==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-AUG-96 1DJC . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.C.H.CHEN,O.HERZBERG . 257 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11468.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 191 74.3 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 . 39 15.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 12 4.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 78 30.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 3.1 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 1 0 1 3 2 1 0 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 . 0 1 0 2 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 31 A K 0 0 153 0, 0.0 5,-0.1 0, 0.0 251,-0.0 0.000 360.0 360.0 360.0 -6.2 29.3 -12.5 -21.7 2 32 A E > - 0 0 115 1,-0.2 4,-0.6 3,-0.1 5,-0.1 -0.319 360.0-140.7 -57.4 133.5 29.9 -15.8 -19.9 3 33 A L H >> S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 3,-1.5 0.928 100.7 63.7 -64.2 -35.4 26.6 -16.3 -18.0 4 34 A N H 3> S+ 0 0 82 1,-0.3 4,-1.3 2,-0.2 -1,-0.2 0.890 103.9 44.7 -54.3 -47.6 28.7 -17.6 -15.2 5 35 A D H 3> S+ 0 0 96 2,-0.2 4,-1.8 1,-0.2 -1,-0.3 0.603 107.5 58.2 -82.2 3.6 30.4 -14.3 -14.8 6 36 A L H S+ 0 0 35 -4,-2.4 5,-1.2 1,-0.2 4,-1.0 0.828 114.7 46.1 -63.8 -31.4 26.0 -14.6 -12.0 8 38 A K H <5S+ 0 0 166 -4,-1.3 -2,-0.2 -5,-0.2 -1,-0.2 0.926 110.6 49.4 -76.7 -49.7 29.2 -13.5 -10.3 9 39 A K H <5S+ 0 0 132 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.860 126.9 28.6 -57.6 -37.8 28.9 -9.8 -11.2 10 40 A Y H <5S- 0 0 27 -4,-2.1 -1,-0.2 2,-0.1 -2,-0.2 0.515 97.2-132.9-102.5 -12.2 25.4 -9.8 -9.9 11 41 A N T <5 + 0 0 99 -4,-1.0 224,-0.4 1,-0.2 2,-0.3 0.935 68.8 115.4 56.8 50.4 25.6 -12.5 -7.3 12 42 A A < - 0 0 3 -5,-1.2 2,-0.5 -6,-0.2 -1,-0.2 -0.837 68.8-107.1-139.9 174.1 22.4 -14.0 -8.7 13 43 A H E -A 233 0A 54 220,-3.0 220,-1.7 -2,-0.3 2,-0.4 -0.929 27.3-154.3-114.9 132.9 21.3 -17.1 -10.5 14 44 A I E -A 232 0A 0 -2,-0.5 2,-0.5 218,-0.2 218,-0.2 -0.914 9.8-173.3-110.9 133.2 20.5 -17.1 -14.1 15 45 A G E +A 231 0A 0 216,-2.6 216,-3.5 -2,-0.4 2,-0.4 -0.994 19.3 175.5-124.9 114.9 18.1 -19.6 -15.8 16 46 A V E +AB 230 29A 0 13,-2.8 13,-1.8 -2,-0.5 2,-0.3 -0.963 21.2 170.3-129.3 146.6 18.1 -19.3 -19.6 17 47 A Y E +AB 229 28A 2 212,-1.9 212,-3.4 -2,-0.4 2,-0.4 -0.904 10.1 176.0-149.7 119.3 16.5 -21.0 -22.5 18 48 