==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 30-JAN-08 3C4P . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR K.A.REYNOLDS,M.S.HANES,J.M.THOMSON,A.J.ANTCZAK,J.M.BERGER, . 430 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16830.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 283 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 0.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 90 20.9 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 . 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 0 0 0 PARALLEL BRIDGES PER LADDER . 2 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 0 111 0, 0.0 6,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 122.9 41.7 -65.1 -30.2 2 27 A P - 0 0 40 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.104 360.0-109.1 -67.4 154.0 40.3 -65.7 -26.7 3 28 A Q > - 0 0 102 1,-0.1 4,-2.8 258,-0.1 5,-0.2 -0.361 43.0 -99.7 -64.7 156.3 36.6 -66.0 -25.8 4 29 A P H > S+ 0 0 15 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.891 123.2 43.4 -49.1 -51.2 35.4 -63.0 -23.8 5 30 A L H > S+ 0 0 62 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.851 113.5 52.7 -68.7 -31.4 35.5 -64.7 -20.4 6 31 A E H > S+ 0 0 97 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 110.6 47.8 -61.9 -44.6 38.9 -66.2 -21.2 7 32 A Q H X S+ 0 0 28 -4,-2.8 4,-2.5 2,-0.2 -2,-0.2 0.900 110.0 52.4 -65.0 -40.3 40.2 -62.7 -22.1 8 33 A I H X S+ 0 0 0 -4,-2.4 4,-2.8 -5,-0.2 5,-0.2 0.932 109.2 49.3 -62.7 -42.7 38.8 -61.3 -18.9 9 34 A K H X S+ 0 0 124 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.912 111.3 49.6 -63.6 -39.9 40.6 -63.9 -16.8 10 35 A L H X S+ 0 0 77 -4,-2.2 4,-2.7 1,-0.2 -1,-0.2 0.916 111.6 50.2 -61.0 -41.9 43.8 -63.1 -18.7 11 36 A S H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 6,-0.4 0.908 110.1 47.7 -66.5 -42.5 43.2 -59.4 -18.0 12 37 A E H X>S+ 0 0 24 -4,-2.8 4,-1.9 1,-0.2 5,-0.6 0.919 113.8 49.1 -65.5 -39.4 42.6 -59.9 -14.3 13 38 A S H <5S+ 0 0 99 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.919 116.0 41.9 -63.7 -44.3 45.7 -62.1 -14.1 14 39 A Q H <5S+ 0 0 107 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.860 124.8 34.9 -72.0 -37.1 47.9 -59.6 -16.0 15 40 A L H <5S- 0 0 4 -4,-2.7 228,-0.4 -5,-0.2 -2,-0.2 0.672 91.9-136.0 -87.4 -19.2 46.5 -56.4 -14.2 16 41 A S T <5S+ 0 0 90 -4,-1.9 -3,-0.2 -5,-0.3 2,-0.1 0.808 70.0 118.3 51.6 34.1 45.9 -57.9 -10.7 17 42 A G S -A 232 0A 36 5,-2.8 4,-2.0 -2,-0.4 207,-0.2 -0.567 25.4-147.7 -66.9 128.7 20.8 -57.7 -26.1 26 51 A L T 4 S+ 0 0 20 205,-2.4 -1,-0.2 -2,-0.4 206,-0.1 0.930 89.8 44.9 -68.9 -45.0 19.5 -54.2 -26.7 27 52 A A T 4 S+ 0 0 85 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.951 127.4 24.6 -64.2 -50.6 16.0 -55.2 -28.0 28 53 A S T 4 S- 0 0 56 2,-0.1 -1,-0.2 