==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER OXIDOREDUCTASE 30-APR-07 2YYJ . COMPND 2 MOLECULE: 4-HYDROXYPHENYLACETATE-3-HYDROXYLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR S.-H.KIM,T.HISANO,K.TAKEDA,W.IWASAKI,A.EBIHARA,K.MIKI . 476 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21514.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 72.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 1.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 45 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 196 41.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.8 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 1 0 1 0 0 2 2 2 1 1 1 0 1 0 0 0 0 0 0 0 0 2 0 0 0 1 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 1 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 30 0, 0.0 135,-0.1 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 123.5 6.9 29.7 35.0 2 3 A R - 0 0 19 134,-0.1 2,-0.2 1,-0.1 46,-0.2 -0.336 360.0-139.2 -74.1 152.6 6.8 32.4 32.2 3 4 A T > - 0 0 39 1,-0.1 4,-1.7 -2,-0.1 5,-0.1 -0.674 28.2-109.9-104.0 164.6 3.7 34.3 31.2 4 5 A G H > S+ 0 0 1 -2,-0.2 4,-2.6 38,-0.2 5,-0.2 0.901 118.4 55.9 -61.7 -40.4 2.9 35.1 27.6 5 6 A A H > S+ 0 0 70 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.879 105.9 50.8 -59.4 -39.8 3.6 38.8 28.1 6 7 A E H > S+ 0 0 101 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.890 110.3 49.6 -65.9 -39.3 7.1 38.0 29.4 7 8 A Y H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.933 112.0 47.7 -64.1 -47.2 7.8 35.8 26.4 8 9 A I H X S+ 0 0 59 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.909 112.3 49.0 -61.8 -42.8 6.6 38.6 24.0 9 10 A E H X S+ 0 0 106 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.882 109.3 53.7 -65.3 -37.0 8.7 41.2 25.8 10 11 A A H X S+ 0 0 24 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.897 111.0 44.5 -64.5 -42.3 11.7 39.0 25.7 11 12 A L H < S+ 0 0 0 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.848 114.4 49.6 -70.9 -34.4 11.5 38.5 21.9 12 13 A K H < S+ 0 0 96 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.903 116.7 41.8 -70.1 -40.8 10.8 42.2 21.4 13 14 A T H < S+ 0 0 67 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.908 135.2 15.0 -72.8 -46.3 13.8 43.2 23.5 14 15 A R S < S- 0 0 168 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 -0.656 85.0-171.3-131.9 75.0 16.3 40.6 22.3 15 16 A P - 0 0 30 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.279 30.7-100.2 -68.2 150.9 14.9 39.1 19.1 16 17 A P - 0 0 3 0, 0.0 2,-2.7 0, 0.0 199,-0.2 -0.358 43.4 -99.1 -66.8 153.2 16.4 36.1 17.4 17 18 A N + 0 0 44 197,-2.6 204,-2.7 199,-0.1 2,-0.2 -0.389 64.0 168.2 -75.6 69.2 18.7 36.9 14.4 18 19 A L E -a 221 0A 3 -2,-2.7 7,-2.4 7,-0.4 2,-0.4 -0.571 21.5-164.8 -87.5 146.3 16.0 36.1 11.9 19 20 A W E -aB 222 24A 71 202,-2.2 204,-2.4 5,-0.2 2,-0.4 -0.992 4.6-175.4-129.2 135.2 16.1 37.0 8.2 20 21 A Y E > S- B 0 23A 27 3,-2.8 3,-1.4 -2,-0.4 204,-0.1 -0.977 71.3 -20.1-135.1 121.8 13.1 37.0 5.8 21 22 A K T 3 S- 0 0 143 -2,-0.4 -1,-0.1 202,-0.4 3,-0.1 0.903 129.0 -44.8 47.6 54.3 13.5 37.6 2.1 22 23 A G T 