==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 13-NOV-11 3UMF . COMPND 2 MOLECULE: ADENYLATE KINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SCHISTOSOMA MANSONI; . AUTHOR I.MARQUES,R.DEMARCO,H.M.PEREIRA . 188 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10689.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 144 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 11.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.1 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 . 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 . 15 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 14 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 87 46.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 0 0 2 1 1 0 2 1 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 2 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 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 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 4 A Q 0 0 122 0, 0.0 3,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.7 10.5 -17.9 -10.3 2 5 A K > + 0 0 70 1,-0.2 2,-0.7 2,-0.1 3,-0.7 0.619 360.0 75.3 -77.5 -14.0 9.4 -18.5 -6.7 3 6 A L T 3 + 0 0 13 1,-0.2 -1,-0.2 2,-0.1 76,-0.1 -0.361 62.9 99.9 -93.8 50.3 11.5 -15.4 -6.0 4 7 A A T 3 S+ 0 0 90 -2,-0.7 -1,-0.2 -3,-0.3 -2,-0.1 0.684 82.9 47.1-102.1 -30.2 8.9 -13.0 -7.4 5 8 A K S < S+ 0 0 68 -3,-0.7 -2,-0.1 2,-0.0 81,-0.1 0.624 88.7 120.5 -82.3 -14.8 7.5 -12.1 -4.0 6 9 A A - 0 0 15 -4,-0.1 2,-0.5 1,-0.1 81,-0.2 -0.246 46.0-163.3 -62.8 131.1 11.1 -11.5 -2.6 7 10 A K E -a 87 0A 65 79,-2.9 81,-2.3 103,-0.0 2,-0.5 -0.965 12.9-161.1-113.4 113.9 12.0 -8.1 -1.3 8 11 A V E -a 88 0A 0 -2,-0.5 103,-3.1 101,-0.5 104,-1.2 -0.841 9.1-167.7-106.8 125.7 15.8 -7.8 -1.0 9 12 A I E -ab 89 112A 0 79,-3.3 81,-2.4 -2,-0.5 2,-0.3 -0.920 10.5-152.6-112.9 108.1 17.6 -5.2 1.2 10 13 A F E -ab 90 113A 0 102,-2.0 104,-3.1 -2,-0.6 2,-0.5 -0.603 12.4-156.3 -73.3 136.1 21.3 -4.8 0.6 11 14 A V E -aC 91 93A 0 79,-2.1 81,-1.6 82,-0.7 82,-0.8 -0.969 12.1-177.9-122.0 122.7 23.1 -3.6 3.7 12 15 A L E + b 0 115A 2 102,-3.0 104,-2.6 -2,-0.5 2,-0.2 -0.916 14.5 142.4-119.0 144.4 26.4 -1.7 3.6 13 16 A G - 0 0 7 -2,-0.4 104,-0.1 102,-0.2 3,-0.1 -0.709 24.1-157.0 180.0 126.6 28.6 -0.4 6.4 14 17 A G > - 0 0 17 102,-0.5 3,-1.9 1,-0.2 4,-0.4 -0.028 55.8 -35.6 -91.9-162.4 32.3 -0.1 7.0 15 18 A P T 3 S+ 0 0 27 0, 0.0 -1,-0.2 0, 0.0 108,-0.1 -0.357 131.3 15.9 -58.9 131.4 34.3 0.2 10.3 16 19 A G T 3 S+ 0 0 13 -3,-0.1 103,-0.1 107,-0.1 -2,-0.0 0.345 93.4 109.9 87.3 -5.8 32.5 2.2 12.9 17 20 A S < - 0 0 5 -3,-1.9 -3,-0.0 101,-0.1 100,-0.0 0.821 69.5-144.0 -71.6 -33.1 