==== 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 27-SEP-06 2IHZ . COMPND 2 MOLECULE: ALPHA-2,3/2,6-SIALYLTRANSFERASE/SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PASTEURELLA MULTOCIDA; . AUTHOR A.J.FISHER,L.NI . 379 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16975.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 262 69.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 61 16.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 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 . 1 0.3 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 . 23 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 14.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 109 28.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 3 2 1 2 2 1 0 1 1 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 2 4 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 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 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 0 116 0, 0.0 2,-0.4 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 131.0 10.6 3.4 39.2 2 26 A K E -a 78 0A 97 75,-1.6 77,-2.6 72,-0.1 2,-0.4 -0.999 360.0-137.2-142.1 131.4 9.8 1.1 36.3 3 27 A T E -a 79 0A 37 -2,-0.4 2,-0.5 75,-0.2 77,-0.2 -0.766 15.2-166.7 -90.4 132.8 11.1 1.1 32.7 4 28 A I E -a 80 0A 0 75,-2.5 77,-2.9 -2,-0.4 2,-0.5 -0.987 10.3-148.5-116.8 127.8 8.6 0.5 29.9 5 29 A T E -ab 81 33A 6 27,-2.5 29,-2.6 -2,-0.5 2,-0.5 -0.826 9.2-162.7 -98.8 126.6 9.9 -0.3 26.4 6 30 A L E -ab 82 34A 0 75,-2.5 77,-3.0 -2,-0.5 2,-0.6 -0.944 5.5-164.4-110.4 131.2 8.0 0.8 23.3 7 31 A Y E +ab 83 35A 2 27,-3.2 29,-3.5 -2,-0.5 2,-0.4 -0.918 20.1 173.4-114.2 103.1 8.6 -0.6 19.9 8 32 A L E + b 0 36A 0 75,-2.2 77,-0.2 -2,-0.6 29,-0.2 -0.939 13.0 133.5-122.6 129.8 7.0 1.6 17.2 9 33 A D E - b 0 37A 0 27,-2.4 29,-1.6 -2,-0.4 30,-0.4 -0.733 31.6-166.5-171.2 119.3 7.3 1.4 13.4 10 34 A P S S+ 0 0 19 0, 0.0 27,-0.1 0, 0.0 -1,-0.0 0.596 82.8 51.6 -77.3 -10.3 4.7 1.6 10.6 11 35 A A S S- 0 0 7 27,-0.1 28,-0.5 1,-0.0 -2,-0.1 0.202 89.6-103.8-107.5-141.8 7.3 0.2 8.1 12 36 A S S > S+ 0 0 15 105,-0.4 4,-2.6 3,-0.1 5,-0.1 0.764 96.8 55.7-118.8 -49.9 9.7 -2.7 7.9 13 37 A L H > S+ 0 0 7 104,-0.6 4,-1.9 2,-0.2 5,-0.2 0.890 109.4 44.8 -67.3 -46.4 13.3 -1.9 8.5 14 38 A P H > S+ 0 0 0 0, 0.0 4,-2.7 0, 0.0 -1,-0.2 0.937 114.3 50.9 -61.7 -43.4 13.0 -0.4 12.0 15 39 A A H > S+ 0 0 0 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.900 