==== 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 OXIDOREDUCTASE 13-APR-11 3RI7 . COMPND 2 MOLECULE: TOLUENE-4-MONOOXYGENASE SYSTEM PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS MENDOCINA; . AUTHOR L.J.BAILEY,N.L.ELSEN,B.G.FOX . 981 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 33666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 724 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 7 0.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 6.0 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 . 4 0.4 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 . 34 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 136 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 427 43.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 41 4.2 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 6 0 4 4 6 2 5 1 0 3 0 0 0 1 1 0 0 2 0 0 1 0 1 1 2 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 . 4 2 1 4 2 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 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 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 A 0 0 43 0, 0.0 2,-0.3 0, 0.0 593,-0.2 0.000 360.0 360.0 360.0 162.1 -38.7 -10.2 -9.8 2 3 A M - 0 0 75 592,-0.1 586,-0.0 590,-0.0 585,-0.0 -0.857 360.0-125.4-111.4 153.1 -36.7 -7.7 -11.9 3 4 A H - 0 0 31 -2,-0.3 5,-0.1 1,-0.1 661,-0.1 -0.835 32.9-103.0 -98.6 140.7 -36.6 -7.5 -15.7 4 5 A P >> - 0 0 38 0, 0.0 3,-2.1 0, 0.0 4,-0.6 -0.248 25.1-119.4 -62.1 141.7 -33.3 -7.6 -17.6 5 6 A R H >> S+ 0 0 41 1,-0.3 4,-2.6 2,-0.2 3,-1.2 0.829 110.4 65.5 -49.1 -40.2 -31.8 -4.4 -19.0 6 7 A K H 34 S+ 0 0 137 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.799 99.1 54.9 -55.3 -27.2 -32.0 -5.7 -22.6 7 8 A D H <4 S+ 0 0 69 -3,-2.1 -1,-0.3 1,-0.2 -2,-0.2 0.696 122.8 21.7 -83.7 -21.7 -35.8 -5.7 -22.3 8 9 A W H XX S+ 0 0 17 -3,-1.2 3,-0.9 -4,-0.6 4,-0.7 0.481 93.5 96.9-123.0 -5.5 -36.2 -2.1 -21.3 9 10 A Y H >X S+ 0 0 10 -4,-2.6 3,-1.3 1,-0.2 4,-0.8 0.876 77.9 62.4 -54.8 -40.2 -33.0 -0.4 -22.4 10 11 A E H >4 S+ 0 0 114 -4,-0.4 3,-0.8 1,-0.3 -1,-0.2 0.867 98.3 55.6 -56.8 -38.1 -34.6 0.9 -25.7 11 12 A L H X4 S+ 0 0 21 -3,-0.9 3,-0.6 1,-0.2 -1,-0.3 0.751 96.9 64.8 -67.6 -23.1 -37.1 3.0 -23.8 12 13 A T H << S+ 0 0 6 -3,-1.3 -1,-0.2 -4,-0.7 -2,-0.2 0.821 113.2 33.0 -69.5 -28.9 -34.3 4.9 -22.0 13 14 A R T << S+ 0 0 27 -4,-0.8 2,-1.7 -3,-0.8 3,-0.4 0.179 85.6 106.3-111.8 14.3 -33.1 6.3 -25.3 14 15 A A < + 0 0 31 -3,-0.6 -1,-0.1 1,-0.2 -3,-0.1 -0.564 47.9 115.9 -86.0 70.9 -36.4 6.6 -27.0 15 16 A T + 0 0 0 -2,-1.7 2,-0.3 607,-0.1 -1,-0.2 0.399 32.1 108.8-127.4 -0.6 -36.2 10.4 -26.5 16 17 A N + 0 0 5 -3,-0.4 2,-0.3 28,-0.0 102,-0.0 -0.613 41.6 169.9 -75.2 137.7 -36.1 11.9 -30.0 17 18 A W - 0 0 5 -2,-0.3 663,-0.0 602,-0.1 23,-0.0 -0.921 40.2 -98.2-139.5 171.8 -39.2 13.8 -31.1 18 19 A T - 0 0 72 -2,-0.3 5,-0.0 661,-0.1 -2,-0.0 -0.826 39.8-133.7 -95.5 108.9 -40.2 16.1 -33.9 19 