==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-FEB-09 3G32 . COMPND 2 MOLECULE: BETA-LACTAMASE CTX-M-9A; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR Y.CHEN,B.K.SHOICHET . 524 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21626.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 372 71.0 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 . 80 15.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 8 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 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 0 0 0 0 0 0 4 2 7 3 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 2 0 2 3 0 1 2 2 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 . 4 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 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 26 A T 0 0 93 0, 0.0 2,-0.1 0, 0.0 414,-0.1 0.000 360.0 360.0 360.0 129.9 18.5 74.3 1.2 2 27 A S > - 0 0 47 1,-0.1 4,-2.0 411,-0.1 5,-0.1 -0.460 360.0-109.8 -95.6 168.7 20.5 71.1 1.5 3 28 A A H > S+ 0 0 51 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.889 122.1 51.4 -62.7 -41.1 20.9 68.1 -0.9 4 29 A V H > S+ 0 0 24 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.919 108.8 51.1 -62.0 -43.7 18.8 66.0 1.5 5 30 A Q H > S+ 0 0 59 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.866 109.9 50.3 -61.3 -36.7 16.1 68.6 1.5 6 31 A Q H X S+ 0 0 103 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.870 109.8 49.4 -71.5 -36.1 16.1 68.6 -2.3 7 32 A K H X S+ 0 0 114 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.915 111.8 49.4 -65.4 -41.9 15.8 64.8 -2.4 8 33 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.885 109.0 53.2 -63.7 -38.1 12.9 65.1 0.1 9 34 A A H X S+ 0 0 34 -4,-2.1 4,-2.5 2,-0.2 -1,-0.2 0.895 108.8 49.0 -62.4 -40.4 11.3 67.8 -2.2 10 35 A A H X S+ 0 0 54 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.898 111.0 50.0 -67.9 -40.0 11.6 65.5 -5.2 11 36 A L H X S+ 0 0 27 -4,-2.2 4,-1.1 2,-0.2 -2,-0.2 0.947 111.8 48.8 -59.9 -48.4 10.0 62.6 -3.2 12 37 A E H >X S+ 0 0 18 -4,-2.6 4,-1.0 1,-0.2 3,-0.7 0.918 108.7 52.9 -57.2 -46.2 7.2 65.0 -2.1 13 38 A K H 3< S+ 0 0 182 -4,-2.5 3,-0.5 1,-0.3 -1,-0.2 0.901 112.1 44.7 -59.5 -41.9 6.6 66.2 -5.7 14 39 A S H 3< S+ 