==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-SEP-06 2IIQ . COMPND 2 MOLECULE: ALPHA-2,3/2,6-SIALYLTRANSFERASE/SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PASTEURELLA MULTOCIDA; . AUTHOR L.NI,A.J.FISHER . 776 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 34534.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 551 71.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 122 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 58 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 125 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 213 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 1.0 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 6 1 7 3 3 3 2 0 2 2 1 0 2 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 9 5 3 3 0 2 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 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 2 2 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 25 A M 0 0 144 0, 0.0 2,-0.4 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 142.9 14.4 -1.9 36.2 2 26 A K E -a 78 0A 112 75,-1.9 77,-2.2 72,-0.0 2,-0.4 -0.701 360.0-137.3 -89.0 134.4 16.7 -2.5 33.3 3 27 A T E -a 79 0A 31 -2,-0.4 2,-0.4 75,-0.2 77,-0.2 -0.779 16.6-167.1 -86.2 132.1 15.8 -1.3 29.8 4 28 A I E -a 80 0A 0 75,-2.0 77,-2.8 -2,-0.4 2,-0.5 -0.993 11.9-145.1-117.8 126.7 16.5 -3.8 27.0 5 29 A T E -ab 81 33A 6 27,-3.0 29,-2.3 -2,-0.4 2,-0.5 -0.815 11.7-162.4 -98.0 128.4 16.4 -2.4 23.5 6 30 A L E -ab 82 34A 0 75,-3.1 77,-3.0 -2,-0.5 2,-0.7 -0.953 6.4-168.1-116.4 123.9 15.0 -4.6 20.7 7 31 A Y E +ab 83 35A 3 27,-2.9 29,-3.5 -2,-0.5 2,-0.4 -0.903 18.8 171.7-113.9 103.6 15.7 -3.9 17.0 8 32 A L E + b 0 36A 0 75,-2.4 77,-0.2 -2,-0.7 29,-0.2 -0.945 11.5 131.6-124.3 135.1 13.5 -6.1 14.8 9 33 A D E - b 0 37A 0 27,-2.4 29,-1.7 -2,-0.4 30,-0.4 -0.776 32.8-164.3-175.6 123.9 12.8 -6.1 11.0 10 34 A P S S+ 0 0 17 0, 0.0 -1,-0.1 0, 0.0 27,-0.1 0.698 84.3 49.2 -80.8 -18.7 12.8 -8.7 8.2 11 35 A A S S- 0 0 14 27,-0.1 28,-0.5 28,-0.0 -2,-0.1 0.384 90.8-101.4 -98.4-138.4 13.0 -5.9 5.5 12 36 A S S > S+ 0 0 27 105,-0.3 4,-2.7 3,-0.1 5,-0.2 0.753 95.7 55.4-122.6 -54.1 15.2 -2.8 4.9 13 37 A L H > S+ 0 0 1 104,-0.5 4,-1.9 2,-0.2 5,-0.2 0.890 