==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-AUG-09 3IOF . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: AEROMONAS HYDROPHILA; . AUTHOR H.DELBRUCK,C.BEBRONE,K.M.V.HOFFMANN . 227 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9691.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 157 69.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 1.3 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 . 2 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 15 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 56 24.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 1 0 0 0 0 2 0 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 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 PARALLEL BRIDGES PER LADDER . 0 1 3 1 0 2 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 1 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 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 41 A A 0 0 121 0, 0.0 3,-0.1 0, 0.0 17,-0.1 0.000 360.0 360.0 360.0 165.4 10.2 37.1 65.4 2 42 A G + 0 0 37 1,-0.2 16,-2.4 15,-0.1 17,-0.3 0.799 360.0 10.8 -63.5 -29.9 11.3 39.5 62.6 3 43 A M E -A 17 0A 12 14,-0.2 2,-0.3 15,-0.1 -1,-0.2 -0.988 69.4-163.5-151.7 141.4 11.0 36.6 60.2 4 44 A S E -A 16 0A 35 12,-2.0 12,-2.1 -2,-0.3 2,-0.4 -0.934 8.2-159.9-126.1 152.8 9.6 33.1 60.4 5 45 A L E +A 15 0A 28 -2,-0.3 2,-0.4 10,-0.2 10,-0.2 -0.981 25.3 171.2-132.1 112.4 10.1 30.0 58.3 6 46 A T E -A 14 0A 72 8,-2.4 8,-2.9 -2,-0.4 2,-0.2 -0.986 34.5-112.4-136.9 134.3 7.3 27.4 58.7 7 47 A Q E +A 13 0A 112 -2,-0.4 6,-0.3 6,-0.3 3,-0.1 -0.415 29.0 173.2 -61.9 129.1 6.2 24.2 57.0 8 48 A V E S- 0 0 39 4,-2.7 2,-0.2 1,-0.2 5,-0.2 0.756 74.0 -13.9-100.1 -41.2 3.0 24.4 55.0 9 49 A S E > S-A 12 0A 47 3,-2.0 3,-2.6 1,-0.2 -1,-0.2 -0.808 105.7 -51.2-163.9 120.2 3.2 21.0 53.4 10 50 A G T 3 S- 0 0 37 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.1 -0.219 125.5 -5.8 54.3-125.6 6.1 18.5 53.0 11 51 A P T 3 S+ 0 0 34 0, 0.0 18,-2.3 0, 0.0 2,-0.5 0.449 113.7 101.1 -81.3 1.6 9.1 20.3 51.6 12 52 A V E < +AB 9 28A 0 -3,-2.6 -4,-2.7 16,-0.2 -3,-2.0 -0.802 49.7 176.9 -98.0 121.0 7.2 23.5 51.0 13 53 A Y E -AB 7 27A 44 14,-2.9 14,-2.4 -2,-0.5 2,-0.4 -0.882 22.0-134.9-122.7 150.9 7.7 26.3 53.6 14 54 A V E -AB 6 26A 4 -8,-2.9 -8,-2.4 -2,-0.3 2,-0.6 -0.903 10.1-149.1-109.9 135.3 6.4 29.8 54.0 15 55 A V E -AB 5 25A 0 10,-3.1 10,-1.9 -2,-0.4 2,-0.7 -0.925 4.6-163.0 -98.3 119.4 8.5 32.8 54.9 16 56 A E E -AB 4 24A 51 -12,-2.1 -12,-2.0 -2,-0.6 2,-0.8 -0.950 9.7-168.4-100.3 108.7 6.8 35.6 56.9 17 57 A D E -AB 3 23A 0 6,-2.7 6,-2.3 -2,-0.7 -14,-0.2 -0.892 9.3-178.2-102.2 102.3 9.1 38.5 56.5 18 58 A N + 0 0 64 -16,-2.4 4,-0.2 -2,-0.8 -15,-0.1 0.382 42.7 117.8 -89.1 4.1 7.9 41.2 58.9 19 59 A Y S S- 0 0 67 -17,-0.3 4,-0.1 2,-0.1 2,-0.1 -0.433 88.3 -21.6 -67.0 142.3 10.5 43.7 58.0 20 60 A Y