==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 07-DEC-10 3PW8 . COMPND 2 MOLECULE: PHENYLACETIC ACID DEGRADATION PROTEIN PAAC; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.CYGLER,A.M.GRISHIN,MONTREAL-KINGSTON BACTERIAL STRUCTURAL . 1096 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 42296.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 825 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 0.7 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 . 0 0.0 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 . 21 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 132 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 619 56.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.3 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 2 2 4 1 3 0 4 2 0 0 7 1 0 0 1 3 4 2 1 1 0 0 2 0 0 6 0 RESIDUES PER ALPHA HELIX . 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 0 0 PARALLEL BRIDGES PER LADDER . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 N > 0 0 170 0, 0.0 4,-3.2 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -54.5 -51.8 -0.2 -48.8 2 3 A Q H > + 0 0 90 2,-0.2 4,-1.7 1,-0.2 5,-0.1 0.854 360.0 48.4 -59.7 -35.1 -48.7 2.0 -48.5 3 4 A L H > S+ 0 0 31 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.904 111.9 48.9 -73.6 -40.0 -50.8 4.6 -46.8 4 5 A T H > S+ 0 0 18 1,-0.2 4,-2.8 2,-0.2 -2,-0.2 0.929 108.6 53.8 -59.4 -49.4 -52.2 1.9 -44.5 5 6 A A H X S+ 0 0 25 -4,-3.2 4,-1.6 1,-0.2 -1,-0.2 0.900 111.7 46.0 -50.7 -45.2 -48.7 0.7 -43.8 6 7 A Y H X S+ 0 0 9 -4,-1.7 4,-2.1 2,-0.2 3,-0.2 0.933 109.3 51.4 -68.8 -50.8 -47.7 4.2 -42.7 7 8 A T H X S+ 0 0 0 -4,-2.6 4,-3.0 1,-0.2 5,-0.2 0.935 110.3 52.1 -50.2 -52.3 -50.7 4.9 -40.6 8 9 A L H X S+ 0 0 20 -4,-2.8 4,-2.9 2,-0.2 69,-0.3 0.837 105.5 54.0 -51.3 -42.4 -50.0 1.6 -38.8 9 10 A R H X S+ 0 0 17 -4,-1.6 4,-2.0 -3,-0.2 70,-0.2 0.979 113.6 41.8 -59.0 -53.4 -46.4 2.6 -38.1 10 11 A L H X S+ 0 0 5 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.896 118.3 46.4 -58.5 -45.4 -47.5 5.8 -36.5 11 12 A G H X S+ 0 0 0 -4,-3.0 4,-2.2 -5,-0.2 -1,-0.2 0.824 110.9 51.5 -67.1 -36.8 -50.3 4.1 -34.6 12 13 A D H X S+ 0 0 0 -4,-2.9 4,-2.5 -5,-0.2 5,-0.3 0.808 104.3 58.8 -72.3 -32.1 -48.1 1.2 -33.5 13 14 A N H X S+ 0 0 7 -4,-2.0 4,-1.9 -5,-0.2 5,-0.2 0.937 111.4 40.7 -57.4 -48.0 -45.5 3.6 -32.1 14 15 A C H X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.921 115.0 50.9 -71.3 -42.8 -48.1 5.1 -29.8 15 16 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.911 112.2 45.2 -63.0 -45.3 -49.7 1.8 -28.9 16 17 A V H X S+ 0 0 3 -4,-2.5 4,-1.7 1,-0.2 3,-0.2 0.977 115.8 45.3 -65.1 -51.9 -46.5 0.1 -27.9 17 18 A L H X S+ 0 0 0 -4,-1.9 4,-1.9 -5,-0.3 -1,-0.2 0.862 108.5 60.1 -56.5 -37.0 -45.1 3.1 -25.9 18 19 A S H X S+ 0 0 3 -4,-2.4 4,-1.6 1,-0.2 3,-0.3 0.952 102.8 50.5 -54.7 -52.7 -48.6 3.3 -24.4 19 20 A Q H X S+ 0 0 6 -4,-2.1 4,-0.9 1,-0.2 -1,-0.2 0.836 106.3 56.5 -52.0 -42.6 -48.2 -0.2 -23.0 20 21 A R H >< S+ 0 0 21 -4,-1.7 3,-0.9 1,-0.2 4,-0.4 0.925 106.8 47.0 -59.6 -47.2 -44.8 0.6 -21.5 21 22 A L H >X S+ 0 0 4 -4,-1.9 3,-1.3 -3,-0.3 4,-0.6 0.797 99.7 69.8 -68.4 -26.9 -46.1 3.6 -19.5 22 23 A G H >< S+ 0 0 4 -4,-1.6 3,-1.1 1,-0.3 -1,-0.2 0.870 93.2 58.5 -54.3 -37.2 -49.0 1.4 -18.3 23 24 A E T << S+ 0 0 64 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.685 96.3 61.4 -68.3 -22.8 -46.5 -0.6 -16.2 24 25 A W T X4 S+ 0 0 30 -3,-1.3 3,-2.6 -4,-0.4 4,-0.5 0.694 74.7 120.6 -76.8 -19.0 -45.4 2.5 -14.3 25 26 A C T << S+ 0 0 7 -3,-1.1 523,-0.1 -4,-0.6 10,-0.1 -0.263 86.4 4.2 -56.6 115.7 -48.9 3.0 -12.9 26 27 A G T 3 S+ 0 0 0 -2,-0.2 -1,-0.3 5,-0.1 754,-0.1 0.151 121.0 77.2 97.6 -15.5 -48.7 2.9 -9.1 27 28 A H < + 0 0 81 -3,-2.6 -2,-0.2 7,-0.1 -3,-0.1 0.334 62.1 119.6-112.6 4.4 -44.9 2.5 -9.0 28 29 A A S S- 0 0 3 -4,-0.5 756,-0.2 2,-0.1 3,-0.1 -0.064 73.4-107.5 -72.7 169.8 -43.6 6.0 -9.7 29 30 A P S S+ 0 0 6 0, 0.0 2,-0.3 0, 0.0 755,-0.2 0.974 99.7 7.3 -63.7 -53.7 -41.3 8.1 -7.4 30 31 A E S > S- 0 0 49 1,-0.1 4,-2.2 754,-0.0 3,-0.4 -0.882 78.9-109.9-123.9 165.2 -44.1 10.6 -6.4 31 32 A L H > S+ 0 0 12 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.863 115.5 58.3 -55.8 -41.9 -47.8 10.7 -7.0 32 33 A E H > S+ 0 0 79 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.907 107.8 47.8 -58.1 -41.1 -47.5 13.7 -9.4 33 34 A I H > S+ 0 0 2 -3,-0.4 4,-3.4 2,-0.2 5,-0.2 0.930 109.3 53.5 -64.0 -46.6 -45.2 11.6 -11.6 34 35 A D H X S+ 0 0 4 -4,-2.2 4,-2.5 1,-0.2 -2,-0.2 0.908 114.1 42.2 -48.8 -47.9 -47.7 8.7 -11.4 35 36 A L H X S+ 0 0 36 -4,-2.6 4,-2.0 2,-0.2 -2,-0.2 0.865 113.7 51.2 -70.7 -40.3 -50.5 11.0 -12.6 36 37 A A H X S+ 0 0 25 -4,-2.8 4,-2.3 -5,-0.2 -2,-0.2 0.949 114.0 45.8 -59.2 -47.0 -48.3 12.7 -15.2 37 38 A L H X S+ 0 0 2 -4,-3.4 4,-2.2 1,-0.2 -2,-0.2 0.875 109.7 51.5 -67.2 -44.7 -47.3 9.2 -16.5 38 39 A A H X S+ 0 0 5 -4,-2.5 4,-1.8 -5,-0.2 -1,-0.2 0.926 