==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAY-04 1TDL . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR T.SUN,C.R.BETHEL,R.A.BONOMO,J.R.KNOX . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11336.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 186 70.2 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 . 7 2.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.8 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 . 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 0 0 0 1 0 0 1 2 2 1 0 1 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 67 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 153.9 36.7 30.6 9.7 2 27 A P - 0 0 50 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.098 360.0 -59.9 -79.3-177.9 37.0 30.8 13.5 3 28 A Q > - 0 0 97 1,-0.1 4,-2.4 258,-0.1 5,-0.2 -0.263 55.9-107.7 -62.1 153.0 35.2 28.6 16.0 4 29 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.899 117.7 47.5 -47.8 -52.9 31.4 28.6 15.8 5 30 A L H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.884 112.5 49.6 -61.6 -39.4 30.8 30.6 19.0 6 31 A E H > S+ 0 0 98 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.884 111.1 49.7 -68.0 -36.8 33.4 33.2 18.0 7 32 A Q H X S+ 0 0 24 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.915 107.7 53.7 -67.0 -42.3 31.8 33.6 14.6 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-1.5 -5,-0.2 -1,-0.2 0.915 109.9 48.6 -57.3 -43.0 28.4 34.0 16.1 9 34 A K H X S+ 0 0 91 -4,-1.9 4,-2.2 1,-0.2 3,-0.3 0.924 108.5 52.2 -63.9 -45.1 29.8 36.8 18.3 10 35 A L H X S+ 0 0 76 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.863 105.9 57.2 -58.7 -36.2 31.4 38.5 15.3 11 36 A S H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 6,-0.3 0.886 106.2 47.3 -63.5 -40.6 28.1 38.3 13.5 12 37 A E H X>S+ 0 0 30 -4,-1.5 4,-2.6 -3,-0.3 5,-0.5 0.921 112.4 51.2 -66.7 -40.9 26.4 40.3 16.3 13 38 A S H <5S+ 0 0 92 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.938 115.8 40.0 -59.0 -50.1 29.2 42.8 16.3 14 39 A Q H <5S+ 0 0 121 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.850 123.1 39.6 -70.6 -35.2 29.0 43.4 12.6 15 40 A L H <5S- 0 0 8 -4,-2.4 228,-0.4 -5,-0.2 -2,-0.2 0.714 91.9-139.2 -87.3 -23.0 25.2 43.3 12.4 16 41 A S T <5S+ 0 0 96 -4,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.708 70.2 105.0 68.1 20.5 24.4 45.2 15.6 17 42 A G S -A 232 0A 23 5,-2.5 4,-2.1 -2,-0.4 207,-0.3 -0.526 27.1-148.7 -66.1 126.2 22.4 16.1 17.3 26 51 A L T 4 S+ 0 0 22 205,-2.5 -1,-0.2 -2,-0.3 206,-0.1 0.914 91.2 47.7 -66.1 -42.1 19.3 15.0 15.5 27 52 A A T 4 S+ 0 0 78 204,-0.5 -1,-0.2 1,-0.1 205,-0.1 0.891 129.9 15.8 -68.2 -40.9 19.4 11.4 16.7 28 53 A S T 4 S- 0 0 70 2,-0.1 -2,-0.2 0, 0.0 -1,-0.1 0.684 91.6-122.3-109.4 -22.6 20.0 12.0 20.4 