==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-MAY-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/ANTIBIOTIC 03-JUN-10 3NBL . COMPND 2 MOLECULE: BETA-LACTAMASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR L.W.TREMBLAY,J.S.BLANCHARD . 262 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10821.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 69.8 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 . 34 13.0 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 . 6 2.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 38 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 83 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.3 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 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 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 43 A D > 0 0 142 0, 0.0 4,-1.3 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 118.5 -32.2 9.5 -7.5 2 44 A L H > + 0 0 38 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.851 360.0 61.5 -64.9 -39.8 -29.8 7.1 -5.7 3 45 A A H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.844 104.9 48.3 -60.0 -38.1 -31.1 3.9 -7.4 4 46 A D H > S+ 0 0 102 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.878 112.7 49.0 -66.8 -40.9 -30.0 5.1 -10.8 5 47 A R H X S+ 0 0 135 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.917 112.1 47.8 -64.1 -45.3 -26.6 6.1 -9.4 6 48 A F H X S+ 0 0 2 -4,-2.9 4,-1.9 1,-0.2 -2,-0.2 0.910 111.8 50.2 -62.0 -42.8 -26.1 2.8 -7.7 7 49 A A H X S+ 0 0 21 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.844 107.1 55.2 -63.0 -37.5 -27.1 1.0 -11.0 8 50 A E H X S+ 0 0 63 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.891 106.9 49.9 -60.7 -43.3 -24.6 3.1 -12.9 9 51 A L H X S+ 0 0 4 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.867 105.8 57.0 -65.0 -38.4 -21.8 1.9 -10.5 10 52 A E H <>S+ 0 0 17 -4,-1.9 5,-2.7 1,-0.2 4,-0.3 0.888 110.1 44.0 -58.7 -41.2 -22.9 -1.7 -11.1 11 53 A R H ><5S+ 0 0 175 -4,-1.6 3,-0.6 3,-0.2 -2,-0.2 0.877 112.1 53.7 -71.9 -38.5 -22.4 -1.3 -14.8 12 54 A R H 3<5S+ 0 0 136 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.897 121.0 29.5 -60.1 -44.5 -19.1 0.6 -14.4 13 55 A Y T 3<5S- 0 0 16 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.279 104.0-121.4-102.7 9.5 -17.5 -2.1 -12.2 14 56 A D T < 5S+ 0 0 95 -3,-0.6 224,-0.3 -4,-0.3 2,-0.3 0.965 72.4 133.9 41.3 60.8 -19.4 -5.1 -13.7 15 57 A A < - 0 0 17 -5,-2.7 2,-0.5 -6,-0.2 221,-0.2 -0.799 65.5-125.0-132.6 165.6 -20.7 -5.7 -10.2 16 58 A R E -A 235 0A 59 219,-2.7 219,-1.7 -2,-0.3 2,-0.4 -0.991 35.7-162.0-110.2 128.4 -23.6 -6.4 -8.0 17 59 A L E -A 234 0A 0 -2,-0.5 2,-0.4 217,-0.2 217,-0.2 -0.948 11.2-169.6-118.3 132.8 -23.9 -3.7 -5.3 18 60 A G E +A 233 0A 0 215,-3.4 215,-2.8 -2,-0.4 2,-0.4 -0.980 9.8 177.8-121.0 134.2 -25.9 -3.9 -2.0 19 61 A V E +AB 232 32A 0 13,-2.8 13,-2.4 -2,-0.4 2,-0.3 -0.999 6.7 173.3-136.5 131.4 -26.4 -0.9 0.2 20 62 A Y E +AB 231 31A 22 211,-2.5 211,-2.6 -2,-0.4 11,-0.2 -0.964 7.6 171.2-139.6 131.2 -28.3 -0.3 3.5 21 63 A V E - B 0 30A 0 9,-2.3 9,-2.2 -2,-0.3 209,-0.2 -0.985 35.2-127.2-125.7 116.7 -28.5 2.7 5.8 22 64 A P - 0 0 5 0, 0.0 207,-0.3 0, 0.0 5,-0.1 -0.298 32.8 -97.5 -61.4 147.3 -31.2 2.4 8.6 23 65 A A - 0 0 54 6,-0.1 5,-0.2 1,-0.1 2,-0.2 -0.223 43.1-171.1 -57.7 153.2 -33.7 5.2 8.9 24 66 A T - 0 0 52 3,-2.7 -1,-0.1 -3,-0.1 5,-0.1 -0.457 45.7 -67.7-123.7-157.6 -33.1 7.9 11.5 25 67 A G S S+ 0 0 81 -2,-0.2 -2,-0.0 1,-0.1 3,-0.0 0.945 130.9 10.1 -58.2 -49.2 -35.1 10.8 13.0 26 68 A T S S+ 0 0 134 2,-0.1 2,-0.4 -3,-0.0 -1,-0.1 0.415 117.5 72.4-120.7 -3.2 -35.0 12.8 9.7 27 69 A T - 0 0 28 -5,-0.1 -3,-2.7 3,-0.0 2,-0.1 -0.949 69.7-134.4-115.8 138.9 -33.7 10.4 7.0 28 70 A A - 0 0 83 -2,-0.4 -2,-0.1 -5,-0.2 -3,-0.1 -0.459 45.0 -80.5 -77.2 159.4 -35.5 7.5 5.5 29 71 A A - 0 0 31 -2,-0.1 2,-0.5 -6,-0.1 -1,-0.1 -0.352 40.5-137.5 -58.2 137.4 -33.7 4.2 5.2 30 72 A I E +B 21 0A 13 -9,-2.2 -9,-2.3 -3,-0.1 2,-0.4 -0.901 32.1 174.9 -95.6 128.4 -31.4 4.0 2.1 31 73 A E E +B 20 0A 112 -2,-0.5 2,-0.3 -11,-0.2 -11,-0.2 -0.981 21.6 162.4-145.1 129.7 -31.7 0.6 0.4 32 74 A Y E S-B 19 0A 30 -13,-2.4 -13,-2.8 -2,-0.4 4,-0.1 -0.934 89.6 -24.5-142.7 116.9 -30.4 -1.0 -2.8 33 75 A R S > S+ 0 0 94 -2,-0.3 3,-1.6 -15,-0.2 122,-0.1 0.805 91.2 153.2 47.7 31.1 -30.5 -4.8 -3.1 34 76 A A T 3 + 0 0 4 1,-0.3 121,-2.8 -15,-0.2 122,-0.4 0.684 65.3 46.1 -67.8 -20.9 -30.5 -4.5 0.8 35 77 A D T 3 S+ 0 0 106 119,-0.2 -1,-0.3 118,-0.1 2,-0.3 0.265 90.5 103.5-105.6 8.5 -32.3 -7.8 1.3 36 78 A E S < S- 0 0 65 -3,-1.6 2,-0.3 -4,-0.1 119,-0.2 -0.657 78.0-107.4 -84.7 150.5 -30.2 -9.8 -1.2 37 79 A R + 0 0 66 -2,-0.3 2,-0.3 116,-0.2 116,-0.2 -0.568 38.1 174.8 -80.9 137.9 -27.5 -12.2 0.2 38 80 A F E -E 152 0B 3 114,-2.6 114,-2.4 -2,-0.3 197,-0.0 -0.981 41.6 -92.2-134.4 146.0 -23.8 -11.3 -0.1 39 81 A A E -E 151 0B 10 -2,-0.3 112,-0.3 112,-0.2 195,-0.2 -0.303 27.0-138.8 -54.3 137.4 -20.9 -13.3 1.4 40 82 A F > + 0 0 1 110,-2.8 3,-1.7 95,-0.2 -1,-0.1 0.906 35.2 173.3 -54.2 -45.5 -19.9 -12.1 4.8 41 83 A C G > S- 0 0 25 109,-0.5 3,-1.0 1,-0.2 -1,-0.1 -0.371 71.7 -25.4 46.6-142.2 -16.2 -12.4 4.0 42 84 A S G > S+ 0 0 4 222,-2.4 3,-1.7 1,-0.2 -1,-0.2 0.464 118.3 93.3 -72.7 -5.7 -14.3 -10.9 7.0 43 85 A T G X S+ 0 0 0 -3,-1.7 3,-1.3 1,-0.3 -1,-0.2 0.766 71.9 71.7 -63.3 -22.9 -17.2 -8.6 8.1 44 86 A F G <> S+ 0 0 14 -3,-1.0 4,-2.2 1,-0.2 -1,-0.3 0.706 78.6 79.6 -61.3 -20.8 -18.4 -11.3 10.5 45 87 A K H <> S+ 0 0 2 -3,-1.7 4,-2.0 1,-0.2 -1,-0.2 0.759 85.4 58.2 -63.4 -27.8 -15.3 -10.5 12.7 46 88 A A H <> S+ 0 0 0 -3,-1.3 4,-2.0 -4,-0.2 -1,-0.2 0.979 112.3 37.3 -65.3 -56.6 -17.0 -7.5 14.2 47 89 A P H > S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 -2,-0.2 0.832 113.1 61.0 -65.2 -27.8 -20.0 -9.3 15.6 48 90 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.921 105.4 45.7 -58.3 -48.5 -17.7 -12.3 16.4 49 91 A V H X S+ 0 0 0 -4,-2.0 4,-2.9 1,-0.2 5,-0.2 0.899 110.4 54.7 -63.1 -39.8 -15.6 -10.0 18.8 50 92 A A H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.911 107.8 50.5 -57.3 -41.7 -18.9 -8.8 20.3 51 93 A A H X S+ 0 0 2 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.929 111.7 46.3 -63.3 -46.4 -19.9 -12.4 20.9 52 94 A V H X S+ 0 0 1 -4,-2.2 4,-1.0 2,-0.2 -2,-0.2 0.925 114.1 48.2 -63.1 -46.0 -16.6 -13.1 22.7 53 95 A L H >< S+ 0 0 4 -4,-2.9 3,-0.7 1,-0.2 -2,-0.2 0.936 114.8 46.0 -57.3 -48.7 -16.8 -9.9 24.7 54 96 A H H 3< S+ 0 0 96 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.890 109.1 55.7 -62.5 -41.2 -20.4 -10.7 25.7 55 97 A Q H 3< S+ 0 0 120 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.693 111.0 39.1 -67.7 -22.4 -19.7 -14.3 26.6 56 98 A N S << S- 0 0 36 -4,-1.0 5,-0.0 -3,-0.7 2,-0.0 -0.858 86.8 -92.5-132.5 157.3 -16.9 -13.6 29.1 57 99 A P > - 0 0 90 0, 0.0 3,-2.0 0, 0.0 4,-0.2 -0.362 48.8-109.8 -58.0 151.9 -15.7 -11.4 32.0 58 100 A L G > S+ 0 0 52 1,-0.3 3,-1.6 2,-0.2 4,-0.1 0.769 116.4 67.5 -60.1 -28.0 -13.5 -8.6 30.6 59 101 A T G > S+ 0 0 106 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.647 78.7 81.2 -69.9 -11.6 -10.4 -10.1 32.2 60 102 A H G X S+ 0 0 33 -3,-2.0 3,-1.6 1,-0.3 29,-0.5 0.741 75.8 75.5 -60.5 -23.5 -10.8 -13.0 29.7 61 103 A L G < S+ 0 0 26 -3,-1.6 29,-2.5 1,-0.3 30,-0.4 0.675 90.2 56.5 -58.4 -18.8 -9.0 -10.6 27.3 62 104 A D G < S+ 0 0 120 -3,-1.9 2,-0.4 27,-0.2 -1,-0.3 0.499 77.8 114.9 -97.1 -4.2 -5.8 -11.5 29.2 63 105 A K < - 0 0 113 -3,-1.6 26,-1.9 -4,-0.2 2,-0.3 -0.530 66.0-130.8 -68.8 121.9 -6.1 -15.2 28.6 64 106 A L E -F 88 0C 95 -2,-0.4 2,-0.5 24,-0.2 24,-0.3 -0.575 18.4-159.5 -77.6 132.2 -3.1 -16.4 26.5 65 107 A I E -F 87 0C 30 22,-2.8 22,-2.6 -2,-0.3 2,-0.3 -0.958 4.1-156.3-113.7 125.4 -4.0 -18.6 23.5 66 108 A T + 0 0 107 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.720 19.2 163.5 -99.5 