112.4 49.7 -54.0 -44.5 -50.9 7.8 -16.5 39 40 A N H X S+ 0 0 54 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.892 107.9 49.6 -68.4 -45.1 -51.9 10.9 -18.5 40 41 A I H X S+ 0 0 5 -4,-2.3 4,-2.5 1,-0.2 -1,-0.2 0.932 111.5 51.7 -57.3 -46.0 -49.1 10.7 -21.1 41 42 A G H X S+ 0 0 1 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.851 108.7 50.4 -58.5 -38.9 -50.1 7.0 -21.6 42 43 A L H X S+ 0 0 37 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.864 110.3 49.1 -70.5 -38.3 -53.7 7.9 -22.1 43 44 A D H X S+ 0 0 26 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.941 114.1 46.7 -61.2 -47.1 -52.9 10.6 -24.7 44 45 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.882 112.1 48.7 -65.5 -40.0 -50.7 8.1 -26.5 45 46 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.905 110.1 53.7 -65.8 -39.4 -53.3 5.4 -26.4 46 47 A G H X S+ 0 0 28 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.926 109.2 47.6 -57.4 -48.1 -55.7 8.0 -27.7 47 48 A Q H X S+ 0 0 4 -4,-2.5 4,-2.0 1,-0.2 3,-0.4 0.900 109.4 54.2 -60.3 -43.6 -53.4 8.7 -30.6 48 49 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.902 104.4 54.9 -58.5 -42.6 -53.0 5.0 -31.2 49 50 A R H X S+ 0 0 61 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.838 109.5 46.3 -60.8 -35.0 -56.8 4.5 -31.5 50 51 A N H X S+ 0 0 60 -4,-1.3 4,-2.0 -3,-0.4 -1,-0.2 0.897 114.1 45.7 -78.5 -41.8 -57.2 7.2 -34.2 51 52 A F H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.901 118.2 43.2 -64.9 -44.2 -54.3 6.0 -36.3 52 53 A L H X S+ 0 0 0 -4,-2.6 4,-3.1 -5,-0.2 5,-0.2 0.896 111.5 54.0 -70.0 -38.8 -55.4 2.4 -36.1 53 54 A S H X S+ 0 0 50 -4,-1.9 4,-0.7 -5,-0.3 -2,-0.2 0.897 111.9 45.6 -63.7 -37.7 -59.0 3.2 -36.6 54 55 A Y H >X S+ 0 0 17 -4,-2.0 4,-2.3 2,-0.2 3,-1.6 0.966 111.2 52.4 -64.5 -53.1 -58.1 5.0 -39.7 55 56 A A H 3X S+ 0 0 0 -4,-2.8 4,-2.2 1,-0.3 5,-0.2 0.909 106.4 53.6 -46.3 -50.7 -55.8 2.1 -40.8 56 57 A A H 3X>S+ 0 0 9 -4,-3.1 4,-1.0 1,-0.2 5,-0.9 0.792 109.8 50.4 -55.4 -28.6 -58.7 -0.3 -40.3 57 58 A E H <<5S+ 0 0 130 -3,-1.6 -2,-0.2 -4,-0.7 -1,-0.2 0.912 106.7 49.9 -82.0 -44.2 -60.7 2.0 -42.6 58 59 A L H <5S+ 0 0 56 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.867 114.3 48.9 -55.5 -36.4 -58.1 2.2 -45.5 59 60 A A H <5S- 0 0 50 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.2 0.802 100.8-140.3 -74.2 -31.7 -58.1 -1.6 -45.2 60 61 A G T <5S+ 0 0 69 -4,-1.0 2,-0.3 -5,-0.2 -3,-0.2 0.563 71.9 79.8 78.3 10.9 -61.9 -1.8 -45.3 61 62 A E S - 0 0 77 -2,-0.0 4,-2.2 -3,-0.0 5,-0.3 -0.915 42.3 -62.1-160.6-170.7 -60.9 -2.2 -36.4 64 65 A E H > S+ 0 0 16 -2,-0.3 4,-1.4 1,-0.2 5,-0.1 0.850 131.6 49.9 -52.9 -35.7 -58.6 -0.7 -33.9 65 66 A D H > S+ 0 0 33 2,-0.2 4,-2.2 1,-0.2 5,-0.4 0.925 107.3 50.1 -72.0 -46.0 -59.0 -3.9 -31.8 66 67 A T H > S+ 0 0 51 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.916 115.1 45.6 -58.3 -41.6 -58.3 -6.5 -34.6 67 68 A L H < S+ 0 0 25 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.842 117.4 44.2 -70.1 -32.7 -55.1 -4.6 -35.5 68 69 A A H < S+ 0 0 0 -4,-1.4 -1,-0.2 -5,-0.3 -2,-0.2 0.749 128.2 24.5 -81.1 -24.4 -54.0 -4.3 -31.9 69 70 A F H < S+ 0 0 2 -4,-2.2 -3,-0.2 -5,-0.1 -2,-0.2 0.647 115.4 52.8-123.7 -20.9 -54.8 -7.8 -30.8 70 71 A T S < S+ 0 0 78 -4,-2.5 2,-0.4 -5,-0.4 -3,-0.1 0.035 89.4 87.5-110.8 25.2 -54.8 -10.2 -33.8 71 72 A R - 0 0 23 -4,-0.2 2,-0.1 161,-0.1 -4,-0.0 -0.961 66.3-140.3-118.9 144.4 -51.3 -9.4 -35.2 72 73 A D >> - 0 0 70 -2,-0.4 3,-2.5 1,-0.1 4,-1.3 -0.367 37.7 -87.0 -94.6 178.0 -48.0 -11.0 -34.0 73 74 A E T 34 S+ 0 0 13 1,-0.3 151,-0.1 2,-0.2 838,-0.1 0.746 124.8 62.4 -59.9 -22.2 -44.6 -9.4 -33.5 74 75 A R T 34 S+ 0 0 62 1,-0.2 -1,-0.3 836,-0.1 149,-0.0 0.560 108.2 43.5 -80.0 -1.5 -43.7 -9.9 -37.1 75 76 A Q T <4 S+ 0 0 100 -3,-2.5 -2,-0.2 147,-0.1 -1,-0.2 0.677 86.3 100.2-115.0 -27.7 -46.6 -7.7 -38.1 76 77 A F < - 0 0 0 -4,-1.3 146,-0.4 146,-0.1 -67,-0.1 -0.374 52.9-163.7 -59.8 136.2 -46.2 -4.8 -35.6 77 78 A S + 0 0 13 -69,-0.3 -64,-0.1 144,-0.1 -1,-0.1 0.115 36.8 136.0-117.7 25.3 -44.5 -1.8 -37.2 78 79 A N - 0 0 0 -66,-0.2 144,-0.2 1,-0.1 2,-0.1 -0.227 62.9 -92.5 -67.2 158.8 -43.5 0.2 -34.1 79 80 A L >> - 0 0 4 -70,-0.2 3,-1.0 1,-0.1 4,-0.6 -0.447 28.6-127.3 -66.2 142.5 -40.1 1.8 -33.6 80 81 A L H >> S+ 0 0 0 1,-0.3 3,-0.9 2,-0.2 4,-0.7 0.823 107.6 66.0 -64.7 -29.5 -37.6 -0.3 -31.7 81 82 A L H 34 S+ 0 0 1 83,-0.3 3,-0.5 1,-0.2 -1,-0.3 0.821 94.9 56.0 -60.1 -33.6 -37.1 2.6 -29.4 82 83 A V H <4 S+ 0 0 1 -3,-1.0 -1,-0.2 1,-0.2 -62,-0.2 0.742 103.5 54.3 -75.1 -18.6 -40.7 2.4 -28.0 83 84 A E H << S+ 0 0 0 -3,-0.9 -1,-0.2 -4,-0.6 -2,-0.2 0.639 77.4 117.4 -93.5 -14.0 -40.4 -1.3 -27.0 84 85 A Q S < S- 0 0 11 -4,-0.7 77,-0.0 -3,-0.5 -3,-0.0 -0.132 77.2 -88.2 -53.3 147.9 -37.3 -1.0 -24.8 85 86 A P - 0 0 61 0, 0.0 -1,-0.1 0, 0.0 -65,-0.0 -0.148 28.6-120.5 -59.6 152.5 -37.8 -1.8 -21.0 86 87 A N + 0 0 15 1,-0.2 6,-0.4 -3,-0.1 7,-0.1 0.827 