==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-MAR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 02-MAR-11 3QXS . COMPND 2 MOLECULE: DETHIOBIOTIN SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HELICOBACTER PYLORI; . AUTHOR M.M.KLIMECKA,P.J.POREBSKI,M.CHRUSZCZ,K.JABLONSKA,K.MURZYN, . 224 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11016.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 160 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 12.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.9 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 17 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 73 32.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.3 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 1 0 0 2 2 2 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 0 1 3 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 . 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 . 1 0 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 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 -3 A F 0 0 191 0, 0.0 3,-0.1 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 149.9 21.8 -3.4 -5.9 2 -2 A Q - 0 0 122 1,-0.2 110,-0.2 111,-0.0 109,-0.1 -0.224 360.0 -51.4 -83.6 178.8 19.8 -6.4 -5.0 3 -1 A G - 0 0 19 108,-2.6 113,-0.2 111,-0.3 -1,-0.2 -0.126 59.1-112.7 -55.8 150.8 20.0 -9.7 -6.9 4 0 A H E -a 116 0A 22 111,-2.2 113,-2.4 -3,-0.1 2,-0.4 -0.374 25.8-142.4 -75.9 158.3 19.6 -9.7 -10.7 5 1 A M E -a 117 0A 12 111,-0.2 140,-2.5 138,-0.2 2,-0.5 -0.997 13.1-171.3-133.1 130.8 16.6 -11.4 -12.4 6 2 A L E -ab 118 145A 1 111,-2.6 113,-2.8 -2,-0.4 2,-0.4 -0.988 10.4-152.9-125.3 119.0 16.6 -13.4 -15.6 7 3 A F E -ab 119 146A 0 138,-3.3 140,-3.0 -2,-0.5 2,-0.6 -0.763 8.8-151.4 -86.4 137.9 13.3 -14.5 -17.2 8 4 A I E +ab 120 147A 0 111,-3.0 113,-2.7 -2,-0.4 140,-0.2 -0.947 25.7 159.5-116.4 113.1 13.5 -17.6 -19.4 9 5 A S E - b 0 148A 3 138,-2.3 140,-2.7 -2,-0.6 2,-0.3 -0.523 20.0-147.3-116.7-175.8 11.0 -17.9 -22.2 10 6 A A E - b 0 149A 2 138,-0.3 115,-0.5 -2,-0.2 140,-0.2 -0.990 29.8-116.5-152.7 162.5 11.1 -20.0 -25.4 11 7 A T S S- 0 0 23 138,-2.3 2,-0.3 -2,-0.3 139,-0.1 0.760 101.7 -5.0 -62.3 -33.7 10.2 -20.3 -29.0 12 8 A N S > S- 0 0 56 137,-0.4 3,-1.9 112,-0.0 4,-0.2 -0.985 87.1 -81.4-161.1 151.5 7.9 -23.2 -28.1 13 9 A T T 3 S+ 0 0 89 -2,-0.3 109,-0.0 110,-0.3 -2,-0.0 -0.384 118.9 23.9 -57.0 139.4 6.8 -25.4 -25.3 14 10 A N T 3 S+ 0 0 142 1,-0.1 -1,-0.3 137,-0.0 -4,-0.0 0.492 81.5 124.1 73.2 11.7 9.5 -28.1 -24.8 15 11 A A S < S- 0 0 2 -3,-1.9 164,-0.2 134,-0.1 -2,-0.1 0.785 91.9 -88.4 -65.5 -27.9 12.2 -26.1 -26.5 16 12 A G S > S+ 0 0 8 -4,-0.2 4,-2.6 133,-0.1 5,-0.3 0.624 76.8 142.5 128.3 25.9 14.3 -26.5 -23.4 17 13 A K H > S+ 0 0 13 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.928 82.1 42.1 -57.1 -50.6 13.6 -23.8 -20.8 18 14 A T H > S+ 0 0 19 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.922 115.1 49.7 -67.4 -43.6 13.9 -26.1 -17.8 19 15 A T H > S+ 0 0 81 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.944 117.5 40.5 -55.7 -51.1 16.9 -28.0 -19.1 20 16 A C H X S+ 0 0 0 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.899 113.2 53.4 -72.0 -40.1 18.8 -24.7 -19.8 21 17 A A H X S+ 0 0 0 -4,-2.9 4,-2.7 -5,-0.3 5,-0.2 0.928 110.5 47.6 -57.6 -47.8 17.7 -22.9 -16.7 22 18 A R H X S+ 0 0 71 -4,-2.5 4,-2.3 -5,-0.2 -2,-0.2 0.908 112.9 48.7 -63.9 -40.7 18.9 -25.8 -14.5 23 19 A L H X S+ 0 0 63 -4,-2.0 4,-2.2 -5,-0.2 -2,-0.2 0.920 113.7 46.5 -64.3 -41.2 22.3 -25.9 -16.4 24 20 A L H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.930 113.0 48.0 -69.9 -43.6 22.7 -22.1 -16.1 25 21 A A H X S+ 0 0 3 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.906 111.7 51.3 -62.4 -39.8 21.8 -22.1 -12.4 26 22 A Q H X S+ 0 0 136 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.934 111.9 47.1 -62.3 -45.6 24.2 -25.0 -11.7 27 23 A Y H X S+ 0 0 75 -4,-2.2 4,-1.2 2,-0.2 -2,-0.2 0.934 113.7 47.1 -61.7 -48.0 27.0 -23.1 -13.5 28 24 A C H ><>S+ 0 0 0 -4,-2.8 5,-2.6 1,-0.2 3,-0.8 0.941 112.6 49.2 -59.8 -49.4 26.4 -19.9 -11.7 29 25 A N H ><5S+ 0 0 53 -4,-2.8 3,-1.6 1,-0.3 -1,-0.2 0.884 107.2 55.1 -58.3 -37.9 26.2 -21.7 -8.3 30 26 A A H 3<5S+ 0 0 90 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.761 106.6 52.8 -67.5 -24.3 29.5 -23.5 -9.1 31 27 A C T <<5S- 0 0 69 -4,-1.2 -1,-0.3 -3,-0.8 -2,-0.2 0.349 125.7-103.7 -88.7 7.2 31.0 -20.0 -9.7 32 28 A G T < 5S+ 0 0 63 -3,-1.6 2,-0.8 1,-0.3 -3,-0.2 0.632 81.0 133.8 79.0 14.6 29.8 -18.8 -6.2 33 29 A V < - 0 0 25 -5,-2.6 2,-0.4 -6,-0.2 -1,-0.3 -0.884 58.7-132.7 -97.6 104.2 26.9 -16.8 -7.7 34 30 A K - 0 0 76 -2,-0.8 82,-1.9 -3,-0.1 81,-1.5 -0.470 34.3-177.5 -70.6 115.6 24.0 -17.8 -5.5 35 31 A T E -c 116 0A 0 -2,-0.4 2,-0.3 80,-0.2 82,-0.2 -0.965 17.3-164.7-129.3 130.2 21.1 -18.6 -7.8 36 32 A I E -c 117 0A 0 80,-2.0 82,-3.1 -2,-0.4 2,-0.5 -0.876 13.3-142.0-111.6 148.2 17.5 -19.7 -7.3 37 33 A L E -c 118 0A 1 -2,-0.3 2,-0.4 21,-0.3 82,-0.2 -0.932 20.3-174.4-110.9 125.2 15.1 -21.2 -9.9 38 34 A L E -c 119 0A 0 80,-2.9 82,-2.8 -2,-0.5 37,-0.2 -0.918 20.5-172.6-122.8 144.9 11.4 -20.2 -9.9 39 35 A K + 0 0 9 35,-2.2 37,-0.2 -2,-0.4 82,-0.1 -0.753 13.3 176.5-130.4 78.5 8.5 -21.5 -11.9 40 36 A P + 0 0 1 0, 0.0 37,-2.2 0, 0.0 36,-2.1 0.833 69.8 29.7 -64.1 -32.4 5.7 -19.0 -10.9 41 37 A I E S+f 77 0B 2 79,-0.4 2,-0.4 35,-0.2 37,-0.2 -0.994 70.1 172.5-128.6 128.5 3.0 -20.4 -13.2 42 38 A E E -f 78 0B 13 35,-2.5 37,-2.1 -2,-0.4 3,-0.2 -0.988 8.0-171.6-140.3 130.8 2.9 -24.0 -14.3 43 39 A T + 0 0 33 -2,-0.4 39,-0.2 35,-0.2 37,-0.2 -0.605 64.8 45.9-108.6 170.1 0.2 -25.9 -16.3 44 40 A G S S+ 0 0 39 37,-1.7 2,-0.3 1,-0.2 36,-0.2 0.767 83.8 129.4 74.1 22.9 -0.1 -29.6 -17.0 45 41 A V - 0 0 13 34,-2.5 2,-0.2 -3,-0.2 -1,-0.2 -0.785 41.4-173.0-116.8 155.1 0.6 -30.7 -13.4 46 42 A N >> - 0 0 62 -2,-0.3 4,-2.2 4,-0.2 3,-1.4 -0.724 8.7-179.5-144.1 90.9 -0.9 -33.0 -10.8 47 43 A D T 34 S+ 0 0 48 1,-0.3 -1,-0.1 -2,-0.2 6,-0.0 0.620 75.4 67.9 -70.7 -15.5 1.0 -32.6 -7.6 48 44 A A T 34 S+ 0 0 91 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.746 122.0 15.0 -71.3 -29.1 -1.0 -35.1 -5.7 49 45 A I T <4 S+ 0 0 141 -3,-1.4 2,-0.4 1,-0.2 -2,-0.2 0.544 121.3 57.1-123.5 -16.5 0.4 -37.9 -7.8 50 46 A N < + 0 0 68 -4,-2.2 3,-0.2 1,-0.1 -1,-0.2 -0.990 43.4 179.8-130.6 127.9 3.5 -36.6 -9.7 51 47 A H + 0 0 124 -2,-0.4 -4,-0.1 1,-0.1 -1,-0.1 -0.181 67.4 80.5-117.1 41.0 6.7 -35.0 -8.2 52 48 A S + 0 0 70 4,-0.1 -1,-0.1 5,-0.0 -5,-0.0 0.126 55.3 126.9-134.7 29.1 8.6 -34.2 -11.4 53 49 A S S > S- 0 0 8 -3,-0.2 4,-2.4 1,-0.1 5,-0.2 -0.215 79.9 -94.9 -67.7 172.5 7.1 -31.0 -12.6 54 50 A D H > S+ 0 0 36 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.918 128.4 52.7 -60.0 -42.3 9.4 -28.1 -13.4 55 51 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.3 0.893 108.3 50.9 -63.1 -35.5 8.8 -26.7 -9.9 56 52 A H H > S+ 0 0 21 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.908 111.6 47.0 -65.6 -40.9 9.7 -30.0 -8.4 57 53 A L H X S+ 0 0 40 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.926 114.2 47.5 -66.3 -44.0 12.9 -30.2 -10.4 58 54 A F H X S+ 0 0 0 -4,-3.0 4,-3.2 -5,-0.2 -21,-0.3 0.890 108.4 55.7 -60.2 -42.9 13.8 -26.6 -9.4 59 55 A L H X S+ 0 0 27 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.928 105.5 51.2 -59.8 -43.2 12.9 -27.4 -5.8 60 56 A Q H < S+ 0 0 104 -4,-2.1 4,-0.3 1,-0.2 -1,-0.2 0.957 114.5 43.5 -59.5 -47.1 15.4 -30.2 -5.7 61 57 A D H >< S+ 0 0 43 -4,-2.1 3,-1.4 1,-0.2 -1,-0.2 0.917 113.7 51.6 -62.4 -45.4 18.1 -28.0 -7.1 62 58 A N H >X S+ 0 0 2 -4,-3.2 3,-2.0 1,-0.3 4,-1.3 0.787 96.0 66.7 -64.4 -30.7 17.2 -25.1 -4.8 63 59 A R T 3< S+ 0 0 82 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.555 