29.1 2.0 11.1 18 21 A G > + 0 0 40 -4,-0.4 4,-1.5 -5,-0.1 3,-0.3 0.766 48.0 146.6 71.7 27.5 27.5 -0.3 13.7 19 22 A K H > + 0 0 44 -5,-0.3 4,-2.5 1,-0.2 5,-0.2 0.800 61.6 63.7 -66.6 -29.6 25.6 -2.1 10.9 20 23 A G H > S+ 0 0 32 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.929 104.3 45.1 -59.9 -48.4 25.8 -5.4 12.8 21 24 A T H > S+ 0 0 61 -3,-0.3 4,-2.0 1,-0.2 -1,-0.2 0.920 112.8 51.3 -61.9 -45.0 23.7 -4.1 15.7 22 25 A Q H X S+ 0 0 2 -4,-1.5 4,-2.2 1,-0.2 -2,-0.2 0.892 108.0 51.6 -62.2 -41.5 21.2 -2.5 13.3 23 26 A C H X S+ 0 0 0 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.881 109.0 51.2 -62.3 -39.8 20.7 -5.7 11.3 24 27 A E H X S+ 0 0 133 -4,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.911 111.4 47.3 -62.5 -43.3 20.1 -7.7 14.5 25 28 A K H X S+ 0 0 46 -4,-2.0 4,-2.4 2,-0.2 5,-0.2 0.857 110.5 52.1 -69.7 -35.5 17.4 -5.2 15.6 26 29 A L H X S+ 0 0 0 -4,-2.2 4,-3.2 2,-0.2 6,-0.5 0.921 110.3 47.8 -64.7 -45.5 15.7 -5.2 12.2 27 30 A V H X S+ 0 0 40 -4,-2.2 4,-1.7 1,-0.2 -2,-0.2 0.877 112.7 50.5 -62.6 -37.9 15.5 -9.0 12.1 28 31 A Q H < S+ 0 0 154 -4,-1.9 -2,-0.2 -5,-0.2 -1,-0.2 0.925 118.7 35.9 -67.0 -44.8 14.1 -8.9 15.7 29 32 A K H < S+ 0 0 114 -4,-2.4 -2,-0.2 1,-0.1 -3,-0.2 0.920 131.9 26.3 -74.9 -45.3 11.4 -6.3 14.9 30 33 A F H < S- 0 0 30 -4,-3.2 -3,-0.2 -5,-0.2 -2,-0.2 0.526 94.2-126.5-102.1 -8.1 10.5 -7.3 11.3 31 34 A H < + 0 0 135 -4,-1.7 -4,-0.2 -5,-0.4 -3,-0.1 0.792 46.6 174.3 65.2 29.7 11.3 -11.0 11.3 32 35 A F - 0 0 7 -6,-0.5 2,-0.3 1,-0.1 56,-0.2 -0.306 37.9-110.4 -61.2 146.4 13.5 -10.5 8.2 33 36 A N E -d 88 0A 23 54,-1.8 56,-3.0 52,-0.1 2,-0.5 -0.638 34.3-146.2 -70.2 140.1 15.5 -13.4 6.8 34 37 A H E +d 89 0A 76 -2,-0.3 2,-0.4 54,-0.2 56,-0.2 -0.947 20.6 178.4-119.6 115.4 19.2 -12.6 7.5 35 38 A L E +d 90 0A 10 54,-2.8 56,-2.6 -2,-0.5 2,-0.3 -0.920 7.2 174.0-118.9 140.9 21.8 -13.8 5.0 36 39 A S > - 0 0 22 -2,-0.4 4,-1.9 54,-0.2 5,-0.2 -0.992 35.2-131.1-140.6 147.3 25.6 -13.4 4.9 37 40 A S H > S+ 0 0 49 54,-0.5 4,-2.5 -2,-0.3 5,-0.2 0.897 108.1 56.8 -63.7 -39.8 28.1 -14.8 2.5 38 41 A G H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.900 109.1 43.9 -55.8 -47.5 30.3 -15.9 5.4 39 42 A D H > S+ 0 0 111 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.845 113.8 50.6 -69.1 -35.4 27.5 -18.0 7.0 40 43 A L H X S+ 0 0 32 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.875 110.9 48.8 -71.1 -37.0 26.5 -19.5 3.7 41 44 A L H X S+ 0 0 24 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.874 110.2 51.3 -67.6 -39.4 30.1 -20.5 2.9 42 45 A R H X S+ 0 0 163 -4,-1.9 4,-1.8 -5,-0.2 -2,-0.2 0.876 108.9 51.5 -64.8 -37.7 30.5 -22.0 6.4 43 46 A A H < S+ 0 0 