==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 28-MAY-09 3HLX . COMPND 2 MOLECULE: PYRROLOQUINOLINE-QUINONE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: KLEBSIELLA PNEUMONIAE SUBSP. PNEUMONIA . AUTHOR S.PUEHRINGER,R.SCHWARZENBACHER . 508 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21012.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 383 75.4 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 . 10 2.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 79 15.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 276 54.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 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 0 2 2 2 0 0 2 1 1 0 0 4 2 0 0 0 0 0 0 0 2 0 0 2 0 2 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 2 A L 0 0 184 0, 0.0 2,-0.4 0, 0.0 199,-0.0 0.000 360.0 360.0 360.0 138.7 -10.7 19.0 -16.6 2 3 A I + 0 0 26 198,-0.2 3,-0.1 1,-0.2 202,-0.1 -0.636 360.0 168.7 -81.3 126.7 -8.6 16.6 -14.6 3 4 A T S S+ 0 0 117 -2,-0.4 2,-0.5 1,-0.3 197,-0.2 0.747 71.2 42.4-103.1 -43.0 -5.6 15.0 -16.5 4 5 A D S S- 0 0 134 196,-0.1 -1,-0.3 195,-0.1 195,-0.1 -0.941 104.2 -99.3-110.8 125.5 -3.7 13.4 -13.7 5 6 A T - 0 0 74 -2,-0.5 2,-0.2 -3,-0.1 195,-0.1 -0.042 38.1-129.5 -44.3 125.3 -5.8 11.5 -11.2 6 7 A L - 0 0 57 1,-0.1 -1,-0.1 193,-0.1 197,-0.0 -0.516 23.6-105.5 -72.4 149.4 -6.4 13.5 -8.0 7 8 A S > - 0 0 46 -2,-0.2 4,-2.8 1,-0.1 5,-0.3 -0.246 37.4-103.5 -59.9 160.4 -5.8 12.1 -4.6 8 9 A P H > S+ 0 0 68 0, 0.0 4,-2.0 0, 0.0 5,-0.1 0.914 123.7 48.4 -54.5 -40.1 -9.0 11.1 -2.6 9 10 A Q H > S+ 0 0 127 2,-0.2 4,-1.3 1,-0.2 -3,-0.0 0.931 113.1 45.9 -70.3 -42.2 -8.6 14.2 -0.4 10 11 A A H > S+ 0 0 38 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.856 110.3 55.4 -67.6 -34.3 -8.1 16.6 -3.4 11 12 A F H X S+ 0 0 1 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.909 102.1 56.2 -65.8 -39.4 -11.0 14.9 -5.2 12 13 A E H X S+ 0 0 28 -4,-2.0 4,-2.3 -5,-0.3 -1,-0.2 0.914 107.3 49.5 -52.9 -44.4 -13.3 15.7 -2.2 13 14 A E H X S+ 0 0 109 -4,-1.3 4,-1.7 2,-0.2 -1,-0.2 0.850 106.9 54.2 -70.4 -30.9 -12.4 19.4 -2.5 14 15 A A H X S+ 0 0 28 -4,-1.7 4,-0.6 2,-0.2 -1,-0.2 0.879 110.1 48.5 -65.2 -39.3 -13.2 19.3 -6.3 15 16 A L H >< S+ 0 0 1 -4,-2.2 3,-1.3 1,-0.2 -2,-0.2 0.928 110.6 50.5 -63.9 -47.1 -16.7 17.9 -5.5 16 17 A R H >< S+ 0 0 98 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.832 