==== 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 2H0T . COMPND 2 MOLECULE: BROAD-SPECTRUM 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) . 11257.0 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 . 8 3.0 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 . 93 35.1 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 67 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 144.1 61.5 58.1 9.7 2 27 A P - 0 0 39 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.093 360.0 -61.9 -76.8-178.6 61.8 58.5 13.5 3 28 A Q > - 0 0 77 1,-0.1 4,-2.5 258,-0.1 3,-0.3 -0.296 56.6-105.9 -62.5 152.7 60.1 56.2 16.0 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.887 119.7 46.6 -47.3 -52.0 56.2 56.2 15.8 5 30 A L H > S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.878 112.0 51.3 -62.4 -37.2 55.7 58.3 19.0 6 31 A E H > S+ 0 0 101 -3,-0.3 4,-2.3 1,-0.2 -1,-0.2 0.900 111.7 48.0 -66.7 -39.3 58.4 60.8 17.9 7 32 A Q H X S+ 0 0 19 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.903 108.4 53.1 -69.1 -41.2 56.7 61.1 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -1,-0.2 0.923 110.9 48.1 -58.2 -43.4 53.2 61.6 16.1 9 34 A K H X S+ 0 0 107 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.936 109.9 51.7 -63.3 -44.2 54.6 64.4 18.2 10 35 A L H X S+ 0 0 80 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.881 106.6 55.3 -59.0 -39.3 56.3 66.0 15.2 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 6,-0.3 0.912 107.7 47.6 -62.7 -42.3 52.9 65.8 13.4 12 37 A E H X>S+ 0 0 30 -4,-2.0 4,-2.3 2,-0.2 5,-0.6 0.922 111.9 51.2 -63.9 -42.9 51.2 67.8 16.2 13 38 A S H <5S+ 0 0 95 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.935 115.7 41.4 -58.6 -46.2 54.0 70.4 16.2 14 39 A Q H <5S+ 0 0 118 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.878 121.9 39.0 -71.9 -36.4 53.7 70.8 12.4 15 40 A L H <5S- 0 0 4 -4,-2.7 228,-0.4 -5,-0.2 -2,-0.2 0.677 92.5-138.0 -87.1 -18.1 49.9 70.8 12.2 16 41 A S T <5S+ 0 0 95 -4,-2.3 2,-0.2 1,-0.3 -3,-0.2 0.775 72.1 100.6 62.3 27.0 49.2 72.8 15.4 17 42 A G S -A 232 0A 36 5,-2.7 4,-2.2 -2,-0.3 207,-0.3 -0.512 28.2-147.1 -65.5 128.9 47.4 43.7 17.2 26 51 A L T 4 S+ 0 0 21 205,-2.8 -1,-0.2 -2,-0.3 206,-0.1 0.921 92.1 47.4 -67.2 -42.2 44.2 42.7 15.4 27 52 A A T 4 S+ 0 0 75 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.900 129.7 16.4 -68.5 -38.4 44.2 39.1 16.6 28 53 A S T 4 S- 0 0 73 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.679 92.0-120.6-110.6 -22.3 44.9 39.7 20.3 29 54 A G < + 0 0 18 -4,-2.2 -3,-0.1 1,-0.3 2,-0.1 0.493 50.2 163.8 91.1 4.5 44.1 43.4 21.1 30 55 A R - 0 0 123 -6,-0.1 -5,-2.7 -5,-0.1 2,-0.6 -0.380 34.4-135.4 -57.8 126.4 47.6 44.1 22.3 31 56 A T E +B 24 0A 76 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.777 30.4 170.6 -89.6 121.7 48.1 47.8 22.3 32 57 A L E + 0 0 31 -9,-3.0 2,-0.4 -2,-0.6 -8,-0.2 0.808 68.1 15.8 -96.1 -41.2 51.5 48.9 20.9 33 58 A T E +B 23 0A 15 -10,-1.3 -10,-2.0 -29,-0.0 2,-0.4 -0.999 61.7 177.3-137.3 137.3 51.2 52.6 20.6 34 59 A A E +B 22 0A 57 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.960 4.0 169.6-143.7 120.5 48.7 54.9 22.3 35 60 A W E S-B 21 0A 54 -14,-2.6 -14,-2.7 -2,-0.4 4,-0.1 -0.980 80.4 -18.7-135.4 121.2 48.7 58.7 22.0 36 61 A R S > S+ 0 0 73 -2,-0.4 3,-1.5 -16,-0.2 123,-0.1 0.856 87.7 157.8 49.1 36.7 45.7 60.7 23.3 37 62 A A T 3 + 0 0 10 1,-0.3 122,-2.6 121,-0.1 123,-0.5 0.688 66.6 44.2 -66.0 -20.2 44.0 57.4 23.1 38 63 A D T 3 S+ 0 0 139 120,-0.2 2,-0.3 119,-0.1 -1,-0.3 0.235 92.8 102.7-108.7 11.5 41.3 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 -0.684 76.6-106.6 -93.8 150.6 40.6 61.8 24.1 40 65 A R + 0 0 82 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.511 38.0 174.3 -80.7 140.7 37.6 62.6 22.0 41 66 A F E -E 156 0B 0 115,-2.3 115,-2.1 -2,-0.2 2,-0.2 -0.992 41.0 -98.7-141.0 144.7 37.9 63.1 18.2 42 67 A P E -E 155 0B 7 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.454 27.0-150.1 -63.2 130.1 35.2 63.6 15.6 43 68 A M > + 0 0 4 111,-2.4 3,-1.9 93,-0.2 112,-0.1 0.792 28.3 176.4 -69.9 -28.0 34.7 60.3 13.9 44 69 A V G > - 0 0 0 110,-0.5 3,-1.7 100,-0.4 4,-0.1 -0.194 68.2 -16.1 48.5-144.5 33.7 62.0 10.6 45 70 A S G > S+ 0 0 10 1,-0.3 3,-1.7 167,-0.2 -1,-0.3 0.574 120.4 85.1 -65.7 -6.9 33.1 59.3 7.9 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.4 1,-0.3 4,-0.7 0.721 72.2 77.6 -67.0 -14.0 34.8 56.6 9.8 47 72 A F H <> S+ 0 0 1 -3,-1.7 4,-2.4 1,-0.3 -1,-0.3 0.759 75.7 79.3 -65.5 -18.9 31.5 55.9 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.7 4,-2.0 1,-0.2 -1,-0.3 0.768 86.1 55.3 -62.8 -27.1 30.4 54.1 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.931 110.1 45.6 -70.7 -43.1 32.3 51.0 9.3 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-2.1 1,-0.2 -2,-0.2 0.911 109.9 56.9 -64.1 -40.5 30.5 50.7 12.7 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.943 108.2 45.3 -53.1 -51.0 27.2 51.5 11.0 52 77 A a H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.780 106.6 59.9 -70.9 -21.3 27.6 48.5 8.6 53 78 A G H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.915 106.4 47.9 -67.5 -40.8 28.6 46.4 11.6 54 79 A A H X S+ 0 0 5 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.889 110.8 51.6 -65.0 -39.2 25.2 47.2 13.1 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.934 109.4 49.2 -62.3 -46.2 23.5 46.3 9.8 56 81 A L H X S+ 0 0 1 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.856 106.0 56.8 -63.5 -33.2 25.3 43.0 9.7 57 82 A A H X S+ 0 0 28 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.908 107.5 49.0 -63.5 -41.0 24.2 42.2 13.3 58 83 A R H <>S+ 0 0 66 -4,-1.7 5,-2.5 2,-0.2 6,-0.9 0.888 110.3 50.9 -64.4 -39.5 20.6 42.7 12.1 59 84 A V H ><5S+ 0 0 37 -4,-2.1 3,-1.4 4,-0.2 -2,-0.2 0.933 108.4 51.7 -62.4 -44.3 21.3 40.4 