21 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.780 112.8 65.2 -54.6 -32.3 32.9 45.7 32.1 13 69 A D G 3 S+ 0 0 130 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.658 102.5 48.4 -69.2 -13.8 33.5 46.4 35.9 14 70 A K G < S+ 0 0 97 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.366 91.4 94.3-104.5 1.8 32.1 42.9 36.7 15 71 A I S < S- 0 0 10 -3,-1.4 110,-0.1 -4,-0.3 5,-0.1 -0.853 82.5-116.7 -97.2 123.8 34.3 41.1 34.1 16 72 A P >> - 0 0 32 0, 0.0 4,-1.9 0, 0.0 3,-0.6 -0.187 15.1-124.5 -57.3 147.9 37.6 39.7 35.5 17 73 A E H 3> S+ 0 0 150 1,-0.2 4,-3.6 2,-0.2 5,-0.3 0.829 110.6 62.5 -63.1 -31.9 40.8 41.2 34.1 18 74 A H H 3> S+ 0 0 54 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.860 105.3 47.6 -61.3 -35.0 42.0 37.6 33.2 19 75 A V H <> S+ 0 0 0 -3,-0.6 4,-2.2 2,-0.2 5,-0.2 0.974 115.4 42.6 -68.9 -55.1 39.0 37.5 30.8 20 76 A I H X S+ 0 0 18 -4,-1.9 4,-2.6 1,-0.2 -2,-0.2 0.932 117.4 48.3 -54.9 -49.6 39.6 40.9 29.2 21 77 A N H X S+ 0 0 25 -4,-3.6 4,-2.7 1,-0.2 5,-0.2 0.869 108.3 53.9 -61.0 -39.2 43.4 40.1 29.1 22 78 A A H X S+ 0 0 0 -4,-2.0 4,-1.8 -5,-0.3 -1,-0.2 0.928 112.0 43.8 -63.1 -45.8 42.9 36.7 27.5 23 79 A F H X>S+ 0 0 0 -4,-2.2 4,-3.5 2,-0.2 5,-0.6 0.924 115.7 47.6 -66.0 -44.4 40.8 38.1 24.7 24 80 A V H X5S+ 0 0 0 -4,-2.6 4,-1.9 -5,-0.2 7,-0.2 0.944 113.1 47.2 -62.3 -48.3 43.1 41.1 24.1 25 81 A A H <5S+ 0 0 2 -4,-2.7 4,-0.3 -5,-0.2 -1,-0.2 0.857 121.9 37.7 -61.5 -35.6 46.3 38.9 24.1 26 82 A T H <5S+ 0 0 29 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.892 130.7 22.6 -83.8 -45.6 44.6 36.4 21.7 27 83 A E H <5S+ 0 0 42 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.744 136.5 4.2 -98.1 -25.7 42.6 38.6 19.4 28 84 A D ><< - 0 0 9 -4,-1.9 3,-2.2 -5,-0.6 4,-0.2 -0.440 55.3-177.8-165.4 78.3 44.1 42.1 19.4 29 85 A R T 3 S+ 0 0 78 -4,-0.3 3,-0.3 1,-0.3 -4,-0.1 0.778 88.7 44.9 -52.9 -34.5 47.3 42.7 21.5 30 86 A N T >> S+ 0 0 54 1,-0.2 3,-2.6 -6,-0.1 4,-1.8 0.209 76.6 124.5 -97.4 16.6 47.5 46.4 20.7 31 87 A F T <4 + 0 0 0 -3,-2.2 -1,-0.2 1,-0.3 5,-0.1 0.811 67.5 55.7 -41.9 -48.8 43.8 47.0 21.4 32 88 A W T 34 S+ 0 0 90 -3,-0.3 -1,-0.3 -4,-0.2 60,-0.1 0.603 117.2 35.0 -67.4 -9.4 44.2 49.7 24.0 33 89 A H T <4 S+ 0 0 153 -3,-2.6 -2,-0.2 59,-0.0 -1,-0.2 0.711 94.2 85.0-118.1 -27.6 46.3 51.8 21.6 34 90 A H S < S- 0 0 12 -4,-1.8 4,-0.1 1,-0.1 0, 0.0 -0.102 72.7-124.4 -72.2 177.5 45.2 51.6 18.0 35 91 A F S S- 0 0 112 2,-0.9 52,-0.2 53,-0.0 53,-0.1 -0.026 74.0 -60.4-113.3 30.0 42.4 53.7 16.5 36 92 A G S S+ 0 0 0 -5,-0.1 23,-0.3 1,-0.1 20,-0.3 -0.063 126.8 47.9 119.9 -34.8 