==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-MAR-08 3CG5 . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.E.HUGONNET,J.S.BLANCHARD . 265 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10761.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 68.3 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 . 35 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 4 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 14.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 85 32.1 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 2 0 0 0 0 0 2 3 2 0 0 1 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 2 1 0 1 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 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 43 A D > 0 0 125 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 129.4 -31.1 9.9 -8.3 2 44 A L H > + 0 0 40 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.881 360.0 46.5 -58.8 -48.5 -29.6 7.5 -5.8 3 45 A A H > S+ 0 0 48 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.895 113.2 52.3 -63.0 -37.5 -30.8 4.2 -7.3 4 46 A D H > S+ 0 0 91 2,-0.2 4,-2.0 1,-0.2 -2,-0.2 0.907 109.2 49.2 -60.7 -43.3 -29.7 5.5 -10.7 5 47 A R H X S+ 0 0 128 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.893 111.2 48.9 -64.0 -42.6 -26.2 6.3 -9.4 6 48 A F H X S+ 0 0 2 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.921 111.0 49.9 -65.6 -43.2 -25.9 2.8 -7.8 7 49 A A H X S+ 0 0 21 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.866 108.3 54.4 -61.4 -38.0 -27.0 1.1 -11.1 8 50 A E H X S+ 0 0 59 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.930 108.3 48.9 -60.4 -45.2 -24.4 3.3 -12.9 9 51 A L H X S+ 0 0 6 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.890 107.2 55.4 -62.4 -42.5 -21.7 2.0 -10.6 10 52 A E H <>S+ 0 0 18 -4,-2.3 5,-2.1 1,-0.2 4,-0.5 0.927 111.2 44.3 -55.0 -45.0 -22.8 -1.6 -11.1 11 53 A R H ><5S+ 0 0 171 -4,-2.1 3,-0.8 1,-0.2 -2,-0.2 0.916 112.3 52.9 -67.0 -41.7 -22.4 -1.1 -14.9 12 54 A R H 3<5S+ 0 0 147 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.837 121.0 30.7 -59.2 -38.9 -19.0 0.6 -14.4 13 55 A Y T 3<5S- 0 0 28 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.244 102.5-122.6-107.0 9.9 -17.5 -2.1 -12.3 14 56 A D T < 5S+ 0 0 102 -3,-0.8 227,-0.4 -4,-0.5 2,-0.3 0.937 72.6 132.1 41.8 56.9 -19.4 -5.1 -13.8 15 57 A A < - 0 0 16 -5,-2.1 2,-0.5 -6,-0.2 224,-0.2 -0.827 66.8-122.9-133.5 162.7 -20.6 -5.7 -10.3 16 58 A R E -A 238 0A 62 222,-2.8 222,-2.0 -2,-0.3 2,-0.4 -0.965 