==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JUN-05 2A49 . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR P.S.PADAYATTI,M.S.HELFAND,M.A.TOTIR,M.P.CAREY,P.R.CAREY, . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11356.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 185 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 . 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 . 9 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 93 35.1 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 0 0 0 1 0 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 . 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 68 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 153.5 61.5 58.3 9.7 2 27 A P - 0 0 55 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.157 360.0 -61.7 -79.4-177.3 61.7 58.7 13.5 3 28 A Q > - 0 0 98 1,-0.1 4,-2.6 258,-0.1 5,-0.2 -0.285 56.6-104.5 -63.9 153.5 60.0 56.3 16.0 4 29 A P H > S+ 0 0 5 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.906 119.2 45.5 -45.4 -57.6 56.1 56.3 15.8 5 30 A L H > S+ 0 0 69 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.882 112.2 51.8 -59.4 -39.2 55.5 58.4 18.9 6 31 A E H > S+ 0 0 107 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.935 111.5 47.5 -63.0 -43.0 58.1 60.9 18.0 7 32 A Q H X S+ 0 0 20 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.893 109.4 53.3 -65.7 -40.2 56.6 61.3 14.5 8 33 A I H X S+ 0 0 0 -4,-2.6 4,-1.8 -5,-0.2 -1,-0.2 0.925 110.5 47.5 -60.8 -41.7 53.1 61.6 16.0 9 34 A K H X S+ 0 0 84 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.913 110.3 51.9 -65.2 -41.0 54.3 64.4 18.3 10 35 A L H X S+ 0 0 74 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.880 106.1 55.8 -62.9 -38.2 56.0 66.2 15.4 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.911 107.6 47.8 -61.8 -42.2 52.7 66.0 13.5 12 37 A E H X>S+ 0 0 31 -4,-1.8 4,-2.3 2,-0.2 5,-1.1 0.934 112.7 49.4 -61.8 -46.4 50.9 67.8 16.3 13 38 A S H <5S+ 0 0 90 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.907 115.7 42.5 -58.7 -44.7 53.6 70.4 16.4 14 39 A Q H <5S+ 0 0 117 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.838 120.7 40.7 -73.7 -32.6 53.5 70.9 12.6 15 40 A L H <5S- 0 0 8 -4,-2.5 228,-0.4 -5,-0.2 -2,-0.2 0.695 93.5-138.0 -86.8 -21.0 49.7 70.9 12.3 16 41 A S T <5S+ 0 0 92 -4,-2.3 2,-0.3 1,-0.3 -3,-0.2 0.965 71.6 105.4 55.9 49.2 48.9 72.9 15.4 17 42 A G S -A 232 0A 34 5,-2.7 4,-2.3 -2,-0.4 207,-0.3 -0.572 26.2-147.8 -67.3 125.6 47.3 43.8 17.4 26 51 A L T 4 S+ 0 0 24 205,-2.5 -1,-0.2 -2,-0.4 206,-0.1 0.918 91.4 46.5 -64.9 -42.8 44.2 42.5 15.7 27 52 A A T 4 S+ 0 0 81 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.918 128.6 19.7 -67.7 -42.9 44.4 39.0 17.0 28 53 A S T 4 S- 0 0 72 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.701 91.2-124.4-103.3 -21.4 45.0 39.8 20.7 29 54 A G < + 0 0 19 -4,-2.3 -3,-0.1 1,-0.3 2,-0.1 0.448 51.2 159.7 88.4 -0.7 43.9 43.4 21.3 30 55 A R - 0 0 138 -6,-0.1 -5,-2.7 -5,-0.1 2,-0.6 -0.351 39.0-133.1 -57.1 128.3 47.4 44.3 22.6 31 56 A T E +B 24 0A 76 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.780 30.9 172.0 -86.4 123.5 47.8 48.1 22.4 32 57 A L E + 0 0 33 -9,-3.2 2,-0.4 -2,-0.6 -1,-0.2 0.868 64.9 16.0 -96.4 -53.1 51.2 48.9 20.9 33 58 A T E +B 23 0A 16 -10,-1.0 -10,-2.5 -29,-0.0 -1,-0.4 -0.980 68.9 174.1-125.5 139.8 51.4 52.6 20.3 34 59 A A E +B 22 0A 47 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.991 9.6 172.3-148.9 138.2 48.9 55.0 21.9 35 60 A W E S-B 21 0A 51 -14,-2.3 -14,-2.8 -2,-0.3 4,-0.1 -0.936 80.3 -16.9-149.1 122.4 48.7 58.8 21.9 36 61 A R S > S+ 0 0 74 -2,-0.3 3,-1.5 -16,-0.2 123,-0.1 0.851 84.0 160.4 47.9 39.1 45.7 60.7 23.3 37 62 A A T 3 + 0 0 14 1,-0.3 122,-2.6 121,-0.1 123,-0.4 0.691 67.4 44.6 -66.2 -20.0 44.0 57.4 23.1 38 63 A D T 3 S+ 0 0 137 120,-0.2 -1,-0.3 119,-0.1 2,-0.2 0.320 92.2 103.6-106.5 7.3 41.2 58.4 25.5 39 64 A E S < S- 0 0 63 -3,-1.5 2,-0.3 -4,-0.1 120,-0.1 -0.585 75.7-105.1 -88.7 151.8 40.6 61.8 24.1 40 65 A R + 0 0 118 -2,-0.2 117,-0.2 117,-0.2 -1,-0.1 -0.552 38.6 171.6 -83.1 139.0 37.6 62.6 22.0 41 66 A F E -E 156 0B 0 115,-2.4 115,-2.2 -2,-0.3 2,-0.1 -0.996 40.9-100.1-142.5 143.2 37.6 63.1 18.2 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.440 26.2-150.1 -63.7 132.6 34.9 63.5 15.6 43 68 A M > + 0 0 4 111,-2.3 3,-1.9 1,-0.2 112,-0.1 0.815 27.8 175.9 -71.4 -33.7 34.4 60.1 13.8 44 69 A M G > - 0 0 1 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.268 68.6 -14.9 57.0-145.0 33.3 61.7 10.6 45 70 A S G > S+ 0 0 12 1,-0.3 3,-1.7 167,-0.2 -1,-0.3 0.570 121.3 83.5 -67.2 -9.1 32.7 59.1 7.9 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.4 1,-0.3 4,-0.6 0.738 74.0 76.0 -66.6 -16.5 34.6 56.5 9.8 47 72 A F H <> S+ 0 0 1 -3,-1.9 4,-2.6 1,-0.3 3,-0.3 0.771 77.2 78.0 -61.9 -23.4 31.3 55.9 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.7 4,-2.0 1,-0.2 -1,-0.3 0.786 86.9 55.8 -60.1 -27.8 30.1 54.1 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.4 -4,-0.2 -1,-0.2 0.939 110.5 44.0 -70.3 -41.9 32.1 50.9 9.4 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.2 -3,-0.3 -2,-0.2 0.901 110.1 58.0 -66.2 -41.1 30.3 50.7 12.8 51 76 A L H X S+ 