==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 07-MAY-10 3MXS . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR W.KE,F.VAN DEN AKKER . 266 2 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11222.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 69.9 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 . 38 14.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 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 3.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 92 34.6 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 0 0 0 1 0 0 2 1 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 . 0 2 0 1 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 26 A S 0 0 73 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 155.1 61.6 58.8 9.1 2 27 A P - 0 0 44 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.136 360.0 -75.7 -63.9 167.8 61.5 59.4 12.9 3 28 A Q > - 0 0 89 1,-0.1 4,-2.5 258,-0.1 5,-0.2 -0.349 55.5-101.4 -58.8 150.1 60.1 56.9 15.5 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.888 121.3 44.2 -43.5 -55.6 56.2 56.8 15.4 5 30 A L H > S+ 0 0 70 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.884 113.0 51.9 -64.2 -37.8 55.7 59.0 18.5 6 31 A E H > S+ 0 0 112 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.900 111.7 47.2 -61.9 -42.7 58.3 61.5 17.4 7 32 A Q H X S+ 0 0 20 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.910 109.3 53.9 -67.9 -40.4 56.6 61.8 14.0 8 33 A I H X S+ 0 0 0 -4,-2.6 4,-2.0 -5,-0.2 -2,-0.2 0.922 110.5 47.1 -58.7 -43.3 53.2 62.2 15.6 9 34 A K H X S+ 0 0 115 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.923 111.1 50.9 -63.0 -45.8 54.6 65.1 17.7 10 35 A L H X S+ 0 0 71 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.904 107.4 54.4 -56.9 -43.5 56.1 66.7 14.7 11 36 A S H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.911 107.9 49.0 -59.3 -43.4 52.8 66.4 12.9 12 37 A E H X>S+ 0 0 29 -4,-2.0 4,-1.7 1,-0.2 5,-1.2 0.933 112.1 48.9 -59.6 -47.2 51.0 68.3 15.7 13 38 A S H <5S+ 0 0 91 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.893 115.8 42.3 -61.0 -43.2 53.7 71.0 15.7 14 39 A Q H <5S+ 0 0 100 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.861 119.8 42.6 -74.3 -35.0 53.5 71.4 11.9 15 40 A L H <5S- 0 0 3 -4,-2.6 228,-0.4 -5,-0.2 -2,-0.2 0.672 93.8-139.0 -77.9 -21.8 49.7 71.2 11.7 16 41 A S T <5S+ 0 0 86 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.987 71.9 105.0 45.5 59.2 49.1 73.4 14.8 17 42 A G S -A 232 0A 20 5,-2.6 4,-2.1 -2,-0.4 207,-0.2 -0.531 25.5-149.1 -63.5 125.5 47.3 44.2 17.3 26 51 A L T 4 S+ 0 0 23 205,-2.4 -1,-0.2 -2,-0.3 206,-0.1 0.911 91.5 47.5 -67.0 -42.2 44.1 42.9 15.5 27 52 A A T 4 S+ 0 0 78 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.920 129.3 17.5 -67.4 -44.6 44.4 39.4 16.8 28 53 A S T 4 S- 0 0 70 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.674 91.6-124.0-105.3 -20.0 45.0 40.1 20.5 29 54 A G < + 0 0 19 -4,-2.1 -3,-0.1 1,-0.3 2,-0.0 0.453 51.4 159.9 84.7 1.5 43.9 43.7 21.1 30 55 A R - 0 0 104 -6,-0.1 -5,-2.6 1,-0.1 2,-0.5 -0.339 38.8-131.6 -55.9 130.6 47.4 44.7 22.5 31 56 A T E +B 24 0A 78 -7,-0.2 -7,-0.2 1,-0.1 3,-0.1 -0.779 31.9 170.5 -87.5 127.2 47.9 48.4 22.3 32 57 A L E + 0 0 37 -9,-3.2 2,-0.4 -2,-0.5 -8,-0.2 0.843 64.4 16.4-103.5 -52.7 51.3 49.3 20.8 33 58 A T E +B 23 0A 9 -10,-0.9 -10,-2.2 -29,-0.0 -1,-0.4 -0.989 68.3 178.0-120.6 138.3 51.5 53.1 20.1 34 59 A A E +B 22 0A 49 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.990 9.0 170.4-143.3 132.6 49.1 55.4 21.7 35 60 A W E S-B 21 0A 57 -14,-2.5 -14,-2.8 -2,-0.4 4,-0.1 -0.952 80.8 -18.8-143.4 120.0 48.8 59.2 21.5 36 61 A R S > S+ 0 0 76 -2,-0.3 3,-1.6 -16,-0.2 123,-0.1 0.864 85.4 158.7 51.0 39.6 45.9 61.2 22.9 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.6 121,-0.1 123,-0.5 0.719 67.6 44.9 -72.4 -19.8 44.1 57.8 22.7 38 63 A D T 3 S+ 0 0 138 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.249 93.0 102.4-104.3 10.1 41.5 58.8 25.3 39 64 A E S < S- 0 0 66 -3,-1.6 2,-0.2 -4,-0.1 120,-0.1 -0.667 75.9-107.9 -92.6 152.2 40.8 62.3 23.8 40 65 A R + 0 0 83 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.560 37.3 172.7 -84.6 139.2 37.7 63.0 21.7 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.4 -2,-0.2 2,-0.1 -0.991 41.3 -98.2-138.8 143.5 37.8 63.5 17.9 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.426 27.4-150.0 -58.3 133.7 35.0 63.9 15.3 43 68 A M > + 0 0 4 111,-2.2 3,-1.7 1,-0.1 112,-0.1 0.807 27.1 175.0 -70.7 -36.1 34.5 60.5 13.6 44 69 A M G > - 0 0 0 110,-0.5 3,-2.0 100,-0.4 -1,-0.1 -0.227 69.9 -15.9 51.2-141.3 33.4 62.0 10.3 45 70 A S G > S+ 0 0 0 1,-0.3 3,-1.8 167,-0.2 4,-0.3 0.576 120.2 85.1 -75.7 -5.1 32.9 59.3 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.4 1,-0.3 4,-0.7 0.786 77.2 72.7 -61.4 -21.8 34.8 56.7 9.7 47 72 A F H <> S+ 0 0 1 -3,-2.0 4,-2.7 1,-0.2 -1,-0.3 0.741 77.1 78.7 -61.4 -23.1 31.5 56.1 11.5 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-1.9 1,-0.2 -1,-0.2 0.783 88.3 55.0 -61.7 -26.9 30.2 54.4 8.3 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.7 -4,-0.3 -1,-0.2 0.943 110.3 44.6 -69.3 -44.2 32.1 51.2 9.2 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-2.1 1,-0.2 -2,-0.2 0.912 110.2 57.0 -63.8 -43.3 30.4 51.0 12.6 51 76 A L H X S+ 0 0 0 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.924 108.2 45.5 -50.1 -51.6 27.1 51.8 11.0 52 77 A a H X S+ 0 0 0 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.785 106.0 60.8 -72.4 -23.6 27.5 48.8 8.7 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.921 106.7 47.1 -58.4 -43.8 28.5 46.6 11.7 54 79 A A H X S+ 0 0 4 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.882 110.9 51.5 -66.4 -40.0 25.1 47.5 13.2 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.2 1,-0.2 -2,-0.2 0.941 109.7 49.6 -59.9 -47.1 23.4 46.6 9.8 56 81 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.855 105.3 57.3 -63.1 -35.9 25.2 43.3 9.7 57 82 A A H X S+ 0 0 28 -4,-1.9 4,-1.6 1,-0.2 -1,-0.2 0.906 107.2 48.8 -61.4 -40.4 24.1 42.5 13.3 58 83 A R H <>S+ 0 0 68 -4,-1.8 5,-2.4 2,-0.2 6,-0.8 0.905 110.6 51.3 -62.1 -40.8 20.5 43.0 12.2 59 84 A V H ><5S+ 0 0 36 -4,-2.2 3,-1.5 4,-0.2 -2,-0.2 0.935 108.0 51.6 -60.9 -46.0 21.2 40.6 9.2 60 85 A D H 3<5S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.854 110.1 49.8 -59.1 -36.6 22.7 38.0 11.5 61 86 A A T 3<5S- 0 0 70 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.480 117.6-112.4 -80.2 -7.2 19.6 38.2 13.7 62 87 A G T < 5S+ 0 0 64 -3,-1.5 -3,-0.2 -4,-0.5 -2,-0.1 0.576 90.3 111.6 84.2 10.3 17.2 37.8 10.7 63 88 A D S - 0 0 117 -2,-0.3 3,-1.2 1,-0.1 29,-0.4 -0.998 16.8-142.0-133.0 135.6 18.8 41.1 4.5 66 91 A L T 3 S+ 0 0 25 -2,-0.4 29,-2.8 1,-0.3 30,-0.4 0.784 106.0 57.9 -62.5 -23.0 21.7 42.5 2.5 67 92 A E T 3 S+ 0 0 140 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.663 76.9 117.0 -75.4 -22.5 19.5 41.6 -0.5 68 93 A R < - 0 0 94 -3,-1.2 26,-2.0 25,-0.1 2,-0.5 -0.292 61.2-137.6 -60.0 127.2 16.6 43.8 0.5 69 94 A K E -F 93 0C 91 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.715 11.7-157.8 -91.5 128.2 16.0 46.6 -2.0 70 95 A I E -F 92 0C 27 22,-3.0 22,-1.9 -2,-0.5 2,-0.9 -0.910 3.2-156.8-104.6 123.2 15.3 50.1 -0.8 71 96 A H + 0 0 95 -2,-0.5 17,-0.1 20,-0.2 -2,-0.0 -0.709 26.3 177.0-103.1 85.3 13.5 52.4 -3.2 72 97 A Y - 0 0 5 -2,-0.9 2,-0.3 15,-0.2 19,-0.1 -0.161 19.0-125.2 -88.7 174.4 14.4 55.9 -1.9 73 98 A R > - 0 0 141 1,-0.1 3,-2.2 -2,-0.0 4,-0.2 -0.789 23.5-108.1-124.7 164.7 13.6 59.3 -3.3 74 99 A Q G > S+ 0 0 143 1,-0.3 3,-1.7 -2,-0.3 -1,-0.1 0.819 116.1 64.1 -62.9 -33.2 15.5 62.4 -4.3 75 100 A Q G 3 S+ 0 0 178 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.654 94.9 62.9 -62.7 -13.8 14.3 64.3 -1.3 76 101 A D G < S+ 0 0 65 -3,-2.2 2,-0.3 2,-0.0 -1,-0.3 0.477 85.9 105.7 -85.7 -4.7 16.3 61.7 0.8 77 102 A L < + 0 0 38 -3,-1.7 2,-0.2 -4,-0.2 3,-0.1 -0.574 43.3 179.8 -90.5 143.8 19.6 62.9 -0.7 78 103 A V - 0 0 46 -2,-0.3 30,-0.3 1,-0.2 29,-0.1 -0.713 45.8 -62.8-121.0 176.1 22.3 64.9 0.8 79 104 A D S S+ 0 0 110 -2,-0.2 28,-0.2 1,-0.2 -1,-0.2 -0.188 109.5 32.0 -68.0 160.1 25.6 66.1 -0.7 80 105 A Y + 0 0 119 1,-0.1 27,-2.5 27,-0.1 -1,-0.2 0.969 69.4 140.7 52.3 69.0 28.4 63.7 -1.9 81 106 A S > + 0 0 1 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.509 11.0 158.9-129.7 59.8 26.2 60.8 -3.0 82 107 A P T 4 S+ 0 0 36 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 0.756 77.5 35.1 -65.6 -25.7 27.9 59.6 -6.2 83 108 A V T >4 S+ 0 0 33 2,-0.1 3,-1.3 -3,-0.1 4,-0.3 0.895 116.3 49.4 -92.0 -48.7 26.4 56.1 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.837 102.7 63.2 -66.1 -28.6 22.9 56.7 -4.6 85 110 A E G >< S+ 0 0 104 -4,-2.2 3,-0.6 1,-0.3 -1,-0.3 0.792 97.3 59.4 -62.1 -25.9 22.3 59.5 -7.1 86 111 A K G < S+ 0 0 163 -3,-1.3 -1,-0.3 -5,-0.2 3,-0.2 0.574 103.0 53.4 -78.0 -6.7 22.5 57.0 -9.9 87 112 A H G <> + 0 0 42 -3,-1.6 4,-2.5 -4,-0.3 -1,-0.2 -0.052 57.8 116.5-128.1 31.5 19.6 54.8 -8.5 88 113 A L T <4 S+ 0 0 51 -3,-0.6 -1,-0.1 2,-0.2 -2,-0.1 0.830 88.4 44.3 -63.6 -33.1 16.5 56.9 -8.0 89 114 A A T 4 S+ 0 0 99 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.933 128.8 22.2 -75.5 -46.5 14.8 54.8 -10.6 90 115 A D T 4 S- 0 0 71 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.546 93.5-141.5-109.4 -8.9 15.9 51.4 -9.5 91 116 A G < - 0 0 1 -4,-2.5 2,-0.3 -19,-0.1 -20,-0.2 -0.086 16.6 -99.7 76.8 179.7 16.9 51.6 -5.8 92 117 A M E -F 70 0C 2 -22,-1.9 -22,-3.0 -4,-0.1 2,-0.1 -0.991 24.8-114.4-141.0 147.1 19.8 49.9 -4.0 93 118 A T E > -F 69 0C 32 -2,-0.3 4,-2.7 -24,-0.3 -24,-0.2 -0.402 33.1-110.7 -73.0 159.5 20.1 46.8 -1.9 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.2 -29,-0.4 -28,-0.2 0.914 122.4 50.3 -55.7 -43.5 21.0 47.2 1.8 95 120 A G H > S+ 0 0 12 -29,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.904 109.6 49.9 -62.1 -42.3 24.4 45.5 0.9 96 121 A E H > S+ 0 0 85 -30,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.882 108.4 54.4 -60.7 -38.9 24.9 47.9 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.924 109.6 46.3 -63.2 -42.5 24.1 50.8 0.4 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.4 0.921 111.9 51.3 -65.4 -41.4 26.8 49.6 2.8 99 124 A A H X S+ 0 0 27 -4,-2.5 4,-2.8 1,-0.2 5,-0.5 0.924 113.2 45.5 -59.7 -41.7 29.3 49.2 -0.1 100 125 A A H X S+ 0 0 3 -4,-2.6 6,-2.3 3,-0.2 4,-1.6 0.916 113.4 49.4 -69.2 -42.0 28.5 52.7 -1.3 101 126 A A H < S+ 0 0 0 -4,-2.7 4,-0.4 4,-0.3 -2,-0.2 0.919 122.5 32.1 -61.0 -47.4 28.8 54.2 2.2 102 127 A I H < S+ 0 0 0 -4,-2.7 108,-0.3 -5,-0.2 -2,-0.2 0.938 127.3 35.3 -78.2 -49.1 32.1 52.5 3.0 103 128 A T H < S+ 0 0 18 -4,-2.8 87,-2.6 -5,-0.4 88,-0.7 0.731 134.7 22.9 -86.1 -20.2 33.9 52.3 -0.4 104 129 A M S < S- 0 0 53 -4,-1.6 -1,-0.2 -5,-0.5 -3,-0.2 0.340 97.2-124.4-122.1 1.3 32.6 55.6 -1.9 105 130 A S - 0 0 12 -4,-0.4 -4,-0.3 -5,-0.2 2,-0.2 0.777 40.8-173.9 56.9 30.1 31.8 57.5 1.4 106 131 A D > - 0 0 0 -6,-2.3 4,-1.9 1,-0.2 -25,-0.2 -0.359 13.4-161.4 -64.3 118.2 28.3 58.0 -0.1 107 132 A N H > S+ 0 0 0 -27,-2.5 4,-2.2 -2,-0.2 34,-0.2 0.863 85.5 48.6 -75.4 -37.4 26.4 60.2 2.4 108 133 A S H > S+ 0 0 0 -30,-0.3 4,-2.7 2,-0.2 5,-0.2 0.887 109.8 53.8 -71.0 -38.0 22.8 59.5 1.4 109 134 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.938 109.6 49.4 -54.9 -47.4 23.5 55.7 1.5 110 135 A A H X S+ 0 0 0 -4,-1.9 4,-2.8 1,-0.2 -2,-0.2 0.911 110.1 49.7 -58.6 -46.1 24.8 56.2 5.0 111 136 A N H X S+ 0 0 19 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.914 109.8 51.0 -63.5 -40.1 21.7 58.2 6.0 112 137 A L H X S+ 0 0 24 -4,-2.7 4,-1.3 1,-0.2 -2,-0.2 0.938 114.1 44.3 -59.6 -45.4 19.4 55.5 4.6 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-0.8 1,-0.2 -2,-0.2 0.896 108.1 58.7 -66.2 -40.0 21.2 52.9 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.7 1,-0.2 3,-0.9 0.891 103.0 53.0 -56.7 -41.2 21.3 55.0 9.7 115 140 A A H ><5S+ 0 0 60 -4,-1.9 3,-1.7 1,-0.2 -1,-0.2 0.908 102.5 58.9 -62.4 -37.3 17.5 55.2 9.7 116 141 A T H 3<5S+ 0 0 30 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.707 107.6 46.4 -66.6 -19.2 17.3 51.4 9.5 117 142 A V T <<5S- 0 0 19 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.269 131.9 -87.2-106.3 11.1 19.3 51.1 12.8 118 143 A G T <>5 - 0 0 52 -3,-1.7 4,-1.6 -4,-0.2 3,-0.3 0.704 65.9 -90.1 95.0 22.7 17.3 53.7 14.7 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.886 142.9 52.0 -50.5 -41.6 22.1 58.4 15.6 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.898 109.5 49.4 -65.0 -39.8 20.4 57.3 18.9 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.1 -3,-0.2 -1,-0.2 0.887 111.2 48.0 -66.2 -41.2 20.1 53.7 17.6 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.900 110.7 51.9 -67.1 -39.2 23.7 53.5 16.5 124 149 A T H X S+ 0 0 24 -4,-2.4 4,-2.3 13,-0.3 -2,-0.2 0.928 108.7 51.3 -61.6 -41.7 24.8 54.9 19.8 125 150 A A H X S+ 0 0 46 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.892 107.6 52.7 -61.2 -40.1 22.7 52.2 21.6 126 151 A F H X S+ 0 0 23 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.917 106.8 52.8 -60.0 -43.9 24.4 49.5 19.4 127 152 A L H ><>S+ 0 0 1 -4,-2.2 5,-2.7 1,-0.2 3,-0.6 0.935 109.0 49.0 -57.6 -45.2 27.8 50.8 20.5 128 153 A R H ><5S+ 0 0 89 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.915 106.0 58.7 -62.7 -36.5 26.7 50.5 24.1 129 154 A Q H 3<5S+ 0 0 155 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.793 107.6 45.6 -61.0 -30.9 25.5 47.0 23.4 130 155 A I T <<5S- 0 0 11 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.316 127.0 -99.4 -97.4 10.5 29.0 46.0 22.3 131 156 A G T < 5S+ 0 0 39 -3,-1.7 2,-0.8 1,-0.3 -3,-0.2 0.671 78.6 135.5 84.9 17.4 30.6 47.7 25.3 132 157 A D < + 0 0 7 -5,-2.7 -1,-0.3 -6,-0.2 -2,-0.2 -0.895 20.9 170.6 -94.8 107.2 31.7 51.0 23.7 133 158 A N + 0 0 118 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.245 69.6 48.8-100.4 12.9 30.7 53.5 26.4 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.761 82.3 86.4-120.0 -51.5 32.5 56.4 24.8 135 160 A T - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.295 55.5-178.1 -60.0 140.1 31.7 56.7 21.0 136 161 A R - 0 0 78 19,-2.5 2,-0.5 16,-0.1 19,-0.4 -0.990 22.1-160.6-145.0 136.0 28.5 58.7 20.2 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.4 -14,-0.1 -0.978 20.8 160.3-113.3 132.7 26.6 59.6 17.1 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.612 56.9 37.6-121.1 -28.8 24.3 62.6 17.5 139 164 A R S S- 0 0 33 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.709 70.3-116.3-128.0 173.1 23.6 63.9 13.9 140 165 A W > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 2,-0.3 -0.488 56.8 -41.7 -98.6 170.9 23.1 62.7 10.3 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -30,-0.0 -0.613 119.3 11.7 -68.8 138.1 25.2 63.4 7.2 142 167 A T T >4 S+ 0 0 6 -2,-0.3 3,-1.8 -64,-0.1 -1,-0.3 -0.987 120.6 57.5-105.6 4.9 26.4 66.0 6.6 143 168 A E