3 S+ 0 0 68 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.464 119.9 96.5 76.3 3.0 16.8 39.3 2.4 23 24 A E E < S-B 20 0A 143 -3,-1.4 -3,-2.8 0, 0.0 -1,-0.2 -0.953 74.9-111.6-128.8 147.3 16.0 41.6 5.3 24 25 A K E -B 19 0A 144 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.477 29.8-126.6 -72.2 141.4 16.5 41.3 9.1 25 26 A V - 0 0 9 -7,-2.4 -7,-0.4 1,-0.2 -1,-0.1 -0.823 25.2-174.6 -91.5 109.4 13.4 40.9 11.2 26 27 A E S S+ 0 0 174 -2,-0.8 -1,-0.2 1,-0.3 -2,-0.0 0.847 75.3 13.7 -74.0 -36.8 13.4 43.7 13.7 27 28 A D >> - 0 0 30 1,-0.1 3,-1.6 -12,-0.0 4,-1.5 -0.759 57.2-177.3-145.3 95.0 10.4 42.6 15.7 28 29 A P T 34 S+ 0 0 1 0, 0.0 10,-0.2 0, 0.0 6,-0.1 0.717 81.9 70.3 -64.7 -18.6 8.9 39.2 15.2 29 30 A T T 34 S+ 0 0 21 1,-0.2 10,-0.1 -21,-0.1 -17,-0.1 0.704 115.1 23.7 -72.4 -17.6 6.1 39.9 17.6 30 31 A T T <4 S+ 0 0 74 -3,-1.6 -1,-0.2 8,-0.0 6,-0.0 0.498 93.4 113.0-121.9 -11.6 4.6 42.4 15.1 31 32 A H S >X S- 0 0 53 -4,-1.5 4,-3.0 1,-0.1 3,-0.8 -0.435 71.6-126.9 -65.4 134.1 6.0 41.1 11.8 32 33 A P T 34 S+ 0 0 74 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.783 106.9 49.8 -52.0 -33.4 3.1 39.7 9.6 33 34 A V T 34 S+ 0 0 19 1,-0.1 4,-0.3 2,-0.1 194,-0.1 0.803 124.1 25.2 -78.8 -28.9 5.0 36.3 9.1 34 35 A F T <> S+ 0 0 1 -3,-0.8 4,-2.0 -7,-0.1 5,-0.2 0.649 94.4 85.2-112.1 -19.6 5.7 35.7 12.8 35 36 A R H X S+ 0 0 97 -4,-3.0 4,-2.0 1,-0.2 5,-0.1 0.804 89.3 58.1 -57.5 -29.2 3.2 37.5 15.0 36 37 A G H > S+ 0 0 17 -4,-0.3 4,-1.7 -5,-0.2 -1,-0.2 0.969 110.0 38.7 -65.7 -54.8 0.8 34.6 14.7 37 38 A I H > S+ 0 0 3 206,-0.3 4,-2.6 -4,-0.3 5,-0.2 0.814 113.4 57.9 -67.0 -29.0 3.0 31.8 16.1 38 39 A V H X S+ 0 0 2 -4,-2.0 4,-2.4 -10,-0.2 -1,-0.2 0.934 107.3 47.2 -65.5 -43.6 4.4 34.3 18.7 39 40 A R H X S+ 0 0 188 -4,-2.0 4,-1.8 -5,-0.2 -2,-0.2 0.864 111.5 53.0 -64.1 -35.1 0.8 34.8 20.0 40 41 A T H X S+ 0 0 9 -4,-1.7 4,-1.4 201,-0.3 -2,-0.2 0.919 110.1 44.9 -67.6 -44.3 0.3 31.1 19.9 41 42 A M H X S+ 0 0 0 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.905 111.2 55.0 -65.9 -39.3 3.4 30.3 22.0 42 43 A A H X S+ 0 0 5 -4,-2.4 4,-2.4 1,-0.2 -38,-0.2 0.879 105.6 52.6 -60.5 -37.5 2.4 33.2 24.3 43 44 A A H X S+ 0 0 55 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.839 105.5 54.0 -68.1 -32.9 -0.9 31.5 24.8 44 45 A L H X S+ 0 0 5 -4,-1.4 4,-0.6 2,-0.2 -1,-0.2 0.910 110.3 47.0 -66.9 -40.9 0.8 28.2 25.8 45 46 A Y H >< S+ 0 0 1 -4,-2.0 3,-1.3 1,-0.2 4,-0.3 0.926 110.2 52.7 -65.4 -44.0 2.8 30.1 28.4 46 47 A D H >< S+ 0 0 81 -4,-2.4 3,-2.0 1,-0.3 4,-0.3 0.841 97.7 65.7 -60.8 -33.1 -0.4 31.9 29.7 47 48 A L H >< S+ 0 0 20 -4,-1.7 3,-1.3 1,-0.3 6,-0.3 0.789 88.2 69.5 -59.9 -27.1 -2.2 28.5 30.1 48 49 A Q T << S+ 0 0 5 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.699 102.5 44.3 -63.6 -20.0 0.4 27.7 32.8 49 50 A H T < S+ 0 0 67 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.375 83.1 112.4-106.8 1.8 -1.3 30.3 35.0 50 51 A D S X> S- 0 0 33 -3,-1.3 4,-1.9 -4,-0.3 3,-1.6 -0.631 70.0-134.8 -75.1 126.3 -4.9 29.4 34.3 51 52 A P T 34 S+ 0 0 117 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.840 102.9 59.6 -51.3 -34.7 -6.3 27.9 37.5 52 