==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-NOV-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 22-MAR-05 1Z6K . COMPND 2 MOLECULE: CITRATE LYASE BETA SUBUNIT; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.W.GOULDING,P.M.BOWERS,B.SEGELKE,T.LEKIN,C.Y.KIM,T.C.TERWIL . 223 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9755.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 158 70.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 37 16.6 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 . 0 0.0 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 . 13 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 27 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 71 31.8 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 0 2 1 1 1 0 3 0 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 2 2 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 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 . 0 0 0 0 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 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 X 0 0 104 0, 0.0 58,-0.1 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 143.8 17.9 15.1 28.3 2 2 A N > + 0 0 103 57,-0.3 3,-1.0 1,-0.1 4,-0.4 -0.425 360.0 151.9-149.3 63.4 19.3 13.2 25.3 3 3 A L T 3 S+ 0 0 18 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.651 70.4 71.0 -70.4 -15.7 19.9 15.7 22.5 4 4 A R T 3 S+ 0 0 165 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.0 0.827 90.8 60.0 -68.8 -31.0 22.7 13.4 21.2 5 5 A A S < S+ 0 0 64 -3,-1.0 -1,-0.2 2,-0.0 -2,-0.2 0.760 93.1 86.0 -67.6 -25.3 20.0 11.0 20.2 6 6 A A S S- 0 0 15 -3,-0.5 24,-0.1 -4,-0.4 23,-0.1 -0.281 91.7 -91.5 -73.7 162.5 18.6 13.7 17.9 7 7 A G - 0 0 21 2,-0.1 -1,-0.1 1,-0.1 211,-0.0 0.000 35.9-103.2 -65.7 177.8 19.9 14.3 14.4 8 8 A P S S+ 0 0 25 0, 0.0 198,-1.9 0, 0.0 2,-1.0 0.578 92.6 98.7 -80.1 -10.6 22.8 16.7 13.4 9 9 A G E +a 206 0A 0 196,-0.2 20,-2.9 198,-0.1 21,-1.6 -0.692 46.9 170.9 -88.4 102.8 20.4 19.3 12.1 10 10 A W E -ab 207 30A 0 196,-1.1 198,-2.5 -2,-1.0 2,-0.4 -0.860 12.6-161.6-108.4 143.3 19.7 22.1 14.5 11 11 A L E -ab 208 31A 6 19,-2.2 21,-3.0 -2,-0.4 198,-0.2 -0.986 13.5-135.8-134.7 130.4 17.8 25.2 13.5 12 12 A F E + b 0 32A 22 196,-2.4 21,-0.2 -2,-0.4 19,-0.0 -0.484 24.4 178.4 -76.0 148.8 17.5 28.7 15.0 13 13 A C E - b 0 33A 10 19,-2.0 21,-1.8 -2,-0.1 25,-0.1 -0.800 32.3-115.0-157.9 110.1 14.1 30.3 15.2 14 14 A P E > - b 0 34A 