==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 22-OCT-10 2XUZ . COMPND 2 MOLECULE: IRON-UPTAKE SYSTEM-BINDING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR F.PEUCKERT,M.MIETHKE,C.J.SCHWOERER,A.G.ALBRECHT,M.OBERTHUER, . 281 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13023.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 200 71.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 27 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 20 7.1 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 . 4 1.4 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 . 23 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 80 28.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 4 1 1 3 0 0 1 0 1 0 1 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 3 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 PARALLEL BRIDGES PER LADDER . 2 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 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 19 A K 0 0 163 0, 0.0 2,-0.3 0, 0.0 13,-0.3 0.000 360.0 360.0 360.0 126.6 10.2 -0.7 -10.0 2 20 A K E -A 13 0A 124 11,-2.7 11,-2.3 9,-0.0 2,-0.7 -0.851 360.0-120.2-123.1 153.2 12.4 -2.5 -7.4 3 21 A K E -A 12 0A 120 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.832 34.1-164.3 -93.9 112.4 13.2 -6.1 -6.6 4 22 A I E -A 11 0A 9 7,-3.4 7,-2.7 -2,-0.7 2,-0.5 -0.867 8.6-149.0-105.6 130.3 12.2 -6.7 -3.0 5 23 A E E +A 10 0A 129 -2,-0.5 2,-0.3 5,-0.2 5,-0.2 -0.829 20.7 170.7 -96.2 130.7 13.4 -9.7 -1.0 6 24 A Y E > S-A 9 0A 9 3,-2.9 3,-1.1 -2,-0.5 -2,-0.0 -0.919 70.5 -21.0-141.9 113.1 11.1 -11.0 1.8 7 25 A L T 3 S- 0 0 66 -2,-0.3 3,-0.1 1,-0.2 -1,-0.1 0.938 126.3 -49.4 53.1 54.0 11.8 -14.3 3.6 8 26 A D T 3 S+ 0 0 149 1,-0.1 2,-0.4 0, 0.0 -1,-0.2 0.578 120.7 101.0 63.1 13.8 14.0 -15.7 0.8 9 27 A K E < -A 6 0A 62 -3,-1.1 -3,-2.9 2,-0.0 2,-0.3 -0.992 62.3-143.5-122.9 137.1 11.6 -14.9 -2.0 10 28 A T E -A 5 0A 87 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.769 14.4-171.3-100.1 145.3 11.9 -11.9 -4.3 11 29 A Y E -A 4 0A 44 -7,-2.7 -7,-3.4 -2,-0.3 2,-0.6 -0.970 19.2-134.4-131.5 146.2 9.0 -9.8 -5.6 12 30 A E E +A 3 0A 54 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.2 -0.922 38.7 158.2-106.4 117.0 9.0 -7.0 -8.2 13 31 A V E -A 2 0A 0 -11,-2.3 -11,-2.7 -2,-0.6 2,-0.4 -0.989 48.3-105.8-140.9 142.4 7.0 -4.0 -7.2 14 32 A T - 0 0 62 -2,-0.3 66,-0.0 -13,-0.3 -2,-0.0 -0.591 54.0-125.1 -65.0 124.4 6.8 -0.3 -8.0 15 33 A V S S+ 0 0 21 -2,-0.4 108,-0.1 1,-0.1 2,-0.1 -0.992 82.0 23.6-133.4 134.2 8.4 1.4 -5.0 16 34 A P S S+ 0 0 87 0, 0.0 2,-0.4 0, 0.0 107,-0.3 0.655 86.7 173.0 -77.7 158.6 7.3 3.5 -3.1 17 35 A T - 0 0 6 105,-1.8 3,-0.1 -2,-0.1 -2,-0.0 -0.989 38.7-166.0-136.0 145.9 3.6 2.9 -3.7 18 36 A D S S+ 0 0 147 -2,-0.4 2,-1.6 