==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-NOV-03 1RCJ . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR P.S.PADAYATTI,M.S.HELFAND,M.A.TOTIR,M.P.CAREY,A.M.HUJER, . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11281.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 69.8 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 . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 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 . 7 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 34.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 0 0 0 1 0 0 2 1 2 1 1 0 0 1 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 . 0 2 0 1 0 0 1 2 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 . 2 0 0 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 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 26 A S 0 0 67 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 151.9 61.7 58.0 9.7 2 27 A P - 0 0 54 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.117 360.0 -58.7 -82.3-175.2 62.0 58.2 13.5 3 28 A Q > - 0 0 97 1,-0.1 4,-2.5 258,-0.1 5,-0.2 -0.276 56.5-107.4 -63.1 152.3 60.1 56.0 16.0 4 29 A P H > S+ 0 0 3 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.905 119.0 48.3 -49.1 -49.2 56.3 56.1 15.7 5 30 A L H > S+ 0 0 53 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.888 111.7 49.7 -63.1 -37.6 55.8 58.1 18.9 6 31 A E H > S+ 0 0 107 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.905 111.6 49.4 -67.3 -38.0 58.5 60.6 17.9 7 32 A Q H X S+ 0 0 19 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.898 107.7 53.7 -67.0 -39.9 56.8 61.0 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.925 110.3 47.9 -59.5 -43.3 53.4 61.5 16.2 9 34 A K H X S+ 0 0 95 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.930 109.0 52.7 -63.9 -43.8 54.8 64.3 18.3 10 35 A L H X S+ 0 0 70 -4,-2.3 4,-2.8 1,-0.2 -1,-0.2 0.877 106.3 55.6 -59.1 -36.5 56.5 65.9 15.2 11 36 A S H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 6,-0.3 0.910 107.3 47.1 -65.4 -40.4 53.1 65.8 13.5 12 37 A E H X>S+ 0 0 30 -4,-1.8 4,-2.4 2,-0.2 5,-0.5 0.919 113.5 50.2 -65.3 -41.1 51.4 67.8 16.4 13 38 A S H <5S+ 0 0 92 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.922 115.6 41.3 -61.5 -45.1 54.3 70.2 16.3 14 39 A Q H <5S+ 0 0 106 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.891 123.5 37.7 -72.8 -36.4 54.0 70.7 12.6 15 40 A L H <5S- 0 0 7 -4,-2.8 228,-0.4 -5,-0.2 -2,-0.2 0.682 92.4-136.5 -87.4 -20.1 50.2 70.8 12.4 16 41 A S T <5S+ 0 0 95 -4,-2.4 2,-0.2 1,-0.3 -3,-0.2 0.705 71.9 104.5 66.2 22.8 49.5 72.8 15.6 17 42 A G S -A 232 0A 36 5,-2.6 4,-2.4 -2,-0.4 207,-0.3 -0.553 28.6-147.7 -67.5 126.9 47.4 43.6 17.2 26 51 A L T 4 S+ 0 0 22 205,-2.5 -1,-0.2 -2,-0.3 206,-0.1 0.907 91.8 46.7 -65.9 -40.8 44.2 42.6 15.4 27 52 A A T 4 S+ 0 0 76 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.899 129.9 17.7 -70.3 -39.4 44.2 39.0 16.6 28 53 A S T 4 S- 0 0 74 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.676 