35.2-164.7-106.8 127.2 -23.5 -6.4 -8.0 17 59 A L E -A 237 0A 0 -2,-0.5 2,-0.4 220,-0.2 220,-0.2 -0.946 10.3-171.8-115.4 134.3 -23.8 -3.7 -5.3 18 60 A G E +A 236 0A 0 218,-3.0 218,-2.5 -2,-0.4 2,-0.4 -0.982 8.7 178.6-124.9 139.8 -25.9 -3.8 -2.1 19 61 A V E +AB 235 32A 0 13,-2.7 13,-2.3 -2,-0.4 2,-0.3 -1.000 6.2 174.2-139.5 133.7 -26.3 -0.8 0.2 20 62 A Y E +AB 234 31A 19 214,-2.2 214,-2.4 -2,-0.4 11,-0.2 -0.968 8.7 173.0-141.3 135.7 -28.2 -0.2 3.4 21 63 A V E - B 0 30A 1 9,-2.4 9,-2.3 -2,-0.3 212,-0.2 -0.975 36.2-125.2-129.1 114.1 -28.4 2.7 5.7 22 64 A P - 0 0 4 0, 0.0 210,-0.2 0, 0.0 5,-0.0 -0.250 32.5 -97.7 -55.2 147.0 -31.1 2.3 8.5 23 65 A A - 0 0 54 6,-0.1 5,-0.2 208,-0.1 2,-0.2 -0.293 45.1-173.6 -58.6 146.9 -33.7 5.1 8.9 24 66 A T - 0 0 46 3,-2.3 5,-0.1 -3,-0.1 -1,-0.1 -0.583 45.6 -64.6-122.5-164.1 -33.0 7.7 11.5 25 67 A G S S+ 0 0 83 1,-0.2 -2,-0.0 -2,-0.2 -1,-0.0 0.952 131.0 8.2 -44.0 -66.7 -35.0 10.6 13.0 26 68 A T S S+ 0 0 133 2,-0.1 2,-0.4 -3,-0.0 -1,-0.2 0.291 116.5 81.2-109.5 7.1 -35.1 12.7 9.8 27 69 A T - 0 0 30 -5,-0.0 -3,-2.3 3,-0.0 2,-0.1 -0.957 67.6-133.8-122.0 136.1 -33.7 10.3 7.2 28 70 A A - 0 0 80 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.0 -0.444 43.1 -86.7 -72.9 153.2 -35.4 7.5 5.3 29 71 A A - 0 0 34 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.282 37.5-139.7 -50.3 139.6 -33.7 4.1 5.0 30 72 A I E +B 21 0A 13 -9,-2.3 -9,-2.4 -3,-0.1 2,-0.4 -0.967 31.4 173.2-102.8 130.1 -31.3 4.0 2.0 31 73 A E E +B 20 0A 124 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.985 19.5 165.3-147.2 125.4 -31.6 0.6 0.3 32 74 A Y E S-B 19 0A 28 -13,-2.3 -13,-2.7 -2,-0.4 4,-0.1 -0.945 89.2 -25.8-137.8 119.0 -30.2 -0.9 -2.9 33 75 A R S > S+ 0 0 97 -2,-0.3 3,-1.4 -15,-0.2 125,-0.1 0.838 92.7 154.3 45.4 34.1 -30.4 -4.7 -3.3 34 76 A A T 3 + 0 0 5 1,-0.3 124,-2.9 -15,-0.2 125,-0.4 0.668 63.8 46.7 -72.6 -20.4 -30.4 -4.4 0.5 35 77 A D T 3 S+ 0 0 109 122,-0.2 -1,-0.3 121,-0.1 2,-0.3 0.293 88.6 106.2-103.0 7.1 -32.3 -7.8 1.0 36 78 A E S < S- 0 0 62 -3,-1.4 2,-0.2 -4,-0.1 122,-0.2 -0.622 78.2-109.0 -81.7 145.8 -30.1 -9.7 -1.4 37 79 A R + 0 0 67 -2,-0.3 2,-0.3 119,-0.2 119,-0.2 -0.551 38.6 177.3 -77.2 134.9 -27.6 -12.1 0.1 38 80 A F E -E 155 0B 2 117,-2.7 117,-2.7 -2,-0.2 200,-0.1 -0.981 40.2 -94.4-130.4 145.1 -23.8 -11.2 -0.1 39 81 A A E -E 154 0B 5 -2,-0.3 115,-0.3 115,-0.2 198,-0.2 -0.337 26.5-140.4 -53.3 135.2 -20.9 -13.2 1.4 40 82 A F > + 0 0 0 113,-2.3 3,-2.0 95,-0.2 -1,-0.2 0.898 35.6 171.2 -50.1 -47.6 -20.0 -11.9 4.9 41 83 A C G > S- 