==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 10-JUL-09 3I8X . COMPND 2 MOLECULE: FERROUS IRON TRANSPORT PROTEIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.PETERMANN,G.HANSEN,T.HOGG,R.HILGENFELD . 780 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35594.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 568 72.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 71 9.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 47 6.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.6 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 . 3 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 . 63 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 82 10.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 276 35.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 2.1 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 2 0 4 5 0 4 6 4 1 0 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 3 0 4 5 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 . 5 0 0 0 5 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 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 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 1 A M 0 0 127 0, 0.0 2,-0.5 0, 0.0 296,-0.1 0.000 360.0 360.0 360.0 141.6 6.4 2.7 51.4 2 2 A K - 0 0 117 294,-0.2 293,-2.6 291,-0.1 49,-0.2 -0.658 360.0-155.1 -71.7 123.2 8.3 -0.1 53.2 3 3 A K - 0 0 57 -2,-0.5 2,-0.5 291,-0.2 49,-0.2 -0.516 22.0-104.4 -95.4 162.7 10.3 1.6 56.0 4 4 A L E -a 52 0A 0 47,-3.1 49,-2.9 290,-0.2 2,-0.6 -0.827 40.0-143.5 -86.1 125.4 13.5 0.5 57.7 5 5 A T E -a 53 0A 30 -2,-0.5 80,-3.1 47,-0.2 81,-1.4 -0.848 20.6-178.8-104.7 120.5 12.5 -0.8 61.1 6 6 A I E -ab 54 86A 0 47,-2.6 49,-3.0 -2,-0.6 2,-0.4 -0.950 17.3-146.6-119.2 131.2 14.8 -0.2 64.1 7 7 A G E -ab 55 87A 0 79,-2.3 81,-2.9 -2,-0.4 2,-0.6 -0.817 11.7-148.0 -91.8 134.9 14.2 -1.4 67.7 8 8 A L E +ab 56 88A 0 47,-2.8 49,-2.2 -2,-0.4 2,-0.3 -0.947 29.4 165.9-107.1 116.9 15.5 0.9 70.4 9 9 A I E + b 0 89A 0 79,-2.4 81,-2.6 -2,-0.6 2,-0.3 -0.977 6.5 125.0-137.0 144.1 16.6 -1.1 73.4 10 10 A G E - b 0 90A 0 -2,-0.3 50,-1.8 48,-0.3 81,-0.1 -0.957 57.2 -68.0-179.1 172.4 18.6 -0.4 76.6 11 11 A N > - 0 0 7 79,-0.6 3,-0.7 -2,-0.3 5,-0.3 -0.211 68.9 -77.7 -65.9 164.9 18.6 -0.6 80.3 12 12 A P T 3 S+ 0 0 86 0, 0.0 -1,-0.2 0, 0.0 48,-0.0 -0.378 115.8 15.0 -62.1 148.0 16.3 1.8 82.3 13 13 A N T 3 S+ 0 0 152 -3,-0.1 -2,-0.1 1,-0.1 0, 0.0 0.860 86.0 124.9 52.4 47.1 17.6 5.4 82.6 14 14 A S S < S- 0 0 2 -3,-0.7 79,-0.1 76,-0.0 104,-0.1 0.422 90.0 -91.7-108.1 -6.4 