==== 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 3I92 . COMPND 2 MOLECULE: FERROUS IRON TRANSPORT PROTEIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR N.PETERMANN,G.HANSEN,T.HOGG,R.HILGENFELD . 778 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35950.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 572 73.5 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 . 42 5.4 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 . 59 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 77 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 288 37.0 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 2 0 3 0 3 5 1 3 5 4 2 1 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 1 5 4 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 . 4 1 0 0 4 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 0 132 0, 0.0 2,-0.5 0, 0.0 294,-0.1 0.000 360.0 360.0 360.0 169.5 5.7 2.5 51.4 2 2 A K - 0 0 114 292,-0.2 291,-2.5 288,-0.0 2,-0.2 -0.788 360.0-159.5 -85.3 127.1 7.7 -0.1 53.3 3 3 A K - 0 0 64 -2,-0.5 2,-0.7 289,-0.3 49,-0.2 -0.608 26.6 -99.7-103.5 164.8 10.0 1.6 55.9 4 4 A L E -a 52 0A 0 47,-2.0 49,-2.1 -2,-0.2 2,-0.6 -0.781 40.8-146.8 -82.8 113.7 13.1 0.5 57.8 5 5 A T E -a 53 0A 31 -2,-0.7 79,-2.9 47,-0.2 80,-1.4 -0.759 17.5-172.4 -91.2 121.5 11.8 -0.6 61.2 6 6 A I E -ab 54 85A 0 47,-2.7 49,-2.4 -2,-0.6 2,-0.5 -0.937 13.8-147.3-118.4 135.4 14.2 0.0 64.1 7 7 A G E -ab 55 86A 0 78,-2.3 80,-3.1 -2,-0.4 2,-0.8 -0.887 6.0-153.2-103.3 122.7 13.9 -1.1 67.7 8 8 A L E +ab 56 87A 0 47,-2.1 49,-1.4 -2,-0.5 2,-0.4 -0.825 28.0 168.8 -96.7 102.9 15.3 1.1 70.5 9 9 A I E + b 0 88A 0 78,-1.3 80,-2.2 -2,-0.8 2,-0.3 -0.924 7.8 121.9-123.8 142.2 16.2 -1.2 73.4 10 10 A G E - b 0 89A 0 -2,-0.4 50,-2.2 48,-0.2 80,-0.1 -0.969 55.8 -63.5-173.8 179.0 18.2 -0.6 76.6 11 11 A N > - 0 0 11 78,-0.7 3,-0.7 -2,-0.3 5,-0.2 -0.323 68.3 -76.2 -73.6 162.0 18.2 -0.7 80.4 12 12 A P T 3 S+ 0 0 87 0, 0.0 -1,-0.2 0, 0.0 48,-0.0 -0.359 115.8 11.3 -54.4 136.9 15.9 1.6 82.5 13 13 A N T 3 S+ 0 0 144 1,-0.1 -2,-0.1 -3,-0.1 0, 0.0 0.890 81.8 130.9 61.3 47.6 17.2 5.2 82.6 14 14 A S S < S- 0 0 1 -3,-0.7 103,-0.1 77,-0.0 -1,-0.1 0.048 87.8 -92.7-114.3 21.3 19.8 4.9 79.9 15 15 A G S > S+ 0 0 14 102,-0.1 4,-1.3 76,-0.1 5,-0.1 0.795 80.7 142.6 73.6 31.4 18.6 8.1 78.0 16 16 A K H > + 0 0 24 -5,-0.2 4,-1.9 2,-0.2 5,-0.1 0.931 68.1 41.2 -72.8 -49.1 16.3 6.1 75.8 17 17 A T H > S+ 0 0 59 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.844 110.4 58.0 -70.7 -35.5 13.4 8.5 75.5 18 18 A T H > S+ 0 0 54 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.895 109.7 46.0 -59.5 -40.3 15.6 11.5 75.2 19 19 A L H X S+ 0 0 0 -4,-1.3 4,-1.4 2,-0.2 -2,-0.2 0.899 109.0 55.9 -66.3 -43.0 17.2 9.8 72.1 20 20 A F H X S+ 0 0 0 -4,-1.9 4,-3.0 1,-0.2 3,-0.3 0.915 111.8 42.1 -54.8 -48.3 13.7 9.0 70.8 21 