109.9 44.2 -63.9 -48.7 13.8 0.6 5.8 14 38 A P H > S+ 0 0 0 0, 0.0 4,-2.8 0, 0.0 3,-0.3 0.965 115.2 51.1 -57.3 -49.3 12.8 0.0 9.5 15 39 A A H > S+ 0 0 0 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.909 108.2 51.6 -50.0 -49.3 16.2 -1.7 10.0 16 40 A L H X S+ 0 0 0 -4,-2.7 4,-1.1 1,-0.2 -1,-0.2 0.851 113.4 45.5 -59.1 -37.7 18.0 1.3 8.4 17 41 A N H X S+ 0 0 14 -4,-1.9 4,-2.0 -3,-0.3 -2,-0.2 0.846 113.2 49.5 -69.4 -38.5 16.1 3.6 10.8 18 42 A Q H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -2,-0.2 0.828 108.6 52.0 -72.0 -35.2 16.9 1.3 13.8 19 43 A L H X S+ 0 0 0 -4,-2.8 4,-2.2 -5,-0.2 -1,-0.2 0.793 108.8 53.0 -67.5 -32.6 20.6 1.1 12.8 20 44 A M H X S+ 0 0 5 -4,-1.1 4,-2.7 -5,-0.3 -2,-0.2 0.929 107.0 50.7 -60.6 -50.1 20.4 5.0 12.8 21 45 A D H X S+ 0 0 37 -4,-2.0 4,-1.4 2,-0.2 -2,-0.2 0.907 111.1 48.5 -58.5 -44.5 18.9 4.9 16.4 22 46 A F H < S+ 0 0 0 -4,-2.1 3,-0.4 2,-0.2 -1,-0.2 0.941 110.3 51.3 -57.0 -51.4 21.8 2.6 17.5 23 47 A T H >< S+ 0 0 0 -4,-2.2 3,-1.5 1,-0.2 -2,-0.2 0.897 108.0 52.7 -50.6 -48.0 24.4 5.0 15.9 24 48 A Q H 3< S+ 0 0 90 -4,-2.7 3,-0.2 1,-0.3 -1,-0.2 0.829 117.8 37.7 -57.4 -33.6 22.8 7.9 17.7 25 49 A N T >< S+ 0 0 79 -4,-1.4 3,-1.3 -3,-0.4 -1,-0.3 0.064 83.8 115.8-103.0 21.2 23.1 6.0 21.0 26 50 A N T < + 0 0 8 -3,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.560 59.4 70.1 -79.7 -7.9 26.5 4.4 20.1 27 51 A E T 3 S+ 0 0 151 -3,-0.2 2,-0.9 -4,-0.1 -1,-0.3 0.750 82.7 83.3 -75.0 -24.3 28.5 6.1 22.9 28 52 A D < + 0 0 76 -3,-1.3 3,-0.3 1,-0.1 -1,-0.1 -0.736 61.9 178.7 -79.1 103.3 26.6 3.9 25.3 29 53 A K S S+ 0 0 69 -2,-0.9 22,-2.9 1,-0.2 -1,-0.1 0.529 72.0 39.8 -88.0 -8.1 28.7 0.7 25.0 30 54 A T S S+ 0 0 67 20,-0.2 -1,-0.2 2,-0.1 20,-0.1 0.261 73.1 130.6-130.7 6.9 26.9 -1.6 27.4 31 55 A H S S- 0 0 42 -3,-0.3 2,-0.3 -6,-0.2 -27,-0.1 -0.520 71.0-104.5 -63.4 127.2 23.2 -0.8 26.9 32 56 A P + 0 0 9 0, 0.0 -27,-3.0 0, 0.0 2,-0.4 -0.417 51.3 176.6 -61.3 118.7 21.4 -4.2 26.5 33 57 A R E -bc 5 53A 2 19,-2.4 21,-2.5 -2,-0.3 2,-0.5 -0.982 21.0-167.6-129.5 133.9 20.7 -4.5 22.7 34 58 A I E -bc 6 54A 0 -29,-2.3 -27,-2.9 -2,-0.4 2,-0.6 -0.970 12.5-158.8-124.2 115.8 19.1 -7.4 20.8 35 59 A F E +bc 7 55A 5 19,-2.9 21,-2.3 -2,-0.5 -27,-0.2 -0.855 23.0 