==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 15-MAY-06 2H0Y . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR F.VAN DEN AKKER,P.S.PADAYATTI . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11218.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 70.6 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 . 94 35.5 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 1 2 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 69 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 149.8 61.5 58.5 9.7 2 27 A P - 0 0 52 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.094 360.0 -63.8 -75.9-179.9 61.6 58.8 13.6 3 28 A Q > - 0 0 96 1,-0.1 4,-2.3 258,-0.1 5,-0.2 -0.247 56.8-105.0 -61.0 157.4 60.0 56.4 16.1 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.935 118.7 47.8 -50.4 -57.2 56.2 56.3 15.9 5 30 A L H > S+ 0 0 69 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.855 112.9 48.7 -55.7 -38.9 55.6 58.4 19.0 6 31 A E H > S+ 0 0 99 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 110.9 49.8 -72.0 -34.8 58.1 61.0 18.0 7 32 A Q H X S+ 0 0 19 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.898 108.5 53.8 -68.9 -38.4 56.6 61.3 14.5 8 33 A I H X S+ 0 0 0 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.930 110.2 47.0 -60.3 -43.9 53.2 61.7 16.1 9 34 A K H X S+ 0 0 91 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.923 109.7 53.0 -63.4 -43.5 54.5 64.6 18.2 10 35 A L H X S+ 0 0 76 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.886 105.6 56.2 -58.7 -38.0 56.1 66.2 15.2 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 6,-0.3 0.904 107.3 46.8 -63.3 -40.8 52.8 66.0 13.4 12 37 A E H X>S+ 0 0 28 -4,-1.7 4,-2.3 2,-0.2 5,-0.6 0.907 112.1 51.8 -66.3 -41.2 51.0 68.0 16.2 13 38 A S H <5S+ 0 0 90 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.937 115.2 41.0 -58.9 -47.8 53.8 70.5 16.2 14 39 A Q H <5S+ 0 0 118 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.832 122.1 39.8 -72.4 -32.6 53.6 71.0 12.4 15 40 A L H <5S- 0 0 7 -4,-2.4 228,-0.5 -5,-0.2 -2,-0.2 0.674 93.0-138.6 -89.6 -19.2 49.8 71.0 12.2 16 41 A S T <5S+ 0 0 95 -4,-2.3 2,-0.2 1,-0.3 -3,-0.2 0.742 71.9 98.3 64.6 24.5 49.1 73.0 15.4 17 42 A G S -A 232 0A 36 5,-2.5 4,-2.4 -2,-0.4 207,-0.3 -0.560 27.2-148.6 -67.9 125.3 47.2 43.9 17.2 26 51 A L T 4 S+ 0 0 21 205,-2.5 -1,-0.2 -2,-0.4 206,-0.1 0.924 91.6 48.2 -64.7 -44.2 44.1 42.8 15.5 27 52 A A T 4 S+ 0 0 72 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.903 129.9 15.6 -65.4 -42.1 44.2 39.2 16.7 28 53 A S T 4 S- 0 0 72 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.675 91.5-122.0-109.6 -20.4 44.8 39.9 20.4 29 54 A G < + 0 0 18 -4,-2.4 -3,-0.1 1,-0.3 2,-0.1 0.491 50.0 163.4 89.2 3.3 44.0 43.5 21.0 30 55 A R - 0 0 128 -5,-0.1 -5,-2.5 -6,-0.1 2,-0.6 -0.361 35.7-134.0 -57.8 125.8 47.5 44.2 22.3 31 56 A T E +B 24 0A 74 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.754 30.0 172.8 -87.5 