0 0 0 112,-0.5 3,-1.2 102,-0.4 -1,-0.2 -0.355 73.0 -21.7 44.0-133.2 -16.3 -12.4 4.1 42 84 A S G > S+ 0 0 7 1,-0.3 3,-1.9 169,-0.2 4,-0.3 0.548 119.8 90.7 -80.8 -11.7 -14.4 -10.7 7.0 43 85 A T G X S+ 0 0 0 -3,-2.0 3,-1.6 1,-0.2 -1,-0.3 0.878 76.4 68.9 -54.5 -24.5 -17.3 -8.5 8.0 44 86 A F G <> S+ 0 0 0 -3,-1.2 4,-2.0 1,-0.3 -1,-0.2 0.722 80.9 76.3 -60.5 -23.8 -18.4 -11.3 10.3 45 87 A K H <> S+ 0 0 0 -3,-1.9 4,-1.9 2,-0.2 -1,-0.3 0.750 88.5 57.6 -64.2 -25.9 -15.3 -10.6 12.5 46 88 A A H <> S+ 0 0 0 -3,-1.6 4,-2.0 -4,-0.3 -1,-0.2 0.987 112.0 37.6 -70.3 -58.2 -17.0 -7.5 14.0 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.795 113.0 61.5 -62.2 -22.5 -20.0 -9.4 15.4 48 90 A L H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.947 104.6 46.1 -64.4 -47.1 -17.7 -12.3 16.2 49 91 A V H X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 5,-0.2 0.923 111.9 52.2 -60.9 -42.2 -15.7 -10.1 18.6 50 92 A A H X S+ 0 0 0 -4,-2.0 4,-3.1 1,-0.2 -1,-0.2 0.896 107.9 52.0 -58.4 -42.6 -19.0 -8.8 20.0 51 93 A A H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.935 112.9 44.4 -59.0 -49.1 -20.1 -12.5 20.6 52 94 A V H X S+ 0 0 1 -4,-2.4 4,-1.0 2,-0.2 -2,-0.2 0.920 114.6 48.5 -65.4 -46.8 -16.8 -13.3 22.5 53 95 A L H >< S+ 0 0 6 -4,-3.0 3,-0.9 -5,-0.2 -2,-0.2 0.954 114.1 47.3 -53.9 -52.1 -17.0 -10.1 24.5 54 96 A H H 3< S+ 0 0 95 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.897 109.3 53.6 -55.8 -44.0 -20.6 -10.7 25.4 55 97 A Q H 3< S+ 0 0 122 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.656 110.8 43.5 -69.5 -19.4 -20.0 -14.4 26.3 56 98 A N S << S- 0 0 33 -4,-1.0 5,-0.1 -3,-0.9 0, 0.0 -0.884 88.3 -89.8-133.4 157.7 -17.2 -13.7 28.9 57 99 A P > - 0 0 93 0, 0.0 3,-1.9 0, 0.0 4,-0.3 -0.253 49.8-109.2 -57.4 155.6 -16.0 -11.5 31.7 58 100 A L G > S+ 0 0 62 1,-0.3 3,-2.0 2,-0.2 4,-0.1 0.885 116.9 63.0 -58.7 -37.2 -14.1 -8.6 30.5 59 101 A T G > S+ 0 0 102 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.531 75.6 86.9 -73.6 -1.6 -10.8 -10.0 31.8 60 102 A H G X S+ 0 0 34 -3,-1.9 3,-1.8 1,-0.2 29,-0.5 0.756 74.7 76.6 -58.7 -22.9 -11.1 -13.0 29.5 61 103 A L G < S+ 0 0 21 -3,-2.0 29,-2.5 1,-0.3 30,-0.4 0.716 88.2 57.3 -57.1 -21.9 -9.3 -10.6 27.2 62 104 A D G < S+ 0 0 115 -3,-1.6 2,-0.3 27,-0.2 -1,-0.3 0.479 77.9 115.7 -94.5 -2.1 -6.2 -11.4 29.2 63 105 A K < - 0 0 111 -3,-1.8 26,-1.9 -4,-0.1 2,-0.4 -0.542 65.5-129.9 -69.5 127.1 -6.3 -15.2 28.5 64 106 A L E -F 88 0C 98 -2,-0.3 2,-0.5 24,-0.2 24,-0.3 -0.615 20.2-162.9 -81.3 129.1 -3.3 -16.4 26.5 65 107 A I E -F 87 0C 28 22,-2.8 22,-2.6 -2,-0.4 2,-0.3 -0.957 4.2-158.7-112.7 125.3 -4.2 -18.6 23.4 66 108 A T + 0 0 107 -2,-0.5 2,-0.3 20,-0.2 18,-0.1 -0.751 16.4 167.5-102.7 155.1 -1.4 -20.7 21.9 67 109 A Y - 0 0 12 16,-0.5 2,-0.2 -2,-0.3 19,-0.1 -0.942 16.0-142.6-160.3 169.5 -1.5 -22.0 18.3 68 110 A T > - 0 0 81 -2,-0.3 3,-2.1 16,-0.0 4,-0.4 -0.644 39.2 -71.8-138.1-176.4 0.8 -23.6 15.8 69 111 A S G > S+ 0 0 106 1,-0.3 3,-1.8 -2,-0.2 14,-0.0 0.867 122.8 55.8 -50.3 -46.1 1.9 -23.9 12.2 70 112 A D G 3 S+ 0 0 115 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.531 97.4 66.1 -74.5 -1.2 -1.1 -25.8 11.1 71 113 A D G < S+ 0 0 40 -3,-2.1 2,-1.0 1,-0.1 -1,-0.3 0.552 80.2 86.0 -89.1 -14.2 -3.4 -23.1 12.4 72 114 A I < + 0 0 61 -3,-1.8 -1,-0.1 -4,-0.4 3,-0.1 -0.776 45.3 134.2 -93.7 102.5 -2.2 -20.5 9.9 73 115 A R + 0 0 118 -2,-1.0 2,-0.3 2,-0.1 -1,-0.2 0.168 62.3 31.4-132.2 7.7 -4.4 -21.2 6.8 74 116 A S S S- 0 0 24 66,-0.1 29,-0.3 -3,-0.1 2,-0.1 -0.951 106.3 -49.4-161.7 167.2 -5.4 -17.7 5.7 75 117 A I + 0 0 143 -2,-0.3 27,-2.9 27,-0.1 28,-0.2 -0.340 60.5 163.4 -52.2 118.3 -4.3 -14.1 5.6 76 118 A S > + 0 0 9 25,-0.2 4,-2.3 26,-0.2 5,-0.3 -0.566 11.7 172.6-145.8 67.5 -3.1 -13.5 9.1 77 119 A P T 4 S+ 0 0 45 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.795 85.2 28.3 -56.9 -32.7 -0.9 -10.3 9.3 78 120 A V T >> S+ 0 0 21 2,-0.1 3,-1.6 17,-0.1 4,-0.7 0.912 117.4 53.0 -93.5 -55.0 -0.7 -10.4 13.1 79 121 A A H >> S+ 0 0 0 1,-0.3 3,-0.7 2,-0.2 4,-0.5 0.806 103.1 60.0 -54.8 -35.2 -1.1 -14.1 14.1 80 122 A Q H 3< S+ 0 0 107 -4,-2.3 3,-0.4 1,-0.2 -1,-0.3 0.840 106.4 49.2 -58.6 -33.0 1.8 -15.1 11.7 81 123 A Q H <4 S+ 0 0 125 -3,-1.6 -1,-0.2 -5,-0.3 -2,-0.2 0.597 116.5 39.9 -81.8 -17.8 4.1 -12.8 13.8 82 124 A H H XX S+ 0 0 55 -3,-0.7 4,-2.4 -4,-0.7 3,-1.3 0.227 76.0 110.8-118.8 11.8 3.0 -14.1 17.2 83 125 A V T 3< S+ 0 0 37 -4,-0.5 -16,-0.5 -3,-0.4 -1,-0.1 0.832 78.0 55.0 -58.5 -34.2 2.8 -17.9 16.5 84 126 A Q T 34 S+ 0 0 190 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.702 121.2 26.4 -73.2 -21.5 5.9 -18.5 18.7 85 127 A T T <4 S- 0 0 100 -3,-1.3 -2,-0.2 1,-0.2 -1,-0.2 0.577 103.9-123.5-117.7 -15.9 4.5 -16.8 21.8 86 128 A G < - 0 0 3 -4,-2.4 2,-0.3 -7,-0.1 -20,-0.2 -0.242 19.7-106.2 88.9 172.4 0.7 -17.0 21.5 87 129 A M E -F 65 0C 0 -22,-2.6 -22,-2.8 -2,-0.1 2,-0.1 -0.996 22.2-122.3-138.8 140.4 -1.8 -14.2 21.6 88 130 A T E > -F 64 0C 33 -2,-0.3 4,-2.7 -24,-0.3 -24,-0.2 -0.420 33.7-107.5 -72.1 158.8 -4.3 -13.1 24.3 89 131 A I H > S+ 0 0 0 -26,-1.9 4,-2.9 -29,-0.5 5,-0.2 