40.1 51.0 15.2 37 93 A I S S- 0 0 36 18,-0.1 -2,-0.9 21,-0.1 -1,-0.1 -0.963 73.0-139.6-135.1 150.7 42.5 49.3 12.8 38 94 A D > - 0 0 6 16,-0.5 4,-1.9 -2,-0.3 5,-0.2 -0.806 16.1-178.7-118.5 91.3 46.1 48.2 13.4 39 95 A P H > S+ 0 0 63 0, 0.0 4,-1.7 0, 0.0 3,-0.5 0.931 87.4 48.3 -49.9 -54.2 48.4 49.0 10.4 40 96 A V H > S+ 0 0 107 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.863 110.0 52.6 -56.6 -39.5 51.4 47.5 12.1 41 97 A A H > S+ 0 0 8 1,-0.2 4,-2.1 2,-0.2 -1,-0.3 0.833 107.1 53.1 -66.6 -32.2 49.4 44.4 13.0 42 98 A I H X S+ 0 0 83 -4,-1.9 4,-1.6 -3,-0.5 -1,-0.2 0.835 113.8 42.5 -71.3 -32.8 48.4 44.0 9.4 43 99 A V H X S+ 0 0 82 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.905 112.2 52.2 -78.3 -44.8 52.1 44.2 8.4 44 100 A R H < S+ 0 0 77 -4,-3.2 -2,-0.2 1,-0.2 -3,-0.2 0.915 115.7 42.9 -56.1 -43.5 53.3 41.9 11.2 45 101 A A H < S+ 0 0 15 -4,-2.1 7,-0.3 -5,-0.2 -1,-0.2 0.864 111.7 55.3 -70.9 -37.8 50.6 39.4 10.0 46 102 A A H < S+ 0 0 73 -4,-1.6 2,-2.9 1,-0.2 -2,-0.2 0.983 98.0 62.0 -58.7 -60.2 51.4 40.0 6.4 47 103 A I S < S+ 0 0 126 -4,-2.8 2,-0.4 2,-0.1 -1,-0.2 -0.361 77.0 123.6 -69.4 70.3 55.1 39.2 6.7 48 104 A V 0 0 66 -2,-2.9 4,-0.1 -3,-0.2 -3,-0.0 -0.905 360.0 360.0-138.0 107.4 54.5 35.6 7.8 49 105 A N 0 0 213 -2,-0.4 -2,-0.1 0, 0.0 -3,-0.0 -0.564 360.0 360.0 -87.1 360.0 56.0 32.7 5.9 50 ! 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 51 112 A V 0 0 163 0, 0.0 2,-0.3 0, 0.0 -6,-0.0 0.000 360.0 360.0 360.0 -49.8 47.9 31.9 10.1 52 113 A Q - 0 0 93 -7,-0.3 2,-0.3 -4,-0.1 -4,-0.1 -0.725 360.0-145.4 -94.2 139.0 47.9 35.4 11.6 53 114 A G - 0 0 59 -2,-0.3 -8,-0.0 1,-0.1 -7,-0.0 -0.775 7.5-164.5-100.5 147.5 44.9 37.7 11.6 54 115 A G + 0 0 21 -2,-0.3 -16,-0.5 -9,-0.1 -12,-0.1 0.439 52.8 109.0-110.2 -0.7 45.2 41.4 11.2 55 116 A S - 0 0 43 -18,-0.1 2,-0.1 -14,-0.1 -18,-0.1 -0.381 59.2-132.7 -77.3 154.7 41.8 42.5 12.4 56 117 A T > - 0 0 1 -20,-0.3 4,-1.7 -2,-0.1 5,-0.1 -0.459 25.5-105.9-100.1 173.5 41.1 44.3 15.7 57 118 A I H > S+ 0 0 0 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.903 123.3 54.3 -63.7 -40.8 38.5 43.8 18.4 58 119 A T H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.895 106.9 50.2 -60.9 -41.2 36.8 46.9 17.1 59 120 A Q H > S+ 0 0 30 -23,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.850 107.9 52.7 -66.1 -35.5 36.6 45.4 13.6 60 121 A Q H X S+ 0 0 31 -4,-1.7 4,-1.0 2,-0.2 -1,-0.2 0.864 110.3 49.1 -68.1 -35.3 35.1 42.2 14.9 61 122 A L H >< S+ 0 0 8 -4,-1.9 3,-1.0 2,-0.2 4,-0.5 0.962 110.7 48.8 -66.4 -51.4 32.4 44.2 16.6 62 123 A A H >< S+ 0 0 