==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-AUG-04 1VM1 . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR A.P.KUZIN,M.NUKAGA,Y.NUKAGA,A.HUJER,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) . 11358.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 181 68.3 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 . 40 15.1 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 . 5 1.9 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 . 94 35.5 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 . 1 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 . 1 1 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 82 0, 0.0 254,-0.0 0, 0.0 253,-0.0 0.000 360.0 360.0 360.0 152.1 61.0 59.2 8.7 2 27 A P - 0 0 47 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.226 360.0 -73.4 -76.5 168.6 61.2 60.2 12.3 3 28 A Q > - 0 0 84 1,-0.1 4,-2.5 258,-0.1 3,-0.2 -0.313 56.0-103.3 -58.9 154.0 59.9 57.9 15.0 4 29 A P H > S+ 0 0 14 0, 0.0 4,-2.3 0, 0.0 255,-0.1 0.849 118.6 44.3 -52.4 -46.5 56.1 57.9 15.1 5 30 A L H > S+ 0 0 56 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.859 112.4 52.6 -71.1 -33.1 55.6 60.2 18.1 6 31 A E H > S+ 0 0 109 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.878 112.0 47.1 -59.0 -46.0 58.3 62.6 17.0 7 32 A Q H X S+ 0 0 19 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.908 109.9 53.2 -63.4 -43.9 56.4 62.8 13.6 8 33 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.908 110.0 47.9 -58.1 -42.8 53.1 63.3 15.4 9 34 A K H X S+ 0 0 116 -4,-2.1 4,-2.8 2,-0.2 5,-0.2 0.933 110.5 50.8 -60.9 -46.8 54.6 66.2 17.4 10 35 A L H X S+ 0 0 76 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.929 109.8 51.3 -57.3 -44.4 56.0 67.8 14.3 11 36 A S H X S+ 0 0 0 -4,-2.7 4,-2.6 1,-0.2 6,-0.3 0.927 110.4 47.2 -61.2 -44.3 52.7 67.5 12.6 12 37 A E H X>S+ 0 0 26 -4,-2.2 4,-1.4 1,-0.2 5,-1.2 0.900 114.7 47.7 -63.5 -42.7 50.8 69.2 15.6 13 38 A S H <5S+ 0 0 92 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 0.885 115.0 44.7 -66.1 -46.4 53.3 72.0 15.7 14 39 A Q H <5S+ 0 0 103 -4,-2.7 -2,-0.2 -5,-0.2 -3,-0.2 0.882 122.1 36.9 -66.3 -36.7 53.2 72.6 11.9 15 40 A L H <5S- 0 0 3 -4,-2.6 228,-0.4 -5,-0.3 -2,-0.2 0.666 97.5-133.9 -84.2 -17.0 49.4 72.4 11.6 16 41 A S T <5S+ 0 0 92 -4,-1.4 2,-0.3 1,-0.2 -3,-0.2 0.911 71.2 113.1 57.9 40.3 48.8 74.2 15.0 17 42 A G S -A 232 0A 20 5,-2.7 4,-1.8 -2,-0.4 207,-0.3 -0.458 24.0-148.2 -64.8 125.8 46.6 44.5 17.1 26 51 A L T 4 S+ 0 0 24 205,-2.4 -1,-0.2 -2,-0.3 206,-0.1 0.926 92.5 51.1 -58.5 -42.0 43.3 43.4 15.4 27 52 A A T 4 S+ 0 0 82 204,-0.6 -1,-0.2 1,-0.2 205,-0.1 0.952 130.0 9.3 -67.1 -46.0 43.5 39.9 16.9 28 53 A S T 4 S- 0 0 71 2,-0.1 -1,-0.2 0, 0.0 -2,-0.2 0.669 90.7-118.4-110.7 -21.5 44.1 40.7 20.6 29 54 A G < + 0 0 22 -4,-1.8 -3,-0.1 1,-0.3 -2,-0.1 0.455 52.4 165.4 85.9 15.1 43.6 44.4 21.0 30 55 A R - 0 0 105 -6,-0.1 -5,-2.7 -5,-0.1 2,-0.6 -0.356 34.1-133.9 -59.8 123.9 47.2 44.8 22.1 31 56 A T E +B 24 0A 79 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.741 26.4 179.0 -86.7 122.9 48.1 48.5 21.9 32 57 A L E - 0 0 37 -9,-2.3 2,-0.3 -2,-0.6 -1,-0.2 0.847 66.4 -14.8 -90.9 -33.5 51.4 49.2 20.3 33 58 A T E +B 23 0A 40 -10,-1.1 -10,-1.8 2,-0.0 -1,-0.4 -0.947 63.2 178.0-167.2 150.8 51.5 53.0 20.4 34 59 A A E -B 22 0A 38 -2,-0.3 2,-0.3 -12,-0.2 -12,-0.2 -0.958 12.3-167.8-157.6 160.6 49.0 55.8 21.0 35 60 A W E S-B 21 0A 60 -14,-2.4 -14,-2.7 -2,-0.3 4,-0.1 -0.922 83.6 -13.2-158.7 115.9 48.8 59.7 21.3 36 61 A R S > S+ 0 0 80 -2,-0.3 3,-1.8 -16,-0.2 123,-0.1 0.777 84.1 154.0 53.2 36.0 45.8 61.6 22.7 37 62 A A T 3 + 0 0 10 1,-0.3 122,-2.1 -16,-0.2 123,-0.5 0.698 68.2 48.7 -69.4 -19.5 44.0 58.2 22.3 38 63 A D T 3 S+ 0 0 136 120,-0.1 -1,-0.3 121,-0.1 2,-0.3 0.369 92.0 100.0-103.1 12.6 41.5 59.1 25.1 39 64 A E S < S- 0 0 65 -3,-1.8 2,-0.2 -4,-0.1 120,-0.1 -0.720 76.3-111.9 -96.4 146.2 40.7 62.6 23.6 40 65 A R + 0 0 79 -2,-0.3 117,-0.2 117,-0.2 110,-0.1 -0.482 36.4 172.2 -83.4 140.0 37.6 63.2 21.6 41 66 A F E -E 156 0B 0 115,-2.9 115,-2.9 -2,-0.2 2,-0.2 -0.984 42.0 -94.8-142.6 142.0 37.6 64.0 17.9 42 67 A P E -E 155 0B 4 0, 0.0 113,-0.3 0, 0.0 196,-0.2 -0.449 28.1-148.1 -62.8 133.9 34.8 64.3 15.4 43 68 A M > + 0 0 5 111,-2.4 3,-1.6 -2,-0.2 4,-0.2 0.787 27.2 176.6 -72.7 -36.4 34.3 61.0 13.5 44 69 A M G > S- 0 0 1 110,-0.6 3,-1.9 100,-0.4 4,-0.2 -0.184 70.2 -16.2 57.8-146.9 33.2 62.5 10.2 45 70 A S G > S+ 0 0 10 167,-0.4 3,-1.9 1,-0.3 4,-0.3 0.642 121.4 84.9 -66.2 -11.2 32.6 59.9 7.5 46 71 A T G X> S+ 0 0 0 -3,-1.6 3,-1.0 1,-0.3 4,-0.7 0.736 77.0 70.6 -60.3 -22.1 34.5 57.3 9.5 47 72 A F H <> S+ 0 0 1 -3,-1.9 4,-3.0 1,-0.2 -1,-0.3 0.742 79.0 77.8 -66.7 -23.0 31.2 56.7 11.4 48 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.843 89.4 55.1 -57.8 -31.4 29.8 55.0 8.2 49 74 A V H <> S+ 0 0 0 -3,-1.0 4,-1.6 -4,-0.3 -1,-0.2 0.956 111.1 43.5 -66.1 -43.1 31.9 51.9 9.1 50 75 A V H X S+ 0 0 2 -4,-0.7 4,-1.9 1,-0.2 -2,-0.2 0.900 110.7 55.8 -71.4 -40.2 30.2 51.7 12.5 51 76 A L H X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 -1,-0.2 0.918 107.9 46.6 -56.4 -45.6 26.8 52.4 11.1 52 77 A a H X S+ 0 0 0 -4,-2.1 4,-2.6 2,-0.2 -1,-0.2 0.821 105.5 63.3 -71.2 -22.1 27.1 49.5 8.6 53 78 A G H X S+ 0 0 0 -4,-1.6 4,-2.1 -5,-0.2 -2,-0.2 0.955 105.1 45.3 -61.0 -41.6 28.3 47.4 11.7 54 79 A A H X S+ 0 0 4 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.921 109.9 53.1 -71.7 -34.9 24.9 48.0 13.2 55 80 A V H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 -1,-0.2 0.940 108.9 50.4 -65.8 -44.2 23.0 47.2 10.0 56 81 A L H X S+ 0 0 2 -4,-2.6 4,-3.0 1,-0.2 -2,-0.2 0.892 106.6 55.2 -58.8 -38.8 25.0 43.9 9.8 57 82 A A H X S+ 0 0 27 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.867 107.8 49.4 -60.8 -39.2 23.9 43.2 13.4 58 83 A R H <>S+ 0 0 72 -4,-2.0 5,-2.8 2,-0.2 6,-0.8 0.893 109.9 50.0 -68.3 -37.0 20.3 43.7 12.4 