106.4 55.6 -57.3 -43.3 10.6 -3.2 13.1 16 40 A L H X S+ 0 0 0 -4,-2.6 4,-0.9 1,-0.2 -1,-0.2 0.918 112.8 41.8 -53.7 -47.1 13.2 -5.7 11.9 17 41 A N H X S+ 0 0 22 -4,-1.9 4,-1.8 2,-0.2 3,-0.2 0.883 113.4 52.5 -67.3 -40.2 15.8 -4.1 14.1 18 42 A Q H X S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.869 105.0 54.6 -67.9 -35.6 13.5 -3.7 17.0 19 43 A L H X S+ 0 0 0 -4,-2.8 4,-2.1 2,-0.2 -1,-0.2 0.780 106.2 53.8 -67.0 -26.9 12.4 -7.4 16.9 20 44 A M H X S+ 0 0 15 -4,-0.9 4,-2.6 -3,-0.2 -2,-0.2 0.910 107.1 50.5 -67.9 -44.8 16.1 -8.2 17.2 21 45 A D H X S+ 0 0 34 -4,-1.8 4,-1.5 2,-0.2 -2,-0.2 0.910 111.5 48.1 -58.6 -44.8 16.3 -6.0 20.3 22 46 A F H < S+ 0 0 0 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.924 110.9 51.2 -60.9 -46.4 13.3 -7.9 21.8 23 47 A T H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.924 109.1 50.2 -57.2 -45.9 15.0 -11.2 20.9 24 48 A Q H 3< S+ 0 0 91 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.824 118.2 40.2 -61.2 -32.0 18.2 -10.1 22.7 25 49 A N T >< S+ 0 0 84 -4,-1.5 3,-0.8 -5,-0.2 -1,-0.3 0.102 83.6 113.0-101.5 20.3 16.1 -9.1 25.7 26 50 A N T < + 0 0 18 -3,-1.6 -1,-0.2 1,-0.2 -2,-0.1 0.590 59.5 71.1 -78.8 -11.0 13.7 -12.1 25.5 27 51 A E T 3 S+ 0 0 150 -3,-0.3 2,-0.8 -4,-0.2 -1,-0.2 0.868 80.7 82.6 -68.1 -36.7 14.8 -13.9 28.8 28 52 A D < + 0 0 74 -3,-0.8 -1,-0.1 1,-0.2 -3,-0.0 -0.603 59.9 179.3 -71.4 106.3 13.2 -11.1 30.8 29 53 A K S S+ 0 0 62 -2,-0.8 22,-2.8 1,-0.2 -1,-0.2 0.532 72.0 44.2 -88.8 -8.3 9.5 -12.3 30.8 30 54 A T S S+ 0 0 79 20,-0.2 -1,-0.2 2,-0.1 3,-0.1 0.550 73.6 121.3-117.5 -12.8 8.0 -9.5 32.9 31 55 A H S S- 0 0 39 1,-0.1 2,-0.2 -27,-0.0 -27,-0.1 -0.354 73.4-108.5 -56.0 123.9 9.5 -6.3 31.5 32 56 A P - 0 0 3 0, 0.0 -27,-2.5 0, 0.0 2,-0.4 -0.418 45.5-179.6 -60.7 127.0 6.7 -4.0 30.3 33 57 A R E -bc 5 53A 4 19,-2.5 21,-2.9 -29,-0.2 2,-0.5 -0.996 19.0-163.5-133.7 134.6 6.7 -3.9 26.4 34 58 A I E -bc 6 54A 0 -29,-2.6 -27,-3.2 -2,-0.4 2,-0.6 -0.970 11.1-159.2-119.6 114.3 4.4 -2.1 24.0 35 59 A F E +bc 7 55A 6 19,-2.7 21,-2.5 -2,-0.5 -27,-0.2 -0.849 21.1 166.3 -96.6 116.7 4.5 -3.3 20.4 36 60 A G E +b 8 0A 1 -29,-3.5 -27,-2.4 -2,-0.6 2,-0.7 -0.507 25.0 143.1-120.3 62.0 3.3 -0.9 17.7 37 61 A L E > -b 9 0A 16 3,-0.3 3,-1.2 -29,-0.2 -29,-0.1 -0.875 31.1-168.9-106.2 102.4 4.6 -2.7 14.7 38 62 A S T 3 S+ 0 0 66 -29,-1.6 -1,-0.1 -2,-0.7 -27,-0.1 0.815 86.0 43.5 -61.9 -33.8 2.2 -2.4 11.7 39 63 A R T 3 S+ 0 0 57 -28,-0.5 2,-0.4 -30,-0.4 -1,-0.3 