==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-SEP-10 3OPH . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR J.M.SAMPSON,F.VAN DEN AKKER . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11527.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 183 69.1 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 . 3 1.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 10.2 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 . 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 74 0, 0.0 254,-0.0 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 155.0 60.5 58.9 9.2 2 27 A P - 0 0 37 0, 0.0 260,-0.1 0, 0.0 259,-0.1 -0.173 360.0 -75.4 -62.5 168.3 60.6 59.8 12.9 3 28 A Q > - 0 0 95 1,-0.1 4,-2.7 258,-0.1 5,-0.2 -0.352 55.6-101.9 -61.4 150.9 59.4 57.2 15.5 4 29 A P H > S+ 0 0 10 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.877 121.4 43.9 -48.8 -49.3 55.6 57.0 15.4 5 30 A L H > S+ 0 0 73 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.883 113.5 53.0 -66.9 -36.1 54.9 59.1 18.6 6 31 A E H > S+ 0 0 105 -3,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.913 110.7 47.1 -58.1 -47.4 57.5 61.7 17.4 7 32 A Q H X S+ 0 0 24 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.918 109.8 52.7 -63.8 -42.5 55.7 61.9 14.1 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.927 110.4 48.1 -59.7 -45.9 52.3 62.3 15.8 9 34 A K H X S+ 0 0 117 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.926 110.7 50.8 -60.0 -45.9 53.7 65.2 17.9 10 35 A L H X S+ 0 0 79 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.886 106.3 56.1 -59.6 -38.3 55.2 66.8 14.9 11 36 A S H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 6,-0.3 0.922 108.4 47.4 -61.7 -42.6 51.8 66.5 13.1 12 37 A E H X>S+ 0 0 29 -4,-2.0 4,-1.7 2,-0.2 5,-1.0 0.920 113.0 48.1 -60.4 -47.2 50.1 68.4 15.9 13 38 A S H <5S+ 0 0 91 -4,-2.3 -2,-0.2 2,-0.2 -1,-0.2 0.902 116.0 43.7 -61.9 -41.6 52.7 71.2 16.0 14 39 A Q H <5S+ 0 0 127 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.892 121.5 37.6 -73.9 -40.9 52.6 71.6 12.2 15 40 A L H <5S- 0 0 7 -4,-2.6 228,-0.4 -5,-0.2 -1,-0.2 0.646 95.2-136.3 -79.1 -17.2 48.8 71.5 11.9 16 41 A S T <5S+ 0 0 96 -4,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.860 71.5 114.0 51.2 37.6 48.2 73.5 15.1 17 42 A G S -A 232 0A 35 5,-2.8 4,-2.0 -2,-0.4 207,-0.3 -0.505 25.8-147.3 -61.9 127.1 46.5 44.1 17.4 26 51 A L T 4 S+ 0 0 24 205,-2.7 -1,-0.2 -2,-0.3 206,-0.1 0.923 91.5 46.0 -65.0 -44.6 43.4 42.8 15.6 27 52 A A T 4 S+ 0 0 81 