53 A R T 34 S+ 0 0 172 1,-0.2 -5,-0.0 2,-0.1 -2,-0.0 0.760 121.0 22.8 -65.9 -26.2 -7.9 25.1 35.6 53 54 A Y T X> S+ 0 0 63 -3,-1.6 4,-2.9 -6,-0.3 3,-1.1 0.450 90.0 99.8-122.7 -3.0 -4.6 23.8 34.3 54 55 A R H 3X S+ 0 0 66 -4,-1.9 4,-1.7 1,-0.3 -2,-0.1 0.869 86.9 50.0 -54.3 -41.0 -1.9 25.1 36.7 55 56 A E H 34 S+ 0 0 130 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.707 115.6 44.2 -72.4 -19.1 -1.6 21.8 38.5 56 57 A V H <4 S+ 0 0 54 -3,-1.1 -2,-0.2 1,-0.1 -1,-0.2 0.847 120.3 37.5 -90.1 -40.3 -1.3 20.0 35.2 57 58 A L H < S+ 0 0 5 -4,-2.9 11,-2.7 -10,-0.2 12,-0.3 0.575 120.1 32.1 -90.9 -12.2 1.2 22.3 33.5 58 59 A T E < -G 67 0B 1 -4,-1.7 2,-0.3 -5,-0.3 9,-0.2 -0.929 57.3-154.2-142.1 166.2 3.4 23.3 36.4 59 60 A Y E -G 66 0B 16 7,-1.9 7,-2.6 -2,-0.3 2,-0.3 -0.968 21.8-122.5-138.4 152.0 4.9 22.0 39.7 60 61 A E E +G 65 0B 117 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.763 29.9 170.9 -99.0 144.4 6.0 23.8 42.8 61 62 A E E > -G 64 0B 69 3,-2.7 3,-1.5 -2,-0.3 -2,-0.0 -0.862 66.7 -22.4-156.4 116.1 9.5 23.5 44.2 62 63 A E T 3 S- 0 0 177 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.874 128.9 -43.7 51.3 45.9 11.1 25.5 47.0 63 64 A G T 3 S+ 0 0 74 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.479 121.2 101.1 82.9 1.9 8.8 28.4 46.6 64 65 A K E < -G 61 0B 116 -3,-1.5 -3,-2.7 2,-0.0 2,-0.5 -0.800 62.6-137.5-119.4 162.0 8.9 28.4 42.8 65 66 A R E -G 60 0B 60 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.983 24.8-174.6-119.7 123.3 6.7 27.2 40.0 66 67 A H E -G 59 0B 6 -7,-2.6 -7,-1.9 -2,-0.5 2,-0.1 -0.835 33.1 -95.4-118.3 156.0 8.3 25.4 37.1 67 68 A G E > -G 58 0B 1 66,-0.3 3,-2.1 -2,-0.3 4,-0.3 -0.446 34.8-123.1 -67.7 139.6 6.9 24.1 33.8 68 69 A M G > S+ 0 0 3 -11,-2.7 3,-1.8 1,-0.3 -1,-0.1 0.783 106.2 70.8 -54.6 -31.1 6.1 20.4 33.9 69 70 A S G 3 S+ 0 0 10 -12,-0.3 -1,-0.3 1,-0.3 40,-0.2 0.570 95.3 55.6 -66.9 -4.8 8.4 19.6 31.0 70 71 A F G < S+ 0 0 0 -3,-2.1 -1,-0.3 63,-0.1 2,-0.2 0.543 79.4 118.8-100.3 -10.5 11.4 20.4 33.3 71 72 A L < - 0 0 19 -3,-1.8 38,-0.0 -4,-0.3 11,-0.0 -0.366 61.1-141.4 -62.0 123.1 10.3 17.8 36.0 72 73 A I - 0 0 47 -2,-0.2 2,-0.2 37,-0.0 -1,-0.1 -0.777 28.7-134.1 -85.0 107.3 12.8 15.1 36.6 73 74 A P + 0 0 2 0, 0.0 277,-0.8 0, 0.0 3,-0.1 -0.434 32.4 174.2 -68.7 132.0 10.4 12.1 37.0 74 75 A K + 0 0 144 -2,-0.2 2,-0.3 1,-0.1 270,-0.0 0.638 68.4 30.0-107.4 -23.6 11.1 9.8 39.9 75 76 A T S > S- 0 0 70 275,-0.1 4,-1.7 1,-0.1 3,-0.2 -0.843 85.1-106.2-131.9 168.0 8.0 7.6 39.6 76 77 A K H > S+ 0 0 89 -2,-0.3 4,-2.5 1,-0.2 5,-0.2 0.830 121.2 60.5 -63.7 -29.6 5.7 6.4 36.8 77 78 A E H > S+ 0 0 113 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.915 103.5 48.9 -63.4 -41.5 3.1 8.8 38.2 78 79 A D H > S+ 0 0 24 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.871 109.4 53.2 -64.0 -36.8 5.6 11.7 37.5 79 80 A L H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -2,-0.2 0.916 108.4 49.4 -64.1 -42.6 6.0 10.3 34.0 80 81 A K H X S+ 0 0 69 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.884 107.5 55.3 -63.8 -38.4 2.3 10.3 33.5 81 82 A R H X S+ 0 0 86 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.906 