0 0 0 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.938 108.2 44.6 -51.9 -49.1 27.0 51.5 11.0 52 77 A a H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.773 107.0 59.6 -73.6 -20.1 27.4 48.4 8.8 53 78 A G H X S+ 0 0 0 -4,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.926 106.2 48.3 -68.6 -40.1 28.5 46.3 11.7 54 79 A A H X S+ 0 0 4 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.882 111.6 50.3 -65.5 -38.8 25.0 47.2 13.2 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.935 109.3 50.4 -63.2 -47.6 23.4 46.2 9.9 56 81 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.850 106.0 56.2 -60.6 -34.4 25.2 42.9 9.8 57 82 A A H X S+ 0 0 28 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.901 107.3 49.4 -66.7 -38.0 24.1 42.2 13.3 58 83 A R H <>S+ 0 0 69 -4,-1.7 5,-2.7 2,-0.2 6,-0.8 0.890 110.1 50.9 -66.7 -37.1 20.5 42.6 12.2 59 84 A V H ><5S+ 0 0 38 -4,-2.1 3,-1.6 4,-0.2 -2,-0.2 0.950 109.3 50.6 -64.4 -46.0 21.1 40.3 9.3 60 85 A D H 3<5S+ 0 0 61 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.870 109.6 51.3 -57.8 -38.5 22.6 37.6 11.6 61 86 A A T 3<5S- 0 0 68 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.480 118.2-111.6 -79.2 -3.6 19.6 37.9 13.9 62 87 A G T < 5S+ 0 0 62 -3,-1.6 -3,-0.2 -4,-0.4 -2,-0.1 0.616 91.3 110.3 83.1 12.5 17.2 37.4 11.0 63 88 A D S - 0 0 115 -2,-0.3 3,-1.0 1,-0.1 29,-0.4 -0.998 16.2-143.2-135.2 134.9 18.7 40.9 4.6 66 91 A L T 3 S+ 0 0 25 -2,-0.4 29,-2.8 1,-0.2 30,-0.5 0.802 106.1 57.7 -65.5 -23.7 21.6 42.2 2.5 67 92 A E T 3 S+ 0 0 136 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.690 76.9 118.1 -76.7 -19.3 19.5 41.4 -0.5 68 93 A R < - 0 0 93 -3,-1.0 26,-1.8 25,-0.1 2,-0.4 -0.280 61.5-137.6 -58.1 120.9 16.5 43.5 0.6 69 94 A K E -F 93 0C 88 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.662 13.4-159.2 -83.4 128.1 16.0 46.3 -2.0 70 95 A I E -F 92 0C 23 22,-3.3 22,-2.0 -2,-0.4 2,-0.5 -0.926 2.5-157.2-106.8 123.9 15.3 49.7 -0.6 71 96 A H + 0 0 117 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.862 21.4 176.5 -99.6 131.7 13.6 52.1 -3.0 72 97 A Y - 0 0 7 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.815 21.0-120.3-129.2 174.0 14.2 55.7 -2.1 73 98 A R > - 0 0 173 -2,-0.3 3,-1.8 1,-0.1 4,-0.5 -0.766 24.5-111.4-117.6 162.8 13.4 59.1 -3.4 74 99 A Q G > S+ 0 0 142 1,-0.3 3,-1.4 -2,-0.3 -1,-0.1 0.840 115.6 60.4 -59.8 -35.4 15.3 62.1 -4.7 75 100 A Q G 3 S+ 0 0 172 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.661 96.6 64.0 -68.4 -10.6 14.2 64.2 -1.7 76 101 A D G < S+ 0 0 75 -3,-1.8 -1,-0.3 2,-0.0 -2,-0.2 0.670 83.5 103.4 -84.0 -17.0 