==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 16-FEB-06 2G2U . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR K.A.REYNOLDS,J.M.THOMSON,K.D.CORBETT,C.R.BETHEL,J.M.BERGER, . 430 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16805.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 281 65.3 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 . 92 21.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 7 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 46 10.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 112 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 1 2 0 2 0 1 2 2 1 1 0 0 1 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 . 3 3 1 1 0 3 3 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 1 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 S 0 0 138 0, 0.0 6,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.4 -41.6 65.2 5.7 2 27 A P - 0 0 34 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.220 360.0-105.3 -64.5 154.9 -40.5 66.0 9.2 3 28 A Q > - 0 0 107 1,-0.1 4,-2.9 258,-0.1 5,-0.2 -0.338 41.8-100.0 -64.9 155.6 -36.8 66.3 10.1 4 29 A P H > S+ 0 0 15 0, 0.0 4,-2.4 0, 0.0 5,-0.1 0.882 123.3 43.7 -47.3 -51.5 -35.5 63.3 12.1 5 30 A L H > S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.856 113.3 52.4 -68.2 -32.1 -35.6 65.0 15.5 6 31 A E H > S+ 0 0 95 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.925 110.2 48.7 -63.1 -44.8 -39.0 66.4 14.7 7 32 A Q H X S+ 0 0 27 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.913 109.9 52.2 -62.3 -39.8 -40.2 62.9 13.8 8 33 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.920 108.9 48.6 -62.1 -45.4 -38.8 61.5 17.0 9 34 A K H X S+ 0 0 122 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.906 112.5 49.7 -62.4 -40.1 -40.6 64.2 19.2 10 35 A L H X S+ 0 0 78 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.930 111.3 49.7 -60.6 -44.8 -43.8 63.3 17.3 11 36 A S H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 6,-0.3 0.904 109.9 49.1 -63.2 -43.0 -43.2 59.6 17.9 12 37 A E H X>S+ 0 0 23 -4,-2.8 4,-1.4 1,-0.2 5,-1.0 0.917 113.5 47.4 -63.7 -39.9 -42.6 60.1 21.6 13 38 A S H <5S+ 0 0 96 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.920 116.0 44.2 -64.8 -42.8 -45.8 62.2 21.9 14 39 A Q H <5S+ 0 0 108 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.848 123.3 35.3 -73.4 -35.6 -47.9 59.7 20.0 15 40 A L H <5S- 0 0 6 -4,-2.6 228,-0.4 -5,-0.2 -1,-0.2 0.572 94.5-134.5 -88.4 -15.3 -46.5 56.6 21.7 16 41 A S T <5S+ 0 0 92 -4,-1.4 -3,-0.2 -5,-0.2 2,-0.2 0.862 72.0 116.4 51.3 37.8 -46.1 58.1 25.2 17 42 A G S -A 232 0A 35 5,-2.8 4,-2.1 -2,-0.4 207,-0.2 -0.581 24.2-147.5 -68.9 128.5 -20.9 57.9 9.7 26 51 A L T 4 S+ 0 0 22 205,-2.4 -1,-0.2 -2,-0.4 206,-0.1 0.930 91.1 44.7 -67.5 -42.8 -19.5 54.5 9.1 27 52 A A T 4 S+ 0 