==== 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 3RNE . 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 . 896 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 31822.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 669 74.7 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 . 29 3.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 28 3.1 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 . 420 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 2 2 4 2 4 5 2 0 3 1 0 0 1 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 . 4 1 1 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 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 69 0, 0.0 2,-0.4 0, 0.0 589,-0.2 0.000 360.0 360.0 360.0 160.0 98.0 5.1 9.7 2 3 A M - 0 0 80 588,-0.1 585,-0.0 589,-0.0 2,-0.0 -0.886 360.0-118.8-109.3 141.3 95.9 2.1 8.8 3 4 A L - 0 0 33 -2,-0.4 2,-0.4 1,-0.1 3,-0.0 -0.289 33.0-107.3 -56.5 156.6 95.8 0.0 5.5 4 5 A K >> - 0 0 120 1,-0.1 3,-1.7 -2,-0.0 4,-0.5 -0.788 27.7-120.5 -86.4 136.2 92.7 -0.2 3.4 5 6 A R H >> S+ 0 0 76 -2,-0.4 3,-2.0 1,-0.3 4,-2.0 0.870 109.2 63.3 -38.7 -53.8 91.0 -3.6 3.7 6 7 A E H 34 S+ 0 0 123 1,-0.3 4,-0.4 2,-0.2 -1,-0.3 0.808 97.5 59.9 -44.6 -38.0 91.3 -4.2 -0.1 7 8 A D H <4 S+ 0 0 73 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.687 121.7 16.3 -68.7 -23.6 95.2 -4.1 0.2 8 9 A W H XX S+ 0 0 13 -3,-2.0 3,-1.0 -4,-0.5 4,-0.8 0.380 92.9 102.1-129.3 -3.7 95.6 -7.0 2.6 9 10 A Y G >< S+ 0 0 9 -4,-2.0 3,-1.9 1,-0.2 4,-0.5 0.929 77.8 58.1 -54.1 -51.3 92.4 -8.9 2.5 10 11 A D G >4 S+ 0 0 93 -4,-0.4 3,-1.0 1,-0.3 -1,-0.2 0.750 95.1 64.4 -49.5 -35.5 93.7 -11.7 0.2 11 12 A L G X4 S+ 0 0 8 -3,-1.0 3,-1.4 1,-0.2 -1,-0.3 0.823 91.8 65.1 -59.5 -30.5 96.4 -12.6 2.7 12 13 A T G << S+ 0 0 5 -3,-1.9 -1,-0.2 -4,-0.8 -2,-0.2 0.785 111.2 35.7 -62.2 -25.6 93.7 -13.7 5.3 13 14 A R G < S+ 0 0 35 -3,-1.0 2,-0.7 -4,-0.5 -1,-0.3 -0.105 85.1 102.8-122.3 31.6 92.6 -16.5 3.0 14 15 A T < + 0 0 58 -3,-1.4 -1,-0.1 1,-0.2 -3,-0.0 -0.696 48.8 117.6-109.6 73.8 95.9 -17.5 1.5 15 16 A T + 0 0 0 -2,-0.7 -1,-0.2 603,-0.1 2,-0.1 0.465 30.8 111.4-126.8 -5.3 96.0 -20.5 3.8 16 17 A N + 0 0 5 -3,-0.2 2,-0.3 24,-0.0 102,-0.0 -0.448 38.6 170.0 -72.8 146.3 96.1 -23.6 1.6 17 18 A W - 0 0 8 -2,-0.1 -2,-0.0 598,-0.0 658,-0.0 -0.926 40.8 -99.6-149.1 168.7 99.2 -25.7 1.4 18 19 A T - 0 0 76 -2,-0.3 5,-0.0 22,-0.0 -2,-0.0 -0.859 42.0-135.1 -99.2 105.2 100.4 -29.1 0.1 19 20 A P + 0 0 19 0, 0.0 5,-0.2 0, 0.0 670,-0.1 -0.158 30.4 168.5 -61.4 154.5 100.4 -31.7 3.0 20 21 A K S S+ 0 0 139 3,-0.1 3,-0.1 668,-0.1 669,-0.1 0.603 70.3 52.6-137.4 -41.6 103.3 -34.0 3.4 21 22 A Y S S+ 0 0 54 667,-0.1 2,-0.3 2,-0.1 668,-0.0 0.614 125.8 19.3 -86.7 -13.3 103.2 -35.8 6.7 22 23 A V S S- 0 0 8 0, 0.0 2,-0.1 0, 0.0 671,-0.1 -0.892 95.7-102.2-143.2 163.9 99.6 -36.9 6.0 23 24 A T > - 0 0 79 -2,-0.3 4,-2.3 1,-0.1 3,-0.4 -0.469 27.7-109.8 -92.3 163.0 97.9 -37.1 2.5 24 25 A E H > S+ 0 0 67 1,-0.2 4,-2.8 -5,-0.2 -1,-0.1 0.905 118.9 50.5 -52.6 -44.2 95.4 -34.6 1.1 25 26 A N H 4 S+ 0 0 116 1,-0.2 -1,-0.2 2,-0.2 5,-0.1 0.767 110.6 50.2 -70.4 -26.3 92.5 -37.2 1.4 26 27 A E H 4 S+ 0 0 94 -3,-0.4 -1,-0.2 1,-0.1 -2,-0.2 0.868 115.2 41.8 -77.2 -37.1 93.4 -37.9 5.0 27 28 A L H < S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.3 -3,-0.2 0.832 129.4 29.9 -77.7 -33.9 93.4 -34.2 5.8 28 29 A F S < S- 0 0 5 -4,-2.8 -1,-0.3 -5,-0.2 7,-0.2 -0.695 83.4-160.9-124.0 73.1 90.3 -33.5 3.8 29 30 A P >> - 0 0 19 0, 0.0 4,-2.5 0, 0.0 3,-2.4 -0.418 20.5-130.5 -63.9 129.2 88.2 -36.8 3.9 30 31 A E H 3> S+ 0 0 81 1,-0.3 4,-2.7 2,-0.2 6,-0.1 0.792 104.9 61.4 -46.0 -44.8 85.7 -36.7 1.0 31 32 A E H 34 S+ 0 0 99 1,-0.2 -1,-0.3 2,-0.2 508,-0.1 0.730 118.1 31.5 -61.7 -21.9 82.7 -37.6 3.2 32 33 A M H <4 S+ 0 0 0 -3,-2.4 152,-3.2 151,-0.2 -2,-0.2 0.780 130.6 32.3-101.2 -33.1 83.4 -34.3 5.1 33 34 A S H < S- 0 0 1 -4,-2.5 152,-1.1 150,-0.3 85,-0.2 0.815 75.8-158.8 -88.8 -36.0 84.9 -32.0 2.4 34 35 A G < + 0 0 0 -4,-2.7 -4,-0.1 -5,-0.3 -3,-0.1 0.879 26.8 162.1 50.1 43.4 83.0 -33.2 -0.6 35 36 A A > - 0 0 2 -7,-0.2 3,-1.7 1,-0.1 -1,-0.1 0.719 34.5-150.2 -65.1 -19.1 85.7 -31.7 -2.9 36 37 A R T 3 - 0 0 52 1,-0.3 3,-0.1 -6,-0.1 -1,-0.1 0.764 59.0 -54.6 61.9 34.3 84.2 -34.0 -5.6 37 38 A G T 3 S+ 0 0 84 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.309 104.7 128.4 84.3 -9.7 87.3 -34.6 -7.7 38 39 A I < - 0 0 11 -3,-1.7 -1,-0.3 1,-0.1 206,-0.0 -0.667 61.0-111.8 -84.1 134.4 87.9 -30.9 -8.2 39 40 A S > - 0 0 63 -2,-0.3 4,-2.6 -3,-0.1 5,-0.2 -0.102 14.3-114.3 -73.7 159.0 91.4 -29.9 -7.3 40 41 A M H > S+ 0 0 17 1,-0.2 4,-1.4 2,-0.2 3,-0.1 0.962 119.0 53.0 -48.6 -51.3 92.7 -27.7 -4.4 41 42 A E H 4 S+ 0 0 156 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.864 107.9 48.5 -61.9 -33.4 93.8 -25.1 -7.0 42 43 A A H >4 S+ 0 0 21 1,-0.2 3,-1.6 2,-0.2 -1,-0.2 0.887 105.3 58.3 -74.4 -37.1 90.3 -24.9 -8.5 43 44 A W H >< S+ 0 0 3 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.832 93.9 71.3 -57.3 -28.0 88.7 -24.6 -5.1 44 45 A E T 3< S+ 0 0 78 -4,-1.4 -1,-0.2 1,-0.2 -2,-0.2 0.580 78.9 72.7 -64.4 -12.3 90.9 -21.5 -4.7 45 46 A K T < + 0 0 178 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.1 0.659 69.4 121.8 -74.0 -13.1 88.8 -19.5 -7.3 46 47 A Y < + 0 0 8 -3,-1.5 2,-0.4 -4,-0.2 75,-0.3 -0.329 40.4 179.2 -53.9 117.3 86.1 -19.3 -4.6 47 48 A D - 0 0 85 -2,-0.1 -1,-0.1 74,-0.1 -2,-0.0 -0.851 19.5-147.8-133.0 100.0 85.5 -15.6 -4.0 48 49 A E - 0 0 1 -2,-0.4 188,-0.1 1,-0.1 187,-0.0 -0.385 8.8-146.3 -65.1 130.6 82.9 -14.5 -1.5 49 50 A P S S+ 0 0 74 0, 0.0 2,-0.7 0, 0.0 -1,-0.1 0.855 84.0 60.5 -69.3 -33.8 81.2 -11.3 -2.6 50 51 A Y S S- 0 0 142 181,-0.2 2,-0.3 182,-0.1 185,-0.1 -0.853 76.1-163.7-100.5 112.5 80.7 -9.9 1.0 51 52 A K + 0 0 61 -2,-0.7 2,-0.3 2,-0.0 181,-0.0 -0.656 15.7 163.3 -99.2 145.4 84.0 -9.4 2.7 52 53 A I - 0 0 18 -2,-0.3 2,-0.3 180,-0.1 76,-0.1 -0.978 18.9-150.5-154.4 150.7 84.7 -8.9 6.4 53 54 A T > - 0 0 6 -2,-0.3 