59 84 A V H ><5S+ 0 0 35 -4,-1.8 3,-1.6 4,-0.3 5,-0.2 0.965 110.9 50.9 -65.5 -44.7 20.8 41.2 9.4 60 85 A D H 3<5S+ 0 0 58 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.873 107.9 51.7 -62.2 -35.3 22.3 38.7 11.8 61 86 A A T 3<5S- 0 0 70 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.377 119.9-108.4 -78.9 1.5 19.4 39.0 14.3 62 87 A G T < 5S+ 0 0 66 -3,-1.6 -3,-0.2 2,-0.2 -2,-0.1 0.678 93.5 110.5 77.8 14.2 16.8 38.4 11.4 63 88 A D S - 0 0 115 -2,-0.3 3,-1.5 1,-0.1 29,-0.4 -0.982 17.9-139.2-132.6 143.4 18.4 41.7 4.7 66 91 A L T 3 S+ 0 0 25 -2,-0.3 29,-3.0 1,-0.3 30,-0.5 0.779 109.3 54.2 -71.4 -23.4 21.3 43.0 2.6 67 92 A E T 3 S+ 0 0 134 27,-0.2 -1,-0.3 26,-0.2 2,-0.1 0.598 76.2 117.2 -82.0 -15.4 19.0 42.3 -0.4 68 93 A R < - 0 0 98 -3,-1.5 26,-2.4 25,-0.1 2,-0.3 -0.378 64.4-135.4 -62.2 122.7 16.0 44.3 0.9 69 94 A K E -G 93 0C 90 24,-0.3 2,-0.5 -2,-0.1 24,-0.3 -0.686 15.0-155.1 -80.3 133.0 15.5 47.0 -1.7 70 95 A I E -G 92 0C 21 22,-4.0 22,-2.4 -2,-0.3 2,-0.4 -0.934 2.0-158.7-111.2 136.2 14.9 50.6 -0.5 71 96 A H + 0 0 120 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.880 19.3 170.8-110.3 131.8 13.1 53.1 -2.6 72 97 A Y - 0 0 13 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.900 23.7-121.8-137.1 165.9 13.6 56.8 -1.8 73 98 A R >> - 0 0 161 -2,-0.3 3,-1.9 1,-0.1 4,-0.5 -0.752 29.5-106.2-108.0 168.0 12.7 60.2 -3.4 74 99 A Q G >4 S+ 0 0 136 1,-0.3 3,-1.6 -2,-0.3 -1,-0.1 0.903 117.1 63.5 -60.5 -35.0 14.8 63.2 -4.6 75 100 A Q G 34 S+ 0 0 132 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.747 96.1 58.6 -67.0 -17.7 13.6 65.1 -1.5 76 101 A D G <4 S+ 0 0 82 -3,-1.9 -1,-0.3 2,-0.0 -2,-0.2 0.637 84.7 105.4 -85.2 -14.3 15.5 62.7 0.8 77 102 A L << - 0 0 43 -3,-1.6 2,-0.2 -4,-0.5 3,-0.1 -0.410 48.8-170.2 -71.3 148.6 18.9 63.3 -0.8 78 103 A V - 0 0 47 1,-0.2 30,-0.3 -2,-0.1 29,-0.1 -0.536 41.0 -49.8-121.1 175.3 21.6 65.3 0.9 79 104 A D S S+ 0 0 119 -2,-0.2 28,-0.3 1,-0.2 -1,-0.2 -0.241 113.6 16.7 -53.1 143.0 24.9 66.7 -0.2 80 105 A Y + 0 0 123 1,-0.1 27,-2.4 27,-0.1 28,-0.2 0.993 67.6 152.2 57.9 80.6 27.4 64.4 -1.9 81 106 A S > + 0 0 6 25,-0.2 4,-2.1 26,-0.2 5,-0.2 -0.598 4.6 162.9-135.3 63.0 25.4 61.4 -3.1 82 107 A P T 4 S+ 0 0 24 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.738 80.1 26.6 -60.4 -29.3 27.3 60.2 -6.1 83 108 A V T >4 S+ 0 0 35 -3,-0.1 3,-1.4 2,-0.1 4,-0.3 0.823 119.2 51.7 -97.4 -54.1 25.6 56.8 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.864 102.0 62.3 -54.9 -33.3 22.2 57.3 -4.4 85 110 A E G >< S+ 0 0 94 -4,-2.1 3,-0.7 1,-0.3 -1,-0.3 0.818 99.8 58.2 -64.1 -25.1 21.4 60.2 -6.8 86 111 A K G < S+ 0 0 143 -3,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.562 101.3 54.3 -81.0 -3.3 21.6 57.7 -9.7 87 112 A H G <> + 0 0 50 -3,-1.6 4,-2.8 -4,-0.3 -15,-0.3 -0.048 60.1 123.5-123.2 38.4 18.9 55.3 -8.4 88 113 A L T <4 S+ 0 0 56 -3,-0.7 -16,-0.2 2,-0.2 -1,-0.1 0.844 83.9 40.7 -66.9 -30.3 15.9 57.5 -7.8 89 114 A A T 4 S+ 0 0 100 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.913 127.9 28.5 -83.4 -40.3 13.7 55.3 -10.1 90 115 A D T 4 S- 0 0 74 1,-0.2 -2,-0.2 -4,-0.2 -1,-0.1 0.588 92.8-145.5-106.0 -7.3 15.0 51.9 -9.0 91 116 A G < - 0 0 0 -4,-2.8 2,-0.3 -19,-0.1 -20,-0.2 -0.094 18.8 -98.6 69.8 178.8 16.1 52.3 -5.4 92 117 A M E -G 70 0C 3 -22,-2.4 -22,-4.0 -4,-0.1 2,-0.1 -0.984 26.3-109.7-141.9 145.3 19.0 50.5 -3.8 93 118 A T E > -G 69 0C 31 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.3 -0.421 33.7-111.3 -72.5 160.8 19.4 47.4 -1.7 94 119 A V H > S+ 0 0 0 -26,-2.4 4,-2.1 -29,-0.4 -27,-0.2 0.908 121.2 52.1 -57.5 -37.9 20.4 47.8 2.0 95 120 A G H > S+ 0 0 12 -29,-3.0 4,-1.8 1,-0.2 -1,-0.2 0.884 108.2 48.0 -66.9 -37.0 23.7 46.1 1.0 96 121 A E H > S+ 0 0 92 -30,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.877 107.6 57.9 -71.2 -38.0 24.4 48.5 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.5 4,-3.2 1,-0.2 -2,-0.2 0.936 106.6 47.3 -61.3 -47.2 23.6 51.4 0.5 98 123 A a H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 5,-0.4 0.860 112.7 50.1 -59.2 -38.6 26.4 50.3 2.9 99 124 A A H X>S+ 0 0 26 -4,-1.8 4,-2.5 2,-0.2 5,-0.6 0.902 112.6 46.1 -70.3 -35.9 28.8 49.9 -0.1 100 125 A A H X5S+ 0 0 4 -4,-2.6 6,-2.2 3,-0.2 4,-1.6 0.938 115.3 47.3 -66.2 -49.9 28.0 53.4 -1.4 101 126 A A H X5S+ 0 0 0 -4,-3.2 4,-0.6 4,-0.3 -2,-0.2 0.974 124.4 29.4 -57.6 -47.0 28.2 54.9 2.1 102 127 A I H <5S+ 0 0 0 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.940 128.3 37.4 -80.9 -44.5 31.6 53.2 3.0 103 128 A T H <5S+ 0 0 14 -4,-2.5 87,-3.4 -5,-0.4 88,-0.4 0.723 136.2 19.4 -82.8 -20.9 33.3 52.8 -0.4 104 129 A M H < - 0 0 0 -6,-2.2 4,-1.4 1,-0.1 -25,-0.2 -0.388 15.2-158.8 -63.0 122.8 27.7 58.6 -0.2 107 132 A N H > S+ 0 0 13 -27,-2.4 4,-2.2 -28,-0.3 34,-0.3 0.812 85.7 51.2 -78.8 -31.5 25.8 60.7 2.4 108 133 A S H > S+ 0 0 2 -30,-0.3 4,-3.7 -28,-0.2 5,-0.3 0.893 108.4 53.9 -70.9 -38.5 22.2 60.0 1.5 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.913 109.1 49.3 -58.4 -48.3 23.0 56.3 1.6 110 135 A A H X S+ 0 0 0 -4,-1.4 4,-2.5 1,-0.2 -2,-0.2 0.889 112.9 47.0 -55.5 -49.2 24.3 56.8 5.1 111 136 A N H X S+ 0 0 20 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.933 110.3 51.1 -58.0 -49.5 21.1 58.8 6.1 112 137 A L H X S+ 0 0 32 -4,-3.7 4,-1.2 1,-0.2 -2,-0.2 0.953 115.0 44.5 -56.9 -42.0 18.8 56.1 4.6 113 138 A L H X S+ 0 0 0 -4,-2.1 4,-0.7 -5,-0.3 -1,-0.2 0.888 107.1 58.3 -65.6 -43.2 20.7 53.5 6.6 114 139 A L H ><>S+ 0 0 0 -4,-2.5 5,-3.3 1,-0.2 3,-0.9 0.864 102.0 56.0 -56.8 -38.9 20.8 55.5 9.8 115 140 A A H ><5S+ 0 0 58 -4,-2.1 3,-1.6 1,-0.2 -1,-0.2 0.884 100.8 59.8 -63.7 -36.5 17.0 55.7 9.7 116 141 A T H 3<5S+ 0 0 26 -4,-1.2 -1,-0.2 1,-0.3 -2,-0.2 0.716 107.0 43.5 -65.8 -19.8 16.9 51.8 9.6 117 142 A V T <<5S- 0 0 21 -3,-0.9 -1,-0.3 -4,-0.7 9,-0.1 0.122 132.3 -85.9-107.1 12.5 18.8 51.4 13.0 118 143 A G T <>5 - 0 0 49 -3,-1.6 4,-1.5 4,-0.1 