==== 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 26-SEP-06 2IHJ . COMPND 2 MOLECULE: ALPHA-2,3/2,6-SIALYLTRANSFERASE/SIALIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PASTEURELLA MULTOCIDA; . AUTHOR A.J.FISHER,L.NI . 378 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18076.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 254 67.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 59 15.6 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 . 19 5.0 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 1 3 1 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 . 1 0 3 3 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 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 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 0 170 0, 0.0 2,-0.3 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0 -22.4 12.0 2.6 40.3 2 26 A K E -a 78 0A 113 75,-0.9 77,-2.6 2,-0.0 2,-0.4 -0.992 360.0-140.7-148.6 132.4 10.9 0.6 37.3 3 27 A T E -a 79 0A 40 -2,-0.3 2,-0.4 75,-0.2 77,-0.2 -0.779 10.8-165.1 -94.8 136.8 11.7 0.6 33.6 4 28 A I E -a 80 0A 1 75,-2.5 77,-2.9 -2,-0.4 2,-0.4 -0.989 11.9-146.7-117.9 131.5 9.2 0.1 30.8 5 29 A T E -ab 81 33A 9 27,-2.4 29,-2.4 -2,-0.4 2,-0.4 -0.844 10.2-164.4-103.9 130.1 10.3 -0.7 27.2 6 30 A L E -ab 82 34A 2 75,-2.6 77,-2.5 -2,-0.4 2,-0.6 -0.952 6.3-166.5-118.7 130.6 8.5 0.5 24.0 7 31 A Y E +ab 83 35A 4 27,-2.7 29,-3.6 -2,-0.4 2,-0.4 -0.925 18.1 173.6-117.9 105.8 9.0 -0.9 20.5 8 32 A L E + b 0 36A 0 75,-1.9 77,-0.3 -2,-0.6 29,-0.2 -0.954 11.4 136.3-125.1 127.4 7.4 1.4 17.7 9 33 A D E - b 0 37A 0 27,-2.5 29,-1.7 -2,-0.4 30,-0.5 -0.799 30.4-167.3-166.9 122.6 7.5 1.2 13.9 10 34 A P S S+ 0 0 23 0, 0.0 27,-0.1 0, 0.0 -1,-0.1 0.605 82.2 47.1 -78.9 -12.2 5.0 1.6 11.0 11 35 A A S S- 0 0 9 27,-0.1 28,-0.5 28,-0.0 -2,-0.1 0.124 89.8 -99.6-109.3-143.4 7.5 0.1 8.4 12 36 A S S > S+ 0 0 19 105,-0.3 4,-1.8 3,-0.1 106,-0.1 0.805 98.1 54.2-113.5 -52.4 9.9 -2.8 8.0 13 37 A L H > S+ 0 0 10 104,-0.6 4,-1.7 1,-0.2 5,-0.1 0.890 108.5 45.9 -67.1 -47.1 13.6 -2.0 8.8 14 38 A P H > S+ 0 0 0 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.922 113.1 52.5 -59.2 -41.6 13.3 -0.5 12.3 15 39 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.867 105.0 55.4 -60.6 -37.6 11.0 -3.3 13.4 16 40 A L H X S+ 0 0 1 -4,-1.8 4,-0.8 1,-0.2 -1,-0.2 0.919 111.2 44.0 -61.8 -44.9 13.5 -5.9 12.2 17 41 A N H X S+ 0 0 21 -4,-1.7 4,-1.4 1,-0.2 3,-0.5 0.893 112.2 53.0 -63.2 -43.8 16.2 -4.3 14.4 18 42 A Q H X S+ 0 0 1 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.831 102.6 56.8 -65.0 -36.0 13.8 -4.0 17.4 19 43 A L H X S+ 0 0 0 -4,-2.1 4,-1.5 1,-0.2 -1,-0.2 0.759 104.7 54.6 -67.8 -25.0 12.8 -7.7 17.3 