==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER METAL TRANSPORT 27-JUN-08 2K5I . COMPND 2 MOLECULE: IRON TRANSPORT PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR G.LIU,H.WANG,E.L.FOOTE,M.JIANG,R.XIAO,G.SWAPNA,R.NAIR, . 162 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9516.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 113 69.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 29.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 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 1.9 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 . 25 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 18 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.2 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 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 1 1 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 2 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 1 A M 0 0 17 0, 0.0 70,-2.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 116.8 2.1 -5.8 -0.5 2 2 A K B > -A 70 0A 0 68,-0.2 3,-1.7 1,-0.1 68,-0.2 -0.885 360.0-125.0-110.8 146.4 4.9 -4.4 -2.7 3 3 A L G > S+ 0 0 1 66,-1.0 3,-0.9 63,-0.6 64,-0.1 0.620 100.8 83.0 -65.6 -9.9 6.6 -1.0 -2.3 4 4 A S G 3 S+ 0 0 21 62,-0.4 -1,-0.3 1,-0.2 63,-0.1 0.581 105.1 28.5 -67.6 -9.6 5.6 -0.2 -6.0 5 5 A R G < S+ 0 0 76 -3,-1.7 2,-0.3 61,-0.1 -1,-0.2 0.170 88.1 135.0-136.1 13.9 2.1 0.8 -4.7 6 6 A L < - 0 0 6 -3,-0.9 3,-0.1 1,-0.1 -3,-0.0 -0.524 63.8-106.9 -78.0 131.1 2.9 2.0 -1.1 7 7 A V > - 0 0 39 -2,-0.3 3,-2.7 1,-0.1 33,-0.3 -0.353 41.1-105.7 -58.8 119.5 1.2 5.3 -0.0 8 8 A P T 3 S+ 0 0 71 0, 0.0 33,-0.2 0, 0.0 -1,-0.1 -0.253 108.6 24.6 -50.6 112.1 3.9 8.1 0.1 9 9 A G T 3 S+ 0 0 52 31,-1.6 32,-0.1 1,-0.3 -2,-0.1 0.044 93.6 111.6 117.7 -24.9 4.6 8.7 3.8 10 10 A V < - 0 0 24 -3,-2.7 30,-0.7 30,-0.1 -1,-0.3 -0.722 62.9-135.5 -85.9 122.9 3.5 5.2 5.1 11 11 A P E -B 39 0A 45 0, 0.0 63,-2.2 0, 0.0 64,-0.7 -0.581 23.4-175.6 -79.7 137.5 6.5 3.1 6.5 12 12 A A E -BC 38 73A 0 26,-2.5 26,-3.1 -2,-0.3 2,-0.4 -0.990 19.7-130.0-134.2 142.8 6.7 -0.6 5.6 13 13 A R E -BC 37 72A 120 59,-2.5 59,-1.6 -2,-0.3 2,-0.7 -0.737 28.6-111.5 -95.3 138.0 9.1 -3.4 