0.892 124.3 54.0 -50.6 -42.0 -8.0 -13.0 23.5 90 132 A G H > S+ 0 0 12 -29,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.923 108.7 47.8 -60.7 -44.3 -7.7 -9.2 23.5 91 133 A Q H > S+ 0 0 76 -30,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.901 111.8 50.5 -63.0 -41.2 -4.9 -9.4 20.9 92 134 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.910 111.1 47.6 -62.3 -45.2 -7.0 -11.8 18.8 93 135 A C H X S+ 0 0 0 -4,-2.9 4,-2.2 2,-0.2 5,-0.3 0.926 112.9 50.5 -58.2 -45.1 -10.0 -9.4 18.9 94 136 A D H X S+ 0 0 33 -4,-2.5 4,-3.2 1,-0.2 5,-0.4 0.940 115.1 40.8 -59.9 -51.0 -7.7 -6.6 17.9 95 137 A A H X S+ 0 0 1 -4,-2.6 6,-2.2 2,-0.2 4,-1.8 0.872 111.4 56.6 -67.5 -38.8 -6.1 -8.4 15.0 96 138 A A H < S+ 0 0 0 -4,-2.6 -1,-0.2 4,-0.3 -2,-0.2 0.913 120.6 30.0 -60.9 -42.8 -9.4 -9.9 13.8 97 139 A I H < S+ 0 0 0 -4,-2.2 112,-0.3 -5,-0.2 -2,-0.2 0.954 126.9 38.3 -81.4 -52.6 -11.0 -6.4 13.5 98 140 A R H < S+ 0 0 36 -4,-3.2 91,-2.1 -5,-0.3 92,-0.3 0.760 133.9 21.1 -78.8 -26.8 -8.0 -4.1 12.7 99 141 A Y S < S- 0 0 84 -4,-1.8 -1,-0.2 -5,-0.4 3,-0.2 0.217 98.5-122.5-122.2 5.9 -6.1 -6.4 10.3 100 142 A S - 0 0 21 -6,-0.2 -4,-0.3 -5,-0.2 2,-0.2 0.826 41.4-164.7 51.8 39.1 -8.9 -8.7 9.4 101 143 A D > - 0 0 0 -6,-2.2 4,-2.0 1,-0.1 -25,-0.2 -0.314 15.6-161.5 -67.1 119.7 -6.7 -11.5 10.7 102 144 A G H > S+ 0 0 0 -27,-2.9 4,-2.5 2,-0.2 38,-0.3 0.899 90.3 46.6 -72.1 -45.9 -8.0 -14.9 9.6 103 145 A T H > S+ 0 0 1 -29,-0.3 4,-2.7 2,-0.2 5,-0.2 0.909 111.1 54.1 -60.4 -41.5 -6.3 -17.1 12.1 104 146 A A H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.931 109.7 48.7 -58.0 -44.5 -7.4 -14.7 14.9 105 147 A A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.934 110.6 49.7 -61.3 -46.7 -10.9 -15.1 13.7 106 148 A N H X S+ 0 0 10 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.892 111.3 48.5 -60.1 -41.2 -10.6 -18.9 13.6 107 149 A L H X S+ 0 0 24 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.875 110.6 51.7 -69.5 -33.6 -9.2 -19.0 17.1 108 150 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.913 107.7 51.9 -70.6 -40.2 -12.0 -16.7 18.3 109 151 A L H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.947 110.2 49.2 -53.1 -51.3 -14.6 -19.0 16.8 110 152 A A H < S+ 0 0 65 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.830 109.2 53.3 -58.6 -35.9 -13.0 -21.9 18.7 111 153 A D H < S+ 0 0 44 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.914 107.7 48.8 -65.5 -43.0 -13.1 -19.8 21.9 112 154 A L H < S- 0 0 28 -4,-2.3 -2,-0.2 5,-0.2 -1,-0.2 0.908 103.0-178.7 -63.5 -39.9 -16.8 -19.2 21.4 113 155 A G < + 0 0 21 -4,-2.3 8,-0.5 4,-0.2 9,-0.1 -0.008 26.4 108.0 77.0-172.3 -17.0 -23.1 20.8 114 156 A G S >> S- 0 0 54 -4,-0.2 4,-0.7 6,-0.1 3,-0.6 -0.319 76.8 -17.5 90.8-178.2 -19.9 -25.4 20.0 115 157 A P G >4>S+ 0 0 102 0, 0.0 5,-1.4 0, 0.0 3,-1.2 -0.074 125.0 29.5 -57.5 156.2 -20.6 -27.3 16.8 116 158 A G G >45S- 0 0 55 1,-0.2 3,-1.2 3,-0.2 -3,-0.0 0.738 131.4 -71.0 67.2 22.8 -19.0 -26.2 13.5 117 159 A G G <45S- 0 0 38 -3,-0.6 -1,-0.2 1,-0.2 -4,-0.2 0.796 102.7 -43.4 62.0 28.0 -15.9 -24.9 15.4 118 160 A G G 5S+ 0 0 10 -3,-1.2 4,-2.6 2,-0.2 17,-0.3 0.892 79.8 51.9 -62.7 -38.7 -19.9 -21.1 13.5 120 162 A A H > S+ 0 0 36 -6,-0.5 4,-1.9 -8,-0.5 -2,-0.2 0.835 111.3 54.6 -67.3 -32.0 -22.7 -20.2 18.2 122 164 A F H X S+ 0 0 0 -4,-2.1 4,-1.5 2,-0.2 3,-0.3 0.967 110.0 45.2 -65.8 -50.5 -21.8 -17.3 16.0 123 165 A T H X S+ 0 0 20 -4,-2.6 4,-2.2 13,-0.3 -2,-0.2 0.910 110.5 55.5 -57.8 -41.7 -25.0 -17.7 14.0 124 166 A G H X S+ 0 0 38 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.853 102.7 56.3 -57.8 -37.8 -26.9 -18.1 17.4 125 167 A Y H X S+ 0 0 23 -4,-1.9 4,-0.6 -3,-0.3 -1,-0.2 0.887 107.7 48.2 -60.2 -40.7 -25.4 -14.7 18.5 126 168 A L H ><>S+ 0 0 0 -4,-1.5 5,-2.2 1,-0.2 3,-0.8 0.882 107.9 54.0 -69.6 -39.6 -26.9 -13.1 15.5 127 169 A R H ><5S+ 0 0 99 -4,-2.2 3,-2.1 1,-0.2 -1,-0.2 0.871 101.7 59.5 -59.4 -38.4 -30.3 -14.7 16.0 128 170 A S H 3<5S+ 0 0 87 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.734 102.5 54.1 -62.1 -25.1 -30.2 -13.3 19.6 129 171 A L T <<5S- 0 0 20 -3,-0.8 -1,-0.3 -4,-0.6 -2,-0.2 0.173 127.5-102.0 -92.5 13.5 -30.0 -9.8 17.9 130 172 A G T < 5S+ 0 0 60 -3,-2.1 2,-0.9 1,-0.2 -3,-0.2 0.572 77.4 140.3 80.0 8.9 -33.2 -10.6 15.8 131 173 A D < + 0 0 8 -5,-2.2 -1,-0.2 1,-0.1 -2,-0.1 -0.772 15.8 165.0 -87.2 103.3 -31.2 -11.4 12.7 132 174 A T + 0 0 111 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.246 68.2 59.3 -99.5 10.7 -33.0 -14.4 11.2 133 175 A V S S+ 0 0 48 -7,-0.1 21,-0.1 23,-0.1 -1,-0.1 0.824 82.1 81.8-106.7 -49.5 -31.3 -14.0 7.8 134 176 A S - 0 0 0 22,-0.1 2,-0.3 -11,-0.1 21,-0.2 -0.180 52.2-176.1 -70.4 152.0 -27.5 -14.3 8.2 135 177 A R - 0 0 80 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.971 18.4-159.6-150.0 136.9 -25.6 -17.5 8.5 136 178 A L + 0 0 5 -17,-0.3 -13,-0.3 -2,-0.3 -14,-0.1 -0.982 21.9 158.8-113.6 124.8 -22.1 -18.6 9.1 137 179 A D + 0 0 64 -2,-0.5 2,-0.3 1,-0.1 -1,-0.1 0.546 62.0 26.9-116.4 -21.9 -21.2 -22.2 7.9 138 180 A A - 0 0 24 -19,-0.1 2,-0.2 5,-0.1 -1,-0.1 -0.875 