165.0-101.7 119.7 19.4 -7.2 17.0 36 60 A G E +b 8 0A 1 -29,-3.5 -27,-2.4 -2,-0.6 2,-0.8 -0.519 24.3 143.5-122.6 60.3 17.0 -9.1 14.8 37 61 A L E > -b 9 0A 14 3,-0.2 3,-1.7 -29,-0.2 -29,-0.1 -0.823 33.0-164.6-105.4 93.3 17.7 -7.4 11.5 38 62 A S T 3 S+ 0 0 68 -29,-1.7 -1,-0.2 -2,-0.8 -27,-0.1 0.748 83.9 40.5 -50.1 -35.7 17.5 -10.1 8.8 39 63 A R T 3 S+ 0 0 172 -28,-0.5 2,-0.5 -30,-0.4 -1,-0.3 0.449 102.3 75.9 -97.3 -3.6 19.2 -8.1 6.0 40 64 A F < - 0 0 38 -3,-1.7 2,-0.8 2,-0.0 -3,-0.2 -0.945 55.4-164.8-121.2 117.3 22.0 -6.4 7.9 41 65 A K - 0 0 176 -2,-0.5 181,-0.1 179,-0.1 -3,-0.1 -0.861 19.1-144.4 -95.8 101.7 25.2 -8.1 9.1 42 66 A I - 0 0 9 -2,-0.8 178,-0.1 1,-0.1 2,-0.1 -0.480 28.7-110.5 -63.6 124.9 26.8 -5.9 11.7 43 67 A P >> - 0 0 40 0, 0.0 3,-2.4 0, 0.0 4,-1.9 -0.373 17.9-123.2 -61.6 139.4 30.6 -6.2 11.3 44 68 A D H 3> S+ 0 0 112 1,-0.3 4,-3.3 2,-0.2 5,-0.2 0.837 110.5 61.3 -46.3 -42.7 32.5 -8.0 14.1 45 69 A N H 34 S+ 0 0 110 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.519 108.2 44.2 -75.0 -4.4 34.8 -5.0 14.7 46 70 A I H X4 S+ 0 0 8 -3,-2.4 3,-1.7 2,-0.1 -2,-0.2 0.796 113.2 50.3 -90.4 -51.7 31.7 -3.0 15.5 47 71 A I H >< S+ 0 0 36 -4,-1.9 3,-2.4 1,-0.3 -2,-0.2 0.882 104.4 57.3 -51.7 -47.4 30.1 -5.7 17.7 48 72 A T T 3< S+ 0 0 112 -4,-3.3 -1,-0.3 1,-0.3 -3,-0.1 0.599 94.7 67.5 -68.4 -8.5 33.3 -6.2 19.8 49 73 A Q T < S+ 0 0 96 -3,-1.7 -1,-0.3 -5,-0.2 2,-0.3 0.583 103.3 59.9 -77.0 -7.2 33.2 -2.5 20.6 50 74 A Y < - 0 0 17 -3,-2.4 2,-0.3 -4,-0.2 3,-0.2 -0.791 63.2-155.3-125.0 151.9 30.0 -3.4 22.7 51 75 A Q S S+ 0 0 117 -22,-2.9 3,-0.1 -2,-0.3 -18,-0.1 -0.922 78.7 30.2-125.1 160.2 28.8 -5.5 25.5 52 76 A N S S+ 0 0 59 -2,-0.3 -19,-2.4 1,-0.3 2,-0.4 0.848 85.8 142.2 61.8 33.9 25.3 -6.9 26.4 53 77 A I E -c 33 0A 25 -3,-0.2 2,-0.3 -21,-0.2 -1,-0.3 -0.926 27.2-179.7-107.0 131.6 24.8 -7.0 22.6 54 78 A H E -c 34 0A 25 -21,-2.5 -19,-2.9 -2,-0.4 2,-0.4 -0.900 18.2-146.3-134.7 159.2 22.9 -9.9 21.2 55 79 A F E -c 35 0A 92 -2,-0.3 2,-0.3 -21,-0.2 -19,-0.2 -0.989 12.7-178.4-131.8 136.0 21.7 -11.3 17.9 56 80 A V - 0 0 14 -21,-2.3 2,-0.2 -2,-0.4 -19,-0.1 -0.974 21.5-130.6-129.8 142.4 18.5 -13.3 17.1 57 81 A E - 0 0 160 -2,-0.3 7,-2.0 -21,-0.1 2,-0.4 -0.584 17.2-133.8 -82.8 