==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 26-JAN-11 3QHY . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS ANTHRACIS; . AUTHOR N.G.BROWN,D.C.CHOW,B.SANKARAN,P.ZWART,B.V.V.PRASAD,T.PALZKIL . 529 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 355 67.1 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 . 131 24.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 13 2.5 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 . 26 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 0 0 0 1 4 1 1 1 0 0 0 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 . 2 2 0 4 6 6 0 1 1 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 . 1 8 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 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 29 A T > 0 0 75 0, 0.0 4,-1.6 0, 0.0 3,-0.2 0.000 360.0 360.0 360.0 164.9 43.4 -29.8 -2.0 2 30 A H H > + 0 0 119 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.773 360.0 63.0 -65.0 -29.8 39.9 -28.8 -3.1 3 31 A K H > S+ 0 0 135 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.915 102.7 49.1 -62.5 -43.1 38.5 -31.4 -0.7 4 32 A E H > S+ 0 0 69 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.936 111.1 48.3 -62.8 -47.4 39.9 -29.4 2.2 5 33 A F H X S+ 0 0 2 -4,-1.6 4,-2.0 1,-0.2 -2,-0.2 0.933 111.0 51.8 -58.5 -46.9 38.5 -26.1 1.0 6 34 A S H X S+ 0 0 51 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.881 108.9 49.8 -57.3 -42.0 35.1 -27.7 0.5 7 35 A Q H X S+ 0 0 134 -4,-2.1 4,-3.1 1,-0.2 -1,-0.2 0.862 106.4 56.5 -66.4 -35.6 35.1 -29.1 4.1 8 36 A L H X S+ 0 0 13 -4,-2.0 4,-2.2 1,-0.2 6,-0.2 0.920 102.9 54.5 -62.5 -44.7 36.1 -25.7 5.4 9 37 A E H X>S+ 0 0 12 -4,-2.0 5,-2.1 1,-0.2 4,-0.6 0.920 113.8 41.8 -52.3 -45.8 33.0 -24.2 3.8 10 38 A K H ><5S+ 0 0 173 -4,-1.5 3,-0.8 1,-0.2 -2,-0.2 0.924 111.2 54.8 -72.1 -43.7 30.8 -26.8 5.6 11 39 A K H 3<5S+ 0 0 134 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.868 120.5 31.4 -53.1 -39.3 32.7 -26.5 8.9 12 40 A F H 3<5S- 0 0 20 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.351 103.8-122.3-108.1 5.3 32.1 -22.8 9.1 13 41 A D T <<5S+ 0 0 113 -3,-0.8 222,-0.4 -4,-0.6 2,-0.3 0.907 72.0 119.6 53.0 49.1 28.8 -22.5 7.3 14 42 A A < - 0 0 16 -5,-2.1 2,-0.4 -6,-0.2 220,-0.2 -0.901 67.9-115.5-140.4 162.2 30.3 -20.1 4.7 15 43 A R E -A 233 0A 80 218,-2.8 218,-1.8 -2,-0.3 2,-0.4 -0.874 37.6-159.9 -97.5 136.9 31.1 -19.6 1.0 16 44 A L E -A 232 0A 0 -2,-0.4 2,-0.4 216,-0.2 216,-0.2 -0.946 15.4-171.5-127.2 134.8 34.8 -19.4 0.3 17 45 A G E +A 231 0A 0 214,-3.0 214,-2.9 -2,-0.4 2,-0.4 -0.989 13.8 176.4-123.9 135.1 36.9 -18.0 -2.6 18 46 A V E +AB 230 31A 0 13,-3.0 13,-2.5 -2,-0.4 2,-0.3 -0.997 14.3 166.3-139.1 137.2 40.6 -18.6 -2.9 19 47 A Y E +AB 229 30A 30 210,-2.3 210,-2.5 -2,-0.4 2,-0.3 -0.923 12.9 173.8-146.9 130.0 43.4 -17.8 -5.4 20 48 A A E -AB 228 29A 0 9,-2.4 9,-2.2 -2,-0.3 2,-0.4 -0.992 13.9-161.1-138.4 144.7 47.1 -18.1 -4.6 21 49 A I E -AB 227 28A 14 206,-2.6 206,-2.9 -2,-0.3 2,-1.0 -0.969 10.8-153.3-130.7 115.0 50.2 -17.8 -6.6 22 50 A D E >> -A 226 0A 3 5,-2.7 4,-2.4 -2,-0.4 3,-1.1 -0.783 11.4-163.7 -81.0 105.7 53.7 -19.2 -5.7 23 51 A T T 34 S+ 0 0 34 202,-1.9 -1,-0.2 -2,-1.0 203,-0.1 0.569 83.2 66.8 -72.2 -6.1 55.9 -16.7 -7.6 24 52 A G T 34 S+ 0 0 47 200,-0.3 -1,-0.3 201,-0.3 202,-0.1 0.802 123.1 10.8 -79.3 -30.8 58.8 -19.1 -7.2 25 53 A T T <4 S- 0 0 81 -3,-1.1 -2,-0.2 2,-0.2 3,-0.1 0.425 94.3-122.9-125.9 -7.3 57.2 -21.8 -9.4 26 54 A N < + 0 0 120 -4,-2.4 -3,-0.2 1,-0.3 2,-0.1 0.537 63.1 148.1 66.3 6.6 54.3 -19.9 -11.0 27 55 A Q - 0 0 106 -5,-0.5 -5,-2.7 -6,-0.1 2,-0.3 -0.444 30.5-158.5 -67.5 144.2 52.1 -22.7 -9.5 28 56 A T E -B 21 0A 67 -7,-0.2 2,-0.4 -2,-0.1 -7,-0.2 -0.893 15.0-154.0-127.2 157.0 48.6 -21.6 -8.5 29 57 A I E -B 20 0A 27 -9,-2.2 -9,-2.4 -2,-0.3 2,-0.3 -0.998 20.6-177.1-129.2 134.9 45.8 -22.8 -6.2 30 59 A A E +B 19 0A 47 -2,-0.4 2,-0.3 -11,-0.2 -11,-0.2 -0.984 18.8 172.1-139.0 144.7 42.2 -21.9 -6.8 31 60 A Y E S-B 18 0A 27 -13,-2.5 -13,-3.0 -2,-0.3 121,-0.1 -0.885 86.7 -23.1-151.3 118.7 38.8 -22.4 -5.2 32 61 A R S > S+ 0 0 98 -2,-0.3 3,-1.8 -15,-0.2 120,-0.4 0.884 85.1 169.4 41.8 46.6 35.7 -20.6 -6.6 33 62 A P T 3 + 0 0 31 0, 0.0 120,-2.2 0, 0.0 121,-0.4 0.692 67.1 43.3 -66.2 -22.1 38.3 -18.2 -8.0 34 63 A N T 3 S+ 0 0 106 118,-0.1 2,-0.3 117,-0.1 -2,-0.1 0.229 85.9 113.2-109.8 14.5 35.9 -16.3 -10.2 35 64 A E < - 0 0 71 -3,-1.8 117,-0.5 1,-0.1 2,-0.2 -0.691 69.1-113.6 -86.7 139.9 33.0 -16.0 -7.8 36 65 A R + 0 0 81 -2,-0.3 2,-0.3 115,-0.1 115,-0.2 -0.474 37.3 169.1 -78.5 139.1 32.1 -12.4 -6.6 37 66 A F E -F 150 0B 3 113,-2.4 113,-2.2 -2,-0.2 2,-0.2 -0.972 45.7 -97.9-137.1 150.9 32.5 -11.3 -3.0 38 67 A A E -F 149 0B 10 -2,-0.3 111,-0.3 111,-0.2 194,-0.2 -0.528 32.1-147.8 -63.2 