S S- 0 0 74 -2,-0.1 2,-0.5 2,-0.1 3,-0.0 -0.371 139.6 -3.1 59.2-123.7 9.1 46.9 56.5 21 67 A V S S- 0 0 86 -2,-0.1 -2,-0.1 1,-0.1 -4,-0.1 -0.882 101.3 -96.2 -94.7 129.6 5.6 46.0 55.2 22 68 A Q - 0 0 55 -2,-0.5 183,-0.5 -4,-0.2 2,-0.4 -0.137 48.2-178.8 -49.7 130.9 5.1 42.3 55.8 23 69 A E E -B 17 0A 0 -6,-2.3 -6,-2.7 181,-0.2 2,-0.4 -0.980 15.7-145.4-129.3 142.9 5.8 40.2 52.7 24 70 A N E +B 16 0A 0 179,-2.0 2,-0.2 -2,-0.4 -8,-0.2 -0.936 22.3 170.4-112.7 135.1 5.5 36.4 52.4 25 71 A S E -B 15 0A 0 -10,-1.9 -10,-3.1 -2,-0.4 2,-0.3 -0.669 23.4-117.7-129.1 178.8 7.8 34.3 50.3 26 72 A M E -BC 14 37A 0 11,-2.6 11,-3.1 -12,-0.2 2,-0.4 -0.901 12.4-162.6-126.6 155.1 8.4 30.5 49.9 27 73 A V E -BC 13 36A 0 -14,-2.4 -14,-2.9 -2,-0.3 2,-0.5 -0.998 5.6-162.2-132.7 137.2 11.2 28.0 50.4 28 74 A Y E -BC 12 35A 19 7,-2.8 7,-2.4 -2,-0.4 2,-1.0 -0.979 9.1-151.6-119.7 120.6 11.3 24.5 48.9 29 75 A F E + C 0 34A 30 -18,-2.3 5,-0.2 -2,-0.5 2,-0.1 -0.780 29.0 177.7 -93.6 99.0 13.7 22.0 50.4 30 76 A G - 0 0 10 3,-2.0 29,-0.1 -2,-1.0 105,-0.0 -0.326 43.2 -95.9 -98.7-177.6 14.6 19.6 47.6 31 77 A A S S+ 0 0 62 1,-0.2 3,-0.1 -2,-0.1 -1,-0.0 0.856 122.2 29.9 -67.2 -40.5 16.9 16.6 47.1 32 78 A K S S- 0 0 164 1,-0.3 2,-0.3 27,-0.1 -1,-0.2 0.597 130.1 -55.5 -93.5 -17.2 19.9 18.6 45.8 33 79 A G - 0 0 0 26,-0.2 -3,-2.0 28,-0.0 2,-0.4 -0.990 66.9 -48.0 160.7-172.6 19.3 21.8 47.6 34 80 A V E -Cd 29 61A 0 26,-2.8 28,-2.2 -2,-0.3 29,-1.2 -0.761 29.7-160.4-104.2 136.0 17.0 24.7 48.4 35 81 A T E -Cd 28 63A 0 -7,-2.4 -7,-2.8 -2,-0.4 2,-0.4 -0.969 10.1-158.2-112.5 127.7 14.9 26.9 46.1 36 82 A V E -Cd 27 64A 0 27,-2.6 29,-2.6 -2,-0.5 2,-0.6 -0.881 2.7-156.3-104.6 135.4 13.7 30.3 47.5 37 83 A V E S+Cd 26 65A 0 -11,-3.1 -11,-2.6 -2,-0.4 29,-0.1 -0.931 74.8 19.8-117.1 105.5 10.7 31.9 45.9 38 84 A G S S- 0 0 0 27,-2.4 -1,-0.2 -2,-0.6 28,-0.2 0.443 73.7-132.4 98.4 118.1 10.9 35.7 46.5 39 85 A A - 0 0 0 34,-2.4 34,-0.2 1,-0.2 35,-0.2 0.565 44.7-125.3 -76.6 -10.3 14.3 37.2 47.4 40 86 A T - 0 0 0 32,-0.6 36,-1.7 1,-0.1 35,-0.3 -0.025 35.9 -63.8 75.3 172.4 12.9 39.2 50.4 41 87 A W S S- 0 0 16 34,-0.2 -1,-0.1 33,-0.1 33,-0.1 0.807 104.4 -1.9 -63.7 -44.3 13.2 43.0 50.9 42 88 A T S > S- 0 0 4 -3,-0.1 4,-2.4 30,-0.1 34,-0.2 -0.935 73.8 -96.4-142.7 170.0 16.9 43.6 51.4 43 89 A P H > S+ 0 0 35 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.890 125.0 53.4 -58.2 -33.2 20.3 41.8 51.5 44 90 A D H > S+ 0 0 84 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.910 108.5 46.6 -67.1 -45.4 19.9 41.9 55.3 45 91 A T H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.886 110.9 53.9 -65.2 -34.1 16.5 40.2 55.3 46 92 A A H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.927 107.6 50.2 -61.9 -43.6 17.9 37.6 52.8 47 93 A R H X S+ 0 0 118 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.913 108.9 52.5 -62.3 -40.2 