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.918 129.9 17.8 -67.1 -44.1 43.5 39.3 17.0 28 53 A S T 4 S- 0 0 72 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.681 91.7-123.6-104.9 -23.5 44.1 40.1 20.7 29 54 A G < + 0 0 18 -4,-2.0 -3,-0.1 1,-0.3 2,-0.1 0.484 50.0 162.6 86.1 2.8 43.2 43.8 21.1 30 55 A R - 0 0 156 -6,-0.1 -5,-2.8 1,-0.1 2,-0.5 -0.359 38.4-130.3 -56.5 125.1 46.6 44.6 22.5 31 56 A T E +B 24 0A 75 -7,-0.2 -7,-0.2 1,-0.1 3,-0.1 -0.722 34.0 169.9 -80.1 130.0 47.2 48.4 22.4 32 57 A L E + 0 0 34 -9,-3.3 2,-0.4 -2,-0.5 -8,-0.2 0.867 62.7 12.5-111.8 -58.5 50.5 49.1 20.7 33 58 A T E S+B 23 0A 14 -10,-0.8 -10,-2.3 -29,-0.0 -1,-0.4 -0.981 72.8 174.7-116.9 139.9 51.0 52.9 19.9 34 59 A A E +B 22 0A 43 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.996 14.1 174.0-147.1 145.5 48.5 55.3 21.4 35 60 A W E S-B 21 0A 54 -14,-2.5 -14,-2.9 -2,-0.3 4,-0.1 -0.931 79.9 -16.7-152.9 122.0 48.2 59.1 21.5 36 61 A R S > S+ 0 0 79 -2,-0.3 3,-1.8 -16,-0.2 123,-0.1 0.852 81.6 161.0 49.5 39.8 45.2 61.0 23.0 37 62 A A T 3 + 0 0 15 1,-0.3 122,-2.6 121,-0.1 123,-0.4 0.691 68.5 46.1 -70.1 -16.3 43.4 57.6 22.8 38 63 A D T 3 S+ 0 0 138 120,-0.1 -1,-0.3 119,-0.1 2,-0.2 0.272 91.8 102.9-106.2 7.8 40.8 58.7 25.3 39 64 A E S < S- 0 0 66 -3,-1.8 2,-0.3 -4,-0.1 120,-0.1 -0.645 75.6-105.8 -92.5 153.6 40.1 62.1 23.8 40 65 A R + 0 0 113 -2,-0.2 117,-0.2 117,-0.2 110,-0.1 -0.597 38.5 170.3 -87.8 134.6 37.0 62.9 21.6 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.4 -2,-0.3 2,-0.1 -0.985 41.1 -97.9-136.9 146.2 37.0 63.3 17.9 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.2 0, 0.0 196,-0.1 -0.416 24.7-150.2 -59.4 134.9 34.3 63.6 15.3 43 68 A M > + 0 0 3 111,-1.9 3,-1.7 101,-0.2 112,-0.1 0.870 29.5 171.1 -71.0 -38.1 33.6 60.2 13.6 44 69 A M G > S- 0 0 1 100,-0.5 3,-2.2 110,-0.5 4,-0.2 -0.281 72.3 -15.0 51.9-144.4 32.5 61.8 10.3 45 70 A S G > S+ 0 0 10 1,-0.3 3,-1.8 167,-0.2 4,-0.3 0.641 124.2 81.2 -67.1 -11.2 32.1 59.1 7.6 46 71 A T G X> S+ 0 0 0 -3,-1.7 3,-1.3 1,-0.3 4,-0.7 0.783 79.2 71.3 -60.6 -22.5 34.1 56.6 9.7 47 72 A F H <> S+ 0 0 0 -3,-2.2 4,-2.7 1,-0.2 -1,-0.3 0.753 79.3 76.6 -62.5 -22.9 30.7 56.1 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.779 88.4 56.4 -65.5 -24.6 29.4 54.3 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.3 -1,-0.2 0.939 110.6 43.8 -68.2 -45.5 31.4 51.1 9.4 50 75 A V H X S+ 0 0 1 -4,-0.7 4,-2.1 2,-0.2 -2,-0.2 0.927 111.6 55.3 -63.8 -43.5 29.7 51.0 12.8 51 76 A L H X S+ 0 0 0 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.923 