107.3 48.8 -61.4 -42.7 2.2 13.9 34.8 82 83 A R H X S+ 0 0 0 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.930 111.1 51.8 -62.7 -43.3 4.7 14.9 32.1 83 84 A G H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.876 106.5 52.2 -60.4 -40.3 2.6 13.1 29.5 84 85 A Q H X S+ 0 0 106 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.847 109.7 49.6 -66.5 -33.3 -0.5 15.0 30.5 85 86 A A H X S+ 0 0 8 -4,-1.6 4,-2.2 2,-0.2 5,-0.3 0.910 109.2 51.9 -70.9 -41.8 1.2 18.3 30.2 86 87 A Y H X S+ 0 0 2 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.941 113.6 45.7 -56.6 -47.6 2.5 17.3 26.7 87 88 A K H X S+ 0 0 22 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.908 109.8 51.6 -64.1 -46.6 -1.1 16.4 25.7 88 89 A L H X S+ 0 0 27 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.918 113.6 44.8 -60.3 -43.8 -2.8 19.5 27.1 89 90 A W H >X S+ 0 0 13 -4,-2.2 3,-0.8 1,-0.2 4,-0.6 0.947 113.0 51.8 -65.2 -45.9 -0.4 21.8 25.3 90 91 A A H ><>S+ 0 0 8 -4,-2.4 5,-2.6 -5,-0.3 3,-1.4 0.895 103.4 58.0 -57.3 -42.6 -0.7 19.8 22.1 91 92 A D H ><5S+ 0 0 57 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.785 91.2 70.8 -60.9 -27.9 -4.5 19.9 22.1 92 93 A Q H <<5S+ 0 0 77 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.820 112.4 28.7 -59.3 -30.2 -4.5 23.7 22.1 93 94 A N T X<5S- 0 0 10 -3,-1.4 3,-2.3 -4,-0.6 -1,-0.3 0.029 114.7-106.7-120.9 27.1 -3.3 23.6 18.5 94 95 A L T < 5S- 0 0 60 -3,-1.4 -3,-0.2 1,-0.3 203,-0.1 0.768 72.4 -66.1 54.1 30.2 -4.8 20.3 17.4 95 96 A G T 3 - 0 0 7 -3,-0.5 3,-1.8 1,-0.1 4,-0.5 -0.421 58.1-106.3 -65.0 148.2 6.8 23.5 21.1 101 102 A P T 3> S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 3,-0.3 0.685 110.5 75.0 -47.9 -29.7 9.6 24.0 23.7 102 103 A D H 3> S+ 0 0 4 1,-0.2 4,-1.5 2,-0.2 184,-0.1 0.758 88.5 61.0 -62.4 -22.8 8.5 21.1 25.9 103 104 A Y H <> S+ 0 0 4 -3,-1.8 4,-1.0 2,-0.2 -1,-0.2 0.943 111.4 38.1 -66.9 -47.3 10.0 18.6 23.4 104 105 A L H > S+ 0 0 7 -4,-0.5 4,-2.5 -3,-0.3 -2,-0.2 0.786 109.9 60.6 -75.3 -27.4 13.5 20.2 23.8 105 106 A N H X S+ 0 0 2 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.874 101.2 56.1 -66.5 -32.9 13.0 20.7 27.6 106 107 A A H X S+ 0 0 0 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.898 108.0 48.4 -62.6 -40.4 12.6 16.9 27.7 107 108 A V H X S+ 0 0 2 -4,-1.0 4,-2.5 2,-0.2 -2,-0.2 0.961 114.5 43.1 -63.7 -53.1 16.0 16.6 26.1 108 109 A V H X S+ 0 0 3 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.859 111.1 56.2 -63.7 -36.0 17.7 19.0 28.4 109 110 A M H X S+ 0 0 0 -4,-2.8 4,-2.6 -40,-0.2 -1,-0.2 0.943 111.5 43.1 -60.3 -47.5 16.0 17.5 31.4 110 111 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.897 111.5 54.2 -66.0 -41.4 17.3 14.1 30.6 111 112 A Y H < S+ 0 0 2 -4,-2.5 -1,-0.2 1,-0.2 6,-0.2 0.924 112.6 45.0 -57.7 -44.2 20.8 15.5 29.8 112 113 A A H >< S+ 0 0 10 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.907 111.1 50.1 -67.9 -45.0 20.8 17.1 33.2 113 114 A A H 3< S+ 0 0 31 -4,-2.6 3,-0.3 1,-0.3 -1,-0.2 0.874 121.2 37.4 -61.8 -34.4 19.6 14.0 35.1 114 115 A S T >< S+ 0 0 0 -4,-2.3 3,-2.3 -5,-0.2 -1,-0.3 -0.024 79.8 135.2-105.0 28.7 22.2 12.0 