4,-2.2 1,-0.1 3,-0.4 -0.814 35.6 -98.5-120.6 163.4 87.7 -9.1 8.8 54 55 A Y H > S+ 0 0 3 -2,-0.3 4,-2.5 1,-0.2 5,-0.3 0.843 117.5 48.0 -48.7 -48.3 88.0 -10.0 12.5 55 56 A P H > S+ 0 0 19 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.882 113.0 48.5 -68.6 -38.8 88.2 -6.4 13.9 56 57 A E H > S+ 0 0 66 -3,-0.4 4,-2.4 2,-0.2 5,-0.3 0.898 112.9 50.4 -59.0 -42.6 85.3 -5.2 11.9 57 58 A Y H X S+ 0 0 3 -4,-2.2 4,-2.6 1,-0.2 5,-0.3 0.966 110.7 44.9 -64.5 -54.0 83.2 -8.2 13.0 58 59 A V H X S+ 0 0 0 -4,-2.5 4,-0.6 1,-0.2 -1,-0.2 0.804 116.9 49.1 -64.9 -22.7 83.8 -7.9 16.7 59 60 A S H >X S+ 0 0 53 -4,-1.2 4,-1.6 -5,-0.3 3,-0.5 0.981 114.6 39.1 -81.4 -59.3 83.1 -4.2 16.5 60 61 A I H 3X S+ 0 0 76 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.866 116.3 52.0 -53.7 -45.7 79.9 -4.1 14.5 61 62 A Q H 3X S+ 0 0 0 -4,-2.6 4,-1.5 -5,-0.3 -1,-0.2 0.726 104.2 56.5 -74.5 -20.1 78.5 -7.2 16.3 62 63 A R H < S+ 0 0 65 -4,-1.3 3,-1.1 -3,-0.2 4,-0.5 0.439 92.0 96.6-102.4 -6.7 60.6 -2.7 27.5 76 77 A E G >< S+ 0 0 90 -4,-0.9 3,-1.4 1,-0.2 -1,-0.1 0.913 82.3 46.4 -55.9 -50.6 60.9 -5.6 30.0 77 78 A R G 3 S+ 0 0 239 -4,-0.5 -1,-0.2 1,-0.3 -2,-0.1 0.530 98.7 69.6 -80.0 -3.3 58.8 -4.1 32.8 78 79 A D G < S- 0 0 99 -3,-1.1 -1,-0.3 -4,-0.0 -2,-0.2 0.639 90.6-147.7 -83.9 -18.3 55.9 -3.0 30.6 79 80 A G X + 0 0 10 -3,-1.4 3,-0.9 -4,-0.5 4,-0.3 0.847 28.4 172.3 51.8 50.7 55.0 -6.7 30.0 80 81 A F G >> S+ 0 0 41 -5,-0.5 3,-1.6 1,-0.2 4,-0.6 0.817 73.3 67.7 -53.5 -30.5 53.7 -6.4 26.4 81 82 A V G >4 S+ 0 0 22 1,-0.3 3,-1.0 2,-0.2 -1,-0.2 0.904 90.6 59.6 -62.8 -40.9 53.5 -10.2 26.4 82 83 A D G <4 S+ 0 0 114 -3,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.511 116.9 32.7 -61.6 -10.0 50.7 -10.4 29.0 83 84 A R G <4 S+ 0 0 151 -3,-1.6 -1,-0.2 -4,-0.3 -2,-0.2 0.278 90.1 120.2-132.4 10.2 48.4 -8.3 26.7 84 85 A A S << S- 0 0 13 -3,-1.0 5,-0.1 -4,-0.6 131,-0.1 -0.444 78.3 -87.7 -69.4 148.2 49.5 -9.4 23.2 85 86 A D >> - 0 0 58 129,-0.2 4,-2.1 1,-0.1 3,-0.5 -0.288 37.8-130.2 -48.9 134.8 47.0 -11.0 20.8 86 87 A P H 3> S+ 0 0 49 0, 0.0 4,-1.9 0, 0.0 258,-0.2 0.805 107.5 61.3 -73.2 -24.5 47.2 -14.7 21.5 87 88 A G H 3> S+ 0 0 0 2,-0.2 4,-1.9 1,-0.2 259,-0.1 0.896 108.9 46.6 -58.7 -38.7 47.7 -15.6 17.9 88 89 A W H <> S+ 0 0 8 -3,-0.5 4,-2.5 2,-0.2 5,-0.2 0.951 108.9 50.7 -64.6 -55.0 50.9 -13.5 18.2 89 90 A V H X S+ 0 0 24 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.864 111.7 51.3 -50.1 -38.6 52.1 -15.1 21.5 90 91 A S H X S+ 0 0 4 -4,-1.9 4,-2.6 2,-0.2 -1,-0.2 0.890 104.3 55.4 -69.4 -43.0 51.5 -18.4 19.8 91 92 A T H X S+ 0 0 5 -4,-1.9 4,-2.5 1,-0.2 -2,-0.2 0.915 111.0 47.1 -52.8 -42.8 53.6 -17.3 16.8 92 93 A M H X S+ 0 0 6 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.917 110.6 49.3 -66.5 -41.2 56.4 -16.5 19.2 93 94 A Q H X S+ 0 0 13 -4,-2.1 4,-1.9 1,-0.2 5,-0.2 0.916 113.4 47.3 -69.3 -41.6 56.2 -19.8 21.1 94 95 A L H X S+ 0 0 10 -4,-2.6 4,-2.6 2,-0.2 5,-0.3 0.973 112.2 51.9 -53.4 -54.9 56.2 -21.8 17.9 95 96 