29 54 A G < + 0 0 19 -4,-2.1 2,-0.1 1,-0.3 -3,-0.1 0.531 49.2 163.0 90.6 5.1 19.2 15.7 21.1 30 55 A R - 0 0 109 -5,-0.1 -5,-2.5 -6,-0.1 2,-0.6 -0.403 35.7-134.2 -60.2 127.8 22.7 16.4 22.5 31 56 A T E +B 24 0A 79 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.774 31.7 169.4 -88.9 120.3 23.2 20.2 22.5 32 57 A L E + 0 0 39 -9,-2.9 2,-0.4 -2,-0.6 -1,-0.2 0.885 66.9 18.8 -94.7 -51.8 26.6 21.1 21.0 33 58 A T E +B 23 0A 14 -10,-1.1 -10,-2.2 2,-0.0 2,-0.4 -0.986 64.2 176.5-125.6 133.8 26.4 24.9 20.6 34 59 A A E +B 22 0A 56 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.964 3.8 169.6-141.1 120.7 23.9 27.2 22.3 35 60 A W E S-B 21 0A 55 -14,-2.7 -14,-2.6 -2,-0.4 4,-0.1 -0.982 79.9 -20.2-134.6 120.5 23.9 31.0 22.0 36 61 A R S > S+ 0 0 74 -2,-0.4 3,-1.5 -16,-0.2 123,-0.1 0.858 87.0 158.0 48.7 36.9 20.9 33.1 23.4 37 62 A A T 3 + 0 0 12 1,-0.3 122,-2.5 -16,-0.1 123,-0.5 0.661 66.5 45.2 -65.9 -19.5 19.1 29.7 23.1 38 63 A D T 3 S+ 0 0 139 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.245 92.8 102.1-108.4 10.6 16.5 30.7 25.7 39 64 A E S < S- 0 0 61 -3,-1.5 2,-0.3 -4,-0.1 120,-0.1 -0.667 77.0-106.1 -93.9 151.1 15.8 34.2 24.2 40 65 A R + 0 0 86 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.561 38.1 172.9 -82.5 139.9 12.8 35.0 22.1 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.2 -2,-0.3 2,-0.1 -0.992 40.7-100.1-141.6 143.1 13.0 35.5 18.3 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.460 26.9-150.3 -64.1 134.5 10.3 35.9 15.7 43 68 A M > + 0 0 4 111,-2.2 3,-1.7 93,-0.2 112,-0.1 0.821 26.2 177.6 -74.1 -34.0 9.8 32.6 13.9 44 69 A M G > - 0 0 0 110,-0.5 3,-1.8 100,-0.4 -1,-0.1 -0.252 67.9 -19.2 58.2-150.4 8.7 34.1 10.6 45 70 A S G > S+ 0 0 15 1,-0.3 3,-1.8 167,-0.2 -1,-0.3 0.551 120.5 85.5 -65.8 -6.4 8.0 31.5 8.0 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.5 1,-0.3 4,-0.6 0.746 74.8 75.5 -66.0 -16.6 10.0 28.9 9.8 47 72 A F H <> S+ 0 0 1 -3,-1.8 4,-2.4 1,-0.3 3,-0.3 0.728 75.1 80.1 -64.9 -19.7 6.7 28.2 11.7 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.1 1,-0.2 -1,-0.3 0.765 85.3 57.1 -60.7 -25.9 5.5 26.5 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.5 4,-1.1 -4,-0.2 -1,-0.2 0.922 109.3 44.6 -71.5 -41.4 7.4 23.3 9.4 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.0 -3,-0.3 3,-0.2 0.913 110.2 57.8 -65.7 -42.0 5.6 23.1 12.8 51 76 A L H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 3,-0.4 0.940 108.2 43.7 -52.0 -54.5 2.3 23.9 11.0 52 77 A a H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.740 107.0 61.6 -68.5 -18.9 2.6 20.9 8.7 53 78 A G H X S+ 0 0 0 -4,-1.1 4,-1.6 -3,-0.2 -1,-0.2 0.898 105.4 47.2 -70.2 -38.3 3.7 18.8 11.6 54 79 A A H X S+ 0 0 4 -4,-2.0 4,-1.7 -3,-0.4 -2,-0.2 0.875 111.1 51.9 -68.6 -36.9 0.3 19.5 13.2 