91.4-122.5-109.4 -19.7 45.0 39.6 20.3 29 54 A G < + 0 0 18 -4,-2.4 2,-0.2 1,-0.3 -3,-0.1 0.517 49.2 163.5 86.8 5.6 44.2 43.2 21.1 30 55 A R - 0 0 124 -5,-0.1 -5,-2.6 -6,-0.1 2,-0.6 -0.401 35.0-135.7 -59.2 124.7 47.8 43.9 22.3 31 56 A T E +B 24 0A 75 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.758 30.8 170.4 -87.0 120.2 48.2 47.7 22.3 32 57 A L E + 0 0 31 -9,-3.0 2,-0.4 -2,-0.6 -8,-0.2 0.832 68.6 17.7 -95.0 -42.1 51.6 48.7 20.8 33 58 A T E +B 23 0A 11 -10,-1.3 -10,-2.1 -29,-0.0 2,-0.3 -0.999 61.7 174.8-134.0 136.0 51.3 52.5 20.6 34 59 A A E +B 22 0A 55 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.937 4.2 168.1-144.1 115.9 48.8 54.7 22.4 35 60 A W E S-B 21 0A 53 -14,-2.5 -14,-2.9 -2,-0.3 4,-0.1 -0.981 80.5 -18.6-134.2 119.4 48.9 58.5 22.1 36 61 A R S > S+ 0 0 72 -2,-0.4 3,-1.7 -16,-0.2 123,-0.1 0.831 88.3 157.0 51.9 34.8 45.9 60.6 23.4 37 62 A A T 3 + 0 0 10 1,-0.3 122,-2.7 -16,-0.1 123,-0.4 0.682 66.5 45.1 -66.1 -18.6 44.1 57.3 23.1 38 63 A D T 3 S+ 0 0 138 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.263 92.6 102.2-108.4 10.0 41.5 58.2 25.6 39 64 A E S < S- 0 0 57 -3,-1.7 2,-0.2 -4,-0.1 120,-0.1 -0.657 76.4-106.5 -92.7 150.9 40.8 61.7 24.2 40 65 A R + 0 0 85 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.552 37.3 173.4 -81.8 141.0 37.8 62.5 22.0 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.2 -2,-0.2 2,-0.1 -0.988 41.0 -98.6-140.8 145.0 38.0 63.1 18.3 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.471 27.2-148.8 -64.3 135.6 35.3 63.6 15.7 43 68 A M > + 0 0 4 111,-2.4 3,-1.8 93,-0.2 112,-0.1 0.807 28.4 175.4 -73.8 -32.2 34.7 60.2 13.9 44 69 A M G > - 0 0 0 110,-0.5 3,-1.7 100,-0.4 -1,-0.1 -0.246 68.7 -15.1 56.0-146.6 33.7 61.9 10.6 45 70 A S G > S+ 0 0 23 1,-0.3 3,-1.8 167,-0.3 -1,-0.3 0.582 120.4 84.7 -64.3 -10.6 33.1 59.3 7.9 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.3 4,-0.7 0.750 73.0 76.1 -65.8 -16.2 34.8 56.5 9.9 47 72 A F H <> S+ 0 0 1 -3,-1.7 4,-2.5 1,-0.3 -1,-0.3 0.771 77.2 77.7 -63.1 -22.2 31.4 56.0 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.3 0.790 88.3 54.5 -60.2 -28.6 30.3 54.2 8.4 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.5 -4,-0.3 -1,-0.2 0.947 110.3 44.9 -70.4 -45.8 32.2 51.0 9.3 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.900 109.8 58.6 -62.7 -39.4 30.5 50.8 12.8 51 76 A L H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.932 107.2 44.6 -53.2 -51.2 27.2 51.5 11.0 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.766 106.0 61.0 -71.2 -21.2 27.5 48.5 8.7 53 78 A G H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 -1,-0.2 0.910 106.3 47.6 -67.3 -39.0 28.6 46.4 11.7 54 79 A A H X S+ 0 0 4 -4,-1.9 4,-1.7 2,-0.2 -2,-0.2 0.879 110.8 51.2 -67.7 -37.5 25.2 47.2 13.2 55 80 A V H X S+ 0 0 0 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.941 109.6 49.8 -63.9 -45.7 23.4 46.3 9.9 56 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.852 105.7 57.1 -61.8 -35.0 25.3 43.0 9.7 57 82 A A H X S+ 0 0 27 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.900 107.3 48.8 -62.2 -40.7 24.2 42.3 13.3 58 83 A R H <>S+ 0 0 69 -4,-1.7 5,-2.5 2,-0.2 6,-0.8 0.883 110.1 51.1 -65.6 -38.0 20.6 42.7 12.2 59 84 A V H ><5S+ 0 0 37 -4,-2.1 3,-1.4 4,-0.2 -2,-0.2 0.936 108.7 51.4 -63.3 -45.2 21.2 40.4 9.2 60 85 A D H 3<5S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.858 108.9 51.2 -59.2 -37.3 22.6 37.8 11.6 61 86 A A T 3<5S- 0 0 68 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.523 117.8-112.6 -78.2 -7.7 19.6 38.0 13.8 62 87 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.611 91.1 110.7 84.7 12.7 17.2 37.5 10.8 63 88 A D S - 0 0 116 -2,-0.3 3,-0.9 1,-0.1 29,-0.4 -1.000 16.8-143.1-134.4 134.9 18.8 40.9 4.5 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.8 1,-0.2 30,-0.5 0.774 106.0 58.6 -68.4 -20.8 21.7 42.3 2.6 67 92 A E T 3 S+ 0 0 136 27,-0.2 -1,-0.2 26,-0.2 2,-0.0 0.706 76.7 116.9 -75.9 -23.1 19.6 41.4 -0.5 68 93 A R < - 0 0 93 -3,-0.9 26,-1.7 25,-0.1 2,-0.5 -0.259 62.2-136.5 -55.5 123.7 16.6 43.6 0.5 69 94 A K E -F 93 0C 89 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.701 14.0-159.8 -88.0 126.9 16.0 46.3 -2.0 70 95 A I E -F 92 0C 25 22,-3.1 22,-1.9 -2,-0.5 2,-0.5 -0.911 3.4-156.3-105.6 126.9 15.3 49.8 -0.7 71 96 A H + 0 0 121 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.889 20.7 175.5-103.6 128.1 13.6 52.3 -3.0 72 97 A Y - 0 0 10 -2,-0.5 2,-0.2 15,-0.3 19,-0.1 -0.793 22.8-117.9-127.8 173.7 14.3 55.9 -2.2 73 98 A R > - 0 0 162 -2,-0.3 3,-1.8 1,-0.1 4,-0.4 -0.711 26.6-112.6-111.9 160.4 13.4 59.3 -3.7 74 99 A Q G > S+ 0 0 143 1,-0.3 3,-1.7 -2,-0.2 -1,-0.1 0.869 117.2 62.7 -59.4 -34.2 15.6 62.1 -5.0 75 100 A Q G 3 S+ 0 0 162 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.691 95.4 62.6 -63.7 -16.9 14.4 64.2 -2.0 76 101 A D G < S+ 0 0 65 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.617 83.0 104.3 -83.5 -12.8 16.1 61.6 0.2 77 102 A L < - 0 0 42 -3,-1.7 2,-0.2 -4,-0.4 4,-0.1 -0.481 49.9-170.6 -76.2 139.6 19.5 62.4 -1.2 78 103 A V - 0 0 43 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.686 44.9 -50.3-117.1 174.0 22.1 64.5 0.7 79 104 A D S S+ 0 0 129 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.210 116.8 17.9 -50.4 124.8 25.4 66.0 -0.2 80 105 A Y + 0 0 123 27,-0.1 27,-2.8 1,-0.1 28,-0.4 0.983 63.3 155.3 73.2 87.7 27.7 63.5 -2.0 81 106 A S > + 0 0 7 25,-0.2 4,-2.4 26,-0.2 5,-0.2 -0.484 3.2 161.8-137.5 61.0 25.9 60.5 -3.2 82 107 A P T 4 S+ 0 0 34 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.786 82.3 25.7 -55.9 -33.5 28.1 59.1 -6.1 83 108 A V T >4 S+ 0 0 37 2,-0.1 3,-1.7 -3,-0.1 4,-0.2 0.875 121.4 50.6 -97.3 -51.1 26.4 55.7 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.800 100.2 63.5 -62.2 -29.8 23.0 56.3 -4.7 85 110 A E G >< S+ 0 0 91 -4,-2.4 3,-0.5 1,-0.3 -1,-0.3 0.741 98.5 59.4 -67.9 -15.5 22.2 59.2 -7.1 86 111 A K G < S+ 0 0 135 -3,-1.7 -1,-0.3 -5,-0.2 3,-0.2 0.489 100.7 56.1 -88.9 -2.4 22.5 