131.4 32.3 -7.8 -1.6 39 68 A F > + 0 0 4 109,-1.7 3,-1.8 -2,-0.2 -1,-0.1 0.761 27.6 177.5 -80.3 -19.9 35.9 -6.7 -1.3 40 69 A A G > - 0 0 0 108,-0.5 3,-1.5 98,-0.4 4,-0.1 -0.174 66.6 -11.5 51.0-146.1 35.3 -4.6 1.8 41 70 A S G > S+ 0 0 3 1,-0.3 3,-1.8 165,-0.3 4,-0.4 0.538 114.6 89.6 -64.9 -5.1 38.5 -3.0 3.2 42 71 A T G X> S+ 0 0 1 -3,-1.8 4,-0.8 1,-0.3 3,-0.7 0.751 74.6 69.9 -66.0 -19.4 40.9 -5.1 1.0 43 72 A Y H <> S+ 0 0 1 -3,-1.5 4,-3.3 1,-0.2 5,-0.3 0.745 81.1 77.1 -64.8 -21.9 40.7 -2.4 -1.7 44 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.875 93.0 48.3 -62.1 -37.1 42.7 -0.2 0.6 45 74 A A H <> S+ 0 0 0 -3,-0.7 4,-1.6 -4,-0.4 -1,-0.2 0.907 115.8 44.1 -66.1 -42.4 46.0 -2.0 -0.2 46 75 A L H X S+ 0 0 2 -4,-0.8 4,-2.3 2,-0.2 -2,-0.2 0.911 112.5 50.4 -69.6 -43.7 45.3 -1.8 -4.0 47 76 A A H X S+ 0 0 0 -4,-3.3 4,-2.9 2,-0.2 -1,-0.2 0.848 108.4 53.5 -63.0 -34.3 44.1 1.8 -4.0 48 77 A A H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.3 -1,-0.2 0.903 107.4 52.5 -65.5 -39.2 47.3 2.7 -2.1 49 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.918 109.7 47.4 -58.1 -45.6 49.1 0.9 -4.9 50 79 A V H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.925 109.1 54.4 -62.2 -44.5 47.2 3.1 -7.5 51 80 A L H X S+ 0 0 0 -4,-2.9 4,-0.7 1,-0.2 3,-0.3 0.944 109.4 47.8 -53.2 -49.0 48.0 6.2 -5.4 52 81 A L H < S+ 0 0 1 -4,-2.5 3,-0.5 1,-0.2 -1,-0.2 0.842 108.8 55.1 -61.7 -36.9 51.7 5.2 -5.6 53 82 A Q H < S+ 0 0 66 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.880 114.4 39.4 -58.3 -39.8 51.4 4.6 -9.4 54 83 A Q H < S+ 0 0 100 -4,-2.0 2,-0.3 -3,-0.3 -1,-0.2 0.415 113.3 55.5-100.4 0.5 50.0 8.1 -9.9 55 84 A N S < S- 0 0 31 -4,-0.7 5,-0.0 -3,-0.5 -1,-0.0 -0.991 75.5-118.2-139.0 142.5 52.2 10.1 -7.5 56 85 A S >> - 0 0 67 -2,-0.3 3,-0.6 1,-0.1 4,-0.6 -0.326 35.5-112.8 -65.6 157.4 55.9 10.8 -6.8 57 86 A T G >4 S+ 0 0 58 1,-0.2 3,-1.1 2,-0.2 4,-0.3 0.858 119.2 60.9 -60.8 -33.5 57.2 9.8 -3.4 58 87 A K G >4 S+ 0 0 169 1,-0.3 3,-1.5 2,-0.2 -1,-0.2 0.838 94.4 63.2 -60.7 -33.9 57.7 13.5 -2.7 59 90 A K G X4 S+ 0 0 83 -3,-0.6 3,-1.7 1,-0.3 29,-0.3 0.772 88.2 69.7 -62.7 -27.1 53.9 14.0 -3.2 60 91 A L G << S+ 0 0 14 -3,-1.1 29,-2.8 -4,-0.6 30,-0.5 0.695 89.3 64.4 -66.0 -17.3 53.2 11.7 -0.1 61 92 A D G < S+ 0 0 118 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.525 76.4 113.6 -85.2 -6.0 54.6 14.5 2.1 62 93 A E S < S- 0 0 74 -3,-1.7 26,-2.2 -4,-0.2 2,-0.4 -0.428 70.4-119.4 -68.2 137.9 51.9 16.9 1.2 63 94 A V E -H 87 0C 88 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.657 23.7-161.5 -82.8 128.5 49.5 17.9 4.0 64 95 A I E -H 86 0C 22 22,-3.4 22,-1.8 -2,-0.4 2,-0.3 -0.942 6.1-160.0-109.9 124.4 45.8 17.1 3.5 65 96 A T + 0 0 101 -2,-0.5 2,-0.3 20,-0.2 19,-0.1 -0.739 17.1 162.2-103.2 152.0 43.3 18.9 5.7 66 97 A Y - 0 0 11 -2,-0.3 17,-2.3 15,-0.2 19,-0.2 -0.961 22.9-132.9-160.3 162.9 39.7 17.8 6.4 67 98 A T > - 0 0 53 -2,-0.3 3,-1.8 15,-0.2 4,-0.5 -0.612 37.3 -90.0-119.8 178.4 37.0 18.6 9.0 68 99 A K G > S+ 0 0 6 1,-0.3 3,-0.8 -2,-0.2 -1,-0.0 0.764 122.4 67.1 -58.1 -23.8 34.6 16.9 11.3 69 100 A E G 3 S+ 0 0 89 1,-0.2 -1,-0.3 358,-0.0 -3,-0.0 0.807 97.6 53.6 -62.5 -31.2 32.1 17.1 8.4 70 101 A D G < S+ 0 0 83 -3,-1.8 -1,-0.2 2,-0.0 -2,-0.2 0.589 83.9 109.4 -84.9 -13.5 34.3 14.7 6.5 71 102 A L < - 0 0 2 -3,-0.8 2,-0.2 -4,-0.5 -3,-0.0 -0.433 40.0-177.8 -74.1 133.8 34.5 11.8 9.0 72 103 A V - 0 0 13 1,-0.2 30,-0.3 -2,-0.2 3,-0.2 -0.661 40.3 -82.6-107.0 178.1 32.8 8.5 8.6 73 104 A D S S+ 0 0 16 -2,-0.2 28,-0.3 1,-0.2 -1,-0.2 -0.058 105.4 48.3 -71.9 177.6 32.9 5.7 11.2 74 105 A Y S S+ 0 0 29 1,-0.1 27,-2.3 27,-0.1 -1,-0.2 0.881 77.9 125.4 57.2 42.1 35.7 3.2 11.7 75 106 A S > + 0 0 0 25,-0.3 4,-1.8 -3,-0.2 5,-0.2 -0.568 18.7 154.6-131.2 68.1 38.3 6.0 11.5 76 107 A P T 4 S+ 0 0 0 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.867 79.0 39.8 -67.0 -36.0 40.4 5.8 14.7 77 108 A V T >> S+ 0 0 18 2,-0.2 4,-1.2 -3,-0.1 3,-0.7 0.942 117.2 44.1 -78.9 -50.9 43.4 7.6 13.1 78 109 A T T 34 S+ 0 0 0 1,-0.2 4,-0.2 2,-0.2 7,-0.1 0.838 107.1 59.8 -67.4 -33.2 41.7 10.3 11.0 79 110 A E T 3< S+ 0 0 1 -4,-1.8 3,-0.4 1,-0.2 -1,-0.2 0.794 105.4 51.9 -66.1 -23.6 39.3 11.3 13.7 80 111 A K T <4 S+ 0 0 46 -3,-0.7 -1,-0.2 -4,-0.4 -2,-0.2 0.843 113.8 40.3 -77.8 -37.2 42.4 12.1 15.9 81 112 A H S X S+ 0 0 73 -4,-1.2 4,-1.8 -3,-0.1 -15,-0.2 0.104 82.3 143.3-102.3 19.2 44.0 14.4 13.3 82 113 A V T 4 S+ 0 0 9 -3,-0.4 2,-1.7 1,-0.2 -15,-0.2 -0.301 71.5 7.9 -57.9 142.8 40.8 16.0 12.2 83 114 A D T 4 S+ 0 0 73 -17,-2.3 -1,-0.2 1,-0.2 -2,-0.1 -0.346 124.7 59.6 79.4 -58.0 41.4 19.7 11.4 84 115 A T T 4 S- 0 0 116 -2,-1.7 -1,-0.2 1,-0.1 -2,-0.2 0.640 99.9-145.5 -82.7 -10.5 45.2 19.9 11.7 85 116 A G < - 0 0 11 -4,-1.8 2,-0.3 -19,-0.2 -20,-0.2 0.066 8.5-115.0 84.7 173.3 