==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 22-APR-11 3RN9 . COMPND 2 MOLECULE: TOLUENE O-XYLENE MONOOXYGENASE COMPONENT; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS SP. OX1; . AUTHOR G.GUCINSKI,W.J.SONG,S.J.LIPPARD,M.H.SAZINSKY . 898 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31222.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 666 74.2 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 . 28 3.1 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 . 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 . 26 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 421 46.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 40 4.5 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 5 1 3 4 2 6 3 2 0 3 1 0 0 1 1 0 0 0 1 2 1 1 0 0 0 1 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 1 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 71 0, 0.0 2,-0.3 0, 0.0 589,-0.2 0.000 360.0 360.0 360.0 153.7 53.2 -81.9 -1.7 2 3 A M - 0 0 84 588,-0.1 2,-0.0 586,-0.0 3,-0.0 -0.873 360.0-116.2-114.3 147.1 49.5 -81.6 -2.7 3 4 A L - 0 0 31 -2,-0.3 2,-0.4 1,-0.1 3,-0.1 -0.317 33.7-110.0 -64.1 157.0 47.7 -82.6 -5.8 4 5 A K > - 0 0 130 1,-0.1 3,-1.6 -2,-0.0 4,-0.5 -0.790 30.5-117.8 -85.4 139.4 46.0 -79.9 -7.9 5 6 A R G >> S+ 0 0 79 -2,-0.4 3,-2.1 1,-0.2 4,-2.1 0.891 109.8 64.5 -38.6 -56.5 42.2 -80.3 -7.6 6 7 A E G 34 S+ 0 0 120 1,-0.3 4,-0.5 2,-0.2 -1,-0.2 0.773 95.8 60.4 -42.6 -36.7 41.8 -80.9 -11.3 7 8 A D G <4 S+ 0 0 73 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.703 120.8 17.7 -68.0 -27.3 43.8 -84.2 -11.1 8 9 A W T X> S+ 0 0 12 -3,-2.1 3,-0.7 -4,-0.5 4,-0.6 0.405 93.5 99.5-127.4 -8.8 41.5 -86.0 -8.6 9 10 A Y H >X S+ 0 0 8 -4,-2.1 3,-3.3 1,-0.2 4,-0.6 0.946 78.0 58.5 -46.1 -60.7 38.2 -84.2 -8.7 10 11 A D H >4 S+ 0 0 90 -4,-0.5 3,-1.3 1,-0.3 -1,-0.2 0.808 96.6 63.5 -43.5 -37.3 36.5 -86.7 -11.0 11 12 A L H X4 S+ 0 0 9 -3,-0.7 3,-0.8 1,-0.3 -1,-0.3 0.735 93.1 63.6 -61.8 -20.0 37.1 -89.5 -8.6 12 13 A T H << S+ 0 0 8 -3,-3.3 -1,-0.3 -4,-0.6 -2,-0.2 0.793 112.9 34.1 -72.3 -25.8 34.9 -87.6 -6.0 13 14 A R T << S+ 0 0 38 -3,-1.3 2,-0.9 -4,-0.6 3,-0.3 -0.022 87.2 102.4-120.2 23.2 31.9 -88.0 -8.3 14 15 A T < + 0 0 53 -3,-0.8 -1,-0.1 1,-0.2 -3,-0.0 -0.698 50.2 116.5-101.6 75.4 32.8 -91.4 -9.8 15 16 A T + 0 0 0 -2,-0.9 2,-0.2 603,-0.1 -1,-0.2 0.437 28.6 112.6-132.5 -4.6 30.2 -93.1 -7.6 16 17 A N + 0 0 7 -3,-0.3 2,-0.3 24,-0.0 599,-0.0 -0.506 38.9 176.6 -71.5 143.1 27.5 -94.7 -9.6 17 18 A W - 