==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 06-OCT-06 2IND . COMPND 2 MOLECULE: TOLUENE, O-XYLENE MONOOXYGENASE OXYGENASE . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS STUTZERI; . AUTHOR M.S.MCCORMICK,M.H.SAZINSKY,K.L.CONDON,S.J.LIPPARD . 897 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31411.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 656 73.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 27 3.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.2 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 . 2 0.2 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 . 1 0.1 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 . 24 2.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 121 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 420 46.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 39 4.3 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 4 0 3 4 3 6 3 1 0 3 0 1 0 2 1 0 0 0 2 1 2 0 0 0 1 0 2 RESIDUES PER ALPHA HELIX . 1 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 0 PARALLEL BRIDGES PER LADDER . 5 0 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 1 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 2 A S 0 0 73 0, 0.0 2,-0.3 0, 0.0 589,-0.2 0.000 360.0 360.0 360.0 166.1 -44.2 87.2 -43.6 2 3 A M - 0 0 82 588,-0.1 2,-0.1 586,-0.0 3,-0.0 -0.812 360.0-112.6-113.7 154.5 -46.0 84.0 -42.7 3 4 A L - 0 0 36 -2,-0.3 2,-0.3 1,-0.1 3,-0.0 -0.431 36.3-104.4 -79.3 160.0 -47.8 83.0 -39.4 4 5 A K >> - 0 0 136 1,-0.1 3,-1.5 -2,-0.1 4,-0.5 -0.659 30.2-121.9 -82.2 143.0 -46.3 80.3 -37.2 5 6 A R H >> S+ 0 0 73 -2,-0.3 4,-2.7 1,-0.3 3,-1.9 0.908 110.7 59.8 -52.5 -46.7 -48.4 77.1 -37.6 6 7 A E H 34 S+ 0 0 133 1,-0.3 4,-0.3 2,-0.2 -1,-0.3 0.738 96.3 64.5 -55.0 -25.0 -49.2 77.0 -33.9 7 8 A D H <4 S+ 0 0 71 -3,-1.5 -1,-0.3 1,-0.1 -2,-0.2 0.724 121.7 13.1 -73.5 -22.4 -50.8 80.4 -34.2 8 9 A W H XX S+ 0 0 15 -3,-1.9 3,-1.4 -4,-0.5 4,-0.7 0.524 93.2 100.9-131.0 -11.2 -53.6 79.2 -36.5 9 10 A Y H >X S+ 0 0 4 -4,-2.7 3,-2.0 1,-0.3 4,-0.6 0.877 77.8 61.9 -44.5 -52.6 -53.7 75.4 -36.5 10 11 A D H >4 S+ 0 0 97 -4,-0.3 3,-1.1 1,-0.3 -1,-0.3 0.801 96.2 60.7 -45.2 -39.1 -56.7 75.2 -34.1 11 12 A L H X4 S+ 0 0 10 -3,-1.4 3,-1.4 1,-0.2 -1,-0.3 0.805 92.4 65.0 -63.5 -28.9 -58.9 77.0 -36.5 12 13 A T H << S+ 0 0 6 -3,-2.0 -1,-0.2 -4,-0.7 -2,-0.2 0.770 111.6 36.9 -65.6 -23.0 -58.5 74.3 -39.2 13 14 A R T << S+ 0 0 35 -3,-1.1 2,-1.0 -4,-0.6 3,-0.3 0.058 85.7 101.9-116.0 21.3 -60.3 71.9 -36.8 14 15 A T < + 0 0 54 -3,-1.4 -1,-0.1 1,-0.2 -3,-0.1 -0.628 49.4 117.3-101.9 69.8 -62.8 74.3 -35.4 15 16 A T + 0 0 0 -2,-1.0 -1,-0.2 603,-0.1 2,-0.1 0.463 29.7 111.6-119.8 -3.2 -65.5 72.9 -37.6 16 17 A N + 0 0 7 -3,-0.3 2,-0.3 24,-0.1 102,-0.0 -0.467 