20.2 5.0 79.8 15 15 A G S > S+ 0 0 14 -4,-0.1 4,-2.9 103,-0.1 5,-0.2 0.583 85.6 132.5 103.3 17.7 19.1 7.9 77.6 16 16 A K H > S+ 0 0 20 -5,-0.3 4,-3.1 2,-0.2 5,-0.2 0.957 74.5 44.1 -69.6 -51.1 16.8 5.9 75.5 17 17 A T H > S+ 0 0 67 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.921 115.2 49.2 -54.5 -49.9 13.8 8.3 75.8 18 18 A T H > S+ 0 0 51 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.912 113.7 46.3 -59.2 -45.2 16.1 11.3 75.2 19 19 A L H X S+ 0 0 0 -4,-2.9 4,-1.4 2,-0.2 -2,-0.2 0.944 112.9 50.5 -62.1 -46.5 17.7 9.5 72.1 20 20 A F H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 3,-0.4 0.928 111.8 47.2 -54.9 -47.2 14.2 8.6 70.8 21 21 A N H X S+ 0 0 65 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.901 110.8 50.5 -67.4 -41.4 13.0 12.2 71.2 22 22 A Q H < S+ 0 0 90 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.725 116.2 44.0 -64.0 -26.1 16.0 13.8 69.5 23 23 A L H < S+ 0 0 3 -4,-1.4 -2,-0.2 -3,-0.4 23,-0.2 0.896 125.5 26.7 -86.5 -44.4 15.6 11.3 66.6 24 24 A T H >< S- 0 0 0 -4,-2.6 3,-1.9 1,-0.2 20,-0.3 0.727 78.8-179.9 -98.0 -24.9 11.9 11.5 66.0 25 25 A G T 3< S- 0 0 34 -4,-2.4 -1,-0.2 -5,-0.4 -2,-0.1 -0.340 74.9 -15.1 61.8-131.8 10.9 15.0 67.3 26 26 A S T 3 S+ 0 0 113 1,-0.2 2,-2.3 -2,-0.1 -1,-0.3 0.638 117.7 95.2 -74.3 -13.5 7.1 15.6 66.9 27 27 A R < + 0 0 123 -3,-1.9 17,-2.2 17,-0.2 2,-0.3 -0.434 63.0 107.4 -85.9 65.2 6.9 12.6 64.5 28 28 A Q E -C 43 0A 62 -2,-2.3 2,-0.3 15,-0.3 15,-0.3 -0.983 49.0-157.0-138.6 151.7 5.9 10.0 67.1 29 29 A R E -C 42 0A 172 13,-3.5 13,-2.6 -2,-0.3 2,-0.4 -0.953 7.7-150.2-123.3 153.1 2.8 8.1 68.1 30 30 A V E +C 41 0A 84 -2,-0.3 11,-0.2 11,-0.2 2,-0.2 -0.976 32.4 134.1-122.3 130.6 1.8 6.4 71.3 31 31 A G E -C 40 0A 38 9,-3.5 9,-2.0 -2,-0.4 2,-0.3 -0.616 50.1 -88.1-142.0-149.9 -0.4 3.4 71.7 32 32 A N E -C 39 0A 92 7,-0.3 7,-0.2 -2,-0.2 5,-0.1 -0.949 38.7 -95.0-132.0 151.9 -0.1 0.2 73.9 33 33 A W > - 0 0 18 5,-2.7 3,-2.0 -2,-0.3 2,-0.2 -0.395 64.5 -80.8 -63.0 140.9 1.6 -3.2 73.4 34 34 A A T 3 S- 0 0 103 1,-0.3 -1,-0.2 -2,-0.1 3,-0.1 -0.245 111.3 -1.5 -54.5 110.5 -1.0 -5.7 72.1 35 35 A G T 3 S+ 0 0 79 1,-0.3 2,-0.3 -2,-0.2 -1,-0.3 0.570 119.3 74.2 91.0 13.6 -3.1 -7.0 75.0 36 36 A V S < S- 0 0 46 -3,-2.0 -1,-0.3 2,-0.2 0, 0.0 -0.934 80.5-119.7-146.6 166.5 -1.4 -5.1 77.9 37 37 A T S S+ 0 0 141 -2,-0.3 2,-0.2 -5,-0.1 -3,-0.1 0.423 70.1 122.8 -93.4 0.3 -1.5 -1.6 79.2 38 38 A V S S- 0 0 31 -5,-0.1 -5,-2.7 1,-0.1 2,-0.2 -0.446 72.2-107.7 -62.7 129.2 2.2 -1.0 78.7 39 39 A E E -C 32 0A 106 -7,-0.2 2,-0.5 -2,-0.2 -7,-0.3 -0.455 27.4-157.2 -63.7 127.2 2.8 2.0 76.5 40 40 A R E -C 31 0A 73 -9,-2.0 -9,-3.5 -2,-0.2 2,-0.4 -0.967 17.1-175.5-104.6 129.8 4.0 1.3 72.9 41 41 A K E +CD 30 56A 37 15,-0.7 15,-2.3 -2,-0.5 2,-0.3 -0.978 8.8 162.2-136.4 124.5 5.7 4.3 71.5 42 42 A E E +CD 29 55A 17 -13,-2.6 -13,-3.5 -2,-0.4 2,-0.2 -0.973 5.7 172.7-146.1 160.1 7.2 4.7 68.0 43 43 A G E -CD 28 54A 2 11,-2.3 11,-2.5 -2,-0.3 2,-0.3 -0.851 21.7-107.7-152.3-168.9 8.2 7.5 65.6 44 44 A Q E + D 0 53A 57 -17,-2.2 2,-0.3 -20,-0.3 -17,-0.2 -0.926 28.7 152.9-136.4 147.0 9.9 8.4 62.3 45 45 A F E - D 0 52A 5 7,-1.5 7,-2.8 -2,-0.3 2,-0.3 -0.963 27.7-126.3-163.4 167.5 13.0 10.0 61.0 46 46 A S E - D 0 51A 56 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.854 12.4-170.0-119.2 152.6 15.2 10.0 57.9 47 47 A T - 0 0 16 3,-2.3 112,-0.1 -2,-0.3 108,-0.0 -0.477 54.7 -78.6-116.3-165.1 18.9 9.4 57.2 48 48 A T S S+ 0 0 130 -2,-0.2 111,-0.1 1,-0.2 110,-0.0 0.972 127.8 13.6 -63.0 -48.2 20.7 10.1 53.9 49 49 A D S S+ 0 0 53 247,-0.1 2,-0.4 -3,-0.0 248,-0.3 0.595 118.4 64.7-101.2 -18.6 19.3 6.9 52.3 50 50 A H - 0 0 9 246,-0.1 -3,-2.3 247,-0.1 2,-0.5 -0.885 55.0-147.5-127.8 145.3 16.6 5.6 54.6 51 51 A Q E - D 0 46A 76 244,-1.7 -47,-3.1 -2,-0.4 2,-0.4 -0.943 37.8-158.2-101.7 123.5 13.2 6.3 56.0 52 52 A V E -aD 4 45A 0 -7,-2.8 -7,-1.5 -2,-0.5 2,-0.5 -0.841 24.4-156.7-115.7 138.2 13.1 4.8 59.4 53 53 A T E -aD 5 44A 16 -49,-2.9 -47,-2.6 -2,-0.4 2,-0.6 -0.988 20.8-158.3-103.5 118.1 10.4 3.6 61.9 54 54 A L E -aD 6 43A 0 -11,-2.5 -11,-2.3 -2,-0.5 2,-0.7 -0.904 2.7-162.2-100.7 115.9 11.9 3.7 65.4 55 55 A V E -aD 7 42A 2 -49,-3.0 -47,-2.8 -2,-0.6 2,-0.4 -0.921 11.0-145.2-100.1 112.0 10.2 1.4 67.9 56 56 A D E -aD 8 41A 15 -15,-2.3 -15,-0.7 -2,-0.7 -47,-0.1 -0.615 17.2-158.9 -71.5 126.8 10.9 2.3 71.5 57 57 A L - 0 0 1 -49,-2.2 -47,-0.2 -2,-0.4 3,-0.1 -0.836 28.0 -91.2-107.4 151.7 11.1 -0.8 73.6 58 58 A P - 0 0 15 0, 0.0 -48,-0.3 0, 0.0 -1,-0.1 -0.248 51.6 -94.8 -63.5 146.3 10.6 -0.9 77.4 59 59 A G + 0 0 15 -50,-0.1 2,-0.3 -48,-0.1 -48,-0.3 -0.322 53.7 170.5 -60.4 136.5 13.8 -0.6 79.5 60 60 A T - 0 0 9 -50,-1.8 42,-0.1 -3,-0.1 3,-0.1 -0.997 43.1-147.3-153.9 144.0 15.3 -3.9 80.6 61 61 A Y S S- 0 0 62 -2,-0.3 41,-0.3 1,-0.2 2,-0.3 0.744 88.4 -12.0 -74.7 -27.8 18.5 -5.3 82.2 62 62 A S - 0 0 15 2,-0.1 -1,-0.2 -52,-0.1 14,-0.2 -0.961 56.6-115.5-162.0 170.8 18.1 -8.5 80.1 63 63 A L S S+ 0 0 0 -2,-0.3 2,-0.5 -3,-0.1 39,-0.0 -0.055 74.8 119.2-101.0 25.9 15.9 -10.6 77.8 64 64 A T 0 0 31 1,-0.1 -2,-0.1 148,-0.0 -3,-0.1 -0.846 360.0 360.0-109.2 131.0 15.7 -13.4 80.3 65 65 A T 0 0 35 -2,-0.5 -1,-0.1 7,-0.1 3,-0.1 0.559 360.0 360.0-118.4 360.0 12.4 -14.7 81.9 66 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 67 69 A Q 0 0 251 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 63.1 8.7 -12.7 88.8 68 70 A T - 0 0 51 1,-0.1 5,-0.1 -3,-0.1 -3,-0.1 -0.281 360.0-114.3 -66.6 121.0 10.0 -11.3 85.6 69 71 A S > - 0 0 65 -2,-0.1 4,-1.5 1,-0.1 -1,-0.1 0.029 14.9-120.9 -50.0 154.4 8.6 -7.9 84.6 70 72 A L H > S+ 0 0 78 2,-0.2 4,-3.6 1,-0.2 5,-0.3 0.906 110.0 64.5 -57.0 -50.5 6.4 -7.3 81.6 71 73 A D H > S+ 0 0 61 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.852 104.1 47.3 -42.1 -49.5 8.9 -4.8 80.1 72 74 A E H > S+ 0 0 5 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.906 114.5 43.6 -63.2 -50.4 11.4 -7.6 79.8 73 75 A Q H X S+ 0 0 58 -4,-1.5 4,-2.7 2,-0.2 -2,-0.2 0.894 115.3 51.5 -63.7 -39.1 9.0 -10.1 78.2 74 76 A I H X S+ 0 0 14 -4,-3.6 4,-2.0 2,-0.2 -2,-0.2 0.911 112.4 45.1 -59.6 -46.0 7.7 -7.3 75.9 75 77 A A H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.3 -2,-0.2 0.944 116.6 45.3 -67.8 -44.1 11.2 -6.4 74.8 76 78 A C H X S+ 0 0 3 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.912 110.2 52.7 -67.8 -46.1 12.3 -10.0 74.3 77 79 A H H X S+ 0 0 93 -4,-2.7 4,-0.8 -5,-0.2 -1,-0.2 0.925 111.2 48.7 -54.9 -46.5 9.1 -10.9 72.4 78 80 A Y H >X>S+ 0 0 7 -4,-2.0 3,-1.0 -5,-0.2 4,-0.6 0.941 110.9 48.4 -57.7 -50.4 9.7 -8.0 70.0 79 81 A I H ><5S+ 0 0 7 -4,-2.2 3,-0.7 1,-0.3 -2,-0.2 0.901 113.5 49.3 -56.9 -42.4 13.4 -8.8 69.4 80 82 A L H 3<5S+ 0 0 19 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.591 94.9 75.4 -74.9 -13.2 12.4 -12.4 68.7 81 83 A S H <<5S- 0 0 58 -3,-1.0 -1,-0.2 -4,-0.8 -2,-0.2 0.799 93.2-132.3 -70.1 -29.4 9.5 -11.4 66.3 82 84 A G T <<5S+ 0 0 58 -3,-0.7 -3,-0.1 -4,-0.6 -2,-0.1 0.529 71.5 120.9 83.5 7.9 11.8 -10.5 63.3 83 85 A D < + 0 0 103 -5,-0.5 2,-0.2 2,-0.0 -78,-0.2 0.871 56.8 73.5 -69.3 -39.6 10.0 -7.2 62.7 84 86 A A - 0 0 15 -6,-0.4 -78,-0.2 1,-0.1 3,-0.1 -0.578 63.0-158.3 -78.5 139.2 13.1 -5.1 63.2 85 87 A D S S- 0 0 47 -80,-3.1 2,-0.3 1,-0.3 -79,-0.2 0.656 81.2 -8.0 -84.7 -24.1 15.8 -5.0 60.5 86 88 A L E -b 6 0A 0 -81,-1.4 -79,-2.3 25,-0.1 2,-0.4 -0.979 66.3-126.9-163.4 169.0 18.2 -3.8 63.2 87 89 A L E -be 7 113A 1 25,-2.2 27,-2.0 -2,-0.3 2,-0.6 -0.911 5.4-147.6-122.0 147.2 18.5 -2.6 66.8 88 90 A I E -be 8 114A 0 -81,-2.9 -79,-2.4 -2,-0.4 2,-0.7 -0.984 17.8-158.2-112.2 113.9 20.0 0.4 68.5 89 91 A N E -be 9 115A 1 25,-2.3 27,-2.7 -2,-0.6 2,-0.6 -0.855 5.6-151.7 -95.2 106.2 21.3 -0.7 71.9 