49.5 173.5 -58.6 -33.0 -38.9 0.9 -18.6 87 88 A G - 0 0 51 4,-0.2 -1,-0.2 5,-0.1 2,-0.1 -0.266 50.8 -22.7 57.7-144.7 -35.7 0.3 -16.6 88 89 A N S >> S- 0 0 57 65,-0.1 4,-1.7 1,-0.0 3,-0.9 -0.431 84.4 -85.9 -88.1 172.0 -35.2 2.8 -13.8 89 90 A F H 3> S+ 0 0 5 1,-0.3 4,-2.1 2,-0.2 5,-0.1 0.836 129.4 53.2 -52.7 -37.9 -36.9 6.2 -13.8 90 91 A A H 3> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 -1,-0.3 0.867 105.4 55.5 -65.2 -36.6 -34.0 7.8 -15.9 91 92 A D H <> S+ 0 0 23 -3,-0.9 4,-1.4 2,-0.2 -1,-0.2 0.903 109.5 45.7 -58.1 -45.4 -34.4 5.0 -18.5 92 93 A T H X S+ 0 0 1 -4,-1.7 4,-2.1 -6,-0.4 -2,-0.2 0.893 112.8 51.0 -67.5 -38.5 -38.0 5.8 -19.0 93 94 A I H X S+ 0 0 1 -4,-2.1 4,-2.8 -5,-0.2 -2,-0.2 0.960 107.0 52.6 -63.4 -51.7 -37.4 9.6 -19.1 94 95 A A H X S+ 0 0 0 -4,-2.6 4,-2.1 1,-0.2 -1,-0.2 0.833 112.0 45.9 -50.7 -42.5 -34.6 9.2 -21.8 95 96 A R H X S+ 0 0 1 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.892 112.2 49.7 -70.8 -44.3 -36.9 7.2 -24.1 96 97 A Q H X S+ 0 0 2 -4,-2.1 4,-3.3 2,-0.2 5,-0.3 0.896 110.9 51.9 -62.9 -40.4 -39.9 9.5 -23.6 97 98 A Y H X S+ 0 0 0 -4,-2.8 4,-2.7 2,-0.2 5,-0.4 0.991 109.3 46.4 -56.9 -66.3 -37.7 12.5 -24.4 98 99 A F H X S+ 0 0 0 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.798 118.6 47.0 -45.5 -33.2 -36.3 11.1 -27.7 99 100 A I H X S+ 0 0 1 -4,-1.6 4,-3.2 2,-0.2 -1,-0.2 0.941 111.5 44.2 -80.9 -48.4 -39.8 10.2 -28.6 100 101 A D H X S+ 0 0 0 -4,-3.3 4,-3.5 2,-0.2 5,-0.2 0.908 111.7 54.4 -64.6 -43.2 -41.7 13.4 -27.7 101 102 A A H X S+ 0 0 3 -4,-2.7 4,-2.3 -5,-0.3 -1,-0.2 0.940 112.7 45.3 -50.6 -48.7 -39.0 15.5 -29.4 102 103 A W H X S+ 0 0 13 -4,-1.1 4,-3.0 -5,-0.4 -2,-0.2 0.925 113.0 49.3 -60.8 -49.7 -39.6 13.3 -32.5 103 104 A H H X S+ 0 0 4 -4,-3.2 4,-3.1 2,-0.2 5,-0.4 0.882 109.9 51.9 -57.8 -43.0 -43.4 13.5 -32.1 104 105 A V H X S+ 0 0 29 -4,-3.5 4,-1.8 25,-0.2 -2,-0.2 0.966 114.0 43.0 -58.0 -53.8 -43.3 17.3 -31.8 105 106 A A H X S+ 0 0 13 -4,-2.3 4,-0.8 -5,-0.2 -2,-0.2 0.907 120.0 43.4 -56.5 -45.0 -41.2 17.6 -35.0 106 107 A L H >X S+ 0 0 3 -4,-3.0 4,-1.3 1,-0.2 3,-0.8 0.945 114.4 43.6 -73.6 -52.3 -43.3 15.1 -36.9 107 108 A F H 3X S+ 0 0 0 -4,-3.1 4,-1.5 1,-0.2 -1,-0.2 0.807 104.5 65.8 -68.0 -28.8 -46.8 16.1 -36.0 108 109 A T H 3< S+ 0 0 64 -4,-1.8 -1,-0.2 -5,-0.4 -2,-0.2 0.866 115.3 31.4 -54.9 -34.5 -46.0 19.8 -36.5 109 110 A R H X< S+ 0 0 80 -3,-0.8 3,-0.7 -4,-0.8 -2,-0.2 0.601 109.5 65.4-100.6 -16.1 -45.5 18.8 -40.1 110 