0 85 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.948 128.1 23.8 -66.9 -49.5 -16.1 55.5 7.8 28 53 A S T 4 S- 0 0 60 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.638 91.5-130.7 -94.8 -22.9 -15.2 58.2 10.4 29 54 A G < + 0 0 18 -4,-2.1 -3,-0.1 1,-0.3 2,-0.1 0.449 52.4 154.4 78.5 4.1 -17.4 57.2 13.4 30 55 A R - 0 0 186 -6,-0.1 -5,-2.8 1,-0.1 2,-0.6 -0.354 47.4-122.3 -65.0 136.1 -18.7 60.8 13.6 31 56 A T E +B 24 0A 81 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.745 32.3 176.3 -81.6 122.5 -22.1 61.2 15.2 32 57 A L E + 0 0 80 -9,-2.8 2,-0.3 -2,-0.6 -8,-0.2 0.811 67.0 6.8 -97.2 -39.6 -24.4 62.9 12.8 33 58 A T E +B 23 0A 30 -10,-1.6 -10,-2.4 -29,-0.0 -1,-0.4 -0.989 69.2 179.8-144.7 146.1 -27.7 62.9 14.7 34 59 A A E +B 22 0A 43 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.999 12.1 176.8-148.7 147.5 -28.5 61.8 18.2 35 60 A W E S-B 21 0A 50 -14,-2.5 -14,-2.8 -2,-0.3 4,-0.1 -0.938 81.1 -15.1-153.9 127.6 -31.4 61.6 20.6 36 61 A R S > S+ 0 0 64 -2,-0.3 3,-1.7 -16,-0.2 123,-0.1 0.855 83.3 161.0 47.8 39.5 -31.3 60.2 24.2 37 62 A A T 3 + 0 0 17 1,-0.3 122,-2.5 121,-0.1 123,-0.4 0.704 66.8 44.5 -69.9 -21.4 -28.0 58.8 23.1 38 63 A D T 3 S+ 0 0 137 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.309 91.3 102.5-104.3 10.1 -26.7 58.2 26.6 39 64 A E S < S- 0 0 63 -3,-1.7 2,-0.3 -4,-0.1 120,-0.1 -0.652 75.1-111.3 -91.1 149.5 -29.9 56.7 28.0 40 65 A R + 0 0 89 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.590 35.2 177.6 -83.0 140.9 -30.2 52.9 28.5 41 66 A F E -E 156 0B 0 115,-2.6 115,-2.3 -2,-0.3 2,-0.1 -0.992 38.4 -99.5-134.4 144.4 -32.5 50.8 26.5 42 67 A P E -E 155 0B 16 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.406 26.8-150.5 -58.5 133.0 -33.1 47.0 26.5 43 68 A M > + 0 0 3 111,-2.3 3,-1.9 1,-0.1 112,-0.1 0.814 25.4 176.0 -73.1 -33.6 -31.1 45.5 23.7 44 69 A M G > S- 0 0 0 110,-0.5 3,-2.0 100,-0.4 4,-0.2 -0.252 72.1 -15.8 50.7-145.7 -33.5 42.5 23.1 45 70 A S G > S+ 0 0 3 1,-0.3 3,-2.0 167,-0.3 -1,-0.3 0.613 121.6 85.0 -66.6 -7.7 -32.4 40.5 20.1 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.5 0.774 76.5 72.0 -64.8 -18.0 -30.1 43.3 18.9 47 72 A F H <> S+ 0 0 1 -3,-2.0 4,-2.3 1,-0.3 3,-0.5 0.734 77.3 79.8 -65.2 -19.6 -27.5 41.8 21.3 48 73 A K H <> S+ 0 0 0 -3,-2.0 4,-2.4 1,-0.3 -1,-0.3 0.716 84.0 59.3 -66.3 -21.1 -27.1 38.9 19.0 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.2 -1,-0.3 0.912 108.7 44.9 -68.4 -43.4 -24.8 40.9 16.6 50 75 A V H X S+ 0 0 1 -4,-0.5 4,-2.2 -3,-0.5 -2,-0.2 0.923 111.6 54.3 -62.4 -44.5 -22.4 41.4 19.6 51 76 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.939 110.8 43.3 -54.7 -52.2 -22.8 37.7 20.5 52 77 A a H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.807 108.8 59.5 -72.0 -23.6 -21.8 36.5 17.0 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.915 