3,-0.3 0.743 66.5 -86.7 92.7 30.4 16.7 54.1 14.7 119 144 A G H > S+ 0 0 11 0, 0.0 4,-2.8 0, 0.0 17,-0.4 0.914 139.9 57.1 -48.7 -40.0 21.6 58.7 15.8 121 146 A A H > S+ 0 0 78 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.918 108.5 46.1 -50.2 -57.4 19.9 57.6 19.0 122 147 A G H X S+ 0 0 21 -4,-1.5 4,-1.5 -3,-0.4 -1,-0.2 0.778 111.0 50.9 -64.2 -36.9 19.7 54.0 17.9 123 148 A L H X S+ 0 0 4 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.937 111.1 49.8 -71.0 -34.5 23.3 53.9 16.6 124 149 A T H X S+ 0 0 25 -4,-2.8 4,-2.1 13,-0.3 -2,-0.2 0.901 109.7 51.2 -68.7 -38.0 24.4 55.3 20.0 125 150 A A H X S+ 0 0 39 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.882 107.3 53.1 -60.2 -44.0 22.4 52.6 21.8 126 151 A F H X S+ 0 0 24 -4,-1.5 4,-1.5 2,-0.2 -2,-0.2 0.958 108.7 50.4 -58.1 -47.1 24.0 49.9 19.6 127 152 A L H <>S+ 0 0 2 -4,-2.1 5,-3.4 2,-0.2 3,-0.4 0.939 109.5 49.6 -58.5 -45.9 27.5 51.2 20.7 128 153 A R H ><5S+ 0 0 86 -4,-2.1 3,-1.4 3,-0.2 -2,-0.2 0.928 110.1 51.8 -59.1 -41.4 26.5 51.1 24.4 129 154 A Q H 3<5S+ 0 0 154 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.765 108.3 50.9 -68.0 -21.9 25.3 47.6 23.9 130 155 A I T 3<5S- 0 0 15 -4,-1.5 -1,-0.3 -3,-0.4 -2,-0.2 0.345 126.3-105.5 -94.1 -0.5 28.7 46.7 22.3 131 156 A G T < 5S+ 0 0 37 -3,-1.4 2,-0.8 1,-0.3 -3,-0.2 0.743 77.8 135.4 87.0 19.2 30.3 48.2 25.3 132 157 A D < + 0 0 4 -5,-3.4 -1,-0.3 -6,-0.2 -2,-0.2 -0.907 22.4 172.2-101.8 112.2 31.5 51.5 23.7 133 158 A N + 0 0 115 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.321 69.2 49.9-101.9 10.2 30.6 54.1 26.3 134 159 A V S S+ 0 0 39 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.784 82.0 85.0-114.1 -52.4 32.3 57.0 24.6 135 160 A T - 0 0 3 22,-0.1 2,-0.3 -8,-0.1 21,-0.2 -0.295 54.9-178.9 -57.7 139.7 31.4 57.2 20.9 136 161 A R B -F 155 0B 73 19,-2.0 19,-0.9 16,-0.1 18,-0.5 -0.959 19.8-165.7-148.2 129.9 28.3 59.2 20.2 137 162 A L + 0 0 3 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.953 21.4 156.9-105.2 133.7 26.4 60.0 17.0 138 163 A D + 0 0 62 -2,-0.4 2,-0.3 1,-0.1 -17,-0.2 0.525 55.1 47.9-133.0 -14.8 23.8 62.8 17.5 139 164 A R - 0 0 30 -19,-0.1 2,-0.2 5,-0.1 -1,-0.1 -0.779 69.6-122.7-129.7 168.2 23.2 64.3 14.0 140 165 A W > - 0 0 100 -2,-0.3 4,-2.1 1,-0.1 3,-0.3 -0.471 55.2 -39.5 -98.0 169.1 22.6 63.2 10.4 141 166 A E T 4 S+ 0 0 2 1,-0.3 -1,-0.1 -34,-0.3 -62,-0.0 -0.530 121.6 11.1 -71.0 135.8 24.6 64.0 7.2 142 167 A T T >4 S+ 0 0 56 -2,-0.2 3,-1.8 -64,-0.1 -1,-0.3 -0.973 121.4 59.6-104.1 6.1 25.8 66.5 6.6 143 168 A E G >4 S+ 0 0 115 -3,-0.3 3,-1.8 1,-0.3 -2,-0.2 0.791 91.4 72.9 -63.9 -25.9 25.5 68.2 10.0 144 169 A L G 3< S+ 0 0 2 -4,-2.1 -100,-0.4 1,-0.3 3,-0.4 0.648 90.3 59.9 -66.6 -12.7 27.5 65.6 11.8 145 170 A N G < S+ 0 0 20 -3,-1.8 69,-2.2 1,-0.2 -1,-0.3 0.342 72.2 106.8 -90.6 6.1 30.7 66.9 10.1 146 171 A E < - 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0 0 5 -2,-0.3 4,-2.8 -117,-0.2 