1,-0.0 -2,-0.2 0.643 92.3-130.4 -93.7 -19.7 15.1 -57.9 -25.4 29 54 A G < + 0 0 17 -4,-2.0 -3,-0.1 1,-0.3 2,-0.1 0.477 53.1 153.5 79.5 1.9 17.3 -56.9 -22.4 30 55 A R - 0 0 189 -6,-0.1 -5,-2.8 1,-0.1 2,-0.6 -0.385 48.3-120.8 -67.6 140.7 18.5 -60.5 -22.2 31 56 A T E +B 24 0A 81 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.733 33.2 174.9 -82.3 120.4 22.0 -60.9 -20.6 32 57 A L E + 0 0 79 -9,-2.8 2,-0.3 -2,-0.6 -8,-0.2 0.827 67.1 8.2 -96.2 -40.3 24.3 -62.7 -23.1 33 58 A T E +B 23 0A 30 -10,-1.6 -10,-2.5 -29,-0.0 -1,-0.4 -0.992 69.0 179.5-145.0 143.9 27.6 -62.6 -21.2 34 59 A A E +B 22 0A 44 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.999 12.5 175.0-150.7 144.8 28.4 -61.6 -17.7 35 60 A W E S-B 21 0A 50 -14,-2.2 -14,-2.8 -2,-0.3 4,-0.1 -0.927 81.4 -17.6-154.4 124.1 31.4 -61.4 -15.3 36 61 A R S > S+ 0 0 64 -2,-0.3 3,-1.7 -16,-0.2 123,-0.1 0.848 84.1 157.8 45.4 38.9 31.3 -60.0 -11.8 37 62 A A T 3 + 0 0 16 1,-0.3 122,-2.3 121,-0.1 123,-0.4 0.666 65.6 47.4 -73.9 -14.2 28.1 -58.4 -12.9 38 63 A D T 3 S+ 0 0 139 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.300 91.3 102.1-106.0 8.5 26.7 -58.0 -9.4 39 64 A E S < S- 0 0 60 -3,-1.7 2,-0.3 -4,-0.1 120,-0.1 -0.658 76.1-111.2 -88.9 147.6 29.9 -56.5 -8.0 40 65 A R + 0 0 88 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.569 34.9 178.1 -80.6 142.1 30.2 -52.7 -7.4 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.3 -2,-0.3 2,-0.1 -0.989 38.2-100.3-135.7 143.0 32.5 -50.5 -9.5 42 67 A P E -E 155 0B 16 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.448 27.2-150.1 -59.1 133.7 33.1 -46.8 -9.4 43 68 A M > + 0 0 3 111,-2.4 3,-1.9 101,-0.1 112,-0.1 0.821 24.9 176.2 -73.4 -33.1 31.1 -45.1 -12.2 44 69 A M G > S- 0 0 1 110,-0.5 3,-1.9 100,-0.4 4,-0.2 -0.282 73.0 -15.6 50.7-144.7 33.5 -42.2 -12.8 45 70 A S G > S+ 0 0 3 1,-0.3 3,-2.1 167,-0.2 -1,-0.3 0.628 121.4 85.7 -65.8 -9.3 32.3 -40.2 -15.8 46 71 A T G X> S+ 0 0 0 -3,-1.9 3,-1.3 1,-0.3 4,-0.6 0.784 76.1 71.2 -61.6 -22.1 30.0 -43.0 -16.9 47 72 A F H <> S+ 0 0 2 -3,-1.9 4,-2.5 1,-0.2 3,-0.4 0.739 79.1 79.1 -60.5 -20.5 27.4 -41.6 -14.5 48 73 A K H <> S+ 0 0 0 -3,-2.1 4,-2.3 1,-0.3 -1,-0.2 0.721 84.3 58.6 -67.8 -20.3 27.0 -38.6 -16.9 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.3 -1,-0.3 0.902 109.6 44.4 -71.3 -40.2 24.8 -40.6 -19.2 50 75 A V H X S+ 0 0 1 -4,-0.6 4,-2.1 -3,-0.4 -2,-0.2 0.919 112.0 54.9 -66.2 -42.8 22.3 -41.1 -16.4 51 76 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.944 111.0 42.2 -52.3 -53.6 22.7 -37.5 -15.4 52 77 A a H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.791 108.8 60.8 -73.1 -22.5 21.8 -36.2 -18.8 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-1.9 2,-0.2 -1,-0.2 0.909 106.5 46.4 -60.2 -44.0 19.0 -38.8 -18.9 54 79 A A H X S+ 0 0 3 -4,-2.1 4,-1.5 2,-0.2 -2,-0.2 0.860 111.0 52.5 -67.4 -37.2 17.5 -37.1 -15.9 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.927 109.8 47.8 -62.8 -45.8 18.0 -33.7 -17.5 56 81 A L H X S+ 0 0 2 -4,-2.4 4,-3.2 1,-0.2 -2,-0.2 0.850 105.4 59.6 -66.1 -34.4 16.1 -34.9 -20.6 57 82 A A H X S+ 0 0 25 -4,-1.9 4,-1.5 2,-0.2 -1,-0.2 0.894 106.8 47.2 -58.6 -39.8 13.4 -36.3 -18.4 58 83 A R H <>S+ 0 0 78 -4,-1.5 5,-2.8 2,-0.2 6,-1.0 0.886 110.2 52.7 -68.7 -39.5 12.8 -32.8 -17.1 59 84 A V H ><5S+ 0 0 38 -4,-2.0 3,-2.0 4,-0.3 -2,-0.2 0.961 108.1 50.4 -57.4 -51.7 12.9 -31.4 -20.6 60 85 A D H 3<5S+ 0 0 60 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.842 109.9 51.6 -52.3 -37.5 10.2 -34.0 -21.6 61 86 A A T 3<5S- 0 0 66 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.433 117.2-113.4 -83.2 0.3 8.1 -32.9 -18.6 62 87 A G T < 5S+ 0 0 54 -3,-2.0 -3,-0.2 -4,-0.3 -2,-0.1 0.633 91.5 110.0 76.2 14.4 8.4 -29.2 -19.6 63 88 A D S - 0 0 87 -2,-0.3 3,-1.6 1,-0.1 29,-0.4 -0.999 16.8-143.9-127.9 134.5 14.9 -26.5 -21.7 66 91 A L T 3 S+ 0 0 30 -2,-0.4 29,-2.7 1,-0.3 30,-0.5 0.771 105.1 57.2 -62.7 -24.1 18.1 -27.5 -23.5 67 92 A E T 3 S+ 0 0 151 27,-0.2 -1,-0.3 26,-0.2 2,-0.2 0.523 78.4 118.8 -85.3 -5.7 18.4 -23.9 -24.6 68 93 A R < - 0 0 93 -3,-1.6 26,-2.0 25,-0.1 2,-0.4 -0.441 62.8-132.0 -66.4 129.3 18.3 -22.5 -21.1 69 94 A K E -F 93 0C 97 24,-0.2 2,-0.5 -2,-0.2 24,-0.3 -0.689 16.7-161.2 -88.3 127.4 21.4 -20.6 -20.3 70 95 A I E -F 92 0C 19 22,-3.2 22,-2.2 -2,-0.4 2,-0.4 -0.929 3.7-158.8-107.4 128.9 23.2 -21.3 -17.0 71 96 A H + 0 0 134 -2,-0.5 2,-0.2 20,-0.2 17,-0.1 -0.879 18.8 173.3-105.8 141.3 25.7 -18.7 -15.7 72 97 A Y - 0 0 19 16,-0.4 2,-0.2 -2,-0.4 19,-0.1 -0.725 16.9-130.8-141.2-174.8 28.3 -19.8 -13.2 73 98 A R > - 0 0 167 -2,-0.2 3,-1.9 1,-0.0 4,-0.4 -0.798 37.5 -89.0-139.1 173.7 31.4 -18.6 -11.3 74 99 A Q G > S+ 0 0 27 1,-0.3 3,-1.8 -2,-0.2 350,-0.0 0.841 119.4 66.4 -54.2 -38.2 35.0 -19.4 -10.4 75 100 A Q G 3 S+ 0 0 101 1,-0.3 -1,-0.3 341,-0.0 339,-0.0 0.763 97.2 55.4 -52.3 -31.2 33.6 -21.2 -7.3 76 101 A D G < S+ 0 0 54 -3,-1.9 2,-0.4 2,-0.0 -1,-0.3 0.543 84.3 105.0 -84.9 -10.0 32.1 -23.8 -9.6 77 102 A L < + 0 0 4 -3,-1.8 2,-0.3 -4,-0.4 337,-0.1 -0.591 40.7 166.0 -84.2 132.1 35.3 -24.7 -11.5 78 103 A V - 0 0 0 -2,-0.4 30,-0.3 1,-0.2 3,-0.2 -0.833 44.4 -66.1-132.7 170.7 37.0 -28.0 -10.8 79 104 A D S S+ 0 0 19 -2,-0.3 28,-0.2 1,-0.2 -1,-0.2 -0.066 112.0 31.0 -56.7 156.4 39.8 -30.0 -12.5 80 105 A Y S S+ 0 0 12 1,-0.1 27,-2.4 27,-0.1 -1,-0.2 0.898 77.7 128.9 59.5 51.1 39.1 -31.6 -15.9 81 106 A S > + 0 0 0 25,-0.3 4,-2.1 -3,-0.2 5,-0.3 -0.481 16.9 155.6-129.8 60.3 36.7 -28.9 -17.2 82 107 A P H > S+ 0 0 0 0, 0.0 4,-0.7 0, 0.0 -1,-0.1 0.844 76.6 35.3 -62.9 -36.1 38.1 -27.9 -20.6 83 108 A V H > S+ 0 0 2 2,-0.2 4,-1.4 -3,-0.1 