33.3 115 116 A A G X + 0 0 1 -3,-1.7 3,-2.0 1,-0.3 -1,-0.2 0.735 56.0 73.7 -50.3 -31.8 24.8 14.8 33.4 116 117 A D G > S+ 0 0 111 1,-0.3 3,-1.8 -3,-0.3 -1,-0.3 0.786 83.0 73.2 -55.5 -25.7 27.7 12.5 34.5 117 118 A Y G < S+ 0 0 25 -3,-2.3 -1,-0.3 1,-0.3 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E H >< S+ 0 0 14 -4,-1.6 3,-1.2 -3,-0.2 -2,-0.2 0.910 117.1 51.0 -80.9 -43.9 4.9 4.8 30.6 340 341 A E H 3< S+ 0 0 66 -4,-2.9 -2,-0.2 1,-0.3 -3,-0.2 0.770 113.8 43.5 -66.9 -28.2 3.9 1.5 32.2 341 342 A E T 3< S+ 0 0 80 -4,-2.1 -1,-0.3 -5,-0.2 -2,-0.1 0.188 84.4 138.7-102.6 16.7 7.1 -0.3 31.3 342 343 A A < + 0 0 6 -3,-1.2 2,-0.3 11,-0.1 -266,-0.1 -0.283 26.0 176.4 -62.3 145.5 9.4 2.6 32.2 343 344 A K E -K 351 0D 152 8,-1.7 8,-2.7 6,-0.1 2,-0.2 -0.955 33.8 -91.8-145.8 161.5 12.6 1.7 34.0 344 345 A E E -K 350 0D 128 -2,-0.3 6,-0.3 6,-0.3 2,-0.1 -0.523 37.9-141.4 -79.1 143.1 15.7 3.6 35.3 345 346 A N > - 0 0 34 4,-2.4 3,-2.1 -2,-0.2 -1,-0.1 -0.178 42.3 -74.2 -90.0-170.9 18.7 3.9 33.1 346 347 A A T 3 S+ 0 0 100 1,-0.3 -69,-0.1 -70,-0.2 -2,-0.1 0.698 133.0 49.5 -59.1 -21.7 22.4 3.7 34.0 347 348 A Y T 3 S- 0 0 84 -71,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.307 121.3-103.9-100.9 7.2 22.2 7.2 35.6 348 349 A G S < S+ 0 0 36 -3,-2.1 2,-0.5 1,-0.3 -2,-0.1 0.549 74.4 142.2 83.6 7.1 19.2 6.4 37.7 349 350 A L - 0 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-4,-1.9 4,-1.4 -5,-0.3 3,-0.3 0.960 112.3 43.9 -65.2 -49.4 7.3 1.6 17.6 360 361 A A H X S+ 0 0 4 -4,-2.3 4,-2.6 1,-0.2 3,-0.2 0.924 115.1 46.3 -62.2 -48.0 5.3 4.9 17.7 361 362 A R H < S+ 0 0 20 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.682 117.6 43.8 -73.2 -16.0 7.9 7.1 16.0 362 363 A N H < S+ 0 0 8 -4,-1.2 -1,-0.2 -3,-0.3 -2,-0.2 0.604 118.0 44.3-100.4 -15.1 8.6 4.5 13.3 363 364 A L H >X S+ 0 0 56 -4,-1.4 4,-1.7 -3,-0.2 3,-1.7 0.859 103.1 60.8 -94.9 -41.3 4.9 3.7 12.7 364 365 A Y H 3X S+ 0 0 3 -4,-2.6 4,-3.1 1,-0.3 -3,-0.1 0.844 94.5 62.5 -57.6 -36.8 3.3 7.2 12.7 365 366 A P H 34 S+ 0 0 16 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.770 110.9 42.8 -60.6 -20.3 5.4 8.5 9.7 366 367 A R H <> S+ 0 0 170 -3,-1.7 4,-0.6 2,-0.1 -2,-0.2 0.803 115.8 47.3 -89.8 -36.3 3.6 5.7 7.8 367 368 A L H >X S+ 0 0 16 -4,-1.7 4,-2.2 1,-0.2 3,-0.5 0.880 101.4 63.7 -74.1 -39.9 0.2 6.3 9.3 368 369 A Y H 3X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.898 97.8 52.4 -56.2 -48.0 0.0 10.1 8.9 369 370 A P H 3> S+ 0 0 20 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.861 112.8 48.2 -58.1 -31.0 0.1 10.2 5.1 370 371 A R H < S+ 0 0 3 -4,-2.7 3,-2.0 -5,-0.2 4,-0.2 0.834 78.0 162.4 -72.7 -35.5 -14.0 15.7 1.4 380 381 A A G >< S- 0 0 65 -4,-2.4 3,-2.0 1,-0.3 4,-0.2 -0.185 74.2 -2.2 49.8-133.8 -13.4 15.5 -2.3 381 382 A S G >> S+ 0 0 85 1,-0.3 3,-1.6 2,-0.2 4,-0.8 0.699 123.4 74.9 -61.2 -18.4 -14.4 18.7 -4.1 382 383 A G G <4 S+ 0 0 4 -3,-2.0 3,-0.3 1,-0.3 -1,-0.3 0.794 86.6 64.7 -64.0 -24.5 -15.6 20.2 -0.9 383 384 A L G <4 S+ 0 0 3 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.614 110.7 33.5 -75.0 -12.6 -11.9 20.7 0.0 384 385 A I T <4 S+ 0 0 118 -3,-1.6 2,-1.5 -4,-0.2 -1,-0.2 