83.1 75.3 -74.8 -4.6 17.3 -27.1 -1.7 64 60 A L T <4 S+ 0 0 140 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.603 110.6 30.9 -68.7 -18.0 21.1 -27.5 -2.2 65 61 A L T <4 S+ 0 0 70 -3,-2.0 2,-0.3 1,-0.2 -2,-0.2 0.618 137.1 18.4-109.3 -26.2 21.1 -23.8 -1.0 66 62 A D >< - 0 0 55 -4,-1.3 3,-1.4 1,-0.1 -1,-0.2 -0.809 55.5-168.9-153.2 100.4 18.1 -23.7 1.4 67 63 A R T 3 S+ 0 0 158 -2,-0.3 -4,-0.1 1,-0.2 -1,-0.1 0.713 85.8 67.1 -61.6 -25.0 16.6 -27.0 2.8 68 64 A S T 3 S+ 0 0 85 2,-0.0 -1,-0.2 -5,-0.0 -5,-0.1 0.583 73.8 111.9 -76.9 -14.3 13.6 -25.1 4.1 69 65 A L < - 0 0 8 -3,-1.4 2,-0.3 -7,-0.1 -6,-0.0 -0.371 46.2-172.3 -61.0 145.2 12.2 -24.3 0.7 70 66 A T >> - 0 0 52 -2,-0.0 3,-1.8 1,-0.0 4,-0.5 -0.823 39.9 -96.6-128.8 167.1 9.0 -26.0 -0.3 71 67 A L H >> S+ 0 0 31 1,-0.3 3,-1.8 -2,-0.3 4,-1.2 0.889 120.9 57.3 -52.6 -43.6 7.1 -26.1 -3.6 72 68 A K H 34 S+ 0 0 147 1,-0.3 -1,-0.3 2,-0.2 -3,-0.0 0.629 97.9 63.1 -69.1 -13.0 4.7 -23.3 -2.7 73 69 A D H <4 S+ 0 0 53 -3,-1.8 -1,-0.3 1,-0.1 -2,-0.2 0.665 115.8 28.2 -77.9 -20.4 7.7 -21.0 -2.1 74 70 A I H << S+ 0 0 0 -3,-1.8 -35,-2.2 -4,-0.5 2,-0.3 0.437 121.6 44.2-124.6 -2.7 8.8 -21.2 -5.8 75 71 A S < + 0 0 5 -4,-1.2 -1,-0.3 -37,-0.2 -34,-0.2 -0.974 53.0 170.8-148.3 130.6 5.6 -21.8 -7.8 76 72 A F + 0 0 38 -36,-2.1 2,-0.5 -2,-0.3 -35,-0.2 0.696 65.4 44.1-121.6 -30.1 2.3 -20.0 -7.1 77 73 A Y E +f 41 0B 32 -37,-2.2 -35,-2.5 2,-0.0 2,-0.4 -0.965 66.9 171.5-128.1 113.8 -0.3 -20.7 -9.8 78 74 A R E -f 42 0B 48 -2,-0.5 2,-0.3 -37,-0.2 -35,-0.2 -0.982 4.8-179.7-133.5 131.4 -0.5 -24.4 -10.8 79 75 A Y - 0 0 6 -37,-2.1 -34,-2.5 -2,-0.4 10,-0.1 -0.937 32.2-141.0-137.0 150.0 -3.1 -26.1 -13.0 80 76 A H S S+ 0 0 112 -2,-0.3 -1,-0.1 -36,-0.2 -37,-0.1 0.870 75.5 95.0 -73.3 -36.3 -4.0 -29.5 -14.4 81 77 A K S S- 0 0 74 -37,-0.1 -37,-1.7 7,-0.1 2,-1.2 -0.255 73.2-135.4 -65.4 139.8 -5.0 -28.4 -17.9 82 78 A V S S+ 0 0 130 -39,-0.2 2,-0.3 -38,-0.1 -1,-0.1 -0.741 71.9 89.5 -93.2 85.4 -2.3 -28.5 -20.6 83 79 A S S S- 0 0 32 -2,-1.2 -40,-0.1 2,-0.0 -39,-0.0 -0.913 87.9 -48.1-159.9 179.1 -3.1 -25.1 -22.0 84 80 A A > - 0 0 28 -2,-0.3 4,-2.2 1,-0.1 3,-0.4 -0.327 58.5-116.5 -60.3 145.4 -2.3 -21.4 -21.8 85 81 A P H > S+ 0 0 1 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.869 110.9 59.1 -58.8 -39.0 -2.5 -20.3 -18.2 86 82 A L H > S+ 0 0 18 42,-2.1 4,-2.4 1,-0.2 5,-0.2 0.920 109.3 44.0 -55.1 -48.1 -5.4 -17.9 -18.8 87 83 A I H > S+ 0 0 67 -3,-0.4 4,-2.1 41,-0.3 5,-0.2 0.914 112.9 50.1 -64.9 -43.5 -7.6 -20.7 -20.0 88 84 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 