20 A P + 0 0 16 0, 0.0 5,-0.2 0, 0.0 674,-0.1 -0.330 33.9 164.2 -63.5 142.6 -40.0 19.8 -32.8 20 21 A S + 0 0 75 3,-0.1 3,-0.1 672,-0.1 673,-0.1 0.602 69.8 51.0-128.5 -34.0 -43.1 21.9 -33.7 21 22 A Y S S+ 0 0 75 671,-0.1 2,-0.3 1,-0.1 672,-0.0 0.603 125.6 19.8 -92.9 -15.1 -43.0 25.0 -31.6 22 23 A V S S- 0 0 14 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.910 97.6 -99.2-135.8 162.8 -39.4 25.8 -32.5 23 24 A T > - 0 0 75 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.396 28.9-112.6 -78.4 162.6 -37.6 24.4 -35.6 24 25 A E H > S+ 0 0 60 -5,-0.2 4,-2.8 1,-0.2 -1,-0.1 0.891 119.9 52.3 -57.3 -41.9 -35.2 21.4 -35.4 25 26 A E H 4 S+ 0 0 90 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.809 107.7 51.5 -69.6 -30.4 -32.3 23.8 -36.2 26 27 A Q H 4 S+ 0 0 104 1,-0.2 -1,-0.2 2,-0.1 -2,-0.2 0.855 113.8 43.8 -70.6 -36.4 -33.3 26.1 -33.4 27 28 A L H < S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.3 -3,-0.2 0.876 129.5 27.5 -75.2 -38.7 -33.4 23.2 -30.9 28 29 A F S < S- 0 0 2 -4,-2.8 -1,-0.3 -5,-0.2 7,-0.2 -0.603 84.1-166.3-122.5 68.6 -30.1 21.8 -32.3 29 30 A P >> - 0 0 18 0, 0.0 4,-2.5 0, 0.0 3,-1.5 -0.335 24.4-127.8 -59.8 133.7 -28.2 24.7 -33.7 30 31 A E H 3> S+ 0 0 66 1,-0.3 4,-1.6 2,-0.2 6,-0.2 0.802 105.2 60.7 -52.2 -37.7 -25.2 23.6 -35.9 31 32 A R H 34 S+ 0 0 110 1,-0.2 -1,-0.3 2,-0.2 512,-0.0 0.803 120.2 26.5 -65.3 -26.1 -22.7 25.7 -34.0 32 33 A M H <4 S+ 0 0 1 -3,-1.5 152,-2.7 151,-0.2 -2,-0.2 0.666 132.2 37.5-104.7 -22.7 -23.4 23.9 -30.8 33 34 A S H < S- 0 0 0 -4,-2.5 152,-1.3 150,-0.3 -3,-0.2 0.840 76.6-157.4-102.1 -43.2 -24.6 20.6 -32.2 34 35 A G < + 0 0 0 -4,-1.6 -4,-0.1 -5,-0.3 -3,-0.1 0.765 34.7 151.4 70.2 27.7 -22.4 19.9 -35.2 35 36 A H > - 0 0 6 -7,-0.2 3,-2.0 1,-0.1 -1,-0.1 0.569 48.8-138.7 -68.4 -9.3 -24.9 17.6 -36.9 36 37 A M T 3 - 0 0 28 1,-0.3 -1,-0.1 -6,-0.2 -6,-0.0 0.757 65.0 -57.3 57.4 28.8 -23.5 18.6 -40.3 37 38 A G T 3 S+ 0 0 60 1,-0.3 -1,-0.3 0, 0.0 -2,-0.1 0.431 96.4 144.5 83.8 -1.1 -27.1 18.8 -41.8 38 39 A I < - 0 0 6 -3,-2.0 -1,-0.3 1,-0.1 5,-0.1 -0.582 51.0-120.4 -73.0 124.3 -27.9 15.1 -40.9 39 40 A P >> - 0 0 51 0, 0.0 3,-1.2 0, 0.0 4,-0.8 -0.252 18.9-107.7 -70.3 156.5 -31.6 15.0 -40.0 40 41 A L H >> S+ 0 0 6 1,-0.3 3,-1.8 2,-0.2 4,-0.8 0.871 114.5 59.3 -42.9 -55.6 -32.9 13.8 -36.6 41 42 A E H >4 S+ 0 0 120 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.819 100.9 56.9 -51.7 -34.4 -34.2 10.4 -37.8 42 43 A K H X4 S+ 0 0 103 -3,-1.2 3,-0.9 1,-0.2 -1,-0.3 0.786 101.1 56.6 -69.0 -27.1 -30.8 9.4 -39.0 43 44 A W H X< S+ 0 0 1 -3,-1.8 3,-1.8 -4,-0.8 -1,-0.2 0.660 85.2 81.2 -79.5 -15.0 -29.2 9.9 -35.6 44 45 A E T << S+ 0 0 82 -3,-0.8 -1,-0.2 -4,-0.8 -2,-0.1 0.598 82.8 64.5 -68.2 -8.4 -31.7 7.4 -34.0 45 46 A S T < + 0 0 78 -3,-0.9 -1,-0.3 -4,-0.2 2,-0.2 0.486 69.9 120.7 -93.4 -3.7 -29.5 4.6 -35.2 46 47 A Y < - 0 0 9 -3,-1.8 2,-0.5 1,-0.1 75,-0.3 -0.446 45.4-169.6 -55.4 122.2 -26.6 5.6 -33.0 47 48 A D - 0 