0 0 7 -2,-0.2 -2,-0.0 598,-0.1 659,-0.0 -0.928 38.0-103.1-140.4 165.1 27.3 -98.5 -9.7 18 19 A T - 0 0 75 -2,-0.3 5,-0.0 657,-0.1 -2,-0.0 -0.837 41.4-135.2 -93.6 106.7 25.0 -101.1 -11.2 19 20 A P + 0 0 16 0, 0.0 5,-0.2 0, 0.0 670,-0.1 -0.188 31.4 167.9 -61.6 156.5 22.7 -102.4 -8.3 20 21 A K S S+ 0 0 136 668,-0.1 3,-0.1 3,-0.1 669,-0.1 0.486 70.2 53.0-145.1 -29.7 22.2 -106.2 -8.1 21 22 A Y S S+ 0 0 53 667,-0.2 2,-0.3 2,-0.0 668,-0.0 0.543 125.3 20.0 -95.7 -13.4 20.6 -107.0 -4.7 22 23 A V S S- 0 0 12 0, 0.0 2,-0.2 0, 0.0 671,-0.1 -0.842 95.9-101.1-137.3 174.1 17.8 -104.5 -5.4 23 24 A T >> - 0 0 76 -2,-0.3 4,-2.8 1,-0.1 3,-0.5 -0.671 27.2-112.3-103.1 155.7 16.7 -103.0 -8.8 24 25 A E H 3> S+ 0 0 64 -2,-0.2 4,-3.3 1,-0.2 -1,-0.1 0.926 118.7 51.4 -48.0 -50.0 17.7 -99.6 -10.1 25 26 A N H 34 S+ 0 0 112 1,-0.3 -1,-0.2 2,-0.2 5,-0.1 0.784 109.9 49.7 -59.8 -33.4 14.0 -98.5 -9.8 26 27 A E H <4 S+ 0 0 92 -3,-0.5 -1,-0.3 1,-0.2 -2,-0.2 0.900 115.7 41.7 -72.9 -41.5 13.9 -99.6 -6.3 27 28 A L H < S+ 0 0 1 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.854 129.8 29.8 -70.0 -34.6 17.1 -97.7 -5.4 28 29 A F S < S- 0 0 5 -4,-3.3 -1,-0.3 -5,-0.3 7,-0.2 -0.641 84.4-160.8-125.8 70.9 16.1 -94.7 -7.5 29 30 A P >> - 0 0 18 0, 0.0 4,-2.0 0, 0.0 3,-1.9 -0.331 21.2-128.5 -60.9 131.5 12.2 -94.6 -7.3 30 31 A E H 3> S+ 0 0 88 1,-0.3 4,-2.6 2,-0.2 6,-0.1 0.818 105.5 60.1 -52.7 -43.4 11.0 -92.4 -10.2 31 32 A E H 34 S+ 0 0 97 1,-0.2 -1,-0.3 2,-0.2 508,-0.1 0.782 117.1 33.6 -56.2 -29.5 8.8 -90.2 -8.0 32 33 A M H <4 S+ 0 0 0 -3,-1.9 152,-2.3 151,-0.2 -2,-0.2 0.760 127.8 34.9 -97.0 -28.1 11.9 -89.2 -6.1 33 34 A S H < S- 0 0 1 -4,-2.0 152,-1.2 150,-0.3 85,-0.2 0.803 76.4-154.8 -95.4 -38.6 14.6 -89.2 -8.9 34 35 A G < + 0 0 0 -4,-2.6 -3,-0.1 -5,-0.3 -4,-0.1 0.901 30.9 160.7 60.8 42.9 12.7 -88.0 -11.9 35 36 A A > - 0 0 4 -7,-0.2 3,-1.5 -5,-0.1 -1,-0.1 0.726 35.0-149.4 -70.8 -23.0 15.2 -89.8 -14.1 36 37 A R T 3 - 0 0 49 1,-0.3 3,-0.1 -6,-0.1 -1,-0.1 0.766 58.3 -61.5 64.2 36.2 12.6 -89.7 -16.9 37 38 A G T 3 S+ 0 0 81 1,-0.3 2,-0.4 0, 0.0 -1,-0.3 0.401 103.5 131.7 72.5 -4.2 13.5 -92.9 -18.8 38 39 A I < - 0 0 12 -3,-1.5 -1,-0.3 1,-0.1 5,-0.1 -0.729 62.1-109.4 -82.9 126.9 17.0 -91.4 -19.4 39 40 A S > - 0 0 63 -2,-0.4 4,-1.9 -3,-0.1 3,-0.3 -0.040 13.6-117.4 -58.7 149.8 19.7 -93.9 -18.5 40 41 A M H >> S+ 0 0 15 1,-0.2 4,-1.3 2,-0.2 3,-0.6 0.946 117.1 55.1 -43.4 -56.1 22.1 -93.7 -15.6 41 42 A E H 34 S+ 0 0 155 1,-0.2 3,-0.3 2,-0.2 4,-0.3 0.857 105.9 50.7 -50.0 -41.7 