==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 05-JUN-12 4FH4 . COMPND 2 MOLECULE: BETA-LACTAMASE SHV-1; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE; . AUTHOR E.A.RODKEY,F.VAN DEN AKKER . 265 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11408.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 187 70.6 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 . 8 3.0 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 . 93 35.1 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 72 0, 0.0 6,-0.0 0, 0.0 254,-0.0 0.000 360.0 360.0 360.0 150.2 37.0 30.5 10.0 2 27 A P - 0 0 46 0, 0.0 259,-0.1 0, 0.0 260,-0.1 -0.124 360.0 -78.6 -52.8 160.6 36.7 31.3 13.8 3 28 A Q > - 0 0 105 1,-0.1 4,-2.6 258,-0.1 3,-0.3 -0.309 54.2-101.1 -56.6 151.8 35.2 28.6 16.1 4 29 A P H > S+ 0 0 4 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.891 122.1 49.1 -49.9 -47.4 31.4 28.6 15.7 5 30 A L H > S+ 0 0 64 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.898 112.6 48.3 -62.4 -37.9 30.8 30.7 19.0 6 31 A E H > S+ 0 0 88 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.866 110.9 50.2 -71.5 -35.5 33.3 33.3 17.9 7 32 A Q H X S+ 0 0 22 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.899 108.5 53.2 -66.5 -40.4 31.8 33.5 14.5 8 33 A I H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.2 -2,-0.2 0.929 110.2 48.0 -58.5 -45.2 28.4 34.0 16.0 9 34 A K H X S+ 0 0 80 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.918 109.7 51.7 -61.0 -46.5 29.7 36.9 18.1 10 35 A L H X S+ 0 0 77 -4,-2.2 4,-3.0 1,-0.2 5,-0.2 0.899 106.5 55.1 -58.0 -39.1 31.4 38.4 15.1 11 36 A S H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 6,-0.4 0.910 108.2 47.8 -61.7 -43.1 28.1 38.3 13.3 12 37 A E H X>S+ 0 0 30 -4,-2.0 4,-2.1 2,-0.2 5,-0.5 0.913 112.5 50.0 -59.5 -43.4 26.4 40.2 16.2 13 38 A S H <5S+ 0 0 90 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.957 116.4 41.3 -57.4 -50.5 29.2 42.8 16.1 14 39 A Q H <5S+ 0 0 127 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.862 122.6 37.7 -71.3 -39.0 28.9 43.2 12.4 15 40 A L H <5S- 0 0 7 -4,-2.8 228,-0.4 -5,-0.2 -1,-0.2 0.657 91.6-138.5 -81.1 -24.9 25.1 43.2 12.2 16 41 A S T <5S+ 0 0 98 -4,-2.1 2,-0.2 1,-0.3 -3,-0.2 0.650 71.6 108.0 68.2 14.0 24.5 45.2 15.4 17 42 A G S -A 232 0A 34 5,-2.7 4,-2.4 -2,-0.4 207,-0.3 -0.519 27.0-148.3 -65.3 126.8 22.5 16.1 17.2 