1,-0.1 22,-0.4 0.535 77.2 89.0 -91.6 -14.5 0.3 4.1 -2.3 19 37 A K + 0 0 74 20,-0.1 61,-2.4 21,-0.1 62,-1.5 -0.435 54.6 142.8 -94.7 65.7 -1.6 1.2 -4.0 20 38 A I E -b 81 0B 0 -2,-1.6 21,-2.1 59,-0.2 20,-1.6 -0.871 31.7-163.5-108.6 132.4 -1.3 -1.5 -1.3 21 39 A A E -bc 82 41B 0 60,-2.1 62,-2.7 -2,-0.4 2,-0.5 -0.980 5.4-159.7-118.7 123.7 -4.2 -3.9 -0.6 22 40 A I E +b 83 0B 1 19,-2.2 2,-0.4 -2,-0.5 41,-0.3 -0.889 17.4 166.4-105.6 127.6 -4.1 -5.8 2.7 23 41 A T - 0 0 0 60,-2.5 2,-1.9 -2,-0.5 43,-0.1 -0.995 68.6 -8.1-142.0 134.6 -6.1 -9.0 2.9 24 42 A G S S+ 0 0 3 -2,-0.4 2,-1.7 42,-0.2 3,-0.2 -0.100 103.7 102.8 72.6 -43.0 -5.8 -11.7 5.6 25 43 A S > + 0 0 0 -2,-1.9 4,-1.0 58,-0.6 3,-0.3 -0.531 32.6 163.8 -78.3 84.1 -2.7 -10.0 7.1 26 44 A V H > S+ 0 0 0 -2,-1.7 4,-2.0 1,-0.2 3,-0.3 0.821 77.0 69.3 -63.8 -27.2 -3.9 -8.2 10.2 27 45 A E H > S+ 0 0 3 1,-0.2 4,-2.1 -3,-0.2 -1,-0.2 0.945 98.5 48.0 -51.3 -48.5 -0.2 -8.2 11.0 28 46 A S H > S+ 0 0 1 -3,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.758 105.0 57.6 -70.4 -27.5 0.3 -5.7 8.2 29 47 A M H X S+ 0 0 1 -4,-1.0 4,-1.9 -3,-0.3 -1,-0.2 0.902 109.1 47.6 -60.9 -43.6 -2.6 -3.5 9.4 30 48 A E H X S+ 0 0 1 -4,-2.0 4,-1.5 2,-0.2 -2,-0.2 0.870 112.5 47.3 -67.6 -38.1 -0.7 -3.2 12.7 31 49 A D H X S+ 0 0 0 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.907 111.3 52.7 -66.9 -38.5 2.5 -2.4 10.9 32 50 A A H X>S+ 0 0 0 -4,-2.2 5,-2.5 1,-0.2 4,-0.9 0.871 104.1 58.0 -63.5 -36.9 0.6 0.1 8.8 33 51 A K H <5S+ 0 0 49 -4,-1.9 3,-0.4 1,-0.2 -1,-0.2 0.925 112.2 38.2 -58.7 -48.7 -0.7 1.7 12.0 34 52 A L H <5S+ 0 0 50 -4,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.743 119.1 47.4 -79.6 -23.1 2.7 2.5 13.4 35 53 A L H <5S- 0 0 0 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.482 107.8-125.4 -92.2 -3.7 4.2 3.4 10.0 36 54 A D T <5 + 0 0 80 -4,-0.9 2,-0.5 -3,-0.4 -3,-0.2 0.918 51.2 162.1 56.1 48.8 1.2 5.7 9.2 37 55 A V < - 0 0 9 -5,-2.5 -1,-0.2 -8,-0.1 -2,-0.1 -0.856 29.5-154.3 -97.2 130.0 0.6 3.9 5.9 38 56 A H - 0 0 53 -2,-0.5 -18,-0.2 19,-0.1 19,-0.1 -0.837 19.8-150.4-107.5 94.5 -2.9 4.4 4.5 39 57 A P - 0 0 1 0, 0.0 20,-0.2 0, 0.0 -18,-0.2 -0.220 19.7-134.4 -73.5 155.2 -3.7 1.4 2.3 40 58 A Q S S+ 0 0 45 -20,-1.6 21,-2.5 -22,-0.4 2,-0.4 0.857 98.2 30.1 -67.8 -38.2 -5.9 1.4 -0.7 41 59 A G E S+cd 21 61B 0 -21,-2.1 -19,-2.2 19,-0.3 2,-0.3 -0.984 72.9 177.7-127.0 136.5 -7.5 -1.8 0.6 42 60 A A E - d 0 62B 0 19,-2.4 21,-3.2 -2,-0.4 22,-0.5 -0.923 34.1 -97.9-134.3 161.7 -7.9 -2.9 4.2 43 61 A I E - 0 0 1 -2,-0.3 2,-0.3 19,-0.2 22,-0.2 -0.600 34.2-145.4 -77.4 129.0 -9.4 -5.8 6.2 44 62 A S E - d 0 65B 7 20,-1.7 22,-0.6 -2,-0.3 2,-0.5 -0.710 2.8-150.1 -88.7 149.6 -12.9 -5.3 7.6 45 63 A F B > S-G 48 0C 14 3,-3.5 3,-1.7 -2,-0.3 20,-0.0 -0.981 83.2 -18.4-120.6 117.9 -14.0 -6.8 10.9 46 64 A S T 3 S- 0 0 75 -2,-0.5 -1,-0.1 1,-0.2 3,-0.1 0.888 131.5 -53.1 47.6 40.3 -17.7 -7.6 11.1 47 65 A G T 3 S+ 0 0 61 1,-0.2 -1,-0.2 0, 0.0 2,-0.2 0.362 123.4 77.2 84.8 -3.3 -18.1 -5.2 8.1 48 66 A K B < S-G 45 0C 123 -3,-1.7 -3,-3.5 -5,-0.0 -1,-0.2 -0.785 79.3-108.6-130.2 173.9 -16.3 -2.1 9.6 49 67 A F - 0 0 35 -2,-0.2 -5,-0.1 -5,-0.2 5,-0.1 -0.935 45.3-113.1-102.5 120.5 -12.8 -0.8 10.4 50 68 A P > - 0 0 15 0, 0.0 3,-2.4 0, 0.0 4,-0.4 -0.139 22.8-114.4 -52.6 148.7 -12.1 -0.8 14.1 51 69 A D G > S+ 0 0 123 1,-0.3 3,-1.3 2,-0.2 4,-0.4 0.831 115.8 63.5 -54.1 -34.9 -11.7 2.7 15.8 52 70 A M G 3 S+ 0 0 39 1,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.604 108.7 40.6 -68.2 -12.9 -8.1 1.9 16.5 53 71 A F G X> S+ 0 0 2 -3,-2.4 3,-1.5 2,-0.1 4,-0.9 0.333 83.7 103.1-108.8 1.0 -7.4 1.7 12.7 54 72 A K T <4 S+ 0 0 106 -3,-1.3 3,-0.5 -4,-0.4 4,-0.2 0.821 73.1 61.3 -63.4 -30.5 -9.6 4.7 11.7 55 73 A D T 34 S+ 0 0 67 -4,-0.4 -1,-0.3 1,-0.2 3,-0.2 0.788 113.7 35.4 -64.4 -26.6 -6.6 7.0 11.2 56 74 A I T <4 S+ 0 0 0 -3,-1.5 3,-0.3 1,-0.1 -1,-0.2 0.466 107.9 62.9-108.2 -2.6 -5.1 4.8 8.4 57 75 A T >< + 0 0 11 -4,-0.9 3,-0.6 -3,-0.5 -1,-0.1 0.159 66.5 107.5-107.5 19.7 -8.3 3.5 6.7 58 76 A D T 3 S+ 0 0 97 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.760 91.8 32.0 -69.8 -26.1 -9.5 6.9 5.5 59 77 A K T 3 S+ 0 0 152 -3,-0.3 -1,-0.2 -20,-0.2 2,-0.2 0.332 102.9 111.1-106.6 5.4 -8.6 6.1 1.9 60 78 A A < - 0 0 14 -3,-0.6 -19,-0.3 -19,-0.1 -20,-0.2 -0.540 50.3-157.8 -89.7 143.3 -9.3 2.3 2.1 61 79 A E E -d 41 0B 112 -21,-2.5 -19,-2.4 -2,-0.2 2,-0.2 -0.860 42.2 -96.9-101.2 150.2 -11.9 0.1 0.6 62 80 A P E -d 42 0B 45 0, 0.0 -19,-0.2 0, 0.0 3,-0.1 -0.495 24.5-160.1 -71.4 133.3 -12.6 -3.2 2.5 63 81 A T E - 0 0 0 -21,-3.2 7,-2.8 1,-0.4 2,-0.2 0.395 59.4 -87.1 -87.3 2.6 -10.7 -6.2 1.0 64 82 A G E - E 0 69B 13 -22,-0.5 -20,-1.7 5,-0.2 -1,-0.4 -0.500 65.0 -42.0 114.7 171.5 -13.1 -8.5 2.7 65 83 A E E > S-dE 44 68B 72 3,-0.6 3,-1.2 -22,-0.2 -41,-0.2 -0.273 74.4 -91.2 -63.9 160.8 -13.3 -10.0 6.2 66 84 A K T 3 S+ 0 0 29 -22,-0.6 -42,-0.2 1,-0.3 -1,-0.1 0.868 123.4 26.4 -46.1 -53.8 -9.9 -11.4 7.4 67 85 A M T 3 S+ 0 0 143 1,-0.2 -1,-0.3 -44,-0.1 -2,-0.0 0.433 116.4 64.8 -95.2 -0.3 -10.2 -15.0 6.2 68 86 A E E < S-E 65 0B 84 -3,-1.2 -3,-0.6 2,-0.0 -1,-0.2 -0.601 70.7-167.2-124.5 69.6 -12.6 -14.2 3.2 69 87 A P E -E 64 0B 22 0, 0.0 2,-0.9 0, 0.0 -5,-0.2 -0.228 20.4-132.8 -53.5 143.2 -10.8 -12.0 0.7 70 88 A N > - 0 0 81 -7,-2.8 4,-2.4 1,-0.2 5,-0.2 -0.836 22.9-174.5-100.0 97.6 -13.1 -10.5 -2.0 71 89 A I H > S+ 0 0 30 -2,-0.9 4,-3.2 1,-0.2 5,-0.2 0.902 80.7 53.7 -63.0 -43.6 -11.1 -11.2 -5.1 72 90 A E H > S+ 0 0 60 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.908 111.2 45.5 -56.1 -47.2 -13.5 -9.3 -7.3 