21 A N H X S+ 0 0 71 -4,-2.5 4,-2.8 1,-0.2 -1,-0.2 0.903 109.2 58.2 -68.0 -43.5 12.6 12.6 70.9 22 22 A Q H < S+ 0 0 95 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.747 117.5 35.2 -56.0 -27.5 15.9 13.8 69.5 23 23 A L H < S+ 0 0 3 -4,-1.4 -2,-0.2 -3,-0.3 23,-0.2 0.897 129.5 28.7 -88.9 -53.7 15.3 11.6 66.4 24 24 A T H >< S+ 0 0 0 -4,-3.0 3,-1.4 1,-0.2 20,-0.2 0.591 76.1 179.1 -92.1 -15.9 11.5 11.7 66.0 25 25 A G T 3< S- 0 0 33 -4,-2.8 -1,-0.2 -5,-0.3 -2,-0.1 -0.238 76.6 -17.5 49.2-121.0 10.7 15.2 67.3 26 26 A S T 3 S+ 0 0 109 1,-0.1 2,-2.9 17,-0.0 -1,-0.3 0.790 113.9 98.7 -80.7 -28.9 7.0 15.7 66.9 27 27 A R < + 0 0 135 -3,-1.4 17,-1.7 17,-0.2 2,-0.3 -0.268 62.8 109.9 -66.5 70.7 6.5 12.8 64.3 28 28 A Q E -C 43 0A 61 -2,-2.9 2,-0.4 15,-0.2 15,-0.2 -0.997 50.5-152.1-149.1 149.7 5.3 10.2 66.8 29 29 A R E -C 42 0A 159 13,-2.7 13,-2.0 -2,-0.3 2,-0.4 -0.947 9.7-150.2-122.0 142.7 2.2 8.3 67.8 30 30 A V E +C 41 0A 81 -2,-0.4 11,-0.2 11,-0.2 2,-0.2 -0.941 34.6 131.4-112.2 132.7 1.3 6.8 71.2 31 31 A G E -C 40 0A 21 9,-3.8 9,-3.5 -2,-0.4 2,-0.3 -0.694 48.2 -88.7-147.9-154.5 -0.9 3.7 71.6 32 32 A N E -C 39 0A 99 7,-0.3 7,-0.2 -2,-0.2 5,-0.1 -0.960 30.8-106.8-133.0 152.2 -0.7 0.4 73.6 33 33 A W > - 0 0 16 5,-2.0 3,-1.4 -2,-0.3 7,-0.1 -0.296 60.4 -73.0 -69.0 159.0 0.7 -3.0 73.1 34 34 A A T 3 S- 0 0 97 1,-0.2 -1,-0.1 3,-0.1 4,-0.1 -0.307 109.4 -9.2 -63.5 129.5 -1.7 -5.9 72.5 35 35 A G T 3 S+ 0 0 85 -3,-0.1 2,-0.3 1,-0.1 -1,-0.2 0.639 118.2 88.8 63.0 19.4 -3.9 -7.0 75.4 36 36 A V S < S- 0 0 49 -3,-1.4 -3,-0.3 2,-0.2 -1,-0.1 -0.970 74.1-136.0-151.6 129.5 -1.9 -4.9 77.9 37 37 A T + 0 0 142 -2,-0.3 3,-0.1 -5,-0.1 -2,-0.1 0.607 66.9 122.9 -61.7 -13.8 -2.4 -1.3 79.1 38 38 A V S S- 0 0 33 1,-0.1 -5,-2.0 -6,-0.1 -2,-0.2 -0.290 70.5-110.8 -53.7 127.4 1.4 -0.8 78.8 39 39 A E E -C 32 0A 110 -7,-0.2 2,-0.4 -9,-0.0 -7,-0.3 -0.279 27.6-161.1 -65.8 145.2 2.0 2.2 76.5 40 40 A R E +C 31 0A 71 -9,-3.5 -9,-3.8 -3,-0.1 2,-0.4 -0.998 12.3 177.6-124.5 125.0 3.5 1.7 73.0 41 41 A K E +CD 30 56A 38 15,-0.7 15,-2.4 -2,-0.4 2,-0.3 -0.992 2.2 172.3-129.8 137.1 5.0 4.7 71.2 42 42 A E E -CD 29 55A 34 -13,-2.0 -13,-2.7 -2,-0.4 13,-0.3 -0.931 8.1-168.4-138.8 161.1 6.8 4.8 67.9 43 43 A G E -CD 28 54A 1 11,-2.5 11,-1.3 -2,-0.3 2,-0.4 -0.646 16.8-113.8-139.9-169.3 8.0 7.6 65.6 44 44 A Q E + D 0 53A 69 -17,-1.7 2,-0.3 9,-0.2 9,-0.2 -0.999 31.3 153.1-140.2 130.4 9.4 8.7 62.2 45 45 A F E - D 0 52A 3 7,-1.7 7,-3.1 -2,-0.4 2,-0.5 -0.985 29.1-131.1-153.4 160.5 12.7 10.2 61.1 46 46 A S E - D 0 51A 53 -2,-0.3 5,-0.2 5,-0.2 2,-0.1 -0.947 12.8-170.3-120.5 127.5 14.8 10.3 57.9 47 47 A T - 0 0 15 3,-2.4 111,-0.1 -2,-0.5 107,-0.0 -0.230 52.5 -85.4 -87.6-171.2 18.5 9.5 57.4 48 48 A T S S+ 0 0 132 1,-0.1 110,-0.1 109,-0.1 3,-0.0 0.908 126.4 17.3 -62.3 -40.0 20.2 10.3 54.1 49 49 A D S S+ 0 0 45 1,-0.1 2,-0.4 245,-0.1 