5,-0.1 0.917 118.1 47.0 -85.3 -46.9 34.8 -26.6 -22.0 84 109 A S H 4 S+ 0 0 0 1,-0.2 7,-0.2 2,-0.2 4,-0.1 0.850 109.7 55.0 -67.6 -32.2 33.1 -25.1 -19.0 85 110 A E H >< S+ 0 0 15 -4,-2.1 3,-1.0 1,-0.2 4,-0.2 0.894 106.4 52.1 -67.6 -36.2 36.2 -23.2 -18.0 86 111 A K H 3< S+ 0 0 43 -4,-0.7 3,-0.4 -5,-0.3 -1,-0.2 0.843 112.3 45.2 -64.0 -34.8 36.4 -21.6 -21.4 87 112 A H T >X S+ 0 0 28 -4,-1.4 4,-2.7 1,-0.2 3,-0.8 0.252 76.9 115.0 -96.5 12.8 32.8 -20.4 -21.2 88 113 A L T <4 S+ 0 0 33 -3,-1.0 -16,-0.4 1,-0.3 -1,-0.2 0.905 78.9 45.4 -51.6 -47.6 33.1 -19.1 -17.6 89 114 A A T 34 S+ 0 0 73 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.1 0.803 123.5 33.6 -67.9 -26.9 32.5 -15.5 -18.7 90 115 A D T <4 S- 0 0 97 -3,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.654 98.3-130.7-105.9 -20.6 29.6 -16.2 -21.0 91 116 A G < - 0 0 2 -4,-2.7 2,-0.3 -7,-0.2 -20,-0.2 -0.153 16.7-114.3 85.1 171.2 27.7 -19.1 -19.5 92 117 A M E -F 70 0C 3 -22,-2.2 -22,-3.2 -4,-0.1 2,-0.1 -0.985 20.2-112.3-142.0 151.5 26.5 -22.3 -21.3 93 118 A T E > -F 69 0C 22 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.417 32.8-110.2 -78.2 161.0 23.1 -23.8 -22.2 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.3 -29,-0.4 -27,-0.2 0.897 121.4 49.1 -53.7 -44.7 21.9 -26.9 -20.6 95 120 A G H > S+ 0 0 11 -29,-2.7 4,-2.4 2,-0.2 -1,-0.2 0.873 109.9 50.8 -66.4 -38.1 22.3 -28.8 -23.9 96 121 A E H > S+ 0 0 93 -30,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.862 109.3 52.1 -65.9 -36.0 25.8 -27.5 -24.3 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.911 109.7 48.0 -67.4 -43.1 26.6 -28.6 -20.7 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.916 110.4 52.1 -63.2 -41.9 25.3 -32.1 -21.5 99 124 A A H X S+ 0 0 24 -4,-2.4 4,-2.6 1,-0.2 5,-0.4 0.927 113.4 44.3 -58.4 -43.9 27.4 -32.2 -24.7 100 125 A A H X S+ 0 0 1 -4,-2.1 6,-1.9 1,-0.2 4,-1.6 0.920 114.2 49.6 -68.0 -43.6 30.5 -31.2 -22.8 101 126 A A H X S+ 0 0 0 -4,-2.8 4,-0.7 4,-0.2 -2,-0.2 0.928 120.7 34.0 -61.0 -47.3 29.8 -33.7 -19.9 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.3 -5,-0.2 -2,-0.2 0.954 124.3 38.1 -76.1 -49.7 29.2 -36.6 -22.2 103 128 A T H < S+ 0 0 10 -4,-2.6 87,-2.4 -5,-0.4 88,-0.6 0.781 134.8 18.5 -79.8 -23.8 31.6 -36.1 -25.1 104 129 A M H < S- 0 0 0 -4,-1.6 -1,-0.2 -5,-0.4 -3,-0.2 0.279 96.7-118.2-130.2 10.1 34.6 -34.7 -23.1 105 130 A S < - 0 0 3 -4,-0.7 2,-0.4 1,-0.2 -4,-0.2 0.833 41.9-173.0 54.0 36.3 33.9 -35.7 -19.5 106 131 A D > - 0 0 0 -6,-1.9 4,-1.6 1,-0.2 -25,-0.3 -0.454 9.6-161.8 -66.4 117.9 33.8 -32.1 -18.5 107 132 A N H > S+ 0 0 7 -27,-2.4 4,-2.2 -2,-0.4 34,-0.2 0.913 84.5 47.0 -73.8 -46.9 33.5 -32.1 -14.7 108 133 A S H > S+ 0 0 0 -30,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.903 109.7 56.2 -65.1 -35.5 32.2 -28.7 -13.9 