0.475 107.2 67.0 -94.7 -2.0 3.9 -5.0 9.6 40 64 A F < - 0 0 24 -3,-1.2 2,-0.6 2,-0.0 -3,-0.3 -0.967 54.6-164.6-128.3 127.1 4.5 -7.7 12.2 41 65 A K - 0 0 138 -2,-0.4 3,-0.1 179,-0.2 181,-0.0 -0.945 23.5-136.4-105.9 115.4 2.3 -9.9 14.3 42 66 A I - 0 0 2 -2,-0.6 5,-0.1 1,-0.1 178,-0.1 -0.566 35.5-108.6 -62.0 118.4 4.0 -11.5 17.3 43 67 A P >> - 0 0 32 0, 0.0 4,-2.3 0, 0.0 3,-1.7 -0.199 19.0-122.8 -54.9 143.7 2.8 -15.1 17.3 44 68 A D H 3> S+ 0 0 110 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.841 110.2 60.4 -54.7 -40.6 0.3 -16.1 20.1 45 69 A N H 34 S+ 0 0 106 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.611 110.5 42.5 -69.8 -11.8 2.6 -18.9 21.3 46 70 A I H X4 S+ 0 0 5 -3,-1.7 3,-1.7 2,-0.1 4,-0.4 0.815 109.8 55.7 -92.7 -46.4 5.3 -16.2 22.0 47 71 A I H >< S+ 0 0 32 -4,-2.3 3,-1.9 1,-0.3 -2,-0.2 0.890 101.8 59.5 -47.2 -45.2 2.8 -13.6 23.5 48 72 A T T 3< S+ 0 0 113 -4,-2.5 -1,-0.3 1,-0.3 -3,-0.1 0.621 96.2 61.5 -66.5 -15.2 1.7 -16.3 26.0 49 73 A Q T < S+ 0 0 93 -3,-1.7 2,-0.4 -5,-0.2 -1,-0.3 0.582 99.7 71.2 -81.8 -12.9 5.3 -16.6 27.4 50 74 A Y < - 0 0 13 -3,-1.9 3,-0.3 -4,-0.4 2,-0.3 -0.839 60.7-158.7-115.4 141.5 5.3 -12.9 28.4 51 75 A Q S S+ 0 0 110 -22,-2.8 3,-0.1 -2,-0.4 -18,-0.1 -0.767 81.8 27.9-103.9 160.4 3.6 -10.8 31.1 52 76 A N S S+ 0 0 63 -2,-0.3 -19,-2.5 1,-0.2 2,-0.5 0.836 84.2 146.2 57.0 35.3 3.1 -7.0 30.8 53 77 A I E +c 33 0A 26 -3,-0.3 2,-0.3 -21,-0.2 -1,-0.2 -0.910 22.9 178.1-105.5 127.1 3.1 -7.4 27.0 54 78 A H E -c 34 0A 22 -21,-2.9 -19,-2.7 -2,-0.5 2,-0.4 -0.858 18.0-149.2-129.9 158.9 0.9 -4.9 25.1 55 79 A F E -c 35 0A 78 -2,-0.3 2,-0.4 -21,-0.2 -19,-0.2 -0.992 11.2-174.7-134.1 141.2 -0.1 -4.0 21.6 56 80 A V - 0 0 7 -21,-2.5 2,-0.2 -2,-0.4 -2,-0.0 -0.997 21.1-126.9-137.2 137.9 -1.1 -0.7 20.0 57 81 A E - 0 0 144 -2,-0.4 7,-2.0 -21,-0.1 2,-0.4 -0.525 18.4-139.7 -77.2 149.1 -2.3 0.3 16.6 58 82 A L E +G 63 0B 25 5,-0.2 2,-0.3 -2,-0.2 34,-0.0 -0.905 22.1 176.6-104.6 138.4 -0.6 3.0 14.6 59 83 A K E > S+G 62 0B 137 3,-3.0 3,-0.6 -2,-0.4 -2,-0.0 -0.979 71.8 0.9-142.3 132.5 -2.7 5.4 12.6 60 84 A D T 3 S- 0 0 103 -2,-0.3 -1,-0.1 1,-0.2 0, 0.0 0.884 133.6 -56.1 54.1 43.2 -1.3 8.4 10.7 61 85 A N T 3 S+ 0 0 54 1,-0.1 -1,-0.2 31,-0.0 -3,-0.0 0.780 120.8 87.4 59.9 34.4 2.2 7.4 11.8 62 86 A R E < S-G 59 0B 56 -3,-0.6 -3,-3.0 31,-0.1 30,-0.2 -0.987 84.8 -93.6-155.1 151.7 1.5 7.4 15.5 63 87 A P E -G 58 0B 3 0, 0.0 -5,-0.2 0, 0.0 -27,-0.0 -0.368 47.7-121.8 -55.8 138.3 