6.7 14 14 A I E + C 0 71A 2 22,-3.0 21,-1.2 -2,-0.4 57,-0.3 -0.535 34.9 176.9 -68.6 107.9 10.9 -5.6 4.1 15 15 A K E - 0 0 89 55,-2.5 2,-0.3 -2,-0.7 56,-0.2 0.975 59.9 -36.0 -70.6 -60.3 9.5 -9.2 4.5 16 16 A R E - C 0 70A 126 54,-1.3 54,-2.0 18,-0.1 2,-0.6 -0.976 48.6-114.5-161.1 164.0 11.4 -10.9 1.7 17 17 A L E - C 0 69A 24 -2,-0.3 2,-1.4 52,-0.2 52,-0.2 -0.936 15.1-157.7-114.4 111.1 12.9 -10.5 -1.8 18 18 A E S S+ 0 0 14 50,-3.2 2,-0.3 -2,-0.6 51,-0.1 -0.166 70.7 73.1 -80.9 46.5 11.3 -12.7 -4.5 19 19 A V - 0 0 17 -2,-1.4 2,-0.3 49,-0.1 -2,-0.1 -0.987 53.7-174.2-158.4 146.7 14.5 -12.5 -6.7 20 20 A S + 0 0 106 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.996 49.2 36.3-145.9 139.3 18.1 -13.8 -6.8 21 21 A G S S- 0 0 44 -2,-0.3 2,-2.7 1,-0.2 3,-0.5 0.476 110.8 -2.7 92.3 126.4 21.1 -13.1 -9.1 22 22 A E S > S+ 0 0 127 1,-0.3 4,-1.1 2,-0.1 -1,-0.2 -0.322 134.8 44.8 65.1 -71.4 22.2 -9.8 -10.7 23 23 A L H > S+ 0 0 10 -2,-2.7 4,-2.5 1,-0.2 -1,-0.3 0.869 105.6 61.9 -70.8 -36.1 19.3 -7.7 -9.5 24 24 A H H > S+ 0 0 72 -3,-0.5 4,-2.5 1,-0.2 5,-0.2 0.903 105.0 46.2 -58.6 -44.7 19.5 -9.1 -5.9 25 25 A E H > S+ 0 0 133 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.841 110.3 54.4 -68.4 -33.7 23.0 -7.8 -5.3 26 26 A K H X S+ 0 0 95 -4,-1.1 4,-1.4 2,-0.2 -2,-0.2 0.927 110.3 47.7 -60.2 -45.4 21.9 -4.4 -6.8 27 27 A L H >X>S+ 0 0 0 -4,-2.5 5,-2.4 2,-0.2 4,-1.5 0.963 114.8 42.1 -62.1 -55.6 19.1 -4.3 -4.2 28 28 A V H 3<5S+ 0 0 59 -4,-2.5 -1,-0.2 3,-0.3 -2,-0.2 0.816 110.5 60.1 -63.2 -30.3 21.2 -5.2 -1.2 29 29 A G H 3<5S+ 0 0 62 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.844 109.5 41.7 -63.2 -34.4 23.9 -2.8 -2.5 30 30 A M H <<5S- 0 0 35 -4,-1.4 -2,-0.2 -3,-0.6 -1,-0.2 0.671 133.6 -91.3 -85.6 -20.5 21.3 -0.0 -2.3 31 31 A G T <5S+ 0 0 8 -4,-1.5 2,-1.2 1,-0.2 -3,-0.3 0.277 74.6 144.7 132.1 -10.3 20.1 -1.3 1.1 32 32 A F < + 0 0 0 -5,-2.4 -1,-0.2 -6,-0.2 -2,-0.1 -0.428 24.6 145.5 -64.8 94.0 17.2 -3.7 0.4 33 33 A V > - 0 0 58 -2,-1.2 3,-2.4 -6,-0.1 -19,-0.3 -0.992 59.8 -91.4-131.9 143.0 17.6 -6.3 3.1 34 34 A P T 3 S+ 0 0 90 0, 0.0 -19,-0.2 0, 0.0 -18,-0.1 -0.310 115.5 32.9 -54.1 113.0 14.9 -8.4 5.0 35 35 A G T 3 S+ 0 0 42 -21,-1.2 -20,-0.1 