==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSCRIPTION 15-FEB-11 3QQA . COMPND 2 MOLECULE: CMER; . SOURCE 2 ORGANISM_SCIENTIFIC: CAMPYLOBACTER JEJUNI; . AUTHOR H.T.LEI,M.D.ROUTH,Z.SHEN,C.-C.SU,Q.ZHANG,E.W.YU . 200 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12419.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 146 73.0 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 . 0 0.0 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 . 2 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 16 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 125 62.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.0 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 1 0 0 3 0 1 0 1 1 0 0 1 1 0 0 0 0 1 0 0 0 1 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 6 A T > 0 0 98 0, 0.0 4,-1.8 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 151.3 -41.5 -23.0 1.5 2 7 A P H > + 0 0 101 0, 0.0 4,-2.5 0, 0.0 3,-0.3 0.941 360.0 54.3 -55.8 -43.7 -39.2 -24.8 4.0 3 8 A S H > S+ 0 0 81 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.818 107.2 50.6 -58.9 -33.9 -36.8 -25.4 1.0 4 9 A Q H > S+ 0 0 131 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.828 110.1 48.5 -74.1 -33.7 -36.7 -21.7 0.2 5 10 A K H X S+ 0 0 160 -4,-1.8 4,-2.2 -3,-0.3 -2,-0.2 0.865 108.8 54.9 -72.9 -37.6 -35.9 -20.8 3.8 6 11 A V H X S+ 0 0 75 -4,-2.5 4,-2.1 -5,-0.2 -2,-0.2 0.935 112.1 43.3 -56.1 -48.3 -33.2 -23.4 3.8 7 12 A L H X S+ 0 0 94 -4,-1.8 4,-2.2 1,-0.2 -2,-0.2 0.872 111.0 53.8 -69.7 -37.8 -31.6 -21.8 0.8 8 13 A A H X S+ 0 0 60 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.884 109.3 50.2 -62.0 -37.5 -32.1 -18.3 2.2 9 14 A R H X S+ 0 0 114 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.939 109.2 50.1 -65.0 -49.4 -30.2 -19.4 5.3 10 15 A Q H X S+ 0 0 66 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.889 110.2 51.5 -54.2 -42.1 -27.3 -20.9 3.3 11 16 A E H X S+ 0 0 90 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.845 106.5 53.3 -68.4 -33.7 -27.1 -17.6 1.3 12 17 A K H X S+ 0 0 108 -4,-1.6 4,-2.1 2,-0.2 -1,-0.2 0.912 109.6 48.5 -65.3 -43.8 -26.9 -15.6 4.6 13 18 A I H X S+ 0 0 6 -4,-2.1 4,-2.8 2,-0.2 -2,-0.2 0.905 111.9 48.6 -63.9 -42.3 -24.0 -17.7 5.8 14 19 A K H X S+ 0 0 14 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.923 111.4 49.4 -64.6 -43.3 -22.1 -17.4 2.5 15 20 A A H X S+ 0 0 59 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.869 