0.360 92.3 91.8-120.8 1.5 -11.3 23.2 -2.8 385 386 A T < + 0 0 53 -4,-0.8 -1,-0.1 -3,-0.3 33,-0.1 -0.678 56.8 151.8 -94.9 78.0 -14.8 24.9 -2.8 386 387 A L + 0 0 33 -2,-1.5 -1,-0.1 -3,-0.1 -3,-0.0 -0.641 21.4 179.6-116.6 74.5 -13.5 27.5 -0.4 387 388 A P - 0 0 21 0, 0.0 2,-0.1 0, 0.0 32,-0.0 -0.309 32.5-111.6 -67.2 163.1 -15.2 30.8 -0.7 388 389 A S >> - 0 0 15 1,-0.1 4,-1.5 31,-0.0 3,-1.0 -0.433 20.3-109.8 -91.7 165.9 -13.9 33.5 1.8 389 390 A E H 3> S+ 0 0 44 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.835 123.1 63.6 -61.1 -27.0 -15.7 35.0 4.8 390 391 A K H 3> S+ 0 0 162 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.801 98.2 52.0 -66.1 -30.3 -15.7 38.0 2.4 391 392 A D H <4 S+ 0 0 79 -3,-1.0 3,-0.4 2,-0.2 5,-0.2 0.885 109.0 49.2 -73.4 -38.5 -17.9 36.2 -0.1 392 393 A F H < S+ 0 0 19 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.831 113.6 47.5 -68.2 -30.3 -20.4 35.4 2.7 393 394 A K H < S+ 0 0 164 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.591 107.1 77.2 -84.8 -12.0 -20.3 39.0 3.7 394 395 A G S >< S- 0 0 25 -4,-0.6 3,-1.9 -3,-0.4 -3,-0.1 -0.147 104.4 -76.6 -90.0-173.7 -20.7 40.1 0.0 395 396 A P T 3 S+ 0 0 127 0, 0.0 4,-0.2 0, 0.0 -4,-0.1 0.752 126.9 51.5 -53.3 -34.0 -23.6 40.3 -2.5 396 397 A L T >> S+ 0 0 106 -5,-0.2 4,-2.3 1,-0.2 3,-0.7 0.413 76.1 107.1 -89.1 3.1 -23.6 36.6 -3.2 397 398 A G H <> S+ 0 0 2 -3,-1.9 4,-2.2 1,-0.2 5,-0.2 0.896 76.6 53.0 -45.9 -51.5 -23.8 35.6 0.5 398 399 A P H 3> S+ 0 0 86 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.862 109.7 48.7 -54.9 -39.7 -27.5 34.6 0.2 399 400 A F H X> S+ 0 0 120 -3,-0.7 4,-2.7 1,-0.2 3,-0.8 0.913 110.0 51.3 -67.7 -42.8 -26.7 32.3 -2.7 400 401 A L H 3X S+ 0 0 33 -4,-2.3 4,-2.3 1,-0.3 -1,-0.2 0.857 103.3 58.7 -63.4 -34.8 -23.8 30.7 -0.9 401 402 A E H 3< S+ 0 0 90 -4,-2.2 10,-0.4 -5,-0.2 -1,-0.3 0.781 113.2 40.8 -65.7 -24.0 -26.0 30.0 2.2 402 403 A K H X< S+ 0 0 135 -3,-0.8 3,-0.6 -4,-0.7 -2,-0.2 0.911 120.5 38.3 -87.7 -49.7 -28.2 28.0 -0.1 403 404 A F H 3< S+ 0 0 137 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.700 120.1 43.0 -78.6 -20.8 -25.7 26.1 -2.2 404 405 A L T 3< S+ 0 0 20 -4,-2.3 -1,-0.2 -5,-0.2 -3,-0.1 0.208 81.9 117.1-111.9 16.5 -23.0 25.4 0.4 405 406 A Q < - 0 0 107 -3,-0.6 5,-0.2 1,-0.1 2,-0.1 -0.343 59.0-130.8 -72.9 165.3 -25.2 24.3 3.3 406 407 A G - 0 0 13 3,-3.5 3,-0.3 -2,-0.0 -97,-0.2 -0.394 36.9 -77.1-106.3-171.7 -24.7 20.7 4.4 407 408 A A S S- 0 0 77 -99,-2.2 -98,-0.1 1,-0.2 -99,-0.1 0.932 126.2 -11.2 -51.7 -51.2 -27.2 17.9 5.1 408 409 A A S S+ 0 0 105 -100,-0.3 2,-0.4 -101,-0.2 -1,-0.2 -0.248 120.6 99.8-144.2 43.7 -28.1 19.5 8.5 409 410 A L S S- 0 0 45 -3,-0.3 -3,-3.5 -101,-0.2 2,-0.0 -0.999 72.4-116.1-136.6 135.3 -25.4 22.1 8.7 410 411 A E > - 0 0 131 -2,-0.4 4,-2.4 -5,-0.2 5,-0.2 -0.370 29.8-115.4 -69.3 151.3 -25.5 25.9 7.9 411 412 A A H > S+ 0 0 4 -10,-0.4 4,-2.9 1,-0.2 5,-0.3 0.870 112.5 51.5 -55.0 -46.1 -23.3 27.1 5.0 412 413 A K H > S+ 0 0 108 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.909 113.4 45.6 -61.2 -41.2 -21.0 29.3 7.1 413 414 A E H > S+ 0 0 110 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.890 