==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-MAY-08 3D4F . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR P.PATTANAIK,C.R.BETHEL,A.M.HUJER,R.A.BONOMO,J.D.BUYNAK, . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11319.0 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 . 94 35.5 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 0 1 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 6,-0.0 0.000 360.0 360.0 360.0 149.0 61.5 58.5 9.4 2 27 A P - 0 0 53 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.182 360.0 -65.3 -79.5 177.1 61.6 58.9 13.2 3 28 A Q > - 0 0 96 1,-0.1 4,-2.5 258,-0.1 3,-0.3 -0.293 55.9-106.2 -59.2 148.5 60.0 56.6 15.8 4 29 A P H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.886 118.7 45.3 -42.8 -57.8 56.2 56.6 15.7 5 30 A L H > S+ 0 0 74 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.867 112.9 51.1 -59.5 -38.0 55.6 58.7 18.9 6 31 A E H > S+ 0 0 100 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.898 111.1 48.4 -67.7 -37.4 58.3 61.2 17.8 7 32 A Q H X S+ 0 0 18 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.910 109.2 53.0 -67.7 -41.1 56.6 61.5 14.4 8 33 A I H X S+ 0 0 0 -4,-2.7 4,-1.9 -5,-0.2 -2,-0.2 0.938 109.9 48.1 -58.6 -45.4 53.2 62.0 16.0 9 34 A K H X S+ 0 0 94 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.924 109.8 52.8 -60.5 -42.7 54.6 64.8 18.2 10 35 A L H X S+ 0 0 78 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.868 105.7 54.9 -61.5 -37.8 56.2 66.4 15.1 11 36 A S H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 6,-0.3 0.910 107.1 49.1 -64.9 -39.4 52.8 66.3 13.3 12 37 A E H X>S+ 0 0 31 -4,-1.9 4,-2.2 2,-0.2 5,-0.7 0.920 112.9 49.2 -64.8 -39.8 51.1 68.2 16.2 13 38 A S H <5S+ 0 0 92 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.934 115.5 41.5 -62.5 -47.9 53.9 70.8 16.1 14 39 A Q H <5S+ 0 0 115 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.841 124.0 37.6 -71.6 -32.7 53.8 71.3 12.3 15 40 A L H <5S- 0 0 6 -4,-2.5 228,-0.4 -5,-0.2 -2,-0.2 0.685 92.3-137.5 -91.5 -19.2 49.9 71.3 12.2 16 41 A S T <5S+ 0 0 95 -4,-2.2 2,-0.2 1,-0.3 -3,-0.2 0.812 70.6 110.8 62.3 31.1 49.2 73.2 15.4 17 42 A G S -A 232 0A 20 5,-2.7 4,-2.1 -2,-0.4 207,-0.3 -0.519 26.6-149.1 -66.9 126.7 47.2 44.0 17.3 26 51 A L T 4 S+ 0 0 21 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.925 91.4 47.8 -65.5 -42.3 44.1 42.9 15.4 27 52 A A T 4 S+ 0 0 72 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.902 131.0 14.1 -67.8 -41.0 44.2 39.3 16.7 28 53 A S T 4 S- 0 0 71 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.671 91.2-121.5-111.5 -23.3 44.7 40.0 20.3 29 54 A G < + 0 0 19 -4,-2.1 2,-0.2 1,-0.3 -3,-0.1 0.557 49.0 163.9 90.3 7.9 44.1 