55 80 A V H X S+ 0 0 0 -4,-1.8 4,-2.0 1,-0.2 -2,-0.2 0.924 108.8 49.5 -64.2 -45.1 -1.4 18.7 9.9 56 81 A L H X S+ 0 0 1 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.847 106.3 57.2 -63.3 -33.5 0.4 15.3 9.7 57 82 A A H X S+ 0 0 27 -4,-1.6 4,-1.8 1,-0.2 -1,-0.2 0.909 106.9 48.5 -63.2 -42.3 -0.7 14.6 13.3 58 83 A R H X>S+ 0 0 73 -4,-1.7 5,-2.6 2,-0.2 6,-0.8 0.884 110.4 51.5 -64.5 -38.9 -4.3 15.1 12.2 59 84 A V H ><5S+ 0 0 38 -4,-2.0 3,-1.3 4,-0.2 -2,-0.2 0.935 108.5 51.0 -62.9 -45.9 -3.7 12.8 9.2 60 85 A D H 3<5S+ 0 0 62 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.860 110.2 49.9 -58.7 -37.7 -2.3 10.1 11.6 61 86 A A H 3<5S- 0 0 69 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.530 118.0-113.4 -79.2 -8.6 -5.3 10.4 13.8 62 87 A G T <<5S+ 0 0 63 -3,-1.3 -3,-0.2 -4,-0.5 -2,-0.1 0.600 89.6 111.2 86.0 12.8 -7.6 10.0 10.8 63 88 A D S - 0 0 116 -2,-0.3 3,-0.8 1,-0.1 29,-0.4 -0.999 17.7-142.3-136.9 136.1 -6.0 13.4 4.5 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-3.0 1,-0.2 30,-0.5 0.772 105.8 59.4 -67.6 -21.5 -3.1 14.8 2.5 67 92 A E T 3 S+ 0 0 139 27,-0.2 -1,-0.2 26,-0.2 2,-0.0 0.735 76.0 116.6 -75.9 -24.4 -5.2 13.9 -0.6 68 93 A R < - 0 0 97 -3,-0.8 26,-1.8 25,-0.1 2,-0.5 -0.229 62.4-137.7 -52.6 120.5 -8.2 16.1 0.5 69 94 A K E -F 93 0C 99 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.699 14.1-158.0 -86.8 126.0 -8.6 18.8 -2.1 70 95 A I E -F 92 0C 25 22,-3.4 22,-2.0 -2,-0.5 2,-0.5 -0.887 1.9-154.9-105.7 128.1 -9.4 22.2 -0.8 71 96 A H + 0 0 123 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.878 22.1 174.5-101.7 128.1 -11.1 24.8 -3.0 72 97 A Y - 0 0 10 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.795 22.5-119.1-128.7 173.9 -10.4 28.4 -2.1 73 98 A R > - 0 0 160 -2,-0.3 3,-1.9 1,-0.1 4,-0.4 -0.752 25.7-112.3-115.4 161.8 -11.2 31.8 -3.5 74 99 A Q G > S+ 0 0 142 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.845 116.0 62.1 -58.9 -35.1 -9.1 34.8 -4.7 75 100 A Q G 3 S+ 0 0 162 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.639 95.4 63.4 -66.3 -13.6 -10.2 36.8 -1.7 76 101 A D G < S+ 0 0 68 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.645 83.7 102.5 -84.1 -16.7 -8.5 34.2 0.5 77 102 A L < - 0 0 43 -3,-1.6 2,-0.2 -4,-0.4 3,-0.1 -0.440 49.7-172.9 -74.9 140.8 -5.1 35.0 -0.9 78 103 A V - 0 0 48 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.628 46.2 -45.5-119.0 179.8 -2.5 37.1 0.9 79 104 A D S S+ 0 0 121 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.225 116.6 15.4 -54.0 126.7 0.9 38.5 -0.2 80 105 A Y + 0 0 128 1,-0.1 27,-2.5 27,-0.1 28,-0.5 0.982 62.6 156.2 70.8 88.3 3.2 36.0 -2.0 81 106 A S > + 0 0 5 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.483 2.7 163.0-137.1 61.5 1.3 33.0 -3.3 82 107 A P T 4 S+ 0 0 