53 -4,-1.7 4,-0.3 2,-0.2 -1,-0.2 0.844 108.3 51.3 -68.4 -34.4 27.3 -24.1 5.9 44 47 A E H >< S+ 0 0 27 -4,-1.5 3,-0.9 2,-0.2 5,-0.5 0.907 109.2 50.0 -69.1 -42.1 28.6 -25.4 2.5 45 48 A V H >< S+ 0 0 38 -4,-2.1 3,-0.7 1,-0.2 -2,-0.2 0.875 112.2 48.3 -61.0 -37.8 31.9 -26.5 4.1 46 49 A Q T 3< S+ 0 0 130 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.513 93.4 81.5 -79.9 -4.6 29.9 -28.2 6.9 47 50 A S T < S- 0 0 66 -3,-0.9 -1,-0.2 -4,-0.3 -2,-0.2 0.759 92.8-131.9 -74.5 -26.7 27.6 -29.9 4.3 48 51 A G < + 0 0 49 -3,-0.7 -3,-0.1 -4,-0.5 -2,-0.1 0.400 57.7 141.5 87.7 -2.2 30.1 -32.7 3.4 49 52 A S > - 0 0 31 -5,-0.5 4,-1.8 1,-0.1 -1,-0.3 -0.304 65.9-117.0 -69.2 154.4 29.6 -32.1 -0.3 50 53 A P H > S+ 0 0 113 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.904 119.4 53.4 -56.4 -41.5 32.6 -32.4 -2.7 51 54 A K H > S+ 0 0 130 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.883 106.9 51.4 -58.1 -42.4 32.0 -28.7 -3.5 52 55 A G H > S+ 0 0 0 1,-0.2 4,-1.8 -8,-0.2 -1,-0.2 0.836 108.7 51.2 -64.6 -34.2 32.2 -27.9 0.2 53 56 A K H X S+ 0 0 145 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.844 111.4 46.8 -72.8 -35.4 35.5 -29.8 0.5 54 57 A E H X S+ 0 0 92 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.844 109.2 54.9 -74.2 -34.7 37.0 -27.9 -2.4 55 58 A L H X S+ 0 0 5 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.926 108.6 49.1 -59.4 -45.4 35.8 -24.6 -0.9 56 59 A K H X S+ 0 0 113 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.903 111.0 48.6 -62.1 -44.1 37.6 -25.5 2.3 57 60 A A H X S+ 0 0 28 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.868 111.8 50.3 -64.7 -37.4 40.8 -26.4 0.5 58 61 A M H X>S+ 0 0 24 -4,-2.2 5,-2.6 2,-0.2 4,-0.6 0.922 110.9 48.6 -64.6 -46.2 40.6 -23.1 -1.4 59 62 A M H ><5S+ 0 0 74 -4,-2.6 3,-1.0 1,-0.2 -2,-0.2 0.890 107.1 56.5 -59.7 -41.2 40.1 -21.1 1.8 60 63 A E H 3<5S+ 0 0 153 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.848 107.7 48.1 -60.9 -35.3 43.0 -22.9 3.4 61 64 A R H 3<5S- 0 0 141 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.578 117.3-113.7 -80.2 -11.1 45.3 -21.7 0.5 62 65 A G T <<5 + 0 0 65 -3,-1.0 -3,-0.2 -4,-0.6 -2,-0.1 0.709 63.7 156.3 80.5 21.6 44.0 -18.2 0.8 63 66 A E < - 0 0 89 -5,-2.6 2,-0.3 -6,-0.2 -1,-0.2 -0.437 46.7-104.1 -76.7 154.4 42.4 -18.4 -2.6 64 67 A L - 0 0 159 -2,-0.1 -1,-0.1 1,-0.0 -5,-0.0 -0.611 25.5-129.1 -80.7 134.9 39.4 -16.3 -3.6 65 68 A V - 0 0 33 -2,-0.3 5,-0.1 1,-0.1 -1,-0.0 -0.748 34.3-113.7 -80.6 124.6 35.9 -17.8 -3.7 66 69 A P >> - 0 0 57 0, 0.0 4,-1.3 0, 0.0 3,-0.7 -0.219 14.2-123.9 -59.4 148.7 34.3 -17.0 -7.0 67 70 A L H 3> S+ 0 0 25 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.847 