0.1 5.3 18.3 64 88 A T > - 0 0 47 -7,-2.0 3,-1.9 1,-0.1 4,-0.2 -0.189 36.1 -89.3 -73.8 177.2 -3.6 5.8 18.7 65 89 A E T >> S+ 0 0 143 1,-0.3 3,-1.2 2,-0.2 4,-0.6 0.563 115.8 88.1 -71.8 -3.3 -5.0 6.9 22.1 66 90 A A H 3> S+ 0 0 46 1,-0.2 4,-1.5 2,-0.2 3,-0.4 0.746 75.0 72.3 -56.3 -27.9 -5.2 3.3 23.0 67 91 A L H <> S+ 0 0 0 -3,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.869 89.3 58.4 -52.2 -41.5 -1.6 3.9 24.2 68 92 A F H <> S+ 0 0 44 -3,-1.2 4,-1.7 1,-0.2 -1,-0.2 0.829 101.6 53.1 -65.5 -34.9 -3.0 5.9 27.1 69 93 A T H X S+ 0 0 95 -4,-0.6 4,-0.6 -3,-0.4 -1,-0.2 0.894 110.4 47.9 -66.4 -42.6 -5.0 3.0 28.5 70 94 A I H >< S+ 0 0 15 -4,-1.5 3,-1.5 1,-0.2 4,-0.3 0.962 112.5 47.7 -61.3 -52.3 -2.0 0.7 28.5 71 95 A L H >< S+ 0 0 0 -4,-2.5 3,-1.7 1,-0.3 -2,-0.2 0.804 101.2 66.1 -62.2 -28.4 0.2 3.3 30.2 72 96 A D H 3< S+ 0 0 86 -4,-1.7 -1,-0.3 1,-0.3 -2,-0.2 0.732 87.3 69.9 -65.8 -23.1 -2.5 4.0 32.8 73 97 A Q T << S+ 0 0 114 -3,-1.5 -1,-0.3 -4,-0.6 -2,-0.2 0.658 91.3 65.0 -65.0 -19.7 -2.0 0.4 34.1 74 98 A Y < + 0 0 19 -3,-1.7 -1,-0.2 -4,-0.3 -72,-0.1 -0.804 65.3 175.2-111.3 88.1 1.4 1.5 35.4 75 99 A P + 0 0 112 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.392 51.6 70.6 -82.4 -0.3 0.6 4.1 38.2 76 100 A G S S- 0 0 41 1,-0.2 2,-0.3 30,-0.0 -2,-0.1 -0.194 103.9 -48.6 -98.1-166.7 4.1 4.8 39.6 77 101 A N - 0 0 94 -2,-0.1 -75,-1.6 30,-0.1 2,-0.4 -0.536 65.3-169.6 -62.1 123.6 7.1 6.7 38.2 78 102 A I E -ad 2 107A 2 28,-2.7 30,-2.6 -2,-0.3 2,-0.5 -0.959 17.1-159.5-126.2 140.3 7.7 5.3 34.7 79 103 A E E -ad 3 108A 70 -77,-2.6 -75,-2.5 -2,-0.4 2,-0.6 -0.974 18.2-138.8-118.6 127.7 10.6 5.8 32.3 80 104 A L E -ad 4 109A 0 28,-2.7 30,-2.1 -2,-0.5 31,-1.3 -0.771 10.9-165.0 -96.8 122.3 10.0 5.2 28.7 81 105 A N E -ad 5 111A 25 -77,-2.9 -75,-2.5 -2,-0.6 2,-0.5 -0.901 26.9-165.1 -99.0 101.1 12.6 3.3 26.6 82 106 A I E -ad 6 112A 0 29,-2.1 31,-2.7 -2,-0.8 2,-0.5 -0.795 19.0-165.3-107.9 127.7 11.4 4.2 23.1 83 107 A H E +ad 7 113A 1 -77,-3.0 -75,-2.2 -2,-0.5 2,-0.3 -0.934 24.5 176.0-108.6 129.1 12.3 2.6 19.7 84 108 A L E - d 0 114A 0 29,-2.8 31,-2.4 -2,-0.5 2,-0.4 -0.928 39.3-112.4-137.6 155.8 11.3 4.6 16.6 85 109 A N E - d 0 115A 0 -2,-0.3 31,-0.2 -77,-0.2 7,-0.2 -0.736 33.1-141.4 -77.5 126.9 11.4 4.9 12.9 86 110 A I S > S+ 0 0 0 29,-2.7 3,-2.0 -2,-0.4 4,-0.3 0.959 96.7 50.0 -61.1 -54.9 13.6 8.0 12.1 87 111 A A T 3 S+ 0 0 12 1,-0.3 3,-0.2 28,-0.2 -1,-0.2 0.861 123.2 34.3 -53.1 -36.2 11.6 9.5 9.1 88 112 