9.2 60 85 A D H 3<5S+ 0 0 60 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.835 109.4 50.8 -60.9 -33.8 22.7 37.7 11.5 61 86 A A T 3<5S- 0 0 68 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.503 117.5-113.0 -82.7 -4.9 19.6 38.0 13.7 62 87 A G T < 5S+ 0 0 63 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.613 90.5 111.5 81.8 12.6 17.3 37.5 10.7 63 88 A D S - 0 0 114 -2,-0.3 3,-1.0 1,-0.1 29,-0.4 -0.996 17.0-142.3-136.4 135.5 18.9 40.9 4.5 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.7 1,-0.2 30,-0.4 0.768 105.8 58.6 -66.7 -22.5 21.8 42.3 2.5 67 92 A E T 3 S+ 0 0 138 27,-0.2 -1,-0.2 26,-0.2 2,-0.0 0.726 76.6 117.6 -75.6 -21.2 19.7 41.4 -0.6 68 93 A R < - 0 0 96 -3,-1.0 26,-1.7 25,-0.1 2,-0.4 -0.235 62.1-135.8 -57.8 123.0 16.8 43.6 0.4 69 94 A K E -F 93 0C 94 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.676 14.8-159.3 -83.9 127.7 16.2 46.4 -2.1 70 95 A I E -F 92 0C 22 22,-3.3 22,-2.0 -2,-0.4 2,-0.4 -0.905 2.3-157.4-107.4 126.3 15.6 49.8 -0.7 71 96 A H + 0 0 121 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.869 20.1 174.4-102.0 135.0 13.8 52.3 -3.0 72 97 A Y - 0 0 10 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.831 23.3-116.4-134.1 175.6 14.4 56.0 -2.1 73 98 A R > - 0 0 164 -2,-0.3 3,-2.0 1,-0.1 4,-0.5 -0.763 26.4-112.9-114.9 159.4 13.6 59.4 -3.5 74 99 A Q G > S+ 0 0 136 1,-0.3 3,-1.7 -2,-0.3 -1,-0.1 0.866 116.4 61.6 -57.6 -35.8 15.6 62.3 -4.7 75 100 A Q G 3 S+ 0 0 152 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.652 95.8 63.2 -65.7 -13.0 14.6 64.4 -1.7 76 101 A D G < S+ 0 0 71 -3,-2.0 -1,-0.3 2,-0.0 -2,-0.2 0.641 83.2 103.0 -83.9 -16.2 16.3 61.8 0.5 77 102 A L < - 0 0 43 -3,-1.7 2,-0.2 -4,-0.5 3,-0.1 -0.448 50.1-171.9 -75.9 140.9 19.7 62.5 -1.0 78 103 A V - 0 0 45 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.649 44.9 -47.0-118.8 176.6 22.2 64.6 0.9 79 104 A D S S+ 0 0 120 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.217 116.0 16.1 -51.1 127.6 25.6 66.0 -0.1 80 105 A Y + 0 0 124 1,-0.1 27,-2.6 27,-0.1 28,-0.4 0.990 63.3 156.8 70.2 88.4 27.9 63.6 -2.0 81 106 A S > + 0 0 7 25,-0.2 4,-2.3 26,-0.2 5,-0.2 -0.470 2.2 162.5-137.3 60.1 26.0 60.6 -3.3 82 107 A P T 4 S+ 0 0 27 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.771 82.1 24.8 -53.1 -35.1 28.2 59.3 -6.2 83 108 A V T >4 S+ 0 0 35 2,-0.1 3,-1.6 -3,-0.1 4,-0.2 0.855 120.5 52.6 -98.6 -46.7 26.5 55.9 -6.2 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 7,-0.1 0.808 99.7 62.9 -65.3 -28.3 23.1 56.5 -4.7 85 110 A E G 3< S+ 0 0 114 -4,-2.3 3,-0.5 1,-0.3 -1,-0.3 0.712 98.2 60.0 -69.0 -14.3 22.2 59.4 -7.1 86 111 A K G < S+ 0 0 151 -3,-1.6 -1,-0.3 -5,-0.2 3,-0.2 0.504 100.9 54.9 -89.6 -1.5 22.5 56.8 -9.9 87 112 A H <> + 0 0 43 -3,-1.5 4,-2.0 -4,-0.2 -15,-0.3 -0.129 57.8 119.9-127.0 39.2 19.7 54.6 -8.6 88 113 A L T 4 S+ 0 0 63 -3,-0.5 -16,-0.1 1,-0.2 -1,-0.1 0.834 86.2 43.1 -69.7 -29.5 16.6 56.7 -8.1 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.876 127.7 23.8 -83.6 -39.4 14.8 54.5 -10.5 90 115 A D T 4 S- 0 0 83 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.556 94.0-141.6-108.8 -7.3 15.9 51.0 -9.5 91 116 A G < - 0 0 1 -4,-2.0 2,-0.3 -7,-0.1 -20,-0.2 -0.096 16.5 -96.7 75.8 179.4 17.0 51.4 -5.8 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.3 -4,-0.1 2,-0.1 -0.991 25.8-116.1-138.5 147.1 19.9 49.7 -4.0 93 118 A T E > -F 69 0C 30 -2,-0.3 4,-2.6 -24,-0.3 -24,-0.2 -0.410 32.9-110.9 -77.5 160.8 20.2 46.6 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.7 4,-2.2 -29,-0.4 -28,-0.2 0.914 121.7 50.5 -57.7 -41.8 21.2 47.0 1.8 95 120 A G H > S+ 0 0 11 -29,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.899 109.1 49.9 -64.5 -41.0 24.5 45.3 0.9 96 121 A E H > S+ 0 0 88 -30,-0.4 4,-2.5 2,-0.2 -1,-0.2 0.868 108.6 54.6 -63.1 -37.9 25.1 47.7 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.920 108.4 47.4 -63.7 -42.4 24.3 50.6 0.3 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.924 111.6 51.2 -64.7 -41.9 27.0 49.4 2.8 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.922 112.8 46.2 -59.7 -41.3 29.5 49.0 -0.1 100 125 A A H X S+ 0 0 3 -4,-2.5 6,-2.1 3,-0.2 4,-1.4 0.909 113.7 47.9 -69.0 -40.6 28.7 52.6 -1.3 101 126 A A H X S+ 0 0 0 -4,-2.7 4,-0.6 4,-0.3 -2,-0.2 0.932 122.8 33.1 -65.9 -44.5 28.9 54.1 2.2 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.2 -5,-0.2 -2,-0.2 0.942 127.2 33.9 -80.3 -47.3 32.2 52.3 3.0 103 128 A T H < S+ 0 0 17 -4,-2.7 87,-2.3 -5,-0.4 88,-0.7 0.670 134.8 23.0 -87.3 -15.8 34.0 52.2 -0.3 104 129 A M H < S- 0 0 60 -4,-1.4 -3,-0.2 -5,-0.5 -1,-0.2 0.353 96.5-124.1-126.7 4.3 32.8 55.4 -1.9 105 130 A S < - 0 0 15 -4,-0.6 2,-0.6 -6,-0.2 -4,-0.3 0.870 41.3-179.3 47.7 45.3 31.9 57.4 1.2 106 131 A D > - 0 0 0 -6,-2.1 4,-1.6 1,-0.2 -25,-0.2 -0.621 14.8-161.7 -74.2 116.8 28.4 57.9 -0.2 107 132 A N H > S+ 0 0 17 -27,-2.6 4,-2.3 -2,-0.6 34,-0.2 0.845 85.7 51.1 -74.1 -34.5 26.5 60.0 2.4 108 133 A S H > S+ 0 0 2 -28,-0.4 4,-2.7 -30,-0.3 5,-0.2 0.905 108.9 52.9 -69.4 -38.9 22.9 59.2 1.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.925 110.0 49.1 -59.4 -42.5 23.7 55.5 1.4 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 -2,-0.2 0.920 111.5 48.9 -61.6 -44.1 25.0 56.0 5.0 111 136 A N H X S+ 0 0 21 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.899 109.3 51.7 -64.3 -39.1 21.8 57.9 5.9 112 137 A L H X S+ 0 0 30 -4,-2.7 4,-1.3 1,-0.2 -1,-0.2 0.928 113.9 44.3 -63.7 -42.5 19.5 55.3 4.4 113 138 A L H X S+ 0 0 0 -4,-2.3 4,-0.9 -5,-0.2 -2,-0.2 0.882 108.5 57.4 -66.4 -40.3 21.4 52.6 6.4 114 139 A L H ><>S+ 0 0 0 -4,-2.7 5,-2.7 1,-0.2 3,-0.9 0.912 102.8 55.2 -58.6 -39.1 21.4 54.7 9.6 115 140 A A H ><5S+ 0 0 59 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.920 102.6 57.1 -61.4 -39.3 17.6 54.9 9.3 116 141 A T H 3<5S+ 0 0 29 