15.9 61.6 0.5 77 102 A L < - 0 0 43 -3,-1.4 2,-0.2 -4,-0.5 3,-0.1 -0.388 49.6-171.5 -73.9 142.7 19.3 62.4 -0.9 78 103 A V - 0 0 47 1,-0.1 30,-0.3 -2,-0.1 29,-0.1 -0.680 44.7 -48.1-120.6 175.0 21.9 64.5 0.9 79 104 A D S S+ 0 0 120 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.199 115.6 15.7 -48.8 129.2 25.3 66.0 -0.1 80 105 A Y + 0 0 121 1,-0.1 27,-2.5 27,-0.1 28,-0.4 0.993 63.9 154.5 66.5 86.7 27.6 63.5 -1.9 81 106 A S > + 0 0 5 25,-0.2 4,-2.4 26,-0.2 5,-0.3 -0.481 3.9 163.2-135.9 61.7 25.8 60.5 -3.1 82 107 A P T 4 S+ 0 0 26 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.787 81.2 26.9 -54.1 -33.7 27.8 59.2 -6.0 83 108 A V T >4 S+ 0 0 35 2,-0.1 3,-1.6 -3,-0.1 4,-0.2 0.883 119.9 51.4 -96.4 -49.7 26.3 55.8 -6.0 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.7 2,-0.2 7,-0.1 0.821 99.6 63.6 -62.0 -32.1 22.8 56.4 -4.6 85 110 A E G >< S+ 0 0 117 -4,-2.4 3,-0.5 1,-0.3 -1,-0.3 0.753 98.4 59.6 -65.1 -16.5 21.9 59.2 -6.9 86 111 A K G < S+ 0 0 154 -3,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.538 102.0 53.1 -86.7 -5.1 22.2 56.7 -9.8 87 112 A H G <> + 0 0 44 -3,-1.7 4,-2.3 -4,-0.2 -15,-0.3 -0.099 59.3 120.7-125.2 37.5 19.5 54.4 -8.5 88 113 A L T <4 S+ 0 0 55 -3,-0.5 -16,-0.2 1,-0.2 -1,-0.1 0.849 86.2 40.9 -66.8 -32.7 16.4 56.5 -7.9 89 114 A A T 4 S+ 0 0 96 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.905 128.3 26.4 -82.3 -44.0 14.5 54.3 -10.3 90 115 A D T 4 S- 0 0 79 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.585 95.6-145.4 -99.3 -9.8 15.7 50.9 -9.4 91 116 A G < - 0 0 0 -4,-2.3 2,-0.3 -19,-0.1 -20,-0.2 -0.117 15.2 -96.3 74.0-177.9 16.7 51.3 -5.7 92 117 A M E -F 70 0C 2 -22,-2.0 -22,-3.3 -4,-0.1 2,-0.1 -0.992 26.0-115.6-140.4 147.6 19.6 49.6 -3.9 93 118 A T E > -F 69 0C 31 -2,-0.3 4,-2.3 -24,-0.3 -24,-0.2 -0.384 33.1-110.4 -77.0 161.8 19.9 46.5 -1.7 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.2 -29,-0.4 -28,-0.2 0.918 122.5 50.7 -58.2 -41.4 21.0 46.9 1.9 95 120 A G H > S+ 0 0 12 -29,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.908 109.3 50.2 -63.8 -39.9 24.3 45.2 1.0 96 121 A E H > S+ 0 0 89 -30,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.858 108.3 53.5 -64.1 -36.3 24.8 47.6 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 -2,-0.2 0.914 108.9 48.4 -66.2 -42.2 24.1 50.6 0.4 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.9 2,-0.2 5,-0.4 0.924 111.2 50.4 -64.2 -42.5 26.7 49.3 2.8 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.7 1,-0.2 5,-0.5 0.920 113.4 46.5 -61.7 -40.4 29.2 48.9 -0.0 100 125 A A H X S+ 0 0 2 -4,-2.5 6,-2.1 3,-0.2 