25.0 -93.5 -18.1 42 43 A A H >4 S+ 0 0 22 -3,-0.3 3,-1.0 1,-0.2 -1,-0.2 0.844 106.7 54.3 -72.4 -30.6 23.4 -90.5 -19.8 43 44 A W H X< S+ 0 0 4 -4,-1.9 3,-1.7 -3,-0.6 -1,-0.2 0.733 93.0 73.1 -66.7 -26.2 23.0 -88.7 -16.4 44 45 A E T 3< S+ 0 0 74 -4,-1.3 -1,-0.2 -3,-0.3 -2,-0.2 0.621 79.2 74.2 -66.7 -11.7 26.8 -89.2 -15.8 45 46 A K T < + 0 0 174 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.685 69.0 121.5 -69.0 -16.9 27.3 -86.5 -18.5 46 47 A Y < + 0 0 8 -3,-1.7 2,-0.4 -4,-0.1 75,-0.3 -0.267 40.5 179.7 -52.6 116.2 26.2 -84.0 -15.8 47 48 A D - 0 0 82 -2,-0.1 -1,-0.1 74,-0.1 -2,-0.0 -0.804 18.9-147.9-132.5 94.4 29.0 -81.6 -15.2 48 49 A E - 0 0 0 -2,-0.4 188,-0.1 1,-0.1 3,-0.0 -0.238 9.9-145.3 -55.8 133.7 28.6 -78.8 -12.7 49 50 A P S S+ 0 0 75 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 0.799 84.4 58.0 -80.8 -21.8 30.5 -75.8 -13.8 50 51 A Y S S- 0 0 145 181,-0.2 2,-0.3 182,-0.1 185,-0.1 -0.932 75.5-166.2-108.4 116.8 31.6 -74.6 -10.3 51 52 A K + 0 0 61 -2,-0.6 2,-0.3 -3,-0.0 181,-0.0 -0.721 14.9 163.3-105.9 147.7 33.6 -77.2 -8.5 52 53 A I - 0 0 17 -2,-0.3 2,-0.3 180,-0.1 76,-0.1 -0.977 20.1-145.3-154.9 156.0 34.5 -77.4 -4.8 53 54 A T >> - 0 0 7 -2,-0.3 4,-2.4 1,-0.1 3,-0.6 -0.928 33.5-100.3-126.1 154.4 35.7 -80.2 -2.5 54 55 A Y H 3> S+ 0 0 3 -2,-0.3 4,-2.2 1,-0.2 5,-0.3 0.805 118.7 47.9 -38.6 -53.3 35.1 -80.9 1.2 55 56 A P H 3> S+ 0 0 16 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.921 113.9 47.6 -65.6 -39.9 38.4 -79.4 2.6 56 57 A E H <> S+ 0 0 62 -3,-0.6 4,-2.7 1,-0.2 5,-0.3 0.930 111.5 53.7 -55.6 -45.6 38.0 -76.3 0.5 57 58 A Y H X S+ 0 0 2 -4,-2.4 4,-3.0 1,-0.2 5,-0.3 0.946 109.9 42.3 -56.8 -57.2 34.3 -76.0 1.7 58 59 A V H X S+ 0 0 0 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.789 117.6 49.0 -68.1 -27.9 34.9 -76.2 5.5 59 60 A S H X S+ 0 0 52 -4,-1.5 4,-1.8 -5,-0.3 3,-0.2 0.986 114.9 40.9 -71.9 -61.8 37.9 -73.8 5.2 60 61 A I H X S+ 0 0 81 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.879 119.1 46.7 -51.1 -45.5 36.2 -71.1 3.1 61 62 A Q H X S+ 0 0 0 -4,-3.0 4,-1.9 -5,-0.3 -1,-0.2 0.748 104.3 60.8 -77.7 -23.6 32.9 -71.3 5.0 62 63 A R H X S+ 0 0 74 -4,-1.0 4,-2.4 -5,-0.3 -1,-0.2 0.945 107.8 45.9 -61.9 -45.3 34.6 -71.2 8.3 63 64 A E H X S+ 0 0 126 -4,-1.8 4,-2.1 1,-0.2 -2,-0.2 0.950 107.9 57.3 -66.1 -44.7 36.0 -67.8 7.3 64 65 A K H X S+ 0 0 39 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.884 111.0 41.8 -50.3 -48.5 32.6 -66.6 6.1 65 66 A D H X S+ 0 0 4 -4,-1.9 4,-3.2 2,-0.2 5,-0.4 