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.931 108.1 48.4 -56.8 -46.2 29.6 -29.1 -16.6 110 135 A A H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 -1,-0.2 0.908 110.0 51.4 -62.3 -41.5 28.4 -32.2 -14.8 111 136 A N H X S+ 0 0 18 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.898 109.7 50.0 -63.1 -39.5 28.3 -30.4 -11.4 112 137 A L H X S+ 0 0 19 -4,-2.5 4,-0.8 1,-0.2 -1,-0.2 0.928 113.9 44.7 -64.6 -43.8 26.2 -27.6 -12.9 113 138 A L H >X S+ 0 0 0 -4,-2.3 4,-0.8 1,-0.2 3,-0.7 0.872 107.4 59.8 -64.6 -39.7 23.8 -30.1 -14.4 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.3 3,-1.1 0.903 99.7 56.5 -58.5 -39.9 23.7 -32.1 -11.2 115 140 A A H ><5S+ 0 0 65 -4,-1.8 3,-1.0 1,-0.2 -1,-0.3 0.834 100.7 58.7 -60.9 -30.9 22.4 -29.1 -9.3 116 141 A T H <<5S+ 0 0 29 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.728 109.0 43.9 -71.7 -20.2 19.5 -28.9 -11.7 117 142 A V T <<5S- 0 0 22 -3,-1.1 -1,-0.2 -4,-0.8 -2,-0.2 0.207 130.1 -85.4-110.2 14.5 18.3 -32.4 -10.8 118 143 A G T <>5 - 0 0 52 -3,-1.0 4,-1.5 -4,-0.2 3,-0.3 0.659 67.3 -90.4 95.0 18.5 18.7 -32.2 -7.0 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.892 143.3 52.0 -55.3 -41.7 23.7 -36.6 -6.1 121 146 A A H > S+ 0 0 76 -3,-0.3 4,-2.3 1,-0.2 -2,-0.2 0.894 109.9 49.0 -61.2 -42.0 20.7 -37.4 -3.9 122 147 A G H X S+ 0 0 20 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.895 111.0 48.7 -64.9 -42.6 18.4 -36.2 -6.6 123 148 A L H X S+ 0 0 2 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.897 110.7 51.7 -64.7 -39.3 20.1 -38.2 -9.3 124 149 A T H X S+ 0 0 23 -4,-2.4 4,-2.5 13,-0.3 -2,-0.2 0.901 107.4 52.5 -63.1 -40.1 19.9 -41.3 -7.0 125 150 A A H X S+ 0 0 59 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.887 107.0 53.4 -61.6 -38.4 16.2 -40.7 -6.5 126 151 A F H X S+ 0 0 22 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.936 108.1 50.3 -60.3 -46.4 15.8 -40.6 -10.3 127 152 A L H <>S+ 0 0 2 -4,-2.3 5,-2.8 2,-0.2 4,-0.4 0.940 110.5 48.7 -55.3 -49.0 17.5 -44.0 -10.5 128 153 A R H ><5S+ 0 0 86 -4,-2.5 3,-1.4 1,-0.2 -1,-0.2 0.919 108.3 55.9 -59.0 -41.4 15.2 -45.4 -7.9 129 154 A Q H 3<5S+ 0 0 141 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.837 107.2 47.6 -59.8 -36.6 12.2 -44.0 -9.8 130 155 A I T 3<5S- 0 0 3 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.384 127.9 -98.8 -89.8 6.4 13.2 -45.8 -13.0 131 156 A G T < 5S+ 0 0 38 -3,-1.4 2,-0.8 -4,-0.4 -3,-0.2 0.627 80.0 134.3 93.6 14.4 13.7 -49.0 -11.0 132 157 A D < + 0 0 5 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.1 -0.866 21.2 170.9 -94.3 108.3 17.4 -49.1 -10.5 133 158 A N S S+ 0 0 120 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.281 70.1 49.4 -99.9 12.0 17.8 -49.9 -6.8 134 159 A V S S+ 0 0 40 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.780 