A H T 3> S+ 0 0 45 1,-0.2 4,-2.3 2,-0.1 -1,-0.3 0.198 84.7 113.5-106.2 15.5 8.4 9.2 11.2 89 113 A S H <> S+ 0 0 0 -3,-2.0 4,-1.9 1,-0.2 5,-0.2 0.844 71.9 55.5 -59.2 -40.6 9.9 10.0 14.7 90 114 A V H > S+ 0 0 19 -4,-0.3 4,-0.5 -3,-0.2 -1,-0.2 0.906 115.1 37.6 -63.0 -45.0 8.2 13.3 15.2 91 115 A Q H >4 S+ 0 0 58 -3,-0.2 3,-0.7 2,-0.2 -1,-0.2 0.895 113.0 56.5 -72.1 -42.4 4.6 11.9 14.8 92 116 A L H 3< S+ 0 0 0 -4,-2.3 4,-0.4 1,-0.3 -2,-0.2 0.858 111.4 43.2 -61.5 -35.2 5.3 8.6 16.5 93 117 A I H 3X S+ 0 0 0 -4,-1.9 4,-2.7 -5,-0.2 3,-0.3 0.631 90.5 92.6 -84.8 -12.5 6.4 10.3 19.7 94 118 A R H S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.821 112.4 56.6 -70.7 -27.6 1.1 10.9 21.8 96 120 A I H > S+ 0 0 0 -4,-0.4 4,-2.6 -3,-0.3 -2,-0.2 0.937 108.5 46.8 -62.6 -47.0 3.9 9.9 24.1 97 121 A L H X S+ 0 0 13 -4,-2.7 4,-2.2 2,-0.2 -1,-0.2 0.882 110.5 52.8 -62.9 -39.0 4.7 13.6 24.7 98 122 A A H X S+ 0 0 52 -4,-2.0 4,-1.5 -5,-0.2 -1,-0.2 0.913 110.4 47.2 -63.2 -44.9 1.0 14.3 25.2 99 123 A Y H X S+ 0 0 4 -4,-2.4 4,-1.4 2,-0.2 3,-0.3 0.926 110.0 53.2 -60.3 -46.3 0.8 11.6 27.9 100 124 A R H < S+ 0 0 48 -4,-2.6 3,-0.4 1,-0.2 7,-0.3 0.909 106.0 54.1 -56.2 -43.2 4.0 12.9 29.5 101 125 A F H >< S+ 0 0 151 -4,-2.2 3,-0.7 1,-0.2 -1,-0.2 0.860 108.6 48.5 -57.4 -39.9 2.4 16.4 29.7 102 126 A K H 3< S+ 0 0 158 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.738 124.6 30.6 -73.9 -24.4 -0.7 15.0 31.5 103 127 A H T >X S+ 0 0 44 -4,-1.4 4,-2.5 -3,-0.4 3,-1.8 -0.339 73.7 150.1-129.7 50.3 1.5 13.0 34.0 104 128 A L T <4 + 0 0 108 -3,-0.7 -1,-0.1 1,-0.3 -2,-0.1 0.746 69.3 57.5 -62.6 -27.1 4.5 15.3 34.2 105 129 A D T 34 S+ 0 0 102 1,-0.1 -1,-0.3 -3,-0.1 3,-0.1 0.669 121.2 22.4 -75.1 -21.4 5.3 14.3 37.8 106 130 A R T <4 S+ 0 0 41 -3,-1.8 -28,-2.7 -6,-0.2 2,-0.5 0.620 105.9 77.2-122.5 -20.6 5.6 10.6 37.1 107 131 A V E < +d 78 0A 5 -4,-2.5 2,-0.3 -7,-0.3 -28,-0.2 -0.848 50.1 166.4-105.8 123.4 6.4 10.0 33.4 108 132 A S E -d 79 0A 50 -30,-2.6 -28,-2.7 -2,-0.5 2,-0.7 -0.910 37.0-119.8-127.3 159.3 9.9 10.5 31.9 109 133 A I E -d 80 0A 17 -2,-0.3 -28,-0.2 -30,-0.2 3,-0.1 -0.890 24.6-173.6 -97.1 117.8 11.6 9.7 28.6 110 134 A Q E - 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0 0 105 1,-0.2 4,-2.3 -2,-0.1 3,-0.2 -0.727 39.3-169.5 -78.1 92.1 23.6 25.6 5.3 133 157 A I H > S+ 0 0 5 -2,-1.4 4,-2.2 53,-0.3 -1,-0.2 0.873 80.7 55.2 -59.2 -41.9 23.4 22.3 7.2 134 158 A S H > S+ 0 0 46 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.936 