1,-0.4 -3,-0.1 0.018 85.1 128.1 126.3 -27.9 14.1 -6.3 8.1 36 36 A E < - 0 0 64 -3,-2.4 -22,-3.0 -5,-0.1 2,-0.7 -0.236 56.5-131.8 -59.9 146.4 14.6 -2.8 6.7 37 37 A E E -B 13 0A 120 -24,-0.2 2,-0.5 34,-0.1 18,-0.3 -0.901 28.0-171.1-102.5 108.5 11.9 -0.2 7.2 38 38 A I E -B 12 0A 0 -26,-3.1 -26,-2.5 -2,-0.7 2,-0.4 -0.867 6.9-172.1-107.1 128.7 11.2 1.5 3.9 39 39 A E E -BD 11 53A 67 14,-1.1 14,-2.0 -2,-0.5 2,-0.3 -0.976 23.4-126.7-121.0 130.1 9.0 4.6 3.5 40 40 A I E - D 0 52A 2 -30,-0.7 -31,-1.6 -2,-0.4 12,-0.3 -0.589 23.8-178.4 -74.3 129.5 8.0 6.1 0.1 41 41 A V E - 0 0 68 10,-2.7 2,-0.3 1,-0.3 11,-0.2 0.899 62.1 -18.5 -93.2 -55.5 8.7 9.8 -0.2 42 42 A Q E - D 0 51A 102 9,-1.4 9,-2.6 -33,-0.0 2,-0.4 -0.992 56.8-140.9-155.2 153.4 7.4 10.8 -3.7 43 43 A V E - D 0 50A 53 -2,-0.3 7,-0.2 7,-0.2 5,-0.1 -0.910 30.2-103.8-120.4 142.9 6.4 9.1 -7.0 44 44 A A > - 0 0 24 5,-1.6 3,-2.6 -2,-0.4 -2,-0.0 -0.474 32.7-129.0 -60.7 127.4 6.9 10.1 -10.6 45 45 A P T 3 S+ 0 0 130 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.718 107.3 57.8 -56.0 -22.4 3.5 11.4 -11.9 46 46 A L T 3 S- 0 0 167 2,-0.1 -2,-0.1 3,-0.1 -3,-0.0 0.612 130.2 -88.1 -84.0 -13.2 3.7 9.0 -14.9 47 47 A G S < S+ 0 0 27 -3,-2.6 -3,-0.1 2,-0.2 -1,-0.0 -0.347 81.9 73.6 141.1 -59.3 4.0 5.9 -12.7 48 48 A D + 0 0 63 -5,-0.1 2,-0.2 2,-0.1 14,-0.1 -0.963 51.0 45.7-158.0 169.5 7.7 5.3 -11.8 49 49 A P - 0 0 42 0, 0.0 -5,-1.6 0, 0.0 2,-0.4 0.452 65.8-150.7 -70.9 166.8 10.5 5.3 -10.8 50 50 A I E -DE 43 61A 3 11,-2.7 11,-2.7 -7,-0.2 2,-0.6 -0.892 5.0-137.9-109.3 139.2 9.5 5.8 -7.1 51 51 A V E +DE 42 60A 29 -9,-2.6 -10,-2.7 -2,-0.4 -9,-1.4 -0.865 32.8 168.0-100.4 117.9 11.8 7.5 -4.5 52 52 A C E -DE 40 59A 0 7,-2.4 7,-2.3 -2,-0.6 2,-0.5 -0.667 33.5-112.6-121.6 173.6 11.9 5.8 -1.1 53 53 A K E +DE 39 58A 65 -14,-2.0 -14,-1.1 5,-0.3 2,-0.4 -0.950 33.0 167.1-115.3 118.5 14.0 6.0 2.1 54 54 A I E > S- E 0 57A 0 3,-2.8 3,-1.1 -2,-0.5 -16,-0.1 -0.991 76.5 -7.1-128.7 123.9 16.3 3.1 3.1 55 55 A G T 3 S- 0 0 42 -2,-0.4 2,-0.5 -18,-0.3 -1,-0.1 0.915 127.5 -61.2 57.1 43.1 18.8 3.6 5.9 56 56 A N T 3 S+ 0 0 145 1,-0.2 -1,-0.3 -3,-0.1 2,-0.2 -0.003 119.1 105.4 76.2 -28.8 18.0 7.3 6.0 57 57 A R E < S-E 54 0A 116 -3,-1.1 -3,-2.8 -2,-0.5 2,-0.5 -0.533 75.3-115.6 -88.4 148.1 19.1 7.7 2.4 58 58 A N E -E 53 0A 95 -5,-0.2 2,-0.5 -2,-0.2 -5,-0.3 -0.709 29.7-165.3 -85.0 122.6 16.8 8.1 -0.6 59 59 A I E -E 52 0A 19 -7,-2.3 -7,-2.4 -2,-0.5 2,-0.7 -0.919 15.3-139.8-111.1 129.5 16.8 5.3 -3.2 60 60 A T E -E 51 0A 61 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.2 -0.781 31.0-178.3 -87.4 112.6 15.3 5.5 -6.7 61 61 A L E -E 50 0A 0 -11,-2.7 -11,-2.7 -2,-0.7 2,-0.3 -0.839 21.0-132.8-118.8 147.2 13.6 2.2 -7.4 62 62 A R >> - 0 0 100 -2,-0.3 4,-2.7 -13,-0.2 3,-0.8 -0.734 22.2-121.5 -98.5 148.6 11.8 0.9 -10.6 63 63 A K H 3> S+ 0 0 75 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.899 111.8 60.9 -54.7 -43.4 8.3 -0.9 -10.4 64 64 A R H 34 S+ 0 0 57 1,-0.2 94,-0.3 2,-0.2 -1,-0.2 0.881 114.2 35.6 -49.3 -42.8 9.8 -4.0 -12.1 65 65 A E H X> S+ 0 0 3 -3,-0.8 3,-1.6 1,-0.2 4,-0.5 0.856 113.5 59.0 -79.4 -37.7 12.2 -4.3 -9.1 66 66 A A H >< S+ 0 0 0 -4,-2.7 3,-0.9 1,-0.3 -63,-0.6 0.807 94.9 63.2 -64.1 -32.4 9.6 -3.1 -6.6 67 67 A D T 3< S+ 0 0 14 -4,-2.6 -1,-0.3 1,-0.2 89,-0.2 0.572 99.8 57.2 -69.5 -8.5 7.2 -5.9 -7.5 68 68 A L T <4 S+ 0 0 0 -3,-1.6 -50,-3.2 -5,-0.2 2,-0.8 0.657 91.1 78.5 -93.6 -20.6 9.9 -8.3 -6.2 69 69 A I E << - C 0 17A 0 -3,-0.9 -66,-1.0 -4,-0.5 2,-0.7 -0.809 67.9-157.3 -97.6 108.3 10.1 -6.8 -2.7 70 70 A E E +AC 2 16A 15 -54,-2.0 -55,-2.5 -2,-0.8 -54,-1.3 -0.751 21.0 177.3 -84.9 112.9 7.3 -7.9 -0.4 71 71 A V E - C 0 14A 0 -70,-2.7 2,-0.4 -2,-0.7 -57,-0.2 -0.640 21.0-135.7-112.0 168.9 6.8 -5.3 2.4 72 72 A E E - C 0 13A 65 -59,-1.6 -59,-2.5 -2,-0.2 2,-0.6 -0.994 25.7-110.8-131.0 134.3 4.4 -4.9 5.4 73 73 A V E > - C 0 12A 24 -2,-0.4 3,-1.3 -61,-0.2 -61,-0.3 -0.446 23.1-167.0 -65.7 107.8 2.6 -1.7 6.6 74 74 A V T 3 S+ 0 0 68 -63,-2.2 -1,-0.2 -2,-0.6 -62,-0.2 0.672 76.6 83.7 -68.6 -15.6 4.2 -0.8 9.9 75 75 A G T 3 S- 0 0 47 -64,-0.7 -1,-0.3 2,-0.1 -2,-0.1 0.542 103.3-121.4 -68.0 -7.1 1.3 1.6 10.5 76 76 A G S < S+ 0 0 39 -3,-1.3 2,-0.3 65,-0.0 -1,-0.1 0.090 86.9 48.9 91.3 -25.4 -0.9 -1.3 11.8 77 77 A E - 0 0 35 64,-0.1 64,-0.2 14,-0.0 -2,-0.1 -0.981 64.7-163.8-147.2 156.7 -3.6 -0.8 9.1 78 78 A L E -F 140 0B 26 62,-2.3 62,-3.1 -2,-0.3 5,-0.1 -0.957 27.8 -92.5-144.5 154.7 -3.7 -0.4 5.3 79 79 A P E > -F 139 0B 3 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.341 36.7-115.4 -70.8 150.7 -6.1 0.8 2.4 80 80 A L G > S+ 0 0 1 58,-2.5 3,-1.9 55,-0.7 56,-0.2 0.882 112.4 56.1 -50.4 -49.5 -8.3 -1.7 0.5 81 81 A I G 3 S+ 0 0 29 54,-0.8 -1,-0.3 1,-0.3 55,-0.1 0.709 114.1 40.9 -62.5 -20.1 -6.6 -1.3 -2.9 82 82 A L G < S+ 0 0 16 -3,-1.4 -1,-0.3 53,-0.2 -2,-0.2 0.307 91.6 126.4-108.9 7.1 -3.2 -2.3 -1.3 83 83 A A < - 0 0 14 -3,-1.9 3,-0.1 -4,-0.3 -3,-0.1 -0.117 59.5-131.9 -67.1 160.6 -4.6 -5.1 0.9 84 84 A D - 0 0 36 1,-0.2 2,-0.3 -83,-0.1 70,-0.1 0.956 54.3 -83.6 -72.7 -83.9 -3.3 -8.7 1.0 85 85 A D S S+ 0 0 20 2,-0.1 -1,-0.2 68,-0.0 2,-0.2 -0.971 77.9 46.4-175.5 171.9 -6.4 -10.9 0.8 86 86 A G S S- 0 0 12 30,-0.5 30,-1.3 -2,-0.3 2,-0.4 -0.474 94.9 -8.2 87.3-153.1 -9.2 -12.5 2.7 87 87 A T E -G 115 0B 7 28,-0.2 57,-1.8 -2,-0.2 56,-1.4 -0.707 64.5-178.6 -89.5 130.7 -11.5 -11.0 5.4 88 88 A Y E -GH 114 142B 1 26,-2.3 26,-1.8 -2,-0.4 2,-0.4 -0.796 21.6-133.6-121.9 165.5 -10.8 -7.4 6.7 89 89 A E E -GH 113 141B 62 52,-2.3 52,-2.1 24,-0.3 2,-0.2 -0.985 25.7-121.2-121.9 126.0 -12.3 -5.0 9.2 90 90 A I E + H 0 140B 6 22,-2.1 21,-1.6 -2,-0.4 50,-0.3 -0.455 33.6 169.9 -68.0 128.4 -12.8 -1.3 8.3 91 91 A T E - 0 0 66 48,-2.4 2,-0.3 1,-0.3 49,-0.2 0.760 59.0 -14.8-108.1 -37.6 -11.0 1.1 10.7 92 92 A K E - H 0 139B 74 47,-1.5 47,-2.6 18,-0.0 -1,-0.3 -0.983 50.5-136.1-166.0 155.2 -11.3 4.6 9.1 93 93 A L E - H 0 138B 40 -2,-0.3 2,-0.4 45,-0.2 45,-0.2 -0.691 13.6-146.3-107.9 165.8 -12.3 6.5 5.9 94 94 A N + 0 0 79 43,-0.7 2,-0.3 -2,-0.2 -2,-0.0 -0.924 55.4 47.9-137.7 112.6 -10.5 9.5 4.3 95 95 A G S S- 0 0 62 -2,-0.4 2,-0.1 4,-0.0 -2,-0.0 -0.984 82.2 -40.0 163.4-150.8 -12.5 12.3 2.5 96 96 A G > - 0 0 42 -2,-0.3 4,-2.5 1,-0.0 5,-0.2 -0.441 59.3 -92.6-102.5-178.5 -15.5 14.7 2.8 97 97 A R H > S+ 0 0 203 1,-0.2 4,-2.6 2,-0.2 5,-0.1 0.872 126.9 48.8 -64.7 -38.9 -19.0 14.3 4.2 98 98 A R H > S+ 0 0 195 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.881 109.5 53.6 -67.6 -36.7 -20.5 13.3 0.8 99 99 A F H > S+ 0 0 28 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.939 111.9 44.7 -57.3 -48.0 -17.6 10.8 