4,-1.6 0.919 113.5 47.7 -67.9 -41.6 28.4 52.5 -1.2 101 126 A A H X S+ 0 0 0 -4,-2.8 4,-0.7 4,-0.3 -2,-0.2 0.949 123.3 32.1 -63.4 -48.7 28.7 53.9 2.3 102 127 A I H < S+ 0 0 0 -4,-2.9 108,-0.2 -5,-0.2 -2,-0.2 0.928 127.4 35.6 -79.4 -43.7 32.0 52.2 3.1 103 128 A T H < S+ 0 0 18 -4,-2.7 87,-2.6 -5,-0.4 88,-0.7 0.696 135.0 21.2 -87.8 -16.7 33.7 52.1 -0.3 104 129 A M H < S- 0 0 56 -4,-1.6 -3,-0.2 -5,-0.5 -1,-0.2 0.346 96.5-123.8-125.6 0.6 32.5 55.4 -1.8 105 130 A S < - 0 0 15 -4,-0.7 2,-0.5 -5,-0.3 -4,-0.3 0.864 41.4-178.1 53.1 40.2 31.6 57.3 1.4 106 131 A D > - 0 0 0 -6,-2.1 4,-1.8 1,-0.2 -25,-0.2 -0.565 14.7-161.6 -71.0 116.2 28.1 57.8 -0.1 107 132 A N H > S+ 0 0 16 -27,-2.5 4,-2.4 -2,-0.5 34,-0.2 0.846 85.9 50.8 -72.0 -36.6 26.2 59.9 2.5 108 133 A S H > S+ 0 0 2 -28,-0.4 4,-2.6 -30,-0.3 5,-0.2 0.889 109.6 52.2 -67.9 -38.7 22.7 59.1 1.4 109 134 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.934 110.0 49.8 -60.8 -42.8 23.4 55.4 1.5 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -2,-0.2 0.930 111.3 48.3 -60.9 -43.8 24.7 55.9 5.0 111 136 A N H X S+ 0 0 21 -4,-2.4 4,-2.1 2,-0.2 -1,-0.2 0.897 109.1 51.9 -64.6 -41.1 21.6 57.8 6.1 112 137 A L H X S+ 0 0 32 -4,-2.6 4,-1.4 1,-0.2 -1,-0.2 0.940 114.4 44.0 -60.0 -44.5 19.2 55.2 4.6 113 138 A L H X S+ 0 0 0 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.895 108.9 58.2 -65.2 -41.1 21.1 52.5 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.7 1,-0.2 3,-0.8 0.889 102.6 53.3 -58.8 -40.6 21.2 54.6 9.7 115 140 A A H ><5S+ 0 0 60 -4,-2.1 3,-2.1 1,-0.2 -1,-0.2 0.931 102.7 58.8 -61.8 -42.5 17.4 54.8 9.7 116 141 A T H 3<5S+ 0 0 31 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.725 106.4 47.7 -61.2 -22.4 17.1 51.0 9.5 117 142 A V T <<5S- 0 0 19 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.277 132.5 -86.9-100.9 12.5 19.1 50.6 12.8 118 143 A G T <>5 - 0 0 53 -3,-2.1 4,-1.6 -4,-0.2 3,-0.3 0.706 66.1 -90.4 94.2 21.9 17.1 53.2 14.7 119 144 A G H > S+ 0 0 11 0, 0.0 4,-2.2 0, 0.0 17,-0.5 0.878 142.8 51.4 -52.1 -41.1 21.9 57.9 15.6 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.909 109.6 49.2 -66.1 -40.3 20.3 56.8 18.9 122 147 A G H X S+ 0 0 19 -4,-1.6 4,-1.9 2,-0.2 -1,-0.2 0.876 110.9 48.9 -66.0 -37.8 19.9 53.2 17.7 123 148 A L H X S+ 0 0 2 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.898 110.9 51.5 -68.8 -36.7 23.5 53.0 16.5 124 149 A T H X S+ 0 0 24 -4,-2.2 4,-2.3 13,-0.3 -2,-0.2 0.913 108.3 51.5 -63.9 -39.2 24.6 54.4 19.8 125 150 A A H X S+ 0 0 48 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.880 107.4 53.2 -65.6 -36.2 22.5 51.7 21.6 