5,-0.4 0.932 112.5 48.7 -61.7 -43.4 -6.5 -23.1 -17.3 89 85 A Q H X S+ 0 0 8 -4,-2.9 4,-2.7 -5,-0.2 7,-0.3 0.934 109.9 50.5 -61.5 -48.3 -7.2 -20.5 -14.6 90 86 A Q H < S+ 0 0 88 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.847 118.1 40.1 -60.7 -34.4 -10.7 -19.6 -16.0 91 87 A E H < S+ 0 0 117 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.905 128.3 26.2 -81.1 -42.3 -11.6 -23.3 -16.0 92 88 A E H < S+ 0 0 73 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.718 136.0 20.6 -99.1 -23.5 -10.1 -24.6 -12.8 93 89 A D >< + 0 0 71 -4,-2.7 3,-2.2 -5,-0.4 -1,-0.2 -0.457 65.8 167.1-146.8 63.2 -9.9 -21.5 -10.5 94 90 A P T 3 S+ 0 0 81 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.737 76.0 51.8 -57.6 -28.3 -12.5 -19.0 -11.9 95 91 A N T 3 S+ 0 0 155 1,-0.2 -5,-0.1 -6,-0.1 -6,-0.0 0.436 102.3 63.9 -92.1 2.8 -12.4 -16.8 -8.8 96 92 A A < - 0 0 31 -3,-2.2 -1,-0.2 -7,-0.3 3,-0.1 -0.612 66.6-171.1-128.8 77.4 -8.6 -16.4 -8.7 97 93 A P - 0 0 81 0, 0.0 2,-0.2 0, 0.0 33,-0.1 -0.293 43.6 -90.6 -57.1 148.3 -7.2 -14.6 -11.7 98 94 A I - 0 0 6 31,-0.4 2,-0.7 1,-0.1 31,-0.0 -0.413 40.6-148.7 -62.6 129.6 -3.4 -14.7 -11.9 99 95 A D > - 0 0 74 -2,-0.2 4,-2.2 1,-0.1 5,-0.1 -0.866 16.5-176.4-108.9 102.5 -2.1 -11.6 -10.1 100 96 A T H > S+ 0 0 2 -2,-0.7 4,-2.3 1,-0.2 -1,-0.1 0.755 83.3 60.3 -77.7 -19.6 1.1 -10.4 -11.6 101 97 A D H > S+ 0 0 105 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.945 108.2 46.2 -67.0 -43.3 1.6 -7.6 -9.0 102 98 A N H > S+ 0 0 53 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.949 113.4 49.1 -59.4 -47.6 1.6 -10.3 -6.4 103 99 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 5,-0.3 0.892 107.6 54.1 -58.9 -42.3 4.0 -12.4 -8.5 104 100 A T H X S+ 0 0 25 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.926 110.5 46.9 -62.2 -44.2 6.3 -9.4 -9.0 105 101 A Q H X S+ 0 0 87 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.942 113.3 47.7 -60.7 -46.6 6.5 -8.9 -5.2 106 102 A R H X S+ 0 0 111 -4,-2.5 4,-0.8 2,-0.2 -2,-0.2 0.912 114.7 45.9 -64.9 -43.0 7.2 -12.5 -4.5 107 103 A L H >< S+ 0 0 0 -4,-2.7 3,-0.9 1,-0.2 4,-0.5 0.934 112.4 49.8 -66.3 -43.9 9.9 -12.8 -7.2 108 104 A H H >< S+ 0 0 70 -4,-2.5 3,-1.4 -5,-0.3 4,-0.4 0.834 98.7 67.6 -67.7 -27.0 11.6 -9.6 -6.2 109 105 A N H >< S+ 0 0 84 -4,-1.9 3,-1.3 1,-0.3 4,-0.4 0.875 93.2 60.4 -60.7 -29.2 11.7 -10.7 -2.6 110 106 A F G XX S+ 0 0 31 -3,-0.9 4,-1.4 -4,-0.8 3,-0.6 0.718 86.9 74.1 -71.5 -16.5 14.1 -13.4 -3.6 111 107 A T G <4 S+ 0 0 8 -3,-1.4 -108,-2.6 -4,-0.5 -1,-0.3 0.660 88.3 63.2 -71.1 -12.8 16.6 -10.7 -4.8 112 108 A K G <4 S+ 0 0 138 -3,-1.3 -1,-0.2 -4,-0.4 -2,-0.2 0.890 115.4 27.4 -69.0 -40.1 17.3 -10.1 -1.1 113 109 A T T <4 S+ 0 0 77 -3,-0.6 2,-0.3 -4,-0.4 -2,-0.2 0.476 117.5 57.1-108.4 -4.9 18.7 -13.5 -0.6 114 110 A Y < - 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0 0 10 -29,-3.0 2,-0.7 -2,-0.4 -27,-0.2 -0.773 23.4-163.3 -88.2 93.4 19.3 -25.4 -27.2 180 176 A L - 0 0 25 -2,-1.1 2,-0.1 -29,-0.1 3,-0.1 -0.758 8.4-147.7 -88.8 113.0 21.4 -27.7 -29.4 181 177 A K > - 0 0 117 -2,-0.7 3,-1.5 1,-0.1 2,-0.0 -0.404 24.0 -91.9 -83.5 153.4 20.7 -31.2 -28.5 182 178 A G T 3 S+ 0 0 76 1,-0.2 -1,-0.1 -2,-0.1 3,-0.1 -0.351 110.1 28.3 -58.6 144.9 23.1 -34.1 -28.6 183 179 A N T 3 S+ 0 0 108 1,-0.2 2,-0.8 -3,-0.1 -1,-0.2 0.378 87.8 119.6 79.0 4.7 23.1 -36.0 -31.8 184 180 A N < + 0 0 28 -3,-1.5 -1,-0.2 1,-0.2 4,-0.1 -0.845 13.2 143.2-102.5 103.8 21.9 -33.1 -33.9 185 181 A T > + 0 0 110 -2,-0.8 4,-0.9 2,-0.1 3,-0.4 0.420 60.4 80.9-109.8 -10.4 24.5 -32.2 -36.6 186 182 A A H >> S+ 0 0 59 1,-0.2 4,-2.4 -3,-0.2 3,-0.7 0.885 84.5 66.4 -57.3 -37.3 21.8 -31.3 -39.3 187 183 A F H 3>>S+ 0 0 4 1,-0.2 5,-2.7 2,-0.2 4,-1.7 0.909 96.9 51.4 -47.6 -46.3 21.7 -28.0 -37.4 188 184 A H H 345S+ 0 0 82 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.2 0.816 117.1 38.2 -66.7 -32.9 25.2 -27.2 -38.5 189 185 A S H <<5S+ 0 0 91 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.736 127.8 29.8 -83.2 -31.0 24.5 -27.9 -42.2 190 186 A I H <5S+ 0 0 96 -4,-2.4 4,-0.2 -5,-0.1 -3,-0.2 0.836 132.2 14.1-104.7 -50.5 20.9 -26.5 -42.5 191 187 A S T >X5S+ 0 0 3 -4,-1.7 4,-1.8 -5,-0.4 3,-1.1 0.811 108.5 70.6-104.7 -39.0 20.4 -23.6 -40.0 192 188 A L H 3> S+ 0 0 69 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.894 108.4 41.2 -57.0 -35.9 24.9 -20.9 -42.0 194 190 A Y H <> S+ 0 0 90 -3,-1.1 4,-3.4 2,-0.2 5,-0.3 0.896 109.9 56.5 -78.2 -36.8 22.2 -18.3 -41.6 195 191 A I H X S+ 0 0 4 -4,-1.8 4,-2.3 1,-0.2 11,-0.3 0.929 108.2 50.4 -55.7 -42.5 22.7 -17.8 -37.9 196 192 A E H X S+ 0 0 119 -4,-2.8 4,-1.3 2,-0.2 -1,-0.2 0.933 112.8 45.1 -62.5 -46.0 26.3 -17.0 -38.7 197 193 A L H >X S+ 0 0 105 -4,-1.6 4,-0.9 -5,-0.3 3,-0.5 0.951 111.9 51.9 -61.1 -47.4 25.2 -14.4 -41.4 198 194 A F H >X S+ 0 0 23 -4,-3.4 3,-1.0 1,-0.2 4,-0.8 0.912 106.2 55.4 -54.6 -42.9 22.6 -12.9 -39.2 199 195 A N H 3< S+ 0 0 49 -4,-2.3 3,-0.3 1,-0.3 -1,-0.2 0.800 103.2 54.3 -67.2 -28.3 25.2 -12.5 -36.4 200 196 A T H << S+ 0 0 113 -4,-1.3 -1,-0.3 -3,-0.5 -2,-0.2 0.750 115.6 40.5 -70.8 -19.7 27.5 -10.5 -38.7 201 197 A R H << S+ 0 0 217 -3,-1.0 