112.5 52.3 -67.6 -38.9 -20.3 26.4 9.5 414 415 A R H X S+ 0 0 29 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.940 112.6 42.9 -63.2 -48.1 -19.8 24.1 6.6 415 416 A V H X S+ 0 0 0 -4,-2.9 4,-2.4 1,-0.2 5,-0.2 0.871 110.4 56.6 -68.4 -34.2 -17.2 26.3 4.9 416 417 A A H X S+ 0 0 37 -4,-2.1 4,-1.6 -5,-0.3 -1,-0.2 0.924 110.5 46.3 -60.6 -42.1 -15.5 27.0 8.2 417 418 A L H X S+ 0 0 23 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.921 113.8 45.4 -66.1 -47.4 -15.1 23.3 8.6 418 419 A F H X S+ 0 0 1 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.818 108.9 56.9 -69.0 -28.7 -13.8 22.6 5.1 419 420 A R H X S+ 0 0 22 -4,-2.4 4,-2.3 2,-0.2 -1,-0.2 0.893 110.4 45.9 -65.9 -38.3 -11.5 25.6 5.3 420 421 A L H X S+ 0 0 37 -4,-1.6 4,-1.6 -5,-0.2 -2,-0.2 0.932 111.9 49.5 -68.7 -46.1 -10.0 23.9 8.4 421 422 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 1,-0.2 5,-0.3 0.907 113.1 48.3 -59.2 -42.1 -9.8 20.5 6.7 422 423 A W H >X>S+ 0 0 52 -4,-2.6 4,-2.4 1,-0.2 5,-1.9 0.920 109.7 51.2 -63.8 -44.2 -8.1 22.2 3.8 423 424 A D H 3<5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.758 109.3 52.6 -66.8 -22.1 -5.6 24.0 6.0 424 425 A M H 3<5S+ 0 0 0 -4,-1.6 -1,-0.3 -3,-0.1 -2,-0.2 0.591 131.3 7.6 -87.5 -10.8 -4.8 20.7 7.7 425 426 A T H <<5S+ 0 0 0 -3,-1.1 -2,-0.2 -4,-0.6 -3,-0.2 0.680 130.2 29.4-136.9 -43.7 -4.0 18.9 4.4 426 427 A L T <5S+ 0 0 60 -4,-2.4 -3,-0.2 -5,-0.3 -4,-0.1 0.566 87.9 91.1-110.0 -13.2 -3.9 20.9 1.2 427 428 A S S > S+ 0 0 45 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.900 128.8 50.2 -57.6 -37.4 0.9 25.1 1.8 429 430 A F H > S+ 0 0 2 -202,-0.3 4,-1.4 2,-0.2 -1,-0.2 0.941 112.2 45.5 -63.9 -49.5 0.8 24.9 5.6 430 431 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.909 111.7 50.8 -62.6 -44.1 -1.1 21.7 5.6 431 432 A A H >X S+ 0 0 36 -4,-3.2 4,-1.5 1,-0.2 3,-0.9 0.890 105.0 57.2 -62.8 -39.9 1.1 20.0 3.0 432 433 A R H 3X S+ 0 0 27 -4,-1.9 4,-2.9 -5,-0.3 -1,-0.2 0.892 97.8 62.6 -58.3 -38.0 4.2 20.9 4.9 433 434 A Q H 3X S+ 0 0 1 -4,-1.4 4,-2.4 1,-0.2 -1,-0.3 0.837 100.9 53.5 -56.3 -33.3 2.8 19.0 7.9 434 435 A E H < S+ 0 0 103 -4,-1.5 3,-2.5 -3,-0.5 -2,-0.2 0.608 86.9 102.1-127.3 -15.9 10.9 13.2 8.3 440 441 A F T 3< S+ 0 0 41 -4,-3.3 -3,-0.1 1,-0.3 3,-0.1 0.830 94.8 40.8 -47.1 -41.2 11.1 15.3 11.6 441 442 A F T 3 S- 0 0 10 1,-0.3 -1,-0.3 -4,-0.3 2,-0.2 0.456 130.6 -73.9 -87.2 0.3 12.6 12.4 13.7 442 443 A G < - 0 0 14 -3,-2.5 -1,-0.3 -244,-0.0 3,-0.0 -0.643 66.7 -43.5 131.6 169.7 14.9 11.3 10.8 443 444 A D >> - 0 0 40 -2,-0.2 4,-2.5 1,-0.2 3,-0.7 -0.601 48.9-138.9 -71.8 119.5 15.0 9.6 7.5 444 445 A P H 3> S+ 0 0 42 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.841 100.6 61.3 -48.2 -38.7 12.8 6.4 7.8 445 446 A V H 3> S+ 0 0 86 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.940 114.2 32.7 -55.6 -49.7 15.3 4.4 5.8 446 447 A R H <> S+ 0 0 98 -3,-0.7 4,-2.2 2,-0.2 -1,-0.2 0.740 113.6 60.2 -82.1 -23.0 18.0 5.0 8.4 447 448 A M H X S+ 0 0 9 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.909 109.5 44.7 -68.3 -39.4 15.6 5.1 11.4 448 449 A Y H X S+ 0 0 93 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.895 