0 -4,-2.5 3,-1.8 1,-0.3 4,-0.3 0.898 104.1 62.0 -54.7 -42.7 31.7 46.2 13.5 63 124 A K H >< S+ 0 0 60 -4,-2.3 3,-0.7 1,-0.3 -1,-0.3 0.827 104.0 48.0 -53.4 -36.6 31.5 43.0 11.5 64 125 A N T << S+ 0 0 83 -3,-1.0 -1,-0.3 -4,-1.0 -2,-0.2 0.482 94.9 73.7 -86.3 -3.0 28.6 41.8 13.6 65 126 A L T < S+ 0 0 104 -3,-1.8 2,-0.5 -4,-0.5 -1,-0.2 0.470 79.0 93.1 -87.4 -0.7 26.7 45.1 13.3 66 127 A F S < S- 0 0 56 -3,-0.7 13,-0.0 -4,-0.3 -3,-0.0 -0.817 71.8-145.0 -96.4 128.5 25.8 44.2 9.7 67 128 A L S S+ 0 0 177 -2,-0.5 2,-0.2 2,-0.0 -1,-0.1 0.860 84.5 50.2 -58.1 -38.8 22.5 42.4 9.1 68 129 A T S S- 0 0 69 -3,-0.1 2,-0.5 2,-0.0 -2,-0.1 -0.539 80.1-129.6 -99.4 167.2 24.0 40.3 6.3 69 130 A R + 0 0 220 -2,-0.2 2,-0.4 2,-0.0 -5,-0.0 -0.828 41.3 147.7-122.4 94.0 27.2 38.2 6.2 70 131 A E - 0 0 69 -2,-0.5 -2,-0.0 2,-0.1 0, 0.0 -0.971 33.6-159.2-126.5 140.5 29.4 38.9 3.2 71 132 A R + 0 0 118 -2,-0.4 2,-0.1 4,-0.1 -1,-0.0 -0.084 43.6 138.9-109.1 35.2 33.2 38.7 3.1 72 133 A T > - 0 0 64 1,-0.1 4,-2.1 4,-0.0 3,-0.4 -0.416 67.5-114.5 -74.3 153.8 33.7 40.8 -0.0 73 134 A L H > S+ 0 0 127 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.835 118.8 59.5 -58.9 -30.2 36.6 43.3 0.1 74 135 A E H > S+ 0 0 121 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.911 104.6 47.7 -64.1 -42.9 34.0 46.0 0.0 75 136 A R H > S+ 0 0 13 -3,-0.4 4,-2.8 1,-0.2 -2,-0.2 0.901 107.4 57.2 -64.7 -40.2 32.4 44.7 3.2 76 137 A K H X S+ 0 0 86 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.879 109.0 46.1 -57.4 -39.8 35.9 44.6 4.8 77 138 A I H X S+ 0 0 89 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.905 110.9 51.2 -70.6 -42.8 36.3 48.3 4.1 78 139 A K H X S+ 0 0 96 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.918 110.1 50.7 -60.2 -43.3 32.9 49.2 5.4 79 140 A E H X S+ 0 0 6 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.917 110.6 48.8 -60.9 -43.7 33.6 47.3 8.6 80 141 A A H X S+ 0 0 19 -4,-1.8 4,-2.3 2,-0.2 -1,-0.2 0.885 111.1 48.9 -64.6 -40.5 37.0 49.1 9.0 81 142 A L H X S+ 0 0 110 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.880 111.9 50.0 -66.6 -37.8 35.4 52.5 8.5 82 143 A L H X S+ 0 0 53 -4,-2.3 4,-2.8 -5,-0.2 -2,-0.2 0.913 109.5 51.1 -65.8 -42.8 32.7 51.6 11.0 83 144 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.918 109.0 51.9 -60.2 -44.1 35.3 50.5 13.5 84 145 A I H X S+ 0 0 32 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.908 112.0 44.8 -60.0 -44.0 37.1 53.8 13.0 85 146 A K H >X S+ 0 0 124 -4,-2.1 4,-1.2 2,-0.2 3,-0.6 0.918 110.6 54.4 -68.2 -41.5 34.0 55.9 13.7 86 147 A I H >X S+ 0 0 19 -4,-2.8 4,-2.6 1,-0.3 3,-0.7 0.917 105.9 53.8 -56.6 -42.8 33.1 53.7 16.7 87 148 A E H 3< S+ 0 0 29 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.778 107.7 49.6 -63.0 -29.4 36.5 54.5 18.1 88 149 A R H << S+ 0 0 201 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.683 116.6 43.6 -82.7 -16.6 35.9 58.2 17.8 89 150 A T H << S+ 0 0 71 -4,-1.2 2,-0.3 -3,-0.7 -2,-0.2 0.845 117.9 28.2 -96.2 -39.8 32.6 57.9 19.5 90 151 A F S < S- 0 0 105 -4,-2.6 -1,-0.2 -5,-0.2 2,-0.0 -0.923 80.0-113.1-126.5 150.0 33.1 55.5 22.5 91 152 A D > - 0 0 105 -2,-0.3 4,-2.3 -3,-0.1 3,-0.3 -0.224 36.4 -97.2 -78.2 170.5 36.2 54.8 24.6 92 153 A K H > S+ 0 0 31 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.874 120.1 52.2 -54.7 -47.2 38.1 51.6 24.7 93 154 A K H > S+ 0 0 123 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.877 111.8 48.4 -60.8 -36.3 36.5 50.1 27.9 94 155 A K H > S+ 0 0 77 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.908 112.2 47.5 -70.0 -42.9 33.1 50.7 26.3 95 156 A I H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.927 112.5 50.0 -62.9 -43.4 34.0 49.1 23.0 96 157 A M H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 -2,-0.2 0.907 109.9 52.1 -61.6 -40.6 35.5 46.2 25.0 97 158 A E H X S+ 0 0 15 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.941 111.1 45.3 -61.3 -48.6 32.3 45.9 26.9 98 159 A L H X S+ 0 0 60 -4,-2.5 4,-1.0 1,-0.2 3,-0.2 0.923 114.2 49.5 -61.9 -44.8 30.1 45.8 23.8 99 160 A Y H >X S+ 0 0 1 -4,-2.7 4,-1.9 1,-0.2 3,-0.8 0.942 109.3 50.2 -59.7 -50.9 32.4 43.3 22.1 100 161 A L H 3< S+ 0 0 0 -4,-2.6 12,-2.4 1,-0.2 -1,-0.2 0.758 111.5 49.5 -62.0 -26.5 32.6 40.9 25.1 101 162 A N H 3< S+ 0 0 8 -4,-1.4 -1,-0.2 10,-0.3 -2,-0.2 0.648 117.5 37.5 -88.2 -16.5 28.8 40.8 25.4 102 163 A Q H << S+ 0 0 41 -4,-1.0 -2,-0.2 -3,-0.8 -3,-0.1 0.617 82.5 118.2-109.7 -14.8 28.0 40.1 21.8 103 164 A I < - 0 0 15 -4,-1.9 8,-2.9 7,-0.2 2,-0.4 -0.300 65.1-126.9 -59.6 123.5 30.8 37.7 20.7 104 165 A Y B +A 110 0A 87 6,-0.2 6,-0.2 1,-0.1 -1,-0.1 -0.596 29.9 177.2 -73.3 124.7 29.5 34.3 19.6 105 166 A L - 0 0 0 4,-3.0 -1,-0.1 -2,-0.4 5,-0.1 0.099 45.1-101.9-116.9 21.6 31.3 31.7 21.7 106 167 A G S > S+ 0 0 2 3,-0.3 3,-2.1 40,-0.1 -1,-0.3 0.043 95.6 70.2 81.7 166.5 29.6 28.5 20.4 107 168 A S T 3 S- 0 0 45 1,-0.3 3,-0.1 -3,-0.1 -1,-0.0 0.846 128.5 -63.2 54.9 37.1 26.9 26.3 21.9 108 169 A G T 3 S+ 0 0 26 1,-0.2 2,-0.6 10,-0.0 -1,-0.3 0.616 100.8 139.7 66.4 13.5 24.3 29.1 21.3 109 170 A A < - 0 0 1 -3,-2.1 -4,-3.0 6,-0.0 2,-0.6 -0.811 31.7-172.1 -98.5 118.3 26.2 31.4 23.8 110 171 A Y B +A 104 0A 