48 0, 0.0 3,-1.6 0, 0.0 6,-0.2 -0.132 19.0-136.4 -46.1 130.6 13.2 33.7 16.6 15 15 A A T 3 S+ 0 0 0 19,-2.8 35,-0.1 1,-0.3 20,-0.1 0.580 100.5 66.3 -69.4 -10.0 11.0 33.4 19.7 16 16 A D T 3 S+ 0 0 41 18,-0.2 -1,-0.3 1,-0.2 3,-0.1 0.418 90.4 67.2 -91.2 2.4 8.9 36.3 18.5 17 17 A R X> + 0 0 20 -3,-1.6 3,-1.8 1,-0.1 4,-0.7 -0.504 54.0 160.3-120.6 63.3 7.6 34.2 15.5 18 18 A P H 3> + 0 0 39 0, 0.0 4,-0.6 0, 0.0 -1,-0.1 0.639 67.9 72.3 -57.8 -16.7 5.5 31.5 17.1 19 19 A E H 34 S+ 0 0 152 1,-0.2 4,-0.4 2,-0.1 3,-0.2 0.841 99.9 44.6 -68.9 -32.0 3.8 30.9 13.8 20 20 A R H <> S+ 0 0 38 -3,-1.8 4,-3.0 1,-0.2 3,-0.3 0.673 88.4 90.2 -85.7 -18.9 7.0 29.3 12.4 21 21 A F H X S+ 0 0 2 -4,-0.7 4,-3.0 1,-0.2 5,-0.3 0.901 87.9 48.3 -40.7 -59.0 7.6 27.1 15.5 22 22 A A H X S+ 0 0 71 -4,-0.6 4,-1.6 1,-0.2 -1,-0.2 0.879 113.9 45.4 -52.5 -46.7 5.6 24.2 14.2 23 23 A K H > S+ 0 0 66 -4,-0.4 4,-1.7 -3,-0.3 -1,-0.2 0.936 114.0 50.0 -64.8 -46.2 7.3 24.3 10.8 24 24 A A H X S+ 0 0 7 -4,-3.0 4,-2.7 1,-0.2 3,-0.5 0.942 109.7 48.6 -57.1 -53.8 10.7 24.6 12.3 25 25 A A H < S+ 0 0 40 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.853 113.9 48.5 -57.1 -35.8 10.3 21.7 14.8 26 26 A A H < S+ 0 0 86 -4,-1.6 -1,-0.3 -5,-0.3 -2,-0.2 0.772 115.1 44.6 -76.2 -26.8 9.1 19.6 11.9 27 27 A A H < S+ 0 0 35 -4,-1.7 -2,-0.2 -3,-0.5 2,-0.2 0.791 111.6 53.6 -87.4 -31.2 11.9 20.5 9.6 28 28 A A S < S- 0 0 8 -4,-2.7 -18,-0.2 -5,-0.2 3,-0.2 -0.566 70.9-132.7-106.0 168.1 14.8 20.2 12.1 29 29 A D S S+ 0 0 36 -20,-2.9 2,-0.4 1,-0.4 -19,-0.2 0.865 100.5 9.9 -80.6 -41.1 16.2 17.6 14.5 30 30 A V E S-b 10 0A 0 -21,-1.6 -19,-2.2 -24,-0.1 2,-0.5 -0.998 74.5-143.4-140.5 139.7 16.4 20.2 17.3 31 31 A V E -bc 11 61A 1 29,-2.7 31,-2.2 -2,-0.4 2,-0.9 -0.911 2.9-154.1-110.3 127.6 15.1 23.7 17.4 32 32 A I E -bc 12 62A 0 -21,-3.0 -19,-2.0 -2,-0.5 2,-0.5 -0.854 12.5-152.1 -99.7 101.6 16.9 26.5 19.0 33 33 A L E -bc 13 63A 0 29,-2.5 31,-3.2 -2,-0.9 2,-0.4 -0.650 20.1-140.9 -74.7 121.5 14.3 29.1 20.1 34 34 A D E +bc 14 64A 5 -21,-1.8 -19,-2.8 -2,-0.5 -18,-0.2 -0.753 39.8 161.8 -97.3 129.8 16.2 32.4 20.1 35 35 A L + 0 0 3 29,-1.8 -1,-0.1 -2,-0.4 30,-0.1 0.196 69.1 69.4-118.7 3.1 15.8 35.2 22.6 36 36 A E S > S- 0 0 6 28,-0.2 3,-2.7 29,-0.1 30,-0.1 0.130 115.9 -24.2 -99.7-142.3 19.0 36.8 21.6 37 37 A D T 3 S+ 0 0 107 1,-0.3 4,-0.1 -23,-0.0 3,-0.0 0.507 123.7 75.4 -51.3 -3.5 20.1 38.6 18.4 38 38 A G T 3 S+ 0 0 30 1,-0.1 2,-0.4 -25,-0.1 -1,-0.3 0.490 95.3 55.1 -87.7 -1.4 17.4 36.7 16.6 39 39 A V S < S- 0 0 7 -3,-2.7 5,-0.1 -25,-0.1 -1,-0.1 -0.992 92.9-107.5-137.0 129.1 14.8 39.0 18.1 40 40 A A >> - 0 0 61 -2,-0.4 3,-2.3 1,-0.2 4,-0.8 -0.169 32.8-114.9 -52.3 140.2 14.6 42.8 18.1 41 41 A E T 34 S+ 0 0 90 1,-0.3 -1,-0.2 2,-0.2 -4,-0.0 0.621 119.7 46.7 -53.0 -14.3 15.4 44.5 21.4 42 42 A A T 34 S+ 0 0 87 2,-0.1 -1,-0.3 1,-0.1 4,-0.2 0.552 107.8 54.7-104.0 -14.3 11.7 45.6 21.5 43 43 A Q T <> S+ 0 0 88 -3,-2.3 4,-2.8 1,-0.1 -2,-0.2 0.411 81.1 93.8 -98.2 -0.7 10.2 42.3 20.5 44 44 A K H X S+ 0 0 17 -4,-0.8 4,-2.6 1,-0.2 5,-0.2 0.955 83.0 49.6 -58.4 -53.8 11.9 40.4 23.4 45 45 A P H > S+ 0 0 72 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.856 113.4 49.6 -56.0 -30.8 9.0 40.6 25.8 46 46 A A H > S+ 0 0 37 2,-0.2 4,-2.5 -4,-0.2 3,-0.3 0.942 108.9 50.6 -70.5 -47.0 6.8 39.4 23.0 47 47 A A H X S+ 0 0 0 -4,-2.8 4,-1.5 1,-0.2 -1,-0.2 0.842 108.0 55.1 -59.0 -33.5 9.2 36.5 22.3 48 48 A R H X S+ 0 0 25 -4,-2.6 4,-0.6 2,-0.2 -1,-0.2 0.878 108.1 47.2 -68.9 -37.8 9.1 35.6 26.0 49 49 A N H >X S+ 0 0 98 -4,-1.5 4,-2.1 -3,-0.3 3,-1.1 0.921 111.4 50.7 -68.3 -43.2 5.3 35.4 26.0 50 50 A A H 3X S+ 0 0 9 -4,-2.5 4,-1.5 1,-0.3 -1,-0.2 0.809 102.5 61.4 -63.7 -29.9 5.3 33.3 22.8 51 51 A L H 3< S+ 0 0 1 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.764 111.3 41.4 -67.3 -23.4 7.8 31.0 24.5 52 52 A R H << S+ 0 0 103 -3,-1.1 -2,-0.2 -4,-0.6 -1,-0.1 0.935 120.4 34.2 -88.1 -59.0 5.2 30.3 27.2 53 53 A D H < S+ 0 0 114 -4,-2.1 -3,-0.2 1,-0.2 -2,-0.2 0.621 114.2 60.4 -77.3 -13.1 1.9 29.9 25.4 54 54 A T S < S- 0 0 37 -4,-1.5 -1,-0.2 -5,-0.3 2,-0.0 -0.701 79.7-169.4-117.1 79.9 3.4 28.3 22.3 55 55 A P - 0 0 97 0, 0.0 2,-0.3 0, 0.0 -3,-0.1 -0.261 6.9-169.3 -69.7 151.7 5.0 25.1 23.6 56 56 A L - 0 0 28 -5,-0.2 28,-0.2 5,-0.0 5,-0.1 -0.913 44.5 -70.9-136.2 160.1 7.4 22.8 21.7 57 57 A D > - 0 0 87 -2,-0.3 3,-1.1 1,-0.2 4,-0.1 -0.349 37.4-153.6 -57.2 113.8 8.8 19.3 22.5 58 58 A P T 3 S+ 0 0 37 0, 0.0 3,-0.3 0, 0.0 28,-0.3 0.635 91.5 67.4 -64.5 -11.1 11.3 19.9 25.3 59 59 A E T 3 S+ 0 0 96 1,-0.2 -57,-0.3 -58,-0.1 -53,-0.1 0.840 114.3 24.5 -76.6 -35.0 13.1 16.8 24.1 60 60 A R S < S+ 0 0 87 -3,-1.1 -29,-2.7 -59,-0.1 2,-0.4 -0.045 109.6 86.9-120.8 31.5 14.2 18.5 20.8 61 61 A T E -c 31 0A 3 -3,-0.3 26,-0.4 -31,-0.2 2,-0.3 -0.982 44.8-179.7-139.3 128.1 14.1 22.1 21.8 62 62 A V E -c 32 0A 0 -31,-2.2 -29,-2.5 -2,-0.4 2,-0.5 -0.908 21.2-136.9-119.3 150.4 16.8 24.4 23.4 63 63 A V E -cd 33 88A 0 24,-2.1 26,-2.4 -2,-0.3 2,-0.8 -0.928 7.7-145.0-110.9 122.5 16.3 28.1 24.3 64 64 A R E -cd 34 89A 24 -31,-3.2 -29,-1.8 -2,-0.5 -28,-0.2 -0.780 26.1-170.9 -86.5 116.7 19.0 30.5 23.5 65 65 A I - 0 0 1 24,-1.8 8,-0.1 -2,-0.8 2,-0.1 -0.241 26.1 -84.0 -94.2-174.7 19.0 33.1 26.3 66 66 A N - 0 0 13 6,-0.2 -1,-0.2 1,-0.2 3,-0.1 -0.428 58.1 -68.9 -90.8 168.7 20.8 36.4 26.6 67 67 A A > - 0 0 23 1,-0.1 3,-1.6 -2,-0.1 6,-0.4 -0.091 57.0 -90.5 -58.2 149.3 24.4 37.0 27.9 68 68 A G T 3 S+ 0 0 14 23,-0.5 -1,-0.1 1,-0.2 3,-0.1 -0.233 109.8 25.1 -58.6 145.8 25.5 36.6 31.4 69 69 A G T 3 S+ 0 0 81 1,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.442 96.0 117.8 80.6 -0.6 25.2 39.7 33.6 70 70 A T S <> S- 0 0 61 -3,-1.6 4,-1.1 1,-0.1 -1,-0.3 -0.556 70.2-127.1 -99.3 166.7 22.4 41.3 31.5 71 71 A A H > S+ 0 0 69 -2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.852 108.2 59.1 -75.5 -36.2 18.9 42.3 32.4 72 72 A D H > S+ 0 0 56 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.854 102.1 51.2 -63.1 -37.7 17.5 40.4 29.4 73 73 A Q H > S+ 0 0 12 -6,-0.4 4,-2.3 2,-0.2 5,-0.2 0.933 108.7 53.6 -65.2 -41.3 19.0 37.1 30.5 74 74 A A H X S+ 0 0 35 -4,-1.1 4,-1.6 1,-0.3 -2,-0.2 0.911 110.6 45.3 -56.5 -45.2 17.3 37.7 33.9 75 75 A R H X S+ 0 0 112 -4,-2.0 4,-1.6 1,-0.2 -1,-0.3 0.779 110.0 57.8 -69.6 -26.7 14.0 38.2 32.2 76 76 A D H X S+ 0 0 1 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.898 105.0 47.8 -70.6 -43.1 14.6 35.1 30.1 77 77 A L H X S+ 0 0 33 -4,-2.3 4,-1.3 2,-0.2 -2,-0.2 0.900 110.5 53.0 -66.0 -38.8 15.0 32.8 33.1 78 78 A E H < S+ 0 0 107 -4,-1.6 4,-0.5 1,-0.2 3,-0.2 0.897 113.5 42.6 -62.9 -40.5 11.9 34.2 34.6 79 79 A A H >< S+ 0 0 7 -4,-1.6 3,-0.7 1,-0.2 -1,-0.2 0.794 109.4 58.9 -75.7 -28.2 10.0 33.5 31.4 80 80 A L H >< S+ 0 0 7 -4,-2.0 3,-1.4 1,-0.2 5,-0.3 0.746 90.5 71.8 -71.8 -23.7 11.7 30.1 31.1 81 81 A A T 3< S+ 0 0 79 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.2 0.833 91.6 58.2 -61.0 -33.0 10.3 29.1 34.5 82 82 A G T < S+ 0 0 40 -3,-0.7 2,-0.3 -4,-0.5 -1,-0.3 0.039 101.6 69.5 -88.0 28.6 6.8 28.8 32.9 83 83 A T S < S- 0 0 35 -3,-1.4 -31,-0.1 2,-0.2 -30,-0.0 -0.873 83.6-118.9-136.8 171.3 7.9 26.3 30.3 84 84 A A S S+ 0 0 70 -2,-0.3 2,-0.3 -28,-0.2 -3,-0.1 0.161 70.1 124.9 -96.8 17.9 9.0 22.7 30.2 85 85 A Y + 0 0 17 -5,-0.3 -2,-0.2 1,-0.1 -23,-0.1 -0.594 29.6 172.7 -83.6 139.5 12.4 23.5 28.8 86 86 A T + 0 0 50 -28,-0.3 20,-2.2 -25,-0.3 2,-0.5 0.606 57.5 