20.7 36.9 55.3 48 94 A E H X S+ 0 0 46 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.906 109.9 48.1 -61.5 -40.4 18.1 36.5 58.0 49 95 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.930 109.2 53.6 -64.4 -41.3 16.2 34.0 55.8 50 96 A H H X S+ 0 0 20 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.901 104.2 55.8 -62.2 -39.1 19.4 32.1 55.1 51 97 A K H X S+ 0 0 89 -4,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.908 109.3 46.4 -57.4 -42.6 20.0 31.8 58.9 52 98 A L H >X S+ 0 0 48 -4,-1.5 3,-0.5 1,-0.2 4,-0.5 0.905 110.0 54.0 -68.1 -39.9 16.6 30.1 59.3 53 99 A I H >X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 3,-1.8 0.922 103.7 55.7 -58.2 -43.6 17.3 27.9 56.3 54 100 A K H 3< S+ 0 0 143 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.745 101.3 57.9 -66.3 -21.4 20.6 26.7 57.9 55 102 A R H << S+ 0 0 220 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.660 115.9 36.0 -77.9 -14.4 18.8 25.6 61.0 56 103 A V H << S+ 0 0 73 -3,-1.8 2,-0.3 -4,-0.5 -2,-0.2 0.736 126.6 13.6-104.9 -36.4 16.6 23.3 58.8 57 104 A S < - 0 0 24 -4,-2.5 -1,-0.3 2,-0.1 -23,-0.0 -0.999 42.5-154.3-149.3 143.0 19.1 22.0 56.1 58 105 A R + 0 0 229 -2,-0.3 -4,-0.1 -3,-0.1 -1,-0.1 0.428 66.9 112.4 -91.1 -2.8 22.7 21.8 55.3 59 106 A K S S- 0 0 75 1,-0.1 -26,-0.2 -29,-0.1 -2,-0.1 -0.356 76.4 -94.6 -73.9 153.2 22.0 21.6 51.6 60 108 A P - 0 0 75 0, 0.0 -26,-2.8 0, 0.0 2,-0.9 -0.301 28.0-115.3 -67.9 149.8 23.0 24.5 49.3 61 109 A V E -d 34 0A 13 -28,-0.2 -26,-0.2 1,-0.2 3,-0.1 -0.759 37.9-177.0 -77.6 108.5 20.7 27.4 48.4 62 110 A L E - 0 0 54 -28,-2.2 24,-2.4 -2,-0.9 2,-0.3 0.876 53.0 -10.8 -79.3 -44.0 20.6 26.6 44.6 63 111 A E E -de 35 86A 13 -29,-1.2 -27,-2.6 22,-0.3 2,-0.4 -0.989 47.5-147.4-162.8 153.3 18.4 29.5 43.3 64 112 A V E -de 36 87A 0 22,-2.2 24,-3.2 -2,-0.3 2,-0.5 -1.000 20.9-141.2-129.1 128.5 16.2 32.3 44.2 65 113 A I E -de 37 88A 0 -29,-2.6 -27,-2.4 -2,-0.4 2,-0.9 -0.810 1.5-150.6 -97.5 127.7 13.2 33.4 42.0 66 114 A N - 0 0 0 22,-2.9 24,-0.4 -2,-0.5 8,-0.1 -0.862 10.1-168.7 -89.0 105.5 12.3 37.0 41.5 67 115 A T S S- 0 0 2 -2,-0.9 85,-2.1 6,-0.2 2,-0.3 0.644 74.1 -2.0 -77.0 -13.6 8.6 36.7 40.9 68 116 A N S S- 0 0 2 83,-0.2 -1,-0.0 2,-0.2 25,-0.0 -0.919 80.5-101.1-155.5-179.2 8.6 40.4 39.8 69 117 A Y S S+ 0 0 6 -2,-0.3 35,-0.1 -3,-0.1 5,-0.1 0.360 80.4 115.0 -86.9 2.8 11.1 43.2 39.5 70 118 A H S >> S- 0 0 6 1,-0.1 4,-1.6 34,-0.0 3,-1.4 -0.276 78.3-109.1 -79.4 162.1 10.0 45.0 42.7 71 119 A T H 3> S+ 0 0 3 1,-0.3 4,-1.9 2,-0.2 5,-0.2 0.794 114.8 56.7 -59.9 -33.0 12.0 45.5 45.9 72 120 A D H 34 S+ 0 0 11 1,-0.2 -32,-0.6 2,-0.2 -1,-0.3 0.678 117.9 34.2 -75.4 -14.5 10.0 43.1 48.0 73 121 A R H <4 S+ 0 0 0 -3,-1.4 -34,-2.4 -34,-0.2 -6,-0.2 0.544 133.5 24.5-111.4 -13.4 10.7 40.3 45.5 74 122 A A H >< S+ 0 0 3 -4,-1.6 3,-2.0 -36,-0.2 4,-0.2 0.426 87.8 98.5-130.8 -5.6 