0.935 108.5 59.9 -66.2 -43.4 31.0 -67.2 9.4 66 67 A S H X S+ 0 0 47 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.924 113.0 40.1 -46.4 -53.1 34.0 -65.8 11.4 67 68 A G H >X S+ 0 0 30 -4,-2.1 4,-3.0 2,-0.2 3,-0.6 0.988 116.1 46.6 -55.8 -73.5 33.4 -62.5 9.5 68 69 A A H 3X S+ 0 0 4 -4,-2.0 4,-1.8 1,-0.3 -1,-0.2 0.804 117.1 44.9 -40.6 -46.1 29.6 -62.3 9.5 69 70 A Y H 3X S+ 0 0 28 -4,-3.2 4,-2.3 2,-0.2 -1,-0.3 0.869 112.0 50.5 -76.8 -34.8 29.4 -63.2 13.2 70 71 A S H X S+ 0 0 66 -4,-1.6 3,-1.3 -3,-0.3 4,-0.6 0.520 94.4 90.7-102.6 -12.1 27.8 -53.7 16.1 76 77 A E H >< S+ 0 0 91 -4,-1.6 3,-2.8 1,-0.2 -2,-0.1 0.942 82.6 51.8 -51.5 -60.5 25.4 -55.3 18.4 77 78 A R T 3< S+ 0 0 110 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.462 102.6 61.0 -65.9 -1.4 25.8 -52.9 21.5 78 79 A D T <4 S- 0 0 101 -3,-1.3 -1,-0.3 -4,-0.0 -2,-0.2 0.589 93.5-151.1 -92.6 -19.3 25.2 -49.8 19.3 79 80 A G X< - 0 0 12 -3,-2.8 3,-1.2 -4,-0.6 4,-0.2 0.913 21.3-179.6 42.7 66.0 21.8 -51.1 18.4 80 81 A F G > S+ 0 0 39 -5,-0.4 3,-1.8 1,-0.2 4,-0.5 0.824 74.5 70.9 -53.4 -33.7 21.3 -49.6 15.0 81 82 A V G > S+ 0 0 22 1,-0.3 3,-0.5 2,-0.2 -1,-0.2 0.783 86.5 64.7 -63.4 -24.2 17.9 -51.2 14.8 82 83 A D G < S+ 0 0 111 -3,-1.2 -1,-0.3 1,-0.2 -2,-0.2 0.620 114.5 29.5 -71.7 -13.8 16.5 -48.7 17.4 83 84 A R G < S+ 0 0 158 -3,-1.8 -1,-0.2 -4,-0.2 -2,-0.2 0.161 91.2 119.8-133.5 13.1 17.0 -45.7 15.2 84 85 A A S < S- 0 0 13 -3,-0.5 5,-0.1 -4,-0.5 131,-0.1 -0.424 80.0 -84.5 -72.1 153.6 16.6 -47.1 11.6 85 86 A D > - 0 0 58 129,-0.3 4,-2.1 1,-0.2 3,-0.2 -0.338 40.2-129.4 -50.5 139.2 14.0 -45.9 9.2 86 87 A P H > S+ 0 0 54 0, 0.0 4,-2.6 0, 0.0 258,-0.2 0.789 108.6 61.3 -73.3 -20.3 10.9 -48.0 10.1 87 88 A G H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 193,-0.1 0.897 107.4 48.5 -63.3 -39.8 10.3 -48.9 6.5 88 89 A W H > S+ 0 0 8 2,-0.2 4,-2.4 -3,-0.2 -1,-0.2 0.950 109.2 49.2 -57.5 -53.9 13.7 -50.5 6.9 89 90 A V H X S+ 0 0 27 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.943 113.0 49.5 -53.4 -45.9 12.8 -52.3 10.2 90 91 A S H X S+ 0 0 2 -4,-2.6 4,-2.9 1,-0.2 5,-0.3 0.918 105.7 55.6 -57.4 -49.6 9.7 -53.5 8.4 91 92 A T H X S+ 0 0 2 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.893 111.8 45.7 -48.6 -42.4 11.8 -54.8 5.4 92 93 A M H X S+ 0 0 6 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.922 110.7 50.2 -71.3 -43.3 13.8 -56.8 7.9 93 94 A Q H X S+ 0 0 11 -4,-2.4 4,-1.5 1,-0.2 -2,-0.2 0.863 113.7 46.5 -63.8 -41.1 10.9 -58.2 9.8 94 95 A L H X S+ 0 0 