0 78 -2,-0.2 -1,-0.1 74,-0.1 -2,-0.0 -0.867 15.1-143.7-126.5 100.0 -26.0 2.6 -30.7 48 49 A E - 0 0 2 -2,-0.5 3,-0.2 1,-0.1 188,-0.1 -0.404 7.6-156.9 -61.8 124.6 -23.6 3.1 -27.8 49 50 A P S S+ 0 0 33 0, 0.0 2,-0.7 0, 0.0 922,-0.6 0.685 82.4 56.0 -81.6 -17.9 -21.6 -0.1 -27.4 50 51 A Y S S- 0 0 16 182,-0.2 2,-0.1 185,-0.2 185,-0.1 -0.788 81.2-178.0-115.1 85.9 -20.7 0.4 -23.7 51 52 A K + 0 0 41 -2,-0.7 2,-0.3 -3,-0.2 182,-0.0 -0.425 13.7 167.2 -85.5 154.5 -24.0 0.8 -22.0 52 53 A T - 0 0 2 -2,-0.1 2,-0.3 180,-0.0 76,-0.1 -0.933 18.9-143.3-148.1 173.7 -25.0 1.5 -18.4 53 54 A S > - 0 0 7 -2,-0.3 4,-2.6 1,-0.1 3,-0.2 -0.937 31.7-100.4-138.1 162.9 -28.1 2.5 -16.6 54 55 A Y H > S+ 0 0 2 -2,-0.3 4,-2.2 1,-0.2 5,-0.3 0.872 116.3 47.2 -55.2 -51.2 -28.8 4.7 -13.6 55 56 A P H > S+ 0 0 22 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.904 117.2 43.9 -59.3 -42.8 -29.2 2.1 -10.9 56 57 A E H > S+ 0 0 51 -3,-0.2 4,-2.8 2,-0.2 5,-0.3 0.869 110.9 56.6 -64.8 -40.6 -26.1 0.2 -11.9 57 58 A Y H X S+ 0 0 3 -4,-2.6 4,-2.8 2,-0.2 5,-0.3 0.961 109.7 41.2 -62.3 -53.4 -24.1 3.4 -12.3 58 59 A V H X S+ 0 0 1 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.906 117.0 50.7 -64.1 -37.6 -24.6 4.8 -8.8 59 60 A S H X S+ 0 0 51 -4,-1.5 4,-1.3 -5,-0.3 -2,-0.2 0.945 116.9 38.3 -60.6 -51.8 -24.1 1.3 -7.3 60 61 A I H X S+ 0 0 9 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.865 114.6 52.0 -72.9 -38.9 -20.9 0.6 -9.2 61 62 A Q H X S+ 0 0 0 -4,-2.8 4,-1.8 -5,-0.3 -1,-0.2 0.810 105.4 57.6 -70.3 -26.8 -19.4 4.1 -8.9 62 63 A R H X S+ 0 0 111 -4,-1.6 4,-2.1 -5,-0.3 -1,-0.2 0.928 108.5 46.6 -64.6 -42.0 -20.0 3.9 -5.2 63 64 A E H X S+ 0 0 96 -4,-1.3 4,-1.8 2,-0.2 -2,-0.2 0.895 108.3 55.0 -67.5 -40.5 -17.8 0.8 -5.1 64 65 A K H X S+ 0 0 6 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.910 113.2 41.5 -56.8 -48.1 -15.0 2.3 -7.3 65 66 A D H X S+ 0 0 4 -4,-1.8 4,-2.6 2,-0.2 5,-0.3 0.838 106.3 62.3 -71.1 -36.8 -14.7 5.3 -4.9 66 67 A A H X S+ 0 0 56 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.941 111.3 40.3 -54.3 -45.7 -14.9 3.2 -1.7 67 68 A G H X S+ 0 0 31 -4,-1.8 4,-2.2 2,-0.2 5,-0.3 0.913 112.0 53.9 -70.4 -45.1 -11.8 1.4 -2.9 68 69 A A H X S+ 0 0 2 -4,-2.0 4,-1.6 1,-0.2 -2,-0.2 0.923 116.1 39.6 -54.1 -47.2 -9.9 4.5 -4.2 69 70 A Y H X S+ 0 0 36 -4,-2.6 4,-2.7 2,-0.2 -1,-0.2 0.876 112.1 56.5 -72.5 -37.9 -10.4 6.3 -0.9 70 71 A S H X S+ 0 0 77 -4,-2.0 4,-2.4 -5,-0.3 -2,-0.2 0.887 109.0 46.4 -59.2 -43.5 -9.7 3.2 1.3 71 72 A V H X S+ 0 0 45 -4,-2.2 4,-1.3 2,-0.2 -1,-0.2 0.921 111.9 50.7 -67.6 -45.9 -6.3 2.6 -0.3 72 73 A K H >< S+ 0 0 14 -4,-1.6 3,-0.6 -5,-0.3 4,-0.3 0.938 112.7 47.4 -53.7 -48.3 -5.4 6.2 0.1 73 74 A A H >< S+ 0 0 64 -4,-2.7 3,-1.1 1,-0.2 4,-0.2 0.921 110.8 50.3 -63.8 -43.8 -6.4 6.1 3.8 74 75 A A H 3< S+ 0 0 84 -4,-2.4 -1,-0.2 1,-0.2 3,-0.2 0.699 114.4 44.7 -68.5 -18.9 -4.5 2.9 4.5 75 76 A L T X< S+ 0 0 63 -4,-1.3 3,-2.2 -3,-0.6 5,-0.3 0.272 74.7 110.5-111.1 