107.0 47.5 -59.5 -42.3 -19.0 39.1 17.0 54 79 A A H X S+ 0 0 5 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.881 110.9 51.1 -68.8 -36.8 -17.6 37.3 20.1 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.935 110.6 48.4 -64.5 -45.6 -18.0 33.9 18.4 56 81 A L H X S+ 0 0 2 -4,-2.5 4,-2.9 1,-0.2 -2,-0.2 0.830 105.3 58.3 -66.0 -33.4 -16.2 35.1 15.3 57 82 A A H X S+ 0 0 25 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.893 107.0 48.7 -60.2 -37.3 -13.4 36.6 17.5 58 83 A R H <>S+ 0 0 83 -4,-1.6 5,-2.9 2,-0.2 6,-0.8 0.885 109.9 51.9 -68.9 -40.1 -12.9 33.0 18.9 59 84 A V H ><5S+ 0 0 39 -4,-2.0 3,-1.6 4,-0.3 -2,-0.2 0.950 108.4 50.6 -57.5 -49.5 -12.9 31.7 15.3 60 85 A D H 3<5S+ 0 0 64 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.845 110.0 50.8 -56.8 -35.6 -10.2 34.2 14.3 61 86 A A T 3<5S- 0 0 69 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.510 117.3-113.0 -83.2 -5.0 -8.1 33.1 17.4 62 87 A G T < 5S+ 0 0 53 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.653 90.6 110.8 80.4 18.3 -8.4 29.4 16.5 63 88 A D S - 0 0 87 -2,-0.3 3,-1.7 1,-0.1 29,-0.4 -0.999 17.6-141.3-132.8 134.0 -14.9 26.8 14.2 66 91 A L T 3 S+ 0 0 28 -2,-0.4 29,-2.7 1,-0.3 30,-0.4 0.776 105.8 57.0 -61.6 -23.9 -18.1 27.7 12.4 67 92 A E T 3 S+ 0 0 151 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.516 77.8 119.8 -84.7 -5.2 -18.3 24.1 11.2 68 93 A R < - 0 0 92 -3,-1.7 26,-2.0 25,-0.1 2,-0.4 -0.441 62.5-132.1 -68.1 128.2 -18.3 22.7 14.8 69 94 A K E -F 93 0C 93 24,-0.2 2,-0.5 -2,-0.2 24,-0.3 -0.692 16.8-160.8 -87.2 126.9 -21.5 20.8 15.5 70 95 A I E -F 92 0C 20 22,-3.0 22,-2.0 -2,-0.4 2,-0.4 -0.926 3.1-159.1-105.7 129.3 -23.3 21.5 18.8 71 96 A H + 0 0 132 -2,-0.5 2,-0.2 20,-0.2 18,-0.1 -0.839 19.0 173.5-107.1 142.0 -25.8 18.9 20.1 72 97 A Y - 0 0 12 16,-0.4 2,-0.2 -2,-0.4 19,-0.1 -0.808 17.5-132.6-144.6-177.0 -28.4 20.0 22.5 73 98 A R > - 0 0 122 -2,-0.2 3,-1.8 1,-0.0 4,-0.4 -0.787 37.1 -90.2-138.7 169.7 -31.5 18.8 24.3 74 99 A Q G > S+ 0 0 9 1,-0.3 3,-1.9 -2,-0.2 -1,-0.0 0.859 119.7 64.8 -53.5 -37.5 -35.1 19.7 25.3 75 100 A Q G 3 S+ 0 0 114 1,-0.3 -1,-0.3 350,-0.0 339,-0.0 0.775 98.7 55.9 -57.9 -24.8 -33.8 21.5 28.4 76 101 A D G < S+ 0 0 51 -3,-1.8 2,-0.6 2,-0.0 -1,-0.3 0.586 85.7 101.3 -82.9 -11.5 -32.1 23.9 26.1 77 102 A L < + 0 0 0 -3,-1.9 2,-0.2 -4,-0.4 4,-0.0 -0.659 42.8 167.8 -89.1 123.0 -35.2 25.0 24.2 78 103 A V - 0 0 4 -2,-0.6 30,-0.3 1,-0.2 3,-0.1 -0.659 44.3 -66.8-113.8 177.0 -37.0 28.2 25.0 79 104 A D S S+ 0 0 22 -2,-0.2 28,-0.3 1,-0.2 -1,-0.2 -0.101 110.9 37.0 -62.6 161.5 -39.7 30.1 23.2 80 105 A Y S S+ 0 0 8 27,-0.1 27,-2.5 1,-0.1 -1,-0.2 0.923 77.5 131.3 61.6 52.5 -39.2 31.8 19.8 81 106 A S > + 0 0 0 25,-0.2 4,-2.3 26,-0.2 5,-0.3 -0.440 12.9 151.2-132.3 58.5 -36.9 29.0 18.5 82 107 A P H > S+ 0 0 0 0, 0.0 4,-1.0 0, 0.0 -1,-0.1 0.868 78.4 35.5 -64.2 -38.5 -38.2 27.9 15.0 83 108 A V H > S+ 0 0 3 2,-0.2 4,-1.8 1,-0.1 5,-0.1 0.930 118.8 47.0 -82.1 -48.8 -34.8 26.7 13.6 84 109 A S H 4 S+ 0 0 0 1,-0.2 7,-0.1 2,-0.2 4,-0.1 0.867 111.1 52.8 -63.7 -32.8 -33.2 25.2 16.7 85 110 A E H >< S+ 0 0 14 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.923 108.1 52.0 -67.5 -39.4 -36.4 23.3 17.6 86 111 A K H 3< S+ 0 0 36 -4,-1.0 3,-0.4 -5,-0.3 -2,-0.2 0.887 112.5 45.7 -60.5 -37.5 -36.5 21.8 14.0 87 112 A H T 3X S+ 0 0 32 -4,-1.8 4,-2.5 1,-0.2 3,-0.5 0.262 75.8 117.6 -94.8 14.8 -32.9 20.7 14.4 88 113 A L T <4 S+ 0 0 29 -3,-1.3 -16,-0.4 1,-0.2 -1,-0.2 0.863 75.5 47.1 -48.2 -44.4 -33.2 19.2 17.9 89 114 A A T 4 S+ 0 0 83 -3,-0.4 -1,-0.2 -4,-0.2 -2,-0.1 0.871 123.5 28.6 -71.9 -34.0 -32.4 15.6 16.8 90 115 A D T 4 S- 0 0 79 -3,-0.5 -2,-0.2 1,-0.2 -1,-0.2 0.580 99.7-132.6-106.6 -15.2 -29.3 16.3 14.7 91 116 A G < - 0 0 2 -4,-2.5 2,-0.3 -7,-0.1 -20,-0.2 -0.233 16.7-103.6 85.3 177.2 -27.8 19.4 16.2 92 117 A M E -F 70 0C 3 -22,-2.0 -22,-3.0 -4,-0.1 2,-0.1 -0.988 23.8-113.2-139.5 151.7 -26.6 22.6 14.5 93 118 A T E > -F 69 0C 22 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.407 33.6-109.5 -77.6 163.0 -23.2 24.0 13.6 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.3 -29,-0.4 5,-0.2 0.921 121.7 49.9 -54.8 -45.6 -21.9 27.2 15.3 95 120 A G H > S+ 0 0 13 -29,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.891 109.7 50.4 -63.5 -39.7 -22.3 29.0 12.0 96 121 A E H > S+ 0 0 91 -30,-0.4 4,-2.2 2,-0.2 -1,-0.2 0.863 109.0 52.9 -64.1 -35.8 -25.9 27.7 11.5 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.919 109.5 47.2 -67.5 -43.2 -26.6 28.9 15.1 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.923 111.1 52.5 -65.0 -39.5 -25.4 32.4 14.4 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.5 1,-0.2 5,-0.4 0.926 113.5 43.6 -60.5 -42.1 -27.4 32.5 11.1 100 125 A A H X S+ 0 0 3 -4,-2.2 6,-1.9 2,-0.2 4,-1.7 0.919 114.3 49.6 -69.3 -41.9 -30.5 31.5 13.0 101 126 A A H X S+ 0 0 0 -4,-2.8 4,-0.7 4,-0.3 -2,-0.2 0.932 121.6 33.7 -62.7 -45.3 -29.9 33.9 15.9 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.3 -5,-0.2 -2,-0.2 0.950 125.7 36.0 -78.8 -48.1 -29.3 36.8 13.6 103 128 A T H < S+ 0 0 11 -4,-2.5 87,-2.4 -5,-0.4 88,-0.5 0.733 135.2 20.2 -82.4 -23.6 -31.6 36.2 10.7 104 129 A M H < S- 0 0 1 -4,-1.7 -1,-0.2 -5,-0.4 -3,-0.2 0.303 96.2-120.9-124.2 2.1 -34.6 34.7 12.6 105 130 A S < - 0 0 3 -4,-0.7 2,-0.5 -5,-0.3 -4,-0.3 0.883 40.7-174.3 55.6 38.7 -34.0 35.9 16.2 106 131 A D > - 0 0 0 -6,-1.9 4,-1.6 1,-0.2 -25,-0.2 -0.551 10.4-162.5 -69.2 117.4 -33.9 32.2 17.3 107 132 A N H > S+ 0 0 4 -27,-2.5 4,-2.1 -2,-0.5 34,-0.2 0.890 84.6 48.4 -77.2 -41.4 -33.6 32.4 21.1 108 133 A S H > S+ 0 0 0 -30,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.892 109.2 55.7 -65.3 -36.7 -32.4 