83.5 84.3-116.4 -51.4 21.6 -50.4 -7.0 135 160 A T + 0 0 1 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.310 56.4 179.1 -63.0 138.5 23.3 -47.5 -8.7 136 161 A R - 0 0 76 19,-2.3 2,-0.5 16,-0.1 19,-0.3 -0.993 24.4-159.4-145.7 136.5 24.1 -44.6 -6.4 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.979 21.7 160.4-111.5 133.0 25.7 -41.2 -6.7 138 163 A D + 0 0 59 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.644 56.6 38.0-119.8 -30.3 26.8 -39.7 -3.4 139 164 A R S S- 0 0 30 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.726 70.1-119.8-126.9 169.2 29.4 -37.1 -4.2 140 165 A W > - 0 0 100 -2,-0.2 4,-1.9 1,-0.1 2,-0.3 -0.446 56.8 -39.6 -95.5 175.8 30.1 -34.3 -6.8 141 166 A E T 4 S+ 0 0 0 1,-0.3 -1,-0.1 -34,-0.2 0, 0.0 -0.622 119.2 16.1 -70.0 140.8 33.0 -33.9 -9.1 142 167 A T T >4 S+ 0 0 31 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.998 119.9 55.4-101.9 -3.2 35.8 -34.5 -8.5 143 168 A E G >4 S+ 0 0 64 1,-0.3 3,-2.3 -3,-0.2 4,-0.2 0.782 91.7 74.8 -59.8 -27.6 35.6 -36.6 -5.3 144 169 A L G 3< S+ 0 0 2 -4,-1.9 -100,-0.4 1,-0.3 3,-0.3 0.663 91.1 59.5 -62.8 -13.3 33.3 -39.2 -6.9 145 170 A N G < S+ 0 0 7 -3,-1.9 69,-2.5 1,-0.2 -1,-0.3 0.376 71.8 103.4 -91.5 6.1 36.4 -40.5 -8.8 146 171 A E < - 0 0 44 -3,-2.3 -1,-0.2 67,-0.2 -2,-0.1 0.807 60.1-165.0 -63.6 -32.7 38.3 -41.3 -5.6 147 172 A A - 0 0 17 -3,-0.3 93,-0.2 -4,-0.2 -1,-0.1 0.864 8.4-173.2 51.5 46.4 37.6 -45.1 -5.9 148 173 A L > - 0 0 57 1,-0.1 3,-2.0 2,-0.1 -1,-0.2 -0.489 38.2 -92.9 -67.2 140.7 38.6 -46.1 -2.4 149 174 A P T 3 S+ 0 0 101 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.332 107.5 5.1 -60.5 132.3 38.6 -49.9 -2.0 150 175 A G T 3 S+ 0 0 89 1,-0.2 2,-0.5 -110,-0.1 -2,-0.1 0.429 91.5 140.3 74.8 -2.1 35.3 -51.2 -0.8 151 176 A D < - 0 0 41 -3,-2.0 -1,-0.2 1,-0.2 -4,-0.0 -0.642 37.6-164.6 -77.1 122.0 33.7 -47.8 -0.9 152 177 A A > + 0 0 31 -2,-0.5 3,-1.0 -3,-0.1 -1,-0.2 0.597 52.1 115.2 -81.8 -10.5 30.1 -48.1 -2.1 153 178 A R T 3 S+ 0 0 93 1,-0.2 -6,-0.1 -16,-0.1 -16,-0.1 -0.373 84.9 3.6 -61.7 137.6 29.8 -44.3 -2.8 154 179 A D T 3 S+ 0 0 2 1,-0.2 -111,-2.4 -112,-0.1 -110,-0.5 0.809 102.2 133.8 62.6 36.9 29.3 -43.4 -6.5 155 180 A T E < -E 42 0B 3 -3,-1.0 -19,-2.3 -19,-0.3 2,-0.3 -0.736 32.8-178.8-115.9 161.6 29.2 -47.0 -7.7 156 181 A T E -E 41 0B 0 -115,-2.3 -115,-2.5 -2,-0.3 3,-0.1 -0.807 25.7-120.9-134.7-179.6 27.1 -49.1 -10.0 157 182 A T > - 0 0 6 -2,-0.3 4,-2.9 -117,-0.2 5,-0.3 -0.934 26.3-117.4-118.2 155.3 27.2 -52.8 -11.0 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.919 116.8 50.7 -56.5 -40.8 27.6 -53.9 -14.6 159 184 A A H > S+ 0 0 27 -122,-2.3 4,-2.0 1,-0.2 5,-0.2 0.916 113.5 43.3 -60.0 -47.5 24.1 -55.6 -14.4 160 185 A S H > S+ 0 0 19 -123,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.895 