A A E -AB 228 27A 0 9,-2.3 9,-2.1 -2,-0.3 2,-0.4 -0.980 4.7-175.0-126.8 133.7 16.7 -19.5 -26.0 19 49 A L E -AB 227 26A 16 208,-2.3 208,-2.9 -2,-0.4 2,-0.9 -0.979 20.3-145.8-131.6 114.6 15.3 -21.3 -29.1 20 50 A D E > -A 226 0A 8 5,-3.9 4,-2.5 -2,-0.4 5,-0.3 -0.769 13.5-157.4 -76.4 112.8 15.8 -19.8 -32.5 21 51 A T T 4 S+ 0 0 28 204,-2.1 -1,-0.2 -2,-0.9 205,-0.1 0.771 88.1 53.0 -65.5 -20.8 12.5 -21.0 -34.0 22 52 A K T 4 S+ 0 0 143 203,-0.2 -1,-0.1 202,-0.1 204,-0.1 0.976 126.2 19.2 -73.1 -62.1 14.0 -20.7 -37.5 23 53 A S T 4 S- 0 0 83 2,-0.1 -2,-0.2 1,-0.0 3,-0.1 0.733 95.2-129.4 -83.0 -21.1 17.2 -22.8 -37.0 24 54 A G < + 0 0 43 -4,-2.5 2,-0.3 1,-0.3 -3,-0.2 0.653 54.7 154.4 76.0 11.8 16.0 -24.6 -33.9 25 55 A K - 0 0 93 -5,-0.3 -5,-3.9 232,-0.0 2,-0.3 -0.607 26.3-159.1 -73.4 136.9 19.3 -23.6 -32.3 26 56 A E E -B 19 0A 76 -2,-0.3 2,-0.5 -7,-0.3 -7,-0.2 -0.881 16.9-159.4-120.2 149.9 19.0 -23.4 -28.5 27 57 A V E -B 18 0A 25 -9,-2.1 -9,-2.3 -2,-0.3 2,-0.3 -1.000 20.8-176.9-125.4 119.1 21.0 -21.7 -25.8 28 59 A K E +B 17 0A 110 -2,-0.5 2,-0.2 -11,-0.2 -11,-0.2 -0.945 17.0 165.6-119.5 147.3 20.7 -23.2 -22.3 29 60 A F E S-B 16 0A 36 -13,-1.8 -13,-2.8 -2,-0.3 4,-0.1 -0.725 88.1 -20.4-157.4 106.6 22.1 -22.2 -18.9 30 61 A N S > S+ 0 0 66 -2,-0.2 3,-1.6 -15,-0.2 121,-0.1 0.833 90.3 155.4 58.4 32.1 20.6 -23.7 -15.8 31 62 A S T 3 + 0 0 8 1,-0.3 120,-2.2 -16,-0.1 121,-0.5 0.610 65.5 49.1 -68.0 -14.3 17.8 -24.3 -18.2 32 63 A D T 3 S+ 0 0 122 117,-0.1 2,-0.4 118,-0.1 -1,-0.3 0.306 87.7 102.1-107.9 12.3 16.5 -27.3 -16.1 33 64 A K S < S- 0 0 69 -3,-1.6 115,-0.1 -4,-0.1 118,-0.1 -0.765 76.3-112.2 -96.0 138.1 16.5 -25.5 -12.7 34 65 A R + 0 0 57 -2,-0.4 2,-0.3 115,-0.2 115,-0.2 -0.357 36.8 174.9 -72.5 141.7 13.1 -24.3 -11.3 35 66 A F E -E 148 0B 0 113,-2.4 113,-2.2 109,-0.1 2,-0.5 -0.982 39.8-104.9-140.5 150.1 12.3 -20.7 -11.0 36 67 A A E -E 147 0B 1 -2,-0.3 111,-0.2 111,-0.2 169,-0.2 -0.674 29.5-160.1 -73.0 128.1 9.1 -18.9 -10.0 37 68 A Y > + 0 0 1 109,-1.3 3,-1.9 -2,-0.5 4,-0.2 0.676 20.3 176.4 -88.7 -12.7 7.8 -17.6 -13.3 38 69 A A G > - 0 0 0 108,-0.6 3,-1.8 98,-0.3 4,-0.2 -0.132 67.7 -4.8 45.5-138.3 5.5 -14.9 -11.7 39 70 A A G > S+ 0 0 7 1,-0.3 3,-1.8 2,-0.2 4,-0.4 0.625 117.0 82.3 -63.3 -12.7 3.7 -12.7 -14.2 40 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.8 1,-0.3 4,-0.6 0.868 81.7 67.2 -62.3 -26.0 5.5 -14.3 -17.2 