==== 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 03-OCT-06 2ILV . 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) . 17240.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 263 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 62 16.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 30 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 13.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 106 28.0 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 1 2 1 2 1 2 1 0 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 3 3 1 1 1 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 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 0 142 0, 0.0 2,-0.5 0, 0.0 77,-0.2 0.000 360.0 360.0 360.0-141.9 11.8 3.0 39.0 2 26 A K E -a 78 0A 98 75,-2.1 77,-3.2 72,-0.1 2,-0.5 -0.911 360.0-154.5-107.4 125.0 10.1 1.3 36.1 3 27 A T E -a 79 0A 41 -2,-0.5 2,-0.5 75,-0.2 77,-0.2 -0.866 10.2-164.0 -91.3 129.5 11.6 1.2 32.6 4 28 A I E -a 80 0A 1 75,-2.6 77,-3.9 -2,-0.5 2,-0.5 -0.968 7.1-148.8-114.8 124.4 9.1 0.7 29.7 5 29 A T E -ab 81 33A 6 27,-2.7 29,-2.9 -2,-0.5 2,-0.5 -0.832 11.2-167.6 -98.0 123.0 10.4 -0.4 26.3 6 30 A L E -ab 82 34A 0 75,-2.8 77,-2.7 -2,-0.5 2,-0.6 -0.954 6.2-164.0-114.4 127.0 8.5 0.8 23.2 7 31 A Y E +ab 83 35A 3 27,-3.4 29,-3.3 -2,-0.5 2,-0.5 -0.937 19.2 176.9-110.7 108.9 9.1 -0.7 19.8 8 32 A L E +ab 84 36A 0 75,-2.4 77,-0.6 -2,-0.6 29,-0.2 -0.949 15.4 130.4-128.0 129.8 7.6 1.6 17.1 9 33 A D E - b 0 37A 0 27,-2.7 29,-1.9 -2,-0.5 30,-0.4 -0.805 30.9-167.7-170.6 122.1 7.7 1.4 13.3 10 34 A P S S+ 0 0 19 0, 0.0 27,-0.1 0, 0.0 -1,-0.1 0.594 83.9 50.9 -82.0 -12.9 5.1 1.6 10.6 11 35 A A S S- 0 0 7 27,-0.1 28,-0.6 1,-0.0 -2,-0.1 0.145 89.1-105.7-106.0-143.0 7.6 0.2 8.0 12 36 A S S > S+ 0 0 18 105,-0.3 4,-2.2 3,-0.1 5,-0.2 0.799 96.0 57.6-121.7 -57.4 10.0 -2.8 7.8 13 37 A L H > S+ 0 0 6 104,-0.6 4,-1.5 1,-0.2 104,-0.1 0.830 109.9 44.7 -57.3 -47.4 13.7 -2.0 8.3 14 38 A P H > S+ 0 0 0 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.913 112.2 52.9 -61.9 -42.6 13.4 -0.4 11.8 15 39 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.878 106.7 54.7 -60.9 -36.6 11.0 -3.2 13.0 16 40 A L H X S+ 0 0 0 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.895 111.1 43.0 -61.6 -45.2 13.6 -5.8 11.9 17 41 A N H X S+ 0 0 21 -4,-1.5 4,-1.8 2,-0.2 -2,-0.2 0.873 114.0 52.5 -67.3 -37.2 16.4 -4.2 14.0 18 42 A Q H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.876 104.7 53.9 -69.1 -38.1 14.0 -3.8 16.9 19 43 A L H X S+ 0 0 1 -4,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.748 106.7 53.5 -65.8 -26.1 12.9 -7.5 16.9 20 44 A M H X S+ 0 0 13 -4,-0.9 4,-2.7 2,-0.2 -2,-0.2 0.872 106.6 51.9 -70.7 -41.2 16.7 -8.3 17.1 21 45 A D H X S+ 0 0 30 -4,-1.8 4,-1.6 2,-0.2 -2,-0.2 0.965 110.6 48.3 -55.4 -52.3 16.7 -6.0 20.2 22 46 A F H < S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.895 111.3 50.5 -54.3 -45.8 13.8 -8.0 21.6 23 47 A T H >< S+ 0 0 0 -4,-2.0 3,-1.9 1,-0.2 -2,-0.2 0.962 109.5 48.3 -58.2 -54.1 15.6 -11.3 20.8 24 48 A Q H 3< S+ 0 0 100 -4,-2.7 3,-0.2 1,-0.3 -1,-0.2 0.785 119.8 41.6 -58.5 -28.4 18.9 -10.3 22.5 25 49 A N T 3< S+ 0 0 86 -4,-1.6 3,-0.5 -5,-0.2 -1,-0.3 -0.032 84.1 106.6-106.4 26.3 16.7 -9.2 25.5 26 50 A N < + 0 0 17 -3,-1.9 -1,-0.1 1,-0.2 -2,-0.1 0.448 55.5 79.6 -93.1 0.3 14.3 -12.1 25.6 27 51 A E S S+ 0 0 152 -3,-0.2 2,-0.8 -4,-0.1 -1,-0.2 0.827 81.4 80.6 -67.1 -32.0 15.6 -14.0 28.7 28 52 A D + 0 0 69 -3,-0.5 -1,-0.1 1,-0.2 -3,-0.0 -0.690 59.0 179.2 -81.4 110.1 13.6 -11.4 30.6 29 53 A K S S+ 0 0 76 -2,-0.8 22,-2.4 1,-0.2 -1,-0.2 0.495 75.4 43.4 -87.4 -7.2 10.0 -12.5 30.6 30 54 A T S S+ 0 0 83 20,-0.2 -1,-0.2 2,-0.1 -2,-0.1 0.529 72.1 119.5-122.0 -10.8 8.6 -9.6 32.7 31 55 A H S S- 0 0 46 1,-0.1 2,-0.2 -27,-0.0 20,-0.1 -0.414 75.2-106.1 -59.8 127.0 10.2 -6.4 31.4 32 56 A P - 0 0 3 0, 0.0 -27,-2.7 0, 0.0 2,-0.4 -0.423 46.0-178.4 -63.8 124.4 7.3 -4.1 30.1 33 57 A R E -bc 5 53A 4 19,-3.1 21,-3.6 -2,-0.2 2,-0.5 -0.980 19.1-165.2-132.7 132.0 7.1 -4.0 26.3 34 58 A I E -bc 6 54A 1 -29,-2.9 -27,-3.4 -2,-0.4 2,-0.7 -0.959 11.0-159.9-117.3 119.3 4.9 -2.2 23.8 35 59 A F E +bc 7 55A 6 19,-3.5 21,-1.8 -2,-0.5 2,-0.3 -0.866 21.0 165.8-105.6 113.4 4.9 -3.3 20.2 36 60 A G E +b 8 0A 0 -29,-3.3 -27,-2.7 -2,-0.7 2,-0.7 -0.649 24.7 143.3-119.0 68.1 3.7 -0.9 17.5 37 61 A L E > -b 9 0A 16 -2,-0.3 3,-1.4 3,-0.3 -29,-0.1 -0.923 31.6-168.1-113.0 100.2 5.1 -2.7 14.5 38 62 A S T 3 S+ 0 0 62 -29,-1.9 -1,-0.2 -2,-0.7 -27,-0.1 0.849 87.5 42.9 -56.4 -38.2 2.5 -2.3 11.7 39 63 A R T 3 S+ 0 0 50 -28,-0.6 2,-0.4 -30,-0.4 -1,-0.3 0.328 104.6 76.4 -95.4 8.6 4.2 -4.9 9.5 40 64 A F < - 0 0 26 -3,-1.4 2,-0.7 2,-0.0 -3,-0.3 -0.962 54.1-163.3-133.9 120.9 4.9 -7.6 12.3 41 65 A K - 0 0 169 -2,-0.4 181,-0.1 179,-0.2 -3,-0.0 -0.867 20.7-140.5 -99.0 103.8 2.6 -10.1 14.1 42 66 A I - 0 0 10 -2,-0.7 178,-0.1 1,-0.1 2,-0.1 -0.526 33.3-110.6 -59.5 122.4 4.2 -11.5 17.3 43 67 A P >> - 0 0 21 0, 0.0 4,-2.3 0, 0.0 3,-1.2 -0.351 17.8-128.9 -59.7 134.4 3.2 -15.2 17.3 44 68 A D H 3> S+ 0 0 103 1,-0.3 4,-2.5 2,-0.2 5,-0.2 