90 92 A V E -be 10 116A 0 -81,-2.6 -79,-0.6 -2,-0.7 2,-0.4 -0.776 18.5-170.5 -84.6 115.9 21.6 2.4 74.0 91 93 A V E - e 0 117A 0 25,-3.0 27,-3.4 -2,-0.6 2,-0.8 -0.912 22.5-132.6-115.7 133.8 24.4 1.7 76.5 92 94 A D E > - e 0 118A 11 -2,-0.4 3,-1.3 3,-0.3 7,-0.3 -0.803 12.9-158.0 -89.0 112.5 25.2 3.8 79.5 93 95 A A G > S+ 0 0 0 25,-3.2 3,-0.7 -2,-0.8 -1,-0.2 0.677 88.9 63.8 -64.4 -18.0 29.0 4.3 79.4 94 96 A S G 3 S+ 0 0 14 1,-0.3 -1,-0.2 24,-0.3 3,-0.1 0.625 115.0 30.0 -83.2 -12.2 29.1 5.1 83.2 95 97 A N G <> S+ 0 0 82 -3,-1.3 4,-1.9 1,-0.1 -1,-0.3 -0.466 79.1 153.5-139.5 60.9 27.8 1.6 84.0 96 98 A L H <> + 0 0 9 -3,-0.7 4,-2.0 1,-0.2 -2,-0.1 0.898 66.5 49.7 -65.5 -47.4 29.3 -0.3 81.1 97 99 A E H 4 S+ 0 0 67 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.870 113.6 45.3 -65.6 -44.3 29.6 -3.8 82.7 98 100 A R H >4 S+ 0 0 157 1,-0.2 3,-0.9 2,-0.2 4,-0.4 0.884 114.1 50.5 -58.7 -42.4 26.1 -3.9 83.9 99 101 A N H 3X S+ 0 0 7 -4,-1.9 4,-1.1 -7,-0.3 3,-0.4 0.759 99.1 65.7 -73.2 -27.8 24.7 -2.5 80.6 100 102 A L H 3X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.606 81.5 77.4 -71.8 -12.5 26.6 -5.1 78.5 101 103 A Y H <> S+ 0 0 11 -3,-0.9 4,-1.5 -4,-0.4 -1,-0.2 0.965 101.6 40.4 -58.8 -49.1 24.6 -8.1 79.9 102 104 A L H > S+ 0 0 0 -4,-0.4 4,-1.8 -3,-0.4 -2,-0.2 0.897 111.7 57.0 -62.6 -44.6 21.8 -7.0 77.6 103 105 A T H X S+ 0 0 0 -4,-1.1 4,-2.3 1,-0.2 -1,-0.2 0.914 106.1 49.4 -53.9 -47.0 24.1 -6.3 74.7 104 106 A L H X S+ 0 0 3 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.866 107.3 55.3 -62.1 -39.0 25.6 -9.8 74.7 105 107 A Q H X S+ 0 0 3 -4,-1.5 4,-1.1 2,-0.2 -1,-0.2 0.888 110.9 44.6 -59.3 -44.6 22.1 -11.3 74.7 106 108 A L H <>S+ 0 0 0 -4,-1.8 5,-1.4 2,-0.2 4,-0.5 0.860 113.1 50.7 -66.4 -42.4 21.3 -9.3 71.6 107 109 A L H ><5S+ 0 0 4 -4,-2.3 3,-0.7 1,-0.2 -2,-0.2 0.840 106.9 53.9 -67.0 -36.2 24.6 -10.2 69.9 108 110 A E H 3<5S+ 0 0 25 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.802 104.6 55.7 -69.9 -26.9 24.1 -13.9 70.7 109 111 A L T 3<5S- 0 0 4 -4,-1.1 -1,-0.2 -5,-0.2 -2,-0.2 0.615 109.4-129.2 -74.8 -15.5 20.7 -13.8 68.9 110 112 A G T < 5 + 0 0 33 -3,-0.7 57,-0.2 -4,-0.5 -3,-0.2 0.687 50.4 154.4 78.7 21.3 22.5 -12.4 65.8 111 113 A I < - 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0 0 4 -5,-2.5 4,-0.4 1,-0.2 -1,-0.3 -0.616 22.7-170.4 -72.6 119.4 14.1 -19.5 81.4 211 213 A I S > S+ 0 0 102 -2,-0.5 3,-1.0 2,-0.2 4,-0.4 0.877 79.2 57.8 -83.3 -37.1 10.4 -20.5 81.2 212 214 A Y G > S+ 0 0 62 1,-0.2 3,-1.7 2,-0.2 4,-0.4 0.889 99.1 60.7 -59.7 -41.5 9.3 -18.1 