123.1 48.0 48.0 22.3 32 57 A L E + 0 0 33 -9,-3.1 2,-0.4 -2,-0.6 -1,-0.2 0.852 67.5 13.4 -94.8 -43.7 51.4 49.0 20.8 33 58 A T E +B 23 0A 10 -10,-1.1 -10,-2.2 -29,-0.0 -1,-0.4 -0.996 62.8 179.0-136.9 138.2 51.2 52.7 20.6 34 59 A A E +B 22 0A 53 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.982 4.6 170.1-143.2 127.1 48.7 55.1 22.2 35 60 A W E S-B 21 0A 53 -14,-2.5 -14,-2.8 -2,-0.4 4,-0.1 -0.953 80.9 -19.5-142.6 118.2 48.6 58.9 22.0 36 61 A R S > S+ 0 0 72 -2,-0.4 3,-1.5 -16,-0.2 123,-0.1 0.846 87.4 157.2 51.2 37.4 45.7 60.9 23.3 37 62 A A T 3 + 0 0 9 1,-0.3 122,-2.5 -16,-0.1 123,-0.5 0.683 66.9 44.8 -67.2 -19.4 43.9 57.5 23.0 38 63 A D T 3 S+ 0 0 139 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.237 92.7 103.3-107.7 11.3 41.2 58.4 25.5 39 64 A E S < S- 0 0 59 -3,-1.5 2,-0.2 -4,-0.1 120,-0.1 -0.690 76.2-107.4 -93.6 148.8 40.5 61.9 24.1 40 65 A R + 0 0 88 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.491 38.0 173.2 -78.1 142.3 37.5 62.7 22.0 41 66 A F E -E 156 0B 0 115,-2.3 115,-2.0 -2,-0.2 2,-0.2 -0.991 41.8 -97.1-144.2 146.0 37.7 63.3 18.2 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.478 27.7-149.9 -65.3 130.5 35.1 63.8 15.6 43 68 A M > + 0 0 4 111,-2.4 3,-2.0 -2,-0.2 4,-0.1 0.777 28.7 176.0 -69.1 -26.9 34.5 60.4 13.9 44 69 A V G > - 0 0 0 110,-0.5 3,-1.7 100,-0.4 4,-0.1 -0.153 67.6 -15.8 45.8-144.6 33.6 62.1 10.6 45 70 A S G > S+ 0 0 10 1,-0.3 3,-1.6 167,-0.2 -1,-0.3 0.560 119.8 85.3 -65.5 -3.9 33.0 59.5 7.9 46 71 A T G X> S+ 0 0 0 -3,-2.0 3,-1.4 1,-0.3 4,-0.7 0.731 72.8 76.6 -69.1 -15.3 34.7 56.7 9.8 47 72 A F H <> S+ 0 0 2 -3,-1.7 4,-2.4 1,-0.3 -1,-0.3 0.752 75.5 78.9 -64.3 -20.9 31.4 56.0 11.5 48 73 A K H <> S+ 0 0 0 -3,-1.6 4,-1.8 1,-0.2 -1,-0.3 0.781 88.1 54.7 -60.9 -26.9 30.2 54.3 8.4 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.5 -4,-0.2 -1,-0.2 0.939 110.1 44.6 -71.6 -47.1 32.1 51.1 9.3 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.889 109.7 58.6 -62.8 -37.6 30.4 50.9 12.7 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.939 107.5 44.9 -55.5 -49.6 27.1 51.6 11.0 52 77 A a H X S+ 0 0 0 -4,-1.8 4,-2.6 1,-0.2 -1,-0.2 0.760 105.7 61.3 -71.3 -20.3 27.5 48.6 8.7 53 78 A G H X S+ 0 0 0 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.920 106.2 47.1 -68.8 -38.4 28.5 46.5 11.6 54 79 A A H X S+ 0 0 4 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.879 110.9 52.3 -67.4 -37.9 25.1 47.2 13.1 55 80 A V H X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.945 109.2 48.8 -61.8 -48.0 23.5 46.4 9.8 56 81 A L H X S+ 0 0 1 -4,-2.6 4,-2.7 1,-0.2 -1,-0.2 0.839 106.2 57.4 -62.5 -32.9 25.3 43.1 9.7 57 82 A A H X S+ 0 0 28 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.912 107.2 48.7 -63.7 -40.8 24.2 42.3 13.2 58 83 A R H <>S+ 0 0 67 -4,-1.8 5,-2.6 2,-0.2 6,-0.9 0.873 110.0 51.2 -65.6 -37.1 20.6 42.8 12.1 59 84 A V H ><5S+ 0 0 37 -4,-2.0 3,-1.4 4,-0.2 5,-0.2 0.939 109.0 51.3 -64.5 -44.8 21.2 40.5 9.1 