0.4 100 100 A L H X S+ 0 0 69 -4,-2.5 4,-3.0 1,-0.2 5,-0.3 0.901 106.1 61.8 -61.3 -41.4 -18.6 9.4 3.8 101 101 A F H X S+ 0 0 120 -4,-2.6 4,-2.3 1,-0.2 5,-0.2 0.908 103.3 49.4 -52.7 -47.4 -22.3 9.5 2.7 102 102 A R H X S+ 0 0 175 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.944 112.6 47.6 -54.7 -50.3 -21.5 7.1 -0.1 103 103 A M H X>S+ 0 0 10 -4,-1.6 4,-2.2 2,-0.2 5,-1.8 0.904 111.0 50.2 -61.7 -44.2 -19.7 4.7 2.3 104 104 A K H <5S+ 0 0 106 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.912 116.4 41.7 -61.1 -43.5 -22.5 4.8 4.9 105 105 A N H <5S+ 0 0 93 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.735 113.0 55.3 -76.3 -23.6 -25.1 4.0 2.2 106 106 A L H <5S- 0 0 30 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.816 122.1-101.3 -78.8 -32.5 -22.8 1.4 0.6 107 107 A G T <5S+ 0 0 18 -4,-2.2 2,-1.1 -5,-0.2 3,-0.2 0.320 86.6 115.2 130.8 -6.1 -22.4 -0.5 3.8 108 108 A I < + 0 0 1 -5,-1.8 -2,-0.1 1,-0.2 -3,-0.1 -0.680 28.0 132.8 -98.4 82.6 -19.0 0.5 5.2 109 109 A E S S- 0 0 89 -2,-1.1 2,-0.3 1,-0.2 -1,-0.2 0.906 71.5 -43.8 -88.5 -74.1 -19.8 2.2 8.5 110 110 A S S S+ 0 0 95 -3,-0.2 -1,-0.2 -18,-0.0 -19,-0.1 -0.945 115.2 10.0-163.4 140.9 -17.5 0.8 11.2 111 111 A G S S+ 0 0 30 -21,-1.6 -20,-0.1 -2,-0.3 -3,-0.0 0.358 81.4 151.3 73.8 -8.5 -16.1 -2.6 12.3 112 112 A K - 0 0 70 -23,-0.1 -22,-2.1 1,-0.1 2,-0.9 -0.284 48.9-126.7 -58.9 135.5 -17.6 -4.2 9.1 113 113 A K E -G 89 0B 73 -24,-0.2 11,-0.8 -3,-0.1 2,-0.4 -0.764 32.8-170.7 -86.9 106.2 -15.8 -7.3 7.8 114 114 A I E -GI 88 123B 0 -26,-1.8 -26,-2.3 -2,-0.9 2,-0.3 -0.830 11.1-143.8-106.4 132.4 -15.1 -6.6 4.1 115 115 A Q E -GI 87 122B 32 7,-2.6 7,-2.3 -2,-0.4 2,-0.5 -0.717 10.2-135.6 -95.6 145.0 -13.8 -9.2 1.6 116 116 A V E + I 0 121B 15 -30,-1.3 -30,-0.5 -2,-0.3 2,-0.3 -0.878 33.1 156.8-103.7 121.5 -11.2 -8.4 -1.2 117 117 A S E > - I 0 120B 44 3,-1.3 3,-2.3 -2,-0.5 2,-0.2 -0.913 60.1 -59.0-146.7 117.0 -11.9 -9.8 -4.7 118 118 A G T 3 S- 0 0 59 -2,-0.3 -1,-0.0 1,-0.3 3,-0.0 -0.289 115.0 -21.5 54.7-116.5 -10.5 -8.5 -8.0 119 119 A R T 3 S+ 0 0 159 -2,-0.2 2,-0.3 -3,-0.1 -1,-0.3 0.025 127.4 66.5-115.2 25.1 -11.7 -4.9 -8.4 120 120 A R E < -I 117 0B 100 -3,-2.3 -3,-1.3 9,-0.1 