26 51 A L T 4 S+ 0 0 22 205,-2.6 -1,-0.2 -2,-0.3 206,-0.1 0.928 91.9 45.3 -65.1 -44.0 19.4 14.9 15.4 27 52 A A T 4 S+ 0 0 75 204,-0.5 -1,-0.2 1,-0.2 205,-0.1 0.897 130.1 19.4 -69.7 -40.3 19.5 11.3 16.6 28 53 A S T 4 S- 0 0 70 2,-0.1 -2,-0.2 0, 0.0 -1,-0.2 0.692 91.4-124.0-107.6 -21.1 20.2 12.0 20.3 29 54 A G < + 0 0 19 -4,-2.4 -3,-0.1 1,-0.3 2,-0.1 0.451 50.0 161.2 85.2 0.1 19.2 15.6 21.0 30 55 A R - 0 0 122 -6,-0.1 -5,-2.7 1,-0.1 2,-0.5 -0.358 38.0-132.4 -51.9 128.7 22.8 16.5 22.4 31 56 A T E +B 24 0A 75 -7,-0.2 -7,-0.2 1,-0.2 3,-0.1 -0.761 31.4 171.7 -88.7 125.0 23.2 20.3 22.3 32 57 A L E + 0 0 30 -9,-3.3 2,-0.4 -2,-0.5 -8,-0.2 0.860 65.8 16.2 -97.9 -57.7 26.5 21.2 20.7 33 58 A T E +B 23 0A 14 -10,-0.9 -10,-2.3 -29,-0.1 -1,-0.4 -0.987 66.1 178.9-115.7 140.3 26.5 25.0 20.3 34 59 A A E +B 22 0A 51 -2,-0.4 2,-0.3 -12,-0.2 -12,-0.2 -0.986 6.8 166.5-141.4 129.2 24.1 27.3 22.1 35 60 A W E S-B 21 0A 54 -14,-2.4 -14,-2.8 -2,-0.4 4,-0.1 -0.958 79.8 -16.1-147.1 121.9 23.9 31.1 21.9 36 61 A R S > S+ 0 0 70 -2,-0.3 3,-1.7 -16,-0.2 123,-0.1 0.861 85.2 160.5 51.2 38.5 21.0 33.1 23.2 37 62 A A T 3 + 0 0 15 1,-0.3 122,-2.6 121,-0.1 123,-0.5 0.714 67.8 42.6 -68.2 -23.4 19.2 29.7 23.1 38 63 A D T 3 S+ 0 0 138 120,-0.2 -1,-0.3 119,-0.1 2,-0.3 0.223 93.1 103.7-106.4 9.8 16.5 30.8 25.5 39 64 A E S < S- 0 0 59 -3,-1.7 2,-0.3 -4,-0.1 120,-0.1 -0.660 74.9-108.0 -91.0 152.8 15.9 34.2 24.0 40 65 A R + 0 0 133 -2,-0.3 117,-0.2 117,-0.2 -2,-0.1 -0.575 37.1 172.6 -87.1 140.1 12.9 34.9 21.8 41 66 A F E -E 156 0B 0 115,-2.5 115,-2.4 -2,-0.3 2,-0.1 -0.996 40.2 -98.9-138.9 142.7 13.0 35.4 18.0 42 67 A P E -E 155 0B 5 0, 0.0 113,-0.3 0, 0.0 196,-0.1 -0.410 25.7-149.4 -57.2 134.6 10.3 35.8 15.4 43 68 A M > + 0 0 4 111,-2.4 3,-1.8 101,-0.1 112,-0.1 0.823 27.0 175.7 -72.1 -36.9 9.7 32.5 13.6 44 69 A M G > S- 0 0 0 110,-0.5 3,-2.1 100,-0.4 4,-0.2 -0.236 71.2 -18.0 55.0-147.5 8.6 34.0 10.3 45 70 A S G > S+ 0 0 10 1,-0.3 3,-1.9 167,-0.2 -1,-0.3 0.627 122.7 84.8 -67.8 -8.7 8.1 31.3 7.7 46 71 A T G X> S+ 0 0 0 -3,-1.8 3,-1.4 1,-0.3 4,-0.6 0.775 75.7 73.2 -61.3 -20.3 10.1 28.8 9.7 47 72 A F H <> S+ 0 0 1 -3,-2.1 4,-2.5 1,-0.3 3,-0.3 0.728 76.6 79.2 -62.4 -20.6 6.8 28.2 11.6 48 73 A K H <> S+ 0 0 0 -3,-1.9 4,-2.1 1,-0.2 -1,-0.3 0.761 85.1 58.5 -66.3 -23.2 5.5 26.3 8.5 49 74 A V H <> S+ 0 0 0 -3,-1.4 4,-1.9 -4,-0.2 -1,-0.2 0.936 109.7 43.8 -66.8 -43.4 7.5 23.2 9.5 50 75 A V H X S+ 0 0 2 -4,-0.6 4,-2.2 -3,-0.3 -2,-0.2 0.916 110.6 56.3 -63.9 -44.7 5.6 23.1 12.8 51 76 A L H X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.930 109.1 45.0 -49.2 -52.4 2.3 23.8 11.0 52 77 A a H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.825 106.8 59.8 -73.4 -22.8 2.7 20.8 8.7 53 78 A G H X S+ 0 0 0 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.920 106.9 47.5 -60.8 -42.5 3.8 18.7 11.7 54 79 A A H X S+ 0 0 4 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.891 111.3 50.8 -66.1 -39.7 0.3 19.5 13.2 55 80 A V H X S+ 0 0 0 -4,-1.9 4,-2.1 1,-0.2 -2,-0.2 0.940 110.1 49.5 -59.7 -47.9 -1.3 18.7 9.8 56 81 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 1,-0.2 -2,-0.2 0.848 105.5 57.2 -64.8 -34.0 0.5 15.3 9.7 57 82 A A H X S+ 0 0 28 -4,-2.0 4,-1.6 1,-0.2 -1,-0.2 0.894 107.6 48.4 -62.9 -40.2 -0.6 14.6 13.3 58 83 A R H <>S+ 0 0 70 -4,-1.7 5,-2.5 2,-0.2 6,-0.8 0.907 110.4 51.6 -62.2 -41.1 -4.2 15.0 12.2 59 84 A V H ><5S+ 0 0 36 -4,-2.1 3,-1.7 4,-0.3 -2,-0.2 0.948 108.3 50.9 -60.0 -47.5 -3.5 12.7 9.2 60 85 A D H 3<5S+ 0 0 61 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.849 110.2 50.4 -59.8 -34.7 -2.0 10.0 11.4 61 86 A A T 3<5S- 0 0 69 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.448 118.0-111.6 -81.8 -5.7 -5.1 10.2 13.7 62 87 A G T < 5S+ 0 0 63 -3,-1.7 -3,-0.2 -4,-0.4 -2,-0.1 0.603 91.0 111.2 85.0 12.9 -7.5 9.8 10.7 63 88 A D S - 0 0 114 -2,-0.3 3,-1.3 1,-0.1 29,-0.4 -0.998 16.5-141.9-133.1 135.7 -6.0 13.3 4.5 66 91 A L T 3 S+ 0 0 26 -2,-0.4 29,-2.7 1,-0.3 30,-0.5 0.787 106.2 57.7 -64.5 -21.5 -3.1 14.7 2.5 67 92 A E T 3 S+ 0 0 139 27,-0.2 -1,-0.3 26,-0.2 2,-0.0 0.661 76.9 117.9 -73.4 -23.2 -5.2 13.9 -0.5 68 93 A R < - 0 0 92 -3,-1.3 26,-2.0 25,-0.1 2,-0.5 -0.288 62.1-135.5 -61.2 128.0 -8.1 16.0 0.6 69 94 A K E -F 93 0C 98 24,-0.2 2,-0.5 25,-0.1 24,-0.3 -0.707 15.3-158.1 -88.7 127.3 -8.7 18.8 -2.0 70 95 A I E -F 92 0C 22 22,-3.1 22,-2.0 -2,-0.5 2,-0.4 -0.916 1.8-155.1-106.2 125.4 -9.4 22.3 -0.6 71 96 A H + 0 0 125 -2,-0.5 2,-0.3 20,-0.2 17,-0.1 -0.771 20.8 173.9 -92.5 136.1 -11.2 24.8 -2.7 72 97 A Y - 0 0 9 -2,-0.4 2,-0.3 15,-0.3 19,-0.1 -0.914 22.8-119.7-138.7 174.1 -10.5 28.4 -1.9 73 98 A R > - 0 0 152 -2,-0.3 3,-1.7 1,-0.1 4,-0.5 -0.770 22.8-117.5-119.5 159.1 -11.3 31.8 -3.2 74 99 A Q G > S+ 0 0 133 -2,-0.3 3,-1.7 1,-0.3 -1,-0.1 0.869 113.4 61.0 -61.6 -36.3 -9.2 34.7 -4.5 75 100 A Q G 3 S+ 0 0 154 1,-0.3 -1,-0.3 -3,-0.0 -3,-0.0 0.648 98.0 62.5 -67.3 -14.8 -10.4 37.0 -1.7 76 101 A D G < S+ 0 0 86 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.661 82.8 104.0 -73.2 -25.2 -8.7 34.5 0.7 77 102 A L < - 0 0 43 -3,-1.7 2,-0.2 -4,-0.5 4,-0.1 -0.354 51.3-165.9 -72.6 146.7 -5.3 35.0 -0.7 78 103 A V - 0 0 46 1,-0.1 30,-0.3 2,-0.1 29,-0.1 -0.644 44.2 -52.4-114.8 176.6 -2.6 37.1 1.0 79 104 A D S S+ 0 0 120 -2,-0.2 28,-0.1 1,-0.1 -1,-0.1 -0.298 114.8 22.2 -56.6 126.0 0.7 38.5 -0.2 80 105 A Y + 0 0 130 27,-0.1 27,-2.8 26,-0.1 28,-0.4 0.978 63.9 151.9 81.9 86.5 3.1 36.0 -1.8 81 106 A S > + 0 0 6 25,-0.2 4,-2.6 26,-0.2 5,-0.3 -0.481 3.2 160.2-139.5 56.5 1.1 33.0 -3.1 82 107 A P T 4 S+ 0 0 34 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.779 81.2 27.8 -61.7 -32.8 3.1 31.7 -6.1 83 108 A V T >4 S+ 0 0 35 2,-0.1 3,-1.4 -3,-0.1 4,-0.2 0.868 121.0 49.6 -91.3 -49.4 1.5 28.2 -6.1 84 109 A S G >4 S+ 0 0 0 1,-0.3 3,-1.9 2,-0.2 7,-0.1 0.849 101.1 63.7 -65.6 -29.8 -1.9 28.9 -4.6 85 110 A E G >< S+ 0 0 112 -4,-2.6 3,-0.6 1,-0.3 -1,-0.3 0.787 99.3 57.7 -65.4 -19.9 -2.7 31.8 -6.9 86 111 A K G < S+ 0 0 153 -3,-1.4 -1,-0.3 -5,-0.3 -2,-0.2 0.509 101.8 54.4 -83.9 -4.1 -2.5 29.3 -9.8 87 112 A H G <> + 0 0 49 -3,-1.9 4,-2.4 -4,-0.2 -15,-0.3 -0.091 59.4 121.9-126.8 31.1 -5.2 26.9 -8.4 88 113 A L T <4 S+ 0 0 53 -3,-0.6 -16,-0.3 1,-0.2 -1,-0.1 0.863 84.3 41.4 -57.7 -40.4 -8.2 29.1 -7.8 89 114 A A T 4 S+ 0 0 98 -3,-0.2 -1,-0.2 1,-0.1 -2,-0.1 0.913 128.4 25.2 -77.9 -40.5 -10.3 26.9 -10.2 90 115 A D T 4 S- 0 0 84 1,-0.2 -2,-0.2 -4,-0.1 -1,-0.1 0.522 94.7-142.2-109.8 -8.6 -9.2 23.5 -9.2 91 116 A G < - 0 0 1 -4,-2.4 2,-0.3 -19,-0.1 -20,-0.2 -0.095 16.4 -96.4 76.5 179.4 -8.0 23.8 -5.6 92 117 A M E -F 70 0C 1 -22,-2.0 -22,-3.1 -4,-0.1 2,-0.1 -0.990 27.7-113.3-136.4 148.2 -5.0 22.1 -3.9 93 118 A T E > -F 69 0C 33 -2,-0.3 4,-2.5 -24,-0.3 -24,-0.2 -0.396 33.1-110.6 -75.0 160.9 -4.7 19.0 -1.8 94 119 A V H > S+ 0 0 0 -26,-2.0 4,-2.4 -29,-0.4 5,-0.2 0.916 121.9 49.7 -55.8 -43.5 -3.7 19.4 1.8 95 120 A G H > S+ 0 0 11 -29,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.911 108.8 51.4 -63.5 -41.2 -0.3 17.8 1.0 96 121 A E H > S+ 0 0 87 -30,-0.5 4,-2.7 2,-0.2 -1,-0.2 0.871 108.1 53.7 -59.7 -37.8 0.1 20.1 -1.9 97 122 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.932 