14.2 41.2 44.4 75 123 A G T >< S+ 0 0 4 -4,-1.9 3,-0.5 -5,-0.3 -34,-0.2 0.792 82.2 56.8 -60.8 -29.3 15.8 43.3 47.2 76 124 A G T >> S+ 0 0 0 -36,-1.7 4,-1.7 -34,-0.2 3,-1.2 0.543 75.9 106.2 -76.4 -4.6 17.7 40.4 48.6 77 125 A N H <> S+ 0 0 2 -3,-2.0 4,-2.9 1,-0.3 5,-0.3 0.789 70.5 58.1 -48.9 -43.2 19.5 39.6 45.3 78 126 A A H <> S+ 0 0 44 -3,-0.5 4,-1.8 1,-0.2 -1,-0.3 0.893 109.4 45.9 -57.9 -41.1 22.9 41.0 46.3 79 127 A Y H <> S+ 0 0 41 -3,-1.2 4,-1.3 2,-0.2 -1,-0.2 0.930 111.7 50.4 -66.7 -46.8 23.1 38.5 49.3 80 128 A W H ><>S+ 0 0 0 -4,-1.7 5,-2.2 1,-0.2 3,-0.6 0.934 111.9 47.6 -60.1 -44.6 21.9 35.5 47.2 81 129 A K H ><5S+ 0 0 75 -4,-2.9 3,-2.0 1,-0.2 -1,-0.2 0.916 106.0 60.3 -59.1 -40.5 24.5 36.2 44.5 82 130 A S H 3<5S+ 0 0 88 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.755 106.0 46.2 -63.8 -26.6 27.1 36.6 47.2 83 131 A I T <<5S- 0 0 60 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.305 122.6-104.4 -95.5 6.5 26.6 33.0 48.4 84 133 A G T < 5S+ 0 0 66 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.621 71.3 144.8 83.9 11.6 26.6 31.6 44.9 85 134 A A < - 0 0 2 -5,-2.2 -1,-0.3 -6,-0.2 -22,-0.3 -0.658 52.6-115.7 -76.8 141.4 22.8 31.1 44.5 86 135 A K E -e 63 0A 111 -24,-2.4 -22,-2.2 -2,-0.3 2,-0.6 -0.456 19.3-140.7 -68.3 145.6 21.4 31.7 41.1 87 136 A V E -e 64 0A 0 -24,-0.2 38,-2.2 35,-0.1 37,-1.6 -0.976 26.5-164.7-113.4 119.0 18.9 34.5 40.8 88 137 A V E +ef 65 125A 1 -24,-3.2 -22,-2.9 -2,-0.6 2,-0.3 -0.867 20.9 137.3-115.1 136.7 16.2 33.5 38.4 89 138 A S E - f 0 126A 0 36,-2.0 38,-2.4 -2,-0.4 2,-0.1 -0.958 50.8 -85.1-156.0 174.9 13.4 35.4 36.6 90 139 A T E > - f 0 127A 13 -24,-0.4 4,-2.3 -2,-0.3 38,-0.2 -0.458 43.7-111.6 -74.1 162.5 11.6 35.7 33.3 91 140 A R H > S+ 0 0 103 36,-2.2 4,-3.0 2,-0.2 5,-0.2 0.912 118.9 55.5 -61.8 -42.5 13.2 37.9 30.6 92 141 A Q H > S+ 0 0 66 35,-0.3 4,-2.5 2,-0.2 5,-0.2 0.930 108.3 47.6 -56.5 -47.0 10.4 40.4 31.0 93 142 A T H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.929 113.3 48.1 -60.9 -43.3 11.1 40.7 34.8 94 143 A R H X S+ 0 0 73 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.916 112.1 49.0 -64.6 -44.4 14.8 41.1 34.1 95 144 A D H X S+ 0 0 78 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.899 113.0 46.8 -62.7 -44.2 14.2 43.8 31.4 96 145 A L H X S+ 0 0 39 -4,-2.5 4,-2.8 -5,-0.2 -1,-0.2 0.878 110.5 53.5 -66.2 -36.4 11.9 45.7 33.6 97 146 A M H X S+ 0 0 1 -4,-2.4 4,-2.1 -5,-0.2 5,-0.2 0.944 108.0 50.6 -62.5 -44.7 14.3 45.5 36.5 98 147 A K H < S+ 0 0 103 -4,-2.4 4,-0.2 1,-0.2 -2,-0.2 0.927 120.2 34.4 -57.8 -46.8 17.1 46.9 34.4 99 148 A S H < S+ 0 0 80 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.846 130.7 28.3 -79.5 -31.6 15.0 49.9 33.2 100 149 A D H X S+ 0 0 41 -4,-2.8 4,-2.4 -5,-0.2 5,-0.2 0.367 82.3 102.1-120.2 1.5 13.0 50.6 36.3 101 150 A W H X S+ 0 0 15 -4,-2.1 4,-2.8 1,-0.2 5,-0.3 