56.7 -9.9 87 112 A H G <> + 0 0 45 -3,-1.7 4,-2.1 -4,-0.2 -15,-0.3 -0.115 58.1 119.0-125.1 39.5 19.7 54.4 -8.6 88 113 A L T <4 S+ 0 0 62 -3,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.810 84.5 45.5 -71.0 -27.3 16.6 56.6 -8.2 89 114 A A T 4 S+ 0 0 101 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.881 128.1 20.7 -83.0 -39.4 14.8 54.3 -10.7 90 115 A D T 4 S- 0 0 76 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.549 93.3-138.5-111.7 -7.2 15.8 50.9 -9.4 91 116 A G < - 0 0 1 -4,-2.1 2,-0.3 -7,-0.1 -20,-0.2 -0.105 18.3 -97.4 76.7 179.3 16.9 51.3 -5.8 92 117 A M E -F 70 0C 1 -22,-1.9 -22,-3.1 -4,-0.1 2,-0.1 -0.985 26.3-115.5-138.5 147.2 19.8 49.6 -4.0 93 118 A T E > -F 69 0C 29 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.407 32.7-110.9 -77.1 161.1 20.1 46.5 -1.8 94 119 A V H > S+ 0 0 0 -26,-1.7 4,-2.3 -29,-0.4 -28,-0.2 0.919 121.7 51.1 -57.7 -42.2 21.1 46.9 1.8 95 120 A G H > S+ 0 0 13 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.905 109.2 49.6 -63.1 -41.8 24.4 45.2 1.0 96 121 A E H > S+ 0 0 88 -30,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.858 108.5 54.7 -63.2 -35.7 25.0 47.6 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.924 108.5 47.3 -65.0 -42.6 24.2 50.5 0.4 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.7 2,-0.2 5,-0.4 0.925 111.6 50.9 -64.8 -42.1 26.9 49.3 2.9 99 124 A A H X S+ 0 0 28 -4,-2.4 4,-2.5 1,-0.2 5,-0.5 0.919 113.1 46.0 -60.5 -41.4 29.3 48.9 0.0 100 125 A A H X S+ 0 0 3 -4,-2.5 6,-2.1 3,-0.2 4,-1.4 0.918 113.5 48.8 -67.8 -41.5 28.6 52.5 -1.2 101 126 A A H < S+ 0 0 0 -4,-2.8 4,-0.5 4,-0.3 -2,-0.2 0.928 122.8 31.5 -64.0 -45.0 28.8 54.0 2.3 102 127 A I H < S+ 0 0 0 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.946 126.8 36.4 -80.8 -48.8 32.1 52.3 3.2 103 128 A T H < S+ 0 0 17 -4,-2.5 87,-2.5 -5,-0.4 88,-0.8 0.710 136.3 19.9 -81.9 -19.7 33.9 52.1 -0.2 104 129 A M S < S- 0 0 53 -4,-1.4 -3,-0.2 -5,-0.5 -1,-0.2 0.425 95.6-125.1-124.3 -4.9 32.7 55.4 -1.7 105 130 A S - 0 0 14 -4,-0.5 2,-0.4 -5,-0.4 -4,-0.3 0.842 40.0-176.4 57.9 37.9 31.6 57.3 1.5 106 131 A D > - 0 0 0 -6,-2.1 4,-1.8 1,-0.2 -25,-0.2 -0.503 13.9-159.5 -66.8 117.7 28.2 57.8 -0.1 107 132 A N H > S+ 0 0 19 -27,-2.8 4,-2.3 -2,-0.4 34,-0.2 0.832 86.4 50.7 -74.1 -33.2 26.2 59.9 2.4 108 133 A S H > S+ 0 0 1 -28,-0.4 4,-2.5 -30,-0.3 5,-0.2 0.899 110.5 51.2 -70.0 -39.7 22.7 59.1 1.2 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.935 110.4 50.1 -60.9 -44.1 23.5 55.4 1.4 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.922 111.4 47.6 -60.7 -43.5 24.8 56.0 5.0 111 136 A N H X S+ 0 0 23 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.885 109.7 52.1 -67.4 -37.1 21.7 57.9 6.0 112 137 A L H X S+ 0 0 33 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.940 114.2 44.2 -62.9 -44.7 19.3 55.2 4.5 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.886 108.4 58.0 -64.7 -40.1 21.2 52.6 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.8 1,-0.2 3,-0.6 0.885 