9 -4,-2.9 4,-2.5 -5,-0.2 5,-0.2 0.948 111.7 52.6 -59.5 -50.3 9.2 -59.3 6.6 95 96 A H H X S+ 0 0 14 -4,-2.2 4,-1.8 -5,-0.3 5,-0.4 0.939 110.5 44.6 -55.1 -57.5 12.5 -60.9 5.3 96 97 A F H X S+ 0 0 5 -4,-2.4 4,-2.2 1,-0.2 5,-0.3 0.918 115.7 46.8 -57.2 -46.3 13.2 -63.0 8.3 97 98 A G H < S+ 0 0 1 -4,-1.5 64,-0.4 -5,-0.2 4,-0.2 0.864 116.7 42.9 -67.6 -36.1 9.7 -64.3 8.7 98 99 A A H < S+ 0 0 4 -4,-2.5 -1,-0.2 -5,-0.1 -2,-0.2 0.758 127.9 25.0 -81.4 -22.1 9.2 -65.1 5.0 99 100 A I H X S+ 0 0 15 -4,-1.8 4,-3.2 -3,-0.2 3,-0.3 0.766 96.7 77.6-116.8 -40.1 12.6 -66.7 4.4 100 101 A A H X S+ 0 0 1 -4,-2.2 4,-1.9 -5,-0.4 5,-0.1 0.901 104.1 35.2 -52.2 -60.6 14.3 -68.2 7.4 101 102 A L H > S+ 0 0 1 56,-0.5 4,-2.3 -5,-0.3 -1,-0.3 0.782 117.1 55.5 -64.6 -26.4 12.4 -71.5 7.8 102 103 A E H > S+ 0 0 2 -3,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.895 105.2 52.3 -73.8 -39.0 12.1 -71.8 4.0 103 104 A E H X S+ 0 0 18 -4,-3.2 4,-0.8 2,-0.2 -2,-0.2 0.944 111.4 47.4 -55.2 -48.2 15.9 -71.6 3.7 104 105 A Y H >X S+ 0 0 2 -4,-1.9 3,-1.2 -5,-0.3 4,-0.6 0.910 109.2 52.9 -62.5 -41.0 16.1 -74.4 6.3 105 106 A A H >X S+ 0 0 6 -4,-2.3 4,-1.6 1,-0.3 3,-1.4 0.865 96.5 69.7 -58.6 -35.5 13.5 -76.3 4.4 106 107 A A H 3X S+ 0 0 6 -4,-2.2 4,-2.2 1,-0.3 -1,-0.3 0.806 88.0 63.8 -57.1 -27.2 15.7 -75.8 1.3 107 108 A S H - 0 0 0 1,-0.2 4,-2.1 -75,-0.0 3,-0.4 -0.725 69.7-155.4 -78.0 111.6 24.0 -87.7 -11.8 120 121 A P H > S+ 0 0 9 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.859 93.3 58.8 -61.4 -33.7 26.8 -88.3 -9.3 121 122 A G H > S+ 0 0 2 -75,-0.3 4,-2.3 1,-0.2 5,-0.2 0.927 106.7 47.7 -55.2 -46.3 27.9 -84.7 -9.8 122 123 A N H > S+ 0 0 3 -3,-0.4 4,-2.6 1,-0.2 5,-0.2 0.914 106.1 57.9 -60.9 -46.8 24.5 -83.4 -8.7 123 124 A R H X S+ 0 0 0 -4,-2.1 4,-0.6 2,-0.2 -1,-0.2 0.904 112.0 40.7 -56.0 -41.5 24.5 -85.7 -5.6 124 125 A N H >X S+ 0 0 5 -4,-1.9 4,-1.7 2,-0.2 3,-1.6 0.981 114.1 49.5 -72.7 -58.9 27.7 -84.2 -4.3 125 126 A M H 3X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.3 -2,-0.2 0.820 109.8 55.1 -40.7 -41.5 27.0 -80.5 -5.1 126 127 A A H 3X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -1,-0.3 0.711 101.2 57.6 -70.4 -25.1 23.6 -81.0 -3.4 127 128 A T H X S+ 0 0 3 -4,-2.6 4,-2.5 -5,-0.3 3,-1.5 0.948 115.8 42.2 -61.8 -49.9 20.6 -71.1 11.0 139 140 A I H 3X S+ 0 0 0 -4,-3.8 4,-2.3 1,-0.3 -1,-0.2 0.850 109.2 59.4 -68.4 -32.0 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0.926 109.5 47.7 -61.3 -41.3 19.0 -56.3 -0.6 208 209 A A H X S+ 0 0 11 