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.720 107.8 46.6 -65.5 -21.5 17.4 51.0 9.3 117 142 A V T <<5S- 0 0 19 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.247 130.1 -86.6-104.3 13.6 19.3 50.8 12.6 118 143 A G T <>5 - 0 0 53 -3,-1.6 4,-1.6 -4,-0.2 3,-0.3 0.695 67.5 -90.1 93.3 20.1 17.3 53.4 14.5 119 144 A G H > S+ 0 0 9 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.885 143.2 51.4 -49.9 -42.4 22.1 58.0 15.4 121 146 A A H > S+ 0 0 75 -3,-0.3 4,-2.2 1,-0.2 -2,-0.2 0.906 109.0 49.8 -64.5 -40.6 20.5 57.0 18.7 122 147 A G H X S+ 0 0 21 -4,-1.6 4,-2.0 -3,-0.3 -1,-0.2 0.886 111.3 48.7 -65.2 -38.2 20.0 53.4 17.5 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -1,-0.2 0.903 110.2 51.5 -68.1 -39.4 23.7 53.1 16.4 124 149 A T H X S+ 0 0 24 -4,-2.3 4,-2.2 13,-0.3 -2,-0.2 0.905 108.5 51.3 -64.0 -37.6 24.8 54.5 19.7 125 150 A A H X S+ 0 0 40 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.907 107.6 53.1 -65.7 -39.9 22.7 51.9 21.5 126 151 A F H X S+ 0 0 26 -4,-2.0 4,-1.3 2,-0.2 -1,-0.2 0.917 107.8 51.3 -59.5 -44.9 24.3 49.2 19.3 127 152 A L H ><>S+ 0 0 2 -4,-2.3 5,-2.9 1,-0.2 3,-0.6 0.920 109.4 49.7 -58.5 -43.7 27.7 50.5 20.4 128 153 A R H ><5S+ 0 0 86 -4,-2.2 3,-1.4 1,-0.2 -1,-0.2 0.886 106.8 57.8 -62.4 -35.8 26.6 50.3 24.0 129 154 A Q H 3<5S+ 0 0 146 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.765 106.6 46.4 -67.0 -26.1 25.5 46.8 23.4 130 155 A I T <<5S- 0 0 12 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.250 127.6 -96.5 -99.4 13.5 28.9 45.6 22.2 131 156 A G T < 5S+ 0 0 38 -3,-1.4 2,-0.8 1,-0.2 -3,-0.2 0.648 80.8 133.2 89.3 11.4 30.6 47.3 25.2 132 157 A D < + 0 0 6 -5,-2.9 -1,-0.2 -6,-0.2 -2,-0.2 -0.883 22.5 171.7 -97.5 109.2 31.7 50.6 23.7 133 158 A N S S+ 0 0 117 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.265 70.5 47.0-100.6 11.4 30.6 53.1 26.3 134 159 A V S S+ 0 0 46 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.753 82.5 88.3-118.2 -50.5 32.3 56.1 24.8 135 160 A T - 0 0 0 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.256 54.4-179.8 -57.4 139.0 31.6 56.3 21.0 136 161 A R - 0 0 74 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.990 22.9-161.9-146.7 134.7 28.5 58.3 20.1 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.968 20.4 160.6-112.9 132.1 26.7 59.3 16.9 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.632 56.1 41.4-121.3 -26.4 24.3 62.1 17.3 139 164 A R S S- 0 0 32 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.717 79.1 -96.1-125.2 172.7 23.7 63.5 13.9 140 165 A W > - 0 0 97 -2,-0.2 4,-2.0 -3,-0.1 3,-0.2 -0.396 56.6 -71.3 -88.3 166.4 23.2 62.4 10.2 141 166 A A T 4 S+ 0 0 0 -34,-0.2 4,-0.1 1,-0.2 -33,-0.1 0.580 124.0 28.3 -23.7 -56.0 25.7 62.1 7.4 142 167 A T T >4 S+ 0 0 44 1,-0.1 3,-1.5 2,-0.1 -1,-0.2 0.933 118.8 51.4 -84.9 -42.3 26.5 65.6 6.5 143 168 A E G >4 S+ 0 0 98 1,-0.3 3,-1.6 -3,-0.2 -2,-0.2 0.760 