109.0 47.0 -62.5 -44.6 -0.6 23.0 0.4 98 123 A a H X S+ 0 0 0 -4,-2.4 4,-3.0 1,-0.2 5,-0.4 0.914 112.3 50.7 -62.8 -42.1 2.1 21.8 2.9 99 124 A A H X S+ 0 0 27 -4,-2.5 4,-2.7 1,-0.2 5,-0.5 0.924 112.8 46.1 -61.0 -42.6 4.6 21.4 -0.1 100 125 A A H X S+ 0 0 2 -4,-2.7 6,-2.1 3,-0.2 4,-1.5 0.919 114.7 47.5 -67.4 -40.6 3.8 24.9 -1.3 101 126 A A H X S+ 0 0 0 -4,-2.7 4,-0.9 4,-0.3 -2,-0.2 0.953 123.1 31.7 -63.0 -50.8 4.1 26.4 2.2 102 127 A I H < S+ 0 0 0 -4,-3.0 108,-0.2 -5,-0.2 -2,-0.2 0.934 128.1 35.6 -76.9 -46.2 7.4 24.7 3.1 103 128 A T H < S+ 0 0 15 -4,-2.7 87,-2.6 -5,-0.4 88,-0.6 0.698 134.8 21.3 -86.7 -18.5 9.1 24.4 -0.3 104 129 A M H < S- 0 0 70 -4,-1.5 -3,-0.2 -5,-0.5 -1,-0.2 0.330 95.7-122.7-125.6 -1.0 7.9 27.7 -1.8 105 130 A S < - 0 0 16 -4,-0.9 2,-0.6 -6,-0.2 -4,-0.3 0.839 42.0-179.0 55.8 39.0 7.0 29.8 1.3 106 131 A D > - 0 0 0 -6,-2.1 4,-1.8 1,-0.2 -25,-0.2 -0.541 14.4-162.4 -74.0 117.3 3.5 30.2 -0.1 107 132 A N H > S+ 0 0 14 -27,-2.8 4,-2.1 -2,-0.6 34,-0.2 0.847 85.0 50.5 -74.8 -38.3 1.7 32.4 2.4 108 133 A S H > S+ 0 0 2 -28,-0.4 4,-2.5 -30,-0.3 5,-0.2 0.890 108.6 53.7 -68.2 -38.3 -1.9 31.7 1.4 109 134 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.934 108.8 50.5 -56.7 -45.8 -1.2 27.9 1.5 110 135 A A H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 -2,-0.2 0.909 110.0 49.1 -58.1 -45.8 0.1 28.4 5.0 111 136 A N H X S+ 0 0 21 -4,-2.1 4,-2.1 2,-0.2 -1,-0.2 0.894 109.2 51.8 -64.9 -38.9 -3.1 30.3 6.1 112 137 A L H X S+ 0 0 31 -4,-2.5 4,-1.4 1,-0.2 -1,-0.2 0.946 114.0 44.0 -61.1 -45.3 -5.4 27.7 4.6 113 138 A L H X S+ 0 0 0 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.900 108.6 58.0 -63.2 -41.3 -3.5 25.0 6.5 114 139 A L H ><>S+ 0 0 0 -4,-2.8 5,-2.8 1,-0.2 3,-0.8 0.903 103.1 54.0 -58.4 -39.9 -3.4 27.1 9.7 115 140 A A H ><5S+ 0 0 59 -4,-2.1 3,-1.8 1,-0.2 -1,-0.2 0.907 102.9 57.2 -61.5 -38.2 -7.2 27.3 9.6 116 141 A T H 3<5S+ 0 0 29 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.738 107.7 47.5 -68.1 -17.6 -7.5 23.5 9.5 117 142 A V T <<5S- 0 0 18 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.262 131.5 -89.2-103.6 10.8 -5.5 23.1 12.7 118 143 A G T <>5 - 0 0 51 -3,-1.8 4,-1.6 -4,-0.2 3,-0.2 0.724 65.4 -89.0 90.8 26.1 -7.5 25.8 14.6 119 144 A G H > S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 17,-0.4 0.900 142.4 52.0 -52.6 -43.1 -2.7 30.4 15.7 121 