246,-0.3 0.705 118.7 59.6-106.3 -27.0 19.0 7.0 52.6 50 50 A H - 0 0 6 244,-0.1 -3,-2.4 245,-0.1 2,-0.7 -0.865 58.7-142.4-122.6 141.7 16.2 5.6 54.7 51 51 A Q E - D 0 46A 80 242,-0.9 -47,-2.0 -2,-0.4 2,-0.3 -0.907 41.1-158.2 -87.9 112.0 12.7 6.6 55.9 52 52 A V E -aD 4 45A 0 -7,-3.1 -7,-1.7 -2,-0.7 2,-0.4 -0.698 22.2-164.0 -99.5 144.9 12.9 5.2 59.5 53 53 A T E -aD 5 44A 15 -49,-2.1 -47,-2.7 -2,-0.3 2,-0.5 -1.000 17.1-158.9-120.1 129.6 10.1 4.2 61.9 54 54 A L E -aD 6 43A 0 -11,-1.3 -11,-2.5 -2,-0.4 2,-0.6 -0.934 6.7-156.5-116.9 119.3 11.4 3.8 65.5 55 55 A V E -aD 7 42A 2 -49,-2.4 -47,-2.1 -2,-0.5 2,-1.0 -0.871 14.8-142.0 -96.1 117.1 9.6 1.8 68.1 56 56 A D E -aD 8 41A 15 -15,-2.4 -15,-0.7 -2,-0.6 -47,-0.1 -0.700 23.9-161.8 -79.7 102.6 10.4 2.9 71.6 57 57 A L - 0 0 1 -49,-1.4 2,-0.2 -2,-1.0 3,-0.1 -0.435 23.9 -95.7 -83.7 160.1 10.6 -0.3 73.6 58 58 A P - 0 0 18 0, 0.0 -48,-0.2 0, 0.0 -1,-0.1 -0.503 46.3 -93.8 -79.9 147.0 10.4 -0.5 77.4 59 59 A G + 0 0 15 -2,-0.2 2,-0.3 -50,-0.1 -48,-0.3 -0.264 50.2 171.3 -60.7 137.2 13.5 -0.6 79.5 60 60 A T - 0 0 9 -50,-2.2 41,-0.1 1,-0.1 3,-0.1 -0.991 35.4-149.8-149.6 143.3 14.8 -4.0 80.5 61 61 A Y S S- 0 0 79 -2,-0.3 40,-0.4 -50,-0.1 2,-0.2 0.886 85.7 -9.8 -77.5 -44.1 17.9 -5.4 82.2 62 62 A S - 0 0 12 38,-0.1 13,-0.2 39,-0.1 39,-0.1 -0.752 67.5-109.0-137.1-173.1 17.7 -8.8 80.4 63 63 A L 0 0 2 -2,-0.2 38,-0.0 11,-0.1 -3,-0.0 -0.069 360.0 360.0-110.6 30.8 15.4 -10.7 78.1 64 64 A T 0 0 42 147,-0.0 146,-0.1 146,-0.0 147,-0.1 0.383 360.0 360.0-147.3 360.0 14.5 -13.3 80.8 65 ! 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 66 69 A Q 0 0 254 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 106.5 9.2 -12.9 89.1 67 70 A T - 0 0 98 1,-0.1 2,-0.2 -3,-0.1 3,-0.1 0.002 360.0-123.3 -87.8-169.3 9.5 -10.8 85.9 68 71 A S > - 0 0 64 1,-0.1 4,-1.3 0, 0.0 -1,-0.1 -0.741 23.8-109.3-125.3 178.1 7.5 -7.7 84.7 69 72 A L H > S+ 0 0 92 -2,-0.2 4,-3.6 2,-0.2 5,-0.4 0.912 115.7 59.9 -70.8 -46.7 5.5 -6.9 81.6 70 73 A D H > S+ 0 0 66 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.902 107.3 46.3 -50.1 -51.2 8.2 -4.4 80.4 71 74 A E H > S+ 0 0 14 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.965 117.8 43.9 -45.4 -58.0 10.7 -7.2 80.2 72 75 A Q H X S+ 0 0 50 -4,-1.3 4,-2.5 1,-0.2 -2,-0.2 0.890 111.0 49.2 -67.8 -50.8 8.2 -9.5 78.5 73 76 A I H X S+ 0 0 19 -4,-3.6 4,-2.2 2,-0.2 -1,-0.2 0.895 114.1 51.3 -53.2 -41.5 6.8 -7.1 75.9 74 77 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.4 -2,-0.2 0.987 110.0 45.3 -59.3 -61.2 10.4 -6.2 75.1 75 78 A C H X S+ 0 0 1 -4,-2.7 4,-1.5 1,-0.2 -1,-0.2 0.811 111.8 55.1 -56.7 -33.5 11.6 -9.8 74.6 76 79 A H H < S+ 0 0 94 -4,-2.5 3,-0.4 -5,-0.2 4,-0.3 0.975 108.0 47.1 -60.6 -54.8 8.5 -10.5 72.5 77 80 A Y H >X S+ 0 0 9 -4,-2.2 3,-1.0 1,-0.2 4,-0.6 0.849 110.3 52.7 -58.0 -37.7 9.2 -7.6 70.1 78 81 A I