20 44 A M H X S+ 0 0 15 -4,-0.8 4,-2.2 -3,-0.5 -2,-0.2 0.878 105.7 51.4 -69.9 -41.5 16.6 -8.5 17.6 21 45 A D H X S+ 0 0 38 -4,-1.4 4,-1.5 1,-0.2 -2,-0.2 0.920 109.2 50.6 -60.8 -44.8 16.8 -6.3 20.8 22 46 A F H < S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.887 109.2 51.7 -59.2 -42.4 13.8 -8.2 22.2 23 47 A T H >< S+ 0 0 0 -4,-1.5 3,-1.4 1,-0.2 -2,-0.2 0.912 107.0 52.4 -61.7 -44.9 15.5 -11.5 21.5 24 48 A Q H 3< S+ 0 0 96 -4,-2.2 3,-0.3 1,-0.3 -1,-0.2 0.829 117.0 39.9 -59.5 -32.6 18.7 -10.4 23.3 25 49 A N T >< S+ 0 0 86 -4,-1.5 3,-0.9 1,-0.2 -1,-0.3 0.154 81.6 115.1-102.1 18.4 16.7 -9.5 26.4 26 50 A N T < + 0 0 12 -3,-1.4 -1,-0.2 1,-0.2 -2,-0.1 0.539 56.3 74.3 -76.2 -8.2 14.2 -12.5 26.3 27 51 A E T 3 S+ 0 0 140 -3,-0.3 2,-0.7 -4,-0.1 -1,-0.2 0.853 78.1 81.2 -71.9 -35.9 15.3 -14.2 29.6 28 52 A D < - 0 0 80 -3,-0.9 3,-0.1 1,-0.1 -1,-0.0 -0.643 59.8-178.4 -72.1 110.8 13.5 -11.6 31.8 29 53 A K S S+ 0 0 70 -2,-0.7 22,-2.7 1,-0.2 -1,-0.1 0.545 73.2 46.3 -92.0 -10.0 9.9 -12.7 31.7 30 54 A T S S+ 0 0 74 20,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.431 74.4 121.3-115.4 -2.3 8.3 -9.9 33.8 31 55 A H S S- 0 0 40 -3,-0.1 2,-0.2 1,-0.1 -27,-0.1 -0.491 72.0-111.7 -63.2 122.8 9.9 -6.8 32.3 32 56 A P + 0 0 9 0, 0.0 -27,-2.4 0, 0.0 2,-0.3 -0.406 43.2 179.3 -62.7 126.4 7.0 -4.5 31.1 33 57 A R E -bc 5 53A 4 19,-2.2 21,-2.5 -29,-0.2 2,-0.5 -0.992 18.5-162.0-133.3 139.7 7.0 -4.3 27.2 34 58 A I E -bc 6 54A 0 -29,-2.4 -27,-2.7 -2,-0.3 2,-0.5 -0.966 11.9-157.3-124.4 113.2 4.7 -2.4 24.8 35 59 A F E +bc 7 55A 7 19,-2.8 21,-2.3 -2,-0.5 -27,-0.2 -0.805 20.8 167.1 -96.8 120.5 4.7 -3.5 21.0 36 60 A G E +b 8 0A 0 -29,-3.6 -27,-2.5 -2,-0.5 2,-0.6 -0.510 23.9 143.0-125.2 64.2 3.6 -1.1 18.2 37 61 A L E > -b 9 0A 20 3,-0.2 3,-0.9 -29,-0.2 -29,-0.1 -0.884 30.1-169.2-111.8 104.3 4.8 -2.8 15.0 38 62 A S T 3 S+ 0 0 72 -29,-1.7 -1,-0.1 -2,-0.6 -26,-0.1 0.794 87.0 42.2 -60.7 -34.2 2.4 -2.5 12.1 39 63 A R T 3 S+ 0 0 72 -28,-0.5 2,-0.4 -30,-0.5 -1,-0.2 0.456 107.9 66.2 -98.0 -1.5 4.0 -5.1 9.8 40 64 A F < - 0 0 30 -3,-0.9 2,-0.6 2,-0.0 -3,-0.2 -0.977 55.2-164.0-129.9 131.5 4.7 -7.8 12.5 41 65 A K - 0 0 174 -2,-0.4 3,-0.1 179,-0.2 -3,-0.0 -0.954 23.0-135.2-111.6 114.8 2.4 -10.0 14.5 42 66 A I - 0 0 7 -2,-0.6 178,-0.1 1,-0.1 5,-0.1 -0.554 33.6-109.6 -66.7 122.5 4.1 -11.7 17.5 43 67 A P >> - 0 0 34 0, 0.0 4,-1.8 0, 0.0 3,-1.3 -0.208 19.6-122.4 -57.4 145.8 3.0 -15.4 17.6 44 68 A D H 3> S+ 0 0 113 1,-0.3 4,-2.1 2,-0.2 -2,-0.1 0.843 107.8 58.7 -59.3 -40.3 0.6 -16.5 20.4 45 69 A N H 34 S+ 0 0 111 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.582 108.9 46.4 -73.4 -9.6 2.8 -19.2 21.8 46 70 A I H X4 S+ 0 0 7 -3,-1.3 3,-1.3 2,-0.1 4,-0.3 0.815 