28.9 21.9 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.923 107.0 50.2 -55.8 -46.9 -29.7 29.3 19.2 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.909 109.4 51.3 -61.8 -40.5 -28.6 32.5 21.0 111 136 A N H X S+ 0 0 21 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.892 108.8 50.3 -62.6 -40.6 -28.4 30.6 24.3 112 137 A L H X S+ 0 0 18 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.913 113.7 45.7 -64.1 -41.3 -26.3 27.8 22.9 113 138 A L H >X S+ 0 0 0 -4,-2.3 4,-0.9 1,-0.2 3,-0.5 0.895 107.1 58.8 -66.1 -40.4 -23.9 30.4 21.4 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.9 1,-0.3 3,-1.0 0.893 100.1 57.2 -57.5 -39.9 -23.9 32.4 24.7 115 140 A A H ><5S+ 0 0 63 -4,-1.8 3,-1.3 1,-0.2 -1,-0.3 0.891 101.1 57.7 -58.8 -35.0 -22.6 29.2 26.5 116 141 A T H <<5S+ 0 0 26 -4,-1.0 -1,-0.2 -3,-0.5 -2,-0.2 0.727 108.8 44.7 -70.5 -21.9 -19.6 29.1 24.1 117 142 A V T <<5S- 0 0 21 -3,-1.0 -1,-0.3 -4,-0.9 -2,-0.2 0.227 130.0 -86.8-106.5 13.9 -18.5 32.6 25.0 118 143 A G T <>5 - 0 0 53 -3,-1.3 4,-1.5 -4,-0.3 3,-0.3 0.691 67.9 -88.6 92.2 21.0 -18.9 32.3 28.8 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 17,-0.4 0.888 143.0 52.1 -54.6 -39.6 -23.8 36.8 29.7 121 146 A A H > S+ 0 0 76 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.908 109.2 49.9 -63.7 -40.4 -20.8 37.6 31.9 122 147 A G H X S+ 0 0 21 -4,-1.5 4,-1.9 -3,-0.3 -1,-0.2 0.905 111.1 48.5 -63.8 -43.0 -18.5 36.3 29.2 123 148 A L H X S+ 0 0 3 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.903 110.3 51.4 -63.9 -40.2 -20.2 38.4 26.6 124 149 A T H X S+ 0 0 23 -4,-2.5 4,-2.4 13,-0.3 -2,-0.2 0.920 107.7 53.3 -63.0 -38.8 -20.0 41.5 28.8 125 150 A A H X S+ 0 0 59 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.874 107.0 52.3 -61.7 -36.6 -16.2 40.8 29.3 126 151 A F H X S+ 0 0 18 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.921 107.6 51.9 -63.8 -43.8 -15.8 40.8 25.5 127 152 A L H <>S+ 0 0 2 -4,-2.3 5,-2.6 1,-0.2 3,-0.3 0.935 110.2 47.9 -58.7 -45.7 -17.6 44.1 25.3 128 153 A R H ><5S+ 0 0 87 -4,-2.4 3,-1.6 1,-0.2 -1,-0.2 0.905 107.6 57.4 -60.9 -39.5 -15.2 45.6 27.9 129 154 A Q H 3<5S+ 0 0 147 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.834 107.6 46.9 -59.0 -35.6 -12.2 44.1 26.0 130 155 A I T 3<5S- 0 0 6 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.338 127.3 -99.4 -92.0 7.6 -13.3 46.0 22.9 131 156 A G T < 5S+ 0 0 40 -3,-1.6 2,-0.8 1,-0.3 -3,-0.2 0.598 79.4 133.7 89.0 15.8 -13.7 49.2 24.9 132 157 A D < + 0 0 4 -5,-2.6 -1,-0.3 -6,-0.2 -2,-0.2 -0.874 22.1 171.4 -95.8 107.3 -17.5 49.3 25.4 133 158 A N S S+ 0 0 118 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.269 70.1 49.0 -96.7 11.9 -17.8 50.1 29.1 134 159 A V S S+ 0 0 40 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.772 83.6 84.2-118.6 -50.9 -21.6 50.6 29.0 135 160 A T + 