60 -2,-0.6 4,-0.4 -106,-0.4 -102,-0.4 -0.931 59.7 10.1-107.3 119.4 26.5 35.1 22.9 111 172 A G S > S- 0 0 0 -8,-2.9 4,-1.8 -2,-0.6 -10,-0.3 0.135 91.2 -84.5 93.5 149.5 28.8 37.0 25.2 112 173 A V H > S+ 0 0 0 -12,-2.4 4,-2.8 1,-0.2 5,-0.2 0.806 123.7 56.3 -59.3 -35.0 31.1 35.9 27.9 113 174 A E H > S+ 0 0 8 -105,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.956 110.3 43.8 -64.0 -49.6 28.4 35.7 30.6 114 175 A A H > S+ 0 0 1 -4,-0.4 4,-2.2 -106,-0.4 -1,-0.2 0.844 115.2 51.2 -62.9 -33.0 26.3 33.3 28.6 115 176 A A H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 5,-0.5 0.912 105.7 54.0 -70.3 -43.5 29.5 31.4 27.7 116 177 A A H X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.2 6,-1.3 0.908 112.3 45.5 -56.9 -42.4 30.5 31.1 31.3 117 178 A Q H X S+ 0 0 63 -4,-2.0 4,-1.4 4,-0.3 -2,-0.2 0.935 115.5 44.3 -67.6 -48.0 27.2 29.5 32.2 118 179 A V H < S+ 0 0 50 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.890 125.6 31.0 -66.5 -40.4 27.0 27.1 29.3 119 180 A Y H < S+ 0 0 23 -4,-2.9 -2,-0.2 -5,-0.2 -3,-0.2 0.802 139.7 13.7 -90.4 -31.2 30.6 25.9 29.6 120 181 A F H < S- 0 0 49 -4,-2.2 -3,-0.2 -5,-0.5 -2,-0.2 0.369 88.8-124.4-127.5 3.8 31.3 26.2 33.3 121 182 A G S < S+ 0 0 66 -4,-1.4 -4,-0.3 -5,-0.4 2,-0.3 0.871 78.3 102.1 53.1 39.0 27.9 26.7 34.9 122 183 A K S S- 0 0 60 -6,-1.3 -2,-0.2 -9,-0.1 2,-0.2 -0.892 78.6 -94.2-143.0 171.4 29.2 29.9 36.6 123 184 A H > - 0 0 73 -2,-0.3 3,-2.2 -7,-0.1 4,-0.2 -0.599 39.5-114.0 -86.6 152.1 29.1 33.6 36.2 124 185 A V G > S+ 0 0 0 1,-0.3 3,-1.7 -2,-0.2 -1,-0.1 0.863 116.2 59.1 -55.6 -37.4 31.9 35.3 34.2 125 186 A W G 3 S+ 0 0 101 1,-0.3 -1,-0.3 -110,-0.1 -110,-0.1 0.590 101.6 56.0 -70.0 -7.4 33.1 37.0 37.4 126 187 A E G < S+ 0 0 100 -3,-2.2 -1,-0.3 -110,-0.1 -2,-0.2 0.364 82.9 121.0-102.8 3.8 33.6 33.6 39.0 127 188 A L < - 0 0 17 -3,-1.7 2,-0.1 -4,-0.2 -109,-0.1 -0.379 55.0-137.5 -73.4 144.6 35.9 32.3 36.3 128 189 A S > - 0 0 43 -2,-0.1 4,-2.2 1,-0.1 3,-0.2 -0.410 32.8 -97.9 -89.3 173.3 39.5 31.1 37.0 129 190 A L H > S+ 0 0 18 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.926 124.1 49.1 -58.1 -49.1 42.4 31.9 34.7 130 191 A D H > S+ 0 0 29 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.788 112.3 49.5 -64.0 -27.5 42.3 28.6 32.8 131 192 A E H > S+ 0 0 31 -3,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.871 109.6 50.6 -78.1 -37.4 38.5 29.0 32.3 132 193 A A H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.905 108.3 52.9 -64.7 -42.6 38.9 32.6 31.0 133 194 A A H X S+ 0 0 0 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.846 