99.6 66.0 -60.8 -30.4 -17.1 20.6 -2.8 17 18 A A H >< S+ 0 0 52 -4,-1.7 3,-1.7 1,-0.3 -1,-0.2 0.719 83.8 74.4 -64.2 -21.0 -16.2 23.3 -5.4 18 19 A K G X< S+ 0 0 39 -3,-1.3 3,-2.2 -4,-0.6 -1,-0.3 0.651 72.6 85.7 -67.3 -13.1 -19.3 22.4 -7.3 19 20 A G G X + 0 0 14 -3,-1.9 3,-1.9 1,-0.3 -1,-0.3 0.727 67.3 80.6 -61.4 -14.7 -21.2 24.3 -4.6 20 21 A D G < S+ 0 0 107 -3,-1.7 -1,-0.3 1,-0.3 -2,-0.1 0.750 96.7 44.2 -55.6 -27.3 -20.5 27.4 -6.6 21 22 A F G < S+ 0 0 42 -3,-2.2 -1,-0.3 -4,-0.1 -2,-0.2 0.221 84.4 133.5-103.9 13.4 -23.5 26.4 -8.7 22 23 A Y S X S- 0 0 12 -3,-1.9 3,-2.2 1,-0.1 4,-0.1 -0.293 70.4-111.2 -66.6 154.3 -25.8 25.4 -5.9 23 24 A H G > S+ 0 0 13 1,-0.3 3,-1.7 2,-0.2 6,-0.3 0.527 105.7 87.2 -68.3 -5.4 -29.5 26.7 -6.0 24 25 A I G 3 S+ 0 0 26 1,-0.2 -1,-0.3 5,-0.1 -2,-0.1 0.760 89.4 55.8 -56.8 -22.0 -28.8 29.0 -3.0 25 26 A H G < S+ 0 0 68 -3,-2.2 -1,-0.2 4,-0.1 -2,-0.2 0.439 81.6 110.6 -92.8 -2.4 -27.7 31.3 -5.8 26 27 A H S X> S- 0 0 0 -3,-1.7 4,-2.3 1,-0.1 3,-0.7 -0.574 75.0-126.4 -72.9 135.9 -31.0 31.2 -7.8 27 28 A P H 3> S+ 0 0 32 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.786 108.4 60.1 -50.7 -30.7 -33.0 34.5 -7.8 28 29 A Y H 3> S+ 0 0 11 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.938 110.4 41.1 -67.1 -42.6 -36.1 32.6 -6.6 29 30 A H H <> S+ 0 0 15 -3,-0.7 4,-2.9 -6,-0.3 -1,-0.2 0.907 112.9 54.1 -66.2 -45.1 -34.3 31.6 -3.4 30 31 A I H X S+ 0 0 64 -4,-2.3 4,-2.4 1,-0.2 6,-0.2 0.922 107.2 51.5 -57.8 -41.8 -32.6 34.9 -3.0 31 32 A A H <>S+ 0 0 30 -4,-2.6 5,-2.4 1,-0.2 6,-0.9 0.881 110.9 47.2 -64.1 -41.8 -36.0 36.7 -3.1 32 33 A M H ><5S+ 0 0 3 -4,-1.7 3,-1.2 4,-0.2 -1,-0.2 0.937 113.3 49.0 -63.2 -45.6 -37.4 34.4 -0.4 33 34 A H H 3<5S+ 0 0 66 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.866 112.0 48.7 -63.1 -36.5 -34.2 34.9 1.8 34 35 A N T 3<5S- 0 0 86 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.454 117.2-108.9 -84.3 -5.7 -34.4 38.7 1.4 35 36 A G T < 5S+ 0 0 24 -3,-1.2 -3,-0.2 -4,-0.4 -2,-0.1 0.632 89.4 111.8 86.5 16.0 -38.1 39.0 2.3 36 37 A N < + 0 0 124 -5,-2.4 -4,-0.2 -6,-0.2 2,-0.2 0.381 44.6 106.9-105.5 5.3 -39.3 39.9 -1.2 37 38 A A - 0 0 12 -6,-0.9 2,-0.2 -5,-0.2 192,-0.0 -0.553 65.4-126.9 -81.8 148.0 -41.2 36.7 -2.0 38 39 A T > - 0 0 63 -2,-0.2 4,-2.2 190,-0.1 5,-0.2 -0.497 21.6-114.2 -84.1 157.4 -45.0 36.6 -2.0 39 40 A R H > S+ 0 0 134 