==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 13-MAY-13 4KPB . COMPND 2 MOLECULE: CYTOCHROME P450 BM-3; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS MEGATERIUM; . AUTHOR K.SADRE-BAZZAZ,J.CATALANO,A.E.MCDERMOTT,L.TONG . 884 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 38407.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 615 69.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 8 0.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 7.5 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 . 4 0.5 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 . 2 0.2 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 . 43 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 110 12.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 363 41.1 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+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 2 0 4 0 0 4 0 2 2 2 2 0 0 4 0 1 0 0 1 1 1 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 0 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 0 0 PARALLEL BRIDGES PER LADDER . 0 2 6 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 8 0 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 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 5 A M 0 0 93 0, 0.0 35,-0.1 0, 0.0 328,-0.0 0.000 360.0 360.0 360.0 129.9 -7.0 -31.2 -36.4 2 6 A P - 0 0 47 0, 0.0 35,-2.7 0, 0.0 30,-0.0 -0.254 360.0-173.1 -64.5 154.3 -10.0 -29.0 -37.3 3 7 A Q - 0 0 66 33,-0.2 3,-0.1 35,-0.0 35,-0.1 -0.972 19.2-125.4-150.9 135.7 -9.4 -25.7 -39.3 4 8 A P - 0 0 18 0, 0.0 33,-0.0 0, 0.0 2,-0.0 -0.024 59.0 -47.8 -70.0-175.1 -11.8 -22.9 -40.3 5 9 A K - 0 0 162 7,-0.1 2,-0.3 1,-0.1 10,-0.2 -0.272 56.8-149.4 -61.2 132.6 -12.4 -21.7 -43.8 6 10 A T - 0 0 81 -3,-0.1 6,-0.2 8,-0.1 2,-0.2 -0.708 6.6-154.1 -99.8 156.7 -9.2 -20.9 -45.8 7 11 A F > - 0 0 89 4,-1.6 3,-2.1 1,-0.4 2,-0.1 -0.539 45.2 -97.0-128.8 65.4 -8.9 -18.3 -48.6 8 12 A G G > S- 0 0 60 1,-0.3 3,-1.4 2,-0.2 -1,-0.4 -0.360 102.5 -5.8 60.8-131.1 -6.2 -19.4 -50.9 9 13 A E G 3 S+ 0 0 180 1,-0.3 -1,-0.3 -3,-0.1 -3,-0.0 0.409 132.8 67.2 -77.0 2.5 -2.8 -17.8 -50.1 10 14 A L G X S- 0 0 88 -3,-2.1 3,-1.5 1,-0.2 -1,-0.3 0.654 83.1-175.2 -89.6 -18.8 -4.7 -15.7 -47.6 11 15 A K T < - 0 0 64 -3,-1.4 -4,-1.6 1,-0.2 -1,-0.2 -0.362 63.9 -27.4 57.7-133.0 -5.3 -18.8 -45.5 12 16 A N T > S+ 0 0 0 27,-1.6 3,-2.6 -6,-0.2 4,-0.4 0.543 111.1 104.7 -89.0 -8.4 -7.6 -18.1 -42.5 13 17 A L G X + 0 0 72 -3,-1.5 3,-2.6 26,-0.5 4,-0.3 0.821 68.8 61.4 -42.9 -51.5 -6.5 -14.4 -42.3 14 18 A P G > S+ 0 0 38 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.748 92.3 70.4 -52.2 -22.5 -9.7 -12.9 -43.8 15 19 A L G < S+ 0 0 46 -3,-2.6 -2,-0.2 1,-0.3 -3,-0.1 0.715 97.6 48.4 -69.8 -21.9 -11.6 -14.4 -40.8 16 20 A L G < S+ 0 0 56 -3,-2.6 2,-2.8 -4,-0.4 -1,-0.3 0.363 78.2 111.2 -94.6 4.0 -9.9 -11.9 -38.5 17 21 A N < + 0 0 146 -3,-1.3 2,-0.3 -4,-0.3 -1,-0.1 -0.280 63.9 87.1 -73.7 57.5 -10.8 -9.1 -40.8 18 22 A T S S- 0 0 70 -2,-2.8 6,-0.0 1,-0.0 -3,-0.0 -0.956 87.2-111.4-150.7 165.2 -13.3 -7.7 -38.3 19 23 A D S S+ 0 0 138 -2,-0.3 400,-0.5 1,-0.2 -2,-0.0 0.718 113.0 44.9 -71.0 -22.7 -13.6 -5.4 -35.3 20 24 A K > + 0 0 69 1,-0.1 4,-1.9 398,-0.1 -1,-0.2 -0.491 62.6 154.4-126.8 63.8 -14.3 -8.4 -32.9 21 25 A P H > S+ 0 0 36 0, 0.0 4,-2.6 0, 0.0 -1,-0.1 0.804 73.1 52.9 -65.1 -34.5 -11.8 -11.2 -33.8 22 26 A V H > S+ 0 0 17 2,-0.2 4,-2.0 1,-0.2 5,-0.1 0.896 110.2 46.9 -70.3 -41.1 -11.8 -12.9 -30.3 23 27 A Q H > S+ 0 0 48 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.869 113.0 51.9 -67.6 -33.4 -15.5 -13.2 -30.2 24 28 A A H X S+ 0 0 32 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.912 108.6 49.8 -63.5 -44.3 -15.2 -14.5 -33.8 25 29 A L H X S+ 0 0 7 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.834 106.3 56.8 -63.8 -32.1 -12.6 -17.0 -32.6 26 30 A M H X S+ 0 0 16 -4,-2.0 4,-1.8 2,-0.2 -1,-0.2 0.864 106.4 49.3 -66.2 -36.4 -15.0 -18.0 -29.7 27 31 A K H X S+ 0 0 133 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.918 110.8 49.3 -67.9 -44.8 -17.7 -18.9 -32.3 28 32 A I H X S+ 0 0 18 -4,-2.1 4,-3.3 1,-0.2 5,-0.4 0.942 110.2 51.5 -57.0 -46.5 -15.2 -20.9 -34.3 29 33 A A H X S+ 0 0 4 -4,-2.8 4,-2.0 1,-0.2 -1,-0.2 0.870 106.5 54.9 -58.4 -36.7 -14.2 -22.7 -31.0 30 34 A D H < S+ 0 0 116 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.926 116.1 37.9 -60.0 -43.7 -17.9 -23.3 -30.5 31 35 A E H < S+ 0 0 135 -4,-2.1 -2,-0.2 1,-0.1 -1,-0.2 0.917 126.5 32.1 -72.9 -47.1 -18.1 -25.0 -33.9 32 36 A L H < S- 0 0 54 -4,-3.3 3,-0.3 1,-0.3 2,-0.2 0.649 99.6-138.1 -95.1 -18.1 -14.7 -26.9 -34.0 33 37 A G < - 0 0 31 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.1 -0.630 53.9 -13.0 100.4-153.8 -14.1 -27.7 -30.4 34 38 A E S S+ 0 0 52 -2,-0.2 15,-2.5 1,-0.1 16,-0.6 0.641 124.3 24.9 -69.9 -21.5 -11.2 -27.7 -28.0 35 39 A I E +A 48 0A 2 -3,-0.3 2,-0.3 13,-0.2 13,-0.2 -0.987 60.4 165.7-146.0 135.8 -8.4 -27.2 -30.6 36 40 A F E -A 47 0A 0 11,-1.5 11,-2.8 -2,-0.3 2,-0.2 -0.993 31.7-120.5-146.8 148.6 -8.2 -25.8 -34.1 37 41 A K E -A 46 0A 67 -35,-2.7 2,-0.4 -2,-0.3 9,-0.2 -0.585 25.0-167.8 -82.8 144.0 -5.4 -24.7 -36.4 38 42 A F E -A 45 0A 11 7,-3.2 7,-2.0 -2,-0.2 2,-0.3 -0.956 5.2-170.7-140.7 120.8 -5.3 -21.2 -37.7 39 43 A E E +A 44 0A 43 -2,-0.4 -27,-1.6 5,-0.2 -26,-0.5 -0.792 11.1 169.8-115.3 150.8 -3.1 -19.9 -40.5 40 44 A A E > -A 43 0A 9 3,-1.7 3,-2.1 -2,-0.3 2,-0.1 -0.915 57.1 -61.0-142.4 168.2 -2.0 -16.6 -42.0 41 45 A P T 3 S- 0 0 74 0, 0.0 3,-0.1 0, 0.0 -31,-0.1 -0.377 128.3 -2.3 -53.1 118.9 0.6 -15.5 -44.5 42 46 A G T 3 S+ 0 0 92 1,-0.2 2,-0.3 -2,-0.1 -3,-0.0 0.246 123.9 89.9 84.1 -12.7 3.8 -16.6 -42.9 43 47 A E E < +A 40 0A 83 -3,-2.1 -3,-1.7 2,-0.0 2,-0.3 -0.802 43.0 176.3-122.2 155.9 2.1 -17.8 -39.7 44 48 A V E +A 39 0A 42 -2,-0.3 292,-0.5 -5,-0.2 2,-0.3 -0.950 13.4 159.6-149.4 