103.9 57.7 -62.6 -34.4 41.6 31.4 28.5 134 195 A L H >X S+ 0 0 20 -4,-1.0 4,-0.7 1,-0.2 3,-0.6 0.912 105.8 48.5 -64.3 -41.8 39.2 28.8 27.3 135 196 A L H >< S+ 0 0 0 -4,-1.5 3,-1.2 1,-0.2 -2,-0.2 0.917 108.2 54.4 -64.1 -42.4 36.6 31.4 26.3 136 197 A A H 3< S+ 0 0 0 -4,-1.9 4,-0.3 1,-0.3 -1,-0.2 0.682 100.9 61.7 -64.9 -18.0 39.2 33.5 24.5 137 198 A A H << S+ 0 0 0 -4,-0.9 3,-0.4 -3,-0.6 4,-0.4 0.751 93.6 67.3 -79.1 -22.7 40.2 30.4 22.4 138 199 A L S X< S+ 0 0 0 -3,-1.2 3,-1.5 -4,-0.7 7,-0.2 0.859 77.5 72.0 -70.5 -41.2 36.7 30.2 20.9 139 200 A P T 3 S+ 0 0 23 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.820 87.4 68.2 -46.1 -37.4 36.3 33.3 18.7 140 201 A K T 3 S- 0 0 104 -3,-0.4 -2,-0.1 -4,-0.3 -3,-0.1 0.901 135.3 -25.6 -49.5 -45.7 38.7 31.9 16.1 141 202 A A X> - 0 0 30 -3,-1.5 4,-1.8 -4,-0.4 3,-0.6 -0.433 62.6-163.2-173.7 87.4 36.2 29.2 15.2 142 203 A P H 3> S+ 0 0 25 0, 0.0 4,-0.6 0, 0.0 -2,-0.1 0.820 91.0 46.9 -44.6 -46.4 33.6 28.2 18.0 143 204 A A H 34 S+ 0 0 58 1,-0.2 3,-0.3 2,-0.2 6,-0.1 0.851 112.2 49.5 -70.5 -35.1 32.6 25.0 16.4 144 205 A K H <4 S+ 0 0 99 -3,-0.6 -1,-0.2 1,-0.2 9,-0.1 0.783 122.2 32.6 -75.4 -26.7 36.1 23.8 15.7 145 206 A Y H < S+ 0 0 26 -4,-1.8 -1,-0.2 -7,-0.2 -2,-0.2 0.282 81.1 139.9-113.4 10.1 37.3 24.5 19.2 146 207 A N >X - 0 0 0 -4,-0.6 4,-1.8 -3,-0.3 3,-1.0 -0.324 47.8-145.2 -57.1 126.5 34.1 23.7 21.2 147 208 A P T 34 S+ 0 0 28 0, 0.0 -1,-0.2 0, 0.0 8,-0.1 0.714 91.3 70.0 -68.0 -19.1 35.1 21.9 24.4 148 209 A F T 34 S+ 0 0 121 1,-0.2 -2,-0.1 2,-0.1 -3,-0.0 0.748 123.6 3.6 -71.4 -24.4 31.9 19.8 24.3 149 210 A Y T <4 S+ 0 0 126 -3,-1.0 -1,-0.2 -6,-0.1 -3,-0.1 0.374 137.1 43.2-142.9 2.9 32.9 17.7 21.2 150 211 A H X + 0 0 50 -4,-1.8 4,-2.7 -5,-0.1 3,-0.3 -0.278 63.2 149.9-141.6 45.0 36.5 18.8 20.3 151 212 A P H > + 0 0 70 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.744 69.8 59.9 -53.0 -26.9 38.0 18.9 23.8 152 213 A E H > S+ 0 0 105 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.973 111.3 36.2 -67.3 -56.2 41.4 18.0 22.4 153 214 A R H > S+ 0 0 76 -3,-0.3 4,-2.7 1,-0.2 5,-0.2 0.877 115.8 57.5 -64.1 -37.5 41.6 21.0 20.1 154 215 A A H X S+ 0 0 3 -4,-2.7 4,-2.4 -8,-0.3 -2,-0.2 0.939 108.7 44.2 -57.6 -51.0 39.9 23.2 22.8 155 216 A L H X S+ 0 0 81 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.898 112.8 52.7 -61.1 -43.9 42.5 22.3 25.4 156 217 A Q H X S+ 0 0 142 -4,-2.0 4,-1.0 1,-0.2 -1,-0.2 0.909 113.1 42.7 -60.4 -44.2 45.4 22.8 22.9 157 218 A R H X S+ 0 0 30 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.856 109.0 59.0 -74.6 -31.1 44.1 