39.6 173.6 -74.0 145.3 -68.2 71.3 -35.4 17 18 A W - 0 0 6 -2,-0.1 -2,-0.0 598,-0.1 659,-0.0 -0.954 38.3 -99.0-146.1 163.8 -71.6 73.0 -35.4 18 19 A T - 0 0 74 -2,-0.3 5,-0.0 657,-0.1 -2,-0.0 -0.776 40.8-132.6 -91.4 107.9 -75.0 72.3 -34.0 19 20 A P + 0 0 18 0, 0.0 5,-0.2 0, 0.0 670,-0.1 -0.174 34.0 164.2 -57.3 150.2 -77.3 70.9 -36.7 20 21 A K + 0 0 138 3,-0.1 3,-0.1 668,-0.1 669,-0.1 0.552 69.2 51.5-138.4 -36.4 -80.8 72.4 -37.0 21 22 A Y S S+ 0 0 54 667,-0.1 2,-0.3 2,-0.0 668,-0.0 0.568 126.1 19.0 -87.3 -7.9 -82.3 71.4 -40.3 22 23 A V S S- 0 0 8 0, 0.0 2,-0.1 0, 0.0 671,-0.1 -0.916 95.3 -99.9-149.1 161.9 -81.6 67.7 -39.6 23 24 A T > - 0 0 78 -2,-0.3 4,-2.8 1,-0.1 3,-0.3 -0.489 27.9-113.1 -89.7 162.3 -80.8 66.1 -36.3 24 25 A E H > S+ 0 0 63 1,-0.2 4,-3.3 2,-0.2 -1,-0.1 0.882 118.4 51.4 -59.1 -40.9 -77.4 65.1 -35.0 25 26 A N H 4 S+ 0 0 109 2,-0.2 -1,-0.2 1,-0.2 5,-0.1 0.802 110.6 49.1 -68.4 -28.7 -78.2 61.4 -35.2 26 27 A E H 4 S+ 0 0 93 -3,-0.3 -2,-0.2 1,-0.2 -1,-0.2 0.931 116.2 42.6 -73.0 -44.7 -79.3 61.9 -38.8 27 28 A L H < S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.866 129.9 28.0 -68.0 -38.1 -76.1 63.8 -39.6 28 29 A F S < S- 0 0 4 -4,-3.3 -1,-0.3 -5,-0.2 7,-0.2 -0.669 84.0-158.4-125.3 74.1 -73.9 61.3 -37.6 29 30 A P >> - 0 0 17 0, 0.0 4,-2.8 0, 0.0 3,-2.2 -0.330 19.5-130.4 -56.8 126.7 -75.7 57.9 -37.7 30 31 A E H 3> S+ 0 0 81 1,-0.3 4,-2.2 2,-0.2 6,-0.1 0.815 104.3 61.2 -47.0 -42.1 -74.4 55.8 -34.8 31 32 A E H 34 S+ 0 0 100 1,-0.2 -1,-0.3 2,-0.2 508,-0.1 0.745 119.0 29.0 -62.0 -21.9 -73.7 52.8 -37.0 32 33 A M H <4 S+ 0 0 1 -3,-2.2 152,-3.2 151,-0.2 -2,-0.2 0.720 129.6 38.5-106.4 -30.2 -71.2 54.9 -38.9 33 34 A S H < S- 0 0 1 -4,-2.8 152,-1.3 150,-0.3 85,-0.2 0.885 74.2-162.9 -89.8 -44.7 -70.1 57.3 -36.2 34 35 A G < + 0 0 0 -4,-2.2 -4,-0.1 -5,-0.2 -3,-0.1 0.920 28.5 155.6 59.8 44.9 -69.9 55.2 -33.1 35 36 A A > - 0 0 2 -7,-0.2 3,-1.9 150,-0.1 -1,-0.1 0.711 38.0-152.5 -72.9 -20.6 -70.0 58.2 -30.7 36 37 A R T 3 - 0 0 45 1,-0.3 3,-0.1 -6,-0.1 -1,-0.0 0.850 62.4 -51.3 51.3 47.9 -71.4 55.8 -28.2 37 38 A G T 3 S+ 0 0 80 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.239 103.4 132.9 79.7 -16.7 -73.3 58.3 -26.1 38 39 A I < - 0 0 13 -3,-1.9 -1,-0.3 1,-0.1 5,-0.1 -0.524 60.4-113.7 -70.7 133.3 -70.2 60.6 -25.7 39 40 A S > - 0 0 62 -2,-0.2 4,-2.1 1,-0.1 5,-0.2 -0.162 13.7-118.7 -66.1 158.4 -71.2 64.2 -26.5 40 41 A M H > S+ 0 0 15 1,-0.2 4,-1.4 2,-0.2 -1,-0.1 0.911 118.5 53.5 -62.0 -41.1 -69.9 66.2 -29.4 41 42 A E H 4 S+ 0 0 153 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.882 109.0 48.8 -60.9 -39.4 -68.3 68.6 -27.0 42 43 A A H >4 S+ 0 0 21 1,-0.2 3,-1.2 2,-0.2 -1,-0.2 0.843 108.2 52.9 -70.0 -35.5 -66.5 65.7 -25.3 43 44 A W H >< S+ 0 0 3 -4,-2.1 3,-1.7 1,-0.2 -1,-0.2 0.767 95.7 72.1 -71.3 -23.0 -65.3 64.3 -28.6 44 45 A E T 3< S+ 0 0 75 -4,-1.4 -1,-0.2 1,-0.3 -2,-0.2 0.564 77.9 74.6 -68.0 -11.2 -63.8 67.7 -29.3 45 46 A K T < + 0 0 154 -3,-1.2 -1,-0.3 -4,-0.2 -2,-0.1 0.599 68.3 121.9 -77.4 -7.2 -61.1 67.2 -26.7 46 47 A Y < - 0 0 8 -3,-1.7 2,-0.4 -4,-0.1 75,-0.3 -0.338 42.3-177.3 -54.4 126.9 -59.6 64.9 -29.3 47 48 A D - 0 0 82 74,-0.1 -1,-0.1 75,-0.0 -2,-0.0 -0.859 19.7-137.7-138.7 102.0 -56.1 66.3 -30.0 48 49 A E - 0 0 0 -2,-0.4 3,-0.1 1,-0.1 188,-0.1 -0.279 3.2-149.0 -59.5 135.8 -53.9 64.7 -32.6 49 50 A P S S+ 0 0 72 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.800 89.2 51.1 -75.9 -30.8 -50.2 64.2 -31.6 50 51 A Y S S- 0 0 128 182,-0.2 2,-0.2 2,-0.0 185,-0.1 -0.894 78.1-171.2-113.4 103.2 -48.9 64.6 -35.1 51 52 A K + 0 0 59 -2,-0.7 2,-0.3 -3,-0.1 -42,-0.0 -0.600 9.6 168.3 -92.7 152.2 -50.3 67.7 -36.8 52 53 A I - 0 0 11 -2,-0.2 2,-0.3 -43,-0.1 76,-0.1 -0.957 20.2-143.1-161.8 143.2 -50.0 68.8 -40.4 53 54 A T > - 0 0 7 -2,-0.3 4,-2.7 1,-0.1 3,-0.2 -0.719 33.1-104.2-107.6 161.6 -51.6 71.4 -42.7 54 55 A Y H > S+ 0 0 4 -2,-0.3 4,-2.4 1,-0.2 5,-0.3 0.902 118.4 48.9 -50.2 -51.4 -52.6 71.1 -46.4 55 56 A P H > S+ 0 0 19 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.892 112.5 47.6 -58.9 -41.2 -49.6 73.1 -47.7 56 57 A E H > S+ 0 0 64 -3,-0.2 4,-2.6 2,-0.2 5,-0.3 0.938 112.2 52.3 -64.3 -45.7 -47.1 71.1 -45.7 57 58 A Y H X S+ 0 0 2 -4,-2.7 4,-3.0 1,-0.2 5,-0.4 0.963 109.3 44.6 -55.4 -60.3 -48.7 67.9 -46.8 58 59 A V H X S+ 0 0 0 -4,-2.4 4,-0.7 1,-0.2 -1,-0.2 0.811 116.5 48.8 -58.1 -30.0 -48.6 68.5 -50.6 59 60 A S H X S+ 0 0 51 -4,-1.4 4,-1.6 -5,-0.3 -1,-0.2 0.954 116.1 39.9 -74.5 -51.2 -45.1 69.8 -50.4 60 61 A I H X S+ 0 0 79 -4,-2.6 4,-1.9 1,-0.2 -2,-0.2 0.909 116.9 48.5 -64.5 -46.1 -43.6 67.0 -48.3 61 62 A Q H X S+ 0 0 0 -4,-3.0 4,-1.6 -5,-0.3 -1,-0.2 0.729 105.5 60.9 -69.2 -21.9 -45.5 64.2 -50.1 62 63 A R H X S+ 0 0 81 -4,-0.7 4,-2.1 -5,-0.4 -1,-0.2 0.942 107.6 43.4 -68.0 -47.1 -44.5 65.6 -53.4 63 64 A E H X S+ 0 0 115 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.857 107.1 60.3 -68.3 -32.9 -40.8 65.1 -52.6 64 65 A K H X S+ 0 0 42 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.944 111.4 39.7 -59.7 -46.2 -41.4 61.6 -51.2 65 66 A D H X S+ 0 0 4 -4,-1.6 4,-2.8 2,-0.2 5,-0.4 0.865 108.9 61.0 -70.8 -35.4 -42.7 60.4 -54.5 66 67 A S H X S+ 0 0 47 -4,-2.1 4,-1.3 1,-0.2 -1,-0.2 0.935 112.8 39.4 -54.5 -45.3 -40.1 62.4 -56.4 67 68 A G H X S+ 0 0 34 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.952 116.8 46.7 -69.7 -52.8 -37.5 60.3 -54.6 68 69 A A H X S+ 0 0 5 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.929 116.9 43.4 -57.3 -49.9 -39.3 56.9 -54.7 69 70 A Y H X S+ 0 0 33 -4,-2.8 4,-1.9 1,-0.2 -1,-0.2 