111 A L H >< S+ 0 0 0 -4,-1.3 3,-1.3 1,-0.2 12,-0.2 0.731 85.7 72.0 -83.4 -20.8 -48.0 16.1 -40.5 111 112 A M T 3< S+ 0 0 82 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.663 95.1 58.6 -67.0 -11.4 -50.9 18.5 -39.9 112 113 A E T < S+ 0 0 144 -3,-0.7 -1,-0.3 -5,-0.1 -2,-0.2 0.644 78.3 130.7 -83.5 -22.6 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P S S+ 0 0 4 0, 0.0 2,-0.3 0, 0.0 809,-0.1 0.802 102.4 6.4 -52.7 -34.7 -24.1 -15.7 -11.1 278 31 B E S >> S- 0 0 46 1,-0.1 4,-2.2 811,-0.0 3,-0.8 -0.971 77.1-111.0-142.5 166.7 -22.0 -18.6 -12.7 279 32 B L H 3> S+ 0 0 12 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.783 115.2 61.5 -62.6 -30.7 -22.3 -21.2 -15.4 280 33 B E H 3> S+ 0 0 87 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.809 108.2 43.3 -69.8 -29.3 -22.4 -24.0 -12.7 281 34 B I H <> S+ 0 0 3 -3,-0.8 4,-3.2 2,-0.2 5,-0.3 0.871 109.6 56.8 -81.7 -43.1 -25.5 -22.5 -11.2 282 35 B D H X S+ 0 0 4 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.936 111.1 43.3 -44.0 -56.5 -27.1 -21.9 -14.6 283 36 B L H X S+ 0 0 42 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.812 112.9 52.6 -66.0 -34.3 -26.7 -25.6 -15.3 284 37 B A H X S+ 0 0 22 -4,-1.0 4,-2.5 2,-0.2 -1,-0.2 0.943 111.0 46.7 -65.6 -48.0 -27.9 -26.6 -11.9 285 38 B L H X S+ 0 0 4 -4,-3.2 4,-2.6 2,-0.2 -2,-0.2 0.845 112.9 49.1 -64.7 -37.5 -31.0 -24.5 -12.3 286 39 B A H X S+ 0 0 8 -4,-2.2 4,-2.8 -5,-0.3 -1,-0.2 0.964 110.6 51.5 -64.3 -49.2 -31.7 -25.9 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0 1,-0.2 3,-0.7 84,-0.2 4,-0.6 0.843 107.7 69.5 -67.5 -32.9 -48.7 -19.9 -3.6 329 82 B L H >4 S+ 0 0 0 83,-0.4 3,-0.5 1,-0.2 -1,-0.2 0.824 97.4 48.3 -52.4 -39.2 -45.1 -20.4 -2.7 330 83 B V H <4 S+ 0 0 0 -3,-0.5 -1,-0.2 1,-0.2 -2,-0.2 0.744 102.6 60.4 -81.1 -23.9 -44.0 -21.4 -6.3 331 84 B E H << S+ 0 0 0 -3,-0.7 -1,-0.2 -4,-0.7 -2,-0.2 0.616 78.4 113.1 -82.3 -9.3 -45.7 -18.6 -8.2 332 85 B Q S << S- 0 0 12 -4,-0.6 2,-0.1 -3,-0.5 77,-0.0 -0.176 79.0 -92.5 -57.7 154.0 -43.7 -15.9 -6.3 333 86 B P - 0 0 53 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.374 28.2-118.5 -73.7 151.0 -41.1 -13.9 -8.4 334 87 B N + 0 0 17 1,-0.1 9,-0.1 -66,-0.1 7,-0.1 0.837 46.8 174.7 -52.7 -40.2 -37.5 -15.0 -8.7 335 88 B G - 0 0 46 4,-0.2 -1,-0.1 5,-0.1 2,-0.0 -0.269 52.3 -26.5 60.6-153.4 -36.2 -11.8 -7.2 336 89 B N S > S- 0 0 58 65,-0.1 4,-1.6 1,-0.1 5,-0.1 -0.126 86.1 -80.5 -75.5-173.0 -32.4 -11.9 -6.6 337 90 