43.6 21.0 30 55 A R - 0 0 110 -5,-0.1 -5,-2.7 -6,-0.1 2,-0.5 -0.445 35.5-132.9 -60.7 126.8 47.5 44.3 22.4 31 56 A T E +B 24 0A 78 -7,-0.2 -7,-0.2 -2,-0.2 3,-0.1 -0.734 32.3 169.4 -86.5 122.8 48.1 48.0 22.4 32 57 A L E + 0 0 37 -9,-3.0 2,-0.4 -2,-0.5 -8,-0.2 0.860 66.5 16.1 -97.8 -50.5 51.4 49.0 20.9 33 58 A T E +B 23 0A 9 -10,-1.1 -10,-2.2 -29,-0.0 2,-0.4 -0.994 64.7 177.1-128.9 134.8 51.4 52.8 20.4 34 59 A A E +B 22 0A 52 -2,-0.4 2,-0.4 -12,-0.2 -12,-0.2 -0.970 4.3 170.2-143.0 123.7 48.9 55.1 22.1 35 60 A W E S-B 21 0A 55 -14,-2.6 -14,-3.1 -2,-0.4 4,-0.1 -0.973 79.9 -18.0-137.8 120.0 48.8 58.9 21.9 36 61 A R S > S+ 0 0 74 -2,-0.4 3,-1.7 -16,-0.2 123,-0.1 0.845 86.2 160.0 51.0 38.0 45.8 60.9 23.3 37 62 A A T 3 + 0 0 13 1,-0.3 122,-2.5 -16,-0.1 123,-0.5 0.688 66.9 44.2 -64.6 -22.4 44.0 57.6 23.1 38 63 A D T 3 S+ 0 0 137 120,-0.1 -1,-0.3 119,-0.1 2,-0.3 0.251 92.4 102.8-107.0 11.8 41.3 58.6 25.6 39 64 A E S < S- 0 0 64 -3,-1.7 2,-0.2 -4,-0.1 120,-0.1 -0.670 76.1-105.7 -94.5 150.8 40.7 62.0 24.1 40 65 A R + 0 0 87 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.528 37.7 173.6 -81.0 139.4 37.6 62.8 21.9 41 66 A F E -E 156 0B 0 115,-2.6 115,-2.3 -2,-0.2 2,-0.2 -0.989 40.2-100.8-139.8 144.4 37.8 63.3 18.1 42 67 A P E -E 155 0B 6 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.489 26.7-147.6 -64.3 134.8 35.1 63.7 15.5 43 68 A M > + 0 0 4 111,-2.3 3,-1.7 -2,-0.2 112,-0.1 0.833 29.2 174.2 -72.1 -33.8 34.5 60.3 13.8 44 69 A M G > - 0 0 0 110,-0.5 3,-1.8 100,-0.5 4,-0.2 -0.261 69.3 -14.6 56.1-144.6 33.6 61.9 10.4 45 70 A S G > S+ 0 0 17 167,-0.3 3,-1.9 1,-0.3 -1,-0.3 0.666 123.3 80.6 -64.2 -14.4 33.1 59.3 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.5 1,-0.3 4,-0.7 0.756 75.8 74.8 -66.1 -19.1 34.9 56.6 9.8 47 72 A F H <> S+ 0 0 1 -3,-1.8 4,-2.3 1,-0.3 3,-0.4 0.777 78.1 78.1 -62.0 -21.5 31.6 56.1 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.2 1,-0.2 -1,-0.3 0.767 86.3 56.5 -61.6 -25.4 30.3 54.3 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.5 4,-1.3 -4,-0.2 -1,-0.2 0.922 109.7 45.0 -72.0 -41.0 32.2 51.1 9.4 50 75 A V H X S+ 0 0 3 -4,-0.7 4,-2.0 -3,-0.4 -2,-0.2 0.905 110.4 56.2 -65.5 -42.4 30.5 50.9 12.8 51 76 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.935 108.5 45.7 -53.2 -51.3 27.1 51.7 11.0 52 77 A a H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.768 107.1 58.9 -69.3 -20.9 27.5 48.7 8.7 53 78 A G H X S+ 0 0 0 -4,-1.3 4,-1.9 2,-0.2 -1,-0.2 0.902 106.6 48.2 -69.8 -38.2 28.5 46.6 11.7 54 79 A A H X S+ 0 0 5 -4,-2.0 4,-1.6 2,-0.2 -2,-0.2 0.897 111.2 50.7 -67.7 -39.2 25.1 47.4 13.2 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 3,-0.2 0.944 110.0 49.1 -61.8 -47.7 23.4 46.6 9.9 