140.6 0.5 -20.9 -38.1 45 49 A T E -A 38 0A 14 -7,-2.0 -7,-3.2 -2,-0.3 2,-0.5 -0.973 30.6-129.3-150.3 166.1 -1.0 -21.3 -34.6 46 50 A R E -Ab 37 337A 21 290,-1.0 292,-3.0 -2,-0.3 2,-0.5 -0.978 17.5-143.5-122.5 121.8 -3.4 -23.6 -32.7 47 51 A Y E -Ab 36 338A 23 -11,-2.8 -11,-1.5 -2,-0.5 2,-0.4 -0.741 15.8-160.4 -87.2 123.2 -6.2 -22.2 -30.6 48 52 A L E +Ab 35 339A 0 290,-2.9 292,-2.4 -2,-0.5 296,-0.2 -0.879 20.3 166.4-104.6 138.1 -6.9 -24.2 -27.4 49 53 A S + 0 0 10 -15,-2.5 2,-0.3 -2,-0.4 297,-0.3 0.498 48.1 83.6-126.2 -9.4 -10.2 -23.9 -25.5 50 54 A S > - 0 0 13 -16,-0.6 4,-2.8 1,-0.1 3,-0.2 -0.772 69.8-133.8-108.9 146.7 -10.4 -26.8 -23.0 51 55 A Q H > S+ 0 0 24 -2,-0.3 4,-2.3 293,-0.2 5,-0.2 0.836 107.0 63.9 -58.6 -32.9 -8.9 -27.1 -19.5 52 56 A R H > S+ 0 0 87 1,-0.2 4,-0.6 2,-0.2 -1,-0.2 0.933 113.3 29.1 -58.2 -50.3 -7.7 -30.5 -20.6 53 57 A L H > S+ 0 0 0 -3,-0.2 4,-1.9 2,-0.2 3,-0.3 0.852 117.6 58.4 -81.9 -33.5 -5.4 -29.2 -23.3 54 58 A I H X S+ 0 0 0 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.864 98.2 59.0 -67.3 -34.9 -4.6 -25.9 -21.6 55 59 A K H < S+ 0 0 103 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.881 108.6 46.2 -61.4 -36.7 -3.3 -27.5 -18.4 56 60 A E H >< S+ 0 0 45 -4,-0.6 3,-1.8 -3,-0.3 -2,-0.2 0.899 109.2 54.3 -68.6 -40.8 -0.7 -29.3 -20.6 57 61 A A H 3< S+ 0 0 1 -4,-1.9 -2,-0.2 1,-0.3 -1,-0.2 0.831 101.9 60.1 -61.5 -29.2 0.1 -26.0 -22.4 58 62 A C T 3< S+ 0 0 6 -4,-1.9 2,-0.9 -5,-0.1 -1,-0.3 0.405 74.4 113.3 -83.4 3.4 0.7 -24.4 -19.0 59 63 A D X> - 0 0 48 -3,-1.8 4,-2.3 1,-0.2 3,-1.7 -0.674 56.0-159.5 -75.7 106.5 3.5 -26.9 -18.2 60 64 A E T 34 S+ 0 0 49 -2,-0.9 -1,-0.2 1,-0.3 -2,-0.0 0.612 87.1 63.2 -70.6 -12.5 6.6 -24.6 -18.2 61 65 A S T 34 S+ 0 0 83 1,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.734 117.2 30.2 -77.3 -19.4 9.0 -27.5 -18.8 62 66 A R T <4 S+ 0 0 54 -3,-1.7 258,-2.6 1,-0.3 259,-0.6 0.721 125.7 29.5-111.0 -30.7 7.3 -28.0 -22.2 63 67 A F E < -C 319 0A 4 -4,-2.3 2,-0.3 256,-0.2 -1,-0.3 -0.984 57.4-171.3-137.8 149.1 6.0 -24.6 -23.3 64 68 A D E -C 318 0A 12 254,-1.8 254,-2.5 -2,-0.3 2,-0.1 -0.851 42.3 -73.9-132.1 162.9 7.2 -21.0 -22.7 65 69 A K E -C 317 0A 28 -2,-0.3 2,-0.4 252,-0.2 22,-0.4 -0.370 44.8-148.5 -63.0 134.5 5.6 -17.6 -23.6 66 70 A N - 0 0 11 250,-2.4 2,-1.1 271,-0.2 250,-0.4 -0.838 15.4-124.9-103.0 141.1 5.6 -16.5 -27.2 67 71 A L - 0 0 5 -2,-0.4 17,-0.1 4,-0.1 250,-0.1 -0.771 33.3-153.7 -82.8 102.2 5.8 -13.0 -28.5 68 72 A S > - 0 0 32 -2,-1.1 4,-1.8 1,-0.1 5,-0.2 -0.193 32.4 -99.1 -63.7 167.2 2.8 -12.8 -30.7 69 73 A Q H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.868 125.9 57.7 -57.8 -36.7 2.8 -10.3 -33.5 70 74 A A H > S+ 0 0 16 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.920 106.5 47.2 -60.3 -43.7 0.8 -7.9 -31.3 71 75 A L H > S+ 0 0 16 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.832 109.2 54.4 -68.5 -32.1 3.5 -8.0 -28.6 72 76 A K H < S+ 0 0 94 -4,-1.8 4,-0.5 2,-0.2 -1,-0.2 0.885 109.6 47.1 -69.2 -37.5 6.2 -7.4 -31.2 73 77 A F H >< S+ 0 0 41 -4,-2.1 3,-0.9 1,-0.2 4,-0.2 0.886 112.5 49.5 -67.4 -38.3 4.4 -4.2 -32.5 74 78 A V H >X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 3,-1.8 0.795 97.9 70.2 -70.1 -27.7 4.0 -3.1 -28.9 75 79 A R H 3X S+ 0 0 69 -4,-1.6 4,-1.7 1,-0.3 -1,-0.2 0.746 78.6 77.6 -63.5 -21.9 7.7 -3.7 -28.3 76 80 A D H <4 S+ 0 0 84 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.820 117.8 14.3 -58.5 -27.4 8.4 -0.7 -30.5 77 81 A F H <4 S+ 0 0 1 -3,-1.8 -2,-0.2 -4,-0.2 -1,-0.2 0.615 129.6 52.0-118.0 -20.5 7.5 1.5 -27.5 78 82 A A H >< S- 0 0 0 -4,-2.7 3,-1.8 1,-0.2 6,-0.2 0.488 84.4-178.1 -90.9 -6.1 7.5 -1.0 -24.6 79 83 A G T 3< - 0 0 6 -4,-1.7 -1,-0.2 -5,-0.3 5,-0.1 -0.029 60.8 -20.4 46.3-139.3 11.0 -2.2 -25.5 80 84 A D T 3 S+ 0 0 24 5,-0.1 -1,-0.2 3,-0.1 5,-0.1 -0.170 95.6 138.8 -95.0 39.7 12.5 -5.1 -23.4 81 85 A G S X S- 0 0 0 -3,-1.8 3,-0.5 159,-0.2 4,-0.3 -0.208 73.7 -89.4 -66.4 173.8 10.1 -4.4 -20.5 82 86 A L G > S+ 0 0 16 1,-0.2 3,-0.5 2,-0.2 -1,-0.1 0.801 122.3 52.4 -61.0 -32.1 8.6 -7.4 -18.8 83 87 A F G 3 S+ 0 0 57 1,-0.2 -1,-0.2 -5,-0.1 -8,-0.1 0.815 115.7 35.5 -80.1 -33.7 5.6 -7.7 -21.0 84 88 A T G < S+ 0 0 0 -3,-0.5 2,-0.3 -6,-0.2 -1,-0.2 0.091 96.6 98.8-113.0 24.3 7.3 -7.7 -24.4 85 89 A S S < S- 0 0 0 -3,-0.5 2,-0.1 -4,-0.3 -5,-0.1 -0.823 73.7-110.2-114.4 149.2 10.5 -9.6 -23.7 86 90 A W > - 0 0 89 -2,-0.3 3,-1.5 1,-0.1 6,-0.3 -0.482 29.0-121.6 -68.1 144.7 11.5 -13.3 -24.2 87 91 A T T 3 S+ 0 0 17 -22,-0.4 6,-0.3 1,-0.3 -1,-0.1 0.851 113.7 54.4 -53.0 -34.5 11.9 -15.3 -21.0 88 92 A H T 3 S+ 0 0 136 4,-0.1 -1,-0.3 5,-0.1 2,-0.2 0.538 80.9 108.7 -84.2 -8.3 15.5 -16.0 -22.1 89 93 A E S X> S- 0 0 51 -3,-1.5 3,-1.3 1,-0.1 4,-1.2 -0.539 75.3-129.4 -67.6 134.7 16.4 -12.3 -22.5 90 94 A K H 3> S+ 0 0 102 1,-0.3 4,-1.9 -2,-0.2 5,-0.1 0.862 105.6 55.8 -53.7 -43.5 18.7 -11.2 -19.7 91 95 A N H 3> S+ 0 0 26 1,-0.2 4,-2.2 2,-0.2 5,-0.3 0.723 100.0 60.4 -66.0 -23.1 16.6 -8.2 -18.9 92 96 A W H <> S+ 0 0 7 -3,-1.3 4,-2.7 -6,-0.3 -1,-0.2 0.986 109.4 38.8 -67.4 -55.0 13.5 -10.2 -18.4 93 97 A K H X S+ 0 0 45 -4,-1.2 4,-2.8 -6,-0.3 5,-0.2 0.887 117.5 53.0 -62.0 -37.8 14.9 -12.4 -15.5 94 98 A K H X S+ 0 0 9 -4,-1.9 4,-2.0 -5,-0.2 -1,-0.2 0.959 113.6 39.0 -63.5 -54.0 16.6 -9.4 -14.1 95 99 A A H X S+ 0 0 0 -4,-2.2 4,-2.9 1,-0.2 5,-0.3 0.885 116.1 55.4 -65.4 -35.5 13.6 -7.0 -14.0 96 100 A H H X S+ 0 0 16 -4,-2.7 4,-2.3 -5,-0.3 -2,-0.2 0.943 108.7 45.5 -59.7 -51.1 11.5 -10.0 -12.9 97 101 A N H < S+ 0 0 34 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.893 117.9 44.5 -59.7 -42.8 13.7 -10.8 -9.9 98 102 A I H < S+ 0 0 16 -4,-2.0 4,-0.4 -5,-0.2 -2,-0.2 0.925 119.5 39.0 -68.9 -47.2 13.9 -7.2 -8.8 99 103 A L H >X S+ 0 0 0 -4,-2.9 3,-0.9 -5,-0.2 4,-0.6 0.782 91.8 84.6 -80.5 -29.9 10.2 -6.3 -9.3 100 104 A L G >< S+ 0 0 63 -4,-2.3 3,-1.9 -5,-0.3 