108.8 45.7 -52.3 -51.9 26.4 51.7 11.2 52 77 A a H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 -1,-0.2 0.782 106.6 60.2 -71.8 -21.8 26.7 48.8 8.8 53 78 A G H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -1,-0.2 0.931 107.1 46.5 -63.1 -41.3 27.8 46.6 11.8 54 79 A A H X S+ 0 0 4 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.899 110.9 52.1 -66.8 -41.4 24.4 47.4 13.4 55 80 A V H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.942 109.7 49.2 -58.7 -47.0 22.6 46.7 10.1 56 81 A L H X S+ 0 0 1 -4,-2.5 4,-2.8 1,-0.2 -2,-0.2 0.850 105.2 57.8 -62.4 -35.4 24.4 43.3 9.9 57 82 A A H X S+ 0 0 28 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.905 107.8 47.8 -59.8 -39.0 23.4 42.5 13.5 58 83 A R H <>S+ 0 0 85 -4,-1.8 5,-2.6 2,-0.2 6,-0.9 0.889 110.7 51.2 -68.0 -39.9 19.8 43.0 12.4 59 84 A V H ><5S+ 0 0 35 -4,-2.1 3,-1.5 4,-0.2 -2,-0.2 0.930 108.1 51.9 -60.6 -45.4 20.4 40.7 9.4 60 85 A D H 3<5S+ 0 0 61 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.838 109.4 51.0 -60.5 -34.5 21.9 38.0 11.6 61 86 A A T 3<5S- 0 0 66 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.522 116.1-116.2 -79.9 -6.4 18.8 38.2 13.8 62 87 A G T < 5S+ 0 0 63 -3,-1.5 -3,-0.2 -4,-0.4 -2,-0.1 0.641 89.5 111.4 76.0 16.3 16.5 37.9 10.8 63 88 A D S - 0 0 116 -2,-0.3 3,-1.3 1,-0.1 29,-0.4 -1.000 18.2-141.0-131.0 138.4 17.8 41.3 4.8 66 91 A L T 3 S+ 0 0 19 -2,-0.4 29,-2.9 1,-0.2 30,-0.5 0.829 107.5 55.1 -60.8 -28.0 20.7 42.6 2.7 67 92 A E T 3 S+ 0 0 135 27,-0.2 -1,-0.2 26,-0.2 2,-0.2 0.529 79.8 114.9 -83.4 -8.3 18.4 41.9 -0.3 68 93 A R < - 0 0 96 -3,-1.3 26,-2.0 25,-0.1 2,-0.4 -0.463 63.6-132.1 -68.2 133.6 15.5 44.1 1.0 69 94 A K E -F 93 0C 92 24,-0.2 2,-0.4 -2,-0.2 24,-0.3 -0.693 15.9-161.7 -89.1 135.8 14.8 47.1 -1.3 70 95 A I E -F 92 0C 21 22,-2.7 22,-2.1 -2,-0.4 2,-0.3 -0.965 7.2-158.2-113.9 132.8 14.3 50.6 0.2 71 96 A H + 0 0 120 -2,-0.4 2,-0.3 20,-0.2 17,-0.1 -0.859 18.0 164.9-113.7 149.1 12.6 53.2 -1.9 72 97 A Y - 0 0 14 -2,-0.3 2,-0.3 16,-0.3 19,-0.1 -0.887 27.5-112.3-155.4 174.5 13.0 56.9 -1.4 73 98 A R >> - 0 0 155 -2,-0.3 3,-2.0 1,-0.1 4,-0.5 -0.801 28.9-110.9-122.6 157.7 12.4 60.3 -3.0 74 99 A Q G >4 S+ 0 0 136 -2,-0.3 3,-1.5 1,-0.3 -1,-0.1 0.851 116.3 62.6 -55.4 -36.2 14.6 63.0 -4.3 75 100 A Q G 34 S+ 0 0 133 1,-0.3 -1,-0.3 -3,-0.0 0, 0.0 0.641 96.7 60.9 -66.4 -14.4 13.5 65.3 -1.5 76 101 A D G <4 S+ 0 0 78 -3,-2.0 -1,-0.3 2,-0.1 -2,-0.2 0.672 83.0 105.2 -82.1 -19.8 15.1 62.8 0.9 77 102 A L << - 0 0 41 -3,-1.5 2,-0.2 -4,-0.5 4,-0.1 -0.354 51.3-164.1 -70.5 