56 81 A L H X S+ 0 0 2 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.842 106.3 57.2 -60.9 -33.7 25.2 43.2 9.8 57 82 A A H X S+ 0 0 29 -4,-1.9 4,-1.5 1,-0.2 -1,-0.2 0.889 107.4 48.4 -64.2 -37.6 24.2 42.5 13.4 58 83 A R H <>S+ 0 0 79 -4,-1.6 5,-2.6 -3,-0.2 6,-0.9 0.879 110.3 51.0 -69.4 -37.2 20.6 43.0 12.3 59 84 A V H ><5S+ 0 0 36 -4,-2.0 3,-1.4 4,-0.2 -2,-0.2 0.934 108.3 52.4 -63.9 -44.0 21.1 40.6 9.3 60 85 A D H 3<5S+ 0 0 61 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.847 109.4 50.0 -59.8 -34.6 22.6 38.0 11.6 61 86 A A T 3<5S- 0 0 69 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.497 117.8-112.9 -82.7 -5.5 19.5 38.2 13.9 62 87 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 -4,-0.4 -2,-0.1 0.628 90.4 110.6 83.2 14.0 17.2 37.8 10.9 63 88 A D S - 0 0 113 -2,-0.3 3,-0.9 1,-0.1 29,-0.4 -1.000 16.7-142.9-134.3 136.6 18.7 41.2 4.6 66 91 A L T 3 S+ 0 0 22 -2,-0.4 29,-2.9 1,-0.2 30,-0.5 0.781 105.5 57.6 -67.6 -23.5 21.6 42.5 2.6 67 92 A E T 3 S+ 0 0 134 27,-0.2 -1,-0.2 26,-0.2 2,-0.1 0.677 76.7 116.9 -77.6 -20.4 19.5 41.7 -0.5 68 93 A R < - 0 0 99 -3,-0.9 26,-1.9 25,-0.1 2,-0.4 -0.299 62.7-136.2 -56.6 123.3 16.5 43.8 0.6 69 94 A K E -F 93 0C 91 24,-0.2 2,-0.5 -2,-0.1 24,-0.3 -0.666 14.8-158.8 -85.4 130.9 16.0 46.6 -2.0 70 95 A I E -F 92 0C 24 22,-3.1 22,-2.0 -2,-0.4 2,-0.5 -0.932 2.2-156.5-110.2 128.4 15.3 50.1 -0.6 71 96 A H + 0 0 119 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.884 20.3 173.3-104.6 134.5 13.6 52.6 -2.8 72 97 A Y - 0 0 10 -2,-0.5 2,-0.3 15,-0.3 19,-0.1 -0.809 23.6-115.4-133.5 175.7 14.2 56.3 -2.0 73 98 A R > - 0 0 167 -2,-0.3 3,-1.9 1,-0.1 4,-0.4 -0.746 26.5-112.9-114.8 162.5 13.4 59.8 -3.4 74 99 A Q G > S+ 0 0 144 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.856 116.4 62.6 -60.9 -33.4 15.5 62.6 -4.7 75 100 A Q G 3 S+ 0 0 166 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.658 95.1 62.8 -66.3 -13.4 14.4 64.7 -1.7 76 101 A D G < S+ 0 0 67 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.586 83.2 103.6 -86.1 -12.0 16.2 62.1 0.6 77 102 A L < - 0 0 44 -3,-1.6 2,-0.2 -4,-0.4 4,-0.1 -0.490 50.2-169.9 -78.0 141.5 19.6 62.8 -0.9 78 103 A V - 0 0 49 -2,-0.2 30,-0.3 1,-0.1 29,-0.1 -0.651 46.0 -48.1-116.5 177.4 22.2 64.9 0.9 79 104 A D S S+ 0 0 121 -2,-0.2 28,-0.2 1,-0.1 -1,-0.1 -0.248 116.3 16.0 -52.4 124.7 25.5 66.4 -0.2 80 105 A Y + 0 0 122 1,-0.1 27,-2.6 27,-0.1 28,-0.4 0.979 62.3 156.3 71.6 90.4 27.8 63.9 -2.1 81 106 A S > + 0 0 5 25,-0.2 4,-2.2 26,-0.2 5,-0.2 -0.504 3.5 164.0-137.4 62.1 25.9 60.8 -3.3 82 107 A P T 4 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 23,-0.1 0.788 82.1 24.7 -55.1 -33.8 27.9 59.5 -6.2 83 108 A V T >4 S+ 0 0 32 2,-0.1 3,-1.8 -3,-0.1 4,-0.3 0.857 120.5 52.7 -98.7 -49.7 26.3 56.1 -6.2 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.5 2,-0.2 7,-0.1 0.821 100.0 62.9 -60.9 -29.9 22.8 56.7 -4.7 85 110 A E G 3< S+ 0 0 116 -4,-2.2 3,-0.4 1,-0.3 -1,-0.3 0.696 98.7 59.2 -68.9 -13.5 22.0 59.5 -7.0 86 111 A K G < S+ 0 0 156 -3,-1.8 -1,-0.3 -5,-0.2 3,-0.2 0.524 100.6 55.4 -90.3 -6.1 22.1 57.0 -9.9 87 112 A H <> + 0 0 43 -3,-1.5 4,-2.0 -4,-0.3 -15,-0.3 -0.141 59.1 120.3-122.8 40.2 19.4 54.7 -8.5 88 113 A L T 4 S+ 0 0 61 -3,-0.4 -1,-0.1 1,-0.2 -16,-0.1 0.808 85.6 41.8 -71.2 -27.7 16.4 56.9 -8.0 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.878 127.9 24.9 -86.9 -39.5 14.5 54.7 -10.4 90 115 A D T 4 S- 0 0 81 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.552 94.0-140.5-107.5 -6.5 15.6 51.2 -9.3 91 116 A G < - 0 0 1 -4,-2.0 2,-0.3 -7,-0.1 -20,-0.2 -0.108 16.5 -98.6 76.3-179.8 16.7 51.5 -5.7 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.1 -4,-0.1 2,-0.1 -0.993 26.3-115.2-140.9 145.7 19.6 49.9 -4.0 93 118 A T E > -F 69 0C 31 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.418 31.7-111.5 -77.6 161.3 19.9 46.8 -1.8 94 119 A V H > S+ 0 0 0 -26,-1.9 4,-2.2 -29,-0.4 5,-0.2 0.922 122.1 50.4 -55.8 -44.9 21.0 47.2 1.9 95 120 A G H > S+ 0 0 13 -29,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.897 109.4 50.6 -61.6 -40.6 24.3 45.5 1.0 96 121 A E H > S+ 0 0 89 -30,-0.5 4,-2.6 1,-0.2 -1,-0.2 0.860 107.7 54.0 -64.3 -35.8 24.8 47.9 -2.0 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.9 2,-0.2 -2,-0.2 0.910 108.4 48.6 -65.9 -41.5 24.2 50.8 0.3 98 123 A a H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.4 0.922 112.0 49.3 -65.2 -40.8 26.9 49.6 2.8 99 124 A A H X>S+ 0 0 28 -4,-2.2 4,-2.6 1,-0.2 5,-0.6 0.925 113.4 46.9 -63.0 -42.3 29.3 49.1 -0.1 100 125 A A H X5S+ 0 0 3 -4,-2.6 6,-2.0 3,-0.2 4,-1.3 0.928 114.3 47.2 -64.5 -45.9 28.4 52.7 -1.4 101 126 A A H X5S+ 0 0 0 -4,-2.9 4,-0.6 4,-0.2 -2,-0.2 0.943 123.7 31.1 -60.8 -48.4 28.8 54.2 2.1 102 127 A I H <5S+ 0 0 0 -4,-2.8 -2,-0.2 -5,-0.2 -3,-0.2 0.942 128.8 33.6 -80.9 -47.2 32.1 52.5 2.9 103 128 A T H <5S+ 0 0 10 -4,-2.6 87,-2.6 -5,-0.4 88,-0.4 0.736 134.0 25.9 -83.0 -22.9 33.8 52.1 -0.5 104 129 A M H < - 0 0 0 -6,-2.0 4,-1.7 1,-0.2 -25,-0.2 -0.574 16.3-163.4 -73.8 115.5 28.2 58.0 -0.3 107 132 A N H > S+ 0 0 17 -27,-2.6 4,-1.8 -2,-0.6 34,-0.2 0.841 86.4 48.8 -72.6 -34.6 26.5 60.2 2.2 108 133 A S H > S+ 0 0 2 -28,-0.4 4,-2.6 -30,-0.3 -1,-0.2 0.872 108.4 55.1 -71.7 -37.2 22.9 59.5 1.3 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.930 108.9 49.9 -58.8 -42.3 23.6 55.7 1.4 110 135 A A H X S+ 0 0 0 -4,-1.7 4,-2.4 1,-0.2 -2,-0.2 0.900 110.8 47.7 -62.4 -42.6 24.9 56.3 4.9 111 136 A