4,-0.3 0.882 92.6 45.2 -44.0 -54.4 8.5 -9.4 -8.0 101 105 A P G >4 S+ 0 0 57 0, 0.0 3,-1.1 0, 0.0 6,-0.3 0.829 107.3 59.7 -65.2 -27.8 8.5 -8.5 -4.2 102 106 A S G <4 S+ 0 0 15 -3,-0.9 -2,-0.2 -4,-0.4 -3,-0.1 0.501 107.5 47.5 -74.7 -4.5 7.4 -5.0 -5.0 103 107 A F G << S+ 0 0 14 -3,-1.9 285,-0.4 -4,-0.6 286,-0.3 0.280 87.4 117.8-114.5 5.9 4.2 -6.5 -6.6 104 108 A S S <> S- 0 0 15 -3,-1.1 4,-0.8 -4,-0.3 692,-0.1 -0.211 81.1-107.2 -68.0 164.8 3.4 -8.9 -3.8 105 109 A Q H >> S+ 0 0 21 690,-0.3 3,-1.2 1,-0.2 4,-0.5 0.915 123.1 55.1 -56.3 -44.0 0.2 -8.7 -1.8 106 110 A Q H >4 S+ 0 0 52 1,-0.3 3,-1.5 689,-0.2 4,-0.4 0.899 101.6 57.7 -55.9 -42.2 2.3 -7.4 1.2 107 111 A A H >> S+ 0 0 21 -6,-0.3 3,-1.2 1,-0.3 4,-0.8 0.735 88.9 75.0 -61.7 -22.4 3.6 -4.6 -1.1 108 112 A M H XX S+ 0 0 0 -3,-1.2 4,-1.4 -4,-0.8 3,-0.6 0.807 82.1 68.6 -64.4 -26.4 0.0 -3.4 -1.7 109 113 A K H << S+ 0 0 114 -3,-1.5 4,-0.4 -4,-0.5 -1,-0.3 0.871 99.3 51.5 -56.1 -36.4 0.0 -1.9 1.8 110 114 A G H <4 S+ 0 0 58 -3,-1.2 4,-0.3 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5,-0.2 0.950 114.8 47.0 -59.7 -48.6 0.4 9.7 -27.2 173 177 A M H X S+ 0 0 0 -4,-3.2 4,-2.7 2,-0.2 5,-0.2 0.943 114.1 46.7 -59.4 -47.3 0.4 6.3 -25.4 174 178 A V H X S+ 0 0 69 -4,-3.3 4,-2.3 1,-0.2 -1,-0.2 0.933 114.3 48.4 -61.7 -46.9 -3.2 5.6 -26.4 175 179 A R H X S+ 0 0 101 -4,-2.9 4,-2.7 -5,-0.3 -1,-0.2 0.913 112.4 48.8 -52.7 -50.1 -2.4 6.7 -30.0 176 180 A A H X S+ 0 0 0 -4,-3.1 4,-2.3 -5,-0.2 -2,-0.2 0.905 111.4 48.8 -61.8 -41.6 0.7 4.5 -30.1 177 181 A L H X S+ 0 0 17 -4,-2.7 4,-1.9 -5,-0.2 -1,-0.2 0.914 112.4 48.8 -64.6 -43.4 -1.2 1.5 -28.7 178 182 A D H X S+ 0 0 83 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.906 110.2 50.9 -64.3 -43.7 -4.0 1.9 -31.3 179 183 A E H X S+ 0 0 30 -4,-2.7 4,-1.2 1,-0.2 -1,-0.2 0.924 109.1 51.5 -59.9 -43.6 -1.5 2.2 -34.1 180 184 A A H < S+ 0 0 0 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.880 112.3 45.9 -64.0 -37.7 0.3 -1.0 -33.0 181 185 A M H >< S+ 0 0 24 -4,-1.9 3,-1.6 1,-0.2 -1,-0.2 0.880 107.0 57.7 -71.4 -37.1 -3.0 -2.9 -33.0 182 186 A N H 3< S+ 0 0 105 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.755 95.2 66.9 -66.8 -21.9 -4.1 -1.5 -36.3 183 187 A K T 3< 0 0 80 -4,-1.2 -1,-0.3 -5,-0.2 -2,-0.2 0.670 360.0 360.0 -70.1 -17.2 -1.0 -2.9 -37.9 184 188 A L < 0 0 116 -3,-1.6 -3,-0.1 -4,-0.3 -2,-0.0 0.328 360.0 360.0 -72.0 360.0 -2.3 -6.5 -37.2 185 ! 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 0.0 186 199 A D > 0 0 168 0, 0.0 4,-0.6 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 3.5 2.2 6.7 -44.1 187 200 A E H > + 0 0 99 2,-0.2 4,-2.4 1,-0.2 3,-0.2 0.735 360.0 70.8 -75.4 -27.4 1.5 9.7 -41.9 188 201 A N H > S+ 0 0 93 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.882 95.2 54.6 -48.2 -40.3 0.6 7.1 -39.3 189 202 A K H > S+ 0 0 116 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.846 106.3 47.1 -70.2 -37.8 4.3 6.4 -39.2 190 