37 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.775 82.6 25.5 -53.4 -33.2 3.4 31.7 -6.2 83 108 A V T >4 S+ 0 0 32 2,-0.1 3,-1.9 -3,-0.1 4,-0.3 0.872 120.0 52.4 -98.3 -52.4 1.7 28.3 -6.2 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.4 2,-0.2 7,-0.1 0.797 99.9 63.2 -57.6 -31.7 -1.7 28.9 -4.7 85 110 A E G 3< S+ 0 0 94 -4,-2.2 3,-0.4 1,-0.3 -1,-0.3 0.672 98.3 58.8 -69.2 -12.9 -2.6 31.8 -7.1 86 111 A K G < S+ 0 0 140 -3,-1.9 -1,-0.3 -5,-0.2 3,-0.2 0.521 100.8 55.5 -91.8 -6.0 -2.4 29.3 -9.9 87 112 A H <> + 0 0 47 -3,-1.4 4,-1.8 -4,-0.3 -15,-0.3 -0.155 59.4 118.3-121.7 42.3 -5.1 27.0 -8.6 88 113 A L T 4 S+ 0 0 60 -3,-0.4 -1,-0.1 1,-0.2 -16,-0.1 0.808 86.1 43.4 -73.3 -28.2 -8.2 29.1 -8.1 89 114 A A T 4 S+ 0 0 101 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.811 128.2 23.1 -86.8 -32.9 -10.0 27.0 -10.6 90 115 A D T 4 S- 0 0 75 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.531 94.5-140.7-115.0 -6.6 -9.0 23.5 -9.5 91 116 A G < - 0 0 1 -4,-1.8 2,-0.3 -19,-0.1 -20,-0.2 -0.099 15.7 -98.0 75.8-178.7 -7.9 23.8 -5.9 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.4 -4,-0.1 2,-0.1 -0.993 25.7-115.6-142.6 146.1 -5.0 22.1 -4.1 93 118 A T E > -F 69 0C 31 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.398 32.4-111.6 -77.4 160.0 -4.7 19.0 -1.9 94 119 A V H > S+ 0 0 0 -26,-1.8 4,-2.1 -29,-0.4 -28,-0.2 0.919 122.3 50.4 -57.1 -42.9 -3.8 19.4 1.8 95 120 A G H > S+ 0 0 12 -29,-3.0 4,-2.2 1,-0.2 -1,-0.2 0.898 109.2 50.6 -62.2 -40.6 -0.5 17.7 0.9 96 121 A E H > S+ 0 0 86 -30,-0.5 4,-2.5 1,-0.2 -1,-0.2 0.854 107.5 54.7 -64.4 -35.6 0.1 20.1 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.910 108.5 47.2 -65.1 -42.4 -0.6 23.0 0.3 98 123 A a H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.916 112.3 50.2 -65.6 -41.3 2.1 21.8 2.8 99 124 A A H X>S+ 0 0 27 -4,-2.2 4,-2.8 1,-0.2 5,-0.5 0.916 112.9 46.8 -62.5 -41.9 4.5 21.3 -0.1 100 125 A A H X5S+ 0 0 3 -4,-2.5 6,-2.2 3,-0.2 4,-1.4 0.916 114.2 47.0 -66.4 -43.4 3.8 24.8 -1.4 101 126 A A H X5S+ 0 0 0 -4,-2.7 4,-0.6 4,-0.2 -2,-0.2 0.938 123.1 32.9 -63.9 -47.4 4.1 26.4 2.1 102 127 A I H <5S+ 0 0 0 -4,-2.9 108,-0.2 -5,-0.2 89,-0.2 0.898 128.1 33.2 -79.7 -42.2 7.3 24.7 3.0 103 128 A T H <5S+ 0 0 18 -4,-2.8 87,-2.8 -5,-0.3 88,-0.6 0.706 132.2 26.6 -90.4 -19.9 9.1 24.4 -0.4 104 129 A M H < - 0 0 0 -6,-2.2 4,-1.4 1,-0.2 -1,-0.2 -0.463 14.6-168.2 -66.0 114.8 3.6 30.2 -0.3 107 132 A N H > S+ 0 0 14 -27,-2.5 4,-2.1 -2,-0.5 34,-0.3 0.832 83.6 51.1 -75.7 -34.5 1.8 32.3 2.3 108 133 A S H > S+ 0 0 0 -28,-0.5 4,-2.4 -30,-0.3 5,-0.2 0.895 108.0 53.8 -70.2 -38.6 -1.8 31.7 1.