G >4 S+ 0 0 102 1,-0.3 3,-1.9 -3,-0.2 -2,-0.2 0.783 91.9 74.8 -63.1 -25.9 26.0 68.0 9.8 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.3 0.608 88.6 62.1 -63.8 -10.3 27.9 65.4 11.8 145 170 A N G < + 0 0 0 -3,-1.8 69,-2.5 -5,-0.2 -1,-0.3 0.314 69.1 105.5 -91.7 4.8 31.1 66.7 10.1 146 171 A E < - 0 0 59 -3,-1.9 -1,-0.2 67,-0.2 -2,-0.1 0.815 57.8-166.0 -63.8 -33.4 30.9 70.2 11.6 147 172 A A - 0 0 9 -3,-0.3 93,-0.2 -4,-0.2 70,-0.1 0.877 8.0-168.1 51.3 48.5 33.7 69.6 14.1 148 173 A L > - 0 0 52 1,-0.1 3,-2.0 5,-0.1 -1,-0.1 -0.427 35.4 -94.6 -63.9 139.3 32.9 72.6 16.3 149 174 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.331 108.9 5.8 -56.3 132.3 35.8 73.3 18.7 150 175 A G T 3 S+ 0 0 81 1,-0.2 2,-0.6 -3,-0.1 -2,-0.1 0.488 92.6 137.8 76.4 3.9 34.9 71.6 22.0 151 176 A D < - 0 0 33 -3,-2.0 -1,-0.2 1,-0.1 -4,-0.0 -0.729 39.1-163.6 -88.1 119.4 31.7 69.9 20.8 152 177 A A > + 0 0 37 -2,-0.6 3,-0.9 -3,-0.1 -1,-0.1 0.573 52.5 117.0 -76.6 -10.9 31.4 66.3 22.0 153 178 A R T 3 S+ 0 0 88 1,-0.2 -6,-0.1 -15,-0.1 -16,-0.1 -0.315 81.6 5.2 -58.9 139.7 28.7 65.5 19.4 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.2 -112,-0.1 -110,-0.5 0.830 100.6 138.4 62.6 36.9 29.6 62.8 16.8 155 180 A T E < +E 42 0B 0 -3,-0.9 -19,-2.5 -19,-0.4 2,-0.2 -0.759 31.0 177.9-116.0 160.3 32.9 61.9 18.4 156 181 A T E -E 41 0B 0 -115,-2.4 -115,-2.4 -2,-0.3 3,-0.1 -0.760 26.8-121.0-133.8-176.6 35.0 58.8 19.3 157 182 A T > - 0 0 5 -2,-0.2 4,-2.8 -117,-0.2 5,-0.3 -0.946 26.7-116.5-121.8 154.6 38.4 58.3 20.9 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.925 117.0 49.2 -53.4 -43.1 41.2 56.5 19.1 159 184 A A H > S+ 0 0 27 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.901 113.4 44.9 -62.8 -44.4 41.2 53.8 21.9 160 185 A S H > S+ 0 0 19 -123,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.921 113.6 48.9 -68.6 -44.2 37.4 53.3 21.7 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.915 112.0 49.1 -62.1 -43.2 37.3 53.2 17.9 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 -5,-0.3 -1,-0.2 0.948 113.4 46.0 -62.0 -47.5 40.1 50.7 17.7 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.916 113.3 50.8 -60.2 -42.6 38.5 48.4 20.3 164 189 A T H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 -2,-0.2 0.912 109.8 49.0 -62.0 -43.7 35.1 48.7 18.5 165 190 A L H X S+ 0 0 3 -4,-2.7 4,-2.5 1,-0.2 5,-0.2 0.921 111.0 50.4 -62.6 -42.2 36.6 47.9 15.1 166 191 A R H X>S+ 0 0 70 -4,-2.5 4,-2.3 -5,-0.2 5,-0.6 0.916 110.0 50.7 -62.5 -42.2 38.3 44.9 16.6 167 192 A K H X5S+ 0 0 42 -4,-2.4 4,-1.5 1,-0.2 6,-0.6 0.923 112.9 46.0 -60.0 -45.0 35.1 43.7 18.2 168 193 A L H <5S+ 0 0 1 -4,-2.6 6,-0.3 1,-0.2 -2,-0.2 0.902 119.9 38.6 -65.2 -39.6 33.2 44.0 14.9 169 194 A L H <5S+ 0 0 15 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.770 134.3 8.5 -84.6 -26.9 35.8 42.3 12.8 170 195 A T H <5S+ 0 0 50 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.570 97.8 85.0-133.7 -13.2 37.0 39.5 15.1 171 196 A S