203 A R H X S+ 0 0 161 -4,-0.6 4,-1.6 -3,-0.2 -1,-0.2 0.933 115.0 48.0 -66.5 -44.4 5.4 10.0 -38.5 191 204 A Q H X S+ 0 0 44 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.923 110.7 51.2 -60.9 -46.8 2.8 10.2 -35.7 192 205 A F H X S+ 0 0 5 -4,-2.8 4,-2.2 1,-0.2 3,-0.3 0.901 106.1 56.0 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149 B T H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.884 112.4 50.6 -72.2 -36.0 16.3 -44.2 8.3 590 150 B L H X S+ 0 0 8 -4,-2.2 4,-2.5 2,-0.2 -1,-0.2 0.934 113.9 45.0 -63.3 -46.3 18.6 -45.7 11.0 591 151 B D H X S+ 0 0 2 -4,-1.8 4,-2.7 -5,-0.3 -2,-0.2 0.889 113.2 50.1 -66.0 -39.7 18.9 -49.0 9.2 592 152 B T H X S+ 0 0 0 -4,-2.2 4,-3.0 2,-0.2 5,-0.4 0.928 113.3 45.4 -64.4 -45.7 19.4 -47.3 5.8 593 153 B I H X S+ 0 0 11 -4,-2.5 4,-2.3 2,-0.2 5,-0.3 0.912 114.1 49.6 -66.3 -39.0 22.1 -45.1 7.1 594 154 B G H X S+ 0 0 0 -4,-2.5 4,-2.2 -5,-0.2 6,-1.9 0.930 115.8 42.9 -63.4 -42.4 23.7 -48.0 8.9 595 155 B L H X S+ 0 0 5 -4,-2.7 4,-1.3 4,-0.3 -2,-0.2 0.928 124.1 34.0 -70.7 -46.8 23.6 -50.2 5.8 596 156 B C H < S+ 0 0 0 -4,-3.0 68,-2.2 -5,-0.2 69,-0.2 0.739 120.7 53.1 -79.6 -25.1 24.7 -47.5 3.3 597 157 B G H < S- 0 0 2 -4,-2.3 68,-1.8 -5,-0.4 -3,-0.2 0.944 137.1 -12.8 -77.9 -52.0 27.0 -45.9 5.9 598 158 B F H < S- 0 0 1 -4,-2.2 -3,-0.2 -5,-0.3 -2,-0.2 0.028 88.6-105.4-146.6 34.1 29.1 -48.8 7.0 599 159 B N S < S+ 0 0 69 -4,-1.3 2,-0.4 1,-0.2 -4,-0.3 0.784 76.1 136.7 49.4 32.8 27.5 -52.0 5.7 600 160 B Y - 0 0 53 -6,-1.9 2,-0.6 -7,-0.1 -2,-0.2 -0.899 47.7-140.9-111.6 142.8 26.2 -52.8 9.2 601 161 B R - 0 0 99 -2,-0.4 -10,-0.1 1,-0.1 -9,-0.1 -0.893 18.7-179.8-109.7 112.6 22.6 -54.1 9.9 602 162 B F - 0 0 0 -2,-0.6 9,-0.3 -11,-0.1 -1,-0.1 0.654 28.9-150.2 -76.4 -17.0 20.8 -52.8 13.0 603 163 B N > + 0 0 53 1,-0.1 3,-1.8 -12,-0.1 4,-0.1 0.875 28.2 169.5 46.4 48.4 17.9 -55.0 12.0 604 164 B S G > + 0 0 6 1,-0.3 3,-1.2 -17,-0.3 -1,-0.1 0.764 68.8 60.9 -61.2 -26.7 15.4 -52.6 13.6 605 165 B F G 3 S+ 0 0 38 1,-0.2 -1,-0.3 -18,-0.1 -2,-0.1 0.536 98.8 59.0 -81.9 -1.6 12.3 -54.3 12.1 606 166 B Y G < S+ 0 0 172 -3,-1.8 2,-0.3 -4,-0.1 -1,-0.2 0.293 107.2 52.5 -99.8 7.1 13.3 -57.5 14.0 607 167 B R < - 0 0 92 -3,-1.2 4,-0.1 1,-0.1 -4,-0.0 -0.967 49.6-162.2-141.0 149.4 13.1 -55.8 17.4 608 168 B D S S+ 0 0 125 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.704 98.7 54.1 -95.1 -32.2 10.9 -53.8 19.7 609 169 B Q S S- 0 0 143 1,-0.0 -1,-0.2 6,-0.0 6,-0.0 -0.899 99.4-126.0 -94.6 118.9 14.0 -52.9 21.7 610 170 B P - 0 0 52 0, 0.0 5,-0.1 0, 0.0 -2,-0.1 -0.051 34.8 -73.8 -63.8 160.7 16.6 -51.4 19.3 611 171 B H >> - 0 0 17 -9,-0.3 4,-2.3 1,-0.1 3,-0.6 -0.228 50.4-111.7 -44.1 138.0 20.2 -52.5 18.8 612 172 B P H 3> S+ 0 0 77 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.826 117.3 58.7 -49.1 -39.3 22.3 -51.4 21.8 613 173 B F H 3> S+ 0 0 1 2,-0.2 4,-3.1 1,-0.2 5,-0.2 0.947 109.4 43.8 -56.2 -48.0 24.2 -48.9 19.6 614 