N H X S+ 0 0 19 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.898 109.2 53.3 -67.6 -39.0 21.8 58.2 6.0 112 137 A L H X S+ 0 0 30 -4,-2.6 4,-1.3 1,-0.2 -1,-0.2 0.927 113.4 44.0 -60.2 -42.1 19.5 55.5 4.5 113 138 A L H X S+ 0 0 0 -4,-2.1 4,-0.9 1,-0.2 -2,-0.2 0.884 108.2 58.5 -69.3 -37.3 21.3 52.9 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.9 0.900 102.7 53.8 -60.1 -40.3 21.3 55.0 9.6 115 140 A A H ><5S+ 0 0 59 -4,-2.0 3,-1.8 1,-0.2 -1,-0.2 0.926 102.5 58.1 -61.6 -41.4 17.5 55.2 9.5 116 141 A T H 3<5S+ 0 0 30 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.703 107.8 46.8 -62.8 -21.3 17.3 51.3 9.4 117 142 A V T <<5S- 0 0 19 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.311 131.1 -87.1-102.9 7.5 19.2 51.0 12.7 118 143 A G T <>5 - 0 0 52 -3,-1.8 4,-1.7 -4,-0.3 3,-0.3 0.696 65.9 -91.0 97.8 20.7 17.2 53.6 14.6 119 144 A G H > S+ 0 0 11 0, 0.0 4,-2.3 0, 0.0 17,-0.4 0.882 142.8 52.0 -51.7 -42.3 22.1 58.2 15.6 121 146 A A H > S+ 0 0 77 -3,-0.3 4,-2.1 1,-0.2 -2,-0.2 0.912 110.1 49.4 -62.9 -41.7 20.4 57.2 18.9 122 147 A G H X S+ 0 0 20 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.878 111.1 47.9 -63.9 -41.0 19.9 53.7 17.6 123 148 A L H X S+ 0 0 3 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.879 111.0 51.8 -69.0 -36.1 23.6 53.3 16.5 124 149 A T H X S+ 0 0 23 -4,-2.3 4,-2.4 13,-0.3 -2,-0.2 0.899 107.8 51.9 -65.6 -39.8 24.7 54.7 19.9 125 150 A A H X S+ 0 0 40 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.892 108.0 52.8 -62.3 -39.1 22.6 52.1 21.7 126 151 A F H X S+ 0 0 25 -4,-1.8 4,-1.3 2,-0.2 -1,-0.2 0.921 108.0 50.8 -60.6 -44.9 24.2 49.4 19.5 127 152 A L H ><>S+ 0 0 2 -4,-2.0 5,-2.8 1,-0.2 3,-0.7 0.932 109.6 49.9 -60.0 -44.4 27.7 50.7 20.6 128 153 A R H ><5S+ 0 0 86 -4,-2.4 3,-1.4 1,-0.2 -1,-0.2 0.889 107.3 56.5 -62.2 -36.6 26.6 50.5 24.2 129 154 A Q H 3<5S+ 0 0 151 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.760 106.5 47.7 -66.7 -26.9 25.4 47.0 23.6 130 155 A I T <<5S- 0 0 13 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.262 128.2 -95.7 -96.5 11.9 28.8 45.8 22.3 131 156 A G T < 5S+ 0 0 39 -3,-1.4 2,-0.9 1,-0.2 -3,-0.2 0.611 81.7 133.1 91.7 8.8 30.5 47.4 25.3 132 157 A D < + 0 0 5 -5,-2.8 -1,-0.2 -6,-0.2 -2,-0.2 -0.856 21.1 170.0 -95.9 108.3 31.6 50.8 23.8 133 158 A N S S+ 0 0 117 -2,-0.9 -1,-0.1 -3,-0.1 -5,-0.1 0.314 70.4 48.3-100.3 10.1 30.5 53.3 26.5 134 159 A V S S+ 0 0 45 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.776 83.2 84.9-115.9 -50.7 32.3 56.3 24.9 135 160 A T - 0 0 1 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.288 55.5-179.9 -59.7 141.6 31.6 56.6 21.2 136 161 A R - 0 0 78 19,-2.6 2,-0.5 16,-0.1 19,-0.5 -0.996 22.3-159.3-147.6 137.8 