146 A A H > S+ 0 0 76 -3,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.900 109.8 48.2 -62.8 -41.4 -4.3 29.3 18.9 122 147 A G H X S+ 0 0 20 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.890 111.4 49.0 -67.2 -36.1 -4.7 25.7 17.6 123 148 A L H X S+ 0 0 2 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.909 110.9 51.3 -69.6 -39.5 -1.1 25.5 16.4 124 149 A T H X S+ 0 0 23 -4,-2.4 4,-2.5 13,-0.3 -2,-0.2 0.915 108.4 52.2 -60.1 -42.0 0.0 26.8 19.8 125 150 A A H X S+ 0 0 49 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.892 107.0 52.3 -61.7 -39.4 -2.1 24.2 21.5 126 151 A F H X S+ 0 0 24 -4,-2.0 4,-1.5 2,-0.2 -1,-0.2 0.919 107.1 52.8 -60.6 -44.0 -0.4 21.5 19.4 127 152 A L H ><>S+ 0 0 1 -4,-2.3 5,-2.6 1,-0.2 3,-0.6 0.936 108.8 49.7 -55.7 -46.2 3.0 22.8 20.5 128 153 A R H ><5S+ 0 0 89 -4,-2.5 3,-1.6 1,-0.2 -1,-0.2 0.903 106.0 57.5 -61.5 -36.6 1.9 22.5 24.1 129 154 A Q H 3<5S+ 0 0 155 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.801 107.5 47.1 -62.6 -30.8 0.7 18.9 23.4 130 155 A I T <<5S- 0 0 11 -4,-1.5 -1,-0.3 -3,-0.6 -2,-0.2 0.306 126.4-100.2 -94.9 7.6 4.2 18.0 22.2 131 156 A G T < 5S+ 0 0 39 -3,-1.6 2,-0.8 1,-0.3 -3,-0.2 0.630 78.5 134.6 88.2 15.2 5.8 19.6 25.3 132 157 A D < + 0 0 7 -5,-2.6 -1,-0.3 -6,-0.2 -2,-0.2 -0.876 22.4 172.1 -94.5 107.5 6.9 22.9 23.8 133 158 A N S S+ 0 0 118 -2,-0.8 -1,-0.1 -3,-0.1 -5,-0.1 0.245 70.1 46.9 -98.9 11.0 5.8 25.4 26.4 134 159 A V S S+ 0 0 66 -7,-0.1 21,-0.2 23,-0.1 -1,-0.1 0.740 82.0 86.8-120.7 -51.0 7.6 28.4 24.8 135 160 A T - 0 0 0 22,-0.1 2,-0.4 -8,-0.1 21,-0.2 -0.331 56.4-178.9 -58.9 142.1 6.9 28.6 21.0 136 161 A R - 0 0 79 19,-2.6 2,-0.5 16,-0.1 19,-0.2 -0.997 23.5-158.6-147.7 139.4 3.7 30.6 20.2 137 162 A L + 0 0 4 -17,-0.4 -13,-0.3 -2,-0.4 -14,-0.1 -0.983 20.7 160.6-116.5 134.1 1.8 31.6 17.1 138 163 A D + 0 0 57 -2,-0.5 2,-0.2 1,-0.1 -17,-0.2 0.632 57.2 37.0-119.4 -31.5 -0.5 34.5 17.5 139 164 A R - 0 0 32 -19,-0.1 2,-0.2 -20,-0.1 -1,-0.1 -0.735 69.7-116.9-128.0 171.8 -1.2 35.9 14.0 140 165 A W > - 0 0 98 -2,-0.2 4,-2.0 1,-0.1 2,-0.3 -0.435 57.3 -39.2 -97.2 173.5 -1.7 34.7 10.4 141 166 A E T 4 S+ 0 0 1 1,-0.3 -1,-0.1 -34,-0.2 -62,-0.0 -0.618 119.6 11.4 -71.7 137.8 0.4 35.4 7.3 142 167 A T T >4 S+ 0 0 42 -2,-0.3 3,-1.9 -64,-0.1 -1,-0.3 -0.991 119.4 58.9-106.6 3.3 1.6 38.0 6.7 143 168 A E G >4 S+ 0 0 112 1,-0.3 3,-1.9 -3,-0.3 4,-0.2 0.757 