102.5 54.3 -60.5 -36.0 21.3 54.7 9.6 115 140 A A H ><5S+ 0 0 61 -4,-1.9 3,-1.9 1,-0.2 -1,-0.2 0.919 102.0 58.7 -64.7 -39.8 17.5 54.9 9.6 116 141 A T H 3<5S+ 0 0 29 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.743 107.7 46.1 -62.3 -24.3 17.3 51.0 9.6 117 142 A V T <<5S- 0 0 20 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.220 131.8 -85.5-102.7 13.2 19.3 50.7 12.8 118 143 A G T <>5 - 0 0 51 -3,-1.9 4,-1.5 4,-0.2 3,-0.3 0.689 65.5 -90.2 96.3 19.4 17.4 53.4 14.7 119 144 A G H > S+ 0 0 12 0, 0.0 4,-2.2 0, 0.0 17,-0.4 0.887 143.4 51.7 -52.2 -41.9 22.1 58.1 15.6 121 146 A A H > S+ 0 0 75 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.902 109.0 50.2 -63.7 -40.8 20.6 57.0 18.9 122 147 A G H X S+ 0 0 20 -4,-1.5 4,-2.1 -3,-0.3 -1,-0.2 0.877 110.7 48.0 -64.9 -40.7 20.1 53.4 17.6 123 148 A L H X S+ 0 0 2 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.899 111.2 51.4 -67.6 -38.9 23.7 53.1 16.5 124 149 A T H X S+ 0 0 24 -4,-2.2 4,-2.2 -5,-0.3 -2,-0.2 0.901 108.7 50.9 -64.2 -38.2 24.9 54.5 19.8 125 150 A A H X S+ 0 0 41 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.901 108.2 52.8 -65.5 -38.8 22.7 51.9 21.6 126 151 A F H X S+ 0 0 26 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.918 107.5 51.8 -61.2 -43.4 24.3 49.2 19.4 127 152 A L H ><>S+ 0 0 2 -4,-2.3 5,-2.6 1,-0.2 3,-0.6 0.923 109.2 49.1 -60.1 -43.7 27.8 50.5 20.5 128 153 A R H ><5S+ 0 0 83 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.894 106.6 58.3 -62.6 -36.7 26.8 50.3 24.1 129 154 A Q H 3<5S+ 0 0 153 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.760 106.8 46.8 -65.0 -26.2 25.5 46.7 23.5 130 155 A I T <<5S- 0 0 13 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.287 127.8 -95.8 -99.0 12.1 28.9 45.6 22.3 131 156 A G T < 5S+ 0 0 39 -3,-1.6 2,-0.9 1,-0.2 -3,-0.2 0.580 82.5 130.0 93.4 6.8 30.7 47.2 25.2 132 157 A D < + 0 0 6 -5,-2.6 -1,-0.2 -6,-0.2 -2,-0.2 -0.863 22.8 170.2 -97.8 106.7 31.8 50.6 23.8 133 158 A N S S+ 0 0 117 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.237 70.6 49.5-100.6 13.6 30.6 53.1 26.4 134 159 A V S S+ 0 0 44 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.767 82.4 85.9-116.5 -51.8 32.4 56.1 24.8 135 160 A T - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.253 55.9-179.3 -58.4 138.7 31.7 56.3 21.1 136 161 A R - 0 0 75 19,-2.4 2,-0.5 16,-0.1 19,-0.4 -0.995 22.6-158.6-146.5 136.8 28.6 58.2 20.2 137 162 A L + 0 0 3 -17,-0.4 -13,-0.2 -2,-0.4 3,-0.1 -0.957 22.0 159.0-111.8 135.6 26.7 59.2 17.0 138 163 A D + 0 0 58 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.622 55.7 42.4-126.1 -28.1 24.4 62.2 17.3 139 164 A R S S- 0 0 33 -19,-0.1 -1,-0.1 1,-0.1 2,-0.1 -0.716 79.1 -98.6-123.2 170.3 23.8 63.5 13.9 140 165 A W >> - 0 0 98 -2,-0.2 3,-2.3 -3,-0.1 4,-1.4 -0.384 53.8 -78.4 -84.8 168.4 23.2 62.3 10.3 141 166 A A T 34 S+ 0 0 6 1,-0.3 4,-0.2 -34,-0.2 -33,-0.1 0.633 122.6 40.4 -37.2 -44.7 25.7 62.0 7.5 142 167 A T T 34 S+ 0 0 36 1,-0.1 -1,-0.3 2,-0.1 -34,-0.0 0.328 