0.826 113.1 53.7 -67.9 -29.3 -40.2 57.1 -58.4 70 71 A S H X S+ 0 0 82 -4,-1.3 4,-1.6 -5,-0.4 -1,-0.2 0.872 108.5 48.7 -71.9 -36.9 -36.7 58.4 -59.2 71 72 A I H X S+ 0 0 62 -4,-2.5 4,-1.6 2,-0.2 3,-0.3 0.968 111.3 50.7 -64.2 -52.3 -35.0 55.5 -57.4 72 73 A K H X S+ 0 0 18 -4,-2.3 4,-0.9 1,-0.2 -2,-0.2 0.872 111.5 46.3 -52.6 -45.2 -37.3 53.0 -59.3 73 74 A A H < S+ 0 0 69 -4,-1.9 4,-0.4 1,-0.2 -1,-0.2 0.824 109.1 55.7 -70.2 -31.5 -36.6 54.5 -62.7 74 75 A A H < S+ 0 0 80 -4,-1.6 -1,-0.2 -3,-0.3 -2,-0.2 0.802 118.3 32.7 -71.0 -29.8 -32.8 54.6 -62.1 75 76 A L H >X S+ 0 0 56 -4,-1.6 3,-1.4 -3,-0.2 4,-0.6 0.456 91.6 103.0-104.4 -4.9 -32.6 50.9 -61.3 76 77 A E G >< S+ 0 0 81 -4,-0.9 3,-1.7 1,-0.3 -2,-0.1 0.907 85.0 38.6 -43.6 -65.4 -35.4 49.8 -63.6 77 78 A R G 34 S+ 0 0 248 -4,-0.4 -1,-0.3 1,-0.3 -2,-0.1 0.523 98.4 80.8 -70.3 -3.4 -33.3 48.4 -66.5 78 79 A D G <4 S- 0 0 84 -3,-1.4 -1,-0.3 1,-0.0 -2,-0.2 0.743 84.3-154.8 -71.9 -23.2 -30.9 46.9 -63.9 79 80 A G X< + 0 0 9 -3,-1.7 3,-2.0 -4,-0.6 4,-0.4 0.839 28.0 166.7 50.4 44.6 -33.4 44.1 -63.5 80 81 A F G >> + 0 0 34 -5,-0.4 3,-2.1 1,-0.3 4,-1.2 0.867 68.9 70.5 -52.8 -40.1 -32.4 43.1 -60.0 81 82 A V G 34 S+ 0 0 21 1,-0.3 -1,-0.3 2,-0.2 8,-0.1 0.735 92.3 59.5 -51.1 -25.0 -35.6 41.1 -59.7 82 83 A D G <4 S+ 0 0 113 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.700 114.4 32.1 -79.7 -22.0 -34.0 38.6 -62.2 83 84 A R T <4 S+ 0 0 151 -3,-2.1 -2,-0.2 -4,-0.4 -1,-0.2 0.376 94.5 115.4-114.4 2.3 -31.0 37.8 -60.0 84 85 A A S < S- 0 0 13 -4,-1.2 131,-0.1 1,-0.1 -3,-0.0 -0.302 80.3 -88.7 -70.4 155.8 -32.7 38.2 -56.7 85 86 A D >> - 0 0 55 129,-0.2 4,-2.4 1,-0.1 3,-1.0 -0.444 33.0-126.9 -65.5 134.1 -33.1 35.2 -54.4 86 87 A P H 3> S+ 0 0 49 0, 0.0 4,-2.6 0, 0.0 258,-0.2 0.784 111.1 60.1 -52.9 -31.1 -36.4 33.3 -55.1 87 88 A G H 3> S+ 0 0 0 2,-0.2 4,-1.8 1,-0.2 193,-0.1 0.916 108.8 43.6 -64.3 -41.0 -37.3 33.6 -51.4 88 89 A W H <> S+ 0 0 8 -3,-1.0 4,-2.3 2,-0.2 5,-0.2 0.967 112.4 50.5 -66.9 -53.5 -37.1 37.4 -51.8 89 90 A V H X S+ 0 0 24 -4,-2.4 4,-2.2 1,-0.3 -2,-0.2 0.909 112.7 48.2 -50.3 -45.8 -39.0 37.5 -55.2 90 91 A S H X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 -1,-0.3 0.873 106.7 57.4 -63.3 -37.5 -41.7 35.3 -53.5 91 92 A T H X S+ 0 0 9 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.907 109.4 45.1 -59.5 -42.7 -41.7 37.7 -50.5 92 93 A M H X S+ 0 0 8 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.908 111.4 50.7 -68.9 -43.3 -42.6 40.6 -52.9 93 94 A Q H X S+ 0 0 12 -4,-2.2 4,-1.9 1,-0.2 5,-0.3 0.880 112.9 47.0 -62.8 -38.9 -45.2 38.8 -54.8 94 95 A L H X S+ 0 0 8 -4,-2.3 4,-2.2 -5,-0.2 5,-0.2 0.933 112.9 50.8 -66.7 -45.4 -46.9 37.7 -51.6 95 96 A H H X S+ 0 0 25 -4,-2.1 4,-2.1 -5,-0.2 5,-0.3 0.957 113.6 41.9 -56.7 -57.5 -46.7 