H 3< S+ 0 0 11 -4,-2.0 3,-0.4 1,-0.2 -1,-0.2 0.861 111.9 45.2 -68.8 -36.2 12.8 -8.6 69.7 79 82 A L T 3< S+ 0 0 24 -4,-1.5 -1,-0.2 -3,-0.4 -2,-0.2 0.277 98.0 78.0 -88.9 9.4 12.0 -12.2 68.8 80 83 A S T <4 S- 0 0 49 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.2 0.806 89.7-132.6 -88.9 -34.6 9.1 -11.2 66.4 81 84 A G S < S+ 0 0 63 -4,-0.6 -3,-0.1 -3,-0.4 -2,-0.1 0.406 71.0 121.7 90.0 0.8 11.2 -10.1 63.3 82 85 A D + 0 0 103 -5,-0.4 2,-0.4 2,-0.0 -77,-0.2 0.767 61.1 70.5 -64.8 -27.3 9.2 -6.8 62.9 83 86 A A - 0 0 18 -6,-0.4 -77,-0.2 1,-0.1 3,-0.1 -0.784 64.8-156.7 -98.6 135.3 12.4 -4.8 63.3 84 87 A D S S- 0 0 45 -79,-2.9 2,-0.3 -2,-0.4 -78,-0.2 0.743 81.9 -13.3 -78.4 -27.3 15.1 -4.7 60.5 85 88 A L E -b 6 0A 1 -80,-1.4 -78,-2.3 25,-0.1 2,-0.3 -0.962 67.5-125.5-157.9 176.7 17.6 -3.6 63.2 86 89 A L E -be 7 112A 2 25,-1.7 27,-1.9 -2,-0.3 2,-0.5 -0.855 5.6-143.3-123.8 161.0 18.0 -2.4 66.8 87 90 A I E -be 8 113A 0 -80,-3.1 -78,-1.3 -2,-0.3 2,-0.6 -0.911 18.2-155.7-122.6 100.4 19.6 0.5 68.6 88 91 A N E -be 9 114A 2 25,-2.1 27,-3.8 -2,-0.5 2,-0.8 -0.686 7.6-152.6 -75.0 116.2 20.9 -0.7 71.9 89 92 A V E -be 10 115A 1 -80,-2.2 -78,-0.7 -2,-0.6 2,-0.5 -0.841 17.5-171.2 -94.9 107.4 21.1 2.3 74.2 90 93 A V E - e 0 116A 1 25,-2.1 27,-3.2 -2,-0.8 2,-0.7 -0.846 24.6-131.5-106.7 129.7 23.9 1.7 76.8 91 94 A D E > - e 0 117A 12 -2,-0.5 3,-1.8 3,-0.2 7,-0.3 -0.694 14.7-156.7 -72.3 112.6 24.7 3.8 79.8 92 95 A A G > S+ 0 0 3 25,-3.4 3,-0.9 -2,-0.7 -1,-0.2 0.786 92.2 62.4 -63.1 -28.1 28.5 4.3 79.6 93 96 A S G 3 S+ 0 0 22 24,-0.4 -1,-0.3 1,-0.2 25,-0.1 0.386 114.9 33.7 -78.0 4.3 28.6 5.0 83.4 94 97 A N G <> S+ 0 0 81 -3,-1.8 4,-2.9 2,-0.0 5,-0.2 -0.139 71.8 148.8-149.1 43.6 27.3 1.4 83.8 95 98 A L H <> S+ 0 0 10 -3,-0.9 4,-2.9 1,-0.2 5,-0.2 0.905 73.4 49.3 -43.1 -60.5 28.8 -0.7 81.0 96 99 A E H 4 S+ 0 0 67 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.862 115.5 43.8 -56.6 -42.5 29.1 -4.0 82.8 97 100 A R H >4 S+ 0 0 162 -3,-0.2 3,-0.9 1,-0.2 4,-0.4 0.940 118.5 44.1 -64.1 -48.4 25.5 -3.8 84.0 98 101 A N H >X S+ 0 0 9 -4,-2.9 4,-1.2 -7,-0.3 3,-0.6 0.784 101.7 66.8 -70.5 -29.2 24.2 -2.7 80.6 99 102 A L H 3X S+ 0 0 4 -4,-2.9 4,-2.5 -5,-0.2 -1,-0.2 0.574 82.9 74.9 -75.7 -9.1 26.2 -5.1 78.5 100 103 A Y H <> S+ 0 0 12 -3,-0.9 4,-1.5 -4,-0.4 -1,-0.2 0.948 101.9 41.0 -65.7 -48.1 24.3 -8.2 79.8 101 104 A L H <> S+ 0 0 0 -3,-0.6 4,-2.0 -4,-0.4 -2,-0.2 0.903 112.5 57.8 -59.8 -44.0 21.3 -7.3 77.7 102 105 A T H X S+ 0 0 0 -4,-1.2 4,-1.8 1,-0.2 -2,-0.2 0.935 104.2 49.9 -53.2 -51.8 23.6 -6.3 74.9 103 106 A L H X S+ 0 0 10 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.898 107.3 55.1 -57.1 -42.7 25.2 -9.8 74.8 104 107 A Q H X S+ 0 0 2 -4,-1.5 4,-1.4 1,-0.2 3,-0.3 0.929 106.9 49.5 -57.2 -48.3 21.8 -11.5 74.7 105 108 A L H X>S+ 0 0 1 -4,-2.0 5,-1.4 1,-0.2 4,-1.0 0.855 111.4 49.8 -58.2 -38.4 20.7 -9.5 71.6 106 109 A L H <5S+ 0 0 12 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.788 104.7 57.3 -74.3 -29.0 24.0 -10.4 69.8 107 110 A E H <5S+ 0 0 31 -4,-2.0 -1,-0.2 -3,-0.3 -2,-0.2 0.783 105.1 51.9 -70.9 -29.1 23.5 -14.1 70.6 108 111 A L H <5S- 0 0 4 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.795 109.9-134.4 -68.6 -32.2 20.2 -13.9 68.8 109 112 A G T <5 + 0 0 36 -4,-1.0 -3,-0.2 1,-0.3 57,-0.2 0.811 46.4 157.4 81.4 31.7 22.2 -12.3 65.9 110 113 A I < - 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0 0 21 1,-0.1 4,-1.3 -2,-0.1 3,-1.0 -0.287 42.1-108.7 -62.1 144.3 31.1 -25.3 78.4 176 179 A Q H 3> S+ 0 0 100 1,-0.3 4,-2.1 391,-0.2 3,-0.3 0.797 115.3 51.2 -49.5 -45.3 31.1 -27.9 75.6 177 180 A P H 3> S+ 0 0 30 0, 0.0 4,-2.8 0, 0.0 -1,-0.3 0.903 104.8 57.2 -59.8 -40.9 28.1 -29.9 77.0 178 181 A L H <> S+ 0 0 2 -3,-1.0 4,-2.4 1,-0.2 -2,-0.2 0.857 109.3 45.5 -59.7 -37.8 25.9 -26.9 77.3 179 182 A L H X S+ 0 0 65 -4,-1.3 4,-3.3 -3,-0.3 5,-0.3 0.899 110.9 53.3 -70.9 -43.2 26.3 -26.1 73.6 180 183 A N H X S+ 0 0 85 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.941 115.4 40.2 -53.8 -51.6 25.7 -29.7 72.7 181 184 A E H X S+ 0 0 16 -4,-2.8 4,-2.6 2,-0.2 5,-0.3 0.899 114.4 52.2 -67.7 -44.1 22.5 -29.8 74.6 182 185 A A H X S+ 0 0 2 -4,-2.4 4,-2.5 -5,-0.3 -2,-0.2 0.968 115.7 42.2 -53.0 -54.5 21.5 -26.2 73.5 183 186 A D H X S+ 0 0 51 -4,-3.3 4,-1.6 1,-0.2 -2,-0.2 0.867 110.2 58.4 -59.1 -41.4 22.1 -27.3 69.9 184 187 A S H X S+ 0 0 48 -4,-2.6 4,-0.7 -5,-0.3 -1,-0.2 0.903 110.6 41.2 -58.4 -44.8 20.3 -30.7 70.6 185 188 A L H >< S+ 0 0 3 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.934 109.1 61.1 -68.1 -44.8 17.1 -28.9 71.6 186 189 A A H >< S+ 0 0 0 -4,-2.5 3,-1.2 -5,-0.3 -2,-0.2 0.800 95.3 64.1 -47.0 -36.2 17.5 -26.4 68.7 187 190 A K H 3< S+ 0 0 152 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.892 103.2 44.4 -60.5 -43.2 17.3 -29.4 66.3 188 191 A V T << S+ 0 0 53 -3,-1.0 30,-0.5 -4,-0.7 31,-0.3 0.149 94.1 99.2 -94.0 18.1 13.7 -30.3 67.1 189 192 A M S < S- 0 0 11 -3,-1.2 28,-0.1 -4,-0.2 27,-0.1 -0.536 94.7 -62.9 -90.6 165.1 12.4 -26.7 67.2 190 193 A P > - 0 0 52 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 -0.240 43.9-137.9 -46.6 133.6 10.5 -25.2 64.2 191 194 A S T 3 S+ 0 0 111 1,-0.2 4,-0.1 -3,-0.1 7,-0.1 0.672 95.4 68.0 -74.1 -19.2 12.8 -25.1 61.1 192 195 A D T 3 S+ 0 0 135 2,-0.1 -1,-0.2 3,-0.0 3,-0.1 0.799 80.3 88.6 -72.0 -30.3 11.6 -21.5 60.1 193 196 A I S < S- 0 0 30 -3,-0.7 5,-0.1 1,-0.1 -4,-0.1 -0.505 97.3 -96.4 -69.0 134.5 13.2 -19.9 63.2 194 197 A P >> - 0 0 69 0, 0.0 4,-1.6 0, 0.0 3,-0.8 -0.214 28.3-123.4 -57.5 140.6 16.8 -18.9 62.4 195 198 A L H >> S+ 0 0 62 1,-0.3 4,-2.1 2,-0.2 3,-1.2 0.927 110.3 55.8 -45.8 -58.4 19.4 -21.5 63.6 196 199 A K H 3> S+ 0 0 87 1,-0.3 4,-1.5 2,-0.2 -1,-0.3 0.809 108.3 48.9 -46.2 -39.5 21.2 -18.9 65.8 197 200 A Q H <> S+ 0 0 35 -3,-0.8 4,-2.8 2,-0.2 -1,-0.3 0.804 107.4 54.5 -73.7 -31.1 18.0 -18.1 67.6 198 201 A R H S+ 0 0 0 -4,-2.2 5,-2.8 2,-0.2 4,-2.3 0.899 110.7 49.8 -62.1 -43.3 17.7 -20.1 77.9 205 208 A M H <5S+ 0 0 2 -4,-1.9 -1,-0.2 3,-0.2 -2,-0.2 0.934 112.0 48.6 -55.7 -49.2 15.5 -23.2 78.3 206 209 A L H <5S+ 0 0 3 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.816 110.4 51.0 -64.3 -32.6 18.4 -25.0 79.8 207 210 A E H <5S- 0 0 44 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.867 128.7 -95.5 -71.0 -37.9 19.1 -22.1 82.2 208 211 A G T <5 + 0 0 40 -4,-2.3 2,-0.5 1,-0.2 -3,-0.2 0.556 64.5 156.5 132.9 21.4 15.5 -22.1 83.3 209 212 A D < - 0 0 19 -5,-2.8 4,-0.4 1,-0.2 -1,-0.2 -0.626 20.9-168.6 -77.4 120.7 13.5 -19.5 81.2 210 213 A I S S+ 0 0 122 -2,-0.5 3,-0.4 1,-0.2 4,-0.2 0.818 81.7 53.5 -83.1 -31.8 9.9 -20.6 81.3 211 214 A Y S > S+ 0 0 76 1,-0.2 3,-2.1 2,-0.2 4,-0.4 0.882 97.0 64.3 -69.8 -41.0 8.6 -18.2 78.6 212 215 A S G >> S+ 0 0 1 1,-0.3 4,-1.1 2,-0.2 3,-1.1 0.742 86.9 73.2 -58.1 -24.9 11.2 -19.3 75.9 213 216 A R G 34 S+ 0 0 93 -4,-0.4 4,-0.4 -3,-0.4 7,-0.3 0.765 84.5 68.1 -59.2 -27.0 9.6 -22.8 75.9 214 217 A A G <4 S+ 0 0 78 -3,-2.1 3,-0.4 -4,-0.2 -1,-0.2 0.827 104.7 40.5 -63.2 -34.7 6.7 -21.3 74.0 215 218 A Y T <4 S+ 0 0 47 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.751 100.7 76.0 -80.4 -26.4 8.9 -20.7 70.9 216 219 A A S >< S- 0 0 0 -4,-1.1 3,-1.8 1,-0.2 2,-0.2 0.563 75.9-168.1 -69.0 -13.1 10.7 -24.0 71.3 217 220 A G T > S- 0 0 41 -4,-0.4 3,-0.8 -3,-0.4 -1,-0.2 -0.421 71.5 -1.6 66.2-123.1 7.8 -26.1 69.9 218 221 A E T >> S+ 0 0 133 -30,-0.5 3,-2.0 -2,-0.2 4,-0.7 0.707 119.9 80.2 -72.2 -22.5 8.4 -29.8 70.5 219 222 A A H <> S+ 0 0 0 -3,-1.8 4,-0.6 -31,-0.3 -1,-0.2 0.783 75.0 75.5 -56.3 -29.8 11.8 -29.1 72.2 220 223 A S H <4 S+ 0 0 43 -3,-0.8 3,-0.3 -7,-0.3 -1,-0.3 0.745 92.6 55.3 -54.1 -26.7 10.0 -28.2 75.4 221 224 A Q H X4 S+ 0 0 130 -3,-2.0 3,-1.2 1,-0.2 4,-0.3 0.970 102.2 52.3 -70.1 -53.5 9.4 -31.9 76.0 222 225 A H H 3X S+ 0 0 87 -4,-0.7 4,-2.1 1,-0.3 -1,-0.2 0.503 82.5 95.2 -66.4 -5.4 13.1 -33.0 75.7 223 226 A L H 3X S+ 0 0 3 -4,-0.6 4,-2.7 -3,-0.3 -1,-0.3 0.854 81.6 52.4 -56.1 -40.2 14.1 -30.4 78.4 224 227 A D H <> S+ 0 0 117 -3,-1.2 4,-2.5 -4,-0.2 -1,-0.2 0.926 109.6 49.0 -62.9 -45.7 13.9 -32.9 81.2 225 228 A A H > S+ 0 0 42 -4,-0.3 4,-1.7 2,-0.2 -2,-0.2 0.882 113.5 47.4 -60.7 -41.0 16.1 -35.4 79.4 226 229 A A H X S+ 0 0 1 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.954 113.5 45.8 -65.1 -52.4 18.7 -32.6 78.7 227 230 A L H X S+ 0 0 45 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.878 110.5 53.8 -62.3 -40.6 18.8 -31.3 82.2 228 231 A A H X S+ 0 0 38 -4,-2.5 4,-0.8 -5,-0.2 -1,-0.2 0.905 109.9 48.3 -59.8 -43.3 19.0 -34.8 83.7 229 232 A R H >X S+ 0 0 103 -4,-1.7 4,-1.3 -5,-0.2 