9.7 -1.3 4.2 2.9 76 77 A E G X S+ 0 0 70 -3,-1.1 3,-0.5 -4,-0.3 -1,-0.2 0.855 83.5 46.5 -52.8 -37.5 -1.2 7.7 4.4 77 78 A R G 3 S+ 0 0 220 -4,-0.2 -1,-0.3 -3,-0.2 -2,-0.1 0.201 78.5 106.3 -94.8 17.8 1.8 6.7 6.5 78 79 A A G < S- 0 0 48 -3,-2.2 -1,-0.2 1,-0.1 -2,-0.1 0.603 83.8-127.5 -73.5 -9.7 3.8 5.0 3.7 79 80 A K <> + 0 0 94 -3,-0.5 4,-3.5 -4,-0.2 5,-0.4 0.768 56.5 149.4 70.7 25.7 6.2 7.9 3.5 80 81 A I H > S+ 0 0 26 -5,-0.3 4,-2.1 1,-0.2 9,-0.1 0.954 72.2 47.0 -55.3 -51.3 5.7 8.3 -0.2 81 82 A Y H 4 S+ 0 0 53 1,-0.2 -1,-0.2 2,-0.2 8,-0.1 0.884 121.6 35.3 -58.6 -42.5 6.4 12.1 -0.1 82 83 A E H 4 S+ 0 0 93 1,-0.1 -2,-0.2 3,-0.0 -1,-0.2 0.847 124.5 39.1 -81.3 -37.0 9.5 11.7 2.1 83 84 A N H < S+ 0 0 121 -4,-3.5 -3,-0.2 2,-0.1 -2,-0.2 0.651 91.8 99.1 -94.5 -15.7 11.0 8.5 0.7 84 85 A S S < S- 0 0 23 -4,-2.1 131,-0.0 -5,-0.4 130,-0.0 -0.326 85.0 -97.2 -71.0 151.8 10.3 8.8 -3.0 85 86 A D >> - 0 0 57 1,-0.1 4,-1.6 129,-0.1 3,-1.4 -0.483 36.6-119.0 -61.2 136.8 12.9 10.0 -5.5 86 87 A P H 3> S+ 0 0 52 0, 0.0 4,-2.0 0, 0.0 258,-0.2 0.783 113.5 61.0 -52.5 -31.2 12.4 13.7 -6.1 87 88 A G H 3> S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 259,-0.1 0.827 102.8 50.7 -67.7 -32.8 11.7 13.0 -9.8 88 89 A W H <> S+ 0 0 2 -3,-1.4 4,-2.0 2,-0.2 -1,-0.2 0.927 107.9 52.5 -67.5 -43.9 8.7 10.9 -8.8 89 90 A I H X S+ 0 0 12 -4,-1.6 4,-2.3 1,-0.2 -2,-0.2 0.891 108.6 50.9 -57.4 -41.3 7.4 13.7 -6.7 90 91 A S H X S+ 0 0 1 -4,-2.0 4,-3.1 2,-0.2 5,-0.3 0.870 104.6 57.4 -63.8 -38.5 7.7 16.1 -9.7 91 92 A T H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 -2,-0.2 0.923 109.0 46.0 -56.6 -44.5 5.7 13.6 -11.7 92 93 A L H X S+ 0 0 6 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.922 113.0 49.6 -63.1 -46.0 2.9 13.8 -9.2 93 94 A K H X S+ 0 0 7 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.925 114.7 43.4 -60.8 -44.9 3.1 17.6 -9.1 94 95 A S H X S+ 0 0 2 -4,-3.1 4,-2.5 2,-0.2 5,-0.2 0.923 114.3 50.7 -69.0 -43.4 3.0 17.9 -12.9 95 96 A H H X S+ 0 0 0 -4,-2.6 4,-1.6 -5,-0.3 5,-0.3 0.963 113.3 43.0 -57.1 -56.4 0.3 15.3 -13.3 96 97 A Y H X S+ 0 0 11 -4,-2.6 4,-2.2 1,-0.2 5,-0.3 0.887 116.4 48.1 -61.4 -40.7 -2.1 16.8 -10.7 97 98 A G H < S+ 0 0 0 -4,-1.9 4,-0.3 -5,-0.3 64,-0.2 0.904 116.5 42.4 -65.9 -42.0 -1.5 20.4 -12.0 98 99 A A H < S+ 0 0 16 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.696 127.6 29.0 -75.6 -19.6 -2.0 19.4 -15.6 99 100 A I H X S+ 0 0 15 -4,-1.6 4,-2.5 -5,-0.2 5,-0.2 0.818 96.0 73.2-115.8 -40.1 -5.0 17.2 -15.0 100 101 A A H X S+ 0 0 0 -4,-2.2 4,-1.2 -5,-0.3 40,-0.2 0.896 108.3 31.6 -54.8 -53.7 -7.3 18.0 -12.0 101 102 A V H > S+ 0 0 1 56,-0.4 4,-1.8 -5,-0.3 -1,-0.2 0.745 115.0 62.0 -81.3 -21.8 -9.1 21.1 -13.2 102 103 A L H > S+ 0 0 12 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.894 99.1 55.1 -65.5 -42.1 -9.0 19.9 -16.7 103 104 A E H X S+ 0 0 14 -4,-2.5 4,-0.8 1,-0.2 -2,-0.2 0.935 107.2 51.4 -54.1 -45.9 -11.0 16.8 -15.7 104 105 A Y H >< S+ 0 0 3 -4,-1.2 3,-1.0 1,-0.2 4,-0.4 0.908 106.9 52.2 -61.2 -39.6 -13.6 19.3 -14.4 105 106 A A H >X S+ 0 0 8 -4,-1.8 3,-1.8 1,-0.2 4,-0.9 0.870 98.5 65.8 -60.5 -36.1 -13.5 21.2 -17.8 106 107 A A H 3X S+ 0 0 3 -4,-2.2 4,-2.0 1,-0.3 -1,-0.2 0.730 86.8 71.0 -61.2 -22.3 -14.2 17.8 -19.5 107 108 A V H S+ 0 0 4 -3,-1.8 4,-2.0 -4,-0.4 -1,-0.2 0.828 104.7 55.1 -74.6 -32.3 -18.6 20.7 -20.1 109 110 A G H X S+ 0 0 0 -4,-0.9 4,-1.3 2,-0.2 -2,-0.2 0.938 112.9 42.7 -61.4 -44.9 -17.5 18.7 -23.1 110 111 A E H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 -2,-0.2 0.877 112.1 53.7 -70.5 -38.6 -19.9 15.9 -22.0 111 112 A G H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 5,-0.3 0.843 102.4 58.6 -61.2 -35.6 -22.6 18.5 -21.1 112 113 A R H X S+ 0 0 0 -4,-2.0 4,-2.5 1,-0.2 72,-0.3 0.890 111.9 41.0 -62.0 -41.6 -22.3 19.9 -24.7 113 114 A M H X S+ 0 0 0 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19.2 -31.9 408 409 A G S > S+ 0 0 1 402,-1.9 3,-1.2 1,-0.2 -41,-0.2 -0.438 110.9 3.0 83.2-145.3 24.1 17.9 -32.2 409 410 A D T 3 S+ 0 0 67 -43,-2.8 2,-0.2 1,-0.3 -1,-0.2 0.825 137.5 31.1 -55.1 -47.7 25.9 16.1 -35.0 410 411 A D T 3 S- 0 0 75 -3,-0.5 -1,-0.3 -44,-0.2 -4,-0.1 -0.408 88.4-166.1-110.4 56.7 23.0 16.1 -37.6 411 412 A W < + 0 0 48 -3,-1.2 2,-0.3 -2,-0.2 401,-0.1 -0.098 15.2 166.2 -45.2 126.2 21.5 19.4 -36.5 412 413 A N E +G 406 0D 60 -6,-2.4 -6,-3.1 398,-0.0 2,-0.3 -0.895 4.1 157.5-150.8 119.1 18.0 19.9 -38.0 413 414 A I E -G 405 0D 5 -2,-0.3 2,-0.4 -8,-0.3 -8,-0.2 -0.997 12.2-173.6-142.9 136.9 15.4 22.4 -37.1 414 415 A E - 0 0 70 -10,-0.5 2,-0.4 -2,-0.3 -10,-0.1 -0.989 10.6-165.1-138.9 132.0 12.4 23.8 -39.0 415 416 A V - 0 0 9 -2,-0.4 2,-0.7 -12,-0.1 13,-0.2 -0.920 14.8-148.6-107.8 134.2 9.9 26.5 -38.3 416 417 A F E -H 427 0E 22 11,-3.2 11,-2.1 -2,-0.4 13,-0.2 -0.900 22.4-165.8-108.8 111.0 6.8 26.6 -40.5 417 418 A S E -H 426 0E 41 -2,-0.7 2,-0.3 9,-0.2 9,-0.2 -0.516 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-0.921 27.0-134.4-128.9 153.3 4.5 26.8 -36.1 428 429 A G S S+ 0 0 13 -2,-0.3 2,-0.3 -13,-0.2 -14,-0.2 0.472 86.3 19.1 -85.7 -3.3 6.6 23.9 -35.0 429 430 A S S > S- 0 0 10 -13,-0.2 4,-1.8 1,-0.1 5,-0.2 -0.988 74.0-111.8-156.6 161.6 5.4 21.5 -37.7 430 431 A E H > S+ 0 0 84 -2,-0.3 4,-2.1 2,-0.2 5,-0.1 0.873 120.0 52.3 -56.7 -40.6 3.7 21.2 -41.1 431 432 A V H > S+ 0 0 0 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.921 104.8 53.4 -67.6 -43.3 0.7 19.7 -39.4 432 433 A D H > S+ 0 0 0 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.908 110.9 46.8 -58.9 -42.7 0.4 22.5 -36.8 433 434 A R H X S+ 0 0 54 -4,-1.8 4,-2.0 2,-0.2 -1,-0.2 0.899 111.6 52.4 -64.4 -40.0 0.3 25.0 -39.7 434 435 A W H X S+ 0 0 49 -4,-2.1 4,-1.3 2,-0.2 -2,-0.2 0.916 105.7 53.8 -60.2 -45.6 -2.3 22.8 -41.4 435 436 A V H >X S+ 0 0 1 -4,-3.1 4,-0.7 1,-0.2 3,-0.7 0.926 107.9 50.3 -53.9 -47.2 -4.5 22.7 -38.3 436 437 A F H >< S+ 0 0 3 -4,-1.8 3,-1.2 1,-0.2 -1,-0.2 