95.1 71.7 -65.5 -25.7 26.0 67.4 9.8 144 169 A L G 3< S+ 0 0 2 -4,-2.0 -100,-0.4 1,-0.3 3,-0.4 0.610 87.6 65.6 -69.0 -8.7 28.2 65.0 11.8 145 170 A N G < + 0 0 23 -3,-1.5 69,-2.5 1,-0.2 -1,-0.3 0.384 67.7 103.5 -93.6 6.0 31.3 66.4 10.2 146 171 A E < - 0 0 75 -3,-1.6 -1,-0.2 67,-0.2 -2,-0.1 0.826 59.3-166.9 -58.2 -34.9 31.0 69.9 11.7 147 172 A A - 0 0 9 -3,-0.4 93,-0.2 1,-0.2 70,-0.1 0.857 7.3-171.2 48.5 49.9 33.7 69.2 14.3 148 173 A L > - 0 0 53 1,-0.1 3,-2.1 5,-0.1 -1,-0.2 -0.450 34.7 -97.8 -69.7 137.4 33.0 72.2 16.6 149 174 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.306 107.2 8.5 -58.1 137.3 35.7 72.6 19.2 150 175 A G T 3 S+ 0 0 82 1,-0.2 2,-0.6 -110,-0.1 -2,-0.1 0.430 92.6 134.7 75.0 -1.0 34.6 71.0 22.5 151 176 A D < - 0 0 32 -3,-2.1 -1,-0.2 1,-0.1 -4,-0.0 -0.729 40.2-164.6 -86.0 119.2 31.5 69.4 21.0 152 177 A A > + 0 0 34 -2,-0.6 3,-0.9 -3,-0.1 -1,-0.1 0.554 52.4 115.4 -80.2 -9.6 31.1 65.8 22.2 153 178 A R T 3 S+ 0 0 91 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.321 81.8 6.3 -62.9 143.8 28.6 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 0.828 100.6 134.7 56.1 42.2 29.7 62.4 16.8 155 180 A T E < +E 42 0B 0 -3,-0.9 -19,-2.5 -19,-0.4 2,-0.3 -0.738 31.2 176.3-121.5 163.4 32.9 61.5 18.6 156 181 A T E -E 41 0B 0 -115,-2.1 -115,-2.3 -2,-0.3 3,-0.1 -0.789 28.2-119.2-143.5-176.7 34.9 58.4 19.5 157 182 A T > - 0 0 5 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.938 27.1-115.1-125.6 156.6 38.3 58.0 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.924 117.4 48.4 -57.3 -42.7 41.2 56.1 19.4 159 184 A A H > S+ 0 0 28 -122,-2.6 4,-2.1 2,-0.2 5,-0.2 0.897 113.3 46.2 -65.1 -40.9 41.1 53.4 22.0 160 185 A S H > S+ 0 0 19 -123,-0.5 4,-2.8 2,-0.2 5,-0.2 0.934 113.5 48.0 -68.1 -45.1 37.3 52.9 21.8 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 5,-0.2 0.914 112.2 49.5 -63.8 -41.2 37.2 52.9 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.940 113.4 45.8 -63.0 -45.1 40.1 50.4 17.8 163 188 A A H X S+ 0 0 33 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.903 113.4 50.4 -64.6 -38.9 38.4 48.1 20.4 164 189 A T H X S+ 0 0 1 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.921 110.5 47.8 -67.2 -42.4 35.1 48.4 18.6 165 190 A L H X S+ 0 0 3 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.921 111.6 51.6 -64.6 -41.9 36.5 47.6 15.2 166 191 A R H X>S+ 0 0 65 -4,-2.4 4,-2.5 -5,-0.2 5,-0.7 0.924 109.5 50.3 -60.0 -43.6 38.4 44.6 16.7 167 192 A K H X5S+ 0 0 42 -4,-2.5 4,-1.1 1,-0.2 6,-0.6 0.905 113.1 45.6 -61.5 -41.0 35.1 43.4 18.2 168 193 A L H <5S+ 0 0 1 -4,-2.3 6,-0.3 1,-0.2 -2,-0.2 0.915 119.6 39.5 -70.4 -38.3 33.2 43.6 15.0 169 194 A L H <5S+ 0 0 16 -4,-2.7 -2,-0.2 -5,-0.2 -1,-0.2 0.783 134.6 8.1 -82.3 -27.4 35.9 42.0 12.9 170 195 A T H <5S+ 0 0 46 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.1 0.588 98.1 85.3-133.6 -13.3 37.1 39.2 15.2 171 196 A S S < - 0 0 