26.3 21.9 158 219 A R H X S+ 0 0 17 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.929 106.9 47.1 -60.4 -45.5 43.4 27.2 25.6 159 220 A N H X S+ 0 0 42 -4,-2.2 4,-1.7 1,-0.2 -1,-0.2 0.790 108.6 55.8 -67.5 -26.0 47.0 26.6 26.5 160 221 A L H X S+ 0 0 87 -4,-1.0 4,-2.2 2,-0.2 -1,-0.2 0.894 107.1 49.4 -70.7 -39.9 48.0 28.7 23.4 161 222 A V H X S+ 0 0 2 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.943 109.5 52.0 -61.9 -46.7 45.9 31.5 24.8 162 223 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.861 108.2 51.5 -57.9 -38.1 47.7 31.1 28.1 163 224 A K H X S+ 0 0 98 -4,-1.7 4,-2.7 2,-0.2 -1,-0.2 0.919 108.2 51.4 -65.9 -42.7 51.0 31.3 26.4 164 225 A R H X S+ 0 0 32 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.912 109.5 50.6 -60.3 -40.7 49.9 34.6 24.7 165 226 A M H <>S+ 0 0 0 -4,-2.4 5,-2.4 1,-0.2 6,-0.8 0.896 110.0 50.4 -63.5 -39.7 48.9 36.0 28.1 166 227 A L H ><5S+ 0 0 53 -4,-2.0 3,-1.2 1,-0.2 -2,-0.2 0.942 110.0 49.3 -62.8 -48.2 52.3 35.0 29.4 167 228 A E H 3<5S+ 0 0 108 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.837 110.9 49.7 -60.8 -36.5 54.2 36.7 26.6 168 229 A E T 3<5S- 0 0 65 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.505 115.9-116.7 -80.2 -7.4 52.1 39.9 27.0 169 230 A G T < 5S+ 0 0 60 -3,-1.2 -3,-0.2 -4,-0.5 -2,-0.1 0.647 78.1 126.5 82.0 15.6 52.9 39.9 30.7 170 231 A Y S - 0 0 59 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.396 32.4-105.9 -87.9 166.7 53.3 35.2 35.7 173 234 A P H > S+ 0 0 78 0, 0.0 4,-3.0 0, 0.0 5,-0.2 0.921 122.8 52.7 -56.7 -42.6 55.3 32.1 34.9 174 235 A E H > S+ 0 0 133 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.939 109.4 46.7 -57.9 -52.0 53.8 30.5 38.0 175 236 A Q H > S+ 0 0 73 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.907 113.4 51.2 -57.9 -41.8 50.2 31.3 37.0 176 237 A Y H X S+ 0 0 59 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.947 108.3 49.4 -60.4 -53.5 51.0 29.9 33.5 177 238 A E H X S+ 0 0 114 -4,-3.0 4,-0.6 1,-0.2 -1,-0.2 0.889 115.6 44.7 -54.0 -43.1 52.5 26.6 34.8 178 239 A E H >< S+ 0 0 129 -4,-2.2 3,-0.5 -5,-0.2 4,-0.2 0.915 113.3 49.2 -69.6 -44.9 49.5 26.0 37.0 179 240 A A H >< S+ 0 0 4 -4,-2.7 3,-1.5 1,-0.2 -2,-0.2 0.885 106.0 54.0 -65.4 -41.2 46.8 27.0 34.4 180 241 A V H 3< S+ 0 0 22 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.705 107.7 53.6 -68.7 -16.0 48.1 24.9 31.5 181 242 A N T << 0 0 121 -4,-0.6 -1,-0.3 -3,-0.5 -2,-0.2 0.457 360.0 360.0 -94.8 -1.2 48.0 21.9 33.8 182 243 A K < 0 0 139 -3,-1.5 -2,-0.2 -4,-0.2 -1,-0.2 0.856 360.0 360.0 -76.0 360.0 44.3 22.5 34.7