A H H X S+ 0 0 12 -4,-2.5 4,-1.7 1,-0.2 5,-0.3 0.889 111.8 43.1 -54.8 -51.2 59.2 -19.8 16.5 96 97 A F H X S+ 0 0 7 -4,-2.5 4,-2.4 2,-0.2 5,-0.4 0.907 114.6 49.3 -61.7 -42.9 61.5 -20.2 19.5 97 98 A G H < S+ 0 0 1 -4,-1.9 64,-0.4 1,-0.3 4,-0.3 0.945 117.4 39.2 -70.0 -48.1 60.7 -23.9 20.0 98 99 A A H < S+ 0 0 4 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.760 129.1 29.3 -66.0 -29.4 61.3 -24.8 16.4 99 100 A I H X S+ 0 0 19 -4,-1.7 4,-3.1 -5,-0.3 5,-0.2 0.827 93.7 74.9-110.1 -38.7 64.3 -22.5 15.9 100 101 A A H X S+ 0 0 1 -4,-2.4 4,-1.8 -5,-0.3 40,-0.1 0.906 106.6 36.3 -53.9 -56.2 66.5 -21.7 18.9 101 102 A L H > S+ 0 0 3 56,-0.4 4,-2.4 -5,-0.4 -1,-0.3 0.788 114.8 56.0 -71.4 -21.5 68.4 -25.0 19.1 102 103 A E H > S+ 0 0 3 2,-0.2 4,-2.3 -3,-0.2 -2,-0.2 0.907 105.3 53.8 -75.0 -32.5 68.5 -25.5 15.3 103 104 A E H X S+ 0 0 19 -4,-3.1 4,-0.7 2,-0.2 3,-0.3 0.973 110.8 46.4 -56.9 -50.7 70.2 -22.0 15.1 104 105 A Y H >< S+ 0 0 2 -4,-1.8 3,-1.4 1,-0.3 4,-0.5 0.896 109.8 52.2 -62.5 -42.7 72.8 -23.3 17.6 105 106 A A H >X S+ 0 0 6 -4,-2.4 3,-2.2 1,-0.3 4,-1.5 0.875 97.3 69.5 -59.3 -34.2 73.2 -26.5 15.7 106 107 A A H 3X S+ 0 0 5 -4,-2.3 4,-2.1 1,-0.3 -1,-0.3 0.793 87.8 64.5 -57.9 -22.5 73.8 -24.4 12.6 107 108 A S H S+ 0 0 5 -3,-2.2 4,-2.4 -4,-0.5 -1,-0.2 0.856 106.9 52.6 -79.8 -35.7 78.2 -26.9 13.8 109 110 A A H X S+ 0 0 0 -4,-1.5 4,-1.0 2,-0.2 -2,-0.2 0.881 112.9 46.4 -63.1 -34.5 77.1 -27.0 10.2 110 111 A E H >X S+ 0 0 0 -4,-2.1 4,-2.6 1,-0.2 3,-0.8 0.952 107.1 55.2 -73.4 -50.9 79.3 -23.9 9.8 111 112 A A H 3X S+ 0 0 0 -4,-3.0 4,-2.0 1,-0.2 5,-0.4 0.896 99.7 64.1 -44.3 -41.5 82.1 -25.5 11.7 112 113 A R H 3X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.945 109.0 38.4 -52.1 -44.1 81.8 -28.3 9.1 113 114 A M H > - 0 0 1 1,-0.2 4,-2.0 -76,-0.0 3,-0.5 -0.766 67.9-155.5 -84.5 111.7 88.2 -23.1 -0.5 120 121 A P H 3> S+ 0 0 7 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.836 95.1 57.1 -61.8 -35.1 90.1 -20.9 2.0 121 122 A G H 3> S+ 0 0 1 -75,-0.3 4,-2.3 1,-0.2 5,-0.2 0.891 106.4 49.3 -58.7 -42.7 87.6 -18.2 1.5 122 123 A N H <> S+ 0 0 2 -3,-0.5 4,-2.8 2,-0.2 5,-0.2 0.911 106.4 56.2 -63.4 -41.8 84.9 -20.6 2.6 123 124 A R H X S+ 0 0 1 -4,-2.0 4,-0.9 1,-0.2 -2,-0.2 0.928 112.4 41.1 -63.1 -37.8 86.8 -21.6 5.7 124 125 A N H >X S+ 0 0 5 -4,-1.9 4,-1.6 2,-0.2 3,-0.9 0.956 115.3 48.6 -76.3 -49.9 87.1 -18.1 7.0 125 126 A M H 3X S+ 0 0 1 -4,-2.3 4,-2.7 1,-0.3 -1,-0.2 0.895 110.0 53.4 -53.3 -46.3 83.6 -17.0 6.1 126 127 A A H 3X S+ 0 0 0 -4,-2.8 4,-2.6 2,-0.2 -1,-0.3 0.749 102.1 60.0 -56.4 -28.3 82.3 -20.2 7.8 127 128 A T H X S+ 0 0 3 -4,-2.6 4,-1.9 -5,-0.3 3,-1.3 0.911 114.8 44.9 -66.6 -42.6 72.1 -17.8 22.4 139 140 A I H 3X S+ 0 0 0 -4,-2.5 4,-1.9 1,-0.3 -1,-0.2 0.804 106.6 60.2 -74.9 -27.1 69.9 -14.7 22.0 140 141 A Q H 3< S+ 0 0 0 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.2 0.441 111.4 42.9 -80.7 5.4 66.9 -16.7 21.0 141 142 A L H <> S+ 0 0 1 -3,-1.3 4,-1.4 -4,-0.1 -2,-0.2 0.609 109.7 