0.829 108.5 59.8 -57.1 -38.7 0.7 -16.0 20.1 45 69 A N H 34 S+ 0 0 106 1,-0.2 -1,-0.3 2,-0.2 4,-0.3 0.816 111.6 42.0 -55.8 -35.4 2.8 -19.0 21.3 46 70 A I H X4 S+ 0 0 5 -3,-1.2 3,-1.0 2,-0.2 4,-0.4 0.864 109.8 56.8 -77.5 -42.4 5.6 -16.4 21.9 47 71 A I H >< S+ 0 0 36 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.899 102.1 56.6 -53.6 -45.1 3.2 -13.7 23.4 48 72 A T T 3< S+ 0 0 114 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.668 96.4 64.8 -63.6 -20.3 2.1 -16.2 26.1 49 73 A Q T < S+ 0 0 102 -3,-1.0 2,-0.3 -4,-0.3 -1,-0.3 0.620 103.6 57.4 -73.3 -14.5 5.7 -16.7 27.3 50 74 A Y < - 0 0 10 -3,-1.6 2,-0.3 -4,-0.4 -20,-0.2 -0.744 62.3-159.6-119.6 158.8 5.8 -13.0 28.3 51 75 A Q S S+ 0 0 139 -22,-2.4 -18,-0.1 -2,-0.3 3,-0.1 -0.895 76.9 39.5-130.1 168.9 3.9 -10.6 30.6 52 76 A N S S+ 0 0 61 -2,-0.3 -19,-3.1 1,-0.2 2,-0.5 0.847 85.8 144.8 58.1 35.1 3.7 -6.9 30.6 53 77 A I E +c 33 0A 24 -21,-0.2 2,-0.3 -3,-0.2 -1,-0.2 -0.909 25.2 179.7-109.7 126.6 3.6 -7.3 26.8 54 78 A H E -c 34 0A 29 -21,-3.6 -19,-3.5 -2,-0.5 2,-0.4 -0.874 21.0-151.9-133.3 161.4 1.5 -4.9 24.8 55 79 A F E +c 35 0A 84 -2,-0.3 2,-0.4 -21,-0.2 -19,-0.2 -0.996 12.2 179.8-136.1 134.9 0.3 -4.0 21.3 56 80 A V - 0 0 6 -21,-1.8 2,-0.1 -2,-0.4 -19,-0.1 -0.994 24.3-126.3-134.6 139.0 -0.7 -0.6 19.9 57 81 A E - 0 0 138 -2,-0.4 7,-1.9 -21,-0.1 2,-0.4 -0.475 18.8-138.8 -79.2 153.7 -1.8 0.2 16.4 58 82 A L B +G 63 0B 24 5,-0.2 2,-0.4 -2,-0.1 3,-0.0 -0.935 21.0 179.7-108.7 139.7 -0.2 3.0 14.4 59 83 A K S S+ 0 0 140 3,-3.2 3,-0.4 -2,-0.4 -2,-0.0 -0.989 71.0 2.5-139.8 137.6 -2.2 5.4 12.4 60 84 A D S S- 0 0 105 -2,-0.4 -1,-0.1 1,-0.2 0, 0.0 0.877 134.4 -56.1 52.5 41.4 -0.9 8.3 10.3 61 85 A N S S+ 0 0 65 1,-0.2 -1,-0.2 30,-0.0 31,-0.1 0.787 121.7 85.2 66.8 33.6 2.6 7.2 11.4 62 86 A R S S- 0 0 53 -3,-0.4 -3,-3.2 31,-0.1 30,-0.2 -0.979 85.4 -92.4-161.3 144.7 2.0 7.4 15.2 63 87 A P B -G 58 0B 3 0, 0.0 -5,-0.2 0, 0.0 -27,-0.0 -0.372 48.3-120.6 -58.9 140.6 0.6 5.2 18.0 64 88 A T > - 0 0 33 -7,-1.9 3,-1.9 1,-0.1 4,-0.1 -0.188 34.7 -87.6 -74.8 177.1 -3.1 5.8 18.5 65 89 A E T >> S+ 0 0 144 1,-0.3 3,-2.8 2,-0.2 4,-0.6 0.729 117.0 83.6 -56.6 -31.4 -4.7 7.0 21.8 66 90 A A H 3> S+ 0 0 49 1,-0.3 4,-1.2 2,-0.2 -1,-0.3 0.651 75.0 74.8 -45.5 -18.7 -4.9 3.4 22.9 67 91 A L H <> S+ 0 0 0 -3,-1.9 4,-2.2 1,-0.2 -1,-0.3 0.832 90.4 56.5 -62.2 -33.6 -1.2 4.0 24.0 68 92 A F H <> S+ 0 0 62 -3,-2.8 4,-2.3 2,-0.2 -1,-0.2 0.839 100.0 55.4 -70.0 -39.2 -2.6 5.9 26.9 69 93 A T H < S+ 0 0 94 -4,-0.6 4,-0.3 2,-0.2 -1,-0.2 0.880 111.2 46.4 -59.1 -42.1 -4.7 3.1 28.3 70 94 A I H >< S+ 0 0 14 -4,-1.2 3,-1.5 1,-0.2 -2,-0.2 0.933 112.7 47.2 -67.8 -48.0 -1.6 0.9 28.4 71 95 A L H >< S+ 0 0 0 -4,-2.2 3,-2.3 1,-0.3 -2,-0.2 0.860 100.4 67.5 -66.1 -34.1 0.7 3.4 30.0 72 96 A D T 3< S+ 0 0 86 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.668 88.1 70.8 -54.0 -17.4 -2.1 4.2 32.6 73 97 A Q T < S+ 0 0 110 -3,-1.5 -1,-0.3 -4,-0.3 -2,-0.2 0.659 89.5 61.5 -79.2 -15.4 -1.4 0.6 33.8 74 98 A Y < + 0 0 21 -3,-2.3 -1,-0.2 -4,-0.2 -72,-0.1 -0.759 64.4 174.6-111.3 84.6 2.0 1.6 35.3 75 99 A P + 0 0 105 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 0.436 54.0 77.9 -76.5 -2.0 1.0 4.2 37.9 76 100 A G S S- 0 0 40 1,-0.2 2,-0.3 30,-0.0 -2,-0.1 -0.302 104.5 -57.6 -92.8-177.1 4.5 4.7 39.3 77 101 A N - 0 0 80 -2,-0.1 -75,-2.1 30,-0.1 2,-0.4 -0.492 62.0-167.1 -60.6 121.6 7.5 6.7 37.9 78 102 A I E -ad 2 107A 1 28,-2.0 30,-2.3 -2,-0.3 2,-0.5 -0.927 15.8-158.5-115.0 140.3 8.1 5.3 34.4 79 103 A E E -ad 3 108A 52 -77,-3.2 -75,-2.6 -2,-0.4 2,-0.5 -0.987 21.5-137.6-113.3 126.7 11.2 5.9 32.2 80 104 A L E -ad 4 109A 0 28,-2.5 31,-1.4 -2,-0.5 30,-1.3 -0.753 10.7-161.4 -93.8 123.8 10.5 5.2 28.5 81 105 A N E -ad 5 111A 22 -77,-3.9 -75,-2.8 -2,-0.5 2,-0.5 -0.903 24.2-161.6 -99.7 105.1 13.0 3.4 26.4 82 106 A I E -ad 6 112A 0 29,-2.8 31,-3.0 -2,-0.8 2,-0.5 -0.809 19.9-170.2-109.0 125.7 12.0 4.3 22.9 83 107 A H E +ad 7 113A 0 -77,-2.7 -75,-2.4 -2,-0.5 2,-0.3 -0.946 26.2 177.7-107.7 121.2 12.9 2.6 19.5 84 108 A L E -ad 8 114A 0 29,-2.3 31,-2.5 -2,-0.5 2,-0.4 -0.916 40.1-112.4-131.5 150.6 11.9 4.6 16.4 85 109 A N E - d 0 115A 0 -77,-0.6 4,-0.5 -2,-0.3 31,-0.2 -0.643 33.2-143.4 -60.9 121.6 11.8 5.0 12.7 86 110 A I S > S+ 0 0 0 29,-3.0 3,-1.2 -2,-0.4 4,-0.3 0.936 96.8 50.4 -59.7 -51.3 14.1 7.9 11.9 87 111 A A T 3 S+ 0 0 12 28,-0.3 3,-0.2 1,-0.3 -1,-0.2 0.864 122.8 33.3 -57.8 -36.8 12.0 9.4 9.0 88 112 A H T 3> S+ 0 0 37 1,-0.2 4,-2.7 2,-0.1 -1,-0.3 0.246 82.9 116.6-101.8 9.0 8.8 9.3 11.2 89 113 A S H <> S+ 0 0 0 -3,-1.2 4,-1.9 -4,-0.5 -1,-0.2 0.799 73.7 53.3 -49.3 -37.2 10.5 10.0 14.6 90 114 A V H > S+ 0 0 18 -4,-0.3 4,-0.7 -3,-0.2 -1,-0.2 0.955 115.1 38.6 -70.4 -45.2 8.6 13.3 15.1 91 115 A Q H >4 S+ 0 0 50 -3,-0.2 3,-1.1 2,-0.2 -2,-0.2 0.948 114.5 54.4 -68.0 -47.6 5.1 11.8 14.6 92 116 A L H 3< S+ 0 0 0 -4,-2.7 4,-0.4 1,-0.3 -1,-0.2 0.858 113.0 41.9 -54.7 -41.5 5.9 8.6 16.4 93 117 A I H 3X S+ 0 0 0 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.3 0.580 93.0 92.6 -80.6 -11.2 7.0 10.4 19.6 94 118 A R H S+ 0 0 12 