28.5 58.5 20.3 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.977 20.6 161.0-114.8 135.1 26.6 59.5 17.1 138 163 A D + 0 0 60 -2,-0.5 2,-0.2 1,-0.1 -17,-0.1 0.564 56.1 37.4-124.8 -21.4 24.2 62.4 17.4 139 164 A R - 0 0 32 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.748 69.7-115.0-131.5 176.9 23.6 63.7 13.9 140 165 A W > - 0 0 98 -2,-0.2 4,-2.1 1,-0.1 2,-0.3 -0.454 55.9 -40.1-103.5 176.0 23.2 62.7 10.3 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -62,-0.0 -0.640 119.4 10.1 -76.5 141.7 25.3 63.3 7.2 142 167 A T T >4 S+ 0 0 44 -2,-0.3 3,-1.8 -64,-0.1 -1,-0.3 -0.985 121.1 59.0-102.9 4.2 26.6 65.8 6.6 143 168 A E G >4 S+ 0 0 110 1,-0.3 3,-1.9 -3,-0.2 -2,-0.2 0.764 91.6 74.0 -60.3 -24.9 26.1 67.8 9.8 144 169 A L G 3< S+ 0 0 1 -4,-2.1 -100,-0.5 1,-0.3 3,-0.3 0.632 89.3 61.5 -65.6 -10.0 28.0 65.1 11.8 145 170 A N G < S+ 0 0 24 -3,-1.8 69,-2.1 -5,-0.2 -1,-0.3 0.358 70.6 105.6 -94.8 6.1 31.3 66.4 10.2 146 171 A E < - 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0 0 4 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.919 28.2-114.6-124.9 156.6 38.3 58.2 21.2 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.932 117.7 48.2 -56.7 -43.3 41.2 56.4 19.4 159 184 A A H > S+ 0 0 27 -122,-2.5 4,-2.2 1,-0.2 5,-0.2 0.908 113.1 47.1 -64.4 -40.9 41.1 53.6 22.0 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.920 113.1 48.2 -68.6 -42.6 37.3 53.2 21.8 161 186 A M H X S+ 0 0 1 -4,-2.8 4,-2.7 2,-0.2 5,-0.2 0.925 112.0 48.5 -65.0 -42.7 37.3 53.1 18.1 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.933 113.6 47.4 -63.4 -44.9 40.1 50.6 17.8 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.905 113.3 48.4 -62.2 -40.9 38.5 48.3 20.4 164 189 A T H X S+ 0 0 2 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.898 110.4 50.1 -67.8 -41.3 35.1 48.5 18.7 165 190 A L H X S+ 0 0 4 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.928 111.2 50.6 -62.9 -41.5 36.5 47.8 15.2 166 191 A R H X>S+ 0 0 66 -4,-2.4 4,-2.5 -5,-0.2 5,-0.7 0.909 109.0 50.9 -61.9 -42.2 38.3 44.8 16.7 167 192 A K H X5S+ 0 0 41 -4,-2.3 4,-1.3 1,-0.2 6,-0.6 0.923 113.0 46.0 -60.2 -44.4 35.0 43.6 18.3 168 193 A L H <5S+ 0 0 2 -4,-2.4 6,-0.2 1,-0.2 -2,-0.2 0.878 119.7 38.3 -69.0 -36.7 33.2 43.9 15.0 169 194 A L H <5S+ 0 0 15 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.769 134.7 8.6 -86.1 -26.3 35.8 42.2 12.9 170 195 A T H <5S+ 0 0 42 -4,-2.5 -3,-0.2 -5,-0.2 -2,-0.2 0.573 98.2 85.2-133.8 -10.2 37.1 39.4 15.2 171 196 A S S < - 0 0 47 -2,-0.2 4,-2.9 -119,-0.2 5,-0.2 -0.164 36.6-104.0 -63.2 166.1 28.6 35.8 12.3 176 201 A A H > S+ 0 0 49 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.934 123.4 49.1 -60.0 -45.6 31.6 34.6 10.3 177 