155.2 17.4 -14.7 13.7 58 82 A L E -G 63 0B 22 5,-0.2 2,-0.4 -2,-0.2 34,-0.0 -0.924 18.5-173.4-101.8 143.4 13.9 -14.1 12.3 59 83 A K E > S-G 62 0B 103 3,-2.3 3,-1.0 -2,-0.4 -2,-0.0 -0.995 76.4 -9.8-131.1 115.9 11.8 -17.0 10.8 60 84 A D T 3 S- 0 0 124 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 0.869 129.2 -53.7 55.2 50.8 8.6 -16.2 9.1 61 85 A N T 3 S+ 0 0 58 1,-0.2 -1,-0.2 -3,-0.0 -3,-0.0 0.638 120.6 97.9 66.4 19.5 8.5 -12.5 10.3 62 86 A R E < S-G 59 0B 46 -3,-1.0 -3,-2.3 31,-0.1 30,-0.2 -0.999 79.1-113.4-133.7 133.9 9.0 -13.6 14.0 63 87 A P E -G 58 0B 1 0, 0.0 -5,-0.2 0, 0.0 -27,-0.0 -0.395 43.1-111.1 -59.7 146.1 12.1 -13.7 16.1 64 88 A T > - 0 0 27 -7,-2.0 3,-2.1 1,-0.1 4,-0.2 -0.210 30.3 -97.0 -72.2 168.8 13.0 -17.3 17.0 65 89 A E T >> S+ 0 0 54 1,-0.3 3,-1.6 2,-0.2 4,-1.1 0.655 114.4 83.9 -62.9 -17.8 12.7 -18.7 20.6 66 90 A A H 3> S+ 0 0 52 1,-0.3 4,-1.3 2,-0.2 -1,-0.3 0.698 78.2 71.9 -56.3 -20.5 16.4 -18.0 21.0 67 91 A L H <> S+ 0 0 0 -3,-2.1 4,-2.3 2,-0.2 -1,-0.3 0.877 94.5 49.9 -57.3 -42.7 15.0 -14.6 21.9 68 92 A F H <> S+ 0 0 57 -3,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.897 105.5 55.3 -65.9 -43.0 13.8 -15.9 25.2 69 93 A T H < S+ 0 0 96 -4,-1.1 4,-0.4 1,-0.2 -1,-0.2 0.823 110.9 46.7 -61.7 -33.3 17.1 -17.5 26.1 70 94 A I H >< S+ 0 0 16 -4,-1.3 3,-1.3 2,-0.2 -2,-0.2 0.938 113.0 47.5 -68.0 -50.8 18.7 -14.1 25.6 71 95 A L H >< S+ 0 0 0 -4,-2.3 3,-1.5 1,-0.3 -2,-0.2 0.778 101.6 65.2 -64.9 -28.6 16.0 -12.3 27.7 72 96 A D T 3< S+ 0 0 83 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.751 87.4 70.4 -60.6 -28.8 16.3 -14.9 30.5 73 97 A Q T < S+ 0 0 117 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.552 92.5 64.5 -65.1 -10.9 19.9 -13.6 31.0 74 98 A Y < + 0 0 16 -3,-1.5 -1,-0.2 -4,-0.2 4,-0.1 -0.830 64.6 172.3-117.6 87.7 18.2 -10.5 32.4 75 99 A P + 0 0 104 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.480 46.2 89.3 -80.1 -2.8 16.4 -11.6 35.6 76 100 A G S S- 0 0 40 1,-0.2 2,-0.6 31,-0.0 -2,-0.1 0.141 99.7 -67.6 -74.5-168.2 15.3 -8.3 37.0 77 101 A N - 0 0 88 30,-0.1 -75,-1.9 28,-0.0 2,-0.4 -0.818 70.0-175.6 -71.1 124.7 12.2 -6.2 36.4 78 102 A I E -ad 2 107A 1 28,-2.6 30,-2.0 -2,-0.6 2,-0.4 -0.950 20.8-158.6-128.6 144.7 12.9 -5.4 32.8 79 103 A E E -ad 3 108A 40 -77,-2.2 -75,-2.0 -2,-0.4 2,-0.5 -0.957 19.5-129.9-122.6 149.6 11.1 -3.2 30.4 80 104 A L E -ad 4 109A 0 28,-1.9 30,-1.8 -2,-0.4 31,-1.6 -0.890 10.3-161.9-110.7 123.0 11.4 -3.5 26.6 81 105 A N E -ad 5 111A 23 -77,-2.8 -75,-3.1 -2,-0.5 2,-0.4 -0.901 29.9-166.3 -96.4 99.7 12.2 -0.7 24.3 82 106 A I E -ad 6 112A 0 29,-2.4 31,-2.3 -2,-0.8 2,-0.4 -0.781 19.7-164.7-108.2 132.3 11.0 -2.3 21.0 83 107 A H E +ad 7 113A 2 -77,-3.0 -75,-2.4 -2,-0.4 2,-0.3 -0.950 23.9 176.5-114.3 128.6 11.6 -1.2 17.4 84 108 A L E - d 0 114A 0 29,-2.9 31,-2.4 -2,-0.4 2,-0.4 -0.914 39.3-114.3-137.4 151.4 9.4 -2.8 14.7 85 109 A N E - d 0 115A 0 -2,-0.3 7,-0.2 -77,-0.2 31,-0.2 -0.767 33.4-141.8 -72.8 127.9 8.4 -3.0 11.0 86 110 A I S > S+ 0 0 0 29,-2.4 3,-1.8 -2,-0.4 4,-0.4 0.953 97.0 49.6 -60.6 -56.5 4.8 -1.7 10.9 87 111 A A T 3 S+ 0 0 11 1,-0.3 -1,-0.2 28,-0.3 3,-0.2 0.821 123.7 33.9 -54.8 -33.7 3.4 -4.2 8.2 88 112 A H T 3> S+ 0 0 37 1,-0.1 4,-2.3 2,-0.1 -1,-0.3 0.194 84.2 113.5-106.6 13.6 5.0 -7.1 10.2 89 113 A S H <> S+ 0 0 0 -3,-1.8 4,-2.4 1,-0.2 5,-0.2 0.860 74.1 53.7 -58.6 -39.1 4.5 -5.7 13.8 90 114 A V H > S+ 0 0 27 -4,-0.4 4,-1.2 1,-0.2 -1,-0.2 0.948 114.4 38.6 -61.1 -55.1 1.9 -8.3 14.9 91 115 A Q H 4 S+ 0 0 74 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.859 116.1 53.2 -63.2 -40.1 4.1 -11.4 14.0 92 116 A L H < S+ 0 0 0 -4,-2.3 4,-0.4 1,-0.2 -2,-0.2 0.896 112.8 42.6 -63.7 -42.9 7.3 -9.7 15.2 93 117 A I H X S+ 0 0 3 -4,-2.4 4,-2.9 -5,-0.2 5,-0.3 0.634 90.9 92.1 -80.8 -17.2 5.9 -8.9 18.7 94 118 A R H X S+ 0 0 91 -4,-1.2 4,-1.6 1,-0.2 -1,-0.2 0.914 90.7 39.0 -39.0 -65.4 4.2 -12.3 19.0 95 119 A P H > S+ 0 0 3 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.796 115.5 55.2 -64.4 -29.9 7.1 -14.1 20.9 96 120 A I H > S+ 0 0 0 -4,-0.4 4,-2.1 -3,-0.2 -2,-0.2 0.905 109.0 45.3 -63.8 -47.6 7.8 -10.9 22.9 97 121 A L H X S+ 0 0 14 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.741 110.6 56.5 -70.2 -23.5 4.2 -10.7 24.2 98 122 A A H X S+ 0 0 40 -4,-1.6 4,-2.4 -5,-0.3 -2,-0.2 0.899 107.4 46.3 -69.1 -45.9 4.4 -14.4 24.9 99 123 A Y H < S+ 0 0 5 -4,-1.8 4,-0.5 2,-0.2 -2,-0.2 0.883 114.9 49.2 -63.5 -40.4 7.5 -13.8 27.1 100 124 A R H >< S+ 0 0 46 -4,-2.1 