41.3 -50.3 96 97 A F H X S+ 0 0 5 -4,-2.9 4,-2.5 1,-0.2 5,-0.3 0.928 115.9 47.2 -59.0 -50.4 -48.2 43.0 -53.3 97 98 A G H < S+ 0 0 1 -4,-1.9 64,-0.4 -5,-0.2 4,-0.3 0.906 117.2 43.6 -60.5 -41.5 -51.0 40.6 -54.0 98 99 A A H < S+ 0 0 6 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.796 128.8 22.4 -76.0 -26.1 -52.0 40.5 -50.3 99 100 A I H X S+ 0 0 26 -4,-2.1 4,-2.9 -5,-0.2 3,-0.4 0.774 93.1 83.9-117.0 -28.2 -51.8 44.2 -49.7 100 101 A A H X S+ 0 0 0 -4,-2.5 4,-1.6 -5,-0.3 40,-0.1 0.897 104.4 34.6 -45.8 -56.6 -52.1 46.5 -52.7 101 102 A L H > S+ 0 0 3 56,-0.4 4,-1.9 -5,-0.3 -1,-0.3 0.720 114.8 57.0 -75.6 -20.1 -55.9 46.6 -52.9 102 103 A E H > S+ 0 0 2 -3,-0.4 4,-1.8 2,-0.2 -1,-0.2 0.846 104.2 54.8 -76.5 -31.5 -56.3 46.4 -49.1 103 104 A E H X S+ 0 0 19 -4,-2.9 4,-0.6 1,-0.2 34,-0.3 0.956 110.7 45.4 -61.1 -46.9 -54.1 49.6 -49.0 104 105 A Y H >X S+ 0 0 2 -4,-1.6 3,-1.1 -5,-0.2 4,-0.5 0.873 109.4 54.4 -63.8 -38.8 -56.6 51.2 -51.4 105 106 A A H >X S+ 0 0 6 -4,-1.9 4,-1.4 1,-0.2 3,-1.3 0.836 97.4 66.5 -65.0 -30.8 -59.5 49.9 -49.4 106 107 A A H 3X S+ 0 0 5 -4,-1.8 4,-2.2 1,-0.3 -1,-0.2 0.749 88.6 66.1 -62.2 -24.3 -58.0 51.6 -46.3 107 108 A S H X S+ 0 0 0 -4,-2.2 4,-2.7 1,-0.2 3,-0.6 0.906 108.3 56.4 -72.7 -42.0 -60.1 56.6 -43.5 111 112 A A H 3X S+ 0 0 0 -4,-2.2 4,-1.7 1,-0.2 5,-0.3 0.822 99.0 63.3 -57.6 -32.9 -63.0 58.3 -45.4 112 113 A R H 3X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -1,-0.2 0.918 110.1 37.0 -59.2 -43.8 -65.3 56.7 -42.9 113 114 A M H > S- 0 0 1 1,-0.2 4,-1.9 2,-0.1 3,-0.8 -0.685 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1,-0.3 -1,-0.2 3,-0.2 8,-0.1 0.779 110.6 60.1 -55.6 -28.3 -36.7 19.2 -34.9 366 367 A D T 345S+ 0 0 73 3,-0.1 43,-1.7 42,-0.1 -1,-0.3 0.794 128.5 8.7 -70.0 -29.2 -38.3 17.1 -32.1 367 368 A T T XX5S+ 0 0 7 -3,-1.5 3,-1.8 -4,-1.0 4,-0.8 0.672 141.6 25.2-112.5 -83.1 -41.7 18.4 -33.3 368 369 A W H 3>5S+ 0 0 2 -4,-0.3 4,-1.7 1,-0.3 -3,-0.2 0.859 115.7 65.0 -54.6 -39.6 -41.8 20.4 -36.5 369 370 A G H 3> S+ 0 0 40 -3,-1.8 4,-1.6 -6,-0.4 3,-1.0 0.975 101.3 44.9 -63.9 -59.8 -40.6 15.4 -37.8 371 372 A C H 3X S+ 0 0 0 -4,-0.8 4,-1.8 1,-0.3 -2,-0.2 0.894 114.9 51.2 -52.3 -41.9 -43.2 16.4 -40.4 372 373 A W H 3X S+ 0 0 0 -4,-1.7 4,-2.0 1,-0.2 -1,-0.3 0.754 101.5 62.3 -69.3 -24.2 -40.4 17.8 -42.5 373 374 A D H S+ 0 0 11 -4,-2.7 5,-2.7 1,-0.2 -1,-0.2 0.889 110.6 46.8 -54.7 -42.2 -40.2 11.2 -49.8 379 380 A L H ><5S+ 0 0 24 -4,-1.6 3,-1.2 3,-0.2 -1,-0.2 0.891 111.8 50.5 -68.5 -39.3 -38.4 13.7 -52.0 380 381 A V H 3<5S+ 0 0 52 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.878 113.4 47.0 -65.3 -37.0 -35.1 11.9 -51.7 381 382 A N T 3<5S- 0 0 105 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.080 121.6-102.0 -94.3 23.6 -36.8 8.6 -52.7 