202 A R H > S+ 0 0 189 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.916 112.0 49.0 -60.9 -42.2 30.1 35.7 7.0 178 203 A S H > S+ 0 0 6 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.916 109.9 50.3 -65.2 -42.2 29.3 39.2 8.5 179 204 A Q H X S+ 0 0 33 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.916 112.4 48.3 -60.2 -42.7 32.8 39.6 9.8 180 205 A R H X S+ 0 0 180 -4,-2.4 4,-2.3 -5,-0.2 -1,-0.2 0.882 111.0 51.0 -64.6 -37.4 34.2 38.7 6.4 181 206 A Q H X S+ 0 0 55 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.917 108.3 50.2 -66.8 -43.8 31.8 41.1 4.7 182 207 A L H X S+ 0 0 1 -4,-2.5 4,-1.5 1,-0.2 -1,-0.2 0.919 112.3 48.3 -62.3 -41.4 32.8 44.0 6.9 183 208 A L H X S+ 0 0 60 -4,-1.9 4,-2.1 -5,-0.2 -1,-0.2 0.927 109.3 52.5 -63.4 -44.8 36.4 43.4 6.2 184 209 A Q H X S+ 0 0 89 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.877 104.5 56.1 -61.9 -36.6 35.9 43.1 2.4 185 210 A W H < S+ 0 0 11 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.915 109.8 46.2 -63.3 -38.1 34.1 46.5 2.3 186 211 A M H >< S+ 0 0 1 -4,-1.5 22,-2.0 1,-0.2 3,-1.1 0.869 110.8 52.0 -70.5 -35.6 37.1 48.1 3.9 187 212 A V H 3< S+ 0 0 37 -4,-2.1 -2,-0.2 20,-0.3 -1,-0.2 0.868 105.7 58.8 -65.2 -34.7 39.5 46.3 1.5 188 213 A D T 3< + 0 0 43 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.230 67.6 146.7 -82.1 11.9 37.3 47.6 -1.3 189 214 A D < - 0 0 2 -3,-1.1 -86,-0.2 19,-0.2 -85,-0.1 -0.300 30.1-166.1 -50.2 126.6 37.7 51.4 -0.7 190 215 A R S S+ 0 0 145 -87,-2.6 -1,-0.2 3,-0.1 -86,-0.1 0.499 75.3 42.5 -96.3 -5.8 37.7 53.0 -4.2 191 216 A V S > S+ 0 0 76 -88,-0.4 4,-0.8 3,-0.1 -87,-0.1 0.794 126.6 10.2-103.5 -83.0 39.0 56.4 -3.1 192 217 A A H > S+ 0 0 17 1,-0.2 4,-2.7 2,-0.1 3,-0.3 0.880 117.0 69.9 -70.4 -38.1 41.8 56.5 -0.6 193 218 A G H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.896 98.2 46.1 -46.6 -57.9 42.6 52.7 -0.7 194 219 A P H > S+ 0 0 66 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.865 114.4 48.4 -56.4 -39.6 44.1 52.6 -4.2 195 220 A L H X S+ 0 0 118 -4,-0.8 4,-1.1 -3,-0.3 -2,-0.2 0.924 111.5 49.6 -68.0 -46.2 46.2 55.7 -3.7 196 221 A I H >X S+ 0 0 37 -4,-2.7 4,-1.0 1,-0.2 3,-0.9 0.929 110.0 51.4 -58.3 -45.5 47.6 54.4 -0.4 197 222 A R H >< S+ 0 0 103 -4,-2.7 3,-0.9 1,-0.3 -1,-0.2 0.917 103.0 59.9 -58.5 -42.2 48.4 51.1 -2.0 198 223 A S H 3< S+ 0 0 86 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.794 113.7 36.6 -57.8 -28.6 50.3 52.9 -4.7 199 224 A V H << S+ 0 0 114 -4,-1.1 -1,-0.2 -3,-0.9 -2,-0.2 0.439 95.0 98.0-105.2 -0.4 52.6 54.4 -2.1 200 225 A L S << S- 0 0 31 -4,-1.0 3,-0.1 -3,-0.9 6,-0.0 -0.638 83.1-105.5 -84.4 145.8 53.0 51.5 0.3 201 226 A P > - 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