64.1-138.3-139.5 164.2 -17.4 -22.2 7.5 139 181 A E > - 0 0 44 -2,-0.3 4,-2.0 1,-0.1 3,-0.2 -0.456 56.2 -12.0-107.3-166.2 -14.4 -20.5 9.0 140 182 A E T 4 S+ 0 0 11 -38,-0.3 -1,-0.1 1,-0.3 -66,-0.1 -0.512 123.4 8.9 -73.4 141.4 -11.2 -19.2 7.2 141 183 A P T >4 S+ 0 0 19 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 -0.997 126.9 54.9 -85.2 -7.6 -10.2 -19.7 4.4 142 184 A E G >4 S+ 0 0 93 -3,-0.2 3,-2.0 1,-0.2 4,-0.3 0.802 91.4 70.2 -60.7 -34.9 -13.5 -21.5 3.2 143 185 A L G 3< S+ 0 0 0 -4,-2.0 -102,-0.4 1,-0.3 3,-0.3 0.656 96.6 52.7 -61.5 -19.9 -16.1 -18.8 4.1 144 186 A N G < S+ 0 0 19 -3,-1.2 69,-1.9 -5,-0.2 -1,-0.3 0.383 102.0 63.6 -88.2 -0.7 -14.9 -16.4 1.3 145 187 A R < + 0 0 109 -3,-2.0 -1,-0.2 -4,-0.2 -2,-0.2 0.370 61.4 126.1-113.4 -3.4 -15.2 -19.0 -1.4 146 188 A D - 0 0 13 -3,-0.3 3,-0.1 -4,-0.3 -107,-0.1 -0.293 69.2 -97.5 -61.1 147.4 -18.8 -20.1 -1.8 147 189 A P > - 0 0 57 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.266 48.6 -83.9 -64.4 152.2 -20.1 -19.8 -5.3 148 190 A P T 3 S+ 0 0 52 0, 0.0 3,-0.1 0, 0.0 -110,-0.1 -0.291 119.7 21.4 -47.7 132.7 -22.2 -16.7 -6.3 149 191 A G T 3 S+ 0 0 75 1,-0.3 2,-0.1 -112,-0.2 -112,-0.1 -0.003 89.9 127.2 95.5 -31.1 -25.8 -17.3 -5.2 150 192 A D < - 0 0 53 -3,-1.9 -1,-0.3 1,-0.1 -4,-0.1 -0.379 54.9-145.5 -62.9 134.8 -24.9 -19.9 -2.6 151 193 A E > + 0 0 100 -3,-0.1 3,-1.1 -2,-0.1 -16,-0.1 0.653 61.7 113.8 -82.2 -12.3 -26.5 -19.0 0.7 152 194 A R T 3 S+ 0 0 108 1,-0.3 -16,-0.1 -5,-0.1 -6,-0.1 -0.289 86.9 4.7 -60.7 139.9 -23.7 -20.4 2.9 153 195 A D T 3 S+ 0 0 1 1,-0.2 -113,-2.3 -114,-0.1 -112,-0.5 0.813 102.8 138.0 57.0 38.7 -21.7 -17.8 4.8 154 196 A T E < +E 39 0B 8 -3,-1.1 -19,-2.5 -19,-0.4 -115,-0.2 -0.789 29.5 170.9-117.3 155.4 -24.0 -14.9 3.8 155 197 A T E -E 38 0B 0 -117,-2.7 -117,-2.7 -2,-0.3 3,-0.1 -0.700 28.6-121.7-130.6-164.6 -25.7 -11.9 5.2 156 198 A T > - 0 0 3 -119,-0.2 4,-2.7 -2,-0.2 5,-0.4 -0.965 24.9-114.8-137.6 151.6 -27.6 -9.0 3.5 157 199 A P H > S+ 0 0 0 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.930 119.8 50.5 -53.2 -41.9 -26.7 -5.3 3.7 158 200 A H H > S+ 0 0 46 -124,-2.9 4,-2.2 2,-0.2 5,-0.2 0.970 112.3 44.3 -55.6 -58.5 -30.0 -4.8 5.6 159 201 A A H > S+ 0 0 10 -125,-0.4 4,-2.1 1,-0.2 -1,-0.2 0.923 115.9 45.7 -58.0 -47.1 -29.4 -7.6 8.2 160 202 A I H X S+ 0 0 0 -4,-2.7 4,-3.0 1,-0.2 -1,-0.2 0.839 109.6 55.2 -69.9 -33.5 -25.8 -6.7 8.9 161 203 A A H X S+ 0 0 0 -4,-2.1 4,-2.6 -5,-0.4 -1,-0.2 0.933 110.1 46.2 -62.0 -45.4 -26.6 -2.9 9.2 162 204 A L H X S+ 0 0 63 