108.5 55.5 -87.9 -45.2 5.6 -16.6 22.4 47 71 A I H >< S+ 0 0 41 -4,-1.8 3,-1.8 1,-0.3 -2,-0.2 0.874 100.4 59.6 -51.8 -44.4 3.1 -14.1 24.0 48 72 A T T 3< S+ 0 0 115 -4,-2.1 -1,-0.3 1,-0.3 -3,-0.1 0.681 95.2 64.3 -62.9 -20.5 1.9 -16.7 26.6 49 73 A Q T < S+ 0 0 102 -3,-1.3 2,-0.3 -4,-0.1 -1,-0.3 0.605 97.7 70.8 -76.6 -12.9 5.5 -17.0 28.0 50 74 A Y < - 0 0 14 -3,-1.8 2,-0.3 -4,-0.3 3,-0.3 -0.822 61.6-154.3-117.1 143.9 5.6 -13.4 29.1 51 75 A Q S S+ 0 0 128 -22,-2.7 -18,-0.1 -2,-0.3 -2,-0.0 -0.789 81.8 25.4-104.7 157.7 3.9 -11.3 31.8 52 76 A N S S+ 0 0 70 -2,-0.3 -19,-2.2 1,-0.2 2,-0.4 0.865 83.9 147.9 55.9 41.0 3.4 -7.5 31.5 53 77 A I E -c 33 0A 27 -3,-0.3 2,-0.3 -21,-0.2 -1,-0.2 -0.919 22.0-179.2-108.4 131.0 3.3 -7.7 27.7 54 78 A H E -c 34 0A 29 -21,-2.5 -19,-2.8 -2,-0.4 2,-0.3 -0.874 16.6-150.4-132.8 158.5 1.1 -5.2 25.8 55 79 A F E -c 35 0A 96 -2,-0.3 2,-0.3 -21,-0.2 -19,-0.2 -0.983 11.0-175.5-133.3 142.9 0.1 -4.2 22.2 56 80 A V - 0 0 11 -21,-2.3 2,-0.2 -2,-0.3 -19,-0.0 -0.999 20.7-126.4-140.6 138.0 -1.0 -0.9 20.6 57 81 A E - 0 0 153 -2,-0.3 7,-1.8 -21,-0.1 2,-0.4 -0.491 18.8-138.6 -76.9 150.5 -2.2 0.1 17.1 58 82 A L E +G 63 0B 28 5,-0.2 2,-0.3 -2,-0.2 34,-0.0 -0.926 21.2 177.5-107.5 137.5 -0.6 2.9 15.1 59 83 A K E > S-G 62 0B 144 3,-2.6 3,-0.6 -2,-0.4 -2,-0.0 -0.991 72.0 -2.0-140.0 133.4 -2.7 5.5 13.1 60 84 A D T 3 S- 0 0 112 -2,-0.3 -1,-0.1 1,-0.2 0, 0.0 0.878 132.4 -56.1 50.2 44.3 -1.3 8.4 11.2 61 85 A N T 3 S+ 0 0 59 1,-0.2 -1,-0.2 31,-0.0 -3,-0.0 0.772 120.4 90.4 62.2 33.4 2.3 7.4 12.3 62 86 A R E < S-G 59 0B 60 -3,-0.6 -3,-2.6 31,-0.1 30,-0.2 -0.993 82.4 -97.4-152.1 146.8 1.5 7.5 16.0 63 87 A P E -G 58 0B 5 0, 0.0 -5,-0.2 0, 0.0 2,-0.1 -0.372 47.8-119.4 -58.2 143.7 0.3 5.2 18.9 64 88 A T > - 0 0 27 -7,-1.8 3,-2.3 1,-0.1 4,-0.2 -0.264 33.4 -87.1 -78.6 174.0 -3.5 5.6 19.5 65 89 A E T >> S+ 0 0 141 1,-0.3 3,-1.1 2,-0.2 4,-0.6 0.607 115.8 83.4 -55.8 -18.5 -5.2 6.7 22.8 66 90 A A H 3> S+ 0 0 48 1,-0.2 4,-1.3 2,-0.2 -1,-0.3 0.693 75.4 73.1 -60.7 -21.3 -5.1 3.0 23.9 67 91 A L H <> S+ 0 0 0 -3,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.883 90.6 56.6 -57.3 -41.3 -1.5 3.7 25.0 68 92 A F H <> S+ 0 0 56 -3,-1.1 4,-1.9 1,-0.2 -1,-0.2 0.833 102.0 54.8 -64.8 -35.1 -2.8 5.7 28.0 69 93 A T H < S+ 0 0 96 -4,-0.6 4,-0.4 2,-0.2 -1,-0.2 0.885 109.3 48.5 -63.9 -40.5 -4.9 2.8 29.3 70 94 A I H >< S+ 0 0 16 -4,-1.3 3,-1.4 1,-0.2 -2,-0.2 0.948 111.6 48.0 -63.9 -51.7 -1.8 0.6 29.3 71 95 A L H >< S+ 0 0 2 -4,-2.2 3,-1.9 1,-0.3 -2,-0.2 0.819 99.2 67.6 -62.7 -32.8 0.4 3.1 31.2 72 96 A D T 3< S+ 0 0 95 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.711 88.0 69.6 -58.9 -21.4 -2.3 3.8 33.8 73 97 A Q T < S+ 0 0 120 -3,-1.4 -1,-0.3 -4,-0.4 -2,-0.2 0.598 90.0 65.7 -72.6 -13.8 -1.7 0.2 35.0 74 98 A Y < + 0 0 16 -3,-1.9 -1,-0.2 -4,-0.2 4,-0.1 -0.820 60.6 171.0-114.0 89.7 1.7 1.2 36.4 75 99 A P + 0 0 110 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.466 51.0 78.4 -84.2 -4.4 1.1 3.7 39.3 76 100 A G S S- 0 0 41 1,-0.2 2,-0.4 30,-0.0 -2,-0.1 -0.112 102.1 -57.0 -88.6-170.5 4.7 3.9 40.6 77 101 A N - 0 0 74 30,-0.1 -75,-0.9 -2,-0.0 2,-0.4 -0.614 64.3-169.7 -69.9 122.8 7.7 5.9 39.4 78 102 A I E -ad 2 107A 3 28,-2.3 30,-2.1 -2,-0.4 2,-0.4 -0.949 18.1-159.0-124.5 139.9 8.4 4.7 35.8 79 103 A E E -ad 3 108A 73 -77,-2.6 -75,-2.5 -2,-0.4 2,-0.5 -0.968 19.8-136.7-116.4 129.8 11.3 5.3 33.4 80 104 A L E -ad 4 109A 2 28,-2.6 30,-2.0 -2,-0.4 31,-1.4 -0.783 12.4-166.4-100.1 123.0 10.7 4.9 29.6 81 105 A N E -ad 5 111A 26 -77,-2.9 -75,-2.6 -2,-0.5 2,-0.4 -0.891 24.5-164.9-103.5 101.3 13.1 3.0 27.3 82 106 A I E -ad 6 112A 0 29,-2.2 31,-2.7 -2,-0.7 2,-0.4 -0.786 18.6-167.5-108.2 127.4 11.9 4.0 23.8 83 107 A H E +ad 7 113A 1 -77,-2.5 -75,-1.9 -2,-0.4 2,-0.3 -0.948 24.3 176.2-109.8 130.0 12.7 2.5 20.4 84 108 A L E - d 0 114A 0 29,-2.5 31,-2.4 -2,-0.4 2,-0.4 -0.935 38.6-110.7-140.3 151.9 11.7 4.5 17.2 85 109 A N E - d 0 115A 0 -77,-0.3 31,-0.2 -2,-0.3 7,-0.2 -0.688 33.0-142.3 -71.4 124.9 11.6 4.9 13.4 86 110 A I S > S+ 0 0 0 29,-2.6 3,-1.6 -2,-0.4 4,-0.3 0.946 95.9 48.1 -59.7 -54.8 13.9 8.0 12.5 87 111 A A T 3 S+ 0 0 11 1,-0.3 3,-0.2 28,-0.2 -1,-0.2 0.828 123.3 35.3 -57.4 -33.3 11.9 9.5 9.6 88 112 A H T 3> S+ 0 0 46 1,-0.1 4,-2.2 2,-0.1 -1,-0.3 0.197 84.4 114.6-106.5 14.8 8.7 9.3 11.7 89 113 A S H <> S+ 0 0 1 -3,-1.6 4,-1.7 1,-0.2 5,-0.2 0.825 71.1 55.3 -57.2 -40.8 10.2 10.0 15.2 90 114 A V H > S+ 0 0 22 -4,-0.3 4,-0.5 -3,-0.2 -1,-0.2 0.919 114.9 37.9 -63.3 -45.8 8.5 13.3 15.9 91 115 A Q H >4 S+ 0 0 55 -3,-0.3 3,-0.6 1,-0.2 -2,-0.2 0.871 112.4 57.5 -71.4 -39.1 4.9 11.9 15.4 92 116 A L H 3< S+ 0 0 0 -4,-2.2 4,-0.3 1,-0.2 -2,-0.2 0.846 109.8 43.7 -65.7 -33.6 5.6 8.5 17.1 93 117 A I H 3X S+ 0 0 0 -4,-1.7 4,-2.2 -5,-0.2 3,-0.4 0.606 89.6 94.6 -83.7 -13.5 6.8 10.2 20.4 94 118 A R H S+ 0 0 12 0, 0.0 4,-1.7 0, 0.0 -1,-0.2 0.799 112.1 57.2 -68.7 -28.2 1.4 10.7 22.6 96 120 A I H > S+ 0 0 2 -3,-0.4 4,-2.0 -4,-0.3 -2,-0.2 0.909 107.4 47.2 -64.3 -44.1 4.2 9.7 25.0 97 121 A L H X S+ 0 0 6 -4,-2.2 4,-1.9 1,-0.2 -1,-0.2 0.879 109.1 55.0 -66.3 -38.8 5.1 13.3 25.6 98 122 A A H X S+ 0 0 44 -4,-1.8 4,-1.0 -5,-0.2 -1,-0.2 0.888 108.1 48.3 -58.7 -43.4 1.4 14.2 26.2 99 123 A Y H X S+ 0 0 2 -4,-1.7 4,-1.1 1,-0.2 3,-0.4 0.901 108.0 55.1 -64.7 -42.2 1.1 11.4 28.9 100 124 A R H >< S+ 0 0 59 -4,-2.0 3,-0.5 1,-0.2 7,-0.2 0.885 101.3 59.1 -56.4 -43.5 4.3 12.7 30.6 101 125 A F H >< S+ 0 0 89 -4,-1.9 3,-0.6 1,-0.2 -1,-0.2 0.858 107.6 46.4 -50.6 -41.8 2.8 16.2 30.9 102 126 A K H 3< S+ 0 0 132 -4,-1.0 -1,-0.2 -3,-0.4 -2,-0.2 0.721 121.7 34.5 -78.1 -23.3 -0.1 14.8 32.9 103 127 A H T XX + 0 0 51 -4,-1.1 4,-2.4 -3,-0.5 3,-1.3 -0.350 68.7 148.5-130.4 51.6 2.1 12.7 35.3 104 128 A L T <4 + 0 0 111 -3,-0.6 -1,-0.1 1,-0.3 -2,-0.1 0.774 68.5 60.1 -59.9 -32.4 5.2 14.9 35.7 105 129 A D T 34 S+ 0 0 167 1,-0.1 -1,-0.3 -3,-0.1 -2,-0.1 0.750 121.6 18.5 -68.4 -26.5 5.9 13.7 39.2 106 130 A R T <4 S+ 0 0 44 -3,-1.3 -28,-2.3 -6,-0.1 2,-0.5 0.636 106.3 78.4-122.6 -22.4 6.3 10.0 38.4 107 131 A V E < +d 78 0A 6 -4,-2.4 2,-0.3 -7,-0.2 -28,-0.2 -0.836 50.3 165.1-102.8 125.7 7.0 9.5 34.6 108 132 A S E -d 79 0A 52 -30,-2.1 -28,-2.6 -2,-0.5 2,-0.6 -0.953 37.0-118.5-134.1 156.8 10.4 10.1 33.1 109 133 A I E -d 80 0A 17 -2,-0.3 -28,-0.1 -30,-0.2 3,-0.1 -0.854 24.3-176.0 -96.7 119.5 12.2 9.3 29.8 110 134 A Q E - 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0 0 105 -2,-0.2 4,-2.0 1,-0.2 3,-0.4 -0.698 37.1-171.0 -78.2 92.7 24.2 25.7 5.8 133 157 A I H > S+ 0 0 4 -2,-1.3 4,-1.9 53,-0.3 -1,-0.2 0.823 78.5 57.7 -61.6 -37.6 23.9 22.5 7.9 134 158 A S H > S+ 0 0 49 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.912 110.3 44.2 -58.0 -45.7 25.5 23.9 11.0 135 159 A A H > S+ 0 0 45 -3,-0.4 4,-1.9 1,-0.2 -2,-0.2 0.873 108.7 57.3 -66.3 -40.7 22.8 26.7 11.2 136 160 A E H X S+ 0 0 46 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.882 105.6 51.9 -57.1 -40.4 20.0 24.2 10.5 137 161 A I H X S+ 0 0 9 -4,-1.9 4,-2.2 2,-0.2 -1,-0.2 0.916 107.9 49.3 -63.3 -47.8 21.1 22.1 13.5 138 162 A K H X S+ 0 0 141 -4,-1.4 4,-1.6 1,-0.2 -1,-0.2 0.891 113.3 47.6 -61.9 -40.4 21.0 25.1 16.0 139 163 A Q H X S+ 0 0 67 -4,-1.9 4,-2.0 2,-0.2 -1,-0.2 0.862 110.0 51.8 -67.4 -39.7 17.5 26.1 14.8 140 164 A A H X S+ 0 0 3 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.874 107.2 53.8 -65.1 -38.2 16.2 22.6 15.0 141 165 A E H X S+ 0 0 60 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.898 109.2 48.7 -60.5 -44.7 17.5 22.3 18.6 142 166 A K H X S+ 0 0 122 -4,-1.6 4,-1.5 2,-0.2 -2,-0.2 0.895 112.8 47.1 -59.0 -46.0 15.6 25.5 19.5 143 167 A Q H X S+ 0 0 22 -4,-2.0 4,-1.6 2,-0.2 11,-0.2 0.799 108.2 55.2 -73.8 -29.4 12.4 24.3 17.9 144 168 A L H X S+ 0 0 4 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.912 104.1 55.5 -64.6 -43.1 12.7 20.8 19.6 145 169 A S H X S+ 0 0 59 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.906 106.2 51.1 -54.2 -43.8 12.9 22.7 23.0 146 170 A H H X S+ 0 0 103 -4,-1.5 4,-2.3 2,-0.2 6,-0.5 0.878 109.3 50.6 -61.4 -41.0 9.5 24.4 22.1 147 171 A Y H X S+ 0 0 1 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.941 111.9 46.8 -60.1 -49.4 7.9 21.0 21.3 148 172 A L H < S+ 0 0 32 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.834 119.1 40.9 -65.4 -32.9 9.1 19.5 24.7 149 173 A L H < S+ 0 0 130 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.785 132.3 19.0 -85.3 -30.4 7.9 22.6 26.7 150 174 A T H < S- 0 0 63 -4,-2.3 -3,-0.2 2,-0.2 -2,-0.2 0.640 90.5-124.8-116.0 -23.0 4.6 23.2 24.9 151 175 A G < + 0 0 28 -4,-2.5 2,-0.3 -5,-0.5 -4,-0.2 0.449 68.5 125.8 86.2 2.3 3.6 20.0 23.0 152 176 A K - 0 0 150 -6,-0.5 2,-0.5 2,-0.1 -1,-0.3 -0.777 52.6-139.0-101.1 140.0 3.2 21.9 19.7 153 177 A I + 0 0 62 -2,-0.3 2,-0.2 -3,-0.1 -9,-0.1 -0.855 38.0 140.9-103.9 121.9 5.1 20.8 16.5 154 178 A K + 0 0 136 -2,-0.5 2,-0.4 -11,-0.2 -8,-0.1 -0.712 16.1 171.6-160.0 104.6 6.6 23.4 14.1 155 179 A F - 0 0 26 -2,-0.2 -15,-0.1 1,-0.1 4,-0.1 -0.973 28.0-156.3-121.1 126.0 10.0 22.8 12.3 156 180 A D S S+ 0 0 87 -2,-0.4 -1,-0.1 1,-0.3 -16,-0.0 0.810 100.6 31.1 -62.9 -31.0 11.5 25.0 9.6 157 181 A N > - 0 0 7 -21,-0.1 4,-2.0 1,-0.1 -1,-0.3 -0.783 67.1-180.0-133.0 86.7 13.5 21.9 8.5 158 182 A P H > S+ 0 0 83 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.798 83.3 55.5 -57.2 -32.4 11.6 18.6 9.2 159 183 A T H >4 S+ 0 0 15 2,-0.2 3,-1.1 1,-0.2 4,-0.1 0.963 110.6 40.4 -64.6 -55.9 14.5 16.6 7.8 160 184 A I H >4 S+ 0 0 0 1,-0.2 3,-1.9 2,-0.2 -1,-0.2 0.814 103.3 71.1 -65.3 -30.4 17.3 17.9 10.1 161 185 A A H >< S+ 0 0 3 -4,-2.0 3,-1.2 1,-0.3 -1,-0.2 0.767 84.2 70.3 -55.4 -30.3 14.9 17.9 13.1 162 186 A R T << S+ 0 0 29 -3,-1.1 -1,-0.3 -4,-0.6 3,-0.2 0.618 98.8 49.8 -60.0 -16.4 15.1 14.0 13.1 163 187 A Y T < S+ 0 0 0 -3,-1.9 3,-0.2 -4,-0.1 -1,-0.2 0.230 88.7 76.4-114.9 11.0 18.8 14.2 14.3 164 188 A V X + 0 0 0 -3,-1.2 3,-1.6 1,-0.2 -1,-0.1 0.238 51.4 113.3-113.9 17.0 18.8 16.6 17.3 165 189 A W G >> + 0 0 1 1,-0.3 4,-2.1 -3,-0.2 3,-1.9 0.740 63.2 75.2 -59.5 -25.9 17.3 14.4 20.1 166 190 A Q G 34 S+ 0 0 53 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.711 80.4 71.5 -63.1 -21.0 20.7 14.3 22.1 167 191 A S G <4 S+ 0 0 63 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.1 0.557 117.0 19.1 -69.7 -6.7 20.0 17.9 23.2 168 192 A A T <4 S+ 0 0 45 -3,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.594 126.5 27.3-131.9 -33.2 17.3 16.5 25.5 169 193 A F S < S- 0 0 14 -4,-2.1 2,-0.3 -57,-0.0 -1,-0.3 -0.935 80.8 -96.2-135.2 154.2 17.8 12.7 26.1 170 194 A P + 0 0 87 0, 0.0 -58,-2.2 0, 0.0 2,-0.3 -0.629 60.1 179.2 -63.8 129.3 20.5 10.0 26.1 171 195 A V E -e 112 0A 16 -2,-0.3 2,-0.3 -60,-0.2 -58,-0.2 -0.927 31.3-162.5-138.2 157.3 20.3 8.6 22.6 172 196 A K E -e 113 0A 61 -60,-1.4 -58,-2.7 -2,-0.3 2,-0.4 -0.960 14.5-153.8-140.9 126.6 21.8 6.0 20.2 173 197 A Y E -ef 114 198A 0 24,-2.8 