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.898 120.3 55.7 -55.7 -38.3 -47.1 34.2 -0.1 40 41 A E H > S+ 0 0 121 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.899 108.2 47.9 -61.6 -41.5 -48.3 32.7 -3.4 41 42 A Q H > S+ 0 0 32 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.867 113.0 47.7 -64.8 -38.1 -44.6 32.1 -4.3 42 43 A I H X S+ 0 0 0 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.928 113.6 47.1 -68.2 -49.5 -43.9 30.5 -1.0 43 44 A Q H X S+ 0 0 35 -4,-3.0 4,-2.7 1,-0.2 5,-0.2 0.925 112.3 50.5 -58.1 -43.4 -47.0 28.3 -1.2 44 45 A G H X S+ 0 0 7 -4,-2.5 4,-2.4 -5,-0.2 5,-0.2 0.885 110.4 49.8 -64.5 -38.2 -46.1 27.3 -4.8 45 46 A W H X S+ 0 0 7 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.920 111.8 47.3 -62.0 -48.4 -42.6 26.4 -3.8 46 47 A V H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.948 114.6 47.1 -60.9 -42.1 -43.8 24.2 -0.8 47 48 A A H < S+ 0 0 6 -4,-2.7 4,-0.5 2,-0.2 -2,-0.2 0.909 117.4 41.7 -68.3 -42.8 -46.3 22.4 -3.1 48 49 A N H >X S+ 0 0 1 -4,-2.4 3,-1.5 -5,-0.2 4,-0.7 0.931 110.5 55.4 -74.1 -39.4 -43.8 21.8 -5.9 49 50 A R H 3X S+ 0 0 19 -4,-3.0 4,-2.5 1,-0.3 3,-0.5 0.796 94.3 70.9 -64.9 -23.6 -40.9 20.8 -3.7 50 51 A F H 3X S+ 0 0 3 -4,-1.5 4,-2.4 1,-0.2 -1,-0.3 0.835 91.9 58.7 -57.4 -33.5 -43.2 18.1 -2.2 51 52 A Y H <> S+ 0 0 2 -3,-1.5 4,-0.7 -4,-0.5 -1,-0.2 0.870 107.1 45.9 -66.0 -38.2 -42.9 16.3 -5.5 52 53 A Y H >X S+ 0 0 25 -4,-0.7 4,-1.6 -3,-0.5 3,-0.8 0.939 112.5 51.4 -63.3 -47.3 -39.1 16.2 -5.0 53 54 A Q H 3< S+ 0 0 6 -4,-2.5 -2,-0.2 1,-0.3 -1,-0.2 0.860 110.2 47.4 -59.4 -41.5 -39.5 15.1 -1.4 54 55 A T H 3< S+ 0 0 21 -4,-2.4 4,-0.4 1,-0.2 -1,-0.3 0.631 110.1 54.7 -75.7 -14.3 -41.8 12.2 -2.3 55 56 A T H S+ 0 0 10 0, 0.0 4,-2.3 0, 0.0 -1,-0.2 0.852 112.3 54.4 -61.0 -30.8 -37.5 7.4 -1.3 58 59 A L H > S+ 0 0 66 -4,-0.4 4,-2.2 -3,-0.3 -2,-0.2 0.942 111.9 43.4 -63.2 -47.9 -38.3 6.2 -4.8 59 60 A K H X S+ 0 0 4 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.862 112.8 51.1 -67.5 -36.4 -34.9 7.0 -6.1 60 61 A D H X S+ 0 0 1 -4,-2.5 4,-2.4 -5,-0.3 -2,-0.2 0.896 110.0 50.2 -68.5 -37.7 -33.1 5.6 -3.0 61 62 A A H X S+ 0 0 46 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.903 108.4 54.7 -63.0 -37.7 -35.1 2.3 -3.4 62 63 A A H X S+ 0 0 13 -4,-2.2 4,-0.9 2,-0.2 -2,-0.2 0.885 107.4 48.8 -61.9 -42.1 -34.0 2.4 -7.1 63 64 A I H >< S+ 0 0 3 -4,-1.9 3,-1.0 1,-0.2 -2,-0.2 