0.936 108.8 52.5 -57.9 -43.2 -4.5 26.5 -38.2 437 438 A Q H 3< S+ 0 0 101 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.702 99.2 64.9 -70.0 -18.2 -5.5 26.6 -41.9 438 439 A Q H << S+ 0 0 79 -4,-1.3 -1,-0.3 -3,-0.7 -2,-0.2 0.734 125.2 5.9 -75.1 -23.0 -8.4 24.2 -41.2 439 440 A D XX + 0 0 45 -3,-1.2 3,-1.9 -4,-0.7 4,-0.6 -0.298 67.2 171.3-161.4 65.6 -10.2 26.7 -39.0 440 441 A P H >> S+ 0 0 41 0, 0.0 4,-3.6 0, 0.0 3,-1.0 0.781 76.9 63.2 -54.1 -36.8 -8.6 30.1 -38.9 441 442 A V H 34 S+ 0 0 70 1,-0.3 4,-0.2 2,-0.2 99,-0.1 0.752 98.3 57.8 -64.5 -22.8 -11.4 31.8 -36.9 442 443 A Q H <4 S+ 0 0 3 -3,-1.9 96,-2.6 -6,-0.2 -1,-0.3 0.837 127.5 12.9 -68.1 -32.2 -10.8 29.5 -34.0 443 444 A Y H X< S+ 0 0 4 -3,-1.0 3,-2.3 -4,-0.6 -2,-0.2 0.636 92.1 101.9-119.8 -24.7 -7.2 30.7 -33.8 444 445 A Q T 3< S+ 0 0 36 -4,-3.6 -3,-0.1 1,-0.3 -2,-0.1 0.752 91.7 34.3 -54.7 -40.1 -6.4 33.8 -35.7 445 446 A N T 3 S+ 0 0 72 -4,-0.2 -1,-0.3 -5,-0.2 2,-0.2 0.318 86.8 118.2 -99.6 10.3 -6.4 36.4 -33.0 446 447 A H < - 0 0 7 -3,-2.3 2,-0.5 92,-0.1 92,-0.1 -0.568 53.1-149.8 -71.3 138.1 -5.0 34.3 -30.2 447 448 A M - 0 0 58 -2,-0.2 -2,-0.1 90,-0.2 -3,-0.0 -0.956 7.7-140.2-112.9 119.5 -1.6 35.6 -28.9 448 449 A N >> - 0 0 2 -2,-0.5 4,-2.1 -53,-0.1 3,-0.5 -0.212 36.5 -94.0 -70.2 166.4 0.9 33.1 -27.6 449 450 A I H 3> S+ 0 0 10 1,-0.3 4,-2.0 2,-0.2 5,-0.1 0.866 126.6 48.6 -55.5 -38.5 2.9 34.1 -24.5 450 451 A V H 3> S+ 0 0 2 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.845 107.5 54.3 -70.8 -34.7 5.8 35.4 -26.5 451 452 A D H <> S+ 0 0 32 -3,-0.5 4,-1.2 2,-0.2 -1,-0.2 0.873 110.2 49.0 -61.2 -38.6 3.5 37.5 -28.7 452 453 A R H <>S+ 0 0 21 -4,-2.1 5,-2.1 2,-0.2 6,-0.7 0.900 108.7 52.5 -67.8 -41.8 2.2 39.0 -25.5 453 454 A F H ><5S+ 0 0 18 -4,-2.0 3,-0.9 1,-0.2 -2,-0.2 0.892 112.9 43.8 -59.5 -43.7 5.7 39.6 -24.2 454 455 A L H 3<5S+ 0 0 48 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.707 108.2 59.6 -76.8 -21.7 6.6 41.5 -27.4 455 456 A A T 3<5S- 0 0 57 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.349 116.7-109.4 -90.0 5.1 3.4 43.4 -27.4 456 457 A G T < 5S+ 0 0 33 -3,-0.9 -3,-0.2 -4,-0.2 -2,-0.1 0.561 86.0 119.4 83.7 9.6 4.1 45.0 -24.0 457 458 A Q < + 0 0 95 -5,-2.1 2,-0.8 -6,-0.2 -4,-0.2 0.689 62.6 70.0 -81.4 -19.6 1.4 43.0 -22.1 458 459 A I S S- 0 0 1 -6,-0.7 -1,-0.2 -5,-0.2 8,-0.1 -0.864 84.8-142.0-103.2 103.6 4.1 41.5 -19.8 459 460 A Q S S+ 0 0 132 -2,-0.8 2,-0.1 6,-0.2 -6,-0.0 -0.947 84.1 31.5-118.4 133.4 5.5 44.2 -17.5 460 461 A P S S- 0 0 72 0, 0.0 2,-2.8 0, 0.0 -1,-0.1 0.573 89.3-137.2 -72.0 153.4 8.2 44.4 -16.7 461 462 A M S S+ 0 0 83 -2,-0.1 2,-0.3 4,-0.1 -2,-0.1 -0.351 70.3 102.3 -74.1 61.6 9.4 43.0 -20.0 462 463 A T S > S- 0 0 68 -2,-2.8 4,-2.2 1,-0.0 5,-0.2 -0.850 90.6 -98.2-135.7 171.0 12.0 40.8 -18.2 463 464 A L H > S+ 0 0 44 -2,-0.3 4,-1.5 1,-0.2 5,-0.1 0.835 126.7 49.9 -63.1 -31.4 12.3 37.1 -17.2 464 465 A E H > S+ 0 0 95 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.870 