71.2-116.0 -23.0 15.6 22.3 30.5 87 87 A T E - e 0 106A 3 -26,-0.4 -24,-2.1 -29,-0.2 2,-0.3 -0.871 56.4-176.1-108.1 127.8 18.4 23.2 28.2 88 88 A V E -de 63 107A 0 18,-3.0 20,-2.9 -2,-0.5 2,-0.5 -0.861 20.3-138.7-119.0 151.9 19.6 26.7 27.5 89 89 A X E -de 64 108A 0 -26,-2.4 -24,-1.8 -2,-0.3 20,-0.2 -0.953 18.3-153.2-109.1 124.3 22.2 28.1 25.1 90 90 A L E > - e 0 109A 0 18,-2.4 20,-2.7 -2,-0.5 3,-0.6 -0.876 7.4-150.2-103.1 114.9 24.4 30.8 26.6 91 91 A P T 3 S+ 0 0 0 0, 0.0 -23,-0.5 0, 0.0 3,-0.2 -0.384 79.0 19.1 -77.7 161.7 25.9 33.3 24.1 92 92 A K T 3 S- 0 0 46 18,-0.2 2,-0.5 1,-0.2 19,-0.2 0.856 82.6-172.7 45.1 42.7 29.2 35.0 24.8 93 93 A A < + 0 0 0 17,-2.0 19,-0.3 -3,-0.6 20,-0.2 -0.543 16.1 163.3 -68.7 119.0 30.0 32.3 27.3 94 94 A E + 0 0 65 -2,-0.5 2,-0.3 1,-0.2 -1,-0.2 0.425 51.3 16.9-120.9 0.6 33.2 33.5 28.9 95 95 A S > - 0 0 39 1,-0.1 4,-1.0 27,-0.1 3,-0.4 -0.992 66.6-111.5-167.9 161.2 33.6 31.4 32.1 96 96 A A H >> S+ 0 0 28 -2,-0.3 4,-3.2 1,-0.2 3,-0.8 0.910 115.9 59.6 -60.6 -43.1 32.6 28.4 34.2 97 97 A A H 3> S+ 0 0 61 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.807 99.8 54.1 -57.5 -33.7 30.9 30.7 36.6 98 98 A Q H 34 S+ 0 0 36 -3,-0.4 -1,-0.3 2,-0.2 -2,-0.2 0.817 114.6 43.0 -71.1 -27.7 28.5 32.0 33.9 99 99 A V H X< S+ 0 0 0 -4,-1.0 3,-1.9 -3,-0.8 -2,-0.2 0.905 110.8 54.1 -79.1 -47.8 27.6 28.4 33.2 100 100 A I H >< S+ 0 0 92 -4,-3.2 3,-2.4 1,-0.3 -2,-0.2 0.876 99.4 61.6 -55.6 -41.3 27.3 27.4 36.9 101 101 A E T 3< S+ 0 0 109 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.1 0.520 96.9 61.7 -68.0 -1.8 24.9 30.2 37.7 102 102 A L T X S+ 0 0 1 -3,-1.9 3,-2.0 3,-0.1 -1,-0.3 0.430 89.0 152.8-100.2 -2.8 22.5 28.7 35.2 103 103 A A T < + 0 0 47 -3,-2.4 3,-0.1 1,-0.3 -3,-0.0 -0.340 46.9 38.7 -59.7 152.3 22.3 25.5 37.2 104 104 A P T 3 S+ 0 0 128 0, 0.0 -1,-0.3 0, 0.0 2,-0.1 -0.899 105.2 75.8 -90.8 21.7 20.2 23.4 37.5 105 105 A R S < S- 0 0 61 -3,-2.0 2,-0.3 1,-0.1 -18,-0.2 -0.499 88.7-101.5 -88.1 161.8 19.3 23.6 33.9 106 106 A D E -e 87 0A 48 -20,-2.2 -18,-3.0 -2,-0.1 2,-0.4 -0.637 40.1-151.1 -80.2 140.0 21.5 22.0 31.2 107 107 A V E -ef 88 129A 0 21,-2.6 23,-2.5 -2,-0.3 24,-1.2 -0.936 19.9-163.2-124.3 133.0 23.7 24.5 29.3 108 108 A I E -ef 89 131A 0 -20,-2.9 -18,-2.4 -2,-0.4 2,-0.4 -0.946 26.9-144.2-104.3 115.2 25.2 24.6 25.8 109 109 A A E -ef 90 132A 0 22,-2.5 24,-3.4 -2,-0.7 2,-0.8 -0.699 6.7-156.1 -84.7 129.4 28.0 27.2 26.0 110 110 A L E - 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0 