141.1 18.6 63.2 -0.5 78 103 A V - 0 0 45 1,-0.1 30,-0.3 2,-0.1 29,-0.1 -0.628 44.7 -52.4-109.6 175.9 21.3 65.1 1.4 79 104 A D S S+ 0 0 122 -2,-0.2 28,-0.1 1,-0.1 -1,-0.1 -0.293 116.4 20.6 -54.9 125.6 24.6 66.5 0.2 80 105 A Y + 0 0 119 27,-0.1 27,-2.9 26,-0.1 28,-0.5 0.971 62.9 152.7 77.2 87.4 26.8 64.0 -1.6 81 106 A S > + 0 0 4 25,-0.2 4,-2.3 26,-0.2 5,-0.3 -0.470 3.8 160.8-137.9 57.1 24.8 61.0 -2.8 82 107 A P T 4 S+ 0 0 24 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.794 81.7 25.3 -61.9 -32.0 26.8 59.7 -5.8 83 108 A V T >4 S+ 0 0 35 2,-0.1 3,-1.5 -3,-0.1 4,-0.2 0.865 121.4 51.0 -93.6 -49.8 25.1 56.2 -5.8 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.6 2,-0.2 7,-0.1 0.818 101.9 61.4 -64.8 -30.5 21.7 56.8 -4.2 85 110 A E G >< S+ 0 0 111 -4,-2.3 3,-0.6 1,-0.3 -1,-0.3 0.771 99.1 59.5 -66.7 -21.4 20.8 59.8 -6.5 86 111 A K G < S+ 0 0 160 -3,-1.5 -1,-0.3 -5,-0.3 -2,-0.2 0.491 101.6 54.7 -81.7 -4.7 21.0 57.3 -9.4 87 112 A H G <> + 0 0 44 -3,-1.6 4,-2.2 -4,-0.2 -15,-0.3 -0.087 59.8 121.0-125.3 35.0 18.3 55.0 -8.0 88 113 A L T <4 S+ 0 0 55 -3,-0.6 -16,-0.3 1,-0.2 -1,-0.1 0.881 83.5 44.2 -63.4 -36.5 15.3 57.3 -7.4 89 114 A A T 4 S+ 0 0 103 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.901 127.5 23.8 -74.7 -43.6 13.2 55.1 -9.8 90 115 A D T 4 S- 0 0 76 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.563 94.1-138.7-107.4 -9.4 14.2 51.7 -8.6 91 116 A G < - 0 0 1 -4,-2.2 2,-0.3 -7,-0.1 -20,-0.2 -0.168 20.3 -97.3 74.3-178.2 15.4 52.0 -5.0 92 117 A M E -F 70 0C 0 -22,-2.1 -22,-2.7 -4,-0.1 2,-0.1 -0.996 26.2-114.9-139.9 145.6 18.5 50.2 -3.5 93 118 A T E > -F 69 0C 22 -2,-0.3 4,-2.4 -24,-0.3 -24,-0.2 -0.401 32.5-110.9 -72.3 158.4 18.9 47.1 -1.4 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.3 -29,-0.4 5,-0.2 0.916 120.2 51.5 -55.8 -42.7 20.1 47.3 2.1 95 120 A G H > S+ 0 0 13 -29,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.907 109.7 48.2 -63.6 -43.1 23.4 45.6 1.1 96 121 A E H > S+ 0 0 80 -30,-0.5 4,-2.6 2,-0.2 -1,-0.2 0.848 108.6 55.5 -64.5 -34.5 23.9 48.1 -1.8 97 122 A L H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.926 109.3 45.9 -64.0 -42.2 23.2 51.0 0.6 98 123 A a H X S+ 0 0 0 -4,-2.3 4,-2.8 2,-0.2 5,-0.4 0.914 112.3 51.8 -67.2 -39.0 26.0 49.7 2.9 99 124 A A H X S+ 0 0 27 -4,-2.4 4,-2.7 -5,-0.2 5,-0.5 0.930 112.9 44.8 -61.2 -42.6 28.2 49.3 -0.0 100 125 A A H X S+ 0 0 2 -4,-2.6 6,-2.1 3,-0.2 4,-1.6 0.917 114.5 48.8 -67.8 -42.8 27.5 52.9 -1.2 101 126 A A H X S+ 0 0 0 -4,-2.8 4,-0.6 4,-0.3 -2,-0.2 0.949 123.0 31.0 -60.9 -48.5 27.9 54.3 2.4 102 127 A I H < S+ 0 0 0 -4,-2.8 108,-0.2 -5,-0.2 -2,-0.2 0.918 127.5 36.8 -81.2 -45.1 31.2 52.5 3.0 103 128 A T H < S+ 0 0 18 -4,-2.7 87,-2.7 -5,-0.4 88,-0.6 0.735 134.8 20.8 -85.7 -21.1 32.8 52.3 -0.4 104 129 A M H < S- 0 0 53 -4,-1.6 -3,-0.2 -5,-0.5 -1,-0.2 0.389 96.7-122.6-123.7 -2.0 31.6 55.7 -1.8 105 130 A S < - 0 0 19 -4,-0.6 2,-0.3 -5,-0.4 -4,-0.3 0.810 41.9-176.8 61.5 32.6 30.9 57.6 1.4 106 131 A D > - 0 0 0 -6,-2.1 4,-1.5 1,-0.1 -25,-0.2 -0.451 14.2-161.8 -67.0 120.2 27.3 58.1 0.1 107 132 A N H > S+ 0 0 14 -27,-2.9 4,-2.0 -2,-0.3 34,-0.2 0.871 85.9 49.1 -77.5 -37.4 25.5 60.3 2.7 108 133 A S H > S+ 0 0 4 -28,-0.5 4,-2.6 -30,-0.3 5,-0.2 0.907 109.1 54.8 -69.5 -38.2 21.9 59.6 1.8 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.937 108.2 49.4 -55.9 -45.5 22.6 55.9 1.8 110 135 A A H X S+ 0 0 0 -4,-1.5 4,-2.8 1,-0.2 -1,-0.2 0.894 110.2 50.3 -61.7 -41.4 23.9 56.3 5.3 111 136 A N H X S+ 0 0 22 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.903 109.3 50.7 -64.4 -40.5 20.8 58.2 6.4 112 137 A L H X S+ 0 0 32 -4,-2.6 4,-1.1 1,-0.2 -2,-0.2 0.930 114.9 44.0 -61.2 -44.4 18.5 55.5 4.9 113 138 A L H X S+ 0 0 0 -4,-2.3 4,-0.8 -5,-0.2 3,-0.3 0.886 107.8 58.8 -64.2 -41.6 20.4 52.9 6.8 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.4 1,-0.2 3,-0.8 0.879 101.9 54.9 -59.4 -39.1 20.5 54.9 10.0 115 140 A A H ><5S+ 0 0 58 -4,-1.8 3,-1.7 1,-0.2 -1,-0.2 0.884 100.2 60.3 -60.7 -38.2 16.7 55.0 10.1 116 141 A T H 3<5S+ 0 0 28 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.745 106.1 47.4 -62.8 -25.0 16.5 51.2 9.9 117 142 A V T <<5S- 0 0 20 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.222 131.6 -88.4-100.5 12.5 18.5 51.0 13.2 118 143 A G T <>5 - 0 0 54 -3,-1.7 4,-1.6 4,-0.2 3,-0.3 0.722 67.0 -89.3 89.5 24.6 16.4 53.6 15.0 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.883 142.4 51.8 -52.4 -41.3 21.3 58.2 16.0 121 146 A A H > S+ 0 0 76 -3,-0.3 4,-2.4 1,-0.2 -2,-0.2 0.902 109.5 49.7 -63.9 -40.3 19.7 57.1 19.3 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.883 111.1 48.2 -64.5 -40.3 19.3 53.6 18.0 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.921 111.2 50.6 -69.2 -39.7 22.9 53.4 16.8 124 149 A T H X S+ 0 0 23 -4,-2.4 4,-2.6 13,-0.3 -2,-0.2 0.916 108.8 52.4 -61.0 -42.6 24.1 54.7 20.1 125 150 A A H X S+ 0 0 37 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.909 107.6 52.0 -59.4 -40.3 22.0 52.1 21.9 126 151 A F H X S+ 0 0 32 -4,-2.1 4,-1.4 2,-0.2 -1,-0.2 0.916 108.7 51.0 -60.6 -43.5 23.6 49.4 19.8 