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.715 112.8 58.3 -69.2 -26.7 1.5 11.0 21.5 96 120 A I H > S+ 0 0 0 -4,-0.4 4,-2.9 2,-0.2 -2,-0.2 0.899 107.7 46.8 -62.0 -47.1 4.2 9.9 23.9 97 121 A L H X S+ 0 0 2 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.802 110.4 53.5 -65.5 -30.8 5.1 13.6 24.5 98 122 A A H X S+ 0 0 52 -4,-1.3 4,-0.8 -5,-0.2 -1,-0.2 0.830 110.9 45.9 -74.1 -32.1 1.3 14.3 24.9 99 123 A Y H >X S+ 0 0 5 -4,-1.5 4,-1.5 2,-0.2 3,-0.6 0.906 111.2 52.2 -70.6 -47.8 1.1 11.6 27.6 100 124 A R H 3< S+ 0 0 43 -4,-2.9 7,-0.3 1,-0.2 -2,-0.2 0.882 103.4 59.7 -52.1 -43.8 4.2 13.0 29.2 101 125 A F H 3< S+ 0 0 68 -4,-2.0 3,-0.5 1,-0.2 -1,-0.2 0.819 108.6 43.1 -52.8 -39.0 2.6 16.4 29.3 102 126 A K H << S+ 0 0 76 -4,-0.8 -1,-0.2 -3,-0.6 -2,-0.2 0.766 124.8 35.2 -80.1 -26.6 -0.3 15.1 31.4 103 127 A H >X + 0 0 52 -4,-1.5 4,-3.0 -3,-0.2 3,-0.9 -0.328 69.4 145.4-126.0 46.3 2.0 13.1 33.7 104 128 A L T 34 + 0 0 101 -3,-0.5 -1,-0.1 1,-0.2 -2,-0.1 0.846 69.1 58.5 -51.9 -44.0 5.1 15.3 33.9 105 129 A D T 34 S+ 0 0 170 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.775 123.9 18.0 -58.4 -33.7 5.9 14.3 37.6 106 130 A R T <4 S+ 0 0 47 -3,-0.9 -28,-2.0 -6,-0.1 2,-0.6 0.626 107.7 79.6-118.1 -20.9 6.2 10.6 36.9 107 131 A V E < +d 78 0A 3 -4,-3.0 2,-0.3 -7,-0.3 -28,-0.2 -0.838 51.8 163.9-100.9 115.9 6.7 10.1 33.1 108 132 A S E -d 79 0A 46 -30,-2.3 -28,-2.5 -2,-0.6 2,-0.8 -0.801 39.4-119.6-120.9 163.6 10.2 10.6 31.6 109 133 A I E -d 80 0A 13 -2,-0.3 -28,-0.1 -30,-0.2 3,-0.1 -0.889 27.2-177.4-101.7 105.2 12.1 9.8 28.4 110 134 A Q E - 0 0 51 -30,-1.3 2,-0.3 -2,-0.8 -29,-0.2 0.962 58.4 -29.1 -65.3 -54.5 15.1 7.5 29.3 111 135 A Q E -d 81 0A 69 -31,-1.4 -29,-2.8 58,-0.1 2,-0.5 -0.994 48.4-130.7-164.1 158.0 16.6 7.1 25.9 112 136 A L E -de 82 171A 1 58,-2.8 60,-2.0 -2,-0.3 2,-0.5 -0.969 10.6-172.4-120.1 129.1 16.1 6.9 22.1 113 137 A N E -de 83 172A 19 -31,-3.0 -29,-2.3 -2,-0.5 2,-0.3 -0.997 19.4-167.8-112.6 125.5 17.3 4.2 19.8 114 138 A L E -de 84 173A 0 58,-3.2 60,-2.0 -2,-0.5 2,-0.3 -0.904 8.0-169.9-121.5 146.1 16.6 5.2 16.2 115 139 A Y E -de 85 174A 8 -31,-2.5 -29,-3.0 -2,-0.3 -28,-0.3 -0.976 30.5 -98.8-136.7 141.6 16.8 3.2 12.9 116 140 A D - 0 0 0 58,-1.5 3,-0.1 -2,-0.3 59,-0.0 -0.307 12.6-147.2 -58.8 137.7 16.6 4.1 9.3 117 141 A D - 0 0 29 1,-0.3 -104,-0.6 -104,-0.1 -105,-0.3 0.823 59.8-108.6 -64.0 -37.2 13.3 3.6 7.5 118 142 A G S >> S- 0 0 0 -105,-0.1 3,-0.6 -106,-0.1 4,-0.5 -0.982 75.5 -4.0 148.1-137.6 15.7 2.9 4.6 119 143 A S H >> S+ 0 0 17 -2,-0.3 4,-3.0 1,-0.2 3,-0.8 0.792 