0.947 110.7 51.3 -59.8 -48.4 -30.3 2.6 -6.0 64 65 A M H >< S+ 0 0 38 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.877 104.6 56.8 -55.5 -43.1 -30.9 -0.3 -3.6 65 66 A A H 3< S+ 0 0 85 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.747 111.1 43.9 -63.0 -23.9 -32.4 -2.4 -6.4 66 67 A N T << S+ 0 0 67 -3,-1.0 70,-0.5 -4,-0.9 -1,-0.3 0.271 97.0 90.0 -99.0 5.3 -29.2 -2.0 -8.4 67 68 A C < - 0 0 5 -3,-1.6 6,-0.1 -4,-0.2 -1,-0.1 -0.875 46.5-178.2-115.1 99.9 -26.8 -2.6 -5.5 68 69 A P + 0 0 112 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 0.412 57.5 100.1 -75.4 2.7 -25.7 -6.2 -4.8 69 70 A D > - 0 0 68 1,-0.2 4,-2.2 -5,-0.1 5,-0.2 -0.814 55.8-164.1 -92.6 106.9 -23.6 -5.2 -1.8 70 71 A A H > S+ 0 0 29 -2,-0.8 4,-2.3 1,-0.2 5,-0.2 0.855 88.3 58.3 -60.1 -36.2 -25.5 -5.9 1.5 71 72 A Q H > S+ 0 0 137 2,-0.2 4,-1.1 1,-0.2 -1,-0.2 0.937 108.9 44.3 -56.7 -50.3 -23.2 -3.7 3.5 72 73 A T H >> S+ 0 0 12 1,-0.2 4,-2.8 2,-0.2 3,-0.5 0.912 112.5 51.7 -63.2 -42.9 -24.0 -0.7 1.4 73 74 A R H 3X S+ 0 0 94 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.838 102.5 60.0 -63.4 -35.1 -27.8 -1.4 1.4 74 75 A R H 3< S+ 0 0 189 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.825 114.2 36.9 -60.8 -35.8 -27.8 -1.7 5.3 75 76 A K H X< S+ 0 0 119 -4,-1.1 3,-1.4 -3,-0.5 4,-0.3 0.881 114.8 54.0 -79.0 -46.6 -26.6 1.9 5.4 76 77 A W H >X S+ 0 0 2 -4,-2.8 3,-2.0 1,-0.3 4,-0.6 0.834 93.9 68.5 -61.4 -32.4 -28.6 3.3 2.5 77 78 A V H >X S+ 0 0 49 -4,-2.1 4,-2.3 1,-0.3 3,-0.6 0.759 83.2 74.7 -63.0 -21.8 -32.0 2.1 3.7 78 79 A Q H <> S+ 0 0 92 -3,-1.4 4,-2.8 1,-0.2 -1,-0.3 0.836 88.7 60.8 -60.3 -30.1 -31.8 4.7 6.6 79 80 A R H <> S+ 0 0 9 -3,-2.0 4,-1.6 -4,-0.3 -1,-0.2 0.895 105.1 46.8 -60.9 -43.5 -32.5 7.3 3.9 80 81 A I H - 0 0 57 -3,-0.2 4,-0.5 -6,-0.0 3,-0.2 -0.325 42.4-168.9 173.8 -80.9 -43.6 10.6 11.3 91 92 A G H > - 0 0 22 1,-0.2 4,-1.8 2,-0.1 -8,-0.3 -0.128 47.9 -59.9 84.7 174.4 -40.6 11.1 9.0 92 93 A G H > S+ 0 0 4 -10,-2.3 4,-2.2 2,-0.2 -9,-0.2 0.785 128.0 55.9 -66.1 -36.9 -39.6 13.8 6.5 93 94 A I H > S+ 0 0 30 -10,-2.4 4,-2.0 2,-0.2 -1,-0.2 0.943 111.0 46.2 -64.3 -43.9 -42.6 13.5 4.2 94 95 A E H X S+ 0 0 61 -4,-0.5 4,-2.0 -11,-0.5 -2,-0.2 0.890 110.6 53.7 -62.9 -37.8 -45.0 14.1 7.1 95 96 A A H X S+ 0 0 2 -4,-1.8 4,-1.6 1,-0.2 79,-0.3 0.894 106.9 51.6 -65.6 -36.5 -42.8 17.0 8.2 96 97 A W H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.900 