41 72 A S H <> S+ 0 0 5 -3,-1.8 4,-2.4 1,-0.3 -1,-0.3 0.707 81.1 76.9 -63.7 -24.3 2.8 -17.1 -16.9 42 73 A K H <> S+ 0 0 1 -3,-1.8 4,-2.8 1,-0.2 -1,-0.3 0.859 88.2 58.2 -55.2 -32.9 0.2 -14.5 -18.0 43 74 A A H <> S+ 0 0 0 -3,-1.8 4,-2.8 -4,-0.4 -1,-0.2 0.932 107.5 47.7 -61.3 -42.3 1.6 -15.0 -21.5 44 75 A I H X S+ 0 0 1 -4,-0.6 4,-2.6 1,-0.2 -2,-0.2 0.935 112.7 46.0 -65.9 -47.7 0.7 -18.6 -21.3 45 76 A N H X S+ 0 0 4 -4,-2.4 4,-2.2 2,-0.2 5,-0.2 0.900 113.0 50.0 -65.8 -40.6 -2.8 -18.1 -19.9 46 77 A S H X S+ 0 0 0 -4,-2.8 4,-2.7 -5,-0.2 5,-0.2 0.971 111.1 49.1 -60.4 -52.4 -3.5 -15.4 -22.5 47 78 A A H X S+ 0 0 0 -4,-2.8 4,-0.9 1,-0.2 -2,-0.2 0.931 111.0 51.3 -50.6 -51.0 -2.3 -17.7 -25.3 48 79 A I H >X S+ 0 0 2 -4,-2.6 4,-0.6 1,-0.2 3,-0.5 0.878 111.1 45.9 -56.9 -43.0 -4.4 -20.6 -24.0 49 80 A L H >X S+ 0 0 1 -4,-2.2 3,-1.7 1,-0.2 4,-1.1 0.943 108.1 57.1 -65.7 -44.3 -7.6 -18.5 -23.9 50 81 A L H 3< S+ 0 0 4 -4,-2.7 117,-0.4 1,-0.3 -1,-0.2 0.680 100.5 62.1 -60.0 -14.5 -6.8 -17.2 -27.4 51 82 A E H << S+ 0 0 40 -4,-0.9 -1,-0.3 -3,-0.5 -2,-0.2 0.758 111.1 35.4 -81.5 -28.1 -6.8 -20.9 -28.5 52 83 A Q H << S+ 0 0 99 -3,-1.7 -2,-0.2 -4,-0.6 -1,-0.2 0.509 113.2 59.7-105.7 -4.6 -10.4 -21.3 -27.5 53 84 A V S < S- 0 0 23 -4,-1.1 -1,-0.2 33,-0.0 5,-0.1 -0.974 78.2-132.0-130.2 115.8 -11.9 -18.0 -28.4 54 87 A P > - 0 0 57 0, 0.0 3,-1.6 0, 0.0 -3,-0.1 -0.326 28.1-112.9 -61.7 146.3 -11.7 -16.6 -32.0 55 88 A Y G > S+ 0 0 92 1,-0.3 3,-1.4 2,-0.2 4,-0.2 0.819 118.2 54.6 -46.8 -42.1 -10.6 -13.0 -32.3 56 89 A N G > S+ 0 0 115 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.822 106.3 54.4 -67.3 -27.0 -14.0 -11.8 -33.5 57 90 A K G X S+ 0 0 111 -3,-1.6 3,-0.6 1,-0.2 -1,-0.3 0.069 79.9 92.0 -92.5 19.2 -15.5 -13.4 -30.3 58 91 A L G < + 0 0 0 -3,-1.4 29,-3.1 1,-0.2 28,-0.7 0.557 68.9 77.2 -89.7 -10.9 -13.1 -11.5 -27.8 59 92 A N G < + 0 0 107 -3,-0.5 -1,-0.2 27,-0.2 2,-0.2 0.481 68.1 119.6 -73.1 -8.9 -15.7 -8.8 -27.5 60 93 A K < - 0 0 104 -3,-0.6 26,-2.0 25,-0.1 27,-0.2 -0.465 60.8-134.5 -60.8 135.4 -17.7 -11.2 -25.2 61 94 A K E -F 85 0C 126 24,-0.2 2,-0.4 -2,-0.2 24,-0.3 -0.541 17.4-165.6 -96.0 156.1 -18.1 -9.7 -21.8 62 95 A V E -F 84 0C 13 22,-2.4 22,-2.4 -2,-0.2 2,-0.4 -0.981 26.4-114.1-141.1 137.7 -17.6 -11.3 -18.5 63 96 A H E -F 83 0C 97 -2,-0.4 2,-0.5 20,-0.2 20,-0.2 -0.640 23.6-157.8 -82.2 134.9 -18.9 -9.8 -15.2 64 97 A I E +F 82 0C 0 18,-2.8 17,-3.1 15,-0.4 18,-0.7 -0.937 16.7 172.3-111.4 125.9 -16.4 -8.7 -12.6 65 98 A N >> - 0 0 65 -2,-0.5 3,-1.4 15,-0.3 4,-0.7 -0.761 49.0 -86.6-122.2 179.4 -17.4 -8.5 -9.0 66 99 A K G >4 S+ 0 0 152 1,-0.3 3,-0.9 -2,-0.2 14,-0.1 0.820 121.9 61.0 -53.7 -38.5 -15.6 -7.8 -5.7 67 100 A D G 34 S+ 0 0 143 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.853 99.6 57.0 -59.9 -32.2 -14.7 -11.4 -5.2 68 101 A D G <4 S+ 0 0 40 -3,-1.4 -1,-0.2 2,-0.0 -2,-0.2 0.741 85.3 104.7 -68.3 -27.2 -12.7 -11.3 -8.5 69 102 A I << + 0 0 52 -3,-0.9 2,-0.3 -4,-0.7 8,-0.0 -0.353 43.5 169.2 -68.6 124.1 -10.5 -8.4 -7.3 70 103 A V - 0 0 37 -2,-0.1 30,-0.3 1,-0.1 29,-0.1 -0.856 42.9 -71.0-126.1 165.2 -6.9 -9.1 -6.3 71 104 A A S S+ 0 0 47 -2,-0.3 28,-0.2 1,-0.2 -1,-0.1 -0.198 107.5 25.5 -58.7 152.1 -4.1 -6.8 -5.5 72 105 A Y S S+ 0 0 172 1,-0.1 27,-2.3 27,-0.1 -1,-0.2 0.990 71.0 139.8 54.8 73.2 -2.2 -4.9 -8.3 73 106 A S > + 0 0 2 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.613 20.4 173.9-138.8 72.0 -5.0 -4.7 -10.9 74 107 A P T 4 S+ 0 0 59 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.772 82.9 30.7 -55.7 -25.2 -4.5 -1.2 -12.2 75 108 A I T >4 S+ 0 0 36 2,-0.1 3,-1.0 -3,-0.1 4,-0.1 0.886 120.3 46.1 -96.6 -56.0 -7.2 -1.9 -14.8 76 109 A L G >4 S+ 0 0 0 1,-0.2 3,-2.2 2,-0.2 4,-0.2 0.654 91.1 85.5 -65.1 -15.7 -9.5 -4.3 -13.4 77 110 A E G >< S+ 0 0 125 -4,-2.2 3,-0.8 1,-0.3 -1,-0.2 0.889 93.2 46.0 -49.8 -49.6 -9.8 -2.4 -10.0 78 111 A K G < S+ 0 0 142 -3,-1.0 -1,-0.3 1,-0.2 -2,-0.2 0.376 94.0 79.7 -80.0 6.5 -12.5 -0.2 -11.4 79 112 A Y G X + 0 0 54 -3,-2.2 3,-3.0 -4,-0.1 -15,-0.4 0.402 54.7 136.1 -97.2 8.0 -14.5 -3.1 -13.0 80 113 A V T < S+ 0 0 63 -3,-0.8 -15,-0.3 1,-0.3 3,-0.1 -0.344 84.7 4.3 -58.5 121.2 -16.2 -4.2 -9.8 81 114 A G T 3 S+ 0 0 48 -17,-3.1 -1,-0.3 1,-0.3 2,-0.3 0.583 117.5 100.5 75.2 17.7 -19.8 -4.7 -10.7 82 115 A K E < S-F 64 0C 118 -3,-3.0 -18,-2.8 -18,-0.7 -1,-0.3 -0.775 71.8-113.7-127.5 165.2 -19.1 -4.0 -14.4 83 116 A D E -F 63 0C 82 -2,-0.3 2,-0.3 -20,-0.2 -20,-0.2 -0.750 26.5-170.2 -99.6 154.6 -18.6 -6.1 -17.4 84 117 A I E -F 62 0C 3 -22,-2.4 -22,-2.4 -2,-0.3 2,-0.1 -0.972 23.0-115.9-140.1 145.4 -15.3 -6.4 -19.3 85 118 A T E > -F 61 0C 31 -2,-0.3 4,-1.7 -24,-0.3 -24,-0.2 -0.479 22.7-120.8 -78.8 155.6 -14.5 -8.0 -22.7 86 119 A L H > S+ 0 0 1 -26,-2.0 4,-2.2 -28,-0.7 5,-0.2 0.897 117.4 57.4 -59.3 -39.3 -12.2 -11.0 -23.0 87 120 A K H > S+ 0 0 63 -29,-3.1 4,-2.2 1,-0.2 -1,-0.2 0.952 107.4 44.2 -54.7 -53.7 -10.2 -8.7 -25.3 88 121 A A H > S+ 0 0 21 -30,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.760 109.9 57.7 -63.9 -28.7 -9.8 -6.0 -22.6 89 122 A L H X S+ 0 0 0 -4,-1.7 4,-3.4 2,-0.2 -1,-0.2 0.930 109.2 44.7 -64.1 -47.3 -8.9 -8.7 -19.9 90 123 A I H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.905 113.0 49.8 -65.3 -44.8 -6.0 -9.9 -22.1 91 124 A E H X>S+ 0 0 56 -4,-2.2 4,-2.9 -5,-0.2 5,-0.6 0.926 112.7 47.9 -58.9 -46.7 -4.8 -6.4 -22.8 92 125 A A H X5S+ 0 0 2 -4,-2.2 6,-1.9 2,-0.2 4,-1.5 0.951 114.5 46.8 -59.0 -49.1 -5.0 -5.6 -19.0 93 126 A S H X5S+ 0 0 0 -4,-3.4 4,-0.9 4,-0.3 -2,-0.2 0.946 120.8 36.0 -58.0 -49.7 -3.1 -8.8 -18.2 94 127 A M H <5S+ 0 0 1 -4,-2.9 -2,-0.2 2,-0.2 -3,-0.2 0.900 125.8 34.3 -76.0 -38.5 -0.4 -8.3 -20.9 95 128 A T H <5S+ 0 0 40 -4,-2.9 88,-0.3 -5,-0.3 87,-0.2 0.878 134.7 22.6 -85.4 -39.9 0.2 -4.5 -20.8 96 129 A Y H < - 0 0 0 -6,-1.9 4,-2.2 1,-0.1 -25,-0.2 -0.421 16.2-158.5 -68.0 114.9 -3.1 -7.0 -14.2 99 132 A N H > S+ 0 0 12 -27,-2.3 4,-2.0 -2,-0.5 34,-0.3 0.823 90.1 48.6 -63.5 -41.4 -3.6 -9.6 -11.6 100 133 A T H > S+ 0 0 0 -30,-0.3 4,-2.7 2,-0.2 5,-0.2 0.940 110.7 54.3 -65.2 -45.3 -7.4 -9.7 -11.6 101 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.948 109.4 48.1 -49.8 -52.5 -7.4 -9.9 -15.4 102 135 A N H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.914 110.4 49.9 -58.5 -44.7 -5.1 -12.9 -15.3 103 136 A N H X S+ 0 0 16 -4,-2.0 4,-2.8 1,-0.2 -1,-0.2 0.931 110.9 50.7 -59.2 -44.7 -7.2 -14.8 -12.7 104 137 A K H X S+ 0 0 18 -4,-2.7 4,-3.2 2,-0.2 -1,-0.2 0.888 109.0 50.9 -58.6 -40.7 -10.3 -14.1 -14.8 105 138 A I H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.919 110.3 49.0 -64.6 -48.4 -8.6 -15.5 -18.0 106 139 A I H X>S+ 0 0 4 -4,-2.5 5,-3.2 2,-0.2 4,-1.3 0.941 111.8 50.0 -56.5 -44.4 -7.6 -18.6 -16.0 107 140 A K H ><5S+ 0 0 116 -4,-2.8 3,-0.8 1,-0.2 -2,-0.2 0.937 110.7 49.5 -59.5 -49.0 -11.2 -18.8 -14.9 108 141 A E H 3<5S+ 0 0 51 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.884 107.2 54.6 -58.1 -41.8 -12.3 -18.4 -18.5 109 142 A I H 3<5S- 0 0 13 -4,-2.9 -1,-0.3 -5,-0.2 -2,-0.2 0.759 131.3 -94.0 -61.5 -27.8 -9.9 -21.1 -19.6 110 143 A G T <<5 - 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0 0 8 -2,-0.3 4,-2.8 -115,-0.2 5,-0.3 -0.739 32.7-115.4 -98.2 157.8 12.3 -24.4 -15.8 150 183 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 -133,-0.2 0.945 118.2 47.1 -57.2 -43.6 13.6 -21.9 -18.4 151 184 A A H > S+ 0 0 0 -120,-2.2 4,-2.9 2,-0.2 5,-0.2 0.909 115.0 43.4 -60.5 -56.9 13.5 -24.9 -21.0 152 185 A A H > S+ 0 0 9 -121,-0.5 4,-2.1 1,-0.2 -1,-0.2 0.929 118.2 45.3 -57.9 -46.5 10.0 -26.2 -20.1 153 186 A F H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.891 115.1 48.1 -64.9 -40.8 8.6 -22.7 -20.0 154 187 A G H X S+ 0 0 0 -4,-2.7 4,-2.5 -5,-0.3 5,-0.2 0.954 110.1 50.8 -63.0 -49.3 10.4 -21.8 -23.3 155 188 A K H X S+ 0 0 89 -4,-2.9 4,-2.8 1,-0.2 5,-0.2 0.903 111.2 50.6 -57.3 -38.8 9.2 -24.9 -25.1 156 189 A T H X S+ 0 0 2 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.946 108.0 50.2 -67.0 -44.1 5.7 -24.1 -23.9 157 190 A L H X>S+ 0 0 1 -4,-2.2 4,-2.7 2,-0.2 5,-1.1 0.922 114.4 47.6 -55.6 -46.2 5.8 -20.5 -25.2 158 191 A N H <>S+ 0 0 22 -4,-2.5 5,-3.5 3,-0.2 -2,-0.2 0.960 114.5 43.3 -59.5 -55.2 7.1 -21.9 -28.6 159 192 A K H <5S+ 0 0 93 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.814 122.0 40.2 -65.8 -28.1 4.5 -24.6 -28.9 160 193 A L H <>S+ 0 0 0 -4,-2.7 5,-0.6 -5,-0.2 6,-0.3 0.798 135.2 4.5 -90.6 -37.2 1.7 -22.3 -27.8 161 194 A I T ><5S+ 0 0 1 -4,-2.7 3,-1.1 -5,-0.3 5,-0.2 0.791 128.2 40.2-114.1 -61.4 2.5 -19.1 -29.5 162 195 A A T 3 - 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0 0 16 0, 0.0 3,-2.2 0, 0.0 -23,-0.1 -0.270 42.2 -91.2 -58.0 149.9 16.7 -9.8 -34.9 220 253 A K T 3 S+ 0 0 149 1,-0.3 -24,-0.1 -27,-0.0 3,-0.1 -0.511 120.3 24.2 -62.5 137.4 16.6 -7.1 -37.5 221 254 A G T 3 S+ 0 0 85 1,-0.2 2,-0.4 -26,-0.1 -1,-0.3 0.266 105.4 95.7 91.6 -16.6 16.2 -9.0 -40.8 222 255 A Q < - 0 0 56 -3,-2.2 -1,-0.2 1,-0.1 0, 0.0 -0.928 43.9-177.6-112.2 135.1 14.6 -12.1 -39.2 223 256 A S + 0 0 103 -2,-0.4 -1,-0.1 -3,-0.1 -3,-0.0 0.633 68.2 81.7 -96.1 -26.6 10.8 -12.6 -39.1 224 257 A E S S- 0 0 67 1,-0.1 2,-0.2 -5,-0.0 -202,-0.1 -0.650 84.1-128.1 -74.7 134.9 11.0 -15.9 -37.2 225 258 A P - 0 0 8 0, 0.0 -204,-2.1 0, 0.0 2,-0.6 -0.521 1.5-131.5 -92.6 161.2 11.4 -15.2 -33.4 226 259 A I E -AD 20 217A 0 -9,-2.8 -9,-2.4 -206,-0.2 2,-0.6 -0.953 26.4-136.5-100.2 120.8 13.9 -16.5 -31.0 227 260 A V E -AD 19 216A 0 -208,-2.9 -208,-2.3 -2,-0.6 2,-0.5 -0.729 27.4-171.8 -77.7 121.0 12.0 -17.6 -27.9 228 261 A L E -AD 18 215A 0 -13,-2.7 -13,-2.6 -2,-0.6 2,-0.5 -0.962 13.6-179.1-123.2 119.6 13.9 -16.3 -25.0 229 262 A V E +AD 17 214A 0 -212,-3.4 -212,-1.9 -2,-0.5 2,-0.5 -0.961 3.7 178.8-115.9 119.8 13.2 -17.2 -21.4 230 263 A I E +AD 16 213A 0 -17,-2.9 -17,-2.2 -2,-0.5 2,-0.5 -0.968 1.5 178.0-122.7 112.8 15.4 -15.6 -18.7 231 264 A F E +AD 15 212A 0 -216,-3.5 -216,-2.6 -2,-0.5 2,-0.3 -0.956 6.6 178.5-108.8 134.8 14.5 -16.4 -15.1 232 265 A T E +AD 14 211A 2 -21,-1.3 -21,-1.8 -2,-0.5 2,-0.3 -0.979 7.3 160.4-137.7 147.2 16.7 -15.0 -12.4 233 266 A N E -A 13 0A 10 -220,-1.7 -220,-3.0 -2,-0.3 2,-0.3 -0.926 22.6-134.6-149.8 172.7 16.7 -15.2 -8.5 234 267 A K - 0 0 34 -26,-2.8 -222,-0.1 -2,-0.3 -223,-0.1 -0.779 31.0 -99.6-127.5 179.4 19.0 -14.6 -5.6 235 268 A D S S+ 0 0 87 -224,-0.4 2,-0.4 -2,-0.3 -223,-0.1 0.826 95.6 65.8 -70.0 -31.2 19.9 -16.4 -2.3 236 269 A N S > S- 0 0 97 1,-0.1 3,-2.4 4,-0.1 -2,-0.2 -0.783 74.2-132.9-110.8 141.3 17.8 -14.4 0.0 237 270 A K T 3 S+ 0 0 119 -2,-0.4 -29,-2.0 1,-0.3 -28,-0.5 0.771 108.1 41.4 -46.9 -45.1 14.2 -14.0 0.4 238 271 A S T 3 S+ 0 0 108 -31,-0.2 -1,-0.3 -30,-0.2 -31,-0.0 0.258 84.0 135.9 -94.6 8.3 14.3 -10.2 0.6 239 272 A D < - 0 0 40 -3,-2.4 -30,-0.9 1,-0.1 -29,-0.1 -0.223 49.3-140.0 -56.5 135.7 16.9 -9.8 -2.1 240 273 A K - 0 0 175 -32,-0.1 2,-0.1 -31,-0.1 -4,-0.1 -0.873 21.0-130.6 -95.9 142.0 16.1 -7.0 -4.6 241 274 A P - 0 0 32 0, 0.0 2,-0.5 0, 0.0 3,-0.1 -0.374 3.6-133.9 -89.5 169.7 16.9 -8.0 -8.2 242 275 A N >> - 0 0 84 -33,-0.2 3,-1.2 1,-0.1 4,-0.5 -0.989 6.8-160.0-123.1 116.4 18.9 -6.0 -10.8 243 276 A D H >> S+ 0 0 31 -2,-0.5 4,-2.0 1,-0.3 3,-1.9 0.889 90.1 70.5 -65.0 -34.6 17.1 -5.8 -14.2 244 277 A K H 3> S+ 0 0 98 1,-0.3 4,-2.8 2,-0.2 -1,-0.3 0.778 89.0 66.4 -54.3 -26.0 20.4 -4.9 -15.8 245 278 A L H <> S+ 0 0 3 -3,-1.2 4,-1.9 2,-0.2 -1,-0.3 0.924 105.3 40.1 -57.8 -48.5 21.2 -8.6 -15.0 246 279 A I H < S+ 0 0 2 -4,-2.4 3,-2.1 1,-0.2 4,-0.3 0.894 107.5 57.9 -63.6 -43.8 22.5 -15.0 -25.4 254 287 A M H >< S+ 0 0 1 -4,-2.8 3,-2.1 1,-0.3 -1,-0.2 0.850 94.8 65.5 -59.9 -28.7 21.5 -13.0 -28.5 255 288 A K T 3< S+ 0 0 110 -4,-1.1 -1,-0.3 1,-0.3 -2,-0.2 0.700 90.8 67.0 -67.5 -14.6 25.2 -13.1 -29.6 256 289 A E T < 0 0 87 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 0.606 360.0 360.0 -76.7 -17.2 24.7 -16.8 -29.9 257 290 A F < 0 0 76 -3,-2.1 -1,-0.2 -4,-0.3 -2,-0.2 0.516 360.0 360.0-108.0 360.0 22.3 -16.2 -32.8