0 0 107 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.651 107.4 61.4 -74.0 -17.3 6.2 62.6 -7.0 15 40 A S H << S- 0 0 10 -4,-1.1 -1,-0.2 -3,-0.7 -2,-0.2 0.702 95.2-136.7 -83.6 -24.5 4.0 61.6 -4.0 16 41 A G S < S+ 0 0 57 -4,-1.0 -3,-0.1 -3,-0.5 2,-0.1 0.245 74.1 78.8 83.4 -11.2 1.2 64.1 -4.8 17 42 A G S S- 0 0 17 -5,-0.4 2,-0.5 222,-0.1 -1,-0.3 -0.181 87.9 -84.1-112.1-159.3 0.9 65.0 -1.1 18 43 A R E -A 238 0A 69 220,-3.0 220,-2.0 -3,-0.1 2,-0.4 -0.977 38.7-161.4-120.4 125.7 2.6 67.1 1.6 19 44 A L E -A 237 0A 0 -2,-0.5 2,-0.4 218,-0.2 218,-0.2 -0.877 7.7-171.2-114.1 135.8 5.6 65.6 3.5 20 45 A G E +A 236 0A 0 216,-3.0 216,-3.0 -2,-0.4 2,-0.4 -0.997 10.2 177.3-126.9 131.9 7.1 66.7 6.8 21 46 A V E +AB 235 34A 0 13,-2.6 13,-2.7 -2,-0.4 2,-0.3 -0.992 11.0 177.3-135.6 137.4 10.4 65.4 8.1 22 47 A A E -AB 234 33A 0 212,-2.0 212,-2.6 -2,-0.4 2,-0.4 -0.946 6.3-176.9-139.3 125.5 12.5 66.1 11.2 23 48 A L E -AB 233 32A 6 9,-2.6 9,-1.5 -2,-0.3 2,-0.5 -0.953 7.9-169.6-113.8 134.4 15.7 64.3 12.1 24 49 A I E -AB 232 31A 2 208,-2.6 208,-2.4 -2,-0.4 2,-0.7 -0.994 8.2-160.4-116.4 122.5 17.8 64.8 15.2 25 50 A D E >>> -AB 231 30A 5 5,-2.5 4,-2.0 -2,-0.5 3,-1.3 -0.905 2.7-161.3 -98.2 110.4 21.2 63.0 15.0 26 51 A T T 345S+ 0 0 25 204,-2.1 205,-0.1 -2,-0.7 -1,-0.1 0.535 80.5 80.7 -74.0 -3.5 22.3 62.7 18.7 27 52 A A T 345S- 0 0 59 202,-0.3 -1,-0.2 203,-0.2 204,-0.1 0.846 125.4 -3.9 -62.4 -34.4 25.9 62.2 17.5 28 53 A D T <45S- 0 0 93 -3,-1.3 -2,-0.2 2,-0.1 -1,-0.1 0.307 95.4-116.2-140.2 0.4 26.2 66.0 17.1 29 54 A N T <5 + 0 0 89 -4,-2.0 -3,-0.2 1,-0.2 2,-0.1 0.602 65.4 147.5 63.9 16.9 22.6 67.2 17.9 30 55 A T E < -B 25 0A 75 -5,-0.7 -5,-2.5 -6,-0.1 2,-0.4 -0.364 34.5-143.7 -77.9 161.6 22.2 68.5 14.3 31 56 A Q E -B 24 0A 86 -7,-0.2 2,-0.5 -3,-0.1 -7,-0.2 -0.948 14.9-157.8-132.7 143.2 18.9 68.5 12.6 32 57 A V E -B 23 0A 36 -9,-1.5 -9,-2.6 -2,-0.4 2,-0.4 -0.997 24.4-175.0-116.8 124.5 17.5 67.9 9.1 33 59 A L E -B 22 0A 28 -2,-0.5 2,-0.4 -11,-0.2 -11,-0.2 -0.950 19.2-179.9-122.3 139.9 14.1 69.5 8.6 34 60 A Y E S-B 21 0A 27 -13,-2.7 -13,-2.6 -2,-0.4 4,-0.1 -0.949 90.6 -17.3-135.3 117.1 11.7 69.4 5.7 35 61 A R S > S+ 0 0 89 -2,-0.4 3,-1.5 -15,-0.2 123,-0.1 0.883 90.9 162.9 50.1 40.2 8.5 71.5 6.4 