106.4 53.8 -66.9 -37.7 -43.1 18.5 4.7 97 98 A L H X S+ 0 0 2 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.891 106.5 52.9 -62.0 -36.8 -46.9 18.2 5.0 98 99 A R H X S+ 0 0 62 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.846 105.6 53.3 -67.9 -32.9 -46.7 20.1 8.2 99 100 A L H X S+ 0 0 0 -4,-1.6 4,-1.1 2,-0.2 -2,-0.2 0.895 107.3 53.5 -63.2 -42.2 -44.7 22.9 6.4 100 101 A G H ><>S+ 0 0 1 -4,-2.4 5,-2.8 1,-0.2 3,-0.8 0.939 109.2 46.2 -53.8 -50.5 -47.5 23.0 4.0 101 102 A E H ><5S+ 0 0 97 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.857 107.5 59.4 -60.3 -33.9 -50.0 23.5 6.8 102 103 A A H 3<5S+ 0 0 6 -4,-1.9 66,-1.5 1,-0.3 -1,-0.2 0.715 107.9 45.0 -70.1 -19.5 -47.7 26.2 8.2 103 104 A V T <<5S- 0 0 1 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.224 128.8 -92.4-108.0 10.8 -48.0 28.2 5.0 104 105 A G T < 5S+ 0 0 50 -3,-1.3 2,-0.4 1,-0.3 -3,-0.2 0.546 83.6 126.0 94.7 8.1 -51.7 27.8 4.6 105 106 A L < - 0 0 20 -5,-2.8 -1,-0.3 -6,-0.2 -2,-0.2 -0.802 54.2-125.6 -99.8 141.6 -52.0 24.7 2.4 106 107 A S > - 0 0 56 -2,-0.4 4,-1.3 1,-0.1 3,-0.2 -0.435 25.9-110.9 -75.6 161.0 -54.1 21.7 3.3 107 108 A R H >> S+ 0 0 90 1,-0.2 4,-3.1 2,-0.2 3,-0.6 0.909 121.8 54.4 -52.7 -44.9 -52.7 18.1 3.3 108 109 A D H 3> S+ 0 0 91 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.877 98.6 62.0 -61.7 -37.5 -54.9 17.4 0.2 109 110 A D H 34 S+ 0 0 38 2,-0.2 6,-0.5 1,-0.2 5,-0.4 0.875 116.4 32.0 -52.0 -43.0 -53.3 20.5 -1.7 110 111 A L H X< S+ 0 0 5 -4,-1.3 3,-1.5 -3,-0.6 -2,-0.2 0.940 118.5 51.4 -81.3 -46.1 -49.9 18.7 -1.4 111 112 A L H 3< S+ 0 0 92 -4,-3.1 -3,-0.2 1,-0.3 -2,-0.2 0.822 103.8 58.6 -66.8 -32.7 -51.0 15.0 -1.6 112 113 A S T 3< S- 0 0 37 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.1 0.717 89.9-149.7 -65.5 -21.8 -53.1 15.5 -4.8 113 114 A E < + 0 0 24 -3,-1.5 3,-0.4 -4,-0.2 -3,-0.1 0.785 53.3 134.3 52.7 30.9 -50.0 16.8 -6.6 114 115 A R + 0 0 93 -5,-0.4 130,-0.1 1,-0.2 -1,-0.1 0.746 66.0 51.9 -78.7 -24.3 -52.3 19.0 -8.7 115 116 A H S S+ 0 0 66 -6,-0.5 2,-0.4 -5,-0.1 -1,-0.2 0.524 76.9 117.5 -90.2 -0.6 -50.1 22.1 -8.3 116 117 A V - 0 0 2 -3,-0.4 -68,-0.1 -69,-0.1 -72,-0.0 -0.488 64.0-133.0 -75.0 118.4 -46.9 20.4 -9.4 117 118 A L >> - 0 0 3 -2,-0.4 4,-2.6 1,-0.1 3,-0.6 -0.396 12.7-120.9 -70.8 147.3 -45.7 22.2 -12.6 118 119 A P H 3> S+ 0 0 2 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.857 