110.2 63.6 -60.5 -35.3 31.3 -14.7 -7.0 68 71 A E H 3> S+ 0 0 109 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.841 100.7 51.4 -58.6 -36.8 29.3 -17.4 -8.9 69 72 A V H <> S+ 0 0 38 -3,-0.7 4,-1.8 2,-0.2 -1,-0.2 0.933 112.4 44.0 -67.2 -47.6 29.7 -19.7 -5.9 70 73 A V H X S+ 0 0 17 -4,-1.3 4,-2.4 1,-0.2 -2,-0.2 0.903 112.9 53.6 -62.6 -41.8 28.4 -17.1 -3.4 71 74 A L H X S+ 0 0 8 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.900 108.1 48.8 -61.3 -44.0 25.6 -16.1 -5.7 72 75 A A H X S+ 0 0 51 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.867 111.0 50.9 -64.8 -37.2 24.4 -19.7 -6.1 73 76 A L H X S+ 0 0 14 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.906 110.7 49.0 -66.9 -41.9 24.4 -20.1 -2.3 74 77 A L H X S+ 0 0 1 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.952 112.7 46.9 -59.1 -52.3 22.4 -16.9 -1.9 75 78 A K H X S+ 0 0 84 -4,-2.5 4,-2.2 1,-0.2 5,-0.2 0.891 112.2 50.8 -57.6 -43.2 19.8 -18.0 -4.4 76 79 A E H X S+ 0 0 111 -4,-2.2 4,-1.3 1,-0.2 -1,-0.2 0.891 111.6 47.4 -64.6 -40.7 19.6 -21.5 -2.9 77 80 A A H X S+ 0 0 11 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.862 111.0 51.7 -68.4 -36.2 19.0 -20.0 0.6 78 81 A M H X S+ 0 0 0 -4,-2.3 4,-1.4 2,-0.2 3,-0.3 0.897 108.0 49.9 -69.5 -41.5 16.4 -17.5 -0.7 79 82 A I H < S+ 0 0 92 -4,-2.2 4,-0.2 1,-0.2 -1,-0.2 0.865 112.0 51.3 -61.5 -35.6 14.3 -20.2 -2.5 80 83 A K H < S+ 0 0 165 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.746 121.8 29.2 -73.3 -26.2 14.5 -22.2 0.8 81 84 A L H >X S+ 0 0 59 -4,-1.1 4,-1.5 -3,-0.3 3,-1.2 0.408 85.1 101.7-118.4 -0.2 13.3 -19.3 3.0 82 85 A V T 3< S+ 0 0 9 -4,-1.4 -1,-0.1 1,-0.3 -3,-0.1 0.712 83.1 52.7 -66.2 -19.1 11.0 -17.2 0.8 83 86 A D T 34 S+ 0 0 156 -4,-0.2 -1,-0.3 1,-0.1 3,-0.2 0.590 103.2 54.6 -96.7 -11.2 7.8 -18.6 2.3 84 87 A K T <4 S- 0 0 84 -3,-1.2 2,-0.3 1,-0.4 -2,-0.2 0.853 135.2 -10.2 -79.5 -40.7 8.6 -18.0 5.9 85 88 A N < - 0 0 35 -4,-1.5 -1,-0.4 1,-0.0 -52,-0.1 -0.934 55.6-145.8-158.8 135.2 9.3 -14.3 5.1 86 89 A C S S+ 0 0 37 -2,-0.3 -79,-2.9 -3,-0.2 2,-0.3 0.627 77.7 86.7 -78.1 -13.8 9.5 -12.5 1.7 87 90 A H E -a 7 0A 27 -81,-0.2 -54,-1.8 -56,-0.1 2,-0.4 -0.663 55.7-170.8 -92.2 144.5 12.1 -10.1 3.0 88 91 A F E -ad 8 33A 0 -81,-2.3 -79,-3.3 -2,-0.3 2,-0.7 -0.988 12.5-157.7-135.0 123.6 15.9 -10.7 3.0 89 92 A L E -ad 9 34A 0 -56,-3.0 -54,-2.8 -2,-0.4 2,-0.8 -0.910 12.1-159.4 -92.5 117.4 18.6 -8.6 4.6 90 93 A I E > -ad 10 35A 2 -81,-2.4 -79,-2.1 -2,-0.7 3,-0.9 -0.885 15.2-142.0 -99.1 110.0 21.9 -9.3 2.9 91 94 A D E 3 S-a 11 0A 29 -56,-2.6 -54,-0.5 -2,-0.8 -79,-0.1 -0.562 75.0 -5.6 -80.2 121.2 24.6 -8.3 5.3 92 95 A G T 3 S+ 0 0 18 -81,-1.6 -1,-0.3 -2,-0.4 3,-0.2 0.852 99.1 161.8 69.2 37.5 27.6 -6.6 3.8 93 96 A Y B < +C 11 0A 12 -3,-0.9 -82,-0.7 -82,-0.8 -1,-0.2 -0.994 43.7 22.0-148.1 140.9 26.6 -7.2 0.1 94 97 A P + 0 0 1 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.575 57.5 167.6 -87.9 146.4 27.2 -6.1 -2.5 95 98 A R S S+ 0 0 103 -3,-0.2 2,-0.3 1,-0.1 58,-0.2 0.683 72.0 35.0 -88.6 -20.4 30.7 -4.7 -1.9 96 99 A E S > S- 0 0 82 57,-0.1 4,-1.3 56,-0.1 3,-0.4 -0.918 84.8-113.0-134.6 159.9 31.4 -4.2 -5.6 97 100 A L H > S+ 0 0 56 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.850 112.8 55.7 -62.6 -39.2 29.4 -3.2 -8.6 98 101 A D H > S+ 0 0 70 1,-0.2 4,-2.1 2,-0.2 5,-0.3 0.874 104.8 54.7 -62.2 -36.9 29.6 -6.6 -10.4 99 102 A Q H > S+ 0 0 34 -3,-0.4 4,-1.3 2,-0.2 -1,-0.2 0.877 110.8 45.7 -62.7 -39.6 28.2 -8.3 -7.3 100 103 A G H X S+ 0 0 0 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.950 114.8 43.5 -70.6 -51.8 25.1 -6.1 -7.4 101 104 A I H X S+ 0 0 82 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.921 115.0 48.7 -63.1 -46.7 24.3 -6.2 -11.1 102 105 A K H X S+ 0 0 62 -4,-2.1 4,-3.0 -5,-0.2 5,-0.3 0.842 109.7 54.0 -63.3 -34.1 24.8 -10.0 -11.3 103 106 A F H X>S+ 0 0 0 -4,-1.3 4,-2.8 -5,-0.3 5,-0.8 0.949 109.0 46.9 -63.1 -49.6 22.7 -10.6 -8.2 104 107 A E H <5S+ 0 0 32 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.786 117.9 44.3 -65.4 -27.2 19.8 -8.6 -9.7 105 108 A K H <5S+ 0 0 137 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.954 122.1 33.7 -77.7 -55.3 20.2 -10.5 -13.0 106 109 A E H <5S+ 0 0 96 -4,-3.0 -2,-0.2 -5,-0.1 -3,-0.2 0.735 138.4 11.6 -76.9 -26.4 20.6 -14.1 -11.7 107 110 A V T <5S- 0 0 18 -4,-2.8 -3,-0.2 -5,-0.3 -104,-0.1 0.671 114.5 -56.0-115.1 -83.9 18.3 -13.7 -8.6 108 111 A C < - 0 0 9 -5,-0.8 -3,-0.2 -104,-0.0 -1,-0.1 -0.962 51.9 -88.5-163.9 152.9 16.1 -10.7 -8.3 109 112 A P - 0 0 84 0, 0.0 -101,-0.5 0, 0.0 2,-0.1 -0.336 50.7-111.2 -61.9 145.9 16.3 -6.9 -8.3 110 113 A C - 0 0 4 1,-0.1 -101,-0.2 -103,-0.1 3,-0.1 -0.415 8.7-141.5 -78.4 155.5 16.8 -5.4 -4.9 111 114 A L S S- 0 0 38 -103,-3.1 2,-0.3 1,-0.3 -102,-0.2 0.918 74.8 -37.5 -76.5 -49.0 14.2 -3.3 -3.1 112 115 A C E -b 9 0A 0 -104,-1.2 -102,-2.0 -3,-0.0 2,-0.4 -0.966 52.0-115.4-163.5 173.1 16.7 -0.9 -1.7 113 116 A V E -be 10 163A 3 49,-3.1 51,-4.0 -2,-0.3 2,-0.7 -0.990 17.6-151.1-121.6 129.1 20.2 -0.4 -0.2 114 117 A I E - e 0 164A 0 -104,-3.1 -102,-3.0 -2,-0.4 2,-0.7 -0.904 11.9-167.5 -98.7 115.3 20.8 0.7 3.3 115 118 A N E -be 12 165A 13 49,-2.9 51,-2.8 -2,-0.7 2,-1.3 -0.894 9.0-157.1-104.7 105.6 24.1 2.6 3.6 116 119 A F E - e 0 166A 2 -104,-2.6 -102,-0.5 -2,-0.7 2,-0.4 -0.688 25.4-164.0 -81.6 94.8 25.1 3.1 7.2 117 