126 151 A F H X S+ 0 0 24 -4,-1.9 4,-1.6 2,-0.2 -1,-0.2 0.919 107.7 51.5 -64.7 -41.0 24.2 49.1 19.4 127 152 A L H <>S+ 0 0 2 -4,-2.2 5,-2.8 1,-0.2 3,-0.4 0.934 109.2 48.9 -61.4 -43.3 27.6 50.4 20.5 128 153 A R H ><5S+ 0 0 85 -4,-2.3 3,-1.5 1,-0.2 -1,-0.2 0.888 107.0 58.7 -63.5 -35.8 26.5 50.1 24.2 129 154 A Q H 3<5S+ 0 0 162 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.845 107.1 45.4 -62.4 -33.9 25.4 46.5 23.4 130 155 A I T 3<5S- 0 0 10 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.308 127.3 -97.9 -93.3 11.0 28.8 45.5 22.2 131 156 A G T < 5S+ 0 0 38 -3,-1.5 2,-0.8 1,-0.2 -3,-0.2 0.631 81.1 131.2 89.3 10.5 30.5 47.2 25.2 132 157 A D < + 0 0 6 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.895 22.5 170.5 -97.4 111.9 31.6 50.5 23.8 133 158 A N S S+ 0 0 117 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.206 70.3 49.9-105.6 15.4 30.3 53.1 26.3 134 159 A V S S+ 0 0 46 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.744 83.0 84.3-118.1 -51.7 32.2 56.0 24.8 135 160 A T + 0 0 0 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.330 57.8 179.1 -59.8 137.9 31.6 56.2 21.1 136 161 A R - 0 0 73 19,-2.6 2,-0.5 16,-0.1 19,-0.3 -0.997 23.9-157.7-146.8 139.6 28.4 58.1 20.2 137 162 A L + 0 0 2 -17,-0.5 -13,-0.3 -2,-0.3 -14,-0.1 -0.968 21.7 159.5-114.7 134.1 26.5 59.1 17.1 138 163 A D + 0 0 57 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.610 56.9 38.6-124.5 -26.1 24.0 62.0 17.5 139 164 A R S S- 0 0 30 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.693 79.5 -93.4-125.9 177.7 23.5 63.4 14.0 140 165 A W > - 0 0 98 -2,-0.2 4,-2.1 -3,-0.1 -1,-0.1 -0.427 54.5 -75.3 -93.1 165.2 23.0 62.3 10.4 141 166 A A T 4 S+ 0 0 1 -34,-0.2 4,-0.1 1,-0.2 -33,-0.1 0.607 124.1 32.9 -27.0 -50.0 25.5 62.0 7.5 142 167 A T T >4 S+ 0 0 47 1,-0.1 3,-1.5 2,-0.1 -1,-0.2 0.964 119.4 47.3 -79.6 -54.8 26.1 65.6 6.6 143 168 A E G >4 S+ 0 0 103 1,-0.3 3,-1.5 2,-0.1 -2,-0.2 0.718 94.9 74.1 -61.0 -25.0 25.8 67.3 9.9 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.4 0.579 86.5 64.6 -70.3 -5.3 28.0 64.9 11.9 145 170 A N G < + 0 0 27 -3,-1.5 69,-2.6 1,-0.2 -1,-0.3 0.351 67.0 105.5 -97.1 6.9 31.2 66.3 10.4 146 171 A E < - 0 0 75 -3,-1.5 -1,-0.2 67,-0.2 -2,-0.1 0.794 58.8-164.7 -58.5 -31.7 30.8 69.8 11.9 147 172 A A - 0 0 8 -3,-0.4 93,-0.2 1,-0.1 70,-0.1 0.892 9.4-170.1 44.6 55.9 33.6 69.2 14.5 148 173 A L > - 0 0 56 1,-0.1 3,-2.0 5,-0.1 -1,-0.1 -0.513 35.3 -93.2 -73.2 139.3 32.7 72.2 16.7 149 174 A P T 3 S+ 0 0 84 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.282 107.8 3.8 -55.5 133.4 35.3 72.8 19.4 150 175 