114.1 49.9 -67.6 -40.7 22.4 -52.4 -13.1 161 186 A M H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 5,-0.2 0.932 110.4 49.7 -65.6 -44.5 24.2 -50.1 -15.4 162 187 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.948 113.3 46.5 -59.8 -47.6 23.3 -52.1 -18.5 163 188 A A H X S+ 0 0 33 -4,-2.0 4,-2.5 -5,-0.2 -1,-0.2 0.911 113.2 49.7 -59.2 -43.3 19.7 -52.3 -17.5 164 189 A T H X S+ 0 0 2 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.897 109.1 50.4 -66.0 -42.1 19.5 -48.6 -16.7 165 190 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.920 110.5 50.9 -60.4 -43.6 21.1 -47.6 -20.1 166 191 A R H X>S+ 0 0 75 -4,-2.2 4,-2.0 -5,-0.2 5,-0.5 0.928 111.1 49.0 -58.9 -44.3 18.6 -49.8 -21.8 167 192 A K H X5S+ 0 0 43 -4,-2.5 4,-1.4 1,-0.2 7,-0.3 0.918 113.5 45.5 -60.9 -46.6 15.8 -48.1 -19.9 168 193 A L H <5S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.886 121.3 35.7 -65.4 -39.7 17.0 -44.6 -20.7 169 194 A L H <5S+ 0 0 13 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.686 132.9 16.3 -93.6 -19.4 17.7 -45.2 -24.4 170 195 A T H <5S+ 0 0 62 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.1 0.517 99.0 88.5-133.3 -8.5 14.9 -47.5 -25.5 171 196 A S S >< - 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0 0 9 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.227 29.6-170.3 -45.0 130.9 32.0 -39.1 -27.6 190 215 A R S S+ 0 0 89 -87,-2.4 3,-0.3 -88,-0.1 -86,-0.1 0.574 72.8 53.6-105.0 -12.5 35.5 -37.6 -28.2 191 216 A V S S+ 0 0 6 -88,-0.6 -1,-0.1 1,-0.2 -87,-0.1 0.248 83.5 83.8-111.9 13.4 37.7 -39.4 -25.5 192 217 A A > > + 0 0 0 1,-0.2 3,-1.8 -89,-0.1 5,-0.7 0.329 51.5 113.4-104.5 9.9 36.9 -43.0 -26.2 193 218 A G T 3 5S+ 0 0 41 -3,-0.3 5,-0.3 1,-0.3 -1,-0.2 0.838 75.1 49.7 -48.3 -46.3 39.4 -43.7 -29.0 194 219 A P T 3 5S+ 0 0 57 0, 0.0 -1,-0.3 0, 0.0 59,-0.3 0.502 109.5 57.0 -78.5 -2.0 41.7 -46.1 -27.1 195 220 A L T X 5S- 0 0 0 -3,-1.8 3,-1.1 57,-0.1 4,-0.4 0.451 122.2 -24.2-103.0-124.9 38.9 -48.3 -25.9 196 221 A I G >>5S+ 0 0 2 1,-0.3 3,-1.8 2,-0.2 4,-0.5 0.874 130.2 63.8 -62.5 -34.3 36.2 -50.2 -27.9 197 222 A R G >4 - 0 0 49 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.268 35.1 -86.5 -69.9 154.7 35.3 -53.1 -37.3 202 227 A A T 3 S+ 0 0 103 1,-0.2 3,-0.1 24,-0.0 0, 0.0 -0.314 114.0 27.1 -53.8 139.1 34.6 -50.9 -40.3 203 228 A G T 3 S+ 0 0 55 1,-0.3 25,-1.8 -3,-0.1 -1,-0.2 0.393 91.9 124.0 87.9 -0.7 30.8 -50.4 -40.8 204 229 A W < - 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0 0 5 -26,-1.3 -1,-0.2 -224,-0.1 -225,-0.1 -0.999 51.3-153.1-135.1 139.8 44.8 -52.3 -10.2 242 269 A P + 0 0 122 0, 0.0 -26,-0.1 0, 0.0 -226,-0.1 0.428 56.4 129.1 -86.0 5.4 48.1 -50.4 -10.1 243 270 A A - 0 0 24 -228,-0.4 -2,-0.1 -28,-0.1 -228,-0.1 -0.113 64.8 -96.1 -64.3 155.2 48.6 -50.8 -13.8 244 