3,-1.5 2,-0.2 7,-0.3 0.961 111.5 46.7 -59.2 -57.3 5.7 -10.9 28.8 101 125 A F H >< S+ 0 0 85 -4,-2.6 3,-0.7 1,-0.3 -2,-0.2 0.867 112.2 52.0 -55.7 -39.9 2.5 -13.0 29.4 102 126 A K T 3< S+ 0 0 157 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.579 123.0 30.5 -73.0 -12.7 4.7 -15.8 30.7 103 127 A H T X> + 0 0 37 -3,-1.5 4,-2.0 -4,-0.5 3,-0.8 -0.430 69.7 149.3-143.6 62.8 6.4 -13.3 33.1 104 128 A L T <4 + 0 0 93 -3,-0.7 -3,-0.1 1,-0.2 -2,-0.1 0.768 68.9 65.8 -69.7 -28.6 3.8 -10.7 33.9 105 129 A D T 34 S+ 0 0 129 1,-0.2 -1,-0.2 -4,-0.1 -4,-0.1 0.808 122.1 10.3 -58.5 -32.6 5.3 -10.2 37.4 106 130 A R T <4 S+ 0 0 37 -3,-0.8 -28,-2.6 -6,-0.2 2,-0.5 0.500 106.7 80.6-134.0 -11.7 8.5 -8.7 36.0 107 131 A V E < +d 78 0A 6 -4,-2.0 2,-0.3 -7,-0.3 -28,-0.2 -0.919 48.1 164.6-114.2 128.1 8.4 -7.9 32.2 108 132 A S E -d 79 0A 46 -30,-2.0 -28,-1.9 -2,-0.5 2,-0.7 -0.888 38.4-112.6-135.6 164.0 6.8 -4.8 30.8 109 133 A I E -d 80 0A 17 -2,-0.3 -28,-0.2 -30,-0.3 3,-0.1 -0.897 21.9-171.8-102.0 114.3 6.8 -2.9 27.5 110 134 A Q E - 0 0 41 -30,-1.8 2,-0.3 -2,-0.7 -29,-0.2 0.932 62.3 -45.8 -67.8 -47.3 8.5 0.5 27.8 111 135 A Q E -d 81 0A 65 -31,-1.6 -29,-2.4 58,-0.1 2,-0.4 -0.969 47.6-120.9-178.1 164.6 7.5 1.7 24.4 112 136 A L E -de 82 171A 1 58,-2.2 60,-1.6 -2,-0.3 2,-0.4 -0.957 10.7-166.9-124.4 142.5 7.3 0.9 20.7 113 137 A N E -de 83 172A 23 -31,-2.3 -29,-2.9 -2,-0.4 2,-0.4 -0.995 16.3-170.3-126.8 121.8 8.8 2.6 17.7 114 138 A L E -de 84 173A 0 58,-2.7 60,-2.5 -2,-0.4 2,-0.4 -0.934 4.6-171.7-123.6 134.9 7.3 1.5 14.4 115 139 A Y E -de 85 174A 9 -31,-2.4 -29,-2.4 -2,-0.4 -28,-0.3 -0.944 32.2 -97.2-126.6 144.2 8.6 2.3 10.9 116 140 A D - 0 0 0 58,-1.7 3,-0.1 -2,-0.4 59,-0.0 -0.318 15.1-149.5 -57.7 137.3 7.1 1.7 7.5 117 141 A D - 0 0 31 1,-0.2 -104,-0.5 -104,-0.1 2,-0.3 0.902 58.6-102.5 -60.9 -49.5 8.2 -1.4 5.6 118 142 A G S >> S- 0 0 11 -105,-0.1 3,-0.6 -106,-0.1 4,-0.5 -0.916 76.7 -8.3 164.5-133.9 7.6 0.7 2.4 119 143 A S H 3> S+ 0 0 20 -2,-0.3 4,-2.6 1,-0.2 3,-0.3 0.707 116.0 80.2 -62.8 -28.1 4.9 0.9 -0.2 120 144 A M H 3> S+ 0 0 71 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.835 86.8 51.9 -50.2 -48.9 3.3 -2.3 1.4 121 145 A E H <> S+ 0 0 0 -3,-0.6 4,-2.3 2,-0.2 -1,-0.2 0.913 115.0 43.9 -57.6 -41.8 1.6 -0.5 4.3 122 146 A Y H X S+ 0 0 0 -4,-0.5 4,-1.5 -3,-0.3 -2,-0.2 0.843 111.9 50.4 -76.3 -39.3 -0.1 1.9 1.8 123 147 A V H X S+ 0 0 27 -4,-2.6 4,-0.7 2,-0.2 -1,-0.2 0.849 113.5 50.0 -63.0 -34.2 -1.0 -0.7 -0.8 124 148 A D H >< S+ 0 0 22 -4,-2.1 3,-0.8 -5,-0.3 4,-0.3 0.929 107.2 51.0 -71.0 -45.3 -2.5 -2.6 2.2 125 149 A L H >< S+ 0 0 0 -4,-2.3 3,-1.3 1,-0.2 4,-0.2 0.780 99.9 65.0 -65.8 -28.1 -4.6 0.4 3.5 126 150 A E H >< S+ 0 0 46 -4,-1.5 3,-1.5 1,-0.3 -1,-0.2 0.842 95.0 59.8 -58.2 -36.6 -6.1 1.0 0.1 127 151 A K T << S+ 0 0 143 -3,-0.8 -1,-0.3 -4,-0.7 -2,-0.2 0.644 96.0 63.5 -66.8 -16.4 -7.8 -2.4 0.4 128 152 A E T X S+ 0 0 13 -3,-1.3 3,-1.7 -4,-0.3 -1,-0.3 0.497 74.0 118.2 -87.9 -6.6 -9.5 -1.1 3.5 129 153 A E T < S+ 0 0 83 -3,-1.5 3,-0.1 1,-0.2 -3,-0.0 -0.376 71.0 34.1 -62.5 141.8 -11.5 1.6 1.6 130 154 A N T 3 S+ 0 0 157 1,-0.4 -1,-0.2 -2,-0.0 2,-0.2 0.278 96.3 111.5 87.5 -6.4 -15.2 1.2 1.9 131 155 A K S < S- 0 0 91 -3,-1.7 2,-1.3 1,-0.0 -1,-0.4 -0.642 82.9-108.3 -88.0 153.2 -14.9 -0.2 5.4 132 156 A D > - 0 0 105 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 -0.749 36.3-168.9 -79.5 97.7 -16.2 1.6 8.5 133 157 A I H > S+ 0 0 4 -2,-1.3 4,-2.4 53,-0.3 -1,-0.2 0.835 81.4 56.3 -65.4 -37.1 -12.7 2.5 9.7 134 158 A S H > S+ 0 0 47 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.954 110.5 45.8 -52.3 -53.7 -14.0 3.7 13.2 135 159 A A H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.873 112.0 51.2 -58.0 -43.5 -15.6 0.3 13.6 136 160 A E H X S+ 0 0 48 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.865 109.8 50.0 -62.4 -42.8 -12.5 -1.5 12.5 137 161 A I H X S+ 0 0 5 -4,-2.4 4,-2.8 2,-0.2 3,-0.3 0.956 110.7 48.5 -60.1 -54.1 -10.2 0.4 14.9 138 162 A K H X S+ 0 0 114 -4,-2.3 4,-3.1 1,-0.2 -2,-0.2 0.892 111.2 49.9 -57.1 -45.2 -12.5 -0.3 17.9 139 163 A Q H X S+ 0 0 75 -4,-2.0 4,-2.2 2,-0.2 -1,-0.2 0.838 112.6 48.0 -58.4 -38.3 -12.7 -4.1 17.1 140 164 A A H X S+ 0 0 1 -4,-1.5 4,-3.0 -3,-0.3 -2,-0.2 0.898 111.9 48.1 -75.5 -43.4 -8.9 -4.2 16.8 141 165 A E H X S+ 0 0 57 -4,-2.8 4,-3.0 2,-0.2 -2,-0.2 0.959 111.9 51.3 -52.8 -52.8 -8.4 -2.3 20.1 142 166 A K H X S+ 0 0 137 -4,-3.1 4,-1.6 1,-0.2 -2,-0.2 0.915 113.5 44.8 -52.8 -44.9 -10.9 -4.7 21.6 143 