60 85 A D H 3<5S+ 0 0 60 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.848 109.2 50.5 -59.9 -36.8 22.6 37.9 11.5 61 86 A A T 3<5S- 0 0 71 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.517 117.6-113.8 -79.7 -7.2 19.6 38.1 13.7 62 87 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.5 -2,-0.1 0.648 90.1 110.7 83.5 14.4 17.3 37.6 10.7 63 88 A D S - 0 0 115 -2,-0.3 3,-0.8 1,-0.1 29,-0.4 -0.998 17.4-142.6-135.7 136.1 18.8 40.9 4.4 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.7 1,-0.2 30,-0.4 0.785 106.0 58.2 -67.8 -23.0 21.7 42.3 2.5 67 92 A E T 3 S+ 0 0 139 27,-0.2 -1,-0.2 26,-0.2 29,-0.0 0.740 76.7 117.0 -75.1 -25.2 19.7 41.5 -0.6 68 93 A R < - 0 0 96 -3,-0.8 26,-1.9 25,-0.1 2,-0.4 -0.228 63.0-134.8 -53.5 122.4 16.7 43.6 0.4 69 94 A K E -F 93 0C 93 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.667 15.3-158.1 -84.3 127.9 16.1 46.4 -2.1 70 95 A I E -F 92 0C 22 22,-3.3 22,-2.1 -2,-0.4 2,-0.5 -0.905 2.2-157.2-108.6 126.1 15.5 49.9 -0.7 71 96 A H + 0 0 120 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.877 19.3 174.1-103.9 133.1 13.7 52.4 -2.9 72 97 A Y - 0 0 10 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.811 23.6-117.3-132.4 174.0 14.3 56.1 -2.1 73 98 A R >> - 0 0 168 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.761 26.8-114.2-113.8 160.2 13.5 59.5 -3.5 74 99 A Q G >4 S+ 0 0 127 1,-0.3 3,-1.4 -2,-0.3 -1,-0.1 0.849 117.1 62.8 -58.8 -33.0 15.6 62.4 -4.8 75 100 A Q G 34 S+ 0 0 153 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.721 95.7 61.1 -64.4 -20.8 14.3 64.4 -1.8 76 101 A D G <4 S+ 0 0 77 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.692 84.3 105.3 -79.6 -19.0 16.1 61.8 0.4 77 102 A L << - 0 0 43 -3,-1.4 2,-0.2 -4,-0.5 3,-0.1 -0.385 48.8-171.5 -71.9 139.0 19.5 62.7 -1.0 78 103 A V - 0 0 44 1,-0.1 30,-0.3 -2,-0.1 29,-0.1 -0.672 43.8 -49.6-117.8 175.4 22.1 64.7 0.8 79 104 A D S S+ 0 0 131 -2,-0.2 28,-0.2 62,-0.1 -1,-0.1 -0.145 116.0 15.0 -49.7 129.6 25.5 66.2 -0.2 80 105 A Y + 0 0 110 1,-0.1 27,-2.7 27,-0.1 28,-0.4 0.995 64.5 154.6 66.7 84.3 27.8 63.7 -1.9 81 106 A S > + 0 0 5 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.512 4.3 163.5-136.0 61.1 25.9 60.7 -3.1 82 107 A P T 4 S+ 0 0 28 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.809 81.3 26.7 -51.3 -37.7 28.0 59.5 -6.1 83 108 A V T >4 S+ 0 0 30 2,-0.1 3,-1.8 -3,-0.1 4,-0.2 0.900 119.7 51.3 -93.8 -52.0 26.4 56.1 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.804 100.4 63.7 -60.3 -30.8 22.9 56.6 -4.6 85 110 A E G 3< S+ 0 0 117 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.727 98.2 60.1 -67.4 -15.1 22.1 59.5 -7.0 86 111 A K G < S+ 0 0 149 -3,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.529 101.6 52.1 -88.1 -6.0 22.4 56.9 -9.8 87 112 A H <> + 0 0 40 -3,-1.6 4,-2.1 -4,-0.2 -15,-0.3 -0.137 58.7 121.8-126.3 41.1 19.6 54.6 -8.6 88 113 A L T 4 S+ 0 0 59 -3,-0.5 -16,-0.1 1,-0.2 -1,-0.1 0.823 86.0 43.2 -68.3 -29.8 16.5 56.8 -8.0 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.865 127.8 23.9 -84.2 -38.5 14.7 54.6 -10.5 90 115 A D T 4 S- 0 0 81 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.548 94.3-142.3-108.5 -8.2 15.8 51.1 -9.4 91 116 A G < - 0 0 1 -4,-2.1 2,-0.3 -7,-0.1 -20,-0.2 -0.070 16.3 -95.7 74.6 179.1 16.9 51.4 -5.8 92 117 A M E -F 70 0C 1 -22,-2.1 -22,-3.3 -4,-0.1 2,-0.1 -0.992 26.3-116.3-138.4 145.0 19.8 49.8 -4.0 93 118 A T E > -F 69 0C 30 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.392 32.9-111.2 -75.2 158.9 20.1 46.7 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.9 4,-2.3 -29,-0.4 5,-0.2 0.923 121.6 51.0 -54.9 -44.2 21.1 47.0 1.8 95 120 A G H > S+ 0 0 12 -29,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.886 109.6 49.4 -61.7 -40.2 24.4 45.4 0.9 96 121 A E H > S+ 0 0 87 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.863 107.7 55.2 -65.8 -37.1 25.0 47.8 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.5 4,-2.9 2,-0.2 -2,-0.2 0.936 108.8 47.1 -62.5 -46.0 24.2 50.7 0.3 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.4 0.918 111.0 51.7 -62.3 -41.7 26.9 49.5 2.8 99 124 A A H X S+ 0 0 28 -4,-2.3 4,-2.8 1,-0.2 5,-0.4 0.937 113.7 44.7 -61.1 -42.9 29.4 49.1 -0.1 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.3 3,-0.2 4,-1.4 0.899 113.8 49.3 -68.2 -40.1 28.6 52.6 -1.3 101 126 A A H X S+ 0 0 0 -4,-2.9 4,-0.5 4,-0.3 -2,-0.2 0.940 122.8 31.7 -65.0 -45.1 28.8 54.1 2.2 102 127 A I H < S+ 0 0 0 -4,-2.9 108,-0.2 -5,-0.2 -2,-0.2 0.934 126.8 36.9 -81.7 -45.2 32.1 52.4 3.0 103 128 A T H < S+ 0 0 16 -4,-2.8 87,-2.5 -5,-0.4 88,-0.7 0.689 135.8 19.9 -83.2 -18.3 33.9 52.2 -0.3 104 129 A M H < S- 0 0 59 -4,-1.4 -3,-0.2 -5,-0.4 -1,-0.2 0.401 96.2-124.8-126.2 -2.9 32.7 55.6 -1.8 105 130 A S < - 0 0 13 -4,-0.5 2,-0.4 -5,-0.3 -4,-0.3 0.842 40.0-175.8 56.6 37.9 31.7 57.4 1.4 106 131 A D > - 0 0 0 -6,-2.3 4,-1.6 1,-0.2 -25,-0.2 -0.500 12.9-158.9 -65.4 118.1 28.3 57.9 -0.2 107 132 A N H > S+ 0 0 16 -27,-2.7 4,-2.1 -2,-0.4 34,-0.2 0.852 86.3 49.5 -73.2 -36.5 26.3 60.0 2.4 108 133 A S H > S+ 0 0 3 -28,-0.4 4,-2.7 -30,-0.3 5,-0.2 0.894 109.1 54.3 -69.6 -37.8 22.8 59.3 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.936 108.9 50.0 -58.3 -43.6 23.6 55.6 1.4 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.910 110.7 48.4 -61.0 -43.5 24.8 56.1 5.0 111 136 A N H X S+ 0 0 21 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.911 109.0 52.7 -65.5 -40.8 21.6 57.9 6.0 112 137 A L H X S+ 0 0 31 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.915 113.9 43.7 -59.8 -41.8 19.4 55.3 4.4 113 138 A L H X S+ 0 0 0 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.879 108.5 58.5 -69.8 -39.1 21.2 52.6 6.4 114 139 A L H ><>S+ 0 0 0 -4,-2.6 5,-3.0 1,-0.2 3,-0.8 0.900 102.4 54.7 -58.6 -38.8 21.2 54.8 9.5 115 140 A A H ><5S+ 0 0 59 -4,-2.2 3,-1.6 1,-0.2 -1,-0.2 0.918 102.6 57.2 -62.0 -41.0 17.4 54.8 9.3 116 141 A T H 3<5S+ 0 0 