91.3 75.2 -60.2 -25.6 1.3 40.0 10.0 144 169 A L G 3< S+ 0 0 2 -4,-2.0 -100,-0.4 1,-0.3 3,-0.3 0.637 89.0 60.6 -62.7 -9.9 3.3 37.3 11.8 145 170 A N G < S+ 0 0 21 -3,-1.9 69,-2.3 1,-0.2 -1,-0.3 0.308 70.9 104.4 -93.5 4.9 6.4 38.7 10.2 146 171 A E < - 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0 0 5 -2,-0.3 4,-2.8 -117,-0.2 5,-0.3 -0.932 27.2-116.0-119.9 157.4 13.6 30.3 21.0 158 183 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.917 117.5 48.7 -56.6 -41.9 16.4 28.5 19.3 159 184 A A H > S+ 0 0 28 -122,-2.6 4,-2.2 1,-0.2 5,-0.2 0.902 113.2 46.1 -64.9 -41.8 16.3 25.7 22.0 160 185 A S H > S+ 0 0 18 -123,-0.5 4,-2.8 2,-0.2 -1,-0.2 0.923 113.6 47.5 -64.7 -48.0 12.6 25.3 21.7 161 186 A M H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.914 112.7 48.9 -65.1 -41.4 12.5 25.2 18.0 162 187 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 -5,-0.3 -1,-0.2 0.954 113.9 45.9 -61.1 -46.8 15.4 22.7 17.8 163 188 A A H X S+ 0 0 32 -4,-2.2 4,-2.4 -5,-0.2 -2,-0.2 0.913 113.8 49.7 -63.5 -41.1 13.8 20.4 20.4 164 189 A T H X S+ 0 0 1 -4,-2.8 4,-2.5 2,-0.2 -1,-0.2 0.916 109.9 50.1 -65.0 -43.1 10.4 20.7 18.6 165 190 A L H X S+ 0 0 4 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.930 111.0 49.7 -59.6 -44.7 11.9 19.9 15.2 166 191 A R H X>S+ 0 0 71 -4,-2.4 4,-2.3 -5,-0.2 5,-0.6 0.922 109.9 51.2 -61.1 -42.4 13.6 16.9 16.6 167 192 A K H X5S+ 0 0 44 -4,-2.4 4,-1.5 1,-0.2 6,-0.6 0.931 113.0 45.2 -59.7 -45.3 10.3 15.7 18.2 168 193 A L H <5S+ 0 0 1 -4,-2.5 6,-0.2 1,-0.2 -1,-0.2 0.896 119.8 39.4 -65.7 -38.5 8.5 16.0 14.9 169 194 A L H <5S+ 0 0 14 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.748 134.4 8.6 -83.9 -27.4 11.1 14.3 12.8 170 195 A T H <5S+ 0 0 47 -4,-2.3 -3,-0.2 -5,-0.2 -2,-0.2 0.546 98.1 85.3-133.8 -18.4 12.2 11.5 15.2 171 196 A S S < - 0 0 44 -2,-0.3 4,-3.0 -119,-0.2 5,-0.3 -0.162 36.5-104.8 -62.2 161.7 4.0 8.0 12.1 176 201 A A H > S+ 0 0 48 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.940 123.3 48.3 -55.8 -46.1 7.0 6.7 10.2 177 202 A R H > S+ 0 0 194 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.910 112.4 48.8 -65.2 -39.1 5.5 7.8 6.9 178 203 A S H > S+ 0 0 9 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.915 109.2 51.3 -68.9 -37.3 4.6 11.2 8.3 179 204 A Q H X S+ 0 0 33 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.907 111.9 48.8 -59.6 -44.1 8.1 11.7 