53.5-110.3 -33.9 67.3 -18.4 24.3 142 143 A Y H < S+ 0 0 64 -4,-1.9 4,-0.4 1,-0.2 -2,-0.2 0.863 108.8 52.8 -73.8 -30.7 67.9 -15.3 26.4 143 144 A F T >< S+ 0 0 12 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E H > S+ 0 0 89 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.832 121.9 52.0 -70.3 -36.6 55.7 -36.4 -5.7 431 432 A A H > S+ 0 0 2 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.834 104.9 57.5 -68.5 -32.7 58.9 -34.4 -4.9 432 433 A D H > S+ 0 0 0 2,-0.2 4,-1.0 1,-0.2 -2,-0.2 0.946 109.5 43.9 -63.9 -45.6 58.9 -35.9 -1.3 433 434 A R H >X S+ 0 0 49 -4,-1.4 4,-2.5 1,-0.2 3,-1.0 0.927 110.1 55.2 -65.0 -45.3 59.1 -39.4 -2.7 434 435 A W H 3X S+ 0 0 53 -4,-2.1 4,-2.4 1,-0.3 -1,-0.2 0.857 100.4 60.0 -62.6 -33.4 61.7 -38.5 -5.3 435 436 A C H 3< S+ 0 0 0 -4,-2.1 4,-0.3 2,-0.2 -1,-0.3 0.848 109.8 44.5 -56.5 -36.1 64.0 -37.2 -2.6 436 437 A F H X< S+ 0 0 2 -3,-1.0 3,-1.3 -4,-1.0 -2,-0.2 0.933 110.4 53.0 -77.0 -47.1 63.9 -40.7 -1.1 437 438 A Q H 3< S+ 0 0 107 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.818 105.1 53.6 -62.2 -31.2 64.4 -42.5 -4.5 438 439 A I T 3< S+ 0 0 49 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.698 131.2 13.2 -73.1 -14.2 67.5 -40.6 -5.4 439 440 A D X + 0 0 53 -3,-1.3 3,-2.7 -4,-0.3 4,-0.4 -0.100 69.9 159.0-156.0 44.4 69.2 -41.5 -2.1 440 441 A P G >> S+ 0 0 22 0, 0.0 4,-2.6 0, 0.0 3,-1.6 0.727 70.6 65.7 -52.0 -29.2 67.3 -44.2 -0.3 441 442 A E G 34 S+ 0 0 103 1,-0.3 95,-0.3 2,-0.2 4,-0.2 0.741 97.9 56.9 -67.8 -21.0 70.2 -45.3 1.9 442 443 A R G <4 S+ 0 0 16 -3,-2.7 92,-1.7 -6,-0.2 -1,-0.3 0.534 122.9 21.9 -86.5 -8.4 70.1 -41.9 3.6 443 444 A Y T X4 S+ 0 0 11 -3,-1.6 3,-1.9 -4,-0.4 -2,-0.2 0.591 91.2 104.6-128.1 -16.4 66.5 -42.4 4.7 444 445 A K T 3< S+ 0 0 35 -4,-2.6 -3,-0.1 1,-0.3 -2,-0.1 0.652 86.5 32.1 -44.7 -52.3 65.6 -46.1 4.7 445 446 A N T 3 S+ 0 0 46 -4,-0.2 -1,-0.3 2,-0.1 2,-0.3 0.168 88.4 116.2-103.1 15.3 65.5 -47.2 8.2 446 447 A H < - 0 0 10 -3,-1.9 2,-0.5 -49,-0.1 88,-0.1 -0.609 53.6-150.8 -76.2 146.4 64.3 -44.0 9.6 447 448 A T - 0 0 13 -2,-0.3 2,-0.1 86,-0.1 -2,-0.1 -0.981 1.9-143.5-124.0 129.5 60.9 -44.3 11.2 448 449 A N > - 0 0 4 -2,-0.5 4,-2.3 -53,-0.1 5,-0.2 -0.292 40.4 -93.1 -78.3 174.5 58.2 -41.6 11.4 449 450 A L H > S+ 0 0 16 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.808 127.2 51.6 -59.5 -33.8 56.0 -41.3 14.5 450 451 A V H > S+ 0 0 2 2,-0.2 4,-3.1 1,-0.2 -1,-0.2 0.933 107.9 50.3 -69.6 -51.4 53.3 -43.4 12.9 451 452 A D H > S+ 0 0 22 1,-0.2 4,-1.9 2,-0.2 6,-0.2 0.900 111.7 50.6 -49.7 -44.6 55.8 -46.2 12.0 452 453 A R H <>S+ 0 0 15 -4,-2.3 5,-2.3 2,-0.2 6,-0.6 0.883 110.4 48.3 -65.5 -40.5 56.9 -46.1 15.7 453 454 A F H ><5S+ 0 0 37 -4,-1.9 3,-1.4 1,-0.2 5,-0.3 0.942 113.1 48.3 -60.0 -50.8 53.3 -46.3 16.9 454 455 A L H 3<5S+ 0 0 66 -4,-3.1 -2,-0.2 1,-0.3 -1,-0.2 0.757 107.9 55.3 -61.5 -30.3 52.7 -49.3 14.6 455 456 A K T 3<5S- 0 0 136 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.344 117.3-105.5 -86.4 0.1 55.9 -51.1 15.7 456 457 A G T < 5S+ 0 0 32 -3,-1.4 -3,-0.2 -5,-0.1 -2,-0.1 0.568 85.0 123.5 87.3 8.6 55.1 -51.1 19.3 457 458 A E < + 0 0 90 -5,-2.3 2,-0.5 -6,-0.2 -4,-0.2 0.611 60.6 68.2 -81.3 -11.1 57.6 -48.4 20.3 458 459 A I S S- 0 0 1 -6,-0.6 8,-0.1 -5,-0.3 -2,-0.1 -0.966 83.5-142.6-113.5 122.1 55.0 -46.1 21.9 459 460 A Q S S+ 0 0 133 -2,-0.5 2,-0.2 6,-0.3 -6,-0.0 -0.997 84.8 35.7-144.7 126.6 53.5 -47.6 25.1 460 461 A P S S- 0 0 79 0, 0.0 2,-1.4 0, 0.0 -4,-0.0 0.582 95.2-136.1 -56.0 157.9 50.8 -47.6 26.2 461 462 A A S S+ 0 0 53 -2,-0.2 2,-0.3 4,-0.1 -2,-0.1 -0.480 70.2 87.9 -95.7 62.4 49.8 -47.8 22.5 462 463 A D S > S- 0 0 78 -2,-1.4 4,-2.3 1,-0.0 3,-0.2 -0.886 95.3 -84.6-145.6 177.1 47.1 -45.2 22.7 463 464 A L H > S+ 0 0 60 -2,-0.3 4,-2.3 1,-0.2 5,-0.1 0.880 126.5 49.7 -58.2 -43.6 46.7 -41.5 22.4 464 465 A A H > S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.849 112.0 51.8 -62.5 -34.7 47.6 -40.7 26.0 465 466 A G H > S+ 0 0 4 -3,-0.2 4,-1.7 2,-0.2 -6,-0.3 0.880 108.0 48.9 -66.2 -45.5 50.6 -42.9 25.5 466 467 A A H X S+ 0 0 6 -4,-2.3 4,-1.5 2,-0.2 -2,-0.2 0.836 108.1 56.3 -64.3 -36.0 51.7 -41.0 22.4 467 468 A L H <>S+ 0 0 40 -4,-2.3 5,-2.6 -5,-0.2 3,-0.3 0.945 109.7 44.9 -60.2 -46.0 51.2 -37.7 24.4 468 469 A M H ><5S+ 0 0 123 -4,-1.8 3,-1.3 1,-0.2 -2,-0.2 0.835 109.8 54.8 -67.0 -32.3 53.7 -39.0 27.0 469 470 A Y H 3<5S+ 0 0 62 -4,-1.7 -305,-0.5 1,-0.3 -1,-0.2 0.820 108.5 48.8 -70.1 -31.6 56.1 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631 146 B A < - 0 0 1 -4,-2.4 6,-0.1 -5,-0.3 -84,-0.1 -0.259 67.6-125.1 -53.2 142.5 82.7 -32.4 21.5 632 147 B P S S+ 0 0 15 0, 0.0 2,-0.3 0, 0.0 -74,-0.1 0.549 84.6 39.5 -76.1 2.1 80.0 -34.2 23.6 633 148 B A S >> S- 0 0 0 -76,-0.1 4,-2.4 1,-0.1 3,-0.6 -0.998 74.0-124.4-152.0 146.5 78.5 -31.1 25.2 634 149 B S H 3> S+ 0 0 0 -2,-0.3 4,-2.1 1,-0.2 5,-0.1 0.817 110.6 55.3 -59.6 -33.7 77.5 -27.6 24.2 635 150 B T H 3> S+ 0 0 0 2,-0.2 4,-1.4 1,-0.2 -1,-0.2 0.885 110.4 46.1 -67.6 -36.8 79.5 -25.9 26.9 636 151 B I H <> S+ 0 0 0 -3,-0.6 4,-1.6 1,-0.2 -2,-0.2 0.957 112.5 52.3 -64.4 -44.3 82.7 -27.7 25.7 637 152 B T H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 -2,-0.2 0.846 105.0 55.5 -56.9 -40.2 81.8 -26.7 22.1 638 153 B N H X S+ 0 0 2 -4,-2.1 4,-2.3 2,-0.2 5,-0.2 0.907 102.9 52.9 -68.4 -42.7 81.4 -23.1 23.0 639 154 B C H X S+ 0 0 5 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.905 112.2 47.2 -55.0 -42.2 84.9 -22.8 24.5 640 155 B A H X S+ 0 0 0 -4,-1.6 4,-1.9 1,-0.2 -2,-0.2 0.877 107.3 59.1 -67.7 -34.3 86.1 -24.2 21.2 641 156 B T H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 3,-0.2 0.953 110.9 38.8 -56.3 -53.2 83.9 -21.8 19.3 642 157 B Y H X S+ 0 0 2 -4,-2.3 4,-1.9 1,-0.3 -2,-0.2 0.879 113.3 54.4 -75.0 -38.7 85.6 -18.7 20.9 643 158 B E H X S+ 0 0 2 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.3 0.825 103.7 57.4 -51.7 -37.8 89.0 -20.2 20.7 644 159 B T H X S+ 0 0 0 -4,-1.9 4,-1.6 -3,-0.2 -2,-0.2 0.939 106.6 49.2 -67.7 -37.3 88.4 -20.7 16.9 645 160 B A H X S+ 0 0 4 -4,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.859 108.3 52.9 -65.3 -41.5 87.7 -17.0 16.5 646 161 B D H X S+ 0 0 1 -4,-1.9 4,-2.6 2,-0.2 3,-0.4 0.967 105.9 53.5 -58.9 -51.9 90.9 -16.1 18.5 647 162 B H H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.3 -2,-0.2 0.900 110.6 47.1 -50.9 -38.2 92.9 -18.3 16.2 648 163 B L H X S+ 0 0 4 -4,-1.6 4,-2.6 2,-0.2 -1,-0.3 0.822 107.2 58.0 -71.8 -30.5 91.4 -16.3 13.3 649 164 B R H X S+ 0 0 0 -4,-1.9 4,-2.9 -3,-0.4 -2,-0.2 0.970 108.6 44.7 -56.6 -54.3 92.2 -13.1 15.2 650 165 B W H X S+ 0 0 0 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.963 112.0 51.0 -56.8 -55.7 95.9 -14.1 15.2 651 166 B L H X S+ 0 0 0 -4,-2.3 4,-2.9 -5,-0.2 -1,-0.2 0.929 111.8 51.0 -44.5 -47.4 95.9 -15.2 11.5 652 167 B T H X S+ 0 0 5 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.929 107.9 49.2 -61.0 -48.2 94.3 -11.7 10.8 653 168 B H H X S+ 0 0 2 -4,-2.9 4,-2.8 2,-0.2 5,-0.3 0.917 114.0 48.7 -51.8 -45.3 97.0 -9.8 12.7 654 169 B T H X S+ 0 0 0 -4,-2.6 4,-1.5 1,-0.2 -2,-0.2 0.932 109.2 49.2 -69.0 -44.8 99.6 -11.7 10.8 655 170 B A H X S+ 0 0 0 -4,-2.9 4,-1.5 -5,-0.2 -1,-0.2 0.905 113.5 49.1 -58.8 -41.3 98.1 -11.1 7.4 656 171 B Y H >X S+ 0 0 5 -4,-2.6 4,-1.5 1,-0.2 3,-0.6 0.978 112.7 45.0 -64.1 -57.5 97.8 -7.4 8.2 657 172 B R H 3X S+ 0 0 5 -4,-2.8 4,-2.2 1,-0.2 -1,-0.2 0.751 107.3 62.5 -55.6 -25.5 101.3 -6.9 9.4 658 173 B T H 3X S+ 0 0 0 -4,-1.5 4,-2.5 -5,-0.3 -1,-0.2 0.938 103.7 46.1 -71.3 -40.0 102.5 -9.0 6.5 659 174 B R H < + 0 0 36 -4,-2.7 3,-1.9 -5,-0.2 5,-0.4 -0.561 67.9 170.1-135.7 68.0 110.4 -3.8 2.2 666 181 B P T 3 S+ 0 0 93 0, 0.0 3,-0.4 0, 0.0 -1,-0.1 0.624 73.5 58.7 -53.8 -27.5 109.1 -4.8 -1.3 667 182 B D T 3 S+ 0 0 106 1,-0.2 -5,-0.1 2,-0.1 -2,-0.0 0.378 88.4 74.0 -91.7 3.1 112.2 -6.8 -2.2 668 183 B V S < S- 0 0 17 -3,-1.9 -1,-0.2 -7,-0.1 -6,-0.1 0.782 99.2-122.9 -84.4 -28.3 111.9 -9.3 0.6 669 184 B G >> + 0 0 5 -3,-0.4 3,-2.7 -4,-0.4 4,-2.2 0.499 42.1 174.7 93.3 7.6 108.9 -11.3 -0.7 670 185 B F T 34 S+ 0 0 6 -5,-0.4 -1,-0.2 1,-0.3 -63,-0.0 -0.187 72.3 15.4 -40.1 134.9 106.7 -10.8 2.2 671 186 B G T 34 S+ 0 0 14 1,-0.1 -1,-0.3 -64,-0.1 4,-0.1 0.052 125.7 59.4 82.6 -27.5 103.3 -12.3 1.4 672 187 B K T <4 S+ 0 0 171 -3,-2.7 4,-0.3 2,-0.1 -2,-0.2 0.708 104.3 45.2 -98.3 -30.0 104.6 -14.2 -1.6 673 188 B R S X S+ 0 0 141 -4,-2.2 4,-1.6 1,-0.2 3,-0.2 0.608 82.6 91.6 -93.8 -13.5 107.2 -16.4 0.0 674 189 B E H > S+ 0 0 1 -5,-0.3 4,-2.8 1,-0.2 5,-0.3 0.891 82.9 55.0 -61.9 -40.9 105.4 -17.7 3.1 675 190 B R H > S+ 0 0 66 1,-0.2 4,-3.4 2,-0.2 -1,-0.2 0.943 108.9 47.5 -53.6 -51.4 104.0 -21.0 1.6 676 191 B D H > S+ 0 0 101 -4,-0.3 4,-2.1 2,-0.2 5,-0.3 0.861 113.4 49.5 -59.4 -33.5 107.5 -22.2 0.4 677 192 B V H X S+ 0 0 28 -4,-1.6 4,-3.3 2,-0.2 3,-0.4 0.992 113.6 44.0 -70.2 -57.0 109.0 -21.4 3.8 678 193 B W H < S+ 0 0 0 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.895 120.2 44.2 -47.8 -44.3 106.2 -23.2 