127 152 A L H ><>S+ 0 0 1 -4,-2.2 5,-2.7 2,-0.2 3,-0.6 0.940 110.3 47.9 -60.2 -46.6 27.0 50.8 20.8 128 153 A R H ><5S+ 0 0 76 -4,-2.6 3,-1.5 1,-0.2 -2,-0.2 0.911 108.6 56.8 -59.9 -39.1 26.1 50.7 24.5 129 154 A Q H 3<5S+ 0 0 131 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.759 106.4 47.4 -65.2 -28.5 24.8 47.1 24.0 130 155 A I T <<5S- 0 0 9 -4,-1.4 -1,-0.3 -3,-0.6 -2,-0.2 0.345 127.7 -99.8 -93.6 6.9 28.2 45.9 22.6 131 156 A G T < 5S+ 0 0 41 -3,-1.5 2,-0.8 -4,-0.3 -3,-0.2 0.686 80.0 134.8 85.5 19.6 29.9 47.6 25.5 132 157 A D < + 0 0 5 -5,-2.7 -1,-0.3 -6,-0.2 -2,-0.2 -0.911 22.8 172.6 -94.1 109.0 31.1 50.8 23.9 133 158 A N + 0 0 118 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.238 69.9 48.7-101.4 14.4 30.1 53.4 26.6 134 159 A V S S+ 0 0 66 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.756 82.8 85.6-119.8 -52.4 31.9 56.3 24.9 135 160 A T + 0 0 1 -8,-0.1 2,-0.3 22,-0.1 21,-0.2 -0.310 55.6 179.0 -62.9 140.0 31.1 56.5 21.1 136 161 A R - 0 0 77 19,-2.6 2,-0.4 16,-0.1 19,-0.4 -0.994 23.5-159.9-147.2 136.8 27.9 58.4 20.4 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.3 -14,-0.1 -0.980 21.9 157.8-113.2 133.7 25.9 59.5 17.3 138 163 A D + 0 0 42 -2,-0.4 2,-0.2 1,-0.1 -17,-0.2 0.567 57.3 48.0-124.6 -25.7 23.5 62.4 17.8 139 164 A S - 0 0 15 -19,-0.1 2,-0.1 -20,-0.1 -1,-0.1 -0.744 69.1-124.8-123.9 164.7 22.9 63.8 14.3 140 165 A W > - 0 0 99 -2,-0.2 4,-2.1 1,-0.1 2,-0.3 -0.410 58.1 -38.4 -94.0 174.7 22.2 62.6 10.8 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -62,-0.0 -0.656 123.5 10.9 -69.5 136.9 24.2 63.3 7.6 142 167 A T T >4 S+ 0 0 40 -2,-0.3 3,-2.0 -64,-0.1 -1,-0.3 -0.983 119.9 61.1-105.0 6.4 25.5 65.9 7.0 143 168 A E G >4 S+ 0 0 116 1,-0.3 3,-2.1 -3,-0.3 4,-0.2 0.797 91.4 73.3 -60.9 -26.6 25.2 67.6 10.4 144 169 A L G 3< S+ 0 0 3 -4,-2.1 -100,-0.5 1,-0.3 3,-0.3 0.631 91.9 58.5 -65.8 -10.6 27.2 64.9 12.1 145 170 A N G < S+ 0 0 19 -3,-2.0 69,-2.5 -5,-0.2 -1,-0.3 0.340 73.1 102.5 -94.0 4.5 30.3 66.4 10.3 146 171 A E < - 0 0 90 -3,-2.1 -1,-0.2 67,-0.2 -2,-0.1 0.779 61.8-162.0 -66.5 -30.1 30.0 69.9 11.9 147 172 A A - 0 0 13 -3,-0.3 93,-0.2 -4,-0.2 70,-0.1 0.906 9.4-163.3 50.4 54.0 32.8 69.3 14.4 148 173 A L > - 0 0 73 1,-0.1 3,-2.1 5,-0.1 -1,-0.2 -0.469 33.0 -93.7 -65.9 135.8 31.8 72.1 16.7 149 174 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.285 106.6 0.8 -56.9 131.1 34.7 72.9 19.1 150 175 A G T 3 S+ 0 0 57 1,-0.2 2,-0.3 -110,-0.1 -2,-0.1 0.466 93.9 147.5 73.1 3.1 34.4 71.1 22.3 151 176 A D < - 0 0 43 -3,-2.1 -1,-0.2 1,-0.1 -4,-0.0 -0.529 37.2-164.1 -78.3 130.9 31.2 69.3 21.2 152 177 A A > + 0 0 23 -2,-0.3 3,-1.0 -3,-0.1 -1,-0.1 0.651 59.2 106.7 -83.3 -17.6 30.6 65.8 22.6 153 178 A R T 3 S+ 0 0 112 1,-0.2 -16,-0.1 -15,-0.1 -5,-0.1 -0.324 85.7 8.1 -64.0 142.9 28.0 65.0 20.0 154 179 A D T 3 S+ 0 0 12 1,-0.2 -111,-1.9 -112,-0.1 -110,-0.5 0.782 102.1 131.7 62.8 31.4 28.8 62.7 17.1 155 180 A T E < +E 42 0B 4 -3,-1.0 -19,-2.6 -19,-0.4 2,-0.3 -0.760 34.3 179.4-114.8 161.0 32.2 61.7 18.6 156 181 A T E -E 41 0B 1 -115,-2.4 -115,-2.5 -2,-0.3 3,-0.1 -0.778 26.0-123.4-133.3-178.5 34.3 58.6 19.4 157 182 A T > - 0 0 5 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.936 27.1-114.8-121.5 156.7 37.7 58.2 20.9 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.929 117.6 49.4 -54.8 -42.4 40.5 56.3 19.2 159 184 A A H > S+ 0 0 24 -122,-2.6 4,-2.2 2,-0.2 5,-0.2 0.903 113.6 43.6 -63.1 -43.5 40.4 53.7 21.9 160 185 A S H > S+ 0 0 18 -123,-0.4 4,-2.8 2,-0.2 5,-0.2 0.912 114.2 49.9 -70.0 -42.4 36.7 53.1 21.8 161 186 A M H X S+ 0 0 1 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.928 112.0 47.9 -63.3 -43.1 36.5 53.1 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -2,-0.2 0.946 113.5 47.1 -63.1 -46.9 39.4 50.6 17.8 163 188 A A H X S+ 0 0 33 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.913 113.7 48.9 -59.2 -43.1 37.8 48.3 20.4 164 189 A T H X S+ 0 0 1 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.906 110.0 50.1 -64.3 -42.9 34.4 48.6 18.6 165 190 A L H X S+ 0 0 0 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.931 111.0 50.1 -62.1 -42.0 35.8 47.8 15.2 166 191 A R H X>S+ 0 0 69 -4,-2.4 4,-2.4 -5,-0.2 5,-0.7 0.923 109.8 51.0 -61.5 -43.8 37.5 44.8 16.7 167 192 A K H X5S+ 0 0 53 -4,-2.4 4,-1.4 1,-0.2 6,-0.6 0.929 113.8 44.3 -58.0 -45.9 34.3 43.6 18.3 168 193 A L H <5S+ 0 0 2 -4,-2.6 6,-0.2 1,-0.2 -1,-0.2 0.881 119.9 40.0 -67.4 -37.1 32.4 43.9 15.0 169 194 A L H <5S+ 0 0 12 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.760 134.1 7.2 -86.7 -25.7 35.1 42.3 12.9 170 195 A T H <5S+ 0 0 50 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.539 98.6 86.9-137.0 -10.4 36.3 39.4 15.1 171 196 A S S < - 0 0 48 -2,-0.3 4,-2.7 -119,-0.2 5,-0.3 -0.116 37.2-101.1 -60.4 164.8 28.0 35.9 12.2 176 201 A A H > S+ 0 0 51 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.936 124.7 48.0 -55.0 -47.7 30.9 34.6 10.2 177 202 A R H > S+ 0 0 177 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.878 112.1 49.4 -63.8 -40.1 29.3 35.9 6.9 178 203 A S H > S+ 0 0 5 