36 62 A G T 3 + 0 0 5 1,-0.3 122,-2.5 121,-0.1 123,-0.4 0.689 66.6 41.9 -65.1 -21.2 9.7 71.2 9.9 37 63 A D T 3 S+ 0 0 102 120,-0.1 2,-0.3 119,-0.1 -1,-0.3 0.197 91.4 103.6-113.3 13.1 7.5 74.0 11.2 38 64 A E S < S- 0 0 67 -3,-1.5 2,-0.2 -4,-0.1 120,-0.1 -0.731 74.3-113.6 -91.0 146.1 4.3 73.2 9.3 39 65 A R + 0 0 94 -2,-0.3 117,-0.2 117,-0.2 110,-0.2 -0.574 34.3 179.0 -81.4 142.1 1.5 71.5 11.2 40 66 A F E -E 155 0B 1 115,-2.4 115,-1.8 -2,-0.2 2,-0.3 -0.980 38.2 -99.7-135.6 148.6 0.4 68.0 10.4 41 67 A P E -E 154 0B 11 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.542 29.8-154.3 -68.4 129.0 -2.4 65.8 11.9 42 68 A M > + 0 0 0 111,-2.4 3,-1.9 -2,-0.3 112,-0.1 0.805 22.2 174.7 -73.9 -33.4 -0.7 63.5 14.3 43 69 A C G > S- 0 0 0 110,-0.5 3,-2.0 100,-0.5 -1,-0.2 -0.263 72.5 -10.3 48.9-139.2 -3.2 60.6 14.2 44 70 A S G > S+ 0 0 7 167,-0.3 3,-1.8 1,-0.3 4,-0.3 0.581 119.9 82.3 -69.6 -7.0 -2.0 57.7 16.3 45 71 A T G X S+ 0 0 0 -3,-1.9 3,-1.4 1,-0.3 4,-0.5 0.799 80.2 70.8 -63.7 -20.7 1.5 59.1 16.8 46 72 A S G <> S+ 0 0 1 -3,-2.0 4,-1.7 1,-0.2 3,-0.4 0.685 76.9 80.0 -64.8 -17.8 -0.2 61.1 19.6 47 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.7 1,-0.2 -1,-0.2 0.795 84.0 62.2 -60.6 -29.4 -0.4 57.8 21.5 48 74 A V H <> S+ 0 0 3 -3,-1.4 4,-2.5 -4,-0.3 -1,-0.2 0.929 103.3 47.5 -61.9 -44.9 3.3 58.3 22.5 49 75 A M H > S+ 0 0 1 -4,-0.5 4,-2.0 -3,-0.4 -2,-0.2 0.910 113.8 47.7 -63.3 -41.3 2.5 61.5 24.3 50 76 A A H X S+ 0 0 0 -4,-1.7 4,-1.8 2,-0.2 -2,-0.2 0.932 113.3 46.2 -66.3 -46.4 -0.5 59.9 26.2 51 77 A A H X S+ 0 0 0 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.915 113.2 50.8 -62.2 -41.3 1.5 56.8 27.2 52 78 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.870 106.7 54.6 -63.6 -36.8 4.4 59.0 28.3 53 79 A A H X S+ 0 0 3 -4,-2.0 4,-2.0 2,-0.2 -1,-0.2 0.884 109.3 47.0 -65.5 -38.2 2.0 61.2 30.4 54 80 A V H X S+ 0 0 0 -4,-1.8 4,-2.1 2,-0.2 -2,-0.2 0.899 109.8 53.9 -70.3 -40.6 0.7 58.1 32.2 55 81 A L H X S+ 0 0 1 -4,-2.5 4,-0.7 2,-0.2 -2,-0.2 0.924 107.3 51.7 -56.3 -43.1 4.3 56.9 32.8 56 82 A K H >< S+ 0 0 67 -4,-2.5 3,-1.4 1,-0.2 4,-0.4 0.937 107.9 51.3 -60.0 -45.4 5.1 60.3 34.3 57 83 A Q H >< S+ 0 0 54 -4,-2.0 3,-1.5 1,-0.3 4,-0.5 0.880 103.0 60.8 -56.0 -37.8 2.1 59.9 