151.9 -1.3 -20.8 21.9 67 109 A Y - 0 0 9 16,-0.4 2,-0.2 -2,-0.3 19,-0.1 -0.961 14.6-153.6-158.9 163.0 -1.4 -22.0 18.3 68 110 A T > - 0 0 87 -2,-0.3 3,-2.0 16,-0.0 4,-0.4 -0.597 42.6 -58.4-134.0-166.7 1.0 -23.5 15.7 69 111 A S G > S+ 0 0 105 1,-0.3 3,-1.6 -2,-0.2 14,-0.0 0.836 123.3 52.9 -43.7 -51.5 1.9 -24.1 12.1 70 112 A D G 3 S+ 0 0 114 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.547 99.0 65.3 -74.0 -5.9 -1.3 -25.8 11.0 71 113 A D G < S+ 0 0 37 -3,-2.0 2,-1.1 1,-0.1 -1,-0.3 0.551 82.3 83.7 -86.2 -12.5 -3.5 -23.0 12.4 72 114 A I < + 0 0 61 -3,-1.6 -1,-0.1 -4,-0.4 3,-0.1 -0.778 48.1 132.3 -95.5 94.4 -2.1 -20.6 9.9 73 115 A R + 0 0 120 -2,-1.1 2,-0.3 67,-0.1 -1,-0.2 0.293 63.2 30.5-123.5 -0.9 -4.3 -21.3 6.8 74 116 A S S S- 0 0 20 -3,-0.2 29,-0.2 66,-0.1 2,-0.2 -0.908 106.4 -49.5-154.3 173.0 -5.4 -17.9 5.7 75 117 A I + 0 0 81 -2,-0.3 27,-2.8 27,-0.1 28,-0.1 -0.378 61.2 160.6 -59.1 119.2 -4.2 -14.2 5.5 76 118 A S > + 0 0 8 25,-0.3 4,-2.0 26,-0.2 5,-0.3 -0.571 13.3 174.0-147.5 70.8 -3.1 -13.5 9.1 77 119 A P T 4 S+ 0 0 44 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.750 84.7 29.9 -59.4 -29.9 -0.7 -10.5 9.2 78 120 A V T >> S+ 0 0 21 2,-0.1 3,-1.4 17,-0.1 4,-0.7 0.888 114.9 55.3 -95.2 -52.6 -0.6 -10.5 13.0 79 121 A A H >> S+ 0 0 0 1,-0.3 3,-0.8 2,-0.2 4,-0.5 0.810 103.5 57.1 -56.7 -34.5 -1.0 -14.1 14.1 80 122 A Q H 3< S+ 0 0 102 -4,-2.0 3,-0.4 1,-0.2 -1,-0.3 0.822 104.4 54.7 -64.2 -29.7 1.9 -15.2 11.9 81 123 A Q H <4 S+ 0 0 130 -3,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.645 116.3 35.6 -73.5 -18.4 4.2 -12.7 13.8 82 124 A H H XX S+ 0 0 69 -3,-0.8 4,-2.4 -4,-0.7 3,-1.7 0.253 75.4 113.1-125.2 9.4 3.3 -14.2 17.2 83 125 A V T 3< S+ 0 0 39 -4,-0.5 -16,-0.4 -3,-0.4 -1,-0.1 0.766 78.3 57.4 -55.4 -28.0 2.9 -18.0 16.6 84 126 A Q T 34 S+ 0 0 190 -4,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.641 120.1 26.0 -80.7 -16.4 6.0 -18.6 18.8 85 127 A T T <4 S- 0 0 95 -3,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.587 103.7-127.4-116.1 -20.8 4.6 -16.8 21.9 86 128 A G < - 0 0 3 -4,-2.4 2,-0.3 -7,-0.2 -20,-0.2 -0.248 21.6-103.9 84.6 174.3 0.8 -17.2 21.5 87 129 A M E -F 65 0C 0 -22,-2.6 -22,-2.8 -2,-0.1 2,-0.1 -0.994 22.6-119.5-138.0 142.7 -1.6 -14.3 21.6 88 130 A T E > -F 64 0C 29 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.369 33.4-108.3 -72.3 159.4 -4.1 -13.2 24.3 89 131 A I H > S+ 0 0 0 -26,-1.9 4,-2.5 -29,-0.5 -28,-0.2 0.910 123.6 52.7 -51.5 -44.8 -7.8 -13.1 23.6 90 132 A G H > S+ 0 0 12 -29,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.916 109.1 48.1 -57.0 -46.6 -7.5 -9.2 23.6 91 