45.6 17.3 8.9 86 117 A M E -H 64 0C 8 -22,-1.8 -22,-3.4 -24,-0.1 2,-0.1 -0.953 34.4 -93.5-143.9 158.9 47.9 14.4 7.9 87 118 A T E > -H 63 0C 31 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.410 36.8-113.5 -71.3 155.0 50.3 13.9 5.0 88 119 A L H > S+ 0 0 0 -26,-2.2 4,-2.4 -29,-0.3 5,-0.2 0.909 121.0 50.6 -50.6 -45.1 49.0 12.0 2.0 89 120 A G H > S+ 0 0 8 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.880 107.4 51.8 -63.9 -40.2 51.3 9.2 2.8 90 121 A E H > S+ 0 0 90 -30,-0.5 4,-2.0 2,-0.2 -1,-0.2 0.870 108.8 53.2 -62.4 -37.0 50.1 9.1 6.4 91 122 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.954 110.4 44.8 -60.0 -54.1 46.6 8.9 5.0 92 123 A A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.906 113.4 52.2 -57.7 -41.5 47.4 5.9 2.8 93 124 A E H X S+ 0 0 62 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.872 107.7 51.2 -63.2 -39.2 49.2 4.3 5.7 94 125 A A H X S+ 0 0 5 -4,-2.0 4,-2.3 2,-0.2 6,-1.5 0.892 109.7 49.9 -65.6 -43.1 46.2 4.8 8.0 95 126 A A H X S+ 0 0 0 -4,-2.2 4,-0.8 4,-0.2 -2,-0.2 0.940 118.0 39.6 -59.5 -46.5 43.9 3.1 5.5 96 127 A V H < S+ 0 0 1 -4,-2.3 108,-0.2 -5,-0.2 -2,-0.2 0.898 125.1 34.6 -75.8 -40.3 46.3 0.2 5.1 97 128 A R H < S+ 0 0 52 -4,-3.0 88,-0.5 -5,-0.2 -3,-0.2 0.880 133.6 22.2 -82.5 -42.8 47.3 -0.2 8.8 98 129 A Y H < S- 0 0 61 -4,-2.3 -3,-0.2 -5,-0.3 3,-0.2 0.364 95.7-123.5-109.4 4.5 44.2 0.7 10.7 99 130 A S < - 0 0 2 -4,-0.8 2,-0.4 -5,-0.4 -4,-0.2 0.874 43.0-173.7 52.0 37.7 41.6 0.1 8.0 100 131 A D > - 0 0 0 -6,-1.5 4,-2.0 1,-0.2 -25,-0.3 -0.519 16.6-157.9 -69.2 118.0 40.6 3.7 8.6 101 132 A N H > S+ 0 0 0 -27,-2.3 4,-2.3 -2,-0.4 34,-0.3 0.853 90.4 51.2 -69.4 -39.2 37.5 4.4 6.5 102 133 A T H > S+ 0 0 2 -30,-0.3 4,-2.3 2,-0.2 5,-0.2 0.931 111.6 49.9 -66.6 -40.9 37.8 8.1 6.3 103 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.914 108.4 53.5 -57.8 -42.3 41.4 7.6 5.1 104 135 A G H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.896 108.8 49.3 -59.4 -40.0 40.0 5.1 2.6 105 136 A N H X S+ 0 0 19 -4,-2.3 4,-2.8 2,-0.2 -1,-0.2 0.890 110.2 49.2 -66.6 -40.8 37.7 7.8 1.3 106 137 A I H X S+ 0 0 19 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.880 111.1 51.3 -64.9 -38.6 40.4 10.4 1.0 107 138 A L H X S+ 0 0 1 -4,-2.4 4,-1.1 2,-0.2 -2,-0.2 0.951 109.4 50.0 -60.9 -51.7 42.5 7.7 -0.9 108 139 A F H ><>S+ 0 0 0 -4,-2.7 5,-2.6 1,-0.2 3,-1.3 0.950 110.1 50.6 -48.4 -54.5 39.5 7.2 -3.2 109 140 A H H ><5S+ 0 0 123 -4,-2.8 3,-1.5 1,-0.3 -1,-0.2 0.871 105.3 56.9 -55.5 -39.3 39.2 10.9 -3.8 110 141 A K H 3<5S+ 0 0 83 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.698 112.1 40.9 -69.4 -21.2 42.9 11.2 -4.6 111 142 A I T <<5S- 0 0 8 -3,-1.3 -1,-0.3 -4,-1.1 9,-0.2 0.111 132.1 -86.2-114.2 19.3 42.6 8.6 -7.4 112 143 A G T <>5S- 0 0 54 -3,-1.5 4,-1.1 4,-0.2 -3,-0.2 0.763 70.6 -72.7 91.0 29.9 39.3 9.9 -8.7 113 144 A G H >> S+ 0 0 8 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.853 142.2 50.7 -48.5 -36.8 35.5 4.5 -6.8 115 146 A K H 3> S+ 0 0 97 -3,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.823 106.6 52.6 -78.6 -28.4 35.3 4.8 -10.6 116 147 A G H <>S+ 0 0 0 -4,-1.6 5,-2.6 2,-0.2 3,-0.5 0.902 109.1 52.6 -74.0 -40.4 42.4 -1.4 -12.5 122 153 A R H ><5S+ 0 0 67 -4,-3.0 3,-2.2 1,-0.2 -2,-0.2 0.903 105.0 56.7 -55.5 -41.6 40.9 -1.6 -16.0 123 154 A Q H 3<5S+ 0 0 155 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.794 103.6 53.2 -66.2 -25.0 44.1 -0.1 -17.3 124 155 A M T <<5S- 0 0 58 -4,-0.8 -1,-0.3 -3,-0.5 -2,-0.2 0.271 130.0 -97.8 -88.2 7.2 46.0 -3.0 -15.6 125 156 A G T < 5S+ 0 0 44 -3,-2.2 2,-0.9 1,-0.2 -3,-0.2 0.539 80.1 138.4 90.5 6.4 43.7 -5.4 -17.5 126 157 A D < + 0 0 8 -5,-2.6 -1,-0.2 1,-0.1 -2,-0.1 -0.764 14.6 162.5 -87.0 106.9 41.3 -6.1 -14.6 127 158 A R + 0 0 187 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.227 65.0 66.0-106.0 14.4 37.8 -6.1 -16.1 128 159 A V S S+ 0 0 45 -7,-0.1 21,-0.1 23,-0.1 -1,-0.1 0.853 72.4 92.3-102.3 -47.1 36.2 -7.9 -13.1 129 160 A T - 0 0 2 -11,-0.1 2,-0.5 19,-0.1 21,-0.2 -0.262 53.2-165.2 -59.1 127.9 36.4 -5.4 -10.2 130 161 A M B -G 149 0B 39 19,-2.6 19,-0.9 16,-0.2 2,-0.5 -0.970 7.6-179.3-114.3 116.3 33.4 -3.2 -9.7 131 162 A S + 0 0 0 -2,-0.5 -13,-0.2 17,-0.2 3,-0.1 -0.983 20.3 143.3-118.7 123.6 34.0 -0.2 -7.4 132 163 A D + 0 0 49 -2,-0.5 2,-0.3 1,-0.2 -17,-0.2 0.645 50.0 48.8-131.9 -33.9 31.0 2.0 -7.0 133 164 A R - 0 0 32 -19,-0.1 -1,-0.2 -20,-0.1 2,-0.1 -0.793 62.3-129.3-123.6 159.2 30.7 3.4 -3.4 134 165 A F > - 0 0 56 -2,-0.3 4,-1.4 1,-0.1 2,-0.2 -0.315 56.3 -38.2 -87.4 179.5 32.7 5.2 -0.8 135 166 A E T 4 S+ 0 0 2 -34,-0.3 -1,-0.1 1,-0.3 0, 0.0 -0.568 114.8 15.3 -76.8 150.6 33.0 4.0 2.9 136 167 A T T >4 S+ 0 0 29 -2,-0.2 3,-1.6 -3,-0.1 -1,-0.3 -0.992 121.3 53.3-100.4 0.9 31.2 2.9 4.8 137 168 A E G >4 S+ 0 0 90 1,-0.3 