112.8 47.7 -64.2 -37.7 -22.6 -13.6 2.4 16 21 A V H X S+ 0 0 5 -4,-2.1 4,-2.3 2,-0.2 -1,-0.2 0.933 112.0 50.0 -66.8 -46.4 -21.4 -13.3 6.0 17 22 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.945 113.6 45.8 -55.4 -48.5 -18.4 -15.5 5.2 18 23 A L H X S+ 0 0 53 -4,-3.0 4,-2.2 1,-0.2 -2,-0.2 0.906 110.2 52.5 -63.3 -45.7 -17.6 -13.4 2.1 19 24 A E H X S+ 0 0 120 -4,-2.5 4,-1.9 2,-0.2 5,-0.3 0.908 111.4 47.2 -58.2 -43.9 -18.0 -10.1 4.0 20 25 A L H X>S+ 0 0 17 -4,-2.3 5,-2.1 2,-0.2 4,-2.0 0.962 109.2 54.0 -61.1 -50.2 -15.6 -11.3 6.7 21 26 A F H <5S+ 0 0 12 -4,-2.6 5,-0.4 1,-0.2 -2,-0.2 0.879 113.7 43.1 -50.4 -41.8 -13.1 -12.6 4.1 22 27 A L H <5S+ 0 0 115 -4,-2.2 -1,-0.2 3,-0.2 -2,-0.2 0.805 126.2 28.0 -77.5 -33.3 -13.0 -9.1 2.4 23 28 A T H <5S+ 0 0 109 -4,-1.9 -3,-0.2 -3,-0.3 -2,-0.2 0.895 135.6 24.3 -96.5 -53.1 -12.9 -6.9 5.5 24 29 A K T <5S- 0 0 96 -4,-2.0 -3,-0.2 -5,-0.3 4,-0.2 0.855 112.5-111.0 -83.0 -37.4 -11.1 -9.1 8.2 25 30 A G >< - 0 0 20 -5,-2.1 4,-2.2 -6,-0.1 -3,-0.2 -0.088 16.7 -97.7 113.1 145.7 -9.3 -11.3 5.8 26 31 A Y T 4 S+ 0 0 12 -5,-0.4 -1,-0.1 1,-0.2 -5,-0.1 0.888 122.0 42.6 -62.5 -42.6 -9.5 -15.0 4.9 27 32 A Q T 4 S+ 0 0 103 1,-0.2 -1,-0.2 -6,-0.1 -2,-0.1 0.863 115.2 49.5 -75.4 -35.2 -6.7 -16.1 7.2 28 33 A E T 4 S+ 0 0 127 -4,-0.2 2,-0.2 -7,-0.1 -2,-0.2 0.835 97.0 84.6 -71.8 -34.3 -7.8 -13.9 10.1 29 34 A T < - 0 0 1 -4,-2.2 2,-0.3 -8,-0.1 23,-0.0 -0.491 62.8-165.5 -75.0 134.9 -11.4 -15.1 9.8 30 35 A S >> - 0 0 45 -2,-0.2 4,-1.4 1,-0.1 3,-0.5 -0.773 35.2-108.5-114.0 165.5 -12.4 -18.4 11.6 31 36 A L H 3> S+ 0 0 49 -2,-0.3 4,-2.8 1,-0.2 3,-0.5 0.910 121.2 55.0 -55.9 -42.5 -15.5 -20.6 11.2 32 37 A S H 3> S+ 0 0 78 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.778 102.0 57.1 -67.0 -27.9 -16.6 -19.4 14.7 33 38 A D H <> S+ 0 0 36 -3,-0.5 4,-1.8 2,-0.2 -1,-0.3 0.884 111.0 44.6 -61.7 -39.2 -16.4 -15.8 13.4 34 39 A I H X S+ 0 0 1 -4,-1.4 4,-1.1 -3,-0.5 -2,-0.2 0.915 113.7 47.1 -76.1 -46.2 -18.8 -16.8 10.7 35 40 A I H X S+ 0 0 58 -4,-2.8 4,-1.0 2,-0.2 3,-0.3 0.892 108.9 60.3 -56.2 -41.2 -21.2 -18.7 13.0 36 41 A K H >< S+ 0 0 157 -4,-2.0 3,-0.9 -5,-0.2 -2,-0.2 0.959 112.8 32.0 -55.3 -59.0 -21.0 -15.7 15.3 37 42 A L H 3< S+ 0 0 78 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.506 110.6 65.2 -84.7 -1.5 -22.4 -13.2 12.8 38 43 A S H >< S- 0 0 6 -4,-1.1 3,-1.4 -3,-0.3 -1,-0.2 0.666 90.6-169.6 -81.4 -18.8 -24.6 -15.7 11.1 39 44 A G T << - 0 0 41 -4,-1.0 3,-0.4 -3,-0.9 -1,-0.2 -0.417 59.2 -25.5 68.3-139.4 -26.4 -15.9 14.5 40 45 A G T 3 S+ 0 0 73 1,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.207 115.7 97.3 -89.9 10.9 -28.9 -18.6 14.9 41 46 A S S < S+ 0 0 34 -3,-1.4 2,-0.3 1,-0.2 -1,-0.2 0.312 88.6 49.1 -76.2 7.5 -29.3 -18.5 11.1 42 47 A Y - 0 0 20 -3,-0.4 -1,-0.2 -7,-0.1 -4,-0.1 -0.897 65.4-177.3-150.6 116.3 -26.9 -21.4 11.5 43 48 A S - 0 0 70 -2,-0.3 2,-0.2 -3,-0.1 -3,-0.1 0.160 41.2-120.3-108.6 16.7 -27.5 -24.2 13.9 44 49 A N S S+ 0 0 119 1,-0.1 -9,-0.0 5,-0.1 -1,-0.0 0.150 92.8 75.4 76.1 -21.7 -24.4 -26.4 13.5 45 50 A I S S+ 0 0 107 -2,-0.2 -1,-0.1 1,-0.1 -3,-0.0 0.978 88.2 35.7 -90.6 -72.2 -26.4 -29.4 12.4 46 51 A Y S S+ 0 0 216 2,-0.0 -1,-0.1 3,-0.0 -2,-0.0 0.619 90.3 116.8 -67.7 -14.9 -27.9 -29.6 8.9 47 52 A D - 0 0 25 1,-0.1 3,-0.0 2,-0.1 -5,-0.0 0.016 50.6-167.0 -59.9 154.7 -25.0 -27.8 7.2 48 53 A G S S+ 0 0 64 3,-0.0 2,-2.1 1,-0.0 3,-0.2 0.249 78.3 97.1-105.7 -3.9 -22.6 -29.0 4.6 49 54 A F + 0 0 12 1,-0.2 -2,-0.1 5,-0.1 -5,-0.1 -0.433 45.8 151.4 -78.9 62.6 -20.8 -25.9 5.5 50 55 A K + 0 0 139 -2,-2.1 2,-0.3 -3,-0.0 -1,-0.2 0.471 59.2 13.5 -80.3 -2.4 -18.6 -27.8 7.9 51 56 A S S > S- 0 0 29 -3,-0.2 4,-1.8 1,-0.1 5,-0.1 -0.984 75.4-102.5-163.5 168.3 -15.6 -25.5 7.6 52 57 A K H > S+ 0 0 24 -2,-0.3 4,-2.2 2,-0.2 5,-0.1 0.867 121.9 48.8 -65.7 -38.9 -14.2 -22.1 6.6 53 58 A E H > S+ 0 0 39 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.892 107.6 54.0 -69.0 -41.4 -12.7 -23.7 3.5 54 59 A G H > S+ 0 0 18 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.906 109.8 48.4 -60.3 -41.5 -15.9 -25.4 2.5 55 60 A L H X S+ 0 0 1 -4,-1.8 4,-2.5 2,-0.2 3,-0.3 0.942 107.9 53.8 -65.4 -47.9 -17.7 -22.1 2.6 56 61 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.936 111.1 46.8 -49.1 -47.0 -15.1 -20.4 0.5 57 62 A F H X S+ 0 0 9 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.765 107.4 55.6 -75.8 -21.6 -15.5 -23.1 -2.1 58 63 A E H X S+ 0 0 69 -4,-1.6 4,-1.6 -3,-0.3 -1,-0.2 0.884 109.3 48.4 -68.9 -41.8 -19.3 -22.9 -2.0 59 64 A I H X S+ 0 0 11 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.922 110.8 50.5 -61.0 -42.3 -18.9 -19.2 -2.7 60 65 A L H X S+ 0 0 11 -4,-2.2 4,-2.9 -5,-0.2 5,-0.3 0.877 102.6 62.2 -65.1 -38.9 -16.5 -20.1 -5.6 61 66 A D H X S+ 0 0 42 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.960 107.7 42.5 -45.0 -58.7 -19.1 -22.6 -6.9 62 67 A D H X S+ 0 0 72 -4,-1.6 4,-2.8 1,-0.2 -2,-0.2 0.909 113.1 51.6 -59.8 -45.4 -21.6 -19.8 -7.5 63 68 A I H X S+ 0 0 44 -4,-2.0 4,-2.7 1,-0.2 -1,-0.2 0.914 110.0 49.5 -61.8 -43.1 -19.0 -17.4 -9.0 64 69 A C H X S+ 0 0 24 -4,-2.9 4,-2.4 2,-0.2 -1,-0.2 0.915 112.0 48.0 -60.8 -44.8 -17.8 -20.0 -11.4 65 70 A K H X S+ 0 0 124 -4,-2.2 4,-2.1 -5,-0.3 5,-0.2 0.924 112.1 50.4 -63.4 -41.2 -21.3 -20.8 -12.6 66 71 A K H X S+ 0 0 128 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.929 112.3 45.6 -62.3 -46.2 -22.0 -17.1 -12.9 67 72 A H H X S+ 0 0 67 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.897 109.7 55.9 -65.5 -40.3 -18.9 -16.5 -15.0 68 73 A F H X S+ 0 0 48 -4,-2.4 4,-2.7 -5,-0.2 -2,-0.2 0.950 110.5 43.2 -55.0 -54.3 -19.6 -19.5 -17.2 69 74 A H H X S+ 0 0 107 -4,-2.1 4,-2.5 1,-0.2 -1,-0.2 0.847 113.4 52.6 -66.1 -34.4 -23.1 -18.4 -18.2 70 75 A L H X S+ 0 0 66 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.922 113.5 42.2 -64.1 -45.9 -22.0 -14.8 -18.8 71 76 A I H X S+ 0 0 3 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.919 114.3 52.8 -66.9 -40.1 -19.2 -15.9 -21.1 72 77 A Y H X S+ 0 0 98 -4,-2.7 4,-2.4 -5,-0.3 -2,-0.2 0.927 110.5 47.2 -61.8 -46.9 -21.5 -18.4 -22.8 73 78 A S H X S+ 0 0 53 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.958 111.2 49.1 -57.1 -54.6 -24.1 -15.7 -23.5 74 79 A K H X S+ 0 0 58 -4,-2.2 4,-0.5 1,-0.2 3,-0.3 0.862 115.3 47.0 -57.4 -33.3 -21.7 -13.2 -24.8 75 80 A T H >< S+ 0 0 1 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.861 110.4 49.5 -77.0 -36.7 -20.3 -15.9 -27.1 76 81 A Q H 3< S+ 0 0 99 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.465 90.2 80.8 -87.3 -0.4 -23.6 -17.2 -28.3 77 82 A E H 3< S+ 0 0 132 -4,-1.0 2,-0.4 -3,-0.3 -1,-0.2 0.908 82.8 73.4 -64.1 -41.8 -24.7 -13.7 -29.2 78 83 A I << + 0 0 40 -3,-0.6 11,-0.0 -4,-0.5 8,-0.0 -0.624 55.3 166.1 -73.4 124.4 -22.7 -14.2 -32.3 79 84 A K S S+ 0 0 172 -2,-0.4 -1,-0.2 0, 0.0 -2,-0.1 0.751 71.3 62.8-105.6 -43.4 -24.5 -16.6 -34.6 80 85 A N S S- 0 0 101 5,-0.0 -2,-0.1 1,-0.0 5,-0.0 0.912 86.4-171.8 -43.7 -57.7 -22.5 -16.0 -37.7 81 86 A G - 0 0 25 1,-0.1 2,-0.2 2,-0.1 3,-0.0 0.935 20.7-178.0 63.5 67.3 -19.5 -17.3 -36.0 82 87 A T > - 0 0 72 1,-0.1 4,-1.8 0, 0.0 5,-0.2 -0.602 40.8-118.3 -75.0 155.3 -16.1 -17.0 -37.6 83 88 A L H > S+ 0 0 21 -2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.913 114.2 57.4 -62.1 -37.5 -13.5 -18.7 -35.4 84 89 A K H > S+ 0 0 123 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.845 109.3 41.5 -61.6 -38.6 -11.8 -15.3 -35.1 85 90 A E H > S+ 0 0 73 2,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.745 113.8 52.1 -88.3 -22.4 -14.9 -13.5 -33.8 86 91 A I H X S+ 0 0 6 -4,-1.8 4,-2.2 2,-0.2 5,-0.2 0.896 111.8 46.9 -73.7 -44.3 -15.9 -16.3 -31.4 87 92 A L H X S+ 0 0 1 -4,-2.9 4,-3.4 -5,-0.2 -2,-0.2 0.946 114.2 49.1 -54.8 -47.9 -12.3 -16.3 -30.0 88 93 A T H X S+ 0 0 29 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.827 111.4 47.4 -68.3 -34.8 -12.5 -12.5 -29.7 89 94 A S H X S+ 0 0 13 -4,-1.7 4,-1.3 2,-0.2 -1,-0.2 0.842 115.2 45.9 -73.4 -36.4 -15.9 -12.6 -28.0 90 95 A F H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.950 113.4 51.5 -67.4 -47.7 -14.7 -15.2 -25.6 91 96 A G H X S+ 0 0 0 -4,-3.4 4,-2.9 1,-0.2 5,-0.3 0.913 107.6 49.9 -53.1 -53.0 -11.5 -13.3 -25.0 92 97 A L H X S+ 0 0 48 -4,-2.2 4,-1.5 1,-0.2 -1,-0.2 0.892 116.0 42.0 -57.6 -43.9 -13.1 -10.0 -24.2 93 98 A A H X S+ 0 0 2 -4,-1.3 4,-1.8 2,-0.2 -1,-0.2 0.888 116.3 48.8 -70.8 -40.7 -15.5 -11.4 -21.6 94 99 A F H X S+ 0 0 8 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.966 113.1 44.9 -65.1 -53.6 -12.8 -13.7 -20.1 95 100 A I H X S+ 0 0 3 -4,-2.9 4,-1.0 1,-0.2 -1,-0.2 0.843 110.2 55.8 -63.3 -33.9 -10.1 -11.1 -19.7 96 101 A E H >< S+ 0 0 64 -4,-1.5 3,-0.6 -5,-0.3 -1,-0.2 0.919 105.4 52.5 -64.3 -43.1 -12.6 -8.6 -18.3 97 102 A I H >< S+ 0 0 15 -4,-1.8 3,-0.7 1,-0.2 6,-0.3 0.866 110.0 48.3 -58.5 -39.1 -13.6 -11.0 -15.6 98 103 A F H 3< S+ 0 0 37 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.630 102.4 64.7 -80.5 -10.9 -9.9 -11.5 -14.7 99 104 A N T << S+ 0 0 14 -4,-1.0 -1,-0.2 -3,-0.6 -2,-0.1 -0.045 80.1 100.1-103.7 36.1 -9.3 -7.7 -14.5 100 105 A Q S X> S- 0 0 68 -3,-0.7 4,-1.2 1,-0.1 3,-0.9 -0.888 81.5-120.9-110.8 149.0 -11.7 -7.1 -11.6 101 106 A P H 3> S+ 0 0 82 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.799 111.9 64.4 -57.9 -29.8 -10.4 -6.6 -8.1 102 107 A E H 3> S+ 0 0 113 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.891 96.5 54.6 -61.0 -43.0 -12.5 -9.6 -7.0 103 108 A A H <> S+ 0 0 19 -3,-0.9 4,-2.1 -6,-0.3 -1,-0.2 0.913 111.6 45.5 -59.8 -42.1 -10.5 -12.0 -9.3 104 109 A V H X S+ 0 0 9 -4,-1.2 4,-2.3 2,-0.2 -2,-0.2 0.940 111.0 51.7 -66.0 -48.4 -7.3 -10.8 -7.5 105 110 A A H X S+ 0 0 36 -4,-2.7 4,-1.5 1,-0.2 -2,-0.2 0.935 