A G T 3 S+ 0 0 83 1,-0.2 2,-0.7 -3,-0.1 -2,-0.0 0.515 92.6 137.5 70.4 6.5 34.4 71.1 22.6 151 176 A D < - 0 0 35 -3,-2.0 -1,-0.2 1,-0.1 -4,-0.0 -0.768 38.5-164.8 -90.6 114.8 31.3 69.4 21.2 152 177 A A > + 0 0 27 -2,-0.7 3,-0.9 -3,-0.1 -1,-0.1 0.550 51.2 117.1 -75.6 -8.7 31.1 65.7 22.3 153 178 A R T 3 S+ 0 0 88 1,-0.2 -6,-0.1 -5,-0.1 -16,-0.1 -0.323 80.9 6.0 -62.7 142.1 28.5 64.9 19.6 154 179 A D T 3 S+ 0 0 0 1,-0.2 -111,-2.3 -112,-0.1 -110,-0.5 0.819 100.8 136.7 58.3 38.5 29.5 62.2 17.0 155 180 A T E < +E 42 0B 1 -3,-0.9 -19,-2.6 -19,-0.3 2,-0.3 -0.704 31.0 175.9-117.2 162.7 32.8 61.4 18.7 156 181 A T E -E 41 0B 0 -115,-2.2 -115,-2.4 -2,-0.2 3,-0.1 -0.775 27.4-121.0-141.8-176.3 34.8 58.4 19.6 157 182 A T > - 0 0 5 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.940 27.4-114.1-128.1 154.0 38.3 57.9 21.1 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.928 117.7 49.1 -53.7 -44.3 41.1 56.1 19.4 159 184 A A H > S+ 0 0 27 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.906 113.3 45.0 -63.4 -43.9 41.0 53.4 22.1 160 185 A S H > S+ 0 0 19 -123,-0.4 4,-2.7 2,-0.2 -1,-0.2 0.917 113.6 49.3 -67.8 -43.6 37.3 52.9 21.8 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.915 112.1 47.8 -63.9 -40.6 37.2 52.8 18.1 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.942 113.9 46.9 -64.4 -46.0 40.0 50.3 17.8 163 188 A A H X S+ 0 0 34 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.912 113.8 48.9 -62.4 -41.1 38.4 48.0 20.4 164 189 A T H X S+ 0 0 1 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.913 109.9 50.5 -66.8 -41.5 35.1 48.3 18.6 165 190 A L H X S+ 0 0 3 -4,-2.8 4,-2.4 1,-0.2 5,-0.2 0.925 111.2 49.1 -61.9 -42.6 36.6 47.6 15.2 166 191 A R H X>S+ 0 0 69 -4,-2.4 4,-2.5 1,-0.2 5,-0.7 0.922 109.8 52.2 -62.4 -41.4 38.3 44.5 16.7 167 192 A K H X5S+ 0 0 40 -4,-2.4 4,-1.4 1,-0.2 6,-0.6 0.926 112.7 44.8 -60.6 -43.6 35.0 43.4 18.3 168 193 A L H <5S+ 0 0 1 -4,-2.5 6,-0.2 1,-0.2 -1,-0.2 0.881 119.8 39.3 -69.6 -37.1 33.2 43.7 15.0 169 194 A L H <5S+ 0 0 16 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.748 134.8 8.2 -84.3 -25.2 35.8 42.0 12.9 170 195 A T H <5S+ 0 0 48 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.591 97.2 86.4-135.9 -10.6 36.9 39.2 15.2 171 196 A S S < - 0 0 48 -2,-0.3 4,-2.7 -119,-0.2 5,-0.2 -0.111 36.2-102.2 -63.7 167.8 28.7 35.6 12.2 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.938 123.8 48.4 -60.2 -45.4 31.6 34.3 10.2 177 202 A R H > S+ 0 0 196 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.896 112.5 48.3 -63.7 -40.0 30.1 35.4 6.9 178 203 A S