174 B I H <> S+ 0 0 4 -3,-0.6 4,-3.0 2,-0.2 5,-0.3 0.920 111.5 52.9 -64.4 -45.8 20.9 -47.2 18.7 615 175 B T H X S+ 0 0 49 -4,-2.3 4,-1.6 1,-0.2 -1,-0.2 0.904 114.6 43.8 -54.5 -43.1 19.7 -47.3 22.3 616 176 B S H X S+ 0 0 4 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.931 113.6 48.9 -70.2 -46.1 23.0 -45.6 23.3 617 177 B M H X S+ 0 0 0 -4,-3.1 4,-2.6 1,-0.2 -2,-0.2 0.937 113.5 46.6 -58.7 -47.9 23.0 -43.1 20.5 618 178 B V H X S+ 0 0 67 -4,-3.0 4,-2.4 1,-0.2 -1,-0.2 0.876 113.5 49.2 -62.7 -38.7 19.5 -42.0 21.1 619 179 B R H X S+ 0 0 94 -4,-1.6 4,-2.2 -5,-0.3 -1,-0.2 0.853 111.2 49.4 -70.5 -37.1 20.1 -41.7 24.9 620 180 B A H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.913 112.0 48.2 -65.0 -45.8 23.2 -39.7 24.4 621 181 B L H X S+ 0 0 19 -4,-2.6 4,-1.7 -5,-0.2 -2,-0.2 0.929 111.4 50.9 -60.7 -45.0 21.4 -37.4 22.0 622 182 B D H X S+ 0 0 85 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.902 110.2 49.2 -58.6 -44.4 18.6 -37.1 24.6 623 183 B E H X S+ 0 0 29 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.904 107.3 55.2 -63.6 -42.3 21.0 -36.2 27.4 624 184 B A H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.864 112.6 42.9 -58.5 -38.3 22.8 -33.6 25.2 625 185 B M H >< S+ 0 0 25 -4,-1.7 3,-1.7 1,-0.2 -1,-0.2 0.880 107.5 59.5 -76.8 -37.5 19.4 -31.8 24.7 626 186 B N H 3< S+ 0 0 108 -4,-2.3 -2,-0.2 1,-0.3 -1,-0.2 0.768 99.3 57.7 -65.6 -25.7 18.2 -32.1 28.3 627 187 B K T 3< 0 0 76 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.1 0.332 360.0 360.0 -88.9 12.7 21.2 -30.2 29.6 628 188 B L < 0 0 120 -3,-1.7 -3,-0.0 -114,-0.0 -4,-0.0 -0.387 360.0 360.0 -74.3 360.0 20.4 -27.1 27.5 629 ! 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 0.0 630 198 B Y > 0 0 232 0, 0.0 4,-0.6 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 1.8 22.3 -34.9 37.4 631 199 B D T 4 + 0 0 124 1,-0.2 4,-0.3 2,-0.2 0, 0.0 0.772 360.0 40.4 -83.0 -26.0 25.4 -36.6 38.6 632 200 B E T > S+ 0 0 140 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.502 97.2 74.6-104.3 -5.5 24.7 -40.1 37.4 633 201 B N H > S+ 0 0 71 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.864 95.0 58.8 -58.7 -37.0 23.3 -39.0 34.1 634 202 B K H X S+ 0 0 118 -4,-0.6 4,-2.8 2,-0.2 -2,-0.2 0.853 100.4 51.7 -63.7 -39.1 27.0 -38.4 33.5 635 203 B R H > S+ 0 0 136 -4,-0.3 4,-2.9 2,-0.2 -1,-0.2 0.941 112.5 45.8 -61.5 -48.7 27.9 -42.1 34.0 636 204 B Q H < S+ 0 0 61 -4,-1.6 5,-0.2 2,-0.2 -2,-0.2 0.935 112.0 52.2 -59.2 -47.1 25.2 -43.2 31.5 637 205 B F H >X S+ 0 0 8 -4,-2.8 4,-2.0 1,-0.2 3,-1.5 0.945 113.2 43.8 -54.8 -50.3 26.4 -40.5 29.1 638 206 B Q H 3X S+ 0 0 100 -4,-2.8 4,-1.5 1,-0.3 -1,-0.2 0.890 114.0 51.0 -62.2 -38.2 30.0 -41.8 29.4 639 207 B E H 3< S+ 0 0 90 -4,-2.9 -1,-0.3 1,-0.2 -2,-0.2 0.262 109.4 51.2 -88.7 13.9 28.8 -45.3 29.2 640 208 B D H <> S+ 0 0 1 -3,-1.5 4,-2.0 -5,-0.1 -2,-0.2 0.601 103.8 58.4-107.8 -32.2 26.8 -44.5 26.0 641 209 B I H X S+ 0 