112.3 50.2 -70.6 -39.8 14.6 1.5 10.4 449 450 A Q H X S+ 0 0 109 -4,-1.5 4,-2.1 -5,-0.3 -1,-0.2 0.890 110.8 51.8 -64.1 -36.7 18.2 0.4 9.9 450 451 A T H X S+ 0 0 39 -4,-2.2 4,-2.2 2,-0.2 5,-0.2 0.930 109.4 48.6 -63.9 -46.5 18.9 1.9 13.3 451 452 A L H X S+ 0 0 45 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.922 109.4 53.4 -60.6 -44.5 16.1 -0.0 15.0 452 453 A Y H < S+ 0 0 149 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.933 112.4 43.9 -55.8 -48.6 17.3 -3.3 13.3 453 454 A N H < S+ 0 0 121 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.838 118.2 41.1 -69.6 -34.1 20.8 -2.9 14.7 454 455 A V H < S+ 0 0 77 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.788 92.2 97.5 -86.6 -26.9 20.0 -1.8 18.2 455 456 A Y S < S- 0 0 111 -4,-2.3 2,-1.0 -5,-0.2 3,-0.1 -0.326 78.0-122.1 -66.1 140.1 17.0 -4.2 18.9 456 457 A N + 0 0 104 1,-0.2 4,-0.2 -2,-0.0 -1,-0.1 -0.735 38.5 167.3 -85.3 102.9 17.8 -7.4 20.7 457 458 A K >> + 0 0 60 -2,-1.0 4,-1.9 1,-0.2 3,-0.6 0.503 49.0 96.7 -93.7 -5.9 16.6 -10.1 18.3 458 459 A E H 3> S+ 0 0 79 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.852 75.1 57.8 -54.3 -44.2 18.3 -13.0 20.2 459 460 A P H 3> S+ 0 0 58 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.894 111.3 43.1 -56.2 -39.9 15.2 -14.2 22.1 460 461 A Y H <> S+ 0 0 115 -3,-0.6 4,-1.6 2,-0.2 -2,-0.2 0.875 113.7 49.9 -74.4 -39.0 13.2 -14.8 18.9 461 462 A K H X S+ 0 0 98 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.906 110.4 52.2 -66.1 -39.3 16.1 -16.4 17.1 462 463 A E H X S+ 0 0 84 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.885 105.2 53.8 -64.8 -39.4 16.6 -18.7 20.0 463 464 A R H X S+ 0 0 174 -4,-1.6 4,-1.9 -5,-0.2 -1,-0.2 0.885 111.5 46.5 -62.9 -37.5 13.0 -19.8 20.1 464 465 A I H X S+ 0 0 97 -4,-1.6 4,-2.2 2,-0.2 -2,-0.2 0.915 109.8 52.1 -71.1 -42.8 13.2 -20.8 16.5 465 466 A R H < S+ 0 0 115 -4,-2.5 4,-0.4 1,-0.2 -2,-0.2 0.912 111.0 49.5 -59.0 -40.1 16.5 -22.6 16.9 466 467 A A H >< S+ 0 0 45 -4,-2.4 3,-1.3 1,-0.2 4,-0.4 0.910 109.0 51.4 -64.7 -41.5 14.8 -24.5 19.8 467 468 A F H >< S+ 0 0 167 -4,-1.9 3,-0.7 1,-0.3 4,-0.3 0.851 106.5 55.8 -64.0 -33.3 11.8 -25.3 17.6 468 469 A L T 3X S+ 0 0 80 -4,-2.2 4,-2.0 1,-0.2 -1,-0.3 0.512 81.7 87.5 -78.2 -5.6 14.2 -26.6 14.9 469 470 A K H <> S+ 0 0 135 -3,-1.3 4,-1.4 -4,-0.4 -1,-0.2 0.917 88.0 52.0 -59.6 -40.9 15.8 -29.1 17.2 470 471 A E H <4 S+ 0 0 125 -3,-0.7 4,-0.4 -4,-0.4 -1,-0.2 0.816 106.2 55.6 -64.0 -30.7 13.1 -31.7 16.3 471 472 A S H >4 S+ 0 0 64 -4,-0.3 3,-1.1 -3,-0.2 -1,-0.2 0.944 109.8 43.6 -67.0 -48.2 13.9 -31.1 12.7 472 473 A L H >< S+ 0 0 103 -4,-2.0 3,-1.6 1,-0.2 -1,-0.2 0.702 97.3 76.4 -71.9 -19.2 17.6 -31.9 13.0 473 474 A K G >< S+ 0 0 96 -4,-1.4 3,-1.6 1,-0.3 -1,-0.2 0.712 76.2 77.1 -65.0 -18.9 16.9 -34.9 15.2 474 475 A V G < S+ 0 0 108 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.1 0.685 90.8 55.7 -65.7 -15.5 15.8 -36.9 12.1 475 476 A F G < 0 0 166 -3,-1.6 -1,-0.3 -4,-0.1 -2,-0.2 0.510 360.0 360.0 -94.1 -5.4 19.4 -37.3 11.2 476 477 A E < 0 0 187 -3,-1.6 -3,-0.0 -4,-0.2 0, 0.0 -0.301 360.0 360.0 -73.6 360.0 20.4 -38.9 14.5