3,-0.4 -0.928 31.2-115.0-111.9 149.6 38.3 58.8 20.8 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 -136,-0.1 0.819 117.1 45.7 -49.6 -43.4 41.1 57.0 18.9 159 184 A A H > S+ 0 0 25 -122,-2.1 4,-2.1 2,-0.2 5,-0.1 0.863 112.7 49.3 -76.2 -33.0 41.0 54.1 21.4 160 185 A S H > S+ 0 0 23 -123,-0.5 4,-2.3 -3,-0.4 5,-0.2 0.923 112.3 47.6 -72.2 -40.7 37.3 53.9 21.5 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.932 113.8 48.7 -65.4 -45.8 37.0 53.8 17.7 162 187 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 -5,-0.3 -2,-0.2 0.914 112.3 47.2 -57.6 -50.7 39.8 51.2 17.5 163 188 A A H X S+ 0 0 36 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.850 114.0 48.9 -58.4 -40.5 38.1 48.9 20.2 164 189 A T H X S+ 0 0 2 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.914 111.3 46.9 -69.3 -44.7 34.7 49.2 18.5 165 190 A L H X S+ 0 0 1 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.957 111.8 52.8 -62.7 -40.2 36.0 48.4 15.0 166 191 A R H X S+ 0 0 61 -4,-2.6 4,-2.0 -5,-0.3 5,-0.3 0.904 109.3 49.0 -57.4 -43.7 37.9 45.4 16.5 167 192 A K H X S+ 0 0 40 -4,-1.8 4,-1.7 1,-0.2 6,-0.5 0.902 112.9 47.0 -65.3 -44.6 34.7 44.2 18.2 168 193 A L H < S+ 0 0 0 -4,-2.6 6,-0.3 1,-0.2 -1,-0.2 0.884 119.1 40.7 -62.8 -35.9 32.7 44.5 14.9 169 194 A L H < S+ 0 0 14 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.720 132.3 11.8 -87.2 -23.1 35.4 42.7 12.9 170 195 A T H < S+ 0 0 49 -4,-2.0 -3,-0.2 -5,-0.2 -2,-0.2 0.468 96.5 84.5-134.3 -11.1 36.5 40.0 15.3 171 196 A S S < S- 0 0 28 -4,-1.7 3,-0.4 -5,-0.3 8,-0.1 -0.272 90.3 -95.9 -83.4-160.3 34.3 39.2 18.4 172 197 A Q S S+ 0 0 199 1,-0.2 -4,-0.1 -2,-0.1 -1,-0.1 0.108 101.6 99.7-101.5 29.3 31.3 36.9 18.3 173 198 A R S S+ 0 0 116 -6,-0.5 2,-0.3 1,-0.1 -1,-0.2 0.973 81.7 39.1 -78.3 -42.2 29.1 40.0 17.9 174 199 A L S S- 0 0 6 -7,-0.4 -1,-0.1 -3,-0.4 5,-0.1 -0.759 95.1-107.4-103.3 149.2 28.7 39.7 14.1 175 200 A S > - 0 0 50 -2,-0.3 4,-2.5 -119,-0.2 5,-0.2 -0.137 39.4-104.3 -61.2 169.7 28.3 36.4 12.3 176 201 A A H > S+ 0 0 49 2,-0.2 4,-1.7 1,-0.2 -1,-0.1 0.841 121.9 51.9 -66.6 -35.8 31.3 35.4 10.3 177 202 A R H > S+ 0 0 189 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.922 110.9 48.7 -70.0 -40.5 29.8 36.4 7.0 178 203 A S H > S+ 0 0 8 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.866 109.3 51.5 -61.1 -44.4 28.9 39.8 8.3 179 204 A Q H X S+ 0 0 38 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.879 113.2 47.1 -58.2 -43.2 32.5 40.4 9.8 180 205 A R H X S+ 0 0 151 -4,-1.7 4,-3.0 -5,-0.2 -2,-0.2 0.936 111.3 50.0 -70.5 -38.5 33.8 39.5 6.3 181 206 A Q H X S+ 0 0 47 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.947 110.2 50.1 -60.7 -49.0 31.3 41.8 4.6 182 207 A L H X S+ 0 0 0 -4,-3.2 4,-1.5 1,-0.2 -1,-0.2 0.936 114.1 46.0 -57.0 -45.9 32.2 44.7 6.8 183 208 A L H X S+ 0 0 54 -4,-2.0 4,-1.7 -5,-0.3 -1,-0.2 0.946 109.3 53.5 -57.9 -53.8 35.9 44.1 6.1 184 209 A Q H X S+ 0 0 108 -4,-3.0 4,-1.9 