36.6 58 84 A S H 3< S+ 0 0 9 -4,-2.1 -1,-0.3 1,-0.3 3,-0.3 0.675 86.2 75.7 -68.0 -15.5 3.5 56.5 37.6 59 85 A E T << S+ 0 0 68 -3,-1.4 -1,-0.3 -4,-0.7 3,-0.2 0.783 107.2 32.4 -65.5 -26.7 6.6 58.1 39.0 60 86 A T S < S+ 0 0 130 -3,-1.5 2,-0.3 -4,-0.4 -1,-0.2 0.373 122.3 52.0-111.1 2.0 4.6 59.2 42.0 61 87 A Q > - 0 0 88 -4,-0.5 3,-2.1 -3,-0.3 4,-0.3 -0.785 66.1-170.2-137.2 91.8 2.3 56.2 42.1 62 88 A K T 3 S+ 0 0 185 -2,-0.3 3,-0.3 1,-0.3 -1,-0.1 0.792 88.0 43.1 -50.0 -38.1 4.4 53.0 42.0 63 89 A Q T > S+ 0 0 111 1,-0.2 3,-1.6 2,-0.1 -1,-0.3 0.360 81.1 105.8 -94.3 5.6 1.4 50.8 41.4 64 90 A L G X S+ 0 0 3 -3,-2.1 3,-2.1 1,-0.3 29,-0.5 0.869 74.0 57.8 -57.3 -42.1 -0.4 53.0 38.8 65 91 A L G 3 S+ 0 0 29 -4,-0.3 29,-2.6 -3,-0.3 30,-0.4 0.695 104.5 54.4 -65.6 -15.9 0.4 50.7 35.8 66 92 A N G < S+ 0 0 94 -3,-1.6 -1,-0.3 27,-0.2 -2,-0.2 0.412 80.6 119.9 -93.7 1.5 -1.4 47.9 37.6 67 93 A Q < - 0 0 78 -3,-2.1 26,-1.3 -4,-0.3 2,-0.1 -0.486 63.2-127.4 -70.3 126.7 -4.6 49.9 38.1 68 94 A P E -F 92 0C 83 0, 0.0 2,-0.4 0, 0.0 24,-0.2 -0.471 20.0-164.8 -77.2 149.8 -7.6 48.3 36.4 69 95 A V E -F 91 0C 29 22,-1.8 22,-2.1 -2,-0.1 2,-0.2 -1.000 22.9-120.8-132.9 128.5 -9.8 50.1 33.9 70 96 A E E -F 90 0C 121 -2,-0.4 2,-0.6 20,-0.2 20,-0.2 -0.500 18.6-155.7 -72.4 134.6 -13.2 48.8 32.9 71 97 A I E -F 89 0C 0 18,-2.5 17,-2.7 15,-0.4 18,-0.6 -0.966 15.7-172.8-111.9 114.8 -13.8 48.1 29.2 72 98 A K >> - 0 0 82 -2,-0.6 3,-1.9 15,-0.2 4,-0.6 -0.738 37.2-113.4-106.5 154.8 -17.5 48.3 28.3 73 99 A P G >4 S+ 0 0 76 0, 0.0 3,-1.2 0, 0.0 -1,-0.1 0.881 118.4 57.9 -51.8 -38.0 -19.1 47.4 24.9 74 100 A A G 34 S+ 0 0 96 1,-0.2 -3,-0.0 -3,-0.0 0, 0.0 0.674 96.6 64.8 -66.0 -18.1 -20.0 51.0 24.5 75 101 A D G <4 S+ 0 0 47 -3,-1.9 -1,-0.2 2,-0.0 2,-0.1 0.702 75.1 108.1 -79.0 -21.2 -16.3 52.0 24.8 76 102 A L << + 0 0 56 -3,-1.2 2,-0.1 -4,-0.6 4,-0.0 -0.361 45.3 177.5 -64.9 131.8 -15.3 50.2 21.6 77 103 A V - 0 0 45 -2,-0.1 3,-0.2 2,-0.1 -1,-0.1 0.055 49.2 -56.8-109.2-136.8 -14.4 52.5 18.7 78 104 A N S S+ 0 0 100 1,-0.3 2,-0.2 -2,-0.1 -2,-0.1 0.486 120.9 28.5 -97.3 -5.0 -13.1 51.8 15.2 79 105 A Y + 0 0 125 1,-0.0 27,-3.0 0, 0.0 28,-0.6 -0.703 63.1 147.5-159.3 99.5 -9.9 49.9 15.8 80 106 A N > + 0 0 18 25,-0.2 4,-2.1 -2,-0.2 5,-0.2 -0.406 1.3 156.1-138.3 53.9 -9.7 47.8 18.9 81 107 A P T 4 S+ 0 0 35 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.775 86.4 25.8 -60.8 -28.1 -7.6 44.6 18.3 82 108 A I T >4 S+ 0 0 26 -3,-0.1 3,-1.7 2,-0.1 4,-0.4 0.854 118.5 54.9 -98.4 -49.1 -6.8 44.3 22.0 83 109 A A G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.816 97.4 65.2 -58.3 -32.9 -9.6 46.0 23.8 84 110 A E G >< S+ 0 0 114 -4,-2.1 3,-0.6 1,-0.3 -1,-0.3 0.787 96.5 58.7 -62.2 -25.2 -12.3 43.8 22.1 85 111 A K G < S+ 0 0 144 -3,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.689 110.1 43.2 -71.8 -18.8 -10.8 40.8 23.9 86 112 A H G X S+ 0 0 54 -3,-1.7 3,-2.0 -4,-0.4 -15,-0.4 0.215 75.2 139.9-118.7 12.1 -11.5 42.5 27.3 87 113 A V T < S+ 0 0 46 -3,-0.6 -15,-0.2 -4,-0.3 3,-0.1 -0.311 76.6 21.2 -60.7 141.9 -15.0 43.9 27.0 88 114 A N T 3 S+ 0 0 115 -17,-2.7 -1,-0.3 1,-0.3 2,-0.2 0.544 125.2 66.2 67.7 11.1 -17.0 43.5 30.1 89 115 A G E < S-F 71 0C 30 -3,-2.0 -18,-2.5 -18,-0.6 -1,-0.3 -0.414 85.8 -94.7-129.6-151.1 -13.7 43.0 32.0 90 116 A T E -F 70 0C 69 -20,-0.2 2,-0.3 -2,-0.2 -20,-0.2 -0.929 16.5-159.3-134.1 157.8 -10.8 45.2 32.8 91 117 A M E -F 69 0C 0 -22,-2.1 -22,-1.8 -2,-0.3 2,-0.1 -0.986 26.5-121.8-128.7 143.2 -7.3 46.1 31.5 92 118 A T E > -F 68 0C 32 -2,-0.3 4,-2.7 -24,-0.2 5,-0.2 -0.381 29.1-107.8 -74.2 163.8 -4.5 47.6 33.5 93 119 A L H > S+ 0 0 0 -26,-1.3 4,-2.3 -29,-0.5 -27,-0.2 0.858 123.3 53.0 -61.2 -32.6 -2.9 50.9 32.6 94 120 A A H > S+ 0 0 26 -29,-2.6 4,-2.7 2,-0.2 5,-0.2 0.936 109.4 48.1 -63.4 -46.2 0.2 49.0 31.5 95 121 A E H > S+ 0 0 85 -30,-0.4 4,-2.4 1,-0.2 -2,-0.2 0.894 113.2 48.2 -61.9 -40.0 -1.9 46.7 29.3 96 122 A L H X S+ 0 0 0 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.890 111.2 50.0 -67.4 -40.1 -3.7 49.8 27.8 97 123 A S H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.2 5,-0.3 0.932 113.1 45.9 -64.0 -45.3 -0.3 51.6 27.2 98 124 A A H X>S+ 0 0 21 -4,-2.7 4,-2.9 2,-0.2 5,-0.5 0.905 113.6 49.4 -64.1 -41.3 1.1 48.5 25.5 99 125 A A H X5S+ 0 0 4 -4,-2.4 6,-1.9 -5,-0.2 4,-1.5 0.927 113.4 46.1 -64.6 -44.8 -2.1 48.0 23.4 100 126 A A H X5S+ 0 0 0 -4,-2.6 4,-0.8 4,-0.3 -2,-0.2 0.941 121.9 35.8 -60.4 -49.4 -2.1 51.7 22.3 101 127 A L H <5S+ 0 0 2 -4,-2.6 108,-0.2 -5,-0.2 -2,-0.2 