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.876 113.5 49.4 -67.7 -35.0 -29.3 -3.7 11.9 163 205 A V H X S+ 0 0 2 -4,-2.1 4,-2.0 -5,-0.2 -2,-0.2 0.967 112.9 46.0 -66.1 -52.2 -26.8 -6.0 13.7 164 206 A L H X S+ 0 0 2 -4,-3.0 4,-2.7 1,-0.2 5,-0.5 0.875 108.5 57.3 -59.4 -37.3 -24.1 -3.4 13.6 165 207 A Q H X>S+ 0 0 62 -4,-2.6 4,-2.3 1,-0.2 5,-2.2 0.947 108.9 45.2 -57.6 -49.8 -26.5 -0.7 14.8 166 208 A Q H <5S+ 0 0 66 -4,-1.9 6,-1.7 3,-0.2 7,-0.4 0.866 114.8 48.8 -59.7 -40.6 -27.4 -2.7 17.9 167 209 A L H <5S+ 0 0 0 -4,-2.0 6,-0.3 5,-0.2 -2,-0.2 0.919 127.1 21.7 -66.9 -47.4 -23.7 -3.5 18.7 168 210 A V H <5S+ 0 0 8 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.874 139.2 21.1 -92.1 -45.1 -22.4 0.1 18.3 169 211 A L T <5S+ 0 0 60 -4,-2.3 -3,-0.2 -5,-0.5 -4,-0.1 0.764 118.9 54.5 -99.7 -33.1 -25.3 2.4 18.8 170 212 A G S - 0 0 58 0, 0.0 4,-3.1 0, 0.0 3,-0.3 -0.351 47.1-100.6 -59.3 152.0 -22.7 -3.2 28.1 175 217 A P H > S+ 0 0 88 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.818 121.0 51.4 -47.7 -43.1 -21.0 0.1 27.7 176 218 A D H > S+ 0 0 90 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.937 115.3 40.9 -63.0 -45.3 -17.5 -1.2 28.5 177 219 A K H > S+ 0 0 27 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.868 113.6 55.4 -67.9 -37.0 -17.7 -4.0 26.0 178 220 A R H X S+ 0 0 52 -4,-3.1 4,-2.7 1,-0.2 -2,-0.2 0.903 106.5 50.6 -60.5 -43.8 -19.4 -1.7 23.5 179 221 A A H X S+ 0 0 46 -4,-2.4 4,-2.9 -5,-0.2 5,-0.2 0.872 107.5 53.3 -63.5 -40.0 -16.5 0.8 23.8 180 222 A L H X S+ 0 0 47 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.959 113.4 43.1 -61.3 -46.8 -13.9 -2.0 23.2 181 223 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 5,-0.2 0.950 115.1 48.5 -62.0 -50.7 -15.7 -3.0 20.0 182 224 A T H X S+ 0 0 18 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.913 111.8 50.1 -56.2 -48.7 -16.2 0.6 18.8 183 225 A D H X S+ 0 0 93 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.875 108.7 51.4 -64.1 -40.6 -12.5 1.5 19.5 184 226 A W H < S+ 0 0 20 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.923 113.4 44.8 -62.2 -43.2 -11.2 -1.5 17.6 185 227 A M H >< S+ 0 0 1 -4,-2.2 22,-1.7 1,-0.2 3,-1.3 0.846 110.2 56.6 -67.0 -33.6 -13.4 -0.6 14.5 186 228 A A H 3< S+ 0 0 38 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.861 109.9 44.4 -65.9 -34.6 -12.3 3.0 15.0 187 229 A R T 3< S+ 0 0 124 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.098 83.0 145.0 -97.6 18.6 -8.6 2.0 14.7 188 230 A N < - 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