73 91 A K H > S+ 0 0 47 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.898 113.6 49.3 -65.1 -40.9 -13.2 -6.2 -5.2 74 92 A I H X S+ 0 0 0 -4,-2.4 4,-1.1 2,-0.2 3,-0.5 0.908 108.9 52.8 -66.7 -42.0 -9.4 -6.5 -5.0 75 93 A L H >< S+ 0 0 81 -4,-3.2 3,-1.2 1,-0.2 -2,-0.2 0.955 106.4 54.6 -51.3 -51.9 -9.2 -7.0 -8.8 76 94 A E H 3< S+ 0 0 152 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.754 103.5 55.9 -54.7 -29.2 -11.2 -3.7 -9.1 77 95 A M H 3< S- 0 0 17 -4,-1.1 -1,-0.3 -3,-0.5 -2,-0.2 0.794 88.4-155.5 -72.7 -30.5 -8.6 -2.0 -7.0 78 96 A K << - 0 0 77 -3,-1.2 -3,-0.1 -4,-1.1 -2,-0.1 0.944 23.7-163.1 51.5 53.4 -5.8 -3.0 -9.4 79 97 A P - 0 0 10 0, 0.0 22,-0.2 0, 0.0 -59,-0.2 -0.214 28.2-132.4 -68.4 157.6 -3.3 -2.7 -6.5 80 98 A D S S+ 0 0 50 -61,-2.4 21,-0.5 1,-0.3 2,-0.3 0.839 92.4 3.2 -72.3 -36.0 0.5 -2.4 -7.0 81 99 A V E -b 20 0B 0 -62,-1.5 -60,-2.1 19,-0.1 2,-0.5 -0.988 65.4-143.9-152.1 143.0 1.0 -5.1 -4.4 82 100 A I E -bf 21 102B 0 19,-3.3 21,-2.9 -2,-0.3 2,-1.0 -0.942 8.3-152.2-111.0 123.3 -1.2 -7.3 -2.2 83 101 A L E +bf 22 103B 0 -62,-2.7 -60,-2.5 -2,-0.5 -58,-0.6 -0.837 31.0 167.1 -92.9 99.8 -0.1 -8.1 1.3 84 102 A A E - f 0 104B 0 19,-1.9 21,-2.5 -2,-1.0 2,-0.4 -0.135 30.8-102.4 -94.0-162.1 -1.8 -11.5 2.0 85 103 A S E > - f 0 105B 2 19,-0.3 3,-1.4 -2,-0.1 21,-0.2 -0.969 6.7-135.1-132.4 142.3 -1.1 -14.0 4.8 86 104 A T T 3 S+ 0 0 54 19,-1.9 20,-0.1 -2,-0.4 -1,-0.1 0.606 104.0 72.2 -65.6 -14.8 0.8 -17.2 5.1 87 105 A K T 3 S+ 0 0 82 18,-0.3 -1,-0.2 2,-0.1 -63,-0.1 0.696 77.2 97.3 -73.9 -19.0 -2.3 -18.5 7.0 88 106 A F S < S- 0 0 20 -3,-1.4 2,-0.0 1,-0.1 -21,-0.0 -0.438 84.5-110.8 -66.0 142.4 -4.3 -18.6 3.7 89 107 A P >> - 0 0 82 0, 0.0 4,-2.0 0, 0.0 3,-0.8 -0.384 32.3-107.1 -65.0 155.0 -4.5 -22.0 2.0 90 108 A E H 3> S+ 0 0 144 1,-0.3 4,-2.4 2,-0.2 5,-0.2 0.876 119.1 60.9 -50.4 -44.3 -2.5 -22.2 -1.3 91 109 A K H 3> S+ 0 0 149 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.903 108.5 43.0 -48.9 -46.5 -5.8 -22.2 -3.3 92 110 A T H <> S+ 0 0 29 -3,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.902 110.6 52.8 -74.6 -44.7 -6.7 -18.7 -1.9 93 111 A L H X S+ 0 0 35 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.868 111.4 49.3 -53.1 -40.3 -3.2 -17.2 -2.2 94 112 A Q H < S+ 0 0 107 -4,-2.4 4,-0.4 -5,-0.2 -2,-0.2 0.860 109.1 50.8 -70.2 -37.7 -3.3 -18.3 -5.9 95 113 A K H >< S+ 0 0 80 -4,-1.7 3,-1.0 -5,-0.2 4,-0.2 0.894 110.9 49.9 -64.4 -40.7 -6.7 -16.8 -6.5 96 114 A I H >< S+ 0 0 0 -4,-2.4 3,-2.0 1,-0.2 4,-0.4 0.862 100.0 65.3 -65.5 -34.6 -5.5 -13.5 -4.9 97 115 A S T 3< S+ 0 0 62 -4,-1.5 3,-0.3 1,-0.3 -1,-0.2 0.613 87.1 69.8 -67.8 -13.2 -2.4 -13.5 -7.2 98 116 A T T < S+ 0 0 96 -3,-1.0 -1,-0.3 -4,-0.4 -2,-0.2 0.662 97.8 52.6 -73.7 -18.0 -4.7 -13.1 -10.2 99 117 A A S < S- 0 0 13 -3,-2.0 2,-0.3 1,-0.3 -1,-0.2 0.606 126.3 -57.7 -90.6 -16.0 -5.3 -9.5 -8.9 100 118 A G S S- 0 0 23 -4,-0.4 -1,-0.3 -3,-0.3 2,-0.2 -0.923 83.7 -26.7 156.9 177.4 -1.7 -8.5 -8.6 101 119 A T - 0 0 53 -21,-0.5 -19,-3.3 -2,-0.3 2,-0.5 -0.399 63.6-158.1 -62.4 124.7 1.7 -9.2 -7.1 102 120 A T E -f 82 0B 22 -21,-0.2 -19,-0.2 -2,-0.2 -5,-0.1 -0.937 16.1-172.3-121.4 120.7 1.0 -11.0 -3.8 103 121 A I E -f 83 0B 0 -21,-2.9 -19,-1.9 -2,-0.5 2,-0.8 -0.958 20.0-141.7-111.9 113.3 3.3 -11.3 -0.8 104 122 A P E -f 84 0B 28 0, 0.0 2,-0.3 0, 0.0 -19,-0.3 -0.686 20.7-142.7 -74.1 109.8 2.1 -13.7 1.9 105 123 A V E -f 85 0B 0 -21,-2.5 -19,-1.9 -2,-0.8 -18,-0.3 -0.612 22.8-107.7 -79.0 131.9 3.1 -12.0 5.1 106 124 A S - 0 0 6 -2,-0.3 -1,-0.1 -21,-0.2 9,-0.1 -0.317 19.7-163.7 -66.5 132.1 4.3 -14.3 7.9 107 125 A H + 0 0 56 -2,-0.1 2,-0.7 3,-0.0 67,-0.6 0.334 62.3 110.6 -92.3 4.2 2.1 -15.1 11.0 108 126 A I B > -H 173 0D 52 1,-0.1 3,-2.3 65,-0.1 65,-0.2 -0.760 67.3-145.5 -82.2 118.6 5.2 -16.4 12.7 109 127 A S G > S+ 0 0 0 63,-1.3 3,-1.6 -2,-0.7 64,-0.2 0.709 92.9 69.4 -63.7 -25.9 5.9 -13.9 15.4 110 128 A S G 3 S+ 0 0 55 62,-0.8 3,-0.3 1,-0.3 -1,-0.3 0.643 93.0 63.3 -66.7 -12.1 9.7 -14.2 15.2 111 129 A N G <> + 0 0 36 -3,-2.3 4,-2.6 1,-0.2 -1,-0.3 0.200 66.7 113.9 -92.5 14.0 9.3 -12.5 11.7 112 130 A W H <> S+ 0 0 20 -3,-1.6 4,-2.0 1,-0.2 151,-0.3 0.877 76.7 47.9 -55.5 -42.3 8.0 -9.2 13.2 113 131 A K H > S+ 0 0 80 -3,-0.3 4,-2.8 1,-0.2 -1,-0.2 0.925 112.7 48.9 -63.0 -44.2 11.0 -7.2 12.1 114 132 A E H > S+ 0 0 71 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.870 110.1 51.8 -64.5 -36.9 10.9 -8.6 8.6 115 133 A N H X S+ 0 0 1 -4,-2.6 4,-1.7 2,-0.2 -1,-0.2 0.919 112.9 44.4 -66.2 -44.3 7.2 -7.9 8.3 116 134 A M H X S+ 0 0 0 -4,-2.0 4,-2.4 -5,-0.2 -2,-0.2 0.910 112.0 52.9 -62.9 -46.0 7.8 -4.3 9.3 117 135 A M H X S+ 0 0 93 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.854 106.2 54.7 -60.1 -37.9 10.8 -3.9 7.0 118 136 A L H X S+ 0 0 2 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.947 110.3 43.7 -60.9 -53.1 8.7 -5.2 4.0 119 137 A L H X S+ 0 0 1 -4,-1.7 4,-1.4 1,-0.2 6,-0.2 0.897 113.8 52.7 -60.8 -41.1 6.0 -2.6 4.5 120 138 A A H X>S+ 0 0 1 -4,-2.4 5,-2.2 1,-0.2 4,-1.0 0.899 107.6 50.7 -58.4 -46.4 8.7 0.1 5.0 121 139 A Q H <5S+ 0 0 65 -4,-2.4 3,-0.3 1,-0.2 -1,-0.2 0.879 109.0 52.3 -61.7 -37.9 10.5 -0.9 1.8 122 140 A L H <5S+ 0 0 0 -4,-1.9 -105,-1.8 1,-0.2 -1,-0.2 0.828 120.8 32.3 -64.8 -31.5 7.2 -0.6 -0.1 123 141 A T H <5S- 0 0 25 -4,-1.4 -2,-0.2 -107,-0.3 -1,-0.2 0.337 107.9-114.2-110.6 3.2 6.5 2.9 1.3 124 142 A G T <5S+ 0 0 43 -4,-1.0 3,-0.3 -3,-0.3 -3,-0.2 0.764 78.0 127.6 64.7 30.1 10.1 4.3 1.6 125 143 A K >< + 0 0 57 -5,-2.2 4,-2.3 -6,-0.2 5,-0.2 -0.114 16.6 130.3-109.1 37.4 9.7 4.4 5.4 126 144 A E H > S+ 0 0 89 -6,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.893 72.4 50.9 -60.3 -46.5 12.9 2.5 6.3 127 145 A K H > S+ 0 0 121 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.902 110.3 49.3 -55.1 -46.9 14.1 5.1 8.9 128 146 A K H > S+ 0 0 96 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.920 111.8 49.1 -62.5 -43.4 10.7 5.2 10.6 129 147 A A H X S+ 0 0 4 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.906 107.9 54.0 -63.2 -44.4 10.7 1.3 10.8 130 148 A K H X S+ 0 0 142 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.922 110.2 47.8 -53.5 -46.1 14.3 1.2 12.2 131 149 A K H X S+ 0 0 117 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.922 110.2 49.9 -66.0 -44.3 13.2 3.6 15.0 132 150 A I H X S+ 0 0 33 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.943 113.8 47.2 -57.2 -46.2 10.1 1.7 15.9 133 151 A I H X S+ 0 0 23 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.920 112.7 47.6 -62.9 -45.7 12.1 -1.5 16.1 134 152 A A H X S+ 0 0 52 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.827 109.5 54.4 -67.9 -31.6 14.9 0.0 18.2 135 153 A D H X S+ 0 0 75 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.870 106.4 51.3 -71.3 -38.8 12.4 1.6 20.6 136 154 A Y H X S+ 0 0 9 -4,-2.0 4,-3.6 -5,-0.2 5,-0.2 0.952 110.3 49.9 -55.6 -49.2 10.7 -1.8 21.2 137 155 A E H X S+ 0 0 92 -4,-1.9 4,-1.8 2,-0.2 -2,-0.2 0.851 112.8 45.6 -63.9 -33.6 14.1 -3.2 22.0 138 156 A Q H X S+ 0 0 93 -4,-1.8 4,-2.1 2,-0.2 -1,-0.2 0.910 113.5 50.6 -70.8 -44.5 15.0 -0.4 24.4 139 157 A D H X S+ 0 0 45 -4,-2.7 4,-2.7 2,-0.2 -2,-0.2 0.931 111.1 48.2 -55.1 -50.4 11.5 -0.8 26.0 140 158 A L H X S+ 0 0 30 -4,-3.6 4,-2.6 1,-0.2 -1,-0.2 0.917 109.7 54.2 -55.4 -45.2 12.1 -4.5 26.4 141 159 A K H X S+ 0 0 143 -4,-1.8 4,-1.0 -5,-0.2 -1,-0.2 0.884 114.2 38.7 -60.1 -42.1 15.4 -3.9 27.9 142 160 A E H X S+ 0 0 121 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.852 116.2 51.3 -79.3 -36.9 14.0 -1.5 30.6 143 161 A T H >X S+ 0 0 18 -4,-2.7 4,-1.3 -5,-0.2 3,-0.7 0.876 103.5 60.0 -64.4 -40.4 10.9 -3.6 31.2 144 162 A K H >< S+ 0 0 53 -4,-2.6 3,-0.7 1,-0.3 -1,-0.2 0.919 101.0 51.4 -57.1 -50.4 12.9 -6.8 31.7 145 163 A T H 3< S+ 0 0 125 -4,-1.0 -1,-0.3 1,-0.3 -2,-0.2 0.731 110.0 53.0 -62.7 -22.2 14.9 -5.5 34.7 146 164 A K H << S+ 0 0 58 -3,-0.7 133,-0.3 -4,-0.6 -1,-0.3 0.778 84.4 103.8 -79.7 -30.8 11.6 -4.5 36.3 147 165 A I S << S- 0 0 41 -4,-1.3 131,-0.2 -3,-0.7 2,-0.2 -0.327 77.6-117.3 -60.9 130.0 10.0 -7.9 35.9 148 166 A N > - 0 0 33 129,-1.4 4,-1.5 126,-0.2 3,-0.2 -0.446 9.8-130.0 -78.4 141.3 9.9 -9.8 39.2 149 167 A D H > S+ 0 0 79 1,-0.2 4,-0.6 2,-0.2 -1,-0.1 0.586 104.2 58.4 -69.4 -13.4 11.8 -13.1 39.7 150 168 A K H >4 S+ 0 0 82 2,-0.2 3,-0.9 1,-0.1 4,-0.3 0.939 106.9 45.8 -75.4 -52.9 8.8 -15.0 41.1 151 169 A A H >4 S+ 0 0 14 1,-0.2 3,-1.3 -3,-0.2 -2,-0.2 0.813 105.8 63.3 -58.0 -32.2 6.6 -14.4 38.0 152 170 A K H 3< S+ 0 0 36 -4,-1.5 34,-0.5 1,-0.3 -1,-0.2 0.829 103.8 46.5 -63.5 -33.6 9.6 -15.4 35.8 153 171 A D T << S+ 0 0 119 -3,-0.9 -1,-0.3 -4,-0.6 -2,-0.2 0.415 98.3 105.9 -84.1 -0.5 9.5 -18.9 37.3 154 172 A S S < S- 0 0 13 -3,-1.3 2,-0.8 -4,-0.3 32,-0.5 -0.309 76.2-112.8 -89.7 164.4 5.8 -19.2 36.9 155 173 A K + 0 0 86 54,-0.1 56,-1.9 30,-0.1 57,-1.9 -0.830 42.4 176.2 -98.1 106.3 3.6 -21.1 34.5 156 174 A A E -i 212 0E 0 -2,-0.8 2,-0.3 30,-0.4 57,-0.2 -0.885 8.8-168.1-116.6 145.0 1.8 -18.6 32.3 157 175 A L E -i 213 0E 0 55,-2.1 57,-2.9 -2,-0.4 2,-0.5 -0.987 13.6-152.0-134.7 140.2 -0.6 -19.3 29.3 158 176 A V E +i 214 0E 1 -2,-0.3 2,-0.3 55,-0.2 11,-0.3 -0.947 22.9 178.5-109.5 124.9 -2.1 -17.2 26.5 159 177 A I E -i 215 0E 0 55,-3.0 57,-2.6 -2,-0.5 2,-0.4 -0.935 15.4-159.2-125.4 150.3 -5.5 -18.5 25.2 160 178 A R E -iJ 216 167E 10 7,-1.7 7,-2.2 -2,-0.3 2,-0.6 -0.999 12.6-143.7-130.0 133.7 -7.8 -17.1 22.5 161 179 A I E +iJ 217 166E 2 55,-2.3 57,-0.6 -2,-0.4 2,-0.4 -0.874 26.1 168.5-103.7 116.9 -11.4 -18.1 22.3 162 180 A R E > - J 0 165E 28 3,-2.0 3,-2.6 -2,-0.6 60,-0.2 -0.999 67.5 -6.4-132.9 138.0 -12.9 -18.5 18.8 163 181 A Q T 3 S- 0 0 120 58,-2.8 59,-0.2 -2,-0.4 -1,-0.1 0.844 130.2 -56.7 43.3 43.3 -16.2 -20.0 17.8 164 182 A G T 3 S+ 0 0 24 61,-0.3 -1,-0.3 1,-0.2 2,-0.2 0.329 115.5 115.5 78.7 -6.7 -16.7 -21.0 21.4 165 183 A N E < -J 162 0E 69 -3,-2.6 -3,-2.0 36,-0.0 2,-0.5 -0.630 64.1-125.8-103.5 153.4 -13.4 -23.0 21.5 166 184 A I E -J 161 0E 12 34,-0.4 34,-3.0 -2,-0.2 2,-0.4 -0.853 30.3-170.9 -96.8 128.2 -10.2 -22.5 23.4 167 185 A Y E -JK 160 199E 33 -7,-2.2 -7,-1.7 -2,-0.5 2,-0.2 -0.927 11.6-169.4-120.7 145.5 -7.0 -22.3 21.4 168 186 A I E - K 0 198E 3 30,-2.7 30,-2.5 -2,-0.4 -9,-0.1 -0.726 14.4-145.7-119.5 173.9 -3.3 -22.3 22.2 169 187 A Y - 0 0 5 -11,-0.3 25,-0.2 -2,-0.2 28,-0.1 -0.912 23.4 -85.5-140.4 157.8 -0.4 -21.6 19.9 170 188 A P > - 0 0 16 0, 0.0 3,-1.6 0, 0.0 6,-0.2 -0.087 49.2 -99.0 -57.7 167.1 3.3 -22.6 19.3 171 189 A E T 3 S+ 0 0 68 20,-0.5 9,-0.2 23,-0.3 10,-0.2 0.819 122.7 41.3 -61.3 -33.5 6.1 -21.0 21.2 172 190 A Q T 3 S+ 0 0 116 4,-0.1 -63,-1.3 5,-0.1 -62,-0.8 0.150 103.5 87.0-102.3 18.8 7.0 -18.5 18.3 173 191 A V B X S-H 108 0D 14 -3,-1.6 3,-1.6 -65,-0.2 4,-0.2 -0.850 87.4 -12.5-122.3 153.2 3.4 -17.6 17.4 174 192 A Y T > S- 0 0 2 -67,-0.6 3,-0.7 -2,-0.3 4,-0.2 -0.231 125.1 -25.8 59.5-145.4 0.9 -15.1 18.6 175 193 A F T >> S+ 0 0 0 1,-0.2 4,-2.0 2,-0.1 3,-1.1 0.525 119.3 91.8 -74.4 -5.2 1.9 -13.3 21.9 176 194 A N H <>>S+ 0 0 1 -3,-1.6 4,-2.6 1,-0.3 5,-0.9 0.769 74.8 61.5 -67.9 -28.9 4.0 -16.3 22.9 177 195 A S H <4>S+ 0 0 17 -3,-0.7 5,-2.1 -4,-0.2 -1,-0.3 0.800 111.7 41.0 -65.1 -26.9 