120 A D E + e 0 167A 74 49,-2.3 51,-2.4 -2,-1.3 2,-0.3 -0.668 19.4 167.0 -95.6 129.4 27.4 6.1 6.6 118 121 A V - 0 0 11 -2,-0.4 -101,-0.1 49,-0.2 -104,-0.1 -0.990 30.8-122.5-133.5 147.8 30.0 7.5 9.0 119 122 A S > - 0 0 44 -2,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.349 31.1-109.8 -76.8 165.2 32.8 10.0 8.5 120 123 A E H > S+ 0 0 36 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.883 120.9 56.1 -62.5 -36.6 36.4 9.0 9.2 121 124 A E H > S+ 0 0 139 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.879 107.3 47.3 -62.0 -43.1 36.3 11.4 12.2 122 125 A V H > S+ 0 0 35 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.913 111.2 51.3 -65.5 -44.8 33.3 9.6 13.7 123 126 A M H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 5,-0.5 0.919 110.6 49.1 -56.7 -46.7 34.9 6.2 13.2 124 127 A R H X S+ 0 0 94 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.897 111.2 48.3 -60.2 -44.3 38.1 7.4 15.0 125 128 A K H < S+ 0 0 133 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.773 117.7 44.6 -68.0 -25.0 36.1 8.8 17.9 126 129 A R H < S+ 0 0 100 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.893 129.3 16.7 -87.3 -43.6 34.2 5.6 18.1 127 130 A L H < S+ 0 0 86 -4,-3.0 -3,-0.2 -5,-0.1 2,-0.2 0.733 113.4 61.8-104.7 -28.4 37.0 2.9 17.7 128 131 A L S < S- 0 0 25 -4,-1.8 2,-0.0 -5,-0.5 0, 0.0 -0.541 85.0 -88.6-109.8 167.6 40.3 4.6 18.4 129 132 A K 0 0 173 -2,-0.2 -1,-0.1 1,-0.1 -2,-0.1 -0.351 360.0 360.0 -69.7 150.0 42.1 6.4 21.3 130 133 A R 0 0 142 -5,-0.1 -1,-0.1 -2,-0.0 -2,-0.0 0.994 360.0 360.0 -66.5 360.0 41.6 10.2 21.6 131 ! 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 0.0 132 140 A V > 0 0 101 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 25.9 48.3 1.4 19.8 133 141 A D H > + 0 0 133 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.862 360.0 44.7 -49.9 -54.8 49.4 3.5 16.7 134 142 A D H > S+ 0 0 121 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.883 115.0 47.8 -64.0 -41.6 50.0 0.7 14.2 135 143 A N H > S+ 0 0 118 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.889 113.2 48.3 -65.6 -40.8 46.8 -1.2 15.0 136 144 A E H X S+ 0 0 43 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.897 109.8 51.9 -66.8 -40.8 44.7 2.0 14.9 137 145 A E H X S+ 0 0 76 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.839 104.0 58.1 -65.8 -33.2 46.3 3.0 11.5 138 146 A T H X S+ 0 0 64 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.915 108.1 46.4 -60.2 -42.7 45.4 -0.4 10.1 139 147 A I H X S+ 0 0 49 -4,-1.4 4,-2.3 2,-0.2 -2,-0.2 0.865 109.7 53.7 -68.4 -37.8 41.7 0.3 10.9 140 148 A V H X S+ 0 0 1 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.947 