H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.883 109.2 51.7 -68.0 -38.8 29.3 38.9 8.4 179 204 A Q H X S+ 0 0 33 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.911 112.1 48.5 -61.8 -41.1 32.8 39.3 9.8 180 205 A R H X S+ 0 0 179 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.897 110.6 50.8 -66.7 -38.6 34.2 38.4 6.3 181 206 A Q H X S+ 0 0 57 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.915 108.5 49.9 -65.6 -43.8 31.8 40.9 4.7 182 207 A L H X S+ 0 0 0 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.925 112.6 48.2 -63.1 -42.6 32.7 43.8 6.9 183 208 A L H X S+ 0 0 58 -4,-2.0 4,-2.5 1,-0.2 -1,-0.2 0.929 109.9 51.6 -62.7 -45.3 36.4 43.2 6.3 184 209 A Q H X S+ 0 0 88 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.882 104.7 56.2 -63.0 -38.5 35.9 42.9 2.5 185 210 A W H < S+ 0 0 12 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.925 110.5 45.8 -58.5 -41.5 34.0 46.2 2.4 186 211 A M H >< S+ 0 0 1 -4,-1.7 22,-1.8 1,-0.2 3,-1.4 0.895 110.2 52.9 -66.8 -40.2 37.1 47.9 4.0 187 212 A V H 3< S+ 0 0 33 -4,-2.5 -1,-0.2 20,-0.3 -2,-0.2 0.861 107.8 54.5 -60.6 -33.4 39.4 46.1 1.7 188 213 A D T 3< S+ 0 0 65 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.316 72.9 142.6 -86.6 9.2 37.3 47.5 -1.2 189 214 A D < - 0 0 0 -3,-1.4 4,-0.3 19,-0.2 -86,-0.2 -0.272 28.1-173.6 -54.5 124.2 37.5 51.2 -0.2 190 215 A R S S+ 0 0 132 -87,-2.6 5,-0.2 3,-0.2 -1,-0.2 0.681 73.5 64.7 -92.9 -21.0 37.8 53.2 -3.4 191 216 A V S S- 0 0 71 -88,-0.7 -1,-0.1 1,-0.1 4,-0.1 0.923 128.3 -5.7 -70.3 -47.0 38.4 56.6 -1.8 192 217 A A S > S+ 0 0 10 16,-0.1 4,-2.9 -89,-0.1 5,-0.3 0.613 111.5 85.1-123.8 -18.7 41.7 55.9 -0.2 193 218 A G H > S+ 0 0 0 -4,-0.3 4,-2.5 1,-0.2 5,-0.2 0.937 96.1 42.0 -52.4 -59.5 42.6 52.2 -0.7 194 219 A P H > S+ 0 0 57 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.901 115.6 51.4 -56.1 -43.6 44.2 52.5 -4.1 195 220 A L H > S+ 0 0 111 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.931 110.2 48.3 -60.8 -46.7 46.0 55.7 -3.2 196 221 A I H >X S+ 0 0 34 -4,-2.9 3,-1.4 1,-0.2 4,-1.1 0.934 109.7 52.6 -60.7 -42.7 47.5 54.1 -0.0 197 222 A R H 3< S+ 0 0 98 -4,-2.5 3,-0.5 -5,-0.3 -1,-0.2 0.879 100.3 63.1 -61.5 -34.1 48.6 51.1 -2.0 198 223 A S H 3< S+ 0 0 88 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.721 113.7 33.4 -63.5 -21.7 50.4 53.4 -4.4 199 224 A V H << S+ 0 0 110 -3,-1.4 -1,-0.2 -4,-0.7 -2,-0.2 0.446 97.0 99.5-112.3 -3.0 52.7 54.6 -1.6 200 225 A L S < S- 0 0 31 -4,-1.1 3,-0.1 -3,-0.5 4,-0.0 -0.637 79.3-110.5 -84.9 141.7 53.0 51.4 0.4 201 226 A P > - 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