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.914 109.7 50.0 -66.5 -43.3 28.5 39.3 8.5 179 204 A Q H X S+ 0 0 31 -4,-2.7 4,-1.9 1,-0.2 -2,-0.2 0.920 113.1 48.1 -57.0 -44.5 32.1 39.8 9.8 180 205 A R H X S+ 0 0 181 -4,-2.3 4,-2.2 -5,-0.3 -2,-0.2 0.893 111.0 50.5 -66.4 -38.9 33.4 38.9 6.4 181 206 A Q H X S+ 0 0 50 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.911 107.8 52.1 -63.8 -43.7 31.0 41.3 4.7 182 207 A L H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.930 112.5 45.4 -63.1 -44.2 31.9 44.2 6.9 183 208 A L H X S+ 0 0 45 -4,-1.9 4,-2.6 -5,-0.2 -1,-0.2 0.922 110.4 54.2 -63.8 -41.5 35.6 43.8 6.2 184 209 A Q H X S+ 0 0 90 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.895 103.8 55.3 -63.5 -38.1 35.0 43.3 2.4 185 210 A W H < S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.926 111.2 45.3 -56.9 -43.4 33.1 46.6 2.3 186 211 A M H >< S+ 0 0 0 -4,-1.6 22,-1.8 1,-0.2 3,-1.4 0.886 109.7 54.1 -66.5 -40.2 36.2 48.3 3.8 187 212 A V H 3< S+ 0 0 36 -4,-2.6 -2,-0.2 20,-0.3 -1,-0.2 0.892 107.8 53.9 -56.6 -37.2 38.5 46.4 1.4 188 213 A D T 3< S+ 0 0 78 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.319 73.8 143.4 -84.8 8.8 36.4 47.8 -1.4 189 214 A D < - 0 0 3 -3,-1.4 -86,-0.2 19,-0.2 -85,-0.1 -0.268 26.9-174.9 -53.0 126.1 36.7 51.5 -0.4 190 215 A R S S+ 0 0 187 -87,-2.7 -1,-0.2 3,-0.2 -86,-0.2 0.585 72.8 65.2 -97.4 -13.2 36.8 53.6 -3.6 191 216 A V S S- 0 0 73 -88,-0.6 4,-0.1 3,-0.1 -1,-0.1 0.955 128.2 -8.4 -76.6 -50.9 37.4 56.9 -2.0 192 217 A A S > S+ 0 0 12 16,-0.1 4,-2.8 2,-0.1 5,-0.2 0.636 112.8 85.0-120.8 -23.9 40.9 56.4 -0.4 193 218 A G H > S+ 0 0 0 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.904 93.3 45.5 -51.2 -54.2 41.7 52.7 -0.8 194 219 A P H > S+ 0 0 75 0, 0.0 4,-2.0 0, 0.0 -1,-0.2 0.916 114.9 48.0 -58.2 -44.5 43.2 52.8 -4.3 195 220 A L H > S+ 0 0 117 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.944 113.0 48.5 -60.5 -48.2 45.3 55.9 -3.5 196 221 A I H >X S+ 0 0 35 -4,-2.8 3,-1.5 1,-0.2 4,-1.2 0.949 110.9 50.6 -57.6 -48.5 46.6 54.3 -0.3 197 222 A R H >< S+ 0 0 104 -4,-3.0 3,-0.5 1,-0.3 -1,-0.2 0.880 103.0 60.8 -55.5 -39.4 47.4 51.1 -2.1 198 223 A S H 3< S+ 0 0 87 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.674 114.5 34.0 -65.4 -19.5 49.3 53.0 -4.8 199 224 A V H << S+ 0 0 110 -3,-1.5 -1,-0.2 -4,-0.7 -2,-0.2 0.461 94.7 100.4-115.9 -6.2 51.7 54.4 -2.1 200 225 A L S << S- 0 0 29 -4,-1.2 3,-0.1 -3,-0.5 4,-0.1 -0.612 81.7-102.9 -77.6 142.6 52.0 51.5 0.3 201 226 A P > - 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