2,-0.3 -4,-0.9 -2,-0.2 0.422 106.8 74.0-109.1 -2.2 24.6 -8.1 -39.4 202 198 A S < - 0 0 35 -4,-0.8 4,-0.0 -3,-0.3 0, 0.0 -0.818 62.0-148.4-120.4 144.4 23.0 -7.8 -35.9 203 199 A N S S+ 0 0 178 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.1 0.586 99.3 48.2 -82.0 -9.8 24.1 -6.0 -32.8 204 200 A N S S- 0 0 40 -29,-0.0 -1,-0.2 2,-0.0 -28,-0.0 -0.861 87.0-155.2-132.6 94.4 22.5 -8.8 -30.7 205 201 A P - 0 0 43 0, 0.0 2,-0.5 0, 0.0 -29,-0.5 -0.316 17.1-119.5 -80.4 156.2 23.5 -12.2 -31.9 206 202 A I - 0 0 2 -11,-0.3 -29,-0.2 -31,-0.1 2,-0.2 -0.792 39.7-166.3 -85.9 124.3 21.8 -15.5 -31.6 207 203 A V E -e 177 0A 25 -31,-2.3 -29,-2.8 -2,-0.5 2,-0.6 -0.597 25.5-110.0-108.1 170.1 24.0 -17.8 -29.6 208 204 A I E > -e 178 0A 10 -31,-0.2 3,-1.4 -2,-0.2 4,-0.4 -0.914 25.4-141.7 -98.6 124.3 24.1 -21.5 -29.0 209 205 A F G > S+ 0 0 1 -31,-2.8 3,-2.3 -2,-0.6 4,-0.2 0.904 98.7 54.7 -53.8 -45.8 23.2 -22.2 -25.3 210 206 A Q G 3 S+ 0 0 80 -32,-0.5 -1,-0.3 1,-0.3 3,-0.3 0.702 111.5 45.4 -66.5 -22.8 25.8 -25.0 -24.9 211 207 A Q G < S+ 0 0 143 -3,-1.4 -1,-0.3 1,-0.1 -2,-0.2 0.413 111.3 58.5 -87.3 -3.1 28.6 -22.7 -26.1 212 208 A S <> + 0 0 7 -3,-2.3 4,-2.9 -4,-0.4 5,-0.3 0.090 52.7 117.6-129.1 23.4 27.4 -19.9 -24.0 213 209 A L H > S+ 0 0 42 -3,-0.3 4,-2.3 1,-0.2 5,-0.2 0.935 90.0 42.0 -62.5 -41.5 27.3 -20.6 -20.2 214 210 A K H > S+ 0 0 98 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.942 115.9 48.7 -68.1 -44.3 29.9 -17.9 -19.4 215 211 A V H > S+ 0 0 82 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.887 114.1 46.5 -59.4 -43.6 28.5 -15.4 -21.9 216 212 A L H X S+ 0 0 2 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.873 110.3 51.8 -73.9 -35.1 25.0 -15.9 -20.5 217 213 A M H X S+ 0 0 28 -4,-2.3 4,-1.8 -5,-0.3 -2,-0.2 0.932 111.9 48.2 -58.7 -45.7 26.1 -15.7 -16.9 218 214 A S H X S+ 0 0 73 -4,-2.5 4,-1.4 1,-0.2 -2,-0.2 0.933 112.1 49.1 -59.2 -50.1 27.8 -12.4 -17.8 219 215 A F H < S+ 0 0 18 -4,-2.5 3,-0.5 1,-0.2 -1,-0.2 0.927 111.5 48.9 -54.1 -49.1 24.7 -11.2 -19.5 220 216 A A H < S+ 0 0 1 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.837 119.3 37.3 -64.6 -33.3 22.5 -12.1 -16.6 221 217 A L H < S+ 0 0 48 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.520 86.8 117.0 -98.3 -8.3 24.7 -10.4 -14.0 222 218 A K < - 0 0 104 -4,-1.4 -3,-0.0 -3,-0.5 -4,-0.0 -0.343 68.6 -8.6 -73.1 147.8 26.0 -7.3 -15.8 223 219 A G 0 0 56 -2,-0.1 0, 0.0 0, 0.0 0, 0.0 -0.221 360.0 360.0 73.9-162.8 25.2 -3.8 -14.6 224 220 A S 0 0 132 -220,-0.0 0, 0.0 -223,-0.0 0, 0.0 -0.152 360.0 360.0 -71.8 360.0 22.8 -2.6 -11.9