28 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.700 108.5 45.4 -64.7 -20.9 17.3 51.0 9.3 117 142 A V T <<5S- 0 0 19 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.254 130.4 -87.6-105.9 11.9 19.1 50.8 12.6 118 143 A G T <>5 - 0 0 53 -3,-1.6 4,-1.6 -4,-0.2 3,-0.2 0.742 66.3 -89.5 92.9 24.3 17.1 53.4 14.4 119 144 A G H > S+ 0 0 9 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.892 142.7 51.1 -50.2 -44.2 22.0 58.1 15.4 121 146 A A H > S+ 0 0 76 -3,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.908 109.6 50.1 -62.3 -41.9 20.4 57.0 18.7 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-1.9 -3,-0.2 -1,-0.2 0.879 110.7 48.5 -64.3 -39.3 19.9 53.5 17.4 123 148 A L H X S+ 0 0 2 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.895 110.9 51.1 -68.6 -38.5 23.5 53.2 16.3 124 149 A T H X S+ 0 0 24 -4,-2.4 4,-2.4 13,-0.3 -2,-0.2 0.901 107.7 53.0 -65.0 -37.5 24.7 54.6 19.6 125 150 A A H X S+ 0 0 44 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.910 107.7 51.5 -63.5 -40.0 22.5 52.0 21.4 126 151 A F H X S+ 0 0 24 -4,-1.9 4,-1.1 2,-0.2 -1,-0.2 0.900 108.1 51.9 -61.8 -42.4 24.2 49.2 19.3 127 152 A L H ><>S+ 0 0 2 -4,-2.1 5,-2.5 1,-0.2 3,-0.8 0.931 108.5 50.2 -60.3 -44.4 27.6 50.5 20.3 128 153 A R H ><5S+ 0 0 88 -4,-2.4 3,-1.2 1,-0.2 -1,-0.2 0.870 106.4 58.2 -61.7 -34.5 26.5 50.4 24.0 129 154 A Q H 3<5S+ 0 0 150 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.739 106.2 46.7 -67.8 -26.1 25.4 46.8 23.3 130 155 A I T <<5S- 0 0 13 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.282 127.5 -94.4-100.3 11.9 28.9 45.7 22.2 131 156 A G T < 5S+ 0 0 40 -3,-1.2 2,-0.9 1,-0.2 -3,-0.2 0.534 81.9 132.0 95.3 3.9 30.6 47.3 25.1 132 157 A D < + 0 0 6 -5,-2.5 -1,-0.2 -6,-0.2 -2,-0.2 -0.820 22.0 170.6 -92.7 106.9 31.6 50.7 23.7 133 158 A N S S+ 0 0 119 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.289 71.4 47.4 -98.4 10.5 30.5 53.2 26.3 134 159 A V S S+ 0 0 43 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.788 82.6 87.0-115.8 -52.7 32.2 56.2 24.7 135 160 A T + 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.237 54.7 179.4 -55.4 138.6 31.6 56.4 21.0 136 161 A R - 0 0 72 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.994 23.5-161.5-148.0 136.1 28.4 58.3 20.1 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.976 20.6 160.8-113.6 132.3 26.6 59.3 16.9 138 163 A D + 0 0 60 -2,-0.5 2,-0.3 1,-0.1 -17,-0.2 0.613 56.3 44.1-122.8 -22.9 24.1 62.2 17.4 139 164 A R S S- 0 0 31 -19,-0.1 -1,-0.1 -20,-0.1 2,-0.1 -0.791 77.2-105.5-126.3 166.9 23.5 63.6 13.9 140 165 A W > - 0 0 104 -2,-0.3 4,-1.7 1,-0.2 3,-0.3 -0.395 59.8 -60.4 -87.3 165.6 22.9 62.4 10.3 141 166 A A T 4 S+ 0 0 0 -34,-0.2 2,-0.7 1,-0.2 -1,-0.2 -0.189 122.2 20.8 -52.4 134.3 25.3 62.4 7.4 142 167 A T T >4 S+ 0 0 36 -3,-0.1 3,-1.9 -64,-0.1 -1,-0.2 -0.753 120.2 58.0 105.2 -68.2 26.6 65.9 6.5 143 168 A E G >4 S+ 0 0 106 -2,-0.7 3,-1.7 -3,-0.3 -2,-0.2 0.806 93.4 68.1 -58.8 -32.2 25.8 67.6 9.9 144 169 A L G 3< S+ 0 0 1 -4,-1.7 -100,-0.4 1,-0.3 3,-0.3 0.566 90.8 64.7 -66.9 -5.6 28.0 65.1 11.8 145 170 A N G < + 0 0 24 -3,-1.9 69,-2.5 1,-0.2 -1,-0.3 0.377 67.9 101.7 -97.0 3.7 31.1 66.6 10.2 146 171 A E < - 0 0 75 -3,-1.7 -1,-0.2 67,-0.2 -2,-0.1 0.811 60.6-166.6 -57.9 -33.1 30.8 70.1 11.7 147 172 A A - 0 0 9 -3,-0.3 93,-0.2 1,-0.2 70,-0.1 0.861 6.7-169.2 45.5 52.9 33.5 69.3 14.3 148 173 A L > - 0 0 51 1,-0.1 3,-2.1 5,-0.1 -1,-0.2 -0.469 32.5 -99.0 -70.3 137.7 32.8 72.2 16.7 149 174 A P T 3 S+ 0 0 85 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.317 106.7 8.0 -58.6 135.8 35.5 72.6 19.3 150 175 A G T 3 S+ 0 0 83 1,-0.2 2,-0.5 -110,-0.1 -2,-0.1 0.484 93.9 134.5 73.0 2.7 34.5 71.1 22.6 151 176 A D < - 0 0 32 -3,-2.1 -1,-0.2 1,-0.1 -4,-0.0 -0.764 41.2-163.5 -88.0 121.7 31.4 69.6 21.1 152 177 A A > + 0 0 35 -2,-0.5 3,-0.9 -3,-0.1 -1,-0.1 0.566 52.3 114.8 -81.8 -10.4 31.0 65.9 22.2 153 178 A R T 3 S+ 0 0 91 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.316 81.7 6.2 -63.5 143.8 28.5 65.0 19.5 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.4 -112,-0.1 -110,-0.5 0.837 100.5 133.0 55.2 41.7 29.5 62.5 16.9 155 180 A T E < +E 42 0B 1 -3,-0.9 -19,-2.5 -19,-0.4 2,-0.3 -0.733 31.8 176.6-120.6 167.6 32.8 61.6 18.5 156 181 A T E -E 41 0B 0 -115,-2.0 -115,-2.3 -2,-0.2 3,-0.1 -0.799 28.4-119.0-146.8-175.9 34.8 58.5 19.5 157 182 A T > - 0 0 5 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.935 27.8-114.1-128.1 155.6 38.3 58.1 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.933 118.1 48.6 -55.5 -44.4 41.1 56.3 19.3 159 184 A A H > S+ 0 0 26 -122,-2.5 4,-2.2 1,-0.2 5,-0.2 0.897 113.1 46.4 -63.0 -42.7 41.0 53.5 22.0 160 185 A S H > S+ 0 0 21 -123,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.931 113.4 47.6 -67.5 -45.2 37.2 53.1 21.7 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.920 112.6 49.5 -62.5 -43.5 37.2 53.0 18.0 162 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.939 113.1 46.1 -60.8 -48.1 40.0 50.5 17.8 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.907 113.5 49.7 -62.3 -40.5 38.4 48.2 20.4 164 189 A T H X S+ 0 0 1 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.910 110.5 48.7 -66.6 -41.4 35.0 48.4 18.6 165 190 A L H X S+ 0 0 2 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.925 111.2 51.2 -64.8 -41.8 36.5 47.6 15.2 166 191 A R H X>S+ 0 0 67 -4,-2.4 4,-2.4 -5,-0.2 5,-0.7 0.904 109.3 50.6 -60.6 -42.0 38.3 44.7 16.7 167 192 A K H X5S+ 0 0 42 -4,-2.3 4,-1.1 3,-0.2 6,-0.7 0.906 113.0 45.7 -62.5 -42.1 35.0 43.4 18.2 168 193 A L H <5S+ 0 0 1 -4,-2.3 6,-0.2 1,-0.2 -2,-0.2 0.902 119.2 40.4 -68.7 -38.8 33.2 43.7 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.768 134.9 5.7 -82.7 -26.0 35.9 42.1 12.9 170 195 A T H <5S+ 0 0 43 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.1 0.578 98.3 86.5-137.9 -12.4 37.0 39.3 15.2 171 196 A S S < - 0 0 45 -2,-0.3 4,-2.5 -119,-0.2 5,-0.2 -0.189 37.4-104.3 -65.8 166.0 28.7 35.7 12.2 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.942 122.7 49.7 -59.8 -44.5 31.7 34.4 10.3 177 202 A R H > S+ 0 0 191 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.905 111.1 48.9 -62.4 -40.7 30.2 35.5 7.0 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.908 109.0 51.7 -65.9 -41.8 29.4 39.0 8.3 179 204 A Q H X S+ 0 0 31 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.916 111.6 49.1 -59.3 -41.9 32.9 39.5 9.7 180 205 A R H X S+ 0 0 174 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.868 110.7 50.0 -64.9 -37.6 34.2 38.6 6.3 181 206 A Q H X S+ 0 0 55 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.915 109.5 49.8 -68.0 -44.9 31.8 41.0 4.6 182 207 A L H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -2,-0.2 0.909 112.9 48.5 -60.9 -41.3 32.8 43.9 6.8 183 208 A L H X S+ 0 0 58 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.929 109.5 51.6 -64.1 -46.4 36.4 43.3 6.2 184 209 A Q H X S+ 0 0 89 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.877 105.5 55.5 -61.5 -38.2 36.0 43.0 2.4 185 210 A W H < S+ 0 0 13 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.912 110.4 45.7 -61.3 -41.0 34.1 46.4 2.3 186 211 A M H >< S+ 0 0 1 -4,-1.6 22,-2.0 1,-0.2 3,-1.3 0.888 110.4 52.9 -68.6 -38.5 37.1 48.0 4.0 187 212 A V H 3< S+ 0 0 32 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.870 107.9 54.7 -61.6 -34.9 39.5 46.2 1.7 188 213 A D T 3< S+ 0 0 58 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.369 72.5 143.4 -82.8 5.9 37.5 47.6 -1.2 189 214 A D < - 0 0 0 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.208 27.8-173.2 -49.7 125.5 37.7 51.3 -0.3 190 215 A R S S+ 0 0 137 -87,-2.5 -1,-0.2 3,-0.2 -86,-0.2 0.616 73.0 65.5 -96.3 -15.5 37.9 53.3 -3.5 191 216 A V S S- 0 0 69 -88,-0.7 4,-0.1 3,-0.1 -1,-0.1 0.967 127.6 -6.9 -72.3 -51.8 38.5 56.7 -1.9 192 217 A A S > S+ 0 0 11 16,-0.1 4,-2.9 2,-0.1 5,-0.3 0.676 113.2 84.6-117.6 -27.6 41.9 56.2 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.895 93.6 43.8 -44.3 -61.8 42.7 52.5 -0.6 194 219 A P H > S+ 0 0 55 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.906 115.6 49.7 -54.1 -44.6 44.3 52.6 -4.2 195 220 A L H > S+ 0 0 112 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.932 110.2 49.9 -61.2 -48.2 46.3 55.7 -3.3 196 221 A I H >X S+ 0 0 38 -4,-2.9 3,-0.9 1,-0.2 4,-0.7 0.895 109.6 51.8 -59.2 -40.7 47.6 54.2 -0.1 197 222 A R H >< S+ 0 0 96 -4,-2.4 3,-0.9 -5,-0.3 -1,-0.2 0.896 101.9 61.1 -63.8 -36.8 48.7 51.1 -2.0 198 223 A S H 3< S+ 0 0 88 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.729 113.4 36.2 -62.7 -21.9 50.5 53.2 -4.5 199 224 A V H << S+ 0 0 107 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.411 97.4 97.7-111.0 1.0 52.8 54.5 -1.8 200 225 A L S << S- 0 0 32 -3,-0.9 3,-0.1 -4,-0.7 6,-0.0 -0.676 80.0-110.1 -90.3 143.9 53.1 51.4 0.4 201 226 A P > - 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