5.7 679 194 B E H < S+ 0 0 24 -4,-3.4 -1,-0.2 -5,-0.3 -2,-0.2 0.814 132.0 13.8 -74.6 -28.6 106.5 -26.1 3.2 680 195 B N H < S+ 0 0 106 -4,-2.1 -3,-0.2 -3,-0.4 -2,-0.2 0.470 88.1 109.0-131.3 -9.6 110.4 -26.4 3.0 681 196 B D >X - 0 0 24 -4,-3.3 3,-2.0 -5,-0.3 4,-1.0 -0.637 60.7-141.8 -80.8 123.3 112.2 -24.5 5.8 682 197 B P H >> S+ 0 0 100 0, 0.0 3,-0.8 0, 0.0 4,-0.7 0.855 100.2 64.8 -46.2 -37.8 113.7 -27.0 8.2 683 198 B A H 34 S+ 0 0 2 1,-0.2 4,-0.3 2,-0.1 107,-0.1 0.775 110.1 37.6 -58.6 -26.8 112.7 -24.5 11.1 684 199 B W H <> S+ 0 0 0 -3,-2.0 4,-2.9 -7,-0.3 -1,-0.2 0.594 92.7 82.8 -99.8 -16.3 109.0 -25.2 10.3 685 200 B Q H S+ 0 0 0 97,-0.5 4,-2.9 -4,-0.3 5,-0.3 0.874 113.1 56.3 -60.1 -45.2 105.6 -27.8 13.5 688 203 B R H X S+ 0 0 5 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.936 109.8 46.0 -57.4 -48.3 104.1 -28.7 10.1 689 204 B E H X S+ 0 0 37 -4,-2.7 4,-2.1 2,-0.2 5,-0.3 0.923 112.7 50.5 -59.5 -48.8 104.4 -32.4 10.9 690 205 B L H X S+ 0 0 0 -4,-1.9 4,-2.7 90,-0.3 5,-0.2 0.953 116.9 40.0 -54.5 -47.5 102.8 -32.0 14.4 691 206 B I H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.953 112.4 52.6 -79.7 -42.9 99.9 -30.0 13.1 692 207 B E H < S+ 0 0 0 -4,-2.9 -1,-0.2 -5,-0.3 4,-0.2 0.889 116.0 42.7 -52.6 -43.0 99.2 -32.0 9.9 693 208 B K H >< S+ 0 0 75 -4,-2.1 3,-2.4 -5,-0.2 4,-0.2 0.962 113.1 50.3 -70.4 -50.9 99.1 -35.2 12.0 694 209 B A H >< S+ 0 0 3 -4,-2.7 3,-1.7 1,-0.3 -2,-0.2 0.826 99.8 68.1 -56.6 -31.1 97.0 -33.7 14.9 695 210 B L T 3< S+ 0 0 7 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.645 100.6 47.9 -68.4 -11.3 94.6 -32.4 12.3 696 211 B I T < S+ 0 0 42 -3,-2.4 2,-1.3 -4,-0.2 -1,-0.3 0.242 76.9 111.6-113.0 12.7 93.5 -36.1 11.5 697 212 B A < + 0 0 10 -3,-1.7 6,-0.1 -4,-0.2 9,-0.1 -0.670 44.2 177.5 -72.9 93.2 93.0 -37.1 15.1 698 213 B W + 0 0 31 -2,-1.3 -1,-0.2 4,-0.1 -152,-0.0 0.829 42.8 102.4 -80.7 -26.2 89.2 -37.5 14.9 699 214 B D S > S- 0 0 19 1,-0.2 4,-3.1 2,-0.1 3,-0.3 -0.302 74.3-133.8 -54.6 127.7 88.4 -38.7 18.4 700 215 B W H > S+ 0 0 2 -154,-2.9 4,-2.5 1,-0.2 5,-0.2 0.905 103.7 46.9 -54.5 -37.3 87.1 -35.8 20.3 701 216 B G H > S+ 0 0 0 -155,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.844 114.0 45.9 -76.0 -31.6 89.3 -36.5 23.3 702 217 B E H > S+ 0 0 25 -3,-0.3 4,-3.4 2,-0.2 5,-0.3 0.895 110.7 54.3 -77.7 -37.3 92.4 -37.0 21.3 703 218 B A H X>S+ 0 0 3 -4,-3.1 4,-3.1 2,-0.2 5,-0.5 0.954 108.8 48.7 -53.2 -55.0 91.6 -33.9 19.3 704 219 B F H X>S+ 0 0 2 -4,-2.5 4,-2.1 -5,-0.2 5,-1.2 0.900 116.9 44.0 -46.9 -45.2 91.4 -31.9 22.5 705 220 B T H X>S+ 0 0 0 -4,-1.6 5,-1.8 3,-0.2 4,-0.9 0.963 115.9 42.6 -73.6 -54.5 94.6 -33.3 23.7 706 221 B A H <>S+ 0 0 0 -4,-3.4 5,-3.1 3,-0.2 6,-0.2 0.915 127.1 32.6 -58.9 -46.6 96.7 -33.1 20.6 707 222 B I H <>S+ 0 0 3 -4,-3.1 5,-2.5 -5,-0.3 -2,-0.2 0.965 131.6 25.0 -77.9 -55.3 95.4 -29.6 19.8 708 223 B N H < S+ 0 0 0 0, 0.0 4,-2.6 0, 0.0 5,-0.3 0.937 113.4 45.5 -51.5 -49.9 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