119.1 42.7 -98.0 12.4 26.2 65.5 6.3 143 168 A E T X4 S+ 0 0 93 -3,-2.3 3,-1.0 2,-0.0 -2,-0.2 0.499 90.3 82.7-125.5 -14.5 26.2 67.3 9.7 144 169 A L T 3< S+ 0 0 5 -4,-1.4 -100,-0.4 1,-0.2 3,-0.3 0.575 82.7 61.0 -73.8 -7.2 28.4 65.0 11.9 145 170 A N T 3 + 0 0 52 1,-0.2 69,-2.5 -4,-0.2 -1,-0.2 0.173 63.8 111.8-106.8 23.8 31.8 66.4 10.8 146 171 A E < - 0 0 83 -3,-1.0 -1,-0.2 67,-0.2 -2,-0.1 0.791 59.5-160.0 -63.3 -29.1 31.4 70.0 11.9 147 172 A A - 0 0 8 -3,-0.3 93,-0.1 1,-0.1 70,-0.1 0.845 11.6-174.2 51.8 45.8 34.0 69.4 14.6 148 173 A L > - 0 0 60 1,-0.1 3,-1.7 5,-0.1 -1,-0.1 -0.418 34.2-101.2 -68.5 142.1 33.1 72.3 16.9 149 174 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.397 106.8 13.6 -64.6 140.9 35.6 72.7 19.8 150 175 A G T 3 S+ 0 0 86 1,-0.2 2,-0.7 -3,-0.1 -2,-0.1 0.465 93.8 132.2 74.6 -0.1 34.3 71.3 23.1 151 176 A D < - 0 0 32 -3,-1.7 -1,-0.2 1,-0.1 -4,-0.0 -0.774 38.2-171.2 -91.1 115.9 31.5 69.5 21.2 152 177 A A > + 0 0 35 -2,-0.7 3,-0.8 -3,-0.1 -1,-0.1 0.523 47.8 118.2 -81.8 -8.0 31.2 65.8 22.3 153 178 A R T 3 S+ 0 0 88 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.313 79.8 4.9 -63.0 143.7 28.8 64.9 19.5 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.4 -112,-0.1 -110,-0.5 0.844 99.7 135.5 55.2 43.5 29.8 62.3 17.0 155 180 A T E < +E 42 0B 1 -3,-0.8 -19,-2.4 -19,-0.4 2,-0.3 -0.759 31.1 177.3-121.1 164.2 33.1 61.5 18.6 156 181 A T E -E 41 0B 0 -115,-2.2 -115,-2.4 -2,-0.3 3,-0.1 -0.795 27.2-120.5-143.5-178.2 35.0 58.4 19.5 157 182 A T > - 0 0 4 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.933 27.5-114.5-125.0 156.4 38.5 57.9 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.922 117.9 48.5 -56.6 -42.2 41.3 56.0 19.4 159 184 A A H > S+ 0 0 27 -122,-2.7 4,-2.2 2,-0.2 5,-0.2 0.903 113.0 46.4 -64.5 -41.7 41.2 53.3 22.1 160 185 A S H > S+ 0 0 18 -123,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.927 114.0 47.2 -66.7 -47.1 37.4 52.9 21.8 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.907 112.6 48.9 -63.1 -42.8 37.3 52.8 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.943 114.3 46.1 -62.0 -46.4 40.2 50.3 17.8 163 188 A A H X S+ 0 0 34 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.904 113.5 49.2 -62.8 -41.1 38.5 48.0 20.4 164 189 A T H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 5,-0.2 0.925 110.6 49.0 -67.1 -43.7 35.2 48.3 18.6 165 190 A L H X S+ 0 0 2 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.917 111.5 50.6 -62.3 -41.6 36.6 47.5 15.2 166 191 A R H X>S+ 0 0 69 -4,-2.4 4,-2.5 -5,-0.2 5,-0.6 0.917 109.7 50.5 -62.1 -42.5 38.4 44.5 16.7 167 192 A K H X5S+ 0 0 44 -4,-2.4 4,-1.4 1,-0.2 6,-0.6 0.925 113.1 45.5 -60.3 -44.4 35.1 43.3 18.3 168 193 A L H <5S+ 0 0 0 -4,-2.5 6,-0.2 1,-0.2 -2,-0.2 0.896 119.9 39.5 -66.9 -38.8 33.2 43.6 15.0 169 194 A L H <5S+ 0 0 15 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.782 134.2 8.6 -83.2 -27.3 35.9 42.0 12.9 170 195 A T H <5S+ 0 0 49 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.574 