115.6 78.2 -55.7 -35.1 16.5 4.8 1.4 120 144 A M H 3> S+ 0 0 58 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.842 90.7 51.9 -49.4 -43.6 14.0 7.5 2.2 121 145 A E H <> S+ 0 0 0 -3,-0.6 4,-1.6 2,-0.2 -1,-0.3 0.869 114.6 42.7 -58.8 -40.6 16.3 9.1 4.8 122 146 A Y H < S+ 0 0 0 -4,-1.6 3,-1.8 1,-0.2 -1,-0.2 0.867 102.9 61.1 -65.1 -33.4 19.3 14.2 2.8 126 150 A E H >< S+ 0 0 9 -4,-2.0 3,-1.1 1,-0.3 -2,-0.2 0.872 97.7 58.0 -63.1 -35.6 20.3 14.4 -0.8 127 151 A K T 3< S+ 0 0 114 -4,-1.1 3,-0.3 1,-0.3 -1,-0.3 0.570 95.2 66.0 -66.4 -12.4 17.8 17.2 -1.3 128 152 A E T X + 0 0 15 -3,-1.8 3,-1.1 -4,-0.2 -1,-0.3 0.123 69.8 115.0 -95.1 21.3 19.6 19.2 1.4 129 153 A E T < S+ 0 0 82 -3,-1.1 -1,-0.2 1,-0.2 -2,-0.1 0.713 73.6 40.9 -69.1 -28.9 22.8 19.5 -0.7 130 154 A N T 3 S+ 0 0 154 -3,-0.3 2,-0.3 2,-0.1 -1,-0.2 0.220 97.5 96.2-109.5 14.7 23.0 23.2 -1.3 131 155 A K S < S- 0 0 97 -3,-1.1 2,-1.1 1,-0.0 3,-0.1 -0.696 85.5-104.0-103.5 152.5 22.0 24.3 2.2 132 156 A D > - 0 0 99 -2,-0.3 4,-2.0 1,-0.2 5,-0.1 -0.689 35.0-171.3 -74.6 103.0 24.2 25.3 5.2 133 157 A I H > S+ 0 0 3 -2,-1.1 4,-2.1 53,-0.4 -1,-0.2 0.895 81.5 58.0 -65.3 -41.2 23.8 22.1 7.2 134 158 A S H > S+ 0 0 52 1,-0.2 4,-1.6 2,-0.2 3,-0.5 0.953 110.9 41.5 -51.2 -59.0 25.6 23.7 10.2 135 159 A A H > S+ 0 0 45 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.867 111.4 58.0 -54.7 -41.0 23.0 26.5 10.4 136 160 A E H X S+ 0 0 45 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.818 103.9 51.3 -64.2 -36.6 20.1 24.0 9.7 137 161 A I H X S+ 0 0 7 -4,-2.1 4,-2.6 -3,-0.5 -1,-0.2 0.961 108.8 49.4 -63.6 -54.6 21.0 21.9 12.8 138 162 A K H X S+ 0 0 143 -4,-1.6 4,-1.2 1,-0.2 -2,-0.2 0.781 114.2 46.9 -56.9 -34.4 21.0 24.9 15.2 139 163 A Q H X S+ 0 0 63 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.895 113.0 47.8 -72.7 -40.6 17.6 26.0 13.8 140 164 A A H X S+ 0 0 2 -4,-2.2 4,-2.6 1,-0.2 -2,-0.2 0.843 109.0 56.2 -67.3 -32.0 16.2 22.4 14.0 141 165 A E H X S+ 0 0 68 -4,-2.6 4,-1.6 2,-0.2 -1,-0.2 0.895 108.9 46.0 -63.8 -43.7 17.6 22.2 17.6 142 166 A K H X S+ 0 0 120 -4,-1.2 4,-1.6 2,-0.2 -2,-0.2 0.880 113.7 48.4 -66.7 -40.5 15.6 25.4 18.5 143 167 A Q H X S+ 0 0 17 -4,-2.1 4,-1.4 1,-0.2 11,-0.2 0.852 107.9 53.5 -76.4 -34.9 12.4 24.1 16.9 144 168 A L H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.875 105.3 56.8 -58.7 -42.1 12.7 20.7 18.5 145 169 A S H X S+ 0 0 61 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.920 106.9 47.3 -56.0 -47.8 12.9 22.6 21.8 146 170 A H H X S+ 0 0 103 -4,-1.6 4,-1.3 1,-0.2 6,-0.6 0.798 