26,-2.1 -2,-0.3 2,-0.5 -0.808 2.0-160.6-100.1 140.2 21.3 6.1 16.4 174 198 A H E -ef 115 199A 21 -60,-2.7 -58,-1.4 -2,-0.4 2,-0.3 -0.946 18.2-161.8-120.6 106.8 21.5 2.9 14.1 175 199 A F E - f 0 200A 0 24,-2.7 26,-2.5 -2,-0.5 3,-0.3 -0.689 27.4-148.4 -98.4 140.5 22.1 3.8 10.4 176 200 A L S S+ 0 0 8 -2,-0.3 2,-0.4 1,-0.3 -1,-0.1 0.835 99.3 24.7 -63.6 -36.3 21.6 1.9 7.2 177 201 A S > + 0 0 13 1,-0.1 4,-0.5 2,-0.0 -1,-0.3 -0.899 53.1 168.7-137.2 107.2 24.6 3.7 5.7 178 202 A T H > S+ 0 0 31 -2,-0.4 4,-0.6 -3,-0.3 3,-0.2 0.716 83.6 68.0 -79.9 -24.8 27.4 5.2 7.9 179 203 A D H >> S+ 0 0 91 1,-0.2 4,-2.8 2,-0.2 3,-0.6 0.823 90.5 61.1 -60.0 -35.3 29.3 5.7 4.6 180 204 A Y H 3> S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.905 100.2 53.7 -60.3 -42.4 26.8 8.3 3.5 181 205 A F H 3< S+ 0 0 2 -4,-0.5 -1,-0.2 -3,-0.2 10,-0.2 0.685 115.1 42.2 -68.3 -19.1 27.7 10.5 6.5 182 206 A E H << S+ 0 0 106 -3,-0.6 -2,-0.2 -4,-0.6 -1,-0.2 0.851 117.2 43.8 -85.9 -46.1 31.4 10.3 5.4 183 207 A K H < S+ 0 0 104 -4,-2.8 2,-1.3 1,-0.1 -2,-0.2 0.753 94.4 79.3 -79.9 -27.8 31.0 10.7 1.6 184 208 A A >< - 0 0 1 -4,-2.4 3,-2.0 -5,-0.2 4,-0.1 -0.699 64.6-169.1 -82.9 94.8 28.5 13.6 1.6 185 209 A E G > S+ 0 0 174 -2,-1.3 3,-1.9 1,-0.3 -1,-0.2 0.837 80.4 63.0 -58.5 -37.6 30.9 16.4 2.3 186 210 A F G 3 S+ 0 0 42 1,-0.3 -53,-0.3 2,-0.1 -1,-0.3 0.679 98.1 60.0 -59.4 -18.3 28.1 19.0 2.9 187 211 A L G X> + 0 0 0 -3,-2.0 4,-2.0 1,-0.2 3,-1.3 0.378 68.4 108.0 -94.1 5.0 27.0 16.9 5.9 188 212 A Q H <> S+ 0 0 87 -3,-1.9 4,-2.6 1,-0.3 5,-0.2 0.858 75.8 56.3 -51.1 -43.7 30.4 17.1 7.9 189 213 A P H 3> S+ 0 0 35 0, 0.0 4,-1.7 0, 0.0 -1,-0.3 0.819 109.0 47.9 -59.8 -29.8 28.9 19.4 10.6 190 214 A L H <> S+ 0 0 0 -3,-1.3 4,-2.4 2,-0.2 -2,-0.2 0.905 110.4 49.9 -74.7 -45.3 26.2 16.8 11.2 191 215 A K H X S+ 0 0 60 -4,-2.0 4,-1.0 -10,-0.2 -3,-0.1 0.930 113.5 47.5 -54.2 -48.2 28.7 13.9 11.5 192 216 A E H < S+ 0 0 135 -4,-2.6 3,-0.4 1,-0.2 -2,-0.2 0.904 110.9 50.9 -60.6 -47.0 30.7 16.0 13.9 193 217 A Y H < S+ 0 0 46 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.914 106.3 54.0 -56.6 -48.1 27.7 17.0 16.0 194 218 A L H >< S+ 0 0 0 -4,-2.4 3,-2.6 1,-0.2 -1,-0.2 0.730 80.7 161.8 -64.9 -24.9 26.5 13.3 16.4 195 219 A A T 3< - 0 0 57 -4,-1.0 3,-0.4 -3,-0.4 -1,-0.2 -0.122 70.0 -7.2 49.5-116.6 30.0 12.4 17.8 196 220 A E T 3 S+ 0 0 166 1,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.149 111.3 95.8 -95.7 17.4 29.8 9.0 19.6 197 221 A N S < S+ 0 0 47 -3,-2.6 -24,-2.8 -25,-0.1 2,-0.3 0.285 75.6 62.5 -94.7 10.9 26.0 8.7 19.4 198 222 A Y E +f 173 0A 48 -3,-0.4 2,-0.3 -26,-0.2 -24,-0.2 -0.961 46.0 170.5-139.7 155.8 25.8 6.5 16.3 199 223 A Q E -f 174 0A 80 -26,-2.1 -24,-2.7 -2,-0.3 