1,-0.2 -2,-0.2 0.904 104.7 56.8 -54.6 -38.0 35.4 43.7 2.3 185 210 A W H < S+ 0 0 8 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.919 108.5 45.3 -57.2 -51.0 33.6 47.1 2.2 186 211 A M H >< S+ 0 0 0 -4,-1.5 22,-2.5 1,-0.2 3,-1.0 0.801 110.7 54.6 -66.2 -26.4 36.6 48.9 3.8 187 212 A V H 3< S+ 0 0 42 -4,-1.7 -1,-0.2 20,-0.3 -2,-0.2 0.842 107.2 52.2 -72.6 -35.4 39.0 47.0 1.4 188 213 A D T 3< S+ 0 0 45 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.283 75.5 146.4 -85.1 9.3 36.9 48.3 -1.5 189 214 A D < - 0 0 1 -3,-1.0 -86,-0.2 19,-0.2 -85,-0.2 -0.308 28.6-169.7 -43.9 132.3 37.1 52.0 -0.5 190 215 A R S S+ 0 0 146 -87,-3.4 -1,-0.2 3,-0.1 -86,-0.1 0.565 73.4 62.7-105.5 -7.6 37.2 54.0 -3.7 191 216 A V S S- 0 0 73 -88,-0.4 4,-0.1 3,-0.1 -87,-0.1 0.926 128.2 -7.8 -83.1 -48.8 38.0 57.4 -2.2 192 217 A A S > S+ 0 0 14 16,-0.1 4,-2.8 3,-0.1 5,-0.3 0.613 111.2 86.3-123.7 -18.6 41.4 56.8 -0.6 193 218 A G H > S+ 0 0 0 1,-0.2 4,-3.3 2,-0.2 5,-0.3 0.938 93.5 44.5 -48.3 -57.2 42.2 53.1 -0.9 194 219 A P H > S+ 0 0 66 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.944 114.9 48.2 -56.5 -51.3 43.7 53.1 -4.4 195 220 A L H > S+ 0 0 126 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.957 115.1 45.1 -52.4 -53.6 45.8 56.2 -3.8 196 221 A I H >X S+ 0 0 41 -4,-2.8 4,-1.6 1,-0.2 3,-1.3 0.971 111.3 52.3 -62.5 -39.4 47.1 54.8 -0.5 197 222 A R H 3< S+ 0 0 103 -4,-3.3 3,-0.4 -5,-0.3 -1,-0.2 0.927 105.2 58.0 -64.6 -35.3 47.8 51.4 -1.9 198 223 A S H 3< S+ 0 0 86 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.2 0.775 111.3 38.8 -74.0 -20.6 49.8 52.9 -4.7 199 224 A V H << S+ 0 0 117 -3,-1.3 -1,-0.3 -4,-1.0 -2,-0.2 0.587 95.0 101.7-104.7 -5.8 52.2 54.6 -2.4 200 225 A L S < S- 0 0 29 -4,-1.6 3,-0.1 -3,-0.4 6,-0.0 -0.439 81.9-100.6 -71.5 153.3 52.5 51.9 0.2 201 226 A P > - 0 0 67 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.149 51.4 -85.5 -65.0 154.2 55.5 49.6 0.2 202 227 A A T 3 S+ 0 0 104 1,-0.2 25,-0.2 25,-0.0 3,-0.1 -0.406 114.6 37.6 -60.2 144.9 55.1 46.2 -1.4 203 228 A G T 3 S+ 0 0 26 1,-0.2 25,-3.9 23,-0.1 2,-0.5 0.216 84.3 126.0 103.7 -20.4 53.7 43.6 1.0 204 229 A W < - 0 0 38 -3,-1.5 2,-0.3 23,-0.2 -1,-0.2 -0.711 48.7-148.7 -89.1 123.7 51.3 45.9 2.9 205 230 A F E -C 225 0A 44 20,-2.5 20,-1.0 -2,-0.5 2,-0.4 -0.598 19.7-172.6 -75.3 142.9 47.6 45.1 3.2 206 231 A I E +C 224 0A 9 -2,-0.3 2,-0.3 18,-0.2 18,-0.2 -0.984 18.4 161.1-141.8 133.6 45.4 48.3 3.4 207 232 A A E +C 223 0A 0 16,-2.1 16,-2.6 -2,-0.4 2,-0.3 -0.969 26.6 158.1-131.5 141.8 41.6 48.6 4.1 208 233 A D E -C 222 0A 0 -22,-2.5 2,-0.3 -2,-0.3 14,-0.2 -0.988 40.2-152.6-160.8 174.1 40.2 52.0 5.2 209 234 A K E -C 221 0A 0 12,-2.5 12,-2.9 -2,-0.3 2,-0.2 -0.949 25.0-167.7-149.6 123.7 37.6 54.6 5.7 210 235 A T E -C 220 0A 11 -2,-0.3 2,-0.3 10,-0.2 10,-0.2 -0.576 4.4-175.0-112.8 162.5 38.6 58.3 5.6 211 236 A G E -C 219 0A 4 8,-2.2 8,-2.1 -2,-0.2 2,-0.3 -0.958 7.9-165.6-150.0 168.5 36.6 