78.5 213 215 A S G >> S+ 0 0 3 1,-0.3 4,-0.9 2,-0.2 3,-0.9 0.732 91.4 68.7 -55.4 -29.2 11.9 -19.4 76.0 214 216 A R G <4 S+ 0 0 87 -3,-1.0 7,-0.3 -4,-0.4 -1,-0.3 0.760 90.7 62.4 -64.0 -24.9 10.2 -22.9 76.2 215 217 A A G <4 S+ 0 0 81 -3,-1.7 3,-0.3 -4,-0.4 -1,-0.2 0.713 105.2 44.9 -74.2 -27.5 7.2 -21.5 74.4 216 218 A Y T <4 S+ 0 0 52 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.2 0.699 100.9 72.8 -80.7 -21.5 9.3 -20.7 71.3 217 219 A A S >< S- 0 0 0 -4,-0.9 3,-2.4 1,-0.2 -2,-0.2 0.403 75.6-165.9 -82.8 -1.1 11.1 -24.1 71.4 218 220 A G G > S- 0 0 38 -3,-0.3 3,-1.0 1,-0.3 -1,-0.2 -0.273 74.0 -1.9 51.4-121.9 8.2 -26.3 70.2 219 221 A E G > S+ 0 0 126 -30,-0.6 3,-1.0 1,-0.2 4,-0.4 0.463 114.9 85.2 -83.6 -0.8 9.0 -30.0 70.9 220 222 A A G X> S+ 0 0 0 -3,-2.4 3,-1.9 1,-0.2 4,-0.5 0.858 78.7 72.5 -58.1 -33.3 12.5 -29.2 72.4 221 223 A S G X4 S+ 0 0 50 -3,-1.0 3,-0.6 -7,-0.3 4,-0.4 0.769 90.6 54.4 -53.1 -32.8 10.5 -28.6 75.6 222 224 A Q G <4 S+ 0 0 129 -3,-1.0 -1,-0.3 1,-0.2 4,-0.2 0.677 107.4 50.9 -77.8 -16.9 9.9 -32.4 76.0 223 225 A H G <> S+ 0 0 94 -3,-1.9 4,-1.2 -4,-0.4 3,-0.2 0.489 86.1 89.3 -98.0 -3.3 13.7 -33.1 75.8 224 226 A L H S+ 0 0 122 -4,-0.4 4,-1.4 1,-0.2 -1,-0.2 0.868 111.1 47.1 -57.0 -40.5 14.6 -32.6 81.7 226 228 A A H > S+ 0 0 48 -3,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.760 110.2 52.9 -71.3 -31.7 16.9 -35.3 80.2 227 229 A A H X S+ 0 0 0 -4,-1.2 4,-1.9 2,-0.2 -2,-0.2 0.894 111.5 46.5 -70.6 -40.6 19.3 -32.6 78.9 228 230 A L H X S+ 0 0 33 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.799 106.2 59.3 -70.9 -29.1 19.4 -31.3 82.4 229 231 A A H X S+ 0 0 45 -4,-1.4 4,-1.1 2,-0.2 -2,-0.2 0.951 107.9 45.6 -64.0 -49.7 19.9 -34.8 83.9 230 232 A R H >X S+ 0 0 117 -4,-1.7 4,-1.2 1,-0.2 3,-0.6 0.938 112.3 50.0 -56.1 -52.2 23.1 -35.3 81.9 231 233 A L H 3X S+ 0 0 0 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.839 105.4 56.4 -60.8 -36.2 24.6 -31.8 82.7 232 234 A R H 3< S+ 0 0 160 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.812 107.2 50.9 -65.5 -31.1 23.9 -32.2 86.5 233 235 A N H << S+ 0 0 145 -4,-1.1 -1,-0.2 -3,-0.6 -2,-0.2 0.780 114.5 43.7 -71.5 -29.4 26.0 -35.4 86.3 234 236 A E H < S+ 0 0 97 -4,-1.2 2,-0.3 1,-0.2 -2,-0.2 0.698 123.8 5.1 -88.7 -23.0 28.8 -33.5 84.5 235 237 A M S < S- 0 0 31 -4,-1.8 2,-0.5 0, 0.0 -1,-0.2 -0.996 73.8 -95.2-160.3 157.7 29.0 -30.3 86.6 236 238 A D S S- 0 0 132 -2,-0.3 5,-0.1 1,-0.2 -4,-0.1 -0.706 102.0 -11.8 -78.4 121.9 27.8 -28.3 89.6 237 239 A D >> - 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