3,-0.8 0.922 109.8 51.3 -62.3 -46.7 22.1 -35.5 81.5 230 233 A L H 3X S+ 0 0 0 -4,-2.3 4,-0.7 1,-0.2 -1,-0.2 0.866 99.9 64.0 -61.1 -38.4 23.8 -32.2 82.4 231 234 A R H 3< S+ 0 0 154 -4,-2.0 3,-0.3 1,-0.2 -1,-0.2 0.815 104.2 47.2 -57.1 -33.7 23.4 -32.8 86.2 232 235 A N H << S+ 0 0 144 -4,-0.8 -1,-0.2 -3,-0.8 -2,-0.2 0.898 116.4 43.2 -71.2 -41.3 25.6 -35.9 85.9 233 236 A E H < S+ 0 0 105 -4,-1.3 2,-0.3 1,-0.1 -2,-0.2 0.420 126.5 11.7 -83.2 -0.0 28.3 -34.1 83.9 234 237 A M S < S- 0 0 27 -4,-0.7 2,-0.6 -3,-0.3 -1,-0.1 -0.964 71.8-106.7 179.1 145.0 28.2 -30.9 85.9 235 238 A D S S- 0 0 124 -2,-0.3 5,-0.1 1,-0.2 -4,-0.1 -0.813 96.8 -13.8 -98.2 114.3 27.1 -29.1 89.1 236 239 A D >> - 0 0 91 -2,-0.6 4,-1.9 3,-0.1 3,-0.9 0.977 65.3-171.8 58.0 61.7 24.2 -26.5 88.7 237 240 A P H 3> S+ 0 0 9 0, 0.0 4,-1.8 0, 0.0 -2,-0.1 0.852 84.9 63.0 -44.1 -41.1 24.3 -26.2 84.8 238 241 A A H 3> S+ 0 0 37 1,-0.2 4,-1.0 2,-0.2 3,-0.2 0.925 106.4 42.2 -49.7 -50.3 21.8 -23.4 85.3 239 242 A L H <> S+ 0 0 91 -3,-0.9 4,-2.1 1,-0.2 -1,-0.2 0.828 106.1 61.9 -72.1 -34.4 24.4 -21.4 87.3 240 243 A H H X S+ 0 0 68 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.885 99.4 57.5 -57.3 -41.0 27.3 -22.2 84.9 241 244 A I H X S+ 0 0 0 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.940 108.1 44.9 -54.5 -54.1 25.5 -20.5 82.1 242 245 A A H >X S+ 0 0 16 -4,-1.0 4,-2.2 1,-0.2 3,-0.8 0.940 109.5 56.1 -56.0 -49.9 25.3 -17.2 84.0 243 246 A D H 3X S+ 0 0 87 -4,-2.1 4,-2.7 1,-0.3 -1,-0.2 0.871 103.6 54.3 -52.4 -42.5 28.9 -17.4 85.1 244 247 A A H 3X S+ 0 0 8 -4,-2.0 4,-1.6 2,-0.2 -71,-0.4 0.847 109.9 48.2 -61.8 -35.0 30.1 -17.7 81.4 245 248 A R H S- 0 0 4 81,-0.7 3,-1.1 -2,-0.3 5,-0.3 -0.454 71.3 -84.6 -68.5 148.1 23.3 -6.0 34.1 270 12 B P T 3 S+ 0 0 47 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.198 111.4 13.4 -53.6 142.4 21.2 -2.9 33.7 271 13 B N T 3 S+ 0 0 157 1,-0.1 -2,-0.1 -3,-0.1 0, 0.0 0.748 84.3 126.5 67.3 28.0 19.2 -2.6 30.5 272 14 B S S < S- 0 0 2 -3,-1.1 81,-0.1 78,-0.1 -1,-0.1 0.400 91.0 -92.6 -95.3 1.3 19.7 -6.3 29.5 273 15 B G S > S+ 0 0 14 -4,-0.1 4,-1.6 79,-0.1 5,-0.1 0.658 80.1 143.3 94.6 22.9 15.9 -7.0 29.2 274 16 B K H > S+ 0 0 21 -5,-0.3 4,-1.5 2,-0.2 41,-0.1 0.841 70.6 42.3 -67.8 -37.4 15.5 -8.1 32.7 275 17 B T H > S+ 0 0 43 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.949 106.7 60.6 -75.7 -50.4 12.1 -6.6 33.3 276 18 B T H > S+ 0 0 53 1,-0.3 4,-1.3 2,-0.2 -2,-0.2 0.853 109.2 45.6 -40.2 -44.3 10.6 -7.6 30.0 277 19 B L H X S+ 0 0 0 -4,-1.6 4,-2.6 2,-0.2 -1,-0.3 0.906 109.9 53.1 -68.9 -43.8 11.3 -11.2 31.0 278 20 B F H X S+ 0 0 0 -4,-1.5 4,-2.3 1,-0.2 5,-0.3 0.921 110.4 48.8 -55.1 -45.3 9.8 -10.7 34.5 279 21 B N H X S+ 0 0 68 -4,-3.2 4,-1.5 1,-0.2 -1,-0.2 0.808 111.3 50.1 -65.0 -33.0 6.7 -9.4 32.8 280 22 B Q H < S+ 0 0 91 -4,-1.3 -2,-0.2 -5,-0.3 -1,-0.2 0.887 115.0 41.2 -73.1 -43.0 6.6 -12.4 30.5 281 23 B L H < S+ 0 0 3 -4,-2.6 -2,-0.2 1,-0.1 23,-0.2 0.879 127.8 30.5 -71.6 -39.4 6.9 -15.0 33.2 282 24 B T H >< S- 0 0 0 -4,-2.3 3,-1.8 -5,-0.3 20,-0.2 0.653 80.4-176.7 -97.8 -20.8 4.6 -13.3 35.7 283 25 B G T 3< S- 0 0 35 -4,-1.5 -1,-0.2 -5,-0.3 -2,-0.1 -0.346 73.7 -22.1 56.3-128.7 2.1 -11.5 33.5 284 26 B S T 3 S+ 0 0 108 1,-0.1 2,-2.6 -2,-0.0 -1,-0.3 0.608 113.7 99.6 -85.8 -14.0 -0.3 -9.5 35.7 285 27 B R < + 0 0 123 -3,-1.8 17,-1.9 17,-0.2 2,-0.3 -0.404 66.4 105.4 -74.8 69.8 0.3 -11.7 38.8 286 28 B Q E -K 301 0D 67 -2,-2.6 2,-0.3 15,-0.2 15,-0.2 -0.963 53.5-149.3-149.1 161.7 2.8 -9.1 40.3 287 29 B R E -K 300 0D 167 13,-2.8 13,-1.9 -2,-0.3 2,-0.5 -0.964 9.3-147.5-134.0 148.1 3.2 -6.4 43.0 288 30 B V E +K 299 0D 73 -2,-0.3 11,-0.2 11,-0.2 2,-0.1 -0.919 37.6 133.0-125.1 106.9 5.3 -3.3 43.1 289 31 B G E -K 298 0D 23 9,-1.7 9,-2.5 -2,-0.5 2,-0.3 -0.248 44.9 -99.7-122.6-148.9 6.8 -2.1 46.4 290 32 B N E -K 297 0D 22 7,-0.3 2,-0.5 -2,-0.1 7,-0.2 -0.948 33.1 -93.1-141.2 160.5 10.1 -0.9 47.7 291 33 B W S > S- 0 0 31 5,-2.1 3,-1.7 -2,-0.3 5,-0.2 -0.667 72.0 -74.3 -77.8 124.3 13.1 -2.2 49.6 292 34 B A T 3 S- 0 0 14 -2,-0.5 -289,-0.3 1,-0.3 2,-0.2 0.221 112.1 -13.6 -26.1 98.1 12.6 -1.5 53.4 293 35 B G T 3 S+ 0 0 2 -291,-2.5 -242,-0.9 1,-0.3 -1,-0.3 -0.270 112.0 97.9 105.5 -44.6 13.2 2.3 53.7 294 36 B V S < S- 0 0 2 -3,-1.7 -1,-0.3 -2,-0.2 -292,-0.2 -0.324 76.6-123.4 -80.7 160.7 14.8 3.2 50.4 295 37 B T S S+ 0 0 137 -246,-0.3 -1,-0.1 -5,-0.1 -3,-0.1 0.594 75.0 119.7 -73.8 -12.3 13.2 4.7 47.3 296 38 B V - 0 0 18 -5,-0.2 -5,-2.1 1,-0.1 2,-0.2 -0.329 67.6-118.4 -62.1 134.8 14.5 1.7 45.3 297 39 B E E -K 290 0D 98 -7,-0.2 2,-0.4 -2,-0.1 -7,-0.3 -0.463 21.9-162.4 -83.6 144.1 11.6 -0.3 43.7 298 40 B R E -K 289 0D 68 -9,-2.5 -9,-1.7 -2,-0.2 2,-0.4 -0.803 6.1-171.9-133.0 90.8 11.0 -4.0 44.5 299 41 B K E -K 288 0D 32 15,-0.5 15,-1.7 -2,-0.4 2,-0.4 -0.690 5.8-178.9 -84.4 129.0 8.8 -6.0 42.1 300 42 B E E +KL 287 313D 62 -13,-1.9 -13,-2.8 -2,-0.4 2,-0.3 -0.969 5.6 170.4-124.4 142.8 7.7 -9.5 43.1 301 43 B G E -KL 286 312D 0 11,-2.7 11,-3.1 -2,-0.4 2,-0.3 -0.987 19.8-140.4-149.2 159.7 5.6 -11.9 41.0 302 44 B Q E + L 0 311D 77 -17,-1.9 2,-0.3 -2,-0.3 9,-0.2 -0.924 22.2 159.1-123.8 148.8 4.4 -15.5 40.9 303 45 B F E - L 0 310D 0 7,-0.8 7,-3.6 -2,-0.3 2,-0.3 -0.962 29.8-111.5-155.7 167.8 3.9 -18.0 38.1 304 46 B S E - L 0 309D 60 -2,-0.3 2,-0.3 5,-0.3 5,-0.2 -0.735 20.4-177.3-109.1 151.8 3.6 -21.8 37.7 305 47 B T - 0 0 22 3,-3.0 114,-0.1 -2,-0.3 110,-0.0 -0.837 51.7 -87.7-127.3 173.9 5.7 -24.6 36.1 306 48 B T S S+ 0 0 135 -2,-0.3 3,-0.1 1,-0.2 113,-0.1 0.777 126.9 23.0 -51.1 -30.1 4.9 -28.3 35.8 307 49 B D S S+ 0 0 81 1,-0.2 2,-0.3 -47,-0.0 -1,-0.2 0.749 123.6 27.1-111.1 -33.0 6.5 -28.9 39.2 308 50 B H - 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