61.4 6.6 212 237 A A E +C 218 0A 33 -2,-0.3 -167,-0.4 6,-0.2 6,-0.3 -0.940 14.8 161.6-152.7 154.3 36.9 65.2 6.6 213 238 A G - 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0 0 5 -26,-1.8 -1,-0.2 -224,-0.1 -225,-0.1 -0.994 54.3-145.9-137.5 141.1 43.8 73.4 12.4 242 269 A P + 0 0 120 0, 0.0 -26,-0.2 0, 0.0 -226,-0.1 0.521 58.4 129.2 -81.1 -3.3 43.3 76.1 9.8 243 270 A A - 0 0 16 -228,-0.4 -2,-0.1 -28,-0.1 -228,-0.1 -0.055 65.0 -95.9 -59.0 158.4 45.4 74.3 7.2 244 271 A S > - 0 0 73 1,-0.1 4,-2.4 4,-0.0 5,-0.2 -0.093 33.1-113.8 -65.5 158.0 44.6 73.4 3.7 245 272 A M H > S+ 0 0 79 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.938 118.3 57.7 -56.0 -42.4 43.2 70.0 2.9 246 273 A A H > S+ 0 0 56 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.891 108.2 45.0 -58.8 -47.6 46.5 69.2 1.0 247 274 A E H > S+ 0 0 56 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.938 111.9 51.4 -62.9 -43.2 48.6 69.9 4.1 248 275 A R H X S+ 0 0 20 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.896 111.0 50.0 -58.3 -41.1 46.2 67.9 6.3 249 276 A N H X S+ 0 0 65 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.937 111.7 47.0 -65.2 -43.7 46.5 65.0 3.8 250 277 A Q H X S+ 0 0 139 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.733 109.6 52.8 -65.4 -43.4 50.3 65.1 3.8 251 278 A Q H X S+ 0 0 16 -4,-2.4 4,-2.3 2,-0.2 5,-0.2 0.889 110.8 46.5 -61.7 -43.9 50.6 65.3 7.5 252 279 A I H X S+ 0 0 21 -4,-1.9 4,-2.4 1,-0.2 -2,-0.2 0.940 112.7 51.4 -67.1 -33.9 48.5 62.2 8.0 253 280 A A H X S+ 0 0 64 -4,-2.2 4,-3.0 1,-0.2 -1,-0.2 0.874 108.0 51.9 -64.7 -42.0 50.5 60.5 5.3 254 281 A G H X S+ 0 0 19 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.859 111.2 46.6 -64.8 -37.5 53.7 61.4 7.1 255 282 A I H X S+ 0 0 1 -4,-2.3 4,-2.3 2,-0.2 -2,-0.2 0.896 112.3 50.5 -65.9 -44.0 52.5 59.9 10.3 256 283 A G H X S+ 0 0 19 -4,-2.4 4,-2.8 -5,-0.2 -2,-0.2 0.981 110.1 52.2 -56.5 -48.6 51.3 56.8 8.4 257 284 A A H X S+ 0 0 40 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.819 110.2 46.5 -53.7 -46.9 54.8 56.7 6.9 258 285 A A H X S+ 0 0 0 -4,-1.8 4,-1.8 2,-0.2 -1,-0.2 0.884 111.6 51.5 -63.7 -41.2 56.5 56.9 10.3 259 286 A L H < S+ 0 0 3 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.945 114.5 44.2 -60.4 -49.8 54.2 54.2 11.7 260 287 A I H >< S+ 0 0 28 -4,-2.8 3,-1.1 1,-0.2 -2,-0.2 0.893 113.1 49.1 -66.9 -44.6 55.0 51.9 8.8 261 288 A E H 3< S+ 0 0 118 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.724 119.6 37.6 -65.7 -34.6 58.7 52.5 8.8 262 289 A H T 3< S+ 0 0 45 -4,-1.8 -1,-0.3 -5,-0.1 2,-0.2 -0.189 81.5 155.0-111.2 34.6 59.1 51.9 12.6 263 290 A W < - 0 0 43 -3,-1.1 2,-0.2 2,-0.1 -3,-0.1 -0.446 28.8-150.7 -62.6 132.9 56.6 49.1 12.8 264 291 A Q 0 0 143 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.0 -0.650 360.0 360.0-106.2 158.5 57.3 46.8 15.8 265 292 A R 0 0 251 -2,-0.2 -1,-0.1 -233,-0.0 -2,-0.1 0.738 360.0 360.0 -69.2 360.0 56.6 43.2 16.5