2,-0.3 -0.997 66.7-143.5-146.1 143.8 -14.7 -5.1 -6.0 121 121 A Y E -IJ 116 128B 4 7,-0.8 7,-2.9 -2,-0.3 2,-0.5 -0.813 15.1-135.1-110.5 147.4 -15.1 -5.5 -2.2 122 122 A Y E -IJ 115 127B 50 -7,-2.3 -7,-2.6 -2,-0.3 2,-0.8 -0.885 12.0-168.7-112.8 119.6 -17.8 -7.5 -0.4 123 123 A I E > S-IJ 114 126B 5 3,-3.1 3,-1.7 -2,-0.5 -9,-0.2 -0.876 83.2 -39.1-100.4 99.1 -19.7 -6.3 2.7 124 124 A E T 3 S- 0 0 145 -11,-0.8 -1,-0.1 -2,-0.8 3,-0.1 0.788 127.6 -38.1 56.5 32.0 -21.6 -9.4 4.0 125 125 A G T 3 S+ 0 0 64 1,-0.2 2,-0.6 -10,-0.0 -1,-0.3 0.376 116.6 116.8 100.0 -3.1 -22.4 -10.4 0.4 126 126 A R E < -J 123 0B 134 -3,-1.7 -3,-3.1 -19,-0.0 -1,-0.2 -0.885 61.7-134.3-104.6 115.5 -23.0 -6.9 -0.8 127 127 A E E -J 122 0B 111 -2,-0.6 2,-0.4 -5,-0.2 -5,-0.2 -0.450 16.9-143.7 -71.3 135.7 -20.5 -5.6 -3.5 128 128 A I E -J 121 0B 5 -7,-2.9 2,-2.5 -2,-0.2 -7,-0.8 -0.810 18.9-118.3-103.4 140.4 -19.0 -2.1 -3.0 129 129 A D S S+ 0 0 134 -2,-0.4 2,-0.4 -9,-0.1 -9,-0.1 -0.372 70.3 124.1 -76.0 65.9 -18.3 0.4 -5.9 130 130 A L + 0 0 8 -2,-2.5 -9,-0.1 -11,-0.1 -2,-0.1 -0.949 17.3 150.9-131.2 113.1 -14.5 0.6 -5.2 131 131 A G S S- 0 0 32 -2,-0.4 -1,-0.1 -11,-0.1 -11,-0.1 0.811 71.7 -52.8-107.3 -44.8 -12.0 -0.2 -8.0 132 132 A Y S > S+ 0 0 162 -13,-0.0 4,-1.4 0, 0.0 -51,-0.2 0.162 119.6 52.2-159.3 -73.1 -8.8 1.8 -7.4 133 133 A G T 4 S+ 0 0 40 1,-0.2 3,-0.3 2,-0.2 4,-0.1 0.881 122.2 32.1 -54.8 -48.2 -8.9 5.6 -6.9 134 134 A E T >4 S+ 0 0 84 1,-0.2 3,-2.3 2,-0.1 4,-0.5 0.825 108.5 70.6 -76.9 -31.9 -11.5 5.6 -4.1 135 135 A A G >4 S+ 0 0 0 1,-0.3 -54,-0.8 2,-0.2 3,-0.7 0.773 91.2 59.3 -59.6 -28.7 -10.4 2.2 -2.8 136 136 A T G 3< S+ 0 0 50 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.1 0.590 97.9 61.9 -75.1 -10.1 -7.1 3.8 -1.5 137 137 A K G < S+ 0 0 75 -3,-2.3 -43,-0.7 -4,-0.1 2,-0.6 0.612 89.6 77.1 -91.5 -15.2 -9.2 6.1 0.7 138 138 A I E < S- H 0 93B 0 -3,-0.7 -58,-2.5 -4,-0.5 2,-0.4 -0.876 70.3-158.2 -99.1 120.0 -10.8 3.3 2.7 139 139 A W E +FH 79 92B 31 -47,-2.6 -48,-2.4 -2,-0.6 -47,-1.5 -0.833 16.3 170.4-105.3 134.2 -8.5 1.8 5.4 140 140 A V E -FH 78 90B 0 -62,-3.1 -62,-2.3 -2,-0.4 2,-0.4 -0.803 25.0-127.2-133.8 170.8 -8.9 -1.7 6.9 141 141 A R E - H 0 89B 120 -52,-2.1 -52,-2.3 -2,-0.2 2,-0.8 -0.958 28.3-110.9-125.2 145.2 -7.2 -4.3 9.1 142 142 A R E + H 0 88B 120 -2,-0.4 -54,-0.2 -54,-0.2 -56,-0.1 -0.616 48.4 153.5 -77.5 108.5 -6.4 -8.0 8.4 143 143 A V - 0 0 54 -56,-1.4 -55,-0.2 -2,-0.8 -1,-0.2 0.847 31.2-154.6-101.3 -47.1 -8.6 -10.0 10.7 144 144 A S - 0 0 64 -57,-1.8 -56,-0.1 -59,-0.1 -2,-0.1 0.992 6.6-166.7 62.7 79.9 -9.1 -13.4 9.0 145 145 A D - 0 0 93 1,-0.1 -1,-0.1 -57,-0.0 -59,-0.0 0.820 16.0-151.5 -61.0 -34.4 -12.5 -14.8 10.3 146 146 A A + 0 0 84 3,-0.1 -1,-0.1 1,-0.1 4,-0.1 0.551 68.3 108.2 68.9 7.6 -11.7 -18.2 8.8 147 147 A G S S+ 0 0 76 2,-0.1 2,-0.1 0, 0.0 -1,-0.1 0.807 74.0 50.7 -80.7 -32.8 -15.4 -18.8 8.5 148 148 A E S S- 0 0 87 1,-0.2 2,-0.1 0, 0.0 -61,-0.0 -0.225 103.0 -67.6 -92.8-171.6 -15.3 -18.5 4.7 149 149 A E - 0 0 154 1,-0.1 -1,-0.2 -2,-0.1 -3,-0.1 -0.343 45.1-112.4 -83.8 159.0 -13.1 -20.2 2.1 150 150 A S - 0 0 111 -2,-0.1 -1,-0.1 -4,-0.1 -64,-0.0 -0.254 27.9-145.8 -80.4 172.4 -9.3 -19.8 1.5 151 151 A H - 0 0 70 -2,-0.0 2,-0.6 -66,-0.0 -1,-0.0 -0.957 26.1 -93.2-139.7 155.5 -7.7 -18.2 -1.6 152 152 A P - 0 0 121 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.607 51.9-116.2 -70.0 115.2 -4.5 -18.6 -3.7 153 153 A Q - 0 0 104 -2,-0.6 2,-1.2 1,-0.1 -68,-0.0 -0.213 22.0-123.4 -58.5 139.4 -1.9 -16.2 -2.3 154 154 A K + 0 0 85 -70,-0.1 2,-0.4 -3,-0.0 -1,-0.1 -0.676 35.7 173.3 -93.1 90.4 -0.8 -13.4 -4.7 155 155 A L - 0 0 83 -2,-1.2 2,-0.3 2,-0.0 -87,-0.1 -0.849 17.5-150.3 -97.8 134.7 3.0 -13.6 -5.1 156 156 A E - 0 0 53 -2,-0.4 2,-0.4 -89,-0.2 -138,-0.1 -0.819 13.9-176.0-115.5 142.0 4.4 -11.2 -7.8 157 157 A H + 0 0 95 -2,-0.3 -89,-0.1 2,-0.0 2,-0.1 -0.942 22.0 155.6-144.9 117.6 7.6 -11.5 -9.9 158 158 A H + 0 0 97 -2,-0.4 2,-0.3 -94,-0.3 -90,-0.2 -0.593 32.9 170.0-131.4 73.0 9.3 -9.2 -12.5 159 159 A H - 0 0 110 1,-0.1 2,-2.3 -2,-0.1 3,-0.1 -0.620 53.2 -12.3 -96.9 143.9 12.9 -10.5 -12.4 160 160 A H S S+ 0 0 101 -2,-0.3 -1,-0.1 -139,-0.2 2,-0.1 -0.095 113.3 79.4 73.8 -42.1 15.9 -9.7 -14.7 161 161 A H 0 0 141 -2,-2.3 -1,-0.1 -97,-0.1 -3,-0.0 -0.283 360.0 360.0 -88.8 179.1 13.9 -7.9 -17.4 162 162 A H 0 0 218 -2,-0.1 -3,-0.1 -3,-0.1 -99,-0.0 -0.989 360.0 360.0-134.5 360.0 12.5 -4.3 -17.4