0.924 86.1 50.8 -55.6 -47.2 14.9 49.5 39.4 102 151 A A H > S+ 0 0 81 -4,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.920 111.3 49.6 -56.9 -42.8 16.0 53.0 40.4 103 152 A E H > S+ 0 0 110 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.901 112.1 46.6 -63.3 -42.2 12.3 54.1 40.1 104 153 A I H X S+ 0 0 3 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.897 110.9 51.8 -72.1 -35.0 11.0 51.3 42.3 105 154 A V H X S+ 0 0 2 -4,-2.8 4,-2.5 -5,-0.2 -2,-0.2 0.939 111.7 48.3 -63.0 -43.6 13.7 51.8 44.9 106 155 A A H X S+ 0 0 63 -4,-2.4 4,-1.6 -5,-0.3 -2,-0.2 0.922 112.1 48.3 -61.4 -42.6 12.7 55.5 44.9 107 156 A F H X S+ 0 0 77 -4,-2.3 4,-1.3 2,-0.2 -1,-0.2 0.906 111.3 50.9 -64.8 -40.0 9.0 54.6 45.2 108 157 A T H X S+ 0 0 13 -4,-2.5 4,-2.3 1,-0.2 3,-0.3 0.931 109.7 49.8 -63.3 -44.2 9.8 52.2 48.0 109 158 A R H < S+ 0 0 100 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.727 100.2 64.3 -71.5 -22.7 11.8 54.8 49.9 110 159 A K H < S+ 0 0 181 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.939 116.4 30.2 -60.5 -45.5 9.0 57.3 49.6 111 160 A G H < S+ 0 0 61 -4,-1.3 -2,-0.2 -3,-0.3 -1,-0.2 0.804 134.7 32.3 -80.1 -30.1 6.9 55.0 51.8 112 161 A L >< + 0 0 22 -4,-2.3 3,-2.5 -5,-0.2 -1,-0.2 -0.767 63.5 177.4-131.0 78.2 9.8 53.6 53.8 113 162 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.812 82.3 61.2 -59.0 -28.0 12.5 56.2 54.2 114 163 A E T 3 S+ 0 0 124 -3,-0.1 -5,-0.1 2,-0.1 -94,-0.0 0.579 80.3 108.8 -68.5 -14.1 14.5 53.8 56.3 115 164 A Y S < S- 0 0 1 -3,-2.5 -73,-0.0 -7,-0.2 -3,-0.0 -0.435 77.6-107.9 -70.4 137.4 14.8 51.4 53.3 116 165 A P - 0 0 47 0, 0.0 2,-1.8 0, 0.0 -1,-0.1 -0.286 18.8-115.7 -69.2 153.0 18.3 51.3 51.8 117 166 A D - 0 0 114 -8,-0.0 -11,-0.0 -11,-0.0 -15,-0.0 -0.591 47.1-162.5 -83.7 80.0 19.2 52.8 48.4 118 167 A L - 0 0 22 -2,-1.8 -13,-0.1 1,-0.1 3,-0.1 -0.456 12.8-126.5 -75.2 130.3 20.0 49.4 46.9 119 168 A P - 0 0 98 0, 0.0 -41,-0.2 0, 0.0 2,-0.1 -0.335 40.8 -87.3 -67.6 153.1 22.1 49.1 43.7 120 169 A L - 0 0 57 -22,-0.1 2,-0.4 -43,-0.0 -22,-0.0 -0.412 43.0-177.9 -59.0 130.5 20.7 47.1 40.9 121 170 A V - 0 0 31 -2,-0.1 -44,-0.1 -47,-0.1 -43,-0.1 -0.935 15.7-154.7-134.0 105.9 21.4 43.3 41.0 122 171 A L - 0 0 35 -2,-0.4 -35,-0.1 1,-0.1 -28,-0.1 -0.511 23.8 -96.7 -82.8 150.3 20.0 41.5 38.0 123 172 A P - 0 0 8 0, 0.0 -35,-0.2 0, 0.0 -1,-0.1 -0.317 25.0-158.6 -54.6 144.4 18.9 37.9 37.7 124 173 A N S S+ 0 0 91 -37,-1.6 2,-0.4 1,-0.2 -36,-0.2 0.407 81.4 56.7-109.3 1.4 21.7 35.7 36.2 125 174 A V E S-f 88 0A 44 -38,-2.2 -36,-2.0 -35,-0.0 2,-0.4 -0.975 72.8-178.8-129.6 114.0 19.3 32.9 35.0 126 175 A V E -f 89 0A 36 -2,-0.4 2,-0.4 -38,-0.2 -36,-0.2 -0.961 11.0-156.1-123.4 128.8 16.6 34.3 32.7 127 176 A H E -f 90 0A 53 -38,-2.4 -36,-2.2 -2,-0.4 -35,-0.3 -0.871 12.7-156.1-109.5 138.2 13.8 32.3 31.1 128 177 A D S S+ 0 0 127 -2,-0.4 2,-0.2 -38,-0.2 -1,-0.1 0.646 80.7 9.0 -83.2 -15.9 11.9 33.2 27.9 129 178 A G S S- 0 0 40 1,-0.2 -2,-0.1 -38,-0.0 -38,-0.1 -0.539 108.7 -40.4-136.2-157.0 8.9 31.2 28.9 130 179 A D - 0 0 107 -2,-0.2 2,-0.3 12,-0.1 -1,-0.2 -0.398 63.6-170.6 -69.0 156.2 7.4 29.3 31.7 131 180 A F E -G 140 0B 15 9,-1.8 9,-3.0 -4,-0.1 2,-0.3 -0.988 16.1-145.7-152.2 158.6 9.9 27.2 33.7 132 181 A T E -G 139 0B 67 -2,-0.3 2,-0.3 7,-0.2 7,-0.2 -0.880 9.0-172.6-127.6 158.9 10.3 24.6 36.3 133 182 A L E >> +G 138 0B 27 5,-2.6 5,-1.9 -2,-0.3 4,-0.6 -0.873 61.5 41.9-134.4 171.1 12.8 23.7 39.0 134 183 A Q T >45S- 0 0 21 -2,-0.3 3,-1.6 1,-0.2 -1,-0.1 0.922 132.3 -51.1 55.6 50.9 13.2 20.8 41.5 135 184 A E T 345S- 0 0 149 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.0 0.871 110.7 -50.5 55.9 39.3 12.5 18.0 39.0 136 185 A G T 345S+ 0 0 13 -3,-0.2 -1,-0.3 2,-0.2 -2,-0.2 0.491 115.5 111.6 81.5 7.3 9.3 19.7 38.0 137 186 A K T <<5S+ 0 0 69 -3,-1.6 2,-0.4 -4,-0.6 21,-0.3 0.531 72.8 53.0 -94.4 -5.2 8.0 20.2 41.5 138 187 A V E > - I 0 161B 0 5,-2.8 5,-1.6 -2,-0.4 4,-1.3 -0.895 10.9-170.8-116.4 96.0 3.8 23.2 43.7 157 209 A P T 45S+ 0 0 38 0, 0.0 -1,-0.1 0, 0.0 -20,-0.1 0.831 79.1 55.0 -64.1 -36.5 1.9 20.3 42.3 158 210 A D T 45S+ 0 0 90 -21,-0.3 -148,-0.1 1,-0.2 -21,-0.0 0.893 121.0 31.2 -63.5 -38.3 2.7 17.7 44.9 159 211 A E T 45S- 0 0 18 -3,-0.4 -1,-0.2 2,-0.1 39,-0.2 0.464 102.8-128.0 -98.2 -7.0 1.4 19.9 47.7 160 215 A Q T <5 + 0 0 56 -4,-1.3 38,-2.7 1,-0.2 39,-2.1 0.915 57.1 148.5 53.8 48.2 -1.3 21.7 45.7 161 216 A V E < -Ij 156 199B 0 -5,-1.6 -5,-2.8 37,-0.2 2,-0.5 -0.946 31.5-162.4-112.2 133.4 0.1 25.1 46.8 162 217 A L E -Ij 155 200B 0 37,-2.5 39,-2.6 -2,-0.4 2,-0.4 -0.967 3.5-170.4-116.4 130.2 -0.1 28.2 44.7 163 218 A Y E +Ij 154 201B 0 -9,-3.0 -9,-2.9 -2,-0.5 39,-0.1 -0.959 11.2 174.7-114.3 135.4 2.1 31.3 45.3 164 219 A G > - 0 0 2 37,-1.0 3,-2.5 -2,-0.4 38,-0.1 0.187 28.0-146.2-120.6 13.1 1.4 34.5 43.4 165 220 A G G > S- 0 0 0 1,-0.3 38,-0.9 36,-0.2 3,-0.9 -0.269 80.1 -6.8 54.9-132.0 3.9 36.8 45.1 166 221 A C G 3 S+ 0 0 2 1,-0.2 -1,-0.3 37,-0.1 8,-0.1 0.567 124.3 78.2 -69.3 -7.1 2.3 40.3 45.2 167 222 A I G < S+ 0 0 5 -3,-2.5 2,-0.4 -15,-0.2 -1,-0.2 0.848 91.2 48.6 -73.4 -37.9 -0.7 39.2 43.0 168 223 A L S < S+ 0 0 0 -3,-0.9 35,-2.6 33,-0.2 36,-0.5 -0.925 71.2 118.8-116.2 132.2 -2.7 37.5 45.8 169 224 A K - 0 0 6 -2,-0.4 36,-0.1 44,-0.3 48,-0.1 -0.943 63.7-100.2-176.0 176.9 -3.4 39.0 49.2 170 225 A E S S+ 0 0 59 -2,-0.3 2,-0.3 34,-0.3 35,-0.1 0.794 97.0 46.3 -92.8 -36.8 -6.2 40.2 51.5 171 226 A K S S- 0 0 146 1,-0.1 33,-0.0 49,-0.0 46,-0.0 -0.805 90.2-107.5-108.2 157.1 -6.3 43.9 51.0 172 231 A L + 0 0 53 -2,-0.3 -1,-0.1 1,-0.1 52,-0.0 0.875 59.1 169.6 -48.0 -46.3 -6.2 45.9 47.7 173 232 A G + 0 0 54 2,-0.0 2,-0.5 -3,-0.0 -1,-0.1 -0.299 45.1 6.5 69.4-149.8 -2.6 47.0 48.4 174 233 A N + 0 0 49 1,-0.2 3,-0.1 -8,-0.1 -1,-0.0 -0.571 53.4 163.4 -78.2 118.7 -0.4 48.8 45.9 175 234 A L > + 0 0 38 -2,-0.5 3,-1.3 1,-0.1 -1,-0.2 0.380 48.9 101.9-107.9 2.0 -2.2 49.7 42.7 176 235 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.1 3,-0.1 -28,-0.1 0.750 95.8 27.4 -62.9 -25.9 0.5 52.2 41.5 177 236 A F T 3 S+ 0 0 34 -30,-0.3 -1,-0.3 -3,-0.1 -31,-0.1 0.307 101.6 119.0-112.5 5.3 2.0 49.8 39.0 178 237 A A < - 0 0 18 -3,-1.3 2,-0.9 -30,-0.1 -31,-0.2 -0.358 62.5-140.1 -83.3 151.4 -1.2 47.7 38.4 179 238 A D > - 0 0 76 -33,-2.4 4,-2.1 1,-0.2 -31,-0.1 -0.896 26.9-172.2-101.9 92.3 -3.2 47.0 35.3 180 239 A V T 4 S+ 0 0 5 -2,-0.9 -1,-0.2 1,-0.2 47,-0.1 0.908 78.7 44.3 -63.0 -43.3 -6.5 47.3 37.1 181 240 A K T > S+ 0 0 122 45,-0.3 4,-0.6 1,-0.2 -1,-0.2 0.866 117.1 45.8 -69.9 -36.1 -8.7 46.2 34.1 182 241 A A H > S+ 0 0 9 1,-0.2 4,-2.5 2,-0.1 3,-0.3 0.789 93.6 81.9 -75.0 -25.6 -6.4 43.3 33.2 183 242 A Y H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.3 -1,-0.2 0.899 95.4 40.8 -49.6 -53.8 -6.0 42.1 36.8 184 243 A P H > S+ 0 0 15 0, 0.0 4,-2.3 0, 0.0 -1,-0.3 0.837 111.8 57.7 -68.0 -27.6 -9.2 40.1 37.0 185 244 A Q H X S+ 0 0 109 -4,-0.6 4,-2.3 -3,-0.3 -2,-0.2 0.893 107.5 47.7 -65.8 -37.9 -8.6 38.8 33.5 186 245 A T H X S+ 0 0 0 -4,-2.5 4,-2.4 -41,-0.3 -1,-0.2 0.927 110.7 51.0 -65.0 -43.8 -5.3 37.4 34.7 187 246 A L H X S+ 0 0 0 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.874 111.3 48.4 -63.2 -34.8 -7.0 35.8 37.7 188 247 A E H X S+ 0 0 87 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.882 108.5 52.7 -71.8 -36.7 -9.6 34.3 35.4 189 248 A R H X S+ 0 0 115 -4,-2.3 4,-0.6 2,-0.2 -2,-0.2 0.918 111.1 49.8 -60.5 -41.6 -6.9 32.9 33.1 190 249 A L H >< S+ 0 0 3 -4,-2.4 3,-1.5 1,-0.2 5,-0.4 0.965 111.0 47.0 -59.4 -52.0 -5.3 31.4 36.2 191 250 A K H >< S+ 0 0 60 -4,-2.4 3,-1.9 1,-0.3 -1,-0.2 0.865 103.8 62.8 -62.2 -34.0 -8.5 29.8 37.4 192 251 A A H 3< S+ 0 0 74 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.706 88.1 70.7 -67.5 -16.8 -9.2 28.4 33.9 193 252 A M T << S- 0 0 84 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.695 94.2-146.0 -69.0 -18.2 -6.0 26.3 34.2 194 253 A K < - 0 0 183 -3,-1.9 -2,-0.1 -4,-0.3 -3,-0.1 0.862 26.6-179.9 53.4 42.7 -7.9 24.2 36.7 195 254 A L - 0 0 41 -5,-0.4 2,-0.5 1,-0.1 -1,-0.2 -0.520 37.8-108.3 -68.4 136.3 -4.8 23.6 38.8 196 255 A P + 0 0 70 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.577 49.8 179.3 -65.2 116.0 -5.5 21.4 41.9 197 256 A I + 0 0 35 -2,-0.5 -36,-0.2 1,-0.1 3,-0.1 -0.986 29.3 158.4-130.4 119.5 -5.2 23.9 44.7 198 257 A K S S+ 0 0 134 -38,-2.7 2,-0.4 -2,-0.5 -37,-0.2 0.668 76.3 31.5 -96.4 -34.3 -5.6 23.3 48.4 199 258 A T E -j 161 0B 32 -39,-2.1 -37,-2.5 11,-0.2 2,-0.5 -0.993 57.2-166.0-135.8 129.7 -3.6 26.3 49.6 200 259 A V E -jK 162 209B 0 9,-2.1 9,-1.7 -2,-0.4 2,-0.7 -0.979 15.9-149.1-109.2 129.3 -2.9 29.8 48.3 201 