9.7 180 205 A R H X S+ 0 0 176 -4,-2.2 4,-2.3 -5,-0.3 -2,-0.2 0.881 110.5 51.1 -63.8 -38.4 9.5 10.8 6.3 181 206 A Q H X S+ 0 0 57 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.912 108.8 49.4 -65.3 -43.8 7.1 13.3 4.6 182 207 A L H X S+ 0 0 1 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.933 112.7 48.0 -63.4 -43.6 8.0 16.2 6.8 183 208 A L H X S+ 0 0 58 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.935 110.3 52.0 -61.6 -46.8 11.7 15.6 6.2 184 209 A Q H X S+ 0 0 87 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.894 104.7 55.7 -62.6 -36.9 11.2 15.3 2.4 185 210 A W H < S+ 0 0 13 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.926 110.5 45.7 -58.4 -43.0 9.4 18.6 2.3 186 211 A M H >< S+ 0 0 2 -4,-1.7 22,-2.0 1,-0.2 3,-1.3 0.878 110.3 53.2 -67.4 -38.4 12.4 20.3 4.0 187 212 A V H 3< S+ 0 0 36 -4,-2.3 -1,-0.2 20,-0.3 -2,-0.2 0.878 108.0 54.1 -56.5 -38.7 14.8 18.4 1.6 188 213 A D T 3< S+ 0 0 55 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.324 73.5 141.7 -83.6 8.3 12.7 19.9 -1.3 189 214 A D < - 0 0 1 -3,-1.3 4,-0.2 19,-0.2 -86,-0.2 -0.298 27.2-175.5 -54.8 129.0 12.9 23.6 -0.3 190 215 A R S S+ 0 0 138 -87,-2.6 -1,-0.2 3,-0.2 -86,-0.2 0.592 71.8 68.0 -99.9 -13.6 13.2 25.6 -3.4 191 216 A V S S- 0 0 71 -88,-0.6 4,-0.1 1,-0.1 -1,-0.1 0.946 128.1 -8.7 -72.8 -49.3 13.7 29.0 -1.8 192 217 A A S > S+ 0 0 9 16,-0.1 4,-2.8 2,-0.1 5,-0.2 0.615 112.1 87.3-124.0 -21.1 17.1 28.4 -0.3 193 218 A G H > S+ 0 0 0 -4,-0.2 4,-2.7 1,-0.2 5,-0.2 0.928 94.5 42.5 -54.6 -53.4 18.0 24.7 -0.7 194 219 A P H > S+ 0 0 66 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.906 115.1 50.7 -61.8 -40.4 19.6 24.9 -4.2 195 220 A L H > S+ 0 0 109 2,-0.2 4,-0.7 1,-0.2 -2,-0.2 0.908 110.8 49.0 -62.8 -44.5 21.5 28.1 -3.3 196 221 A I H >X S+ 0 0 32 -4,-2.8 3,-1.3 1,-0.2 4,-1.0 0.932 109.4 51.8 -59.4 -45.8 22.8 26.4 -0.1 197 222 A R H >< S+ 0 0 105 -4,-2.7 3,-0.7 1,-0.3 -1,-0.2 0.883 102.0 61.5 -57.2 -37.6 23.9 23.4 -2.0 198 223 A S H 3< S+ 0 0 90 -4,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.712 113.1 35.9 -64.9 -20.4 25.7 25.6 -4.5 199 224 A V H << S+ 0 0 105 -3,-1.3 -1,-0.2 -4,-0.7 -2,-0.2 0.403 97.3 97.6-110.2 -4.0 28.0 26.9 -1.7 200 225 A L S << S- 0 0 32 -4,-1.0 3,-0.1 -3,-0.7 6,-0.0 -0.690 78.2-114.3 -83.4 140.4 28.3 23.7 0.3 201 226 A P > - 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