111.3 45.6 -55.8 -46.7 24.9 23.7 10.4 135 159 A A H > S+ 0 0 43 -3,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.887 109.3 55.2 -62.2 -41.7 22.3 26.5 10.5 136 160 A E H X S+ 0 0 44 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.886 107.0 51.4 -59.5 -39.6 19.5 24.0 9.7 137 161 A I H X S+ 0 0 7 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.941 109.2 48.8 -62.7 -49.8 20.5 21.9 12.8 138 162 A K H X S+ 0 0 113 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.883 113.9 46.6 -59.6 -41.1 20.5 24.9 15.1 139 163 A Q H X S+ 0 0 67 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.885 111.1 51.4 -67.0 -41.1 17.0 26.0 13.9 140 164 A A H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.894 107.1 54.2 -64.6 -40.5 15.7 22.4 14.2 141 165 A E H X S+ 0 0 61 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.905 109.7 47.6 -56.1 -45.0 16.9 22.2 17.8 142 166 A K H X S+ 0 0 142 -4,-1.5 4,-1.7 1,-0.2 -2,-0.2 0.908 113.5 46.7 -62.9 -45.2 15.0 25.4 18.6 143 167 A Q H X S+ 0 0 25 -4,-2.2 4,-1.7 2,-0.2 11,-0.3 0.779 109.1 54.8 -72.3 -27.4 11.8 24.2 17.0 144 168 A L H X S+ 0 0 1 -4,-2.4 4,-3.1 2,-0.2 5,-0.2 0.922 104.5 55.1 -65.7 -44.7 12.2 20.8 18.7 145 169 A S H X S+ 0 0 59 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.910 107.4 49.5 -51.5 -47.5 12.3 22.7 22.0 146 170 A H H X S+ 0 0 101 -4,-1.7 4,-2.5 2,-0.2 6,-0.6 0.890 110.7 50.4 -59.3 -43.2 9.0 24.4 21.1 147 171 A Y H X S+ 0 0 1 -4,-1.7 4,-3.0 2,-0.2 -2,-0.2 0.952 112.8 46.0 -57.6 -52.1 7.5 21.0 20.3 148 172 A L H < S+ 0 0 40 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.870 118.3 42.5 -62.4 -37.9 8.7 19.5 23.6 149 173 A L H < S+ 0 0 134 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.809 132.7 17.6 -79.5 -30.2 7.4 22.6 25.6 150 174 A T H < S- 0 0 67 -4,-2.5 -3,-0.2 2,-0.2 -2,-0.2 0.617 90.8-122.9-116.8 -20.4 4.1 23.1 23.8 151 175 A G S < S+ 0 0 39 -4,-3.0 2,-0.4 -5,-0.4 -4,-0.2 0.402 70.5 131.2 82.5 0.1 3.2 19.8 22.0 152 176 A K - 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f 0 200A 0 24,-2.6 26,-2.6 -2,-0.6 3,-0.3 -0.720 26.8-147.9 -97.8 137.7 21.6 3.9 10.1 176 200 A L S S+ 0 0 6 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.851 100.0 25.6 -60.1 -37.6 21.1 1.8 7.0 177 201 A S + 0 0 11 1,-0.1 4,-0.5 2,-0.1 -1,-0.3 -0.909 52.9 168.5-134.2 108.6 24.1 3.7 5.5 178 202 A T S > S+ 0 0 23 -2,-0.4 4,-0.6 -3,-0.3 3,-0.5 0.759 84.3 67.9 -78.4 -27.3 26.9 5.2 7.7 179 