B F H > S+ 0 0 3 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.794 130.6 53.2 -67.7 -28.7 -30.5 -15.2 -6.1 338 91 B A H > S+ 0 0 0 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47.5 -66.7 -44.4 -26.4 -12.9 5.0 400 153 B Q H X S+ 0 0 113 -4,-2.2 4,-2.6 2,-0.2 5,-0.2 0.967 114.5 48.7 -58.8 -51.0 -28.6 -9.9 5.2 401 154 B K H X S+ 0 0 65 -4,-1.9 4,-1.5 1,-0.2 -2,-0.2 0.879 112.1 47.4 -53.9 -47.0 -29.9 -10.6 1.7 402 155 B M H X S+ 0 0 0 -4,-2.6 4,-1.8 -11,-0.2 -1,-0.2 0.808 111.3 52.6 -68.0 -31.2 -30.6 -14.3 2.6 403 156 B Q H X S+ 0 0 28 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.945 109.7 47.0 -67.8 -47.5 -32.3 -13.3 5.8 404 157 B Q H X S+ 0 0 107 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.768 109.3 54.5 -70.3 -24.7 -34.7 -10.9 4.0 405 158 B A H X S+ 0 0 0 -4,-1.5 4,-1.7 2,-0.2 -1,-0.2 0.932 108.5 49.1 -69.0 -48.6 -35.5 -13.5 1.3 406 159 B I H X S+ 0 0 1 -4,-1.8 4,-1.0 1,-0.2 -2,-0.2 0.867 114.6 46.3 -53.5 -42.9 -36.4 -16.0 4.0 407 160 B N H < S+ 0 0 63 -4,-2.0 4,-0.5 2,-0.2 3,-0.2 0.903 108.2 53.8 -66.5 -47.1 -38.6 -13.3 5.6 408 161 B K H < S+ 0 0 119 -4,-2.3 3,-0.3 1,-0.2 -2,-0.2 0.850 117.7 37.0 -58.8 -37.3 -40.3 -12.1 2.4 409 162 B L H >< S+ 0 0 10 -4,-1.7 3,-2.1 1,-0.2 4,-0.3 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12.0-178.9-112.5 104.8 -55.4 -29.6 4.8 420 173 B D > - 0 0 16 -2,-0.7 4,-1.9 1,-0.0 5,-0.2 -0.029 48.3 -76.4 -89.3-162.6 -58.6 -29.0 3.0 421 174 B E H > S+ 0 0 155 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.861 129.0 48.9 -66.2 -35.4 -61.6 -31.3 2.3 422 175 B I H > S+ 0 0 35 2,-0.2 4,-1.5 1,-0.2 5,-0.2 0.905 109.7 49.7 -72.7 -45.5 -59.8 -33.2 -0.6 423 176 B D H > S+ 0 0 5 1,-0.2 4,-2.2 2,-0.2 9,-0.2 0.943 115.3 46.3 -53.6 -48.5 -56.5 -33.8 1.4 424 177 B I H X S+ 0 0 55 -4,-1.9 4,-1.2 1,-0.2 -2,-0.2 0.900 110.4 49.1 -65.9 -49.5 -58.6 -35.2 4.3 425 178 B A H < S+ 0 0 26 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.785 119.8 39.4 -62.4 -29.0 -61.0 -37.5 2.3 426 179 B L H ><>S+ 0 0 8 -4,-1.5 5,-1.9 -5,-0.2 6,-1.4 0.740 110.4 56.6 -95.3 -26.2 -58.0 -39.0 0.4 427 180 B S H ><5S+ 0 0 39 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.661 98.9 63.4 -77.7 -16.8 -55.7 -39.2 3.4 428 181 B E T 3<5S+ 0 0 160 -4,-1.2 -1,-0.2 1,-0.2 -2,-0.1 0.312 106.6 44.4 -85.8 5.7 -58.3 -41.2 5.1 429 182 B E T < 5S- 0 0 119 -3,-1.0 -1,-0.2 3,-0.1 -2,-0.2 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