0 109 -8,-3.4 4,-1.9 1,-0.1 5,-0.2 -0.278 37.1-100.1 -70.5 164.4 40.4 33.3 8.8 157 157 A D H > S+ 0 0 123 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.840 118.7 54.7 -55.3 -42.0 43.1 31.6 11.0 158 158 A V H > S+ 0 0 62 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.937 110.5 47.7 -62.2 -42.2 41.9 32.9 14.4 159 159 A A H > S+ 0 0 0 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.878 111.8 49.4 -65.0 -39.0 38.4 31.5 13.7 160 160 A R H X S+ 0 0 122 -4,-1.9 4,-2.1 2,-0.2 -1,-0.2 0.875 108.8 53.8 -66.5 -37.7 39.8 28.1 12.5 161 161 A H H X S+ 0 0 131 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.932 111.5 45.1 -61.1 -47.1 42.0 28.0 15.7 162 162 A V H X S+ 0 0 5 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.887 107.6 57.1 -66.6 -42.1 38.9 28.5 17.9 163 163 A R H X S+ 0 0 34 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.971 111.8 42.6 -53.6 -55.1 36.8 26.0 16.0 164 164 A S H X S+ 0 0 65 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.876 111.8 58.4 -59.3 -36.1 39.4 23.4 16.7 165 165 A T H X S+ 0 0 37 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.935 108.2 41.7 -61.6 -49.1 39.6 24.7 20.3 166 166 A I H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.778 111.0 58.3 -72.6 -22.0 35.9 24.2 21.2 167 167 A L H X S+ 0 0 20 -4,-1.6 4,-2.1 -5,-0.3 -1,-0.2 0.922 111.7 40.5 -69.0 -46.3 35.9 20.8 19.5 168 168 A L H X S+ 0 0 119 -4,-2.0 4,-2.9 2,-0.2 -2,-0.2 0.902 115.9 51.3 -69.0 -41.3 38.7 19.5 21.7 169 169 A A H X S+ 0 0 8 -4,-2.2 4,-0.7 -5,-0.2 -2,-0.2 0.945 113.6 43.4 -60.2 -50.8 37.2 21.2 24.8 170 170 A A H ><>S+ 0 0 0 -4,-2.4 5,-3.8 1,-0.2 3,-0.5 0.895 118.0 45.5 -61.8 -44.1 33.8 19.7 24.3 171 171 A S H ><5S+ 0 0 82 -4,-2.1 3,-2.4 1,-0.2 -2,-0.2 0.921 103.6 61.2 -68.7 -45.9 35.1 16.3 23.4 172 172 A A H 3<5S+ 0 0 76 -4,-2.9 -1,-0.2 1,-0.3 -2,-0.2 0.728 114.2 38.0 -54.8 -21.7 37.7 16.1 26.3 173 173 A F T <<5S- 0 0 88 -4,-0.7 -1,-0.3 -3,-0.5 -2,-0.2 0.126 117.5-106.0-118.8 21.8 34.7 16.4 28.7 174 174 A G T < 5S+ 0 0 70 -3,-2.4 -3,-0.2 1,-0.2 2,-0.2 0.756 71.2 146.4 62.4 26.6 32.2 14.3 26.8 175 175 A R < - 0 0 59 -5,-3.8 -44,-0.3 -6,-0.2 -1,-0.2 -0.526 56.4 -99.5 -91.9 161.5 30.2 17.3 25.7 176 176 A L E -g 131 0A 16 -46,-2.0 -44,-2.9 -2,-0.2 2,-0.5 -0.534 35.5-141.9 -74.9 142.9 28.2 17.7 22.5 177 177 A A E -g 132 0A 2 25,-0.2 27,-2.4 -46,-0.2 28,-1.8 -0.952 14.9-167.6-113.4 121.7 30.2 19.7 19.9 178 178 A L E -gh 133 205A 0 -46,-2.9 -44,-0.9 -2,-0.5 28,-0.2 -0.928 13.0-139.9-111.1 124.0 28.2 22.1 17.6 179 179 A D E - h 0 206A 4 26,-3.5 28,-1.6 -2,-0.5 16,-0.0 -0.405 35.5 -83.2 -78.7 155.9 29.8 23.7 14.5 180 180 A A - 0 0 5 26,-0.1 -45,-0.1 1,-0.1 -1,-0.1 -0.204 46.9 -97.2 -64.3 145.2 29.3 27.3 13.5 181 181 A V - 0 0 12 -47,-0.3 2,-1.2 1,-0.1 -45,-0.2 -0.309 29.3-127.3 -59.1 134.1 26.3 28.6 11.5 182 182 A H - 0 0 5 25,-0.6 27,-0.3 1,-0.2 -1,-0.1 -0.761 25.1-167.5 -88.5 98.0 26.9 29.0 7.8 183 183 A L S S+ 0 0 90 -2,-1.2 2,-1.7 1,-0.2 -1,-0.2 0.768 70.1 75.7 -57.0 -36.6 25.7 32.6 7.4 184 184 A D > - 0 0 98 1,-0.2 3,-1.9 3,-0.1 7,-0.2 -0.602 66.0-175.2 -82.6 83.4 25.5 32.6 3.6 185 185 A I T 3 S+ 0 0 48 -2,-1.7 -1,-0.2 1,-0.3 6,-0.1 0.796 77.1 51.8 -48.4 -43.4 22.3 30.6 3.3 186 186 A L T 3 S+ 0 0 160 1,-0.2 2,-1.5 -3,-0.1 -1,-0.3 0.592 88.4 89.1 -75.5 -8.8 22.2 30.3 -0.5 187 187 A D <> + 0 0 55 -3,-1.9 4,-1.6 1,-0.2 -1,-0.2 -0.640 45.7 156.6 -89.8 79.6 25.8 29.0 -0.5 188 188 A V H > + 0 0 80 -2,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.738 68.3 61.5 -76.3 -25.2 24.9 25.3 -0.2 189 189 A E H > S+ 0 0 130 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.961 107.7 44.4 -63.8 -50.7 28.3 24.3 -1.7 190 190 A G H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.907 113.6 49.4 -59.4 -46.0 30.1 26.0 1.1 191 191 A L H X S+ 0 0 6 -4,-1.6 4,-2.9 1,-0.2 5,-0.3 0.894 108.9 53.6 -61.1 -41.4 27.7 24.6 3.8 192 192 A Q H X S+ 0 0 61 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.919 109.6 47.9 -59.8 -45.1 28.2 21.1 2.3 193 193 A E H X S+ 0 0 119 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.898 115.0 44.1 -63.6 -44.1 31.9 21.3 2.6 194 194 A E H X S+ 0 0 30 -4,-2.2 4,-3.1 2,-0.2 -2,-0.2 0.907 115.4 48.1 -67.6 -44.4 31.9 22.6 6.2 195 195 A A H X S+ 0 0 0 -4,-2.9 4,-2.3 2,-0.2 -2,-0.2 0.911 111.6 49.8 -63.3 -43.4 29.3 20.1 7.3 196 196 A R H X S+ 0 0 114 -4,-2.6 4,-2.6 -5,-0.3 -2,-0.2 0.952 114.1 45.4 -59.4 -50.5 31.2 17.2 5.6 197 197 A D H X S+ 0 0 71 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.925 111.8 52.0 -57.9 -46.6 34.4 18.3 7.3 198 198 A A H X>S+ 0 0 0 -4,-3.1 5,-1.7 1,-0.2 4,-1.1 0.859 110.4 49.2 -59.4 -36.4 32.6 18.7 10.6 199 199 A A H ><5S+ 0 0 34 -4,-2.3 3,-0.5 1,-0.2 -1,-0.2 0.939 112.5 47.5 -67.1 -47.2 31.2 15.2 10.3 200 200 A A H 3<5S+ 0 0 88 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.789 112.9 49.2 -63.0 -33.3 34.6 13.9 9.5 201 201 A V H 