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.318 56.5 178.3 -64.3 142.4 -23.4 47.7 27.2 136 161 A R - 0 0 77 19,-2.3 2,-0.5 16,-0.1 19,-0.3 -0.998 25.1-158.0-150.2 137.8 -24.1 44.7 29.4 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 3,-0.1 -0.982 22.5 159.2-114.2 134.3 -25.7 41.4 29.1 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.613 55.8 42.2-123.5 -29.5 -26.9 39.9 32.4 139 164 A R S S- 0 0 30 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.742 70.3-120.2-125.1 166.4 -29.6 37.2 31.6 140 165 A W > - 0 0 98 -2,-0.2 4,-1.7 1,-0.1 2,-0.2 -0.466 56.2 -40.9 -92.8 173.7 -30.2 34.5 29.1 141 166 A E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 -34,-0.2 0, 0.0 -0.570 118.5 13.0 -69.5 143.4 -33.1 34.1 26.6 142 167 A T T >4 S+ 0 0 14 -2,-0.2 3,-1.9 -64,-0.1 -1,-0.3 -0.996 120.4 58.6-101.7 1.8 -36.0 34.7 27.0 143 168 A E G >4 S+ 0 0 58 1,-0.3 3,-1.9 -3,-0.2 -2,-0.2 0.743 91.0 74.3 -59.2 -28.0 -35.7 36.7 30.4 144 169 A L G 3< S+ 0 0 2 -4,-1.7 -100,-0.4 1,-0.3 3,-0.3 0.620 88.4 61.6 -64.5 -12.9 -33.4 39.3 28.9 145 170 A N G < + 0 0 2 -3,-1.9 69,-2.6 1,-0.2 -1,-0.3 0.300 69.8 107.2 -91.5 7.6 -36.4 40.8 27.0 146 171 A E < - 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0 0 7 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.941 26.9-116.4-119.0 155.0 -27.2 53.0 24.9 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.936 117.0 49.8 -56.8 -38.6 -27.6 54.2 21.3 159 184 A A H > S+ 0 0 26 -122,-2.5 4,-2.1 1,-0.2 5,-0.2 0.919 113.7 44.4 -64.6 -43.1 -24.1 55.8 21.5 160 185 A S H > S+ 0 0 21 -123,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.924 113.6 49.2 -70.8 -40.9 -22.5 52.7 22.8 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.928 111.0 50.3 -63.6 -42.8 -24.2 50.3 20.5 162 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.946 113.3 45.5 -60.5 -48.4 -23.4 52.4 17.4 163 188 A A H X S+ 0 0 35 -4,-2.1 4,-2.6 -5,-0.2 -1,-0.2 0.912 113.5 50.2 -60.5 -43.2 -19.7 52.6 18.4 164 189 A T H X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.909 108.9 50.6 -63.8 -41.9 -19.6 48.8 19.1 165 190 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.918 110.6 50.1 -61.5 -43.9 -21.2 47.9 15.8 166 191 A R H X>S+ 0 0 74 -4,-2.2 4,-2.3 -5,-0.2 5,-0.6 0.930 111.4 49.6 -59.8 -43.0 -18.6 50.1 14.0 167 192 A K H X5S+ 0 0 41 -4,-2.6 4,-1.3 1,-0.2 7,-0.4 0.923 113.6 44.3 -60.4 -47.0 -15.8 48.4 16.0 168 193 A L H <5S+ 0 0 0 -4,-2.5 6,-0.2 1,-0.2 -1,-0.2 0.890 121.8 37.0 -67.2 -36.0 -17.1 44.9 15.2 169 194 A L H <5S+ 0 0 14 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.707 133.4 13.1 -94.7 -22.2 -17.8 45.5 11.5 170 195 A T H <5S+ 0 0 61 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.1 0.554 97.5 89.5-133.3 -11.3 -14.9 47.8 10.4 171 196 A S S < - 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