260 A I E -jK 163 208B 0 -39,-2.6 -37,-1.0 -2,-0.5 -36,-0.2 -0.895 14.4-143.1 -97.6 112.7 -0.1 31.7 49.9 202 261 A G - 0 0 0 5,-2.2 -33,-0.3 -2,-0.7 -36,-0.1 -0.507 6.0-140.0 -73.0 145.0 -0.8 35.4 49.8 203 262 A G S S+ 0 0 0 -35,-2.6 -179,-2.0 -38,-0.9 2,-0.3 0.564 85.8 23.1 -84.0 -11.9 2.3 37.6 49.3 204 263 A H S S+ 0 0 26 -36,-0.5 -34,-0.3 -181,-0.2 -181,-0.2 -0.878 111.4 25.2-142.7 171.2 1.2 40.2 51.8 205 264 A D S S- 0 0 41 -183,-0.5 -184,-0.0 -2,-0.3 0, 0.0 -0.233 121.1 -13.9 60.3-161.0 -1.2 40.1 54.8 206 265 A S - 0 0 73 1,-0.1 -4,-0.3 2,-0.1 -2,-0.2 -0.604 69.3-148.6 -73.9 130.6 -1.6 36.7 56.5 207 266 A P + 0 0 3 0, 0.0 -5,-2.2 0, 0.0 2,-0.6 0.842 65.9 86.6 -71.6 -37.9 -0.2 34.1 54.1 208 267 A L E +K 201 0B 104 -7,-0.2 2,-0.3 -9,-0.1 -7,-0.2 -0.553 54.0 134.1 -83.1 113.0 -2.3 30.9 54.7 209 289 A H E -K 200 0B 47 -9,-1.7 -9,-2.1 -2,-0.6 -11,-0.0 -0.896 46.6-116.3-140.7 169.1 -5.5 30.7 52.6 210 290 A G > - 0 0 13 -2,-0.3 3,-1.9 -11,-0.3 4,-0.2 -0.330 54.7 -76.3 -92.8-171.8 -7.5 28.4 50.5 211 291 A P T >> S+ 0 0 52 0, 0.0 3,-1.8 0, 0.0 4,-0.6 0.746 120.0 77.5 -59.3 -24.4 -8.2 28.7 46.8 212 292 A E H 3> S+ 0 0 102 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.638 71.0 80.2 -65.7 -14.0 -10.9 31.4 47.5 213 293 A L H <> S+ 0 0 4 -3,-1.9 4,-2.4 1,-0.2 -44,-0.3 0.853 89.9 57.1 -57.9 -32.6 -8.2 34.0 48.1 214 294 A I H <> S+ 0 0 6 -3,-1.8 4,-2.4 -4,-0.2 -1,-0.2 0.953 110.3 41.8 -60.7 -50.4 -8.1 34.3 44.3 215 295 A D H X S+ 0 0 76 -4,-0.6 4,-2.2 2,-0.2 -2,-0.2 0.861 112.0 56.4 -65.0 -36.5 -11.9 35.1 44.2 216 296 A H H X S+ 0 0 81 -4,-2.7 4,-1.8 2,-0.2 -2,-0.2 0.949 112.0 40.1 -59.6 -51.7 -11.6 37.4 47.2 217 297 A Y H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 5,-0.3 0.909 111.2 58.9 -68.1 -37.7 -8.9 39.6 45.5 218 298 A E H X S+ 0 0 12 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.919 106.6 47.4 -55.9 -44.3 -10.7 39.4 42.2 219 299 A A H X S+ 0 0 63 -4,-2.2 4,-0.7 1,-0.2 -1,-0.2 0.917 111.8 50.7 -65.8 -40.4 -13.8 40.9 43.7 220 300 A L H >< S+ 0 0 64 -4,-1.8 3,-1.0 1,-0.2 4,-0.4 0.933 111.3 46.6 -61.7 -46.8 -11.8 43.7 45.4 221 301 A I H >< S+ 0 0 0 -4,-2.7 3,-0.8 1,-0.2 -1,-0.2 0.831 104.7 61.0 -71.5 -27.1 -10.0 44.7 42.2 222 302 A K H 3< S+ 0 0 122 -4,-1.9 -1,-0.2 -5,-0.3 -2,-0.2 0.681 109.3 43.7 -71.0 -17.0 -13.2 44.7 40.2 223 303 A A T << S+ 0 0 87 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.446 95.6 107.8 -99.1 -3.5 -14.5 47.5 42.5 224 304 A A S X S- 0 0 7 -3,-0.8 3,-1.7 -4,-0.4 -3,-0.0 -0.212 84.5 -78.9 -75.7 161.6 -11.2 49.5 42.6 225 305 A P T 3 S+ 0 0 96 0, 0.0 -1,-0.1 0, 0.0 -45,-0.1 -0.369 119.8 22.7 -56.8 140.2 -10.5 52.8 40.9 226 306 A Q T 3 0 0 139 -3,-0.1 -45,-0.3 -46,-0.1 -2,-0.1 0.495 360.0 360.0 76.5 8.6 -9.8 52.4 37.2 227 307 A S < 0 0 82 -3,-1.7 -3,-0.1 -47,-0.1 -1,-0.0 0.655 360.0 360.0 -75.7 360.0 -11.7 49.0 37.1