271 A S > - 0 0 72 1,-0.1 4,-2.8 4,-0.0 5,-0.2 -0.190 30.9-111.3 -65.4 161.2 49.4 -48.0 -16.2 245 272 A M H > S+ 0 0 53 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.889 118.9 55.1 -59.0 -42.1 46.8 -46.2 -18.2 246 273 A A H > S+ 0 0 57 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.929 110.7 44.3 -57.5 -45.3 48.2 -47.7 -21.4 247 274 A E H > S+ 0 0 56 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.922 113.6 50.2 -69.1 -41.0 47.9 -51.2 -20.0 248 275 A R H X S+ 0 0 13 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.932 111.9 47.4 -63.3 -42.8 44.4 -50.6 -18.6 249 276 A N H X S+ 0 0 19 -4,-3.0 4,-2.8 1,-0.2 -1,-0.2 0.904 110.9 52.0 -61.2 -45.6 43.1 -49.1 -21.9 250 277 A Q H X S+ 0 0 129 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.866 109.5 49.5 -60.9 -37.4 44.7 -52.1 -23.9 251 278 A Q H X S+ 0 0 14 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.921 111.4 47.6 -70.6 -42.8 43.0 -54.6 -21.6 252 279 A I H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.946 113.3 48.8 -62.1 -44.8 39.6 -53.0 -22.0 253 280 A A H X S+ 0 0 7 -4,-2.8 4,-2.9 -59,-0.3 -2,-0.2 0.903 110.3 52.9 -59.0 -40.7 40.1 -52.8 -25.7 254 281 A G H X S+ 0 0 21 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.845 107.9 49.0 -64.5 -36.7 41.1 -56.5 -25.7 255 282 A I H X S+ 0 0 0 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.923 112.6 49.1 -68.4 -42.0 37.9 -57.5 -23.9 256 283 A G H X S+ 0 0 2 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.916 109.4 52.4 -59.9 -43.7 35.9 -55.5 -26.4 257 284 A A H X S+ 0 0 31 -4,-2.9 4,-2.9 1,-0.2 -1,-0.2 0.852 107.7 51.7 -62.9 -36.1 37.8 -57.2 -29.2 258 285 A A H X S+ 0 0 1 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.894 108.2 50.6 -66.9 -41.4 37.0 -60.6 -27.8 259 286 A L H < S+ 0 0 4 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.884 114.4 45.4 -61.5 -40.4 33.3 -59.7 -27.6 260 287 A I H >< S+ 0 0 22 -4,-2.1 3,-1.6 2,-0.2 -2,-0.2 0.933 111.8 50.0 -70.3 -45.4 33.5 -58.6 -31.3 261 288 A E H 3< S+ 0 0 92 -4,-2.9 3,-0.3 1,-0.3 -2,-0.2 0.883 119.8 38.1 -60.1 -37.7 35.5 -61.6 -32.5 262 289 A H T >< S+ 0 0 19 -4,-2.2 3,-1.9 1,-0.2 -1,-0.3 0.064 78.6 130.8-101.8 26.1 33.0 -64.0 -30.7 263 290 A W T < S+ 0 0 18 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.805 84.5 23.7 -51.8 -40.8 29.9 -61.9 -31.6 264 291 A Q T 3 0 0 146 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.121 360.0 360.0-115.6 22.8 27.9 -64.8 -33.0 265 292 A R < 0 0 209 -3,-1.9 -3,-0.1 0, 0.0 -4,-0.0 -0.612 360.0 360.0-126.9 360.0 29.7 -67.7 -31.1 266 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 267 1 B A 0 0 121 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -91.8 56.5 -31.3 -33.7 268 2 B G - 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