47 -2,-0.3 4,-2.8 -119,-0.2 5,-0.3 -0.197 36.7-103.6 -65.5 163.8 28.8 35.6 12.2 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.931 123.4 49.1 -56.3 -46.4 31.8 34.3 10.2 177 202 A R H > S+ 0 0 198 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.911 111.9 48.6 -62.2 -41.0 30.3 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 0.914 109.7 50.7 -66.9 -40.4 29.5 38.9 8.4 179 204 A Q H X S+ 0 0 32 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.907 112.4 49.1 -61.0 -40.3 33.0 39.4 9.8 180 205 A R H X S+ 0 0 176 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.880 110.7 50.0 -66.7 -37.2 34.3 38.5 6.3 181 206 A Q H X S+ 0 0 56 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.926 108.9 50.2 -67.6 -45.9 32.0 40.9 4.6 182 207 A L H X S+ 0 0 0 -4,-2.7 4,-1.6 1,-0.2 -1,-0.2 0.918 112.6 48.5 -60.3 -41.8 32.9 43.8 6.8 183 208 A L H X S+ 0 0 60 -4,-1.9 4,-2.5 -5,-0.2 -1,-0.2 0.930 109.4 51.5 -63.5 -46.0 36.6 43.2 6.2 184 209 A Q H X S+ 0 0 91 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.877 105.6 55.7 -60.9 -37.4 36.1 42.9 2.4 185 210 A W H < S+ 0 0 12 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.918 110.4 45.7 -61.9 -40.7 34.2 46.2 2.3 186 211 A M H >< S+ 0 0 1 -4,-1.6 22,-2.1 1,-0.2 3,-1.3 0.885 110.8 52.5 -68.2 -36.5 37.3 47.9 4.0 187 212 A V H 3< S+ 0 0 32 -4,-2.5 -2,-0.2 20,-0.3 -1,-0.2 0.881 107.5 55.4 -63.7 -34.5 39.6 46.1 1.7 188 213 A D T 3< S+ 0 0 67 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.358 72.4 143.5 -82.6 5.6 37.5 47.5 -1.2 189 214 A D < - 0 0 0 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.217 27.0-174.5 -50.5 125.9 37.8 51.2 -0.3 190 215 A R S S+ 0 0 136 -87,-2.3 -1,-0.2 3,-0.2 5,-0.2 0.653 73.0 64.4 -95.8 -19.5 38.0 53.2 -3.5 191 216 A V S S- 0 0 75 -88,-0.7 4,-0.1 1,-0.1 -1,-0.1 0.951 128.1 -5.7 -71.3 -50.3 38.6 56.6 -1.9 192 217 A A S > S+ 0 0 12 16,-0.1 4,-2.9 3,-0.1 5,-0.2 0.643 113.3 83.9-119.6 -21.9 42.0 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 0.916 94.3 43.3 -50.4 -59.0 42.8 52.3 -0.7 194 219 A P H > S+ 0 0 55 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.903 115.6 50.8 -55.7 -43.3 44.4 52.5 -4.2 195 220 A L H > S+ 0 0 111 2,-0.2 4,-0.9 1,-0.2 -2,-0.2 0.941 110.4 48.5 -61.8 -49.0 46.3 55.7 -3.3 196 221 A I H >X S+ 0 0 36 -4,-2.9 3,-1.2 1,-0.2 4,-0.9 0.928 110.1 51.8 -57.9 -45.2 47.7 54.1 -0.1 197 222 A R H >< S+ 0 0 92 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.877 101.9 61.2 -59.4 -36.1 48.8 51.0 -2.0 198 223 A S H 3< S+ 0 0 90 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.742 113.5 35.9 -63.8 -23.1 50.6 53.1 -4.5 199 224 A V H << S+ 0 0 109 -3,-1.2 -1,-0.2 -4,-0.9 -2,-0.2 0.402 97.3 97.0-110.3 0.8 52.8 54.5 -1.8 200 225 A L S << S- 0 0 30 -4,-0.9 3,-0.1 -3,-0.7 6,-0.0 -0.694 80.2-109.5 -89.4 145.1 53.2 51.3 0.4 201 226 A P > - 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