133 A Q H > S+ 0 0 90 -30,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.868 111.1 51.6 -60.2 -40.1 -4.7 -9.4 21.1 92 134 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.892 109.4 48.7 -66.5 -42.0 -6.7 -11.8 18.9 93 135 A C H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 5,-0.3 0.935 111.5 50.9 -60.9 -47.4 -9.7 -9.4 19.0 94 136 A D H X S+ 0 0 35 -4,-2.5 4,-2.8 1,-0.2 5,-0.4 0.954 114.3 43.3 -52.0 -53.9 -7.4 -6.5 18.0 95 137 A A H X S+ 0 0 0 -4,-2.7 6,-2.0 1,-0.2 4,-1.7 0.880 111.0 54.4 -61.5 -43.1 -5.9 -8.5 15.1 96 138 A A H < S+ 0 0 0 -4,-2.7 4,-0.2 4,-0.3 -1,-0.2 0.903 120.9 29.8 -61.8 -43.9 -9.3 -9.8 13.9 97 139 A I H < S+ 0 0 0 -4,-2.2 109,-0.3 -5,-0.2 -2,-0.2 0.953 126.2 38.4 -80.1 -54.6 -10.8 -6.4 13.6 98 140 A R H < S+ 0 0 34 -4,-2.8 88,-2.0 -5,-0.3 89,-0.2 0.753 134.5 20.2 -76.6 -26.8 -7.9 -4.1 12.8 99 141 A Y S < S- 0 0 89 -4,-1.7 -1,-0.2 -5,-0.4 -3,-0.2 0.271 97.2-124.1-122.7 5.0 -6.0 -6.3 10.4 100 142 A S - 0 0 1 -6,-0.2 2,-0.3 -4,-0.2 -4,-0.3 0.890 40.4-167.1 47.3 46.9 -8.8 -8.7 9.5 101 143 A D > - 0 0 0 -6,-2.0 4,-1.6 -9,-0.1 -25,-0.3 -0.486 16.4-157.9 -72.7 125.3 -6.6 -11.5 10.7 102 144 A G H > S+ 0 0 0 -27,-2.8 4,-2.2 -2,-0.3 38,-0.3 0.902 90.6 47.0 -72.3 -47.6 -7.9 -14.9 9.6 103 145 A T H > S+ 0 0 1 -29,-0.2 4,-2.6 2,-0.2 5,-0.2 0.911 110.3 54.4 -58.9 -45.5 -6.2 -17.1 12.2 104 146 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.926 108.6 49.3 -55.7 -46.3 -7.3 -14.7 15.0 105 147 A A H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -1,-0.2 0.915 110.3 50.2 -59.2 -45.7 -10.9 -15.1 13.8 106 148 A N H X S+ 0 0 9 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.900 111.0 48.9 -61.2 -40.5 -10.6 -18.9 13.8 107 149 A L H X S+ 0 0 21 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.871 110.6 50.4 -68.0 -36.8 -9.2 -18.9 17.3 108 150 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.906 109.8 51.0 -65.7 -42.3 -11.9 -16.6 18.5 109 151 A L H X S+ 0 0 0 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.944 110.3 48.9 -56.6 -49.3 -14.5 -18.9 17.0 110 152 A A H < S+ 0 0 62 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.848 109.3 53.9 -59.4 -35.2 -12.8 -21.8 18.8 111 153 A D H < S+ 0 0 44 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.882 105.7 51.1 -65.5 -40.6 -13.0 -19.8 22.0 112 154 A L H < S- 0 0 29 -4,-2.2 -2,-0.2 5,-0.2 -1,-0.2 0.874 104.2-173.3 -64.9 -37.9 -16.7 -19.3 21.6 113 155 A G < + 0 0 22 -4,-2.1 8,-0.5 4,-0.2 9,-0.2 0.010 29.7 99.2 84.6-178.2 -16.8 -23.0 21.2 114 156 A G S >> S- 0 0 53 -4,-0.2 4,-0.6 3,-0.1 3,-0.5 -0.300 75.9 -10.5 91.8-176.6 -19.5 -25.6 20.2 115 157 A P G >4>S+ 0 0 105 0, 0.0 5,-1.4 0, 0.0 3,-1.3 -0.056 122.8 25.8 -54.7 153.5 -20.3 -27.4 16.9 116 158 A G G >45S- 0 0 56 1,-0.2 3,-1.7 3,-0.2 -3,-0.0 0.796 131.0 -69.9 59.3 31.7 -18.7 -26.3 13.6 117 159 A G G <45S- 0 0 35 -3,-0.5 -1,-0.2 1,-0.3 -4,-0.2 0.727 102.9 -42.8 61.9 24.8 -15.7 -24.9 15.5 118 160 A G G 5S+ 0 0 9 -3,-1.7 4,-2.2 1,-0.2 17,-0.4 0.855 79.7 50.8 -61.6 -34.9 -19.8 -21.1 13.7 120 162 A A H > S+ 0 0 37 -8,-0.5 4,-1.9 -6,-0.5 -2,-0.2 0.879 112.1 53.1 -63.2 -40.3 -22.5 -20.4 18.5 122 164 A F H X S+ 0 0 0 -4,-2.7 4,-1.6 2,-0.2 -2,-0.2 0.930 110.7 46.1 -59.6 -46.6 -21.5 -17.3 16.4 123 165 A T H X S+ 0 0 19 -4,-2.2 4,-2.5 13,-0.2 -2,-0.2 0.903 109.0 56.6 -61.0 -41.6 -24.8 -17.7 14.4 124 166 A G H X S+ 0 0 37 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.854 102.7 55.4 -56.8 -37.9 -26.7 -18.2 17.7 125 167 A Y H X S+ 0 0 20 -4,-1.9 4,-0.7 2,-0.2 -1,-0.2 0.924 107.9 47.6 -61.7 -46.4 -25.3 -14.8 18.8 126 168 A L H ><>S+ 0 0 0 -4,-1.6 5,-2.1 1,-0.2 3,-1.3 0.926 108.5 54.6 -60.0 -45.2 -26.7 -13.1 15.8 127 169 A R H ><5S+ 0 0 103 -4,-2.5 3,-2.1 1,-0.3 -1,-0.2 0.891 102.5 58.5 -53.8 -40.6 -30.1 -14.8 16.3 128 170 A S H 3<5S+ 0 0 85 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.735 102.6 53.8 -63.8 -22.5 -30.1 -13.4 19.9 129 171 A L T <<5S- 0 0 18 -3,-1.3 -1,-0.3 -4,-0.7 -2,-0.2 0.229 128.0 -99.7 -93.7 11.0 -29.8 -9.9 18.3 130 172 A G T < 5S+ 0 0 62 -3,-2.1 2,-0.9 1,-0.2 -3,-0.2 0.583 79.6 138.6 82.6 11.7 -33.0 -10.6 16.2 131 173 A D < + 0 0 8 -5,-2.1 -1,-0.2 1,-0.2 -2,-0.2 -0.807 14.1 161.3 -92.4 101.4 -31.0 -11.5 13.0 132 174 A T + 0 0 110 -2,-0.9 -1,-0.2 -3,-0.1 -5,-0.1 0.394 68.5 62.0 -95.7 -0.8 -32.7 -14.5 11.5 133 175 A V S S+ 0 0 45 -7,-0.1 18,-0.1 -3,-0.1 -1,-0.1 0.917 82.4 76.1 -96.4 -53.2 -31.1 -13.9 8.1 134 176 A S - 0 0 0 19,-0.1 2,-0.3 16,-0.1 18,-0.2 -0.125 54.3-175.7 -65.0 157.5 -27.3 -14.2 8.5 135 177 A R - 0 0 76 16,-2.0 2,-0.5 13,-0.1 16,-0.3 -0.948 18.5-159.8-154.0 135.0 -25.4 -17.5 8.8 136 178 A L + 0 0 7 -17,-0.4 -13,-0.2 -2,-0.3 3,-0.1 -0.988 22.1 160.8-111.8 127.0 -21.8 -18.5 9.3 137 179 A D + 0 0 57 -2,-0.5 2,-0.3 1,-0.2 -18,-0.1 0.663 57.3 26.2-117.7 -30.7 -21.2 -22.1 8.2 138 180 A A - 0 0 46 -19,-0.1 -1,-0.2 3,-0.1 2,-0.1 -0.862 69.0-117.5-135.1 167.1 -17.4 -22.4 7.8 139 181 A E - 0 0 63 -2,-0.3 -2,-0.1 1,-0.1 -37,-0.0 -0.351 54.5 -45.2 -89.7 175.5 -14.0 -20.9 9.0 140 182 A A 0 0 13 -38,-0.3 -66,-0.1 1,-0.2 -67,-0.1 -0.678 360.0 360.0 -72.4 139.1 -11.3 -19.1 7.1 141 183 A P 0 0 103 0, 0.0 -1,-0.2 0, 0.0 -67,-0.1 -0.937 360.0 360.0 -74.1 360.0 -10.2 -19.9 