203 A D H >> S+ 0 0 79 1,-0.2 4,-2.7 2,-0.2 3,-0.9 0.836 90.2 62.2 -57.2 -36.5 28.8 5.6 4.5 180 204 A Y H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.912 100.9 50.8 -57.5 -42.8 26.3 8.2 3.3 181 205 A F H 34 S+ 0 0 1 -4,-0.5 -1,-0.3 -3,-0.5 10,-0.2 0.635 115.6 44.4 -73.4 -11.9 27.1 10.5 6.2 182 206 A E H << S+ 0 0 97 -3,-0.9 -2,-0.2 -4,-0.6 -1,-0.2 0.783 117.9 41.6 -91.9 -38.2 30.8 10.1 5.2 183 207 A K H < S+ 0 0 93 -4,-2.7 2,-1.3 1,-0.1 -2,-0.2 0.753 94.8 78.5 -90.1 -29.3 30.4 10.6 1.5 184 208 A A >< - 0 0 0 -4,-2.6 3,-2.0 -5,-0.2 4,-0.2 -0.714 64.2-169.5 -82.7 94.9 27.9 13.4 1.3 185 209 A E G > S+ 0 0 150 -2,-1.3 3,-1.9 1,-0.3 -1,-0.2 0.836 80.8 63.4 -60.6 -35.9 30.3 16.3 2.0 186 210 A F G 3 S+ 0 0 38 1,-0.3 -53,-0.3 2,-0.1 -1,-0.3 0.692 99.4 57.3 -59.1 -18.9 27.5 18.8 2.5 187 211 A L G X> S+ 0 0 0 -3,-2.0 4,-2.1 1,-0.2 3,-1.5 0.412 70.7 109.8 -93.8 2.6 26.4 16.7 5.5 188 212 A Q H <> S+ 0 0 84 -3,-1.9 4,-2.6 1,-0.3 5,-0.2 0.864 75.5 54.0 -46.8 -46.3 29.7 17.0 7.3 189 213 A P H 3> S+ 0 0 41 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.824 110.1 48.3 -59.5 -30.6 28.2 19.3 10.0 190 214 A L H <> S+ 0 0 0 -3,-1.5 4,-2.9 2,-0.2 -2,-0.2 0.897 110.3 49.9 -74.6 -43.6 25.5 16.7 10.7 191 215 A K H X S+ 0 0 59 -4,-2.1 4,-1.0 -10,-0.2 -3,-0.2 0.940 115.2 45.0 -54.8 -49.1 28.0 13.8 10.9 192 216 A E H < S+ 0 0 117 -4,-2.6 -2,-0.2 -5,-0.2 -1,-0.2 0.872 113.1 49.8 -67.2 -39.8 30.1 15.9 13.3 193 217 A Y H < S+ 0 0 45 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.926 106.0 55.2 -62.9 -47.1 27.0 16.9 15.4 194 218 A L H >< S+ 0 0 0 -4,-2.9 3,-2.8 1,-0.2 -1,-0.2 0.734 84.3 163.2 -64.0 -22.5 25.7 13.3 15.7 195 219 A A T 3< - 0 0 52 -4,-1.0 3,-0.3 1,-0.3 -1,-0.2 -0.116 68.0 -10.0 52.8-117.6 29.2 12.6 17.1 196 220 A E T 3 S+ 0 0 172 -3,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.157 111.6 97.4 -99.8 18.2 29.1 9.2 19.0 197 221 A N S < S+ 0 0 44 -3,-2.8 -24,-2.9 -25,-0.1 2,-0.3 0.261 75.2 62.0 -95.0 11.4 25.3 8.9 18.8 198 222 A Y E +f 173 0A 44 -3,-0.3 2,-0.3 -26,-0.2 -24,-0.2 -0.978 45.7 169.4-140.6 154.3 25.2 6.6 15.8 199 223 A Q E -f 174 0A 88 -26,-2.1 -24,-2.6 -2,-0.3 2,-0.2 -0.917 41.0 -93.1-144.3 167.7 26.2 3.2 14.4 200 224 A K E -f 175 0A 92 -2,-0.3 -24,-0.2 -26,-0.2 2,-0.2 -0.558 53.0 -88.2 -79.1 149.9 25.3 1.2 11.3 201 225 A M - 0 0 1 -26,-2.6 2,-1.0 -2,-0.2 -1,-0.1 -0.445 47.3-130.1 -52.8 125.9 22.4 -1.4 11.4 202 226 A D > + 0 0 74 1,-0.2 3,-1.1 -2,-0.2 4,-0.2 -0.747 31.7 175.9 -96.1 99.1 24.2 -4.5 12.6 203 227 A W T 3 S+ 0 0 30 -2,-1.0 4,-0.2 1,-0.2 3,-0.2 0.448 78.0 65.7 -81.6 -1.0 23.3 -7.4 10.2 204 228 A T T 3> S+ 0 0 64 1,-0.1 4,-0.8 2,-0.1 3,-0.3 0.441 74.0 92.6 -95.7 -3.5 25.7 -9.7 12.1 205 229 A A H X> S+ 0 0 9 -3,-1.1 3,-0.9 1,-0.2 4,-0.6 0.881 81.2 55.9 -56.9 -40.9 23.5 -9.5 15.3 206 230 A Y H >4 S+ 0 0 22 1,-0.2 3,-1.0 -4,-0.2 -1,-0.2 0.878 102.2 56.1 -58.7 -42.2 21.6 -12.6 14.2 207 231 A Q H 34 S+ 0 0 124 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.714 105.1 53.2 -63.6 -22.0 24.8 -14.6 14.0 208 232 A Q H << S+ 0 0 141 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.550 88.5 100.5 -94.6 -8.4 25.7 -13.7 17.6 209 233 A L S << S- 0 0 15 -3,-1.0 -185,-0.0 -4,-0.6 -3,-0.0 -0.330 82.4-103.7 -69.5 156.1 22.3 -15.0 19.0 210 234 A T > - 0 0 65 1,-0.1 4,-2.5 -2,-0.0 5,-0.2 -0.389 36.7-103.5 -70.7 159.2 22.1 -18.4 20.7 211 235 A P H > S+ 0 0 91 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.900 125.2 51.6 -48.8 -44.4 20.4 -21.2 18.6 212 236 A E H > S+ 0 0 141 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.874 110.8 46.7 -60.1 -42.1 17.3 -20.7 20.7 213 237 A Q H > S+ 0 0 34 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.839 108.5 55.9 -71.8 -34.8 17.2 -17.0 20.1 214 238 A Q H X S+ 0 0 50 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.930 109.5 45.8 -61.0 -46.7 17.8 -17.5 16.4 215 239 A A H X S+ 0 0 58 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.901 113.5 50.4 -61.4 -41.9 14.7 -19.7 16.2 216 240 A F H X S+ 0 0 19 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.932 111.7 47.8 -60.8 -49.2 12.8 -17.2 18.2 217 241 A Y H X S+ 0 0 2 -4,-3.1 4,-2.0 1,-0.2 5,-0.2 0.931 109.6 51.7 -58.7 -49.6 13.8 -14.4 15.9 218 242 A L H X>S+ 0 0 26 -4,-2.6 5,-2.0 1,-0.2 4,-0.8 0.850 107.8 53.5 -59.6 -34.3 12.9 -16.3 12.8 219 243 A T H ><5S+ 0 0 66 -4,-1.8 3,-0.5 1,-0.2 -1,-0.2 0.913 107.9 51.1 -66.0 -41.5 9.5 -17.0 14.2 220 244 A L H 3<5S+ 0 0 5 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.881 113.0 44.0 -61.1 -40.9 9.0 -13.2 14.8 221 245 A V H 3<5S- 0 0 3 -4,-2.0 91,-0.3 -181,-0.1 -1,-0.2 0.519 115.6-110.3 -88.8 -6.0 10.0 -12.2 11.2 222 246 A G T <<5 + 0 0 25 -4,-0.8 2,-0.2 -3,-0.5 -3,-0.2 0.609 65.0 148.8 89.5 13.0 7.9 -15.0 9.5 223 247 A F < + 0 0 15 -5,-2.0 -1,-0.3 -6,-0.2 2,-0.3 -0.567 20.4 173.5 -75.8 140.9 10.8 -17.1 8.3 224 248 A N > - 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