2,-0.2 -0.946 39.0 -94.7-147.1 165.0 26.6 3.1 14.8 200 224 A K E -f 175 0A 94 -2,-0.3 -24,-0.2 -26,-0.2 2,-0.2 -0.548 54.0 -88.1 -78.1 151.4 25.8 1.1 11.6 201 225 A M - 0 0 1 -26,-2.5 2,-1.0 -2,-0.2 -1,-0.1 -0.452 47.3-129.4 -54.6 127.6 22.9 -1.5 11.7 202 226 A D > + 0 0 82 -2,-0.2 3,-1.1 1,-0.1 4,-0.2 -0.741 32.1 175.4 -96.8 97.9 24.7 -4.6 12.9 203 227 A W T 3 S+ 0 0 28 -2,-1.0 4,-0.2 1,-0.2 3,-0.2 0.424 76.2 66.3 -81.2 1.4 23.8 -7.5 10.5 204 228 A T T >> S+ 0 0 82 1,-0.1 4,-0.7 2,-0.1 3,-0.5 0.452 72.7 93.5 -98.1 -3.8 26.2 -9.9 12.4 205 229 A A H X> S+ 0 0 13 -3,-1.1 3,-1.1 1,-0.2 4,-0.7 0.868 78.8 58.4 -56.8 -42.2 24.1 -9.8 15.6 206 230 A Y H >4 S+ 0 0 20 1,-0.2 3,-0.9 -4,-0.2 -1,-0.2 0.873 101.3 56.4 -54.8 -41.7 22.1 -13.0 14.6 207 231 A Q H <4 S+ 0 0 109 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.711 103.5 54.3 -64.7 -23.7 25.4 -14.9 14.4 208 232 A Q H << S+ 0 0 162 -3,-1.1 -1,-0.2 -4,-0.7 -2,-0.2 0.576 88.7 97.2 -89.6 -12.3 26.3 -14.1 18.0 209 233 A L S << S- 0 0 18 -3,-0.9 -185,-0.0 -4,-0.7 -3,-0.0 -0.279 81.6-102.1 -70.7 161.0 23.0 -15.4 19.6 210 234 A T > - 0 0 73 1,-0.1 4,-2.4 -2,-0.0 5,-0.2 -0.390 37.2-102.5 -73.2 160.7 22.7 -18.9 21.1 211 235 A P H > S+ 0 0 110 0, 0.0 4,-1.8 0, 0.0 5,-0.2 0.888 124.5 51.6 -49.2 -43.4 21.0 -21.7 19.1 212 236 A E H > S+ 0 0 153 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.902 111.1 46.2 -62.1 -44.5 17.8 -21.2 21.2 213 237 A Q H > S+ 0 0 34 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.842 108.0 57.4 -67.6 -35.1 17.7 -17.4 20.6 214 238 A Q H X S+ 0 0 48 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.908 108.7 45.4 -62.3 -43.5 18.4 -17.9 16.8 215 239 A A H X S+ 0 0 59 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.894 111.0 54.1 -64.3 -43.1 15.2 -20.1 16.5 216 240 A F H X S+ 0 0 25 -4,-1.8 4,-1.5 1,-0.2 -2,-0.2 0.921 109.7 47.9 -53.9 -49.7 13.3 -17.6 18.6 217 241 A Y H X S+ 0 0 2 -4,-2.4 4,-1.6 1,-0.2 -2,-0.2 0.882 107.7 53.2 -63.0 -43.8 14.3 -14.8 16.2 218 242 A L H X>S+ 0 0 33 -4,-1.9 5,-1.7 1,-0.2 4,-0.6 0.850 107.6 53.1 -62.8 -34.0 13.4 -16.7 13.0 219 243 A T H ><5S+ 0 0 73 -4,-1.7 3,-0.5 1,-0.2 -1,-0.2 0.877 106.8 52.8 -65.0 -40.4 9.9 -17.4 14.4 220 244 A L H 3<5S+ 0 0 7 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.865 112.5 43.5 -62.7 -37.4 9.4 -13.6 15.0 221 245 A V H 3<5S- 0 0 4 -4,-1.6 91,-0.3 2,-0.1 -1,-0.2 0.443 113.8-109.5 -94.4 -2.5 10.3 -12.6 11.4 222 246 A G T <<5 + 0 0 27 -4,-0.6 2,-0.3 -3,-0.5 -3,-0.2 0.587 64.6 148.9 86.5 11.5 8.3 -15.4 9.6 223 247 A F < + 0 0 15 -5,-1.7 -1,-0.3 -6,-0.2 2,-0.3 -0.644 21.9 176.1 -78.0 131.6 11.3 -17.4 8.4 224 248 A N > - 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