4.4 142 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 143 188 A D 0 0 65 0, 0.0 3,-0.1 0, 0.0 -104,-0.1 0.000 360.0 360.0 360.0 108.5 -18.2 -20.0 -1.8 144 189 A P > - 0 0 56 0, 0.0 3,-1.6 0, 0.0 93,-0.0 -0.288 360.0 -84.9 -63.3 150.1 -19.7 -19.7 -5.3 145 190 A P T 3 S+ 0 0 48 0, 0.0 3,-0.1 0, 0.0 -107,-0.1 -0.285 117.3 23.9 -52.3 137.7 -21.9 -16.7 -6.2 146 191 A G T 3 S+ 0 0 71 1,-0.3 -109,-0.1 -109,-0.2 -108,-0.0 -0.066 87.4 130.0 93.4 -32.7 -25.5 -17.3 -5.2 147 192 A D < - 0 0 51 -3,-1.6 -1,-0.3 1,-0.1 0, 0.0 -0.302 52.6-147.5 -55.3 135.0 -24.6 -19.9 -2.5 148 193 A E > + 0 0 101 -3,-0.1 3,-1.0 3,-0.1 -1,-0.1 0.602 62.4 110.6 -84.4 -13.7 -26.3 -19.0 0.7 149 194 A R T 3 S+ 0 0 120 1,-0.2 -13,-0.1 -13,-0.1 -3,-0.0 -0.359 87.3 6.9 -63.5 140.6 -23.6 -20.4 3.0 150 195 A D T 3 S+ 0 0 20 1,-0.2 -110,-2.8 -111,-0.1 -109,-0.5 0.828 102.7 135.5 58.5 37.9 -21.6 -17.7 5.0 151 196 A T E < +E 39 0B 6 -3,-1.0 -16,-2.0 -16,-0.3 2,-0.2 -0.811 30.7 173.7-117.1 156.1 -23.9 -14.9 3.8 152 197 A T E -E 38 0B 0 -114,-2.4 -114,-2.6 -2,-0.3 3,-0.1 -0.782 29.2-117.6-135.0-177.1 -25.7 -11.9 5.3 153 198 A T > - 0 0 6 -2,-0.2 4,-2.4 -116,-0.2 5,-0.3 -0.920 24.2-117.3-120.3 153.4 -27.7 -9.1 3.7 154 199 A P H > S+ 0 0 0 0, 0.0 4,-1.9 0, 0.0 -134,-0.2 0.927 118.7 51.3 -51.7 -41.7 -26.8 -5.4 3.8 155 200 A H H > S+ 0 0 48 -121,-2.8 4,-1.7 2,-0.2 5,-0.2 0.938 112.2 43.7 -58.8 -53.4 -30.1 -4.9 5.8 156 201 A A H > S+ 0 0 11 -122,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.917 114.8 46.6 -62.6 -47.8 -29.4 -7.6 8.4 157 202 A I H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.839 110.1 54.9 -69.0 -31.9 -25.7 -6.8 9.1 158 203 A A H X S+ 0 0 1 -4,-1.9 4,-2.5 -5,-0.3 -1,-0.2 0.896 108.5 47.6 -63.8 -43.0 -26.5 -3.0 9.4 159 204 A L H X S+ 0 0 62 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.847 112.1 50.6 -70.3 -33.5 -29.1 -3.7 12.1 160 205 A V H X S+ 0 0 2 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.942 112.5 45.5 -64.0 -50.0 -26.7 -6.0 13.9 161 206 A L H X>S+ 0 0 2 -4,-2.6 4,-2.7 1,-0.2 5,-0.5 0.888 109.1 57.2 -62.9 -39.6 -23.9 -3.3 13.8 162 207 A Q H X>S+ 0 0 64 -4,-2.5 4,-2.2 1,-0.2 5,-1.9 0.933 109.7 44.6 -54.4 -48.8 -26.5 -0.7 14.9 163 208 A Q H <5S+ 0 0 66 -4,-1.8 6,-1.5 3,-0.2 7,-0.4 0.893 114.8 48.6 -63.7 -40.3 -27.3 -2.7 18.0 164 209 A L H <5S+ 0 0 1 -4,-2.1 6,-0.3 5,-0.2 -2,-0.2 0.893 127.2 21.6 -68.1 -43.2 -23.6 -3.4 18.8 165 210 A V H <5S+ 0 0 9 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.850 138.9 22.6 -95.2 -44.0 -22.3 0.2 18.5 166 211 A L T <> - 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