108.1 53.1 -73.3 -37.0 11.1 38.1 -13.7 465 466 A G H > S+ 0 0 4 1,-0.2 4,-2.2 2,-0.2 -2,-0.2 0.902 108.6 49.7 -61.6 -41.8 8.2 40.0 -15.2 466 467 A A H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.864 107.1 55.6 -66.9 -36.2 7.1 36.9 -17.2 467 468 A L H <>S+ 0 0 10 -4,-1.5 5,-1.7 2,-0.2 4,-0.2 0.929 110.1 44.5 -63.2 -43.9 7.4 34.7 -14.1 468 469 A K H ><5S+ 0 0 101 -4,-2.0 3,-1.3 1,-0.2 -2,-0.2 0.886 111.6 53.5 -68.0 -37.1 4.9 37.0 -12.2 469 470 A Y H 3<5S+ 0 0 57 -4,-2.2 -305,-0.5 1,-0.2 -2,-0.2 0.915 101.9 59.9 -57.4 -42.3 2.7 37.1 -15.2 470 471 A M T 3<5S- 0 0 8 -4,-2.4 -305,-0.5 -5,-0.1 -1,-0.2 0.500 123.1-107.5 -70.9 -3.2 2.7 33.3 -15.2 471 472 A G T < 5 + 0 0 21 -3,-1.3 -3,-0.2 1,-0.3 2,-0.1 0.552 61.9 156.4 95.0 9.6 1.2 33.4 -11.7 472 473 A F < - 0 0 6 -5,-1.7 -1,-0.3 1,-0.1 3,-0.1 -0.475 18.7-173.9 -68.8 141.2 4.1 32.4 -9.5 473 474 A Q + 0 0 78 1,-0.2 2,-0.3 -2,-0.1 23,-0.3 0.493 59.6 16.7-120.2 -10.0 3.6 33.7 -5.9 474 475 A S S >> S- 0 0 0 21,-0.1 3,-0.8 1,-0.1 4,-0.6 -0.978 76.2-105.2-157.2 166.0 6.8 32.9 -4.1 475 476 A I G >4 S+ 0 0 90 21,-2.9 3,-0.7 -2,-0.3 22,-0.2 0.842 115.9 59.7 -63.2 -33.3 10.4 31.8 -4.7 476 477 A E G 34 S+ 0 0 70 20,-0.3 -1,-0.2 1,-0.2 -323,-0.2 0.767 94.5 63.7 -68.3 -26.3 9.6 28.2 -3.6 477 478 A E G <4 S+ 0 0 0 -3,-0.8 -1,-0.2 -325,-0.1 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112.9 53.0 -66.6 -36.4 -26.4 16.1 -10.1 647 155 B Q H X S+ 0 0 0 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.865 106.7 52.4 -64.6 -37.6 -29.7 17.5 -11.3 648 156 B T H X S+ 0 0 0 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.901 110.3 48.2 -64.2 -42.4 -29.0 16.2 -14.8 649 157 B A H X S+ 0 0 4 -4,-2.0 4,-1.8 1,-0.2 -2,-0.2 0.874 109.3 53.2 -67.1 -37.9 -28.3 12.8 -13.4 650 158 B D H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -1,-0.2 0.855 105.5 54.4 -63.2 -37.2 -31.5 12.9 -11.3 651 159 B S H X S+ 0 0 0 -4,-1.8 4,-2.2 1,-0.2 -1,-0.2 0.902 108.8 47.8 -63.7 -40.5 -33.5 13.7 -14.5 652 160 B L H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.843 107.2 58.2 -68.2 -33.3 -32.1 10.6 -16.1 653 161 B R H X S+ 0 0 0 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.945 109.1 43.5 -58.2 -49.6 -32.9 8.6 -13.0 654 162 B W H X S+ 0 0 2 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.887 111.8 53.9 -65.0 -41.5 -36.6 9.6 -13.4 655 163 B L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.917 110.5 47.5 -57.2 -42.8 -36.5 8.9 -17.1 656 164 B T H X S+ 0 0 7 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 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-2,-0.2 -4,-0.0 4,-0.2 0.724 98.8 34.5-119.3 -33.0 -45.3 1.8 -28.4 677 185 B H S X S+ 0 0 93 -4,-1.9 4,-1.7 1,-0.1 5,-0.1 0.227 78.7 103.6-123.0 6.1 -47.3 5.0 -28.6 678 186 B E H > S+ 0 0 0 -5,-0.3 4,-2.5 2,-0.2 5,-0.2 0.861 80.9 53.5 -64.0 -38.8 -45.5 7.6 -26.3 679 187 B R H > S+ 0 0 68 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.943 