0 17 -4,-2.0 4,-3.0 -5,-0.2 -2,-0.2 0.904 106.3 46.7 -60.3 -44.6 29.8 -42.9 24.4 642 210 B K H X S+ 0 0 52 -4,-1.5 4,-4.1 2,-0.2 5,-0.3 0.879 107.1 56.5 -76.6 -29.2 32.0 -46.0 24.5 643 211 B V H > S+ 0 0 45 2,-0.2 4,-2.6 3,-0.2 5,-0.3 0.975 113.4 42.7 -54.3 -53.8 29.3 -48.3 23.3 644 212 B M H X S+ 0 0 0 -4,-2.0 4,-2.1 1,-0.2 5,-0.3 0.963 119.0 43.6 -57.2 -54.0 29.1 -46.0 20.2 645 213 B N H X S+ 0 0 23 -4,-3.0 4,-3.1 1,-0.2 5,-0.3 0.934 113.5 50.9 -58.2 -49.8 32.9 -45.7 19.9 646 214 B D H X S+ 0 0 102 -4,-4.1 4,-2.0 1,-0.2 -1,-0.2 0.923 111.7 46.5 -56.7 -48.1 33.5 -49.4 20.6 647 215 B L H X S+ 0 0 23 -4,-2.6 4,-1.9 -5,-0.3 -1,-0.2 0.947 117.8 40.7 -62.0 -49.4 31.0 -50.6 17.9 648 216 B V H X S+ 0 0 0 -4,-2.1 4,-2.7 -5,-0.3 5,-0.2 0.929 113.3 53.5 -68.9 -43.6 32.2 -48.3 15.2 649 217 B D H X S+ 0 0 55 -4,-3.1 4,-2.7 -5,-0.3 -1,-0.2 0.900 110.5 48.1 -56.7 -40.6 35.9 -48.6 15.9 650 218 B K H X S+ 0 0 76 -4,-2.0 4,-3.8 -5,-0.3 -1,-0.2 0.895 109.9 50.6 -72.2 -36.0 35.6 -52.4 15.7 651 219 B I H X S+ 0 0 11 -4,-1.9 4,-2.4 2,-0.2 -1,-0.2 0.906 111.6 49.0 -66.1 -39.5 33.7 -52.3 12.4 652 220 B I H X S+ 0 0 3 -4,-2.7 4,-1.7 2,-0.2 -2,-0.2 0.964 114.3 45.8 -60.4 -49.0 36.4 -50.0 11.1 653 221 B A H X S+ 0 0 44 -4,-2.7 4,-1.1 1,-0.2 3,-0.3 0.937 109.9 54.4 -58.7 -47.9 39.0 -52.4 12.3 654 222 B D H >< S+ 0 0 82 -4,-3.8 3,-0.7 1,-0.2 -1,-0.2 0.922 107.5 49.7 -51.7 -48.3 37.2 -55.4 10.9 655 223 B R H >< S+ 0 0 54 -4,-2.4 3,-0.8 1,-0.2 -1,-0.2 0.820 96.2 72.7 -64.6 -31.1 37.1 -53.8 7.4 656 224 B K H 3< S+ 0 0 151 -4,-1.7 2,-0.6 -3,-0.3 -1,-0.2 0.927 112.1 28.1 -40.5 -54.7 40.9 -53.2 7.8 657 225 B A T << 0 0 92 -4,-1.1 -1,-0.3 -3,-0.7 -2,-0.1 -0.726 360.0 360.0-110.0 80.9 41.3 -56.9 7.3 658 226 B S < 0 0 109 -3,-0.8 -1,-0.1 -2,-0.6 -2,-0.1 0.468 360.0 360.0-129.3 360.0 38.2 -57.7 5.1 659 ! 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 0.0 660 229 B Q 0 0 120 0, 0.0 2,-0.4 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 90.8 35.9 -53.5 -0.1 661 230 B S - 0 0 45 2,-0.1 5,-0.5 0, 0.0 2,-0.3 -0.991 360.0-115.5-135.6 132.6 32.2 -52.6 -0.8 662 231 B D S S+ 0 0 117 -2,-0.4 5,-0.3 4,-0.1 -108,-0.1 0.385 70.8 126.1 -59.7 2.4 31.5 -49.1 -2.0 663 232 B D S > S- 0 0 4 -2,-0.3 4,-1.7 3,-0.1 -66,-0.2 0.156 82.9 -88.2 -41.0 175.2 29.5 -47.9 1.1 664 233 B L H > S+ 0 0 4 -68,-2.2 4,-2.5 1,-0.2 5,-0.2 0.888 127.7 58.5 -63.2 -40.4 30.6 -44.7 2.8 665 234 B L H > S+ 0 0 0 -68,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.916 105.9 50.3 -55.7 -42.5 33.1 -46.5 5.0 666 235 B T H > S+ 0 0 17 -5,-0.5 4,-2.0 1,-0.2 5,-0.3 0.932 109.8 49.8 -61.3 -44.8 34.9 -47.9 2.0 667 236 B H H X S+ 0 0 51 -4,-1.7 4,-2.7 -5,-0.3 -1,-0.2 0.883 111.7 49.4 -61.3 -37.1 35.1 -44.4 0.4 668 237 B M H < S+ 0 0 2 -4,-2.5 12,-0.5 1,-0.2 -1,-0.2 0.851 108.8 51.4 -73.8 -32.1 36.5 -43.0 3.5 669 238 B L H < S+ 0 0 57 -4,-2.1 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