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.860 111.4 49.6 -64.3 -42.1 22.7 -56.0 0.6 209 210 A A H X S+ 0 0 49 -4,-2.1 4,-2.6 2,-0.2 3,-0.3 0.981 113.6 46.9 -58.4 -56.0 23.2 -52.8 -1.3 210 211 A D H X S+ 0 0 20 -4,-3.0 4,-1.8 1,-0.3 -2,-0.2 0.824 109.4 53.5 -55.1 -38.0 20.0 -51.4 0.2 211 212 A A H <>S+ 0 0 0 -4,-2.2 5,-2.4 -5,-0.2 -1,-0.3 0.925 111.6 46.6 -63.1 -40.1 21.0 -52.6 3.7 212 213 A A H ><5S+ 0 0 40 -4,-1.9 3,-2.9 -3,-0.3 -2,-0.2 0.975 110.0 51.3 -64.4 -59.4 24.3 -50.7 3.2 213 214 A E H 3<5S+ 0 0 103 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.768 107.5 55.6 -44.4 -37.1 22.6 -47.5 1.9 214 215 A A T 3<5S- 0 0 35 -4,-1.8 -1,-0.3 -5,-0.2 -129,-0.3 0.497 118.5-111.2 -76.5 -9.8 20.3 -47.6 5.0 215 216 A G T < 5S+ 0 0 30 -3,-2.9 2,-0.8 -4,-0.2 -3,-0.2 0.622 78.4 129.0 85.8 12.8 23.2 -47.7 7.4 216 217 A D >< + 0 0 10 -5,-2.4 4,-2.4 -6,-0.2 -1,-0.2 -0.776 21.0 163.1-101.5 87.0 22.6 -51.3 8.5 217 218 A H H > S+ 0 0 103 -2,-0.8 4,-2.1 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4,-0.5 0.857 94.3 62.0 -63.1 -31.2 24.8 -64.4 -1.3 228 229 A T T 3< S+ 0 0 71 -4,-1.5 -1,-0.3 -3,-0.5 4,-0.2 0.642 100.6 56.0 -69.7 -12.5 28.3 -65.7 -1.8 229 230 A D T <> S+ 0 0 0 -3,-2.0 4,-0.7 -4,-0.5 3,-0.4 0.607 89.0 84.6 -85.4 -15.4 27.1 -69.2 -1.2 230 231 A E H XX S+ 0 0 3 -3,-1.6 4,-3.5 -4,-0.5 3,-1.4 0.934 81.8 47.2 -62.8 -56.6 24.4 -69.1 -3.8 231 232 A S H 3> S+ 0 0 57 -4,-0.5 4,-1.3 1,-0.3 -1,-0.2 0.771 98.4 73.4 -66.1 -21.3 26.0 -70.0 -7.2 232 233 A R H 34 S+ 0 0 24 -3,-0.4 -1,-0.3 -4,-0.2 -2,-0.2 0.865 121.5 11.4 -54.4 -41.6 27.7 -73.1 -5.6 233 234 A H H X< S+ 0 0 0 -3,-1.4 3,-1.9 -4,-0.7 -2,-0.2 0.647 117.0 73.4-111.9 -25.4 24.4 -74.9 -5.4 234 235 A A H >< S+ 0 0 2 -4,-3.5 3,-0.8 1,-0.3 -37,-0.3 0.740 88.6 68.6 -56.3 -23.0 22.3 -72.6 -7.6 235 236 A Q T >< S+ 0 0 16 -4,-1.3 3,-0.7 -5,-0.3 -1,-0.3 0.595 72.7 90.9 -71.3 -14.9 24.2 -74.0 -10.6 236 237 A Q T <> S+ 0 0 0 -3,-1.9 4,-0.8 1,-0.2 -1,-0.2 0.721 77.4 58.9 -62.5 -23.3 22.6 -77.4 -10.2 237 238 A G H <> S+ 0 0 0 -3,-0.8 4,-2.2 -49,-0.3 3,-0.3 0.883 94.1 64.0 -75.9 -38.2 19.7 -76.8 -12.5 238 239 A G H <> S+ 0 0 14 -3,-0.7 4,-2.2 1,-0.2 3,-0.2 0.914 101.3 46.8 -54.8 -59.1 21.6 -75.9 -15.7 239 240 A P H > S+ 0 0 14 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.839 112.2 54.4 -48.9 -39.0 23.4 -79.3 -16.3 240 241 A S H X S+ 0 0 0 -4,-0.8 4,-2.2 -3,-0.3 -2,-0.2 0.892 107.3 49.0 -64.0 -42.9 20.0 -81.0 -15.7 241 242 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.2 