109.5 48.1 -63.9 -46.9 -43.8 9.6 -29.1 680 188 B E H >>S+ 0 0 89 1,-0.2 4,-3.4 2,-0.2 5,-0.6 0.881 112.9 49.5 -58.5 -39.8 -47.1 10.1 -30.9 681 189 B L H X5S+ 0 0 15 -4,-1.7 4,-0.8 3,-0.2 7,-0.3 0.888 110.5 49.4 -68.4 -40.0 -48.7 11.2 -27.7 682 190 B W H <5S+ 0 0 0 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.897 121.0 36.8 -64.5 -39.5 -45.9 13.6 -26.9 683 191 B E H <5S+ 0 0 21 -4,-2.5 -2,-0.2 -5,-0.2 -3,-0.2 0.903 134.5 15.9 -78.9 -42.3 -46.2 15.1 -30.4 684 192 B K H <5S+ 0 0 136 -4,-3.4 -3,-0.2 -5,-0.2 -2,-0.1 0.771 90.3 100.1-111.3 -33.9 -50.0 15.0 -31.1 685 193 B E >X< - 0 0 62 -4,-0.8 3,-1.5 -5,-0.6 4,-0.7 -0.411 66.0-137.8 -64.0 129.4 -52.0 14.5 -27.9 686 194 B P H >> S+ 0 0 93 0, 0.0 3,-0.8 0, 0.0 4,-0.7 0.821 99.4 61.8 -57.8 -36.9 -53.5 17.9 -26.7 687 195 B G H 34 S+ 0 0 4 1,-0.2 4,-0.3 2,-0.2 108,-0.1 0.700 109.1 42.6 -64.8 -19.8 -52.7 17.2 -23.0 688 196 B W H <> S+ 0 0 0 -3,-1.5 4,-2.7 -7,-0.3 -1,-0.2 0.554 94.4 81.7 -98.5 -12.9 -49.0 17.0 -23.8 689 197 B Q H S+ 0 0 0 97,-0.4 4,-2.4 -4,-0.3 -2,-0.2 0.925 113.6 49.4 -65.2 -45.4 -45.7 20.7 -21.8 692 200 B R H X S+ 0 0 5 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.855 110.8 49.0 -67.4 -34.9 -44.0 20.2 -25.2 693 201 B E H X S+ 0 0 44 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.897 111.2 51.3 -68.8 -39.8 -44.3 23.8 -26.2 694 202 B L H X S+ 0 0 0 -4,-1.8 4,-2.7 -5,-0.2 -2,-0.2 0.920 114.0 42.3 -61.8 -46.7 -42.9 24.9 -22.9 695 203 B M H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.902 110.7 54.3 -71.1 -42.1 -39.9 22.7 -23.1 696 204 B E H < S+ 0 0 0 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.903 116.4 40.1 -58.8 -40.1 -39.1 23.3 -26.7 697 205 B K H >< S+ 0 0 69 -4,-1.8 3,-1.6 -5,-0.2 -2,-0.2 0.910 113.9 51.9 -74.1 -44.1 -39.0 27.1 -26.0 698 206 B Q H >< S+ 0 0 3 -4,-2.7 3,-1.8 1,-0.3 -2,-0.2 0.881 104.4 58.6 -58.7 -37.8 -37.2 26.7 -22.6 699 207 B L T 3< S+ 0 0 4 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.555 104.9 51.6 -71.9 -5.8 -34.5 24.7 -24.3 700 208 B T T < S+ 0 0 37 -3,-1.6 2,-1.1 -5,-0.2 -1,-0.3 0.209 77.9 104.4-114.9 12.8 -33.9 27.6 -26.6 701 209 B A < + 0 0 9 -3,-1.8 9,-0.1 1,-0.2 -3,-0.0 -0.822 48.6 177.0 -87.9 98.1 -33.5 30.1 -23.8 702 210 B F + 0 0 27 -2,-1.1 2,-0.3 4,-0.1 -1,-0.2 0.620 42.4 102.9 -88.5 -14.3 -29.7 30.4 -24.1 703 211 B D S > S- 0 0 21 1,-0.1 4,-3.1 -3,-0.1 5,-0.2 -0.553 71.9-136.7 -66.9 130.5 -29.0 33.0 -21.5 704 212 B W H > S+ 0 0 2 -154,-2.6 4,-2.8 -2,-0.3 5,-0.2 0.898 102.1 48.3 -60.2 -42.6 -27.6 31.2 -18.4 705 213 B G H > S+ 0 0 0 -155,-0.3 4,-2.6 2,-0.2 -1,-0.2 0.913 115.0 42.9 -62.4 -47.3 -29.7 33.3 -16.0 706 214 B E H > S+ 0 0 21 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.857 113.3 53.8 -69.1 -35.8 -33.0 32.9 -18.0 707 215 B A H X S+ 0 0 1 -4,-3.1 4,-2.5 2,-0.2 5,-0.3 0.967 112.3 44.9 -59.1 -51.5 -32.2 29.2 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