98.4 84.9-133.7 -11.2 37.1 39.2 15.2 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.8 -119,-0.2 5,-0.2 -0.155 36.9-103.1 -63.7 166.1 28.7 35.6 12.3 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.935 123.5 48.6 -58.1 -47.3 31.7 34.3 10.3 177 202 A R H > S+ 0 0 198 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.905 112.0 48.6 -61.6 -40.2 30.2 35.5 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.903 109.4 52.0 -68.1 -40.2 29.4 38.9 8.4 179 204 A Q H X S+ 0 0 33 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.923 111.9 47.5 -59.4 -43.2 32.9 39.3 9.8 180 205 A R H X S+ 0 0 177 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.880 111.3 51.0 -65.7 -38.3 34.3 38.4 6.4 181 206 A Q H X S+ 0 0 59 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.924 108.8 49.5 -65.6 -45.3 31.9 40.9 4.7 182 207 A L H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.919 112.8 48.7 -61.6 -42.3 32.8 43.8 6.9 183 208 A L H X S+ 0 0 60 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.934 109.6 51.4 -62.6 -46.0 36.5 43.2 6.3 184 209 A Q H X S+ 0 0 89 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.894 105.3 56.2 -62.3 -37.5 36.0 42.9 2.5 185 210 A W H < S+ 0 0 10 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.921 110.3 45.5 -60.4 -41.2 34.2 46.3 2.5 186 211 A M H >< S+ 0 0 1 -4,-1.7 22,-2.0 1,-0.2 3,-1.5 0.903 110.3 53.2 -68.0 -37.8 37.2 47.9 4.1 187 212 A V H 3< S+ 0 0 32 -4,-2.5 -2,-0.2 20,-0.3 -1,-0.2 0.890 107.3 55.6 -61.7 -35.4 39.6 46.1 1.7 188 213 A D T 3< S+ 0 0 66 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.327 72.2 144.0 -82.4 8.9 37.5 47.5 -1.1 189 214 A D < - 0 0 0 -3,-1.5 -86,-0.2 19,-0.2 -85,-0.1 -0.252 26.4-174.9 -52.5 125.9 37.7 51.2 -0.2 190 215 A R S S+ 0 0 131 -87,-2.5 -1,-0.2 3,-0.2 5,-0.2 0.672 73.2 65.2 -95.4 -20.9 37.9 53.3 -3.4 191 216 A V S S- 0 0 72 -88,-0.8 -1,-0.1 1,-0.1 4,-0.1 0.937 128.8 -7.0 -70.2 -47.0 38.5 56.6 -1.7 192 217 A A S > S+ 0 0 11 16,-0.1 4,-3.0 -89,-0.1 5,-0.2 0.625 112.3 86.2-124.1 -20.2 41.9 56.0 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.919 94.7 41.5 -51.2 -58.8 42.7 52.3 -0.7 194 219 A P H > S+ 0 0 56 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.891 115.4 52.0 -58.8 -39.6 44.3 52.5 -4.2 195 220 A L H > S+ 0 0 113 2,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.946 110.6 48.0 -62.5 -47.1 46.2 55.7 -3.3 196 221 A I H >X S+ 0 0 35 -4,-3.0 3,-1.3 1,-0.2 4,-0.9 0.924 109.8 52.0 -60.8 -44.0 47.6 54.1 -0.1 197 222 A R H >< S+ 0 0 95 -4,-2.6 3,-0.8 1,-0.3 -1,-0.2 0.885 101.5 62.5 -60.2 -35.1 48.7 51.0 -2.0 198 223 A S H 3< S+ 0 0 88 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.741 113.2 34.4 -62.3 -23.2 50.4 53.2 -4.5 199 224 A V H << S+ 0 0 110 -3,-1.3 -1,-0.2 -4,-0.8 -2,-0.2 0.402 96.7 99.1-112.3 1.4 52.8 54.5 -1.8 200 225 A L S << S- 0 0 30 -4,-0.9 3,-0.1 -3,-0.8 6,-0.0 -0.669 78.8-111.8 -87.8 144.2 53.1 51.3 0.3 201 226 A P > - 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