167 A Q H < S+ 0 0 9 -4,-2.2 4,-0.4 2,-0.2 -1,-0.2 0.866 111.2 50.9 -72.0 -39.0 -8.9 -7.7 20.2 144 168 A L H >X S+ 0 0 2 -4,-3.0 3,-1.7 2,-0.2 4,-1.3 0.927 106.3 58.0 -59.6 -45.0 -5.5 -6.3 21.3 145 169 A S H 3< S+ 0 0 79 -4,-3.0 3,-0.4 1,-0.3 -2,-0.2 0.918 111.0 40.7 -48.1 -50.3 -6.9 -5.8 24.8 146 170 A H T 3<>S+ 0 0 40 -4,-1.6 5,-1.2 -5,-0.2 3,-0.3 0.509 110.0 66.4 -76.1 -2.3 -7.8 -9.5 25.0 147 171 A Y T X45S+ 0 0 8 -3,-1.7 3,-1.2 -4,-0.4 5,-0.4 0.696 80.7 66.3-100.6 -29.6 -4.4 -10.4 23.3 148 172 A L T 3<5S+ 0 0 28 -4,-1.3 -1,-0.2 -3,-0.4 -2,-0.1 -0.076 106.2 50.9 -85.2 29.4 -1.8 -9.3 25.8 149 173 A L T 3 5S- 0 0 104 -3,-0.3 -1,-0.3 -5,-0.1 -2,-0.2 0.182 120.7-126.3-112.7 -9.6 -3.5 -12.1 27.6 150 174 A T T < 5S+ 0 0 65 -3,-1.2 -3,-0.2 -6,-0.2 -2,-0.1 0.387 77.4 127.8 67.4 6.5 -2.8 -14.0 24.2 151 175 A G S - 0 0 5 -21,-0.1 4,-2.3 1,-0.1 -1,-0.3 -0.820 67.3-178.5-136.6 90.7 -8.5 -6.9 10.4 158 182 A P H > S+ 0 0 81 0, 0.0 4,-0.5 0, 0.0 -68,-0.2 0.789 83.7 53.7 -59.3 -34.7 -4.7 -7.6 10.3 159 183 A T H >4 S+ 0 0 17 2,-0.2 3,-0.8 1,-0.2 4,-0.1 0.936 112.3 40.8 -69.2 -48.8 -4.0 -4.3 8.5 160 184 A I H >4 S+ 0 0 0 1,-0.2 3,-2.2 2,-0.2 -1,-0.2 0.846 103.9 68.6 -70.5 -32.6 -5.8 -2.0 10.9 161 185 A A H >< S+ 0 0 0 -4,-2.3 3,-1.1 1,-0.3 -1,-0.2 0.740 86.4 70.8 -52.7 -26.5 -4.4 -4.0 13.9 162 186 A R T << S+ 0 0 26 -3,-0.8 -1,-0.3 -4,-0.5 3,-0.2 0.679 101.9 44.7 -62.4 -17.6 -1.0 -2.6 12.9 163 187 A Y T < S+ 0 0 0 -3,-2.2 -1,-0.2 -4,-0.1 3,-0.2 0.129 91.6 75.7-121.9 14.7 -2.2 0.8 14.2 164 188 A V X + 0 0 0 -3,-1.1 3,-1.5 1,-0.1 4,-0.2 0.189 56.1 112.5-111.7 16.0 -3.9 0.2 17.5 165 189 A W G >> + 0 0 2 1,-0.3 4,-2.4 -3,-0.2 3,-2.1 0.833 65.1 69.9 -58.8 -34.3 -0.7 -0.3 19.6 166 190 A Q G 34 S+ 0 0 50 1,-0.3 -1,-0.3 2,-0.2 -2,-0.1 0.748 82.9 71.4 -53.2 -30.0 -1.4 3.0 21.5 167 191 A S G <4 S+ 0 0 44 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.638 119.0 17.0 -64.2 -10.9 -4.3 1.4 23.3 168 192 A A T <4 S+ 0 0 42 -3,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.631 127.9 28.9-129.3 -34.6 -1.8 -0.7 25.2 169 193 A F S < S- 0 0 12 -4,-2.4 2,-0.3 -57,-0.0 -1,-0.3 -0.906 80.8 -96.9-133.1 155.6 1.7 0.9 24.9 170 194 A P - 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