109.5 55.5 -62.0 -31.7 9.6 24.4 21.1 147 171 A Y H X S+ 0 0 0 -4,-1.4 4,-2.0 1,-0.2 -2,-0.2 0.899 107.4 48.1 -68.9 -40.2 8.0 21.0 20.2 148 172 A L H < S+ 0 0 25 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.692 116.6 43.3 -73.7 -20.9 9.0 19.5 23.5 149 173 A L H < S+ 0 0 135 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.608 130.5 20.7-100.0 -19.2 7.6 22.5 25.5 150 174 A T H < S- 0 0 56 -4,-1.3 -3,-0.2 2,-0.2 -2,-0.2 0.568 91.9-127.4-119.0 -24.0 4.3 23.0 23.6 151 175 A G < + 0 0 20 -4,-2.0 2,-0.5 -5,-0.4 -4,-0.2 0.525 67.3 133.1 79.6 7.6 3.7 19.7 21.9 152 176 A K - 0 0 140 -6,-0.6 2,-0.7 2,-0.1 -1,-0.3 -0.815 52.6-138.9 -98.1 127.1 3.4 21.6 18.6 153 177 A I + 0 0 63 -2,-0.5 2,-0.3 -3,-0.1 -9,-0.1 -0.758 38.0 147.4 -89.7 114.8 5.2 20.4 15.4 154 178 A K + 0 0 119 -2,-0.7 2,-0.5 -11,-0.2 -8,-0.1 -0.829 15.2 170.3-146.5 104.9 6.7 23.3 13.4 155 179 A F - 0 0 25 -2,-0.3 -15,-0.1 1,-0.1 4,-0.1 -0.967 29.0-164.3-126.4 127.1 10.0 22.5 11.5 156 180 A D S S+ 0 0 83 -2,-0.5 -1,-0.1 1,-0.3 -16,-0.0 0.851 100.4 28.9 -71.1 -35.6 11.7 24.7 8.9 157 181 A N > + 0 0 5 -21,-0.2 4,-2.7 1,-0.1 -1,-0.3 -0.751 68.5 179.5-126.5 86.4 13.7 21.6 7.9 158 182 A P T 4 S+ 0 0 80 0, 0.0 4,-0.5 0, 0.0 -68,-0.1 0.756 83.6 53.1 -55.4 -30.2 11.7 18.4 8.6 159 183 A T T >4 S+ 0 0 14 2,-0.2 3,-1.0 1,-0.1 4,-0.1 0.942 112.0 40.2 -69.6 -53.2 14.6 16.3 7.3 160 184 A I G >4 S+ 0 0 0 1,-0.2 3,-2.2 2,-0.2 -1,-0.1 0.855 104.8 69.0 -69.3 -32.7 17.4 17.7 9.4 161 185 A A G >< S+ 0 0 1 -4,-2.7 3,-1.2 1,-0.3 -1,-0.2 0.773 86.4 69.9 -47.3 -31.4 14.9 17.8 12.4 162 186 A R G < S+ 0 0 31 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.561 101.6 45.2 -68.6 -6.2 15.1 13.9 12.4 163 187 A Y G < S+ 0 0 0 -3,-2.2 3,-0.2 1,-0.1 -1,-0.2 0.233 89.9 78.8-125.5 11.7 18.7 14.1 13.6 164 188 A V X + 0 0 0 -3,-1.2 3,-1.6 1,-0.2 4,-0.1 0.145 52.9 113.2-108.7 18.2 18.8 16.6 16.4 165 189 A W G >> + 0 0 0 1,-0.3 4,-2.8 2,-0.2 3,-2.0 0.759 64.6 71.4 -60.7 -28.4 17.3 14.4 19.2 166 190 A Q G 34 S+ 0 0 53 1,-0.3 -1,-0.3 -3,-0.2 -2,-0.1 0.634 82.1 71.6 -66.0 -16.7 20.6 14.5 21.2 167 191 A S G <4 S+ 0 0 56 -3,-1.6 -1,-0.3 1,-0.1 -2,-0.2 0.565 120.2 15.5 -73.0 -5.1 20.0 18.1 22.0 168 192 A A T <4 S+ 0 0 44 -3,-2.0 -2,-0.2 1,-0.3 -1,-0.1 0.587 126.3 33.7-135.9 -29.6 17.3 16.7 24.3 169 193 A F S < S- 0 0 15 -4,-2.8 2,-0.5 -57,-0.0 -1,-0.3 -0.927 80.1 -98.5-134.2 151.6 17.8 12.9 24.9 170 194 A P - 0 0 86 0, 0.0 -58,-2.8 0, 0.0 2,-0.3 -0.642 61.4-176.5 -61.0 119.2 20.4 10.2 25.2 171 195 A V E -e 112 0A 11 -2,-0.5 2,-0.4 -60,-0.2 -58,-0.2 -0.929 31.1-168.3-131.9 148.2 20.3 8.8 21.7 172 196 A K E -e 113 0A 58 -60,-2.0 -58,-3.2 -2,-0.3 2,-0.4 -0.986 13.1-157.0-134.0 123.0 21.7 6.1 19.4 173 197 A Y E -ef 114 198A 0 24,-2.7 26,-2.5 -2,-0.4 2,-0.5 -0.825 1.9-159.9 -95.5 140.1 21.3 6.1 15.6 174 198 A H E -ef 115 199A 21 -60,-2.0 -58,-1.5 -2,-0.4 2,-0.4 -0.983 19.1-159.2-119.8 111.7 21.6 2.9 13.6 175 199 A F E - f 0 200A 0 24,-2.8 26,-2.5 -2,-0.5 3,-0.3 -0.769 28.4-152.3-105.0 134.6 22.3 3.8 9.9 176 200 A L S S+ 0 0 3 -2,-0.4 2,-0.4 1,-0.3 -1,-0.1 0.863 100.8 29.8 -64.2 -32.0 21.8 1.7 6.8 177 201 A S + 0 0 10 1,-0.1 4,-0.5 2,-0.1 -1,-0.3 -0.885 51.3 160.9-136.6 102.8 24.7 3.8 5.5 178 202 A T S > S+ 0 0 22 -2,-0.4 4,-0.9 -3,-0.3 3,-0.3 0.692 85.2 66.2 -79.8 -26.9 27.4 5.3 7.6 179 203 A D H > S+ 0 0 74 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.798 92.4 61.8 -61.5 -31.1 29.4 5.5 4.3 180 204 A Y H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.908 102.2 48.6 -59.1 -43.1 26.8 8.2 3.2 181 205 A F H 4 S+ 0 0 3 -4,-0.5 10,-0.2 -3,-0.3 -1,-0.2 0.718 116.3 46.1 -72.4 -22.6 27.7 10.5 6.1 182 206 A E H < S+ 0 0 113 -4,-0.9 -2,-0.2 -3,-0.1 -1,-0.2 0.868 117.1 38.7 -84.3 -45.6 31.4 10.0 5.2 183 207 A K H < S+ 0 0 93 -4,-2.8 2,-0.9 1,-0.1 -2,-0.2 0.911 94.4 83.5 -80.8 -43.2 31.2 10.5 1.3 184 208 A A >< - 0 0 1 -4,-2.1 3,-1.3 -5,-0.3 4,-0.2 -0.494 63.2-166.2 -60.5 98.0 28.6 13.3 1.1 185 209 A E G > S+ 0 0 162 -2,-0.9 3,-2.2 1,-0.3 -1,-0.2 0.920 82.6 60.9 -58.9 -47.1 30.9 16.3 1.6 186 210 A F G 3 S+ 0 0 39 1,-0.3 -53,-0.4 2,-0.1 -1,-0.3 0.703 101.4 56.2 -48.7 -26.5 28.0 18.8 2.2 187 211 A L G <> S+ 0 0 0 -3,-1.3 4,-2.3 1,-0.2 3,-0.4 0.347 71.3 107.6 -91.5 2.7 26.9 16.7 5.3 188 212 A Q H <> S+ 0 0 103 -3,-2.2 4,-2.6 1,-0.2 5,-0.2 0.866 77.0 53.9 -51.9 -44.1 30.3 16.8 7.2 189 213 A P H > S+ 0 0 39 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.926 110.4 48.0 -56.8 -41.1 28.9 19.2 9.8 190 214 A L H > S+ 0 0 0 -3,-0.4 4,-2.9 2,-0.2 5,-0.2 0.948 110.9 50.6 -58.9 -50.9 26.0 16.7 10.5 191 215 A K H X S+ 0 0 68 -4,-2.3 4,-0.6 -10,-0.2 -1,-0.2 0.902 115.3 42.9 -52.6 -47.5 28.5 13.8 10.7 192 216 A E H >< S+ 0 0 120 -4,-2.6 3,-0.9 2,-0.2 -1,-0.2 0.914 112.1 53.0 -67.3 -46.3 30.6 15.7 13.2 193 217 A Y H 3< S+ 0 0 50 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.937 106.7 52.6 -51.8 -51.9 27.6 17.0 15.2 194 218 A L H >< S+ 0 0 0 -4,-2.9 3,-2.5 1,-0.2 -1,-0.2 0.672 85.9 167.8 -61.9 -18.5 26.3 13.4 15.6 195 219 A A T << - 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