111.6 45.6 -59.6 -47.5 42.0 3.8 9.4 141 149 A K H X S+ 0 0 90 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.846 110.6 53.3 -63.5 -36.4 43.3 2.2 6.2 142 150 A R H X S+ 0 0 154 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.886 109.5 49.8 -66.4 -37.5 40.6 -0.4 6.3 143 151 A F H X S+ 0 0 18 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.928 113.9 43.7 -61.7 -48.8 38.0 2.4 6.6 144 152 A R H X S+ 0 0 101 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.869 112.9 52.1 -69.3 -37.7 39.5 4.3 3.6 145 153 A T H X S+ 0 0 94 -4,-2.7 4,-2.6 2,-0.2 -1,-0.2 0.931 113.0 45.0 -61.6 -45.8 39.9 1.1 1.6 146 154 A F H X S+ 0 0 19 -4,-2.3 4,-2.1 2,-0.2 -2,-0.2 0.911 111.7 52.4 -64.4 -44.2 36.2 0.2 2.2 147 155 A N H < S+ 0 0 68 -4,-2.6 4,-0.3 1,-0.2 -1,-0.2 0.907 116.0 39.9 -59.0 -44.4 35.0 3.8 1.5 148 156 A E H >< S+ 0 0 118 -4,-2.2 3,-1.0 1,-0.2 -2,-0.2 0.899 112.6 55.8 -71.6 -42.7 36.8 3.8 -1.9 149 157 A L H 3< S+ 0 0 61 -4,-2.6 4,-0.3 1,-0.2 -2,-0.2 0.873 111.1 43.3 -58.4 -39.7 36.0 0.2 -2.8 150 158 A T T 3X S+ 0 0 4 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.426 85.4 98.5 -92.8 0.6 32.2 0.8 -2.4 151 159 A K H <> S+ 0 0 102 -3,-1.0 4,-2.4 -4,-0.3 5,-0.2 0.922 84.5 43.2 -56.0 -52.0 32.0 4.2 -4.2 152 160 A P H > S+ 0 0 70 0, 0.0 4,-1.9 0, 0.0 -1,-0.2 0.832 113.7 51.4 -70.2 -26.6 30.8 3.0 -7.6 153 161 A V H > S+ 0 0 1 -4,-0.3 4,-1.6 -58,-0.2 -2,-0.2 0.899 112.6 45.9 -73.7 -37.0 28.3 0.5 -6.2 154 162 A I H X S+ 0 0 21 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.915 113.7 48.6 -67.7 -43.5 26.7 3.2 -4.0 155 163 A E H X S+ 0 0 94 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.886 107.2 57.6 -63.5 -38.4 26.6 5.7 -6.8 156 164 A H H < S+ 0 0 46 -4,-1.9 4,-0.5 1,-0.2 -1,-0.2 0.911 113.8 36.3 -58.4 -46.7 25.0 3.1 -9.1 157 165 A Y H <>S+ 0 0 2 -4,-1.6 5,-2.4 1,-0.2 6,-0.4 0.740 110.6 62.4 -81.9 -22.2 22.1 2.5 -6.8 158 166 A K H ><5S+ 0 0 96 -4,-1.9 3,-1.6 1,-0.2 -2,-0.2 0.885 99.1 55.9 -66.9 -38.3 21.9 6.1 -5.8 159 167 A Q T 3<5S+ 0 0 142 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.758 106.0 51.7 -62.9 -25.7 21.1 7.1 -9.4 160 168 A Q T 3 5S- 0 0 85 -4,-0.5 -1,-0.3 -3,-0.2 -2,-0.2 0.336 115.6-118.1 -92.7 5.0 18.2 4.7 -9.3 161 169 A N T < 5S+ 0 0 140 -3,-1.6 -3,-0.2 1,-0.1 -2,-0.1 0.873 82.6 118.3 60.6 40.8 16.9 6.3 -6.2 162 170 A K < + 0 0 46 -5,-2.4 -49,-3.1 -50,-0.1 2,-0.5 0.275 40.4 100.9-119.8 7.4 17.3 3.1 -4.2 163 171 A V E -e 113 0A 26 -6,-0.4 2,-0.8 -51,-0.2 -49,-0.2 -0.858 52.3-159.5-102.3 124.4 19.9 4.1 -1.6 164 172 A I E -e 114 0A 6 -51,-4.0 -49,-2.9 -2,-0.5 2,-0.8 -0.886 14.7-158.0 -95.4 104.1 18.8 4.9 2.0 165 173 A T E -e 115 0A 