3<5S- 0 0 69 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.609 121.4 -94.8 -86.3 -16.7 36.2 15.7 12.5 202 202 A G T <<5S+ 0 0 37 -4,-1.1 -25,-0.2 -3,-0.5 -3,-0.2 0.318 70.3 145.0 121.5 -11.8 33.8 14.8 15.3 203 203 A F < - 0 0 6 -5,-1.7 -1,-0.4 -6,-0.2 -25,-0.2 -0.349 34.3-159.2 -56.6 143.3 31.4 17.6 15.5 204 204 A D + 0 0 39 -27,-2.4 2,-0.3 1,-0.2 -26,-0.2 0.645 69.7 26.6 -99.4 -19.3 28.0 16.1 16.4 205 205 A V E - h 0 178A 3 -28,-1.8 -26,-3.5 -7,-0.1 2,-0.4 -0.978 51.7-160.8-146.5 153.8 26.0 19.1 15.1 206 206 A T E -ah 9 179A 4 -198,-1.9 -196,-1.1 -2,-0.3 2,-0.2 -0.976 29.1-138.0-133.5 114.2 26.0 21.9 12.6 207 207 A V E -a 10 0A 2 -28,-1.6 -25,-0.6 -2,-0.4 2,-0.3 -0.499 17.5-159.8 -77.2 145.4 23.6 24.7 13.4 208 208 A C E -a 11 0A 1 -198,-2.5 -196,-2.4 -2,-0.2 -27,-0.1 -0.876 20.4-160.6-122.4 156.0 21.5 26.2 10.7 209 209 A I S S+ 0 0 59 -2,-0.3 -198,-0.1 -27,-0.3 -1,-0.1 0.455 82.3 49.9-111.5 -8.5 19.7 29.5 10.5 210 210 A H S > S- 0 0 71 1,-0.1 3,-2.4 -25,-0.1 4,-0.5 -0.998 77.9-131.3-135.4 135.3 17.4 28.5 7.6 211 211 A P G > S+ 0 0 64 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.733 105.4 67.0 -54.0 -26.4 15.3 25.4 7.2 212 212 A S G 3 S+ 0 0 56 1,-0.2 4,-0.5 2,-0.1 0, 0.0 0.700 93.3 62.7 -70.2 -16.7 16.7 24.8 3.7 213 213 A Q G <> S+ 0 0 2 -3,-2.4 4,-1.9 1,-0.2 3,-0.3 0.778 85.2 75.1 -78.7 -27.6 20.1 24.1 5.3 214 214 A I H <> S+ 0 0 1 -3,-0.7 4,-3.1 -4,-0.5 5,-0.3 0.905 90.1 51.5 -54.0 -53.4 18.9 21.1 7.3 215 215 A P H > S+ 0 0 79 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.863 110.7 49.3 -57.1 -35.5 18.8 18.4 4.5 216 216 A V H > S+ 0 0 21 -4,-0.5 4,-2.1 -3,-0.3 -2,-0.2 0.911 113.4 47.5 -69.2 -39.8 22.3 19.3 3.3 217 217 A V H X S+ 0 0 0 -4,-1.9 4,-1.4 1,-0.2 -1,-0.2 0.932 111.2 50.2 -65.0 -46.6 23.6 19.0 6.9 218 218 A R H < S+ 0 0 93 -4,-3.1 -1,-0.2 1,-0.2 -2,-0.2 0.827 112.4 48.3 -61.5 -32.2 21.8 15.7 7.5 219 219 A K H >< S+ 0 0 125 -4,-1.6 3,-1.4 -5,-0.3 -1,-0.2 0.877 105.1 56.8 -76.3 -38.3 23.3 14.3 4.3 220 220 A A H 3< S+ 0 0 15 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.817 111.8 44.0 -62.1 -30.7 26.8 15.4 5.1 221 221 A Y T 3< S+ 0 0 44 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.388 87.9 114.1 -93.2 2.2 26.6 13.4 8.3 222 222 A R < 0 0 69 -3,-1.4 -2,-0.1 -5,-0.1 -1,-0.1 0.877 360.0 360.0 -35.7 -91.3 24.9 10.5 6.4 223 223 A P 0 0 149 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 0.830 360.0 360.0 -28.7 360.0 27.4 7.5 6.6