0.921 126.1 33.7 -75.7 -44.4 1.6 51.8 21.5 102 128 A Q H <5S+ 0 0 36 -4,-2.9 87,-2.2 -5,-0.3 88,-0.3 0.727 134.8 22.3 -91.3 -22.7 2.3 48.3 20.0 103 129 A Y H < - 0 0 0 -6,-1.9 4,-1.8 1,-0.2 -25,-0.2 -0.512 16.6-160.9 -69.5 119.7 -5.6 50.2 19.7 106 132 A N H > S+ 0 0 10 -27,-3.0 4,-1.9 -2,-0.4 34,-0.3 0.817 89.2 53.7 -76.9 -31.7 -7.9 53.3 19.7 107 133 A T H > S+ 0 0 0 -28,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.924 107.8 52.7 -65.2 -43.0 -10.0 52.2 22.6 108 134 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.928 106.9 52.5 -58.5 -44.1 -6.9 51.8 24.7 109 135 A M H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -1,-0.2 0.915 104.8 55.4 -57.3 -44.3 -5.9 55.4 23.7 110 136 A N H X S+ 0 0 31 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.876 106.6 51.0 -59.4 -35.0 -9.3 56.7 24.9 111 137 A K H X S+ 0 0 38 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.892 109.8 49.5 -69.2 -37.4 -8.6 55.1 28.3 112 138 A L H X S+ 0 0 0 -4,-2.0 4,-1.0 2,-0.2 -2,-0.2 0.931 110.8 50.3 -63.0 -44.5 -5.2 56.8 28.5 113 139 A I H ><>S+ 0 0 3 -4,-2.8 5,-2.7 1,-0.2 3,-0.8 0.925 110.4 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16.3-168.6-142.3 130.3 31.3 73.2 -6.6 399 162 B L + 0 0 3 -2,-0.3 -13,-0.3 -17,-0.3 -14,-0.1 -0.984 18.6 159.7-110.9 128.5 28.9 75.3 -8.6 400 163 B D + 0 0 58 -2,-0.5 2,-0.3 1,-0.1 -17,-0.2 0.649 54.9 35.8-118.4 -29.6 25.3 74.5 -7.7 401 164 B R - 0 0 34 -19,-0.1 -1,-0.1 -20,-0.1 2,-0.1 -0.815 67.6-121.1-130.3 165.1 23.2 77.5 -8.8 402 165 B T > - 0 0 62 -2,-0.3 4,-2.0 1,-0.1 5,-0.2 -0.325 57.9 -38.1 -89.0 179.0 22.9 80.1 -11.5 403 166 B E T 4 S+ 0 0 3 -34,-0.3 -1,-0.1 1,-0.3 0, 0.0 -0.673 118.6 15.2 -76.5 141.2 23.0 83.9 -11.1 404 167 B P T >4 S+ 0 0 52 0, 0.0 3,-1.8 0, 0.0 -1,-0.3 -0.998 121.6 54.4 -93.9 -3.4 21.8 85.6 -8.9 405 168 B T G >4 S+ 0 0 68 1,-0.3 3,-1.7 2,-0.2 -2,-0.2 0.721 90.3 75.6 -69.4 -18.1 21.1 82.9 -6.3 406 169 B L G 3< S+ 0 0 1 -4,-2.0 -100,-0.5 1,-0.3 3,-0.3 0.646 90.8 62.5 -63.8 -10.4 24.7 81.6 -6.3 407 170 B N G < + 0 0 14 -3,-1.8 69,-2.2 -5,-0.2 -1,-0.3 0.244 64.3 106.6 -97.7 10.6 25.5 84.8 -4.2 408 171 B T < - 0 0 33 -3,-1.7 -1,-0.2 67,-0.2 -2,-0.1 0.822 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