112.8 55.0 -60.8 -37.4 -44.6 20.1 -15.7 119 120 A G H 3> S+ 0 0 19 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.852 110.8 46.0 -65.9 -31.1 -41.1 21.7 -15.7 120 121 A V H <> S+ 0 0 1 -3,-0.6 4,-2.8 2,-0.2 5,-0.3 0.956 112.7 51.1 -67.9 -48.3 -40.7 20.6 -12.0 121 122 A R H X S+ 0 0 1 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.898 110.1 48.4 -52.2 -47.5 -42.0 17.2 -12.8 122 123 A F H X S+ 0 0 4 -4,-2.8 4,-1.5 -5,-0.2 -1,-0.2 0.914 113.1 47.6 -68.8 -34.4 -39.6 16.6 -15.7 123 124 A A H X S+ 0 0 0 -4,-1.5 4,-1.1 -5,-0.2 -2,-0.2 0.944 115.5 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90.6 75.0 -75.3 -16.8 -22.9 9.7 -5.4 142 143 A S G >< S+ 0 0 0 -4,-1.2 3,-0.6 -3,-0.4 -1,-0.3 0.632 81.4 74.9 -68.5 -6.3 -25.4 12.1 -7.2 143 144 A S G X + 0 0 1 -3,-1.5 3,-2.5 -4,-0.3 -1,-0.3 0.595 67.6 98.9 -68.8 -14.2 -26.8 12.6 -3.7 144 145 A L G X + 0 0 1 -3,-1.9 3,-1.8 1,-0.3 -1,-0.2 0.493 51.3 84.8 -75.4 -0.1 -23.8 14.8 -2.9 145 146 A T G X> S+ 0 0 4 -3,-0.6 3,-2.2 1,-0.3 4,-0.5 0.754 74.8 81.4 -58.5 -20.2 -25.5 18.1 -3.5 146 147 A E G <4 S+ 0 0 23 -3,-2.5 3,-0.5 1,-0.3 -1,-0.3 0.701 72.2 75.9 -53.8 -22.0 -26.4 17.3 0.2 147 148 A L G <4 S+ 0 0 22 -3,-1.8 -1,-0.3 1,-0.2 4,-0.2 0.827 102.6 37.9 -53.3 -34.2 -22.9 18.7 1.0 148 149 A F T <> S+ 0 0 23 -3,-2.2 4,-1.2 -4,-0.2 3,-0.3 0.486 96.7 85.6 -97.1 -7.8 -24.5 22.2 0.4 149 150 A A H X S+ 0 0 9 -4,-0.5 4,-2.7 -3,-0.5 5,-0.3 0.889 77.4 59.8 -76.6 -41.6 -27.9 21.6 2.0 150 151 A P H > S+ 0 0 34 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.886 105.3 53.8 -52.6 -38.5 -27.2 22.3 5.7 151 152 A Q H > S+ 0 0 136 -3,-0.3 4,-1.7 2,-0.2 -2,-0.2 0.913 111.6 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46.5 -59.4 -35.9 -39.1 34.2 10.9 162 163 A Q H 4 S+ 0 0 131 -3,-0.5 -2,-0.2 -4,-0.3 -3,-0.1 0.833 123.4 31.9 -68.4 -41.3 -38.2 37.9 10.5 163 164 A H H < S+ 0 0 74 -4,-1.4 -3,-0.2 1,-0.2 -1,-0.1 0.817 129.9 32.4 -91.7 -28.5 -39.8 38.4 7.1 164 165 A Y >< + 0 0 7 -4,-3.3 3,-2.0 -5,-0.2 -1,-0.2 -0.606 61.3 163.0-131.6 63.3 -42.7 36.0 7.2 165 166 A P T 3 + 0 0 97 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.674 69.8 71.1 -64.2 -14.4 -43.9 35.9 10.8 166 167 A W T 3 S+ 0 0 94 -3,-0.1 2,-0.6 2,-0.1 -2,-0.0 0.525 71.6 101.3 -73.7 -13.3 -47.2 34.3 9.7 167 168 A I S < S- 0 0 4 -3,-2.0 -64,-0.2 -7,-0.2 -65,-0.1 -0.693 84.3-117.0 -76.3 119.9 -45.4 31.0 8.9 168 169 A K > - 0 0 107 -66,-1.5 3,-1.8 -2,-0.6 4,-0.3 -0.249 13.5-119.6 -66.5 152.5 -46.2 28.8 11.9 169 170 A E G > S+ 0 0 134 1,-0.3 3,-1.8 2,-0.2 4,-0.2 0.820 109.9 63.8 -61.7 -37.1 -43.4 27.6 14.1 170 171 A E G > S+ 0 0 116 1,-0.3 3,-1.7 2,-0.2 4,-0.3 0.797 88.2 73.9 -59.1 -27.8 -44.1 23.9 13.4 171 172 A G G < S+ 0 0 1 -3,-1.8 3,-0.4 1,-0.3 4,-0.3 0.717 87.2 60.1 -56.2 -26.5 -43.3 24.5 9.8 172 173 A Y G <> S+ 0 0 22 -3,-1.8 4,-2.0 -4,-0.3 -1,-0.3 0.442 75.4 94.4 -87.3 -1.7 -39.5 24.8 10.5 173 174 A F H <> S+ 0 0 114 -3,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.915 82.4 52.8 -61.2 -42.8 -39.2 21.2 11.9 174 175 A F H > S+ 0 0 3 -3,-0.4 4,-1.9 -79,-0.3 -1,-0.2 0.952 108.7 48.2 -59.8 -50.1 -38.1 19.7 8.6 175 176 A F H > S+ 0 0 0 -4,-0.3 4,-0.8 1,-0.2 -1,-0.2 0.900 113.0 48.4 -60.9 -43.3 -35.3 22.1 7.9 176 177 A R H >X S+ 0 0 145 -4,-2.0 3,-0.9 1,-0.2 4,-0.6 0.925 108.0 54.3 -63.5 -38.3 -33.9 21.7 11.5 177 178 A S H >X S+ 0 0 24 -4,-2.6 4,-1.8 1,-0.2 3,-0.7 0.843 103.8 57.6 -61.2 -36.8 -34.1 17.8 11.2 178 179 A R H 3X S+ 0 0 19 -4,-1.9 4,-2.3 1,-0.2 5,-0.5 0.737 85.8 76.8 -71.8 -18.0 -31.9 18.0 8.0 179 180 A L H X S+ 0 0 18 -4,-2.7 4,-2.4 1,-0.2 3,-1.2 0.918 107.1 46.5 -53.8 -52.0 -25.7 11.1 4.7 186 187 A V H 3X S+ 0 0 10 -4,-2.0 4,-2.6 1,-0.3 5,-0.3 0.740 98.2 69.9 -70.2 -19.6 -22.6 12.7 3.1 187 188 A E H 3< S+ 0 0 131 -4,-1.0 4,-0.4 -3,-0.4 -1,-0.3 0.750 111.1 35.7 -63.8 -23.4 -20.3 10.9 5.5 188 189 A H H S+ 0 0 55 -4,-0.4 4,-1.8 -5,-0.3 5,-0.2 0.930 111.9 47.2 -58.7 -44.1 -16.5 7.6 1.3 192 193 A L H X S+ 0 0 26 -4,-2.3 4,-2.6 2,-0.2 5,-0.3 0.937 113.1 48.0 -58.9 -49.0 -18.2 5.9 -1.6 193 194 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.900 112.1 48.1 -62.7 -40.0 -17.1 8.6 -4.1 194 195 A K H < S+ 0 0 66 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.834 115.3 44.6 -75.1 -31.5 -13.5 8.6 -2.9 195 196 A A H < S+ 0 0 76 -4,-1.8 -2,-0.2 -5,-0.2 -1,-0.2 0.889 121.3 38.7 -71.2 -44.4 -13.2 4.8 -3.1 196 197 A Y H < S+ 0 0 58 -4,-2.6 2,-1.8 -5,-0.2 -2,-0.2 0.884 104.2 65.3 -77.5 -43.5 -14.9 4.5 -6.5 197 198 A C < + 0 0 2 -4,-2.6 -1,-0.2 -5,-0.3 -186,-0.1 -0.536 58.9 139.5 -90.3 78.0 -13.5 7.5 -8.4 198 199 A D + 0 0 113 -2,-1.8 2,-0.3 -3,-0.2 -1,-0.2 0.089 54.3 57.0-111.6 17.2 -9.9 6.4 -8.5 199 200 A S S > S- 0 0 30 1,-0.1 4,-2.5 -3,-0.1 5,-0.2 -0.962 85.2-113.8-140.6 