114.8 42.5 -56.3 -47.3 -8.8 -11.1 -4.0 106 111 A F H X S+ 0 0 28 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.890 110.0 58.8 -65.1 -38.1 -10.0 -14.6 -4.6 107 112 A G H X S+ 0 0 5 -4,-2.1 4,-2.5 -5,-0.3 -2,-0.2 0.907 105.0 49.7 -55.8 -42.5 -6.7 -15.5 -6.3 108 113 A K H X S+ 0 0 95 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.866 107.8 53.1 -67.1 -39.5 -4.8 -14.5 -3.2 109 114 A I H X S+ 0 0 19 -4,-1.5 4,-0.6 -5,-0.2 -1,-0.2 0.927 111.2 46.4 -60.8 -47.1 -7.0 -16.7 -1.0 110 115 A I H >< S+ 0 0 44 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.954 111.8 50.0 -62.4 -48.9 -6.4 -19.7 -3.2 111 116 A Y H >< S+ 0 0 77 -4,-2.5 3,-1.6 1,-0.3 -1,-0.2 0.851 104.1 60.1 -55.4 -38.6 -2.6 -19.1 -3.4 112 117 A S H 3< S+ 0 0 52 -4,-2.1 3,-0.5 1,-0.3 -1,-0.3 0.663 96.4 62.8 -66.8 -16.9 -2.5 -18.8 0.4 113 118 A Q T X< + 0 0 7 -3,-1.6 3,-2.3 -4,-0.6 -1,-0.3 0.273 66.0 113.2 -88.9 7.7 -3.9 -22.4 0.7 114 119 A V T < S+ 0 0 110 -3,-1.6 -1,-0.2 1,-0.3 -2,-0.1 0.824 82.3 41.0 -56.3 -29.5 -0.9 -23.9 -1.0 115 120 A Y T 3 S+ 0 0 187 -3,-0.5 -1,-0.3 2,-0.0 2,-0.2 0.258 81.9 132.9-103.8 12.3 0.2 -25.7 2.2 116 121 A D < - 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0 0 53 -2,-2.7 4,-2.0 -5,-0.3 5,-0.3 -0.973 61.5-148.5-146.1 122.3 -11.0 -29.5 -38.8 147 152 A S H > S+ 0 0 98 -2,-0.4 4,-1.8 1,-0.2 5,-0.2 0.937 102.0 46.8 -53.5 -51.9 -9.1 -32.7 -37.9 148 153 A Y H > S+ 0 0 138 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.859 113.2 47.8 -59.5 -41.1 -6.5 -30.8 -35.8 149 154 A M H 4 S+ 0 0 43 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.793 111.5 48.4 -77.6 -31.3 -9.0 -28.7 -33.9 150 155 A K H < S+ 0 0 73 -4,-2.0 3,-0.3 2,-0.2 4,-0.2 0.898 114.4 45.5 -72.5 -41.7 -11.4 -31.5 -32.9 151 156 A K H < S+ 0 0 169 -4,-1.8 -2,-0.2 -5,-0.3 -1,-0.2 0.755 122.9 33.9 -77.8 -26.9 -8.6 -33.8 -31.6 152 157 A N S >X S+ 0 0 65 -4,-1.3 4,-2.2 -5,-0.2 3,-0.6 0.368 82.8 124.4-106.1 3.3 -6.7 -31.1 -29.7 153 158 A A H 3> S+ 0 0 5 -4,-0.4 4,-2.3 -3,-0.3 5,-0.2 0.726 73.6 43.7 -36.0 -53.6 -9.9 -29.2 -28.7 154 159 A E H 3> S+ 0 0 100 -4,-0.2 4,-2.7 1,-0.2 -1,-0.3 0.955 115.6 48.0 -62.1 -48.9 -9.4 -29.2 -24.9 155 160 A K H <> S+ 0 0 166 -3,-0.6 4,-1.9 1,-0.2 -2,-0.2 0.822 113.0 48.5 -65.3 -31.0 -5.7 -28.4 -25.1 156 161 A L H X S+ 0 0 15 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.877 110.1 52.0 -73.5 -39.2 -6.3 -25.6 -27.5 157 162 