S < - 0 0 44 -2,-0.3 4,-3.0 -119,-0.2 5,-0.2 -0.176 36.6-105.2 -58.9 161.9 28.7 35.9 12.2 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.937 123.1 49.2 -55.8 -47.3 31.7 34.6 10.3 177 202 A R H > S+ 0 0 198 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.908 112.1 48.3 -62.8 -41.4 30.1 35.7 7.0 178 203 A S H > S+ 0 0 8 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.911 109.3 51.7 -66.3 -41.4 29.3 39.1 8.4 179 204 A Q H X S+ 0 0 32 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.915 112.1 48.4 -56.2 -43.7 32.9 39.6 9.8 180 205 A R H X S+ 0 0 178 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.879 110.2 51.1 -66.5 -36.4 34.2 38.7 6.3 181 206 A Q H X S+ 0 0 56 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.916 108.9 49.9 -65.8 -43.4 31.8 41.1 4.6 182 207 A L H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.933 112.3 48.2 -65.5 -42.6 32.7 44.1 6.8 183 208 A L H X S+ 0 0 59 -4,-2.0 4,-2.4 -5,-0.2 -1,-0.2 0.920 109.7 52.1 -60.5 -47.2 36.4 43.4 6.2 184 209 A Q H X S+ 0 0 89 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.890 104.2 56.3 -62.2 -37.1 35.9 43.1 2.4 185 210 A W H < S+ 0 0 12 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.921 110.3 45.9 -58.7 -44.3 34.1 46.5 2.3 186 211 A M H >< S+ 0 0 2 -4,-1.6 22,-2.0 1,-0.2 3,-1.3 0.884 109.6 53.9 -64.1 -39.0 37.1 48.1 3.9 187 212 A V H 3< S+ 0 0 33 -4,-2.4 -1,-0.2 20,-0.3 -2,-0.2 0.872 107.5 54.1 -58.8 -36.2 39.5 46.3 1.5 188 213 A D T 3< S+ 0 0 49 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.313 73.9 144.0 -85.1 6.7 37.4 47.7 -1.3 189 214 A D < - 0 0 0 -3,-1.3 -86,-0.2 19,-0.2 -85,-0.1 -0.241 26.6-175.2 -49.4 129.5 37.6 51.4 -0.3 190 215 A R S S+ 0 0 128 -87,-2.6 -1,-0.2 3,-0.2 -86,-0.2 0.587 71.6 68.4-101.5 -14.6 37.9 53.5 -3.5 191 216 A V S S- 0 0 67 -88,-0.7 4,-0.1 1,-0.1 -87,-0.1 0.962 128.7 -10.8 -71.0 -49.5 38.4 56.9 -1.8 192 217 A A S > S+ 0 0 11 16,-0.1 4,-3.0 -89,-0.1 5,-0.2 0.595 112.2 88.8-124.3 -21.1 41.9 56.3 -0.4 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.917 93.7 42.3 -49.8 -58.3 42.7 52.5 -0.8 194 219 A P H > S+ 0 0 61 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.902 115.8 49.9 -60.5 -40.3 44.2 52.7 -4.3 195 220 A L H > S+ 0 0 111 2,-0.2 4,-0.8 1,-0.2 -2,-0.2 0.930 110.7 50.0 -61.5 -47.3 46.1 55.8 -3.5 196 221 A I H >X S+ 0 0 35 -4,-3.0 3,-1.2 1,-0.2 4,-1.0 0.935 109.4 51.3 -57.7 -45.1 47.5 54.3 -0.3 197 222 A R H >< S+ 0 0 98 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.890 102.0 61.8 -59.1 -35.2 48.6 51.2 -2.2 198 223 A S H 3< S+ 0 0 88 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.736 113.7 34.4 -65.4 -20.8 50.4 53.4 -4.8 199 224 A V H << S+ 0 0 109 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.406 97.1 98.4-113.7 -1.6 52.7 54.7 -2.0 200 225 A L S << S- 0 0 31 -4,-1.0 3,-0.1 -3,-0.7 6,-0.0 -0.687 79.1-111.4 -84.9 142.3 53.0 51.6 0.2 201 226 A P > - 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