382 383 A G T < 5S+ 0 0 52 -3,-1.2 -3,-0.2 1,-0.1 -2,-0.1 0.934 83.7 123.8 59.1 51.3 -38.7 10.0 -55.7 383 384 A K > < + 0 0 97 -5,-2.7 3,-1.6 -8,-0.1 -4,-0.1 -0.411 13.1 146.1-136.5 57.6 -42.2 10.3 -54.1 384 385 A P G > + 0 0 64 0, 0.0 3,-3.6 0, 0.0 4,-0.2 0.872 65.0 75.6 -60.6 -37.1 -43.0 14.1 -54.7 385 386 A E G 3 S+ 0 0 110 1,-0.3 3,-0.5 2,-0.2 -6,-0.0 0.684 91.4 55.4 -48.1 -22.7 -46.6 13.0 -55.0 386 387 A L G < S+ 0 0 38 -3,-1.6 -1,-0.3 1,-0.2 -8,-0.1 0.337 96.1 65.0 -95.7 5.5 -46.7 12.6 -51.2 387 388 A T S < S+ 0 0 0 -3,-3.6 -1,-0.2 -9,-0.1 -2,-0.2 0.267 96.6 62.7-108.9 8.4 -45.5 16.2 -50.6 388 389 A V S S- 0 0 45 -3,-0.5 -51,-0.2 -4,-0.2 -52,-0.1 -0.967 88.9-105.5-130.8 146.3 -48.6 17.8 -52.1 389 390 A P - 0 0 23 0, 0.0 -2,-0.1 0, 0.0 3,-0.1 -0.198 18.9-169.7 -74.1 162.4 -52.2 17.4 -50.7 390 391 A E S S+ 0 0 85 461,-0.1 2,-0.3 2,-0.0 73,-0.1 0.090 79.0 39.4-131.6 11.1 -55.2 15.4 -52.0 391 392 A T S S- 0 0 12 460,-0.1 442,-0.1 71,-0.1 71,-0.0 -0.930 86.2 -98.3-151.4 173.0 -57.6 17.1 -49.6 392 393 A L - 0 0 19 -2,-0.3 440,-2.7 440,-0.2 2,-0.1 -0.762 35.5-123.3 -98.4 143.8 -58.4 20.5 -48.0 393 394 A P B -A 831 0A 10 0, 0.0 2,-0.3 0, 0.0 438,-0.3 -0.445 39.2 -90.1 -81.1 161.8 -57.2 21.4 -44.5 394 395 A T - 0 0 2 436,-3.1 9,-2.2 9,-0.2 2,-0.4 -0.577 45.8-144.5 -72.2 129.9 -59.7 22.4 -41.9 395 396 A I B -F 402 0B 9 -2,-0.3 31,-0.3 7,-0.2 2,-0.1 -0.815 12.4-117.9-101.7 137.5 -60.2 26.2 -42.0 396 397 A C > - 0 0 0 5,-3.2 4,-0.6 -2,-0.4 31,-0.2 -0.456 15.7-139.5 -68.2 138.7 -60.8 28.4 -39.0 397 398 A N T 4 S+ 0 0 9 29,-3.3 30,-0.1 -2,-0.1 -1,-0.1 0.272 96.6 39.5 -84.5 12.4 -64.2 30.1 -39.1 398 399 A M T 4 S+ 0 0 1 28,-0.2 -1,-0.1 3,-0.2 29,-0.1 0.641 128.8 21.0-120.8 -65.6 -62.7 33.4 -37.7 399 400 A C T 4 S- 0 0 5 2,-0.1 -225,-0.2 -226,-0.0 -2,-0.1 0.523 93.7-134.2 -84.7 -4.3 -59.3 34.1 -39.2 400 401 A N < + 0 0 5 -4,-0.6 -230,-0.2 1,-0.2 -3,-0.1 0.809 63.9 126.0 54.8 33.1 -60.1 31.8 -42.2 401 402 A L S S- 0 0 1 -231,-0.1 -5,-3.2 1,-0.1 -1,-0.2 -0.798 71.1 -80.6-115.8 159.5 -56.7 30.2 -41.8 402 403 A P B -F 395 0B 18 0, 0.0 2,-1.0 0, 0.0 -7,-0.2 -0.297 41.2-120.3 -60.0 141.1 -55.8 26.4 -41.4 403 404 A I + 0 0 2 -9,-2.2 427,-2.0 427,-0.3 2,-0.3 -0.756 58.3 141.4 -85.4 104.5 -56.2 25.0 -37.9 404 405 A A B +G 829 0C 16 -2,-1.0 2,-0.3 425,-0.2 425,-0.2 -0.939 15.5 145.1-143.2 164.6 -52.7 23.8 -37.1 405 406 A H - 0 0 31 423,-2.5 8,-0.2 -2,-0.3 6,-0.0 -0.899 52.7 -3.9-170.7-161.1 -50.2 23.6 -34.2 406 407 A T + 0 0 9 6,-0.4 6,-2.8 -2,-0.3 7,-0.2 -0.236 61.5 180.0 -53.4 120.5 -47.4 21.6 -32.6 407 408 A P + 0 0 0 0, 0.0 3,-0.5 0, 0.0 420,-0.2 -0.218 39.3 35.9-105.3-163.3 -46.8 18.2 -34.3 408 409 A G S > S- 0 0 0 418,-2.7 3,-1.3 1,-0.2 -41,-0.2 -0.219 119.0 -7.1 60.5-139.4 -44.4 15.3 -33.8 409 410 A N T 3 S+ 0 0 63 -43,-1.7 2,-0.3 1,-0.3 -1,-0.2 0.942 139.5 44.6 -57.5 -53.4 -43.4 14.2 -30.3 410 411 A K T 3 S+ 0 0 149 -3,-0.5 -1,-0.3 -47,-0.2 -2,-0.1 -0.056 86.3 178.5 -85.3 35.9 -45.0 17.1 -28.4 411 412 A W < + 0 0 51 -3,-1.3 417,-0.1 -2,-0.3 -5,-0.1 -0.044 15.3 152.8 -42.3 130.2 -48.2 16.7 -30.5 412 413 A N + 0 0 69 -6,-2.8 2,-0.4 415,-0.3 -6,-0.4 -0.120 6.4 152.6-159.3 49.2 -50.8 19.2 -29.4 413 414 A V + 0 0 4 -8,-0.2 2,-0.3 414,-0.2 416,-0.1 -0.716 21.2 176.9 -86.1 133.6 -53.2 20.1 -32.2 414 415 A K - 0 0 97 -2,-0.4 2,-0.4 14,-0.1 416,-0.1 -0.953 25.5-148.5-138.4 158.0 -56.6 21.2 -31.0 415 416 A D - 0 0 8 -2,-0.3 2,-2.1 455,-0.1 13,-0.2 -0.947 8.0-153.1-132.0 112.5 -59.9 22.5 -32.4 416 417 A Y - 0 0 53 11,-1.9 13,-0.1 -2,-0.4 12,-0.1 -0.496 31.1-173.2 -82.6 70.9 -62.1 24.8 -30.3 417 418 A Q - 0 0 5 -2,-2.1 2,-0.3 9,-0.2 9,-0.2 -0.080 9.4-171.9 -62.2 164.8 -65.4 23.8 -32.0 418 419 A L E -H 425 0D 24 7,-1.6 7,-3.2 2,-0.0 2,-0.5 -0.896 16.0-147.8-162.8 128.5 -68.7 25.5 -31.3 419 420 A E E +H 424 0D 101 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.893 24.5 175.2-102.0 127.1 -72.2 24.6 -32.3 420 421 A Y E > -H 423 0D 63 3,-2.6 3,-1.0 -2,-0.5 -2,-0.0 -0.984 63.2 -19.2-139.1 125.1 -74.4 27.7 -32.8 421 422 A E T 3 S- 0 0 134 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.906 130.6 -44.0 44.5 53.5 -78.0 27.7 -34.1 422 423 A G T 3 S+ 0 0 71 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.652 117.8 103.2 72.1 19.2 -77.7 24.2 -35.6 423 424 A R E < -H 420 0D 60 -3,-1.0 -3,-2.6 465,-0.0 2,-0.6 -0.981 63.3-131.8-134.4 146.4 -74.3 24.6 -37.2 424 425 A L E -H 419 0D 14 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.860 24.0-168.9-101.1 122.5 -70.8 23.4 -36.3 425 426 A Y E -H 418 0D 8 -7,-3.2 -7,-1.6 -2,-0.6 2,-0.4 -0.785 8.9-146.9-108.8 151.9 -67.9 25.9 -36.4 426 427 A H - 0 0 4 -2,-0.3 -29,-3.3 -31,-0.3 2,-0.4 -0.961 13.4-173.7-121.3 136.1 -64.2 25.3 -36.1 427 428 A F - 0 0 0 -2,-0.4 -11,-1.9 -31,-0.2 -31,-0.1 -0.988 25.1-145.0-132.2 139.1 -61.6 27.6 -34.5 428 429 A G S S+ 0 0 21 -2,-0.4 2,-0.3 -13,-0.2 -14,-0.1 0.357 83.4 12.3 -82.7 7.2 -57.8 27.4 -34.4 429 430 A S S > S- 0 0 10 -13,-0.1 4,-1.6 1,-0.1 5,-0.1 -0.980 77.1-103.3-171.2 165.4 -57.6 28.9 -31.0 430 431 A E H > S+ 0 0 95 -2,-0.3 4,-1.8 1,-0.2 -1,-0.1 0.925 120.5 51.1 -62.4 -47.0 -59.5 29.9 -27.8 431 432 A A H > S+ 0 0 3 1,-0.2 4,-2.7 2,-0.2 -1,-0.2 0.862 104.8 56.0 -60.0 -41.0 -59.4 33.6 -28.9 432 433 A D H > S+ 0 0 0 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.922 110.0 45.5 -59.9 -43.7 -60.7 32.9 -32.4 433 434 A R H X S+ 0 0 47 -4,-1.6 4,-2.4 1,-0.2 -1,-0.2 0.855 111.7 53.2 -67.5 -34.4 -63.8 31.2 -30.9 434 435 A W H X S+ 0 0 52 -4,-1.8 4,-2.8 2,-0.2 5,-0.3 0.929 101.8 