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 -5,-0.3 -2,-0.2 0.934 114.1 43.5 -57.1 -47.2 -9.1 -24.2 -25.2 158 163 A V H X S+ 0 0 65 -4,-2.7 4,-1.7 1,-0.2 -2,-0.2 0.836 111.3 54.2 -73.0 -32.4 -6.6 -24.3 -22.4 159 164 A L H X S+ 0 0 85 -4,-1.9 4,-2.2 -5,-0.2 -1,-0.2 0.910 110.0 47.2 -64.8 -41.9 -3.9 -22.8 -24.5 160 165 A F H X S+ 0 0 0 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.938 111.1 48.7 -68.6 -50.4 -6.0 -19.9 -25.4 161 166 A C H X S+ 0 0 11 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.865 112.5 51.3 -54.1 -40.1 -7.3 -19.1 -21.9 162 167 A T H X S+ 0 0 69 -4,-1.7 4,-2.8 2,-0.2 -2,-0.2 0.937 105.1 52.7 -65.8 -49.9 -3.7 -19.2 -20.7 163 168 A M H < S+ 0 0 50 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.829 116.9 42.7 -54.2 -34.5 -2.3 -16.8 -23.3 164 169 A L H < S+ 0 0 2 -4,-1.5 -2,-0.2 -5,-0.2 -1,-0.2 0.916 121.0 37.0 -73.7 -51.3 -5.0 -14.4 -22.2 165 170 A K H X S+ 0 0 74 -4,-2.7 4,-2.1 -5,-0.1 5,-0.2 0.880 96.8 115.8 -73.5 -47.4 -4.8 -14.9 -18.4 166 171 A E T < S- 0 0 57 -4,-2.8 0, 0.0 1,-0.3 0, 0.0 -0.648 77.9 -9.2-107.6 153.2 -1.1 -15.3 -17.7 167 172 A P T > S+ 0 0 68 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 -0.954 122.5 69.1 -90.0 14.7 1.3 -14.2 -16.4 168 173 A Y H > S+ 0 0 90 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.916 101.4 45.5 -58.4 -49.8 -0.8 -11.1 -15.8 169 174 A H H X S+ 0 0 20 -4,-2.1 4,-3.0 1,-0.2 -1,-0.2 0.915 109.8 56.4 -58.5 -45.0 -3.2 -12.7 -13.2 170 175 A H H > S+ 0 0 75 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.886 111.2 43.4 -54.0 -42.5 -0.2 -14.3 -11.4 171 176 A L H X S+ 0 0 71 -4,-1.9 4,-1.9 2,-0.2 6,-1.8 0.864 110.0 54.9 -76.7 -37.1 1.4 -10.9 -11.0 172 177 A N H X S+ 0 0 6 -4,-2.5 4,-1.0 4,-0.3 -2,-0.2 0.968 117.0 40.1 -52.9 -50.2 -1.9 -9.2 -9.9 173 178 A V H < S+ 0 0 4 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.934 120.1 39.5 -67.9 -51.0 -2.1 -11.9 -7.2 174 179 A L H < S+ 0 0 96 -4,-2.9 -3,-0.2 -5,-0.2 -1,-0.2 0.873 137.8 7.6 -74.4 -39.8 1.5 -12.2 -6.0 175 180 A I H < S- 0 0 123 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.181 99.7-111.6-129.6 13.9 2.7 -8.6 -6.0 176 181 A N < - 0 0 117 -4,-1.0 -4,-0.3 -5,-0.4 -3,-0.1 0.862 46.5-174.4 55.4 41.3 -0.6 -6.7 -6.7 177 182 A A - 0 0 25 -6,-1.8 -1,-0.1 -9,-0.1 -2,-0.0 -0.264 36.5 -82.4 -57.7 152.6 0.5 -5.5 -10.2 178 183 A P - 0 0 121 0, 0.0 -1,-0.1 0, 0.0 -6,-0.1 -0.275 43.1-118.5 -63.8 143.6 -2.0 -3.2 -11.9 179 184 A L - 0 0 56 -3,-0.1 2,-0.4 1,-0.1 -80,-0.1 -0.348 32.3-102.1 -71.8 159.4 -5.0 -4.5 -13.7 180 185 A K - 0 0 41 -85,-0.1 -1,-0.1 -2,-0.1 2,-0.1 -0.703 33.1-134.1 -81.2 134.8 -5.5 -3.9 -17.4 181 186 A N > - 0 0 89 -2,-0.4 4,-2.2 1,-0.1 5,-0.2 -0.282 38.4 -87.3 -74.1 175.0 -8.0 -1.2 -18.3 182 187 A K H > S+ 0 0 128 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.836 126.5 51.1 -55.6 -38.6 -10.6 -1.8 -21.0 183 188 A K H > S+ 0 0 141 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.916 110.3 47.4 -68.0 -46.5 -8.3 -0.6 -23.8 184 189 A E H > S+ 0 0 79 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.867 110.4 54.7 -61.9 -39.4 -5.4 -2.8 -22.8 185 190 A Q H X S+ 0 0 9 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.968 110.0 45.3 -54.3 -57.2 -7.8 -5.7 -22.5 186 191 A K H X S+ 0 0 101 -4,-2.2 4,-2.3 1,-0.2 5,-0.2 0.917 114.1 49.8 -52.9 -48.8 -9.0 -5.2 -26.0 187 192 A E H X S+ 0 0 101 -4,-2.7 4,-2.7 1,-0.2 -1,-0.2 0.905 111.8 47.4 -59.4 -44.6 -5.4 -4.8 -27.3 188 193 A H H X S+ 0 0 20 -4,-2.8 4,-3.1 2,-0.2 5,-0.2 0.912 110.4 51.1 -67.4 -42.7 -4.2 -8.0 -25.6 189 194 A V H X S+ 0 0 0 -4,-2.7 4,-3.1 -5,-0.2 5,-0.2 0.945 114.1 44.2 -59.4 -46.8 -7.1 -10.1 -26.8 190 195 A E H X S+ 0 0 90 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.933 113.0 51.5 -65.1 -44.9 -6.5 -9.0 -30.4 191 196 A F H X S+ 0 0 139 -4,-2.7 4,-1.7 -5,-0.2 -2,-0.2 0.955 115.2 42.6 -52.7 -52.2 -2.8 -9.5 -30.0 192 197 A V H X S+ 0 0 5 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.888 109.8 55.9 -64.3 -44.9 -3.3 -13.0 -28.7 193 198 A V H X S+ 0 0 4 -4,-3.1 4,-2.1 -5,-0.2 5,-0.3 0.850 107.7 50.5 -57.6 -36.4 -6.0 -14.0 -31.2 194 199 A N H X>S+ 0 0 85 -4,-2.0 4,-3.4 2,-0.2 5,-0.6 0.973 111.4 44.9 -67.5 -54.8 -3.7 -13.1 -34.1 195 200 A V H X5S+ 0 0 43 -4,-1.7 4,-1.7 3,-0.2 -2,-0.2 0.893 116.0 50.0 -51.5 -44.3 -0.7 -15.2 -32.8 196 201 A F H <5S+ 0 0 39 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.891 120.3 32.2 -64.6 -45.0 -3.1 -18.0 -32.0 197 202 A L H <5S+ 0 0 56 -4,-2.1 -2,-0.2 -5,-0.2 -3,-0.2 0.911 138.2 17.0 -80.6 -42.2 -4.9 -18.1 -35.4 198 203 A N H <5S- 0 0 111 -4,-3.4 -3,-0.2 -5,-0.3 -2,-0.2 0.456 92.7-136.1-117.0 -8.1 -2.0 -17.1 -37.7 199 204 A G << 0 0 37 -4,-1.7 -3,-0.1 -5,-0.6 -1,-0.1 0.179 360.0 360.0 66.7 166.1 1.2 -17.5 -35.8 200 205 A I 0 0 202 -5,-0.1 -1,-0.2 -4,-0.0 -5,-0.1 0.632 360.0 360.0 -78.6 360.0 4.0 -14.9 -35.8