71 -2,-0.8 2,-0.5 -51,-0.2 -49,-0.2 -0.760 9.2-164.6 -87.5 110.8 21.8 6.9 3.3 166 174 A I E -e 116 0A 1 -51,-2.8 -49,-2.3 -2,-0.8 2,-1.0 -0.842 20.1-135.2-100.0 127.7 21.7 6.7 7.1 167 175 A D E > -e 117 0A 111 -2,-0.5 3,-0.6 -51,-0.1 -49,-0.2 -0.724 25.1-176.2 -75.5 104.4 23.7 9.1 9.2 168 176 A A T 3 + 0 0 0 -51,-2.4 -1,-0.1 -2,-1.0 -50,-0.1 0.114 57.3 96.1 -96.2 23.2 25.2 6.6 11.7 169 177 A S T 3 S+ 0 0 55 -52,-0.2 -1,-0.2 6,-0.0 -51,-0.1 0.589 73.9 76.9 -84.5 -11.5 26.9 9.1 13.9 170 178 A G S < S- 0 0 35 -3,-0.6 2,-0.0 1,-0.2 -2,-0.0 0.004 96.4 -63.7 -84.8-166.8 24.0 9.2 16.3 171 179 A T > - 0 0 92 1,-0.1 4,-2.3 4,-0.0 5,-0.2 -0.270 47.2-106.6 -76.1 167.4 23.0 6.7 19.0 172 180 A V H > S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.908 121.3 46.6 -60.7 -42.8 21.9 3.1 18.3 173 181 A D H > S+ 0 0 107 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.869 111.7 49.7 -67.7 -40.5 18.2 4.0 19.0 174 182 A A H > S+ 0 0 52 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.884 112.5 48.2 -67.2 -39.1 18.2 7.2 16.9 175 183 A I H X S+ 0 0 9 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.917 111.6 49.8 -64.8 -43.9 19.8 5.3 14.0 176 184 A F H X S+ 0 0 23 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.904 110.2 49.7 -64.8 -42.9 17.2 2.5 14.3 177 185 A D H X S+ 0 0 105 -4,-2.3 4,-1.7 2,-0.2 -1,-0.2 0.902 112.2 48.3 -61.6 -42.5 14.2 4.9 14.4 178 186 A K H X S+ 0 0 100 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.907 109.2 52.9 -65.4 -42.7 15.5 6.7 11.3 179 187 A V H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.918 110.0 48.0 -57.9 -45.5 16.1 3.4 9.4 180 188 A N H X S+ 0 0 19 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.839 110.0 53.0 -65.7 -33.7 12.5 2.3 10.1 181 189 A H H X S+ 0 0 99 -4,-1.7 4,-0.5 2,-0.2 3,-0.2 0.905 113.1 43.2 -66.6 -42.2 11.2 5.7 9.0 182 190 A E H >< S+ 0 0 26 -4,-2.3 3,-1.1 1,-0.2 4,-0.4 0.877 107.2 59.1 -72.7 -38.2 13.1 5.5 5.7 183 191 A L H ><>S+ 0 0 0 -4,-2.6 5,-2.2 1,-0.3 3,-0.9 0.752 94.4 67.4 -62.1 -25.1 12.1 1.8 5.1 184 192 A Q H ><5S+ 0 0 122 -4,-0.9 3,-2.0 1,-0.2 -1,-0.3 0.859 90.9 62.0 -61.7 -36.0 8.4 2.9 5.2 185 193 A K T <<5S+ 0 0 141 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.717 102.5 50.7 -64.9 -21.8 9.0 4.8 2.0 186 194 A F T < 5S- 0 0 55 -3,-0.9 -1,-0.3 -4,-0.4 -2,-0.2 0.173 127.7 -99.4-100.3 16.7 9.8 1.5 0.3 187 195 A G T < 5S+ 0 0 53 -3,-2.0 2,-0.6 1,-0.2 -3,-0.2 0.703 82.1 132.2 76.4 21.7 6.7 -0.1 1.6 188 196 A V < 0 0 2 -5,-2.2 -1,-0.2 -6,-0.1 -2,-0.2 -0.912 360.0 360.0-108.6 111.4 8.3 -1.9 4.6 189 197 A K 0 0 100 -2,-0.6 -8,-0.0 -3,-0.1 -9,-0.0 -0.832 360.0 360.0-146.8 360.0 6.5 -1.4 7.9