57.7 -65.8 -46.8 -64.2 34.1 -28.4 435 436 A C H < S+ 0 0 1 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.894 111.5 45.0 -49.3 -42.6 -64.1 36.7 -31.2 436 437 A F H >< S+ 0 0 0 -4,-1.3 3,-1.1 -5,-0.2 6,-0.2 0.950 112.4 49.1 -67.5 -52.7 -67.1 34.9 -32.7 437 438 A Q H 3< S+ 0 0 102 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.824 105.2 55.9 -60.5 -36.3 -69.0 34.5 -29.4 438 439 A I T 3< S+ 0 0 49 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.686 130.7 14.4 -71.4 -14.4 -68.8 38.1 -28.2 439 440 A D S X S+ 0 0 50 -3,-1.1 3,-1.4 -4,-0.5 4,-0.4 -0.306 72.0 157.4-158.0 61.9 -70.3 39.2 -31.5 440 441 A P G >> S+ 0 0 22 0, 0.0 4,-2.9 0, 0.0 3,-1.2 0.782 70.5 67.5 -59.8 -34.1 -71.9 36.2 -33.4 441 442 A E G 34 S+ 0 0 103 1,-0.3 95,-0.2 2,-0.2 4,-0.2 0.699 96.7 59.1 -62.5 -18.2 -74.3 38.3 -35.5 442 443 A R G <4 S+ 0 0 17 -3,-1.4 92,-2.2 -6,-0.2 -1,-0.3 0.703 122.9 16.2 -84.8 -22.3 -71.2 39.6 -37.2 443 444 A Y T X4 S+ 0 0 12 -3,-1.2 3,-2.1 -4,-0.4 -2,-0.2 0.495 91.5 111.1-126.8 -12.0 -69.9 36.3 -38.5 444 445 A K T 3< S+ 0 0 46 -4,-2.9 -3,-0.1 1,-0.3 -2,-0.1 0.812 85.3 29.8 -33.5 -70.3 -72.8 33.9 -38.2 445 446 A N T 3 S+ 0 0 47 -4,-0.2 -1,-0.3 2,-0.1 2,-0.2 0.188 91.5 116.3 -87.4 21.3 -73.8 33.2 -41.8 446 447 A H < - 0 0 8 -3,-2.1 2,-0.4 -49,-0.1 88,-0.1 -0.530 51.4-151.2 -83.0 155.6 -70.4 33.6 -43.4 447 448 A T - 0 0 15 -2,-0.2 2,-0.1 86,-0.1 -2,-0.1 -0.994 1.2-146.9-132.6 130.4 -68.8 30.5 -45.0 448 449 A N > - 0 0 3 -2,-0.4 4,-2.4 -53,-0.1 5,-0.2 -0.347 43.4 -87.9 -84.5 174.6 -65.1 29.7 -45.3 449 450 A L H > S+ 0 0 9 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.837 128.6 48.4 -51.0 -41.8 -63.7 27.8 -48.3 450 451 A V H > S+ 0 0 5 2,-0.2 4,-3.2 1,-0.2 -1,-0.2 0.916 108.6 52.9 -67.7 -43.9 -64.3 24.4 -46.7 451 452 A D H > S+ 0 0 20 1,-0.2 4,-1.5 2,-0.2 -2,-0.2 0.935 111.7 47.4 -55.6 -45.8 -67.9 25.3 -45.8 452 453 A R H <>S+ 0 0 17 -4,-2.4 5,-2.3 2,-0.2 6,-0.6 0.876 110.8 51.3 -63.0 -40.0 -68.5 26.2 -49.4 453 454 A F H ><5S+ 0 0 41 -4,-2.1 3,-1.7 -5,-0.2 5,-0.3 0.963 111.2 47.4 -61.7 -50.6 -66.8 23.0 -50.6 454 455 A L H 3<5S+ 0 0 61 -4,-3.2 -1,-0.2 1,-0.3 -2,-0.2 0.745 108.3 56.6 -63.2 -23.8 -69.1 21.0 -48.3 455 456 A K T 3<5S- 0 0 129 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.438 116.4-111.8 -87.6 -1.1 -72.2 22.9 -49.5 456 457 A G T < 5S+ 0 0 34 -3,-1.7 -3,-0.2 -4,-0.3 -2,-0.1 0.649 81.4 126.7 81.3 15.0 -71.5 22.0 -53.1 457 458 A E < + 0 0 91 -5,-2.3 2,-0.6 -6,-0.2 -4,-0.2 0.559 60.3 69.9 -82.3 -7.1 -70.7 25.6 -54.1 458 459 A I S S- 0 0 1 -6,-0.6 8,-0.1 -5,-0.3 -1,-0.1 -0.938 82.9-144.6-113.1 109.8 -67.4 24.4 -55.6 459 460 A Q S S+ 0 0 131 -2,-0.6 2,-0.2 6,-0.2 -6,-0.0 -0.989 83.4 36.6-130.3 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