3,-1.6 2,-0.2 -2,-0.2 0.680 90.5 77.5 -69.9 -16.4 28.3 1.9 2.5 138 169 A L G 3< S+ 0 0 0 -4,-1.4 -98,-0.4 1,-0.3 3,-0.4 0.614 85.7 66.2 -65.4 -9.9 30.6 -0.2 0.2 139 170 A N G < + 0 0 15 -3,-1.6 69,-2.3 1,-0.2 -1,-0.3 0.406 66.2 106.8 -91.4 5.3 30.6 -2.9 2.8 140 171 A E < - 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0 0 4 -2,-0.3 4,-2.6 -115,-0.2 5,-0.3 -0.853 28.2-113.8-123.9 160.5 36.9 -12.2 -7.2 152 183 A A H > S+ 0 0 0 -117,-0.5 4,-2.5 -120,-0.4 5,-0.2 0.880 117.9 51.1 -59.9 -36.6 39.8 -13.9 -5.4 153 184 A K H > S+ 0 0 83 -120,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.926 111.6 44.7 -68.7 -46.9 41.6 -14.3 -8.8 154 185 A A H > S+ 0 0 10 -121,-0.4 4,-2.2 2,-0.2 -2,-0.2 0.918 116.9 45.6 -60.5 -48.4 41.2 -10.7 -9.9 155 186 A I H X S+ 0 0 4 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.944 113.8 48.4 -61.8 -49.5 42.3 -9.3 -6.5 156 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.4 -5,-0.3 -1,-0.2 0.885 111.2 51.3 -59.0 -40.7 45.2 -11.8 -6.2 157 188 A T H X S+ 0 0 69 -4,-2.1 4,-2.0 -5,-0.2 -1,-0.2 0.916 111.5 47.2 -64.2 -41.7 46.4 -10.8 -9.7 158 189 A N H X S+ 0 0 5 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.931 111.8 50.2 -63.2 -45.9 46.2 -7.1 -8.9 159 190 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 1,-0.2 5,-0.4 0.884 108.9 51.9 -61.1 -42.8 48.1 -7.6 -5.6 160 191 A K H X S+ 0 0 62 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.935 107.7 52.6 -58.8 -45.0 50.8 -9.6 -7.4 161 192 A A H X S+ 0 0 26 -4,-2.0 6,-2.1 1,-0.2 7,-0.7 0.855 116.3 40.0 -57.9 -36.8 51.2 -6.8 -9.9 162 193 A F H < S+ 0 0 0 -4,-1.6 -1,-0.2 5,-0.2 -2,-0.2 0.853 127.5 28.0 -83.6 -38.6 51.7 -4.3 -7.2 163 194 A T H < S+ 0 0 10 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.617 140.1 12.7-104.8 -17.5 53.8 -6.2 -4.7 164 195 A A H < S+ 0 0 27 -4,-2.6 2,-0.2 -5,-0.4 -3,-0.2 0.029 118.4 58.2-148.8 30.7 55.8 -8.6 -6.9 165 196 A G S < S- 0 0 17 -4,-0.5 3,-0.5 -6,-0.2 -4,-0.1 -0.642 94.2 -77.8-144.5-158.7 55.2 -7.4 -10.4 166 197 A N S S+ 0 0 150 1,-0.2 -4,-0.1 -2,-0.2 -5,-0.1 0.312 93.8 95.3-101.2 8.0 55.6 -4.5 -12.7 167 198 A A S S+ 0 0 24 -6,-2.1 -1,-0.2 -7,-0.1 -5,-0.2 0.749 96.8 27.7 -70.1 -24.1 52.7 -2.3 -11.7 168 199 A L S S- 0 0 1 -7,-0.7 -1,-0.1 -3,-0.5 -3,-0.1 -0.986 86.9-113.1-133.3 147.5 55.1 -0.4 -9.4 169 200 A P > - 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