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.923 109.2 50.0 -59.6 -42.2 -1.1 28.0 1.3 110 135 A A H X S+ 0 0 0 -4,-1.4 4,-2.8 1,-0.2 -2,-0.2 0.920 109.6 49.4 -62.2 -45.6 0.1 28.4 4.9 111 136 A N H X S+ 0 0 20 -4,-2.1 4,-1.8 2,-0.2 -1,-0.2 0.877 109.1 52.7 -62.8 -37.9 -3.0 30.4 6.0 112 137 A L H X S+ 0 0 31 -4,-2.4 4,-1.4 1,-0.2 -1,-0.2 0.932 113.6 43.6 -62.8 -43.9 -5.3 27.8 4.5 113 138 A L H X S+ 0 0 0 -4,-2.0 4,-1.0 1,-0.2 -2,-0.2 0.884 108.2 58.3 -67.1 -40.7 -3.5 25.1 6.4 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.5 1,-0.2 3,-0.6 0.876 103.3 54.7 -58.4 -36.7 -3.4 27.2 9.6 115 140 A A H ><5S+ 0 0 58 -4,-1.8 3,-2.0 1,-0.2 -1,-0.2 0.936 101.5 57.5 -62.5 -46.0 -7.2 27.4 9.5 116 141 A T H 3<5S+ 0 0 32 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.734 107.1 48.7 -58.6 -24.5 -7.6 23.6 9.3 117 142 A V T <<5S- 0 0 19 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.237 130.8 -85.4-102.4 15.3 -5.7 23.2 12.6 118 143 A G T <>5 - 0 0 52 -3,-2.0 4,-1.9 4,-0.1 3,-0.3 0.703 66.7 -96.6 92.7 20.5 -7.6 25.8 14.6 119 144 A G H > S+ 0 0 12 0, 0.0 4,-2.1 0, 0.0 17,-0.4 0.881 143.4 49.9 -50.3 -43.5 -2.8 30.4 15.6 121 146 A A H > S+ 0 0 75 -3,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.910 110.0 50.5 -64.5 -41.8 -4.4 29.3 18.8 122 147 A G H X S+ 0 0 21 -4,-1.9 4,-1.7 1,-0.2 -1,-0.2 0.861 111.1 47.6 -64.9 -37.1 -4.9 25.8 17.6 123 148 A L H X S+ 0 0 2 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.882 110.5 52.0 -71.5 -37.9 -1.2 25.5 16.5 124 149 A T H X S+ 0 0 24 -4,-2.1 4,-2.1 -5,-0.3 -2,-0.2 0.887 108.4 51.4 -65.0 -37.2 -0.1 26.9 19.8 125 150 A A H X S+ 0 0 44 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.892 107.5 53.8 -65.2 -39.0 -2.2 24.3 21.6 126 151 A F H X S+ 0 0 25 -4,-1.7 4,-1.2 1,-0.2 -2,-0.2 0.901 107.3 50.5 -61.3 -42.5 -0.6 21.6 19.4 127 152 A L H ><>S+ 0 0 2 -4,-2.1 5,-2.7 1,-0.2 3,-0.6 0.918 108.8 51.0 -62.5 -42.9 2.9 22.8 20.5 128 153 A R H ><5S+ 0 0 87 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.888 106.3 57.4 -61.5 -36.6 1.8 22.6 24.2 129 154 A Q H 3<5S+ 0 0 154 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.772 106.5 47.1 -65.3 -29.1 0.6 19.1 23.5 130 155 A I T <<5S- 0 0 12 -4,-1.2 -1,-0.3 -3,-0.6 -2,-0.2 0.259 127.5 -96.1 -96.9 11.8 4.0 18.0 22.3 131 156 A G T < 5S+ 0 0 38 -3,-1.4 2,-0.9 1,-0.2 -3,-0.2 0.572 81.6 132.4 91.3 7.4 5.8 19.6 25.3 132 157 A D < + 0 0 6 -5,-2.7 -1,-0.2 -6,-0.2 -2,-0.1 -0.831 22.4 171.2 -94.3 104.1 6.8 22.9 23.9 133 158 A N S S+ 0 0 119 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.193 70.5 47.5 -98.4 18.4 5.7 25.4 26.5 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.733 82.3 86.6-121.0 -53.5 7.5 28.4 24.9 135 160 A T - 0 0 0 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.211 55.0-179.3 -55.5 141.6 6.8 28.7 21.2 136 161 A R - 0 0 77 19,-2.6 2,-0.5 16,-0.1 19,-0.4 -0.992 23.1-159.7-149.7 137.7 3.7 30.6 20.3 137 162 A L + 0 0 3 -17,-0.4 -13,-0.2 -2,-0.3 -14,-0.1 -0.971 20.6 160.6-114.5 133.5 1.9 31.7 17.1 138 163 A D + 0 0 60 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.617 58.1 35.5-123.6 -24.8 -0.6 34.6 17.5 139 164 A R S S- 0 0 33 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.685 70.9-114.4-127.2 178.3 -1.1 35.9 13.9 140 165 A W > - 0 0 99 -2,-0.2 4,-2.2 1,-0.1 2,-0.3 -0.507 55.8 -40.4-106.1 174.8 -1.4 34.8 10.3 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.3 -62,-0.0 -0.618 119.5 9.1 -76.0 139.5 0.8 35.5 7.2 142 167 A T T >4 S+ 0 0 44 -2,-0.3 3,-2.0 -64,-0.1 -1,-0.3 -0.991 121.3 58.8-103.5 2.9 2.0 38.0 6.6 143 168 A E G >4 S+ 0 0 112 1,-0.3 3,-2.1 2,-0.2 -2,-0.2 0.785 92.7 73.4 -57.1 -28.7 1.4 40.0 9.8 144 169 A L G 3< S+ 0 0 1 -4,-2.2 -100,-0.4 1,-0.3 3,-0.4 0.615 88.4 63.5 -63.2 -10.0 3.3 37.4 11.9 145 170 A N G < + 0 0 18 -3,-2.0 69,-2.2 -5,-0.2 -1,-0.3 0.357 68.5 105.6 -94.9 5.1 6.5 38.7 10.3 146 171 A E < - 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0 0 4 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.939 27.6-114.3-129.6 153.9 13.5 30.3 21.2 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.916 117.6 48.5 -54.8 -43.5 16.4 28.5 19.5 159 184 A A H > S+ 0 0 28 -122,-2.5 4,-2.3 2,-0.2 5,-0.2 0.907 113.0 46.4 -63.1 -44.9 16.3 25.8 22.1 160 185 A S H > S+ 0 0 19 -123,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.922 113.8 47.4 -65.0 -46.5 12.5 25.3 21.9 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.901 112.4 49.2 -63.6 -42.6 12.4 25.2 18.1 162 187 A A H X S+ 0 0 0 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.947 114.0 45.9 -62.2 -47.7 15.3 22.7 17.9 163 188 A A H X S+ 0 0 33 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.904 113.9 49.2 -61.3 -42.6 13.7 20.4 20.4 164 189 A T H X S+ 0 0 1 -4,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.912 110.3 49.6 -64.8 -44.3 10.3 20.7 18.7 165 190 A L H X S+ 0 0 3 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.922 111.1 50.2 -61.5 -43.0 11.7 20.0 15.3 166 191 A R H X>S+ 0 0 68 -4,-2.3 4,-2.5 -5,-0.2 5,-0.7 0.898 109.3 52.1 -61.7 -40.1 13.5 16.9 16.7 167 192 A K H X5S+ 0 0 42 -4,-2.1 4,-1.3 3,-0.2 6,-0.6 0.927 112.1 45.4 -61.3 -46.7 10.3 15.7 18.3 168 193 A L H <5S+ 0 0 1 -4,-2.4 6,-0.2 1,-0.2 -2,-0.2 0.887 119.6 39.9 -66.3 -39.2 8.3 16.0 15.0 169 194 A L H <5S+ 0 0 14 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.776 134.5 8.0 -83.1 -27.1 11.0 14.3 12.9 170 195 A T H <5S+ 0 0 48 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.625 98.0 85.8-132.9 -15.5 12.2 11.5 15.2 171 196 A S S < - 0 0 46 -2,-0.3 4,-2.7 -119,-0.2 5,-0.2 -0.158 37.1-103.8 -63.8 165.2 3.8 8.0 12.2 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.937 123.0 48.1 -56.8 -49.0 6.8 