7.2 -15.0 21.4 178 196 A T H <4>S+ 0 0 0 -3,-1.1 5,-2.8 3,-0.2 6,-0.2 0.901 118.9 43.7 -85.9 -43.2 6.9 -12.0 23.8 179 197 A L H <5S+ 0 0 0 -4,-2.0 6,-1.7 3,-0.2 -2,-0.2 0.948 131.4 20.3 -65.9 -54.5 5.8 -14.0 26.9 180 198 A Y T <5S+ 0 0 11 -4,-2.6 -3,-0.2 -9,-0.2 -1,-0.1 0.744 134.4 36.4 -90.2 -27.1 8.2 -17.0 26.6 181 199 A G T > - 0 0 10 0, 0.0 4,-2.2 0, 0.0 3,-0.9 -0.385 27.2-106.2 -69.7 158.0 4.4 -25.2 29.0 189 207 A N H 3> S+ 0 0 127 1,-0.3 4,-2.0 2,-0.2 5,-0.2 0.820 119.5 58.7 -55.8 -36.1 4.7 -28.6 27.3 190 208 A E H 3> S+ 0 0 56 2,-0.2 4,-0.6 1,-0.2 -1,-0.3 0.847 108.7 45.0 -63.9 -36.1 1.4 -28.2 25.4 191 209 A V H X4 S+ 0 0 0 -3,-0.9 3,-0.8 2,-0.2 -20,-0.5 0.930 112.0 52.2 -71.1 -45.3 2.7 -24.9 23.8 192 210 A K H 3< S+ 0 0 113 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.829 112.3 45.7 -57.8 -35.7 6.1 -26.6 23.0 193 211 A A H 3< S+ 0 0 70 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.610 89.0 107.9 -85.9 -14.1 4.3 -29.5 21.3 194 212 A A << - 0 0 6 -3,-0.8 -23,-0.3 -4,-0.6 3,-0.1 -0.396 44.6-174.1 -70.0 138.9 1.9 -27.3 19.3 195 213 A K S S- 0 0 135 1,-0.3 2,-0.3 -25,-0.1 -1,-0.1 0.566 70.0 -15.9-108.9 -18.2 2.6 -27.0 15.6 196 214 A A S S- 0 0 54 -28,-0.1 -1,-0.3 -23,-0.0 -28,-0.1 -0.913 107.6 -36.3-159.7-175.1 -0.1 -24.4 14.8 197 215 A Q S S- 0 0 82 -2,-0.3 2,-0.4 -28,-0.1 -28,-0.2 -0.394 73.3-174.8 -46.8 120.6 -3.1 -22.9 16.4 198 216 A E E -K 168 0E 81 -30,-2.5 -30,-2.7 -2,-0.1 2,-0.2 -0.991 27.1-113.8-137.9 143.5 -4.7 -25.8 18.2 199 217 A L E -K 167 0E 103 -2,-0.4 2,-0.4 -32,-0.2 -32,-0.3 -0.447 30.0-172.2 -67.0 129.8 -7.8 -26.6 20.1 200 218 A I - 0 0 13 -34,-3.0 -34,-0.4 -2,-0.2 2,-0.1 -0.998 19.6-127.7-124.0 135.7 -7.4 -27.3 23.8 201 219 A S > - 0 0 56 -2,-0.4 4,-2.3 1,-0.1 5,-0.1 -0.420 16.8-124.8 -71.9 151.4 -10.2 -28.5 26.0 202 220 A L H > S+ 0 0 16 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.861 115.3 59.4 -58.1 -36.8 -11.1 -26.8 29.3 203 221 A E H > S+ 0 0 120 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.933 107.2 43.7 -59.1 -47.1 -10.7 -30.3 30.8 204 222 A K H >> S+ 0 0 41 1,-0.2 4,-1.8 2,-0.2 3,-0.9 0.898 110.2 56.1 -65.7 -42.8 -7.0 -30.4 29.6 205 223 A L H 3X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.893 99.9 59.8 -55.3 -40.7 -6.4 -26.8 30.7 206 224 A S H 3< S+ 0 0 36 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.787 106.3 48.6 -60.3 -28.3 -7.5 -27.9 34.3 207 225 A E H << S+ 0 0 154 -3,-0.9 -1,-0.2 -4,-0.8 -2,-0.2 0.865 107.5 52.6 -75.7 -41.8 -4.7 -30.4 34.2 208 226 A M H < S- 0 0 5 -4,-1.8 -2,-0.2 1,-0.0 -3,-0.1 0.895 85.3-172.3 -58.2 -43.3 -2.1 -27.8 33.0 209 227 A N < - 0 0 62 -4,-2.4 -54,-0.1 -5,-0.2 -3,-0.1 0.875 9.4-159.0 51.8 52.9 -3.2 -25.6 35.9 210 228 A P - 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