0.876 109.5 53.4 -64.7 -36.7 18.3 -78.9 -18.3 242 243 A K H X S+ 0 0 105 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.980 109.9 46.4 -59.9 -57.6 21.2 -79.7 -20.7 243 244 A I H < S+ 0 0 8 -4,-2.6 4,-0.5 1,-0.2 6,-0.2 0.890 114.2 48.9 -50.6 -44.9 20.7 -83.5 -20.2 244 245 A L H ><>S+ 0 0 0 -4,-2.2 5,-2.3 1,-0.2 3,-1.0 0.943 113.8 44.1 -65.2 -49.7 16.9 -83.2 -20.6 245 246 A V H ><5S+ 0 0 37 -4,-2.7 3,-1.2 4,-0.2 5,-0.4 0.927 112.5 53.2 -58.1 -47.7 17.1 -81.1 -23.8 246 247 A E T 3<5S+ 0 0 148 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.549 111.8 49.1 -68.0 -3.1 19.9 -83.3 -25.3 247 248 A N T < 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41.0 -99.8 0.4 611 126 B T T > > S+ 0 0 0 0, 0.0 3,-1.9 0, 0.0 4,-0.8 0.662 79.0 91.4 -63.9 -13.5 36.8 -99.3 -3.6 613 128 B A H <> + 0 0 2 -3,-1.2 4,-3.6 1,-0.3 5,-0.3 0.667 65.2 80.9 -49.0 -20.8 35.6 -97.9 -0.3 614 129 B R H <> S+ 0 0 3 -3,-2.1 4,-2.3 2,-0.2 -1,-0.3 0.890 94.1 47.1 -55.7 -36.0 34.7 -94.8 -2.3 615 130 B Y H <> S+ 0 0 3 -3,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.955 113.6 45.5 -70.5 -48.2 31.5 -96.7 -3.3 616 131 B L H X S+ 0 0 0 -4,-0.8 4,-1.7 1,-0.2 -2,-0.2 0.942 115.2 48.2 -61.6 -45.3 30.7 -97.8 0.2 617 132 B F H X S+ 0 0 5 -4,-3.6 4,-1.8 1,-0.2 3,-0.2 0.930 110.7 49.5 -63.2 -45.3 31.4 -94.4 1.6 618 133 B H H X S+ 0 0 1 -4,-2.3 4,-2.5 -5,-0.3 -1,-0.2 0.846 107.2 57.1 -61.5 -32.9 29.3 -92.6 -1.0 619 134 B A H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 -1,-0.2 0.875 106.5 48.4 -63.9 -38.4 26.4 -95.1 -0.3 620 135 B L H X S+ 0 0 0 -4,-1.7 4,-3.6 2,-0.2 5,-0.3 0.855 107.5 56.0 -68.8 -35.4 26.5 -94.0 3.4 621 136 B Q H X S+ 0 0 2 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.955 111.1 43.1 -58.1 -51.4 26.4 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-40.7 39.8 -97.4 -12.9 673 188 B R S X S+ 0 0 144 -4,-2.3 4,-1.6 1,-0.2 3,-0.3 0.589 85.2 89.4 -82.0 -16.3 39.4 -100.8 -11.3 674 189 B E H > S+ 0 0 2 -5,-0.3 4,-3.4 1,-0.2 5,-0.3 0.864 81.2 55.5 -62.2 -41.4 37.3 -99.9 -8.2 675 190 B R H > S+ 0 0 66 -3,-0.3 4,-3.6 1,-0.2 -1,-0.2 0.936 110.3 46.8 -55.0 -45.1 33.7 -100.3 -9.7 676 191 B D H > S+ 0 0 101 -3,-0.3 4,-2.1 -4,-0.3 5,-0.3 0.866 113.4 49.3 -68.4 -32.4 34.4 -103.8 -10.8 677 192 B V H X S+ 0 0 26 -4,-1.6 4,-2.7 2,-0.2 7,-0.3 0.989 113.8 44.8 -67.8 -56.8 35.9 -104.6 -7.4 678 193 B W H < S+ 0 0 0 -4,-3.4 -2,-0.2 1,-0.2 -3,-0.2 0.916 121.4 40.6 -45.6 -50.4 32.9 -103.2 -5.6 679 194 B E H < S+ 0 0 26 -4,-3.6 -1,-0.2 -5,-0.3 -2,-0.2 0.767 130.1 20.5 -78.5 -23.5 30.5 -105.0 -8.0 680 195 B N H < S+ 0 0 108 -4,-2.1 -3,-0.2 -3,-0.3 -2,-0.2 0.529 88.0 104.2-129.9 -7.0 32.2 -108.4 -8.3 681 196 B D >X - 0 0 25 -4,-2.7 3,-1.5 -5,-0.3 4,-1.1 -0.699 61.3-141.7 -86.3 124.0 34.6 -109.1 -5.5 682 197 B P H >> S+ 0 0 94 0, 0.0 4,-0.8 0, 0.0 3,-0.6 0.860 101.4 64.5 -46.9 -37.2 33.3 -111.6 -3.0 683 198 B A H 34 S+ 0 0 1 1,-0.2 4,-0.4 2,-0.1 3,-0.2 0.863 109.2 38.7 -58.5 -32.6 35.0 -109.5 -0.2 684 199 B W H <> S+ 0 0 0 -3,-1.5 4,-2.3 -7,-0.3 3,-0.3 0.711 93.9 81.2 -86.1 -20.5 32.7 -106.6 -1.0 685 200 B Q H S+ 0 0 0 -4,-0.4 4,-2.9 97,-0.4 5,-0.3 0.836 112.3 57.7 -65.0 -38.3 28.5 -105.0 2.3 688 203 B R H X S+ 0 0 4 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.883 110.7 44.1 -66.9 -35.9 27.1 -104.2 -1.1 689 204 B E H X S+ 0 0 33 -4,-2.2 4,-2.0 -5,-0.2 5,-0.3 0.905 112.4 52.5 -72.7 -44.2 24.0 -106.2 -0.3 690 205 B L H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.3 -2,-0.2 0.943 117.5 37.6 -54.0 -45.6 23.7 -104.7 3.1 691 206 B I H X S+ 0 0 0 -4,-2.9 4,-2.8 2,-0.2 -2,-0.2 0.916 113.0 52.4 -84.6 -42.1 23.9 -101.2 1.8 692 207 B E H < S+ 0 0 0 -4,-2.4 4,-0.2 -5,-0.3 -1,-0.2 0.953 116.6 42.9 -54.3 -49.1 21.8 -101.5 -1.4 693 208 B K H >< S+ 0 0 73 -4,-2.0 3,-2.1 -5,-0.2 4,-0.3 0.945 113.3 50.9 -61.4 -49.6 19.0 -103.1 0.7 694 209 B A H >< S+ 0 0 2 -4,-2.4 3,-2.1 -5,-0.3 -1,-0.2 0.878 99.8 65.6 -57.8 -38.5 19.3 -100.6 3.5 695 210 B L T 3< S+ 0 0 6 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.533 100.4 51.5 -64.2 -8.4 19.1 -97.7 1.1 696 211 B I T < S+ 0 0 39 -3,-2.1 2,-1.3 -4,-0.2 -1,-0.3 0.366 75.0 108.4-111.5 6.0 15.5 -98.7 0.2 697 212 B A < + 0 0 9 -3,-2.1 6,-0.1 -4,-0.3 9,-0.1 -0.671 46.9 179.2 -73.6 95.6 14.2 -98.9 3.8 698 213 B W + 0 0 30 -2,-1.3 -1,-0.2 4,-0.1 2,-0.1 0.779 45.3 100.5 -76.0 -28.1 12.1 -95.7 3.5 699 214 B D S > S- 0 0 20 1,-0.2 4,-3.7 -3,-0.1 5,-0.2 -0.372 75.0-134.2 -60.9 133.8 10.6 -95.6 7.0 700 215 B W H > S+ 0 0 2 -154,-2.7 4,-3.2 1,-0.2 5,-0.2 0.904 102.3 46.6 -63.8 -37.2 12.6 -93.1 8.9 701 216 B G H > S+ 0 0 0 -155,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.872 115.6 45.9 -71.8 -36.5 13.1 -95.2 12.0 702 217 B E H > S+ 0 0 25 2,-0.2 4,-3.3 1,-0.2 5,-0.3 0.941 112.1 52.0 -71.7 -43.3 14.0 -98.2 10.0 703 218 B A H X S+ 0 0 2 -4,-3.7 4,-2.8 1,-0.2 5,-0.5 0.948 110.3 49.2 -51.7 -53.4 16.3 -96.0 7.9 704 219 B F H X>S+ 0 0 2 -4,-3.2 4,-2.3 -5,-0.2 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