6.7 10.3 177 202 A R H > S+ 0 0 194 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.888 111.9 49.8 -61.4 -39.3 5.3 7.8 7.0 178 203 A S H > S+ 0 0 8 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.907 109.2 50.5 -67.6 -40.7 4.5 11.3 8.4 179 204 A Q H X S+ 0 0 33 -4,-2.7 4,-1.9 1,-0.2 -1,-0.2 0.912 112.6 48.3 -61.9 -40.3 8.0 11.7 9.8 180 205 A R H X S+ 0 0 180 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.859 111.0 51.0 -67.2 -35.9 9.4 10.8 6.4 181 206 A Q H X S+ 0 0 58 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.929 108.9 49.0 -67.2 -47.1 7.0 13.2 4.7 182 207 A L H X S+ 0 0 1 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.907 112.5 50.1 -60.3 -41.1 7.9 16.2 6.9 183 208 A L H X S+ 0 0 60 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.936 108.8 50.7 -63.2 -46.3 11.6 15.5 6.3 184 209 A Q H X S+ 0 0 86 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.877 105.3 56.9 -62.0 -37.2 11.2 15.3 2.5 185 210 A W H < S+ 0 0 12 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.920 109.5 45.4 -60.3 -42.0 9.3 18.6 2.4 186 211 A M H >< S+ 0 0 2 -4,-1.6 22,-2.2 1,-0.2 3,-1.2 0.874 110.9 53.4 -68.2 -36.1 12.3 20.3 4.1 187 212 A V H 3< S+ 0 0 33 -4,-2.2 -2,-0.2 20,-0.3 -1,-0.2 0.891 106.9 54.5 -63.6 -38.3 14.7 18.5 1.7 188 213 A D T 3< S+ 0 0 54 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.340 72.8 142.4 -80.2 7.4 12.7 19.9 -1.2 189 214 A D < - 0 0 0 -3,-1.2 -86,-0.2 19,-0.2 -85,-0.1 -0.256 25.6-177.6 -52.6 127.2 12.9 23.6 -0.2 190 215 A R S S+ 0 0 145 -87,-2.8 -1,-0.2 3,-0.2 -86,-0.2 0.584 70.9 69.6-101.8 -14.0 13.3 25.6 -3.4 191 216 A V S S- 0 0 71 -88,-0.6 -1,-0.1 -89,-0.2 4,-0.1 0.944 128.7 -9.8 -69.9 -48.5 13.6 29.0 -1.8 192 217 A A S > S+ 0 0 10 16,-0.1 4,-2.8 -89,-0.1 5,-0.2 0.574 114.5 87.8-125.2 -20.3 17.0 28.5 -0.2 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.914 93.9 41.5 -48.3 -58.3 17.8 24.8 -0.7 194 219 A P H > S+ 0 0 65 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.893 114.7 52.4 -59.5 -41.6 19.4 25.0 -4.1 195 220 A L H > S+ 0 0 115 1,-0.2 4,-0.7 2,-0.2 -2,-0.2 0.931 109.9 48.6 -60.6 -47.4 21.3 28.2 -3.2 196 221 A I H >X S+ 0 0 36 -4,-2.8 3,-1.0 1,-0.2 4,-0.9 0.895 109.8 51.6 -60.8 -42.2 22.8 26.6 -0.1 197 222 A R H >< S+ 0 0 107 -4,-2.2 3,-0.6 1,-0.3 -1,-0.2 0.885 101.2 62.8 -63.5 -35.6 23.9 23.5 -2.0 198 223 A S H 3< S+ 0 0 87 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.733 114.4 33.2 -61.8 -22.4 25.6 25.7 -4.6 199 224 A V H << S+ 0 0 111 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.436 97.1 100.0-113.3 -1.4 27.9 26.9 -1.8 200 225 A L S << S- 0 0 32 -4,-0.9 3,-0.1 -3,-0.6 6,-0.0 -0.631 79.2-110.5 -85.2 142.3 28.2 23.8 0.4 201 226 A P > - 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