156.3 -9.0 7.5 -12.1 200 201 A A H > S+ 0 0 17 -2,-0.3 4,-2.6 1,-0.2 5,-0.3 0.912 117.6 55.1 -56.4 -39.6 -9.1 10.9 -14.0 201 202 A E H > S+ 0 0 119 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.932 111.2 42.3 -62.4 -44.4 -11.8 9.4 -16.3 202 203 A K H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.880 113.8 52.7 -72.6 -33.1 -14.1 8.5 -13.3 203 204 A Q H X S+ 0 0 2 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.916 110.5 45.6 -67.9 -45.0 -13.4 11.7 -11.6 204 205 A N H X S+ 0 0 37 -4,-2.6 4,-1.9 1,-0.2 -1,-0.2 0.908 113.1 51.4 -64.2 -42.1 -14.4 13.9 -14.6 205 206 A R H X S+ 0 0 23 -4,-2.0 4,-2.2 -5,-0.3 -2,-0.2 0.910 109.4 50.2 -61.2 -40.8 -17.5 11.8 -15.2 206 207 A M H X S+ 0 0 5 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.885 106.9 53.9 -65.9 -39.5 -18.6 12.2 -11.5 207 208 A L H X S+ 0 0 28 -4,-2.1 4,-1.9 1,-0.2 -1,-0.2 0.895 109.7 48.7 -62.4 -36.8 -18.1 15.9 -11.7 208 209 A E H X S+ 0 0 34 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.874 108.7 52.9 -67.5 -39.6 -20.4 15.9 -14.7 209 210 A I H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.920 109.0 50.0 -57.6 -43.6 -23.0 13.8 -12.9 210 211 A L H X S+ 0 0 4 -4,-2.6 4,-2.5 1,-0.2 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4,-1.7 1,-0.2 -1,-0.2 0.935 109.6 46.0 -57.6 -43.3 -37.1 23.3 -10.8 221 222 A L H X S+ 0 0 7 -4,-1.5 4,-2.1 1,-0.2 -2,-0.2 0.841 107.0 57.9 -72.7 -29.7 -36.7 26.9 -9.7 222 223 A D H X S+ 0 0 21 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.906 106.3 49.9 -61.3 -41.9 -36.8 28.2 -13.3 223 224 A A H X S+ 0 0 19 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.904 111.7 47.3 -63.7 -41.2 -40.3 26.5 -13.7 224 225 A M H X S+ 0 0 3 -4,-1.7 4,-2.4 1,-0.2 5,-0.5 0.805 109.4 54.6 -72.7 -30.9 -41.5 28.2 -10.5 225 226 A T H X>S+ 0 0 2 -4,-2.1 5,-2.1 3,-0.2 4,-1.9 0.942 108.6 48.3 -60.0 -52.4 -40.1 31.5 -11.6 226 227 A M H <5S+ 0 0 5 -4,-2.3 6,-2.8 3,-0.2 -2,-0.2 0.921 120.9 36.5 -55.6 -45.5 -42.1 31.3 -14.9 227 228 A A H <5S+ 0 0 11 -4,-2.0 4,-0.2 4,-0.2 -2,-0.2 0.912 130.8 22.7 -74.2 -48.8 -45.3 30.4 -13.2 228 229 A Y H <5S+ 0 0 36 -4,-2.4 -3,-0.2 -5,-0.2 -2,-0.2 0.630 130.3 32.8-103.4 -19.0 -45.3 32.4 -9.9 229 230 A A T <5S+ 0 0 34 -4,-1.9 -3,-0.2 -5,-0.5 -4,-0.1 0.742 126.8 33.4-104.4 -34.6 -43.0 35.4 -10.5 230 231 A L S - 0 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