==== 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 2YYI . 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 . 474 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21506.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 73.4 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 . 47 9.9 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 . 23 4.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 41.1 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 3 0 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 . 1 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 32 0, 0.0 135,-0.1 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 127.4 7.1 29.7 34.9 2 3 A R - 0 0 19 134,-0.1 2,-0.2 1,-0.1 46,-0.2 -0.333 360.0-139.5 -75.0 154.1 6.9 32.4 32.2 3 4 A T > - 0 0 40 1,-0.1 4,-1.7 -2,-0.1 5,-0.1 -0.675 29.9-108.7-104.9 165.2 3.7 34.3 31.2 4 5 A G H > S+ 0 0 1 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.891 119.1 56.3 -61.9 -38.8 3.0 35.1 27.5 5 6 A A H > S+ 0 0 69 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.880 105.6 50.7 -60.6 -39.3 3.7 38.7 28.1 6 7 A E H > S+ 0 0 103 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.881 110.5 49.4 -67.0 -37.6 7.2 37.9 29.4 7 8 A Y H X S+ 0 0 0 -4,-1.7 4,-2.0 2,-0.2 -2,-0.2 0.931 112.3 47.7 -65.8 -46.3 7.9 35.8 26.3 8 9 A I H X S+ 0 0 56 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.907 112.1 49.3 -61.9 -43.1 6.7 38.5 24.0 9 10 A E H X S+ 0 0 109 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.877 109.2 53.3 -64.9 -37.4 8.7 41.2 25.8 10 11 A A H X S+ 0 0 24 -4,-2.0 4,-2.9 2,-0.2 -1,-0.2 0.904 111.2 44.4 -64.9 -43.1 11.8 39.0 25.6 11 12 A L H < S+ 0 0 0 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.841 114.6 49.9 -70.2 -33.5 11.6 38.4 21.8 12 13 A K H < S+ 0 0 91 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.905 116.9 41.3 -70.0 -41.9 10.9 42.1 21.3 13 14 A T H < S+ 0 0 89 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.917 134.9 16.3 -71.7 -48.6 13.9 43.1 23.5 14 15 A R S < S- 0 0 129 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 -0.661 84.9-169.3-128.3 74.4 16.3 40.5 22.2 15 16 A P - 0 0 30 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.278 29.8-102.2 -66.4 147.7 14.9 39.2 18.9 16 17 A P - 0 0 3 0, 0.0 2,-2.7 0, 0.0 198,-0.2 -0.349 42.6 -99.4 -65.3 153.0 16.4 36.1 17.3 17 18 A N + 0 0 43 196,-2.5 203,-2.7 198,-0.1 2,-0.2 -0.371 64.2 167.0 -75.4 67.3 18.6 36.9 14.3 18 19 A L E -a 220 0A 3 -2,-2.7 7,-2.6 7,-0.4 2,-0.4 -0.569 21.7-164.7 -86.9 146.2 15.9 36.1 11.8 19 20 A W E -aB 221 24A 71 201,-2.3 203,-2.4 5,-0.2 2,-0.4 -0.991 4.0-173.9-128.8 135.3 16.0 37.0 8.1 20 21 A Y E > S- B 0 23A 31 3,-2.9 3,-1.5 -2,-0.4 203,-0.1 -0.981 71.2 -21.0-134.1 122.7 13.0 37.0 5.7 21 22 A K T 3 S- 0 0 159 -2,-0.4 -1,-0.1 201,-0.4 3,-0.1 0.901 129.4 -44.0 45.6 55.4 13.4 37.6 2.0 22 23 A G T 3 S+ 0 0 67 1,-0.2 2,-0.4 -3,-0.0 -1,-0.3 0.451 120.0 97.8 76.6 2.7 16.7 39.3 2.2 23 24 A E E < S-B 20 0A 145 -3,-1.5 -3,-2.9 0, 0.0 2,-0.2 -0.949 74.3-113.0-128.0 145.9 15.9 41.5 5.2 24 25 A K E -B 19 0A 145 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.489 29.1-127.3 -72.1 140.4 16.5 41.3 9.0 25 26 A V - 0 0 9 -7,-2.6 -7,-0.4 -2,-0.2 -1,-0.1 -0.817 25.5-175.4 -91.3 108.6 13.3 40.9 11.1 26 27 A E S S+ 0 0 172 -2,-0.8 -1,-0.2 1,-0.3 -2,-0.0 0.831 75.3 14.6 -74.7 -34.6 13.5 43.6 13.7 27 28 A D >> - 0 0 31 1,-0.1 4,-1.5 -12,-0.0 3,-1.4 -0.762 57.8-177.9-146.0 95.6 10.4 42.6 15.6 28 29 A P T 34 S+ 0 0 1 0, 0.0 10,-0.2 0, 0.0 6,-0.1 0.716 81.2 70.4 -66.5 -18.7 8.9 39.2 15.1 29 30 A T T 34 S+ 0 0 14 1,-0.2 10,-0.1 -21,-0.1 -17,-0.1 0.704 115.1 23.8 -72.5 -16.8 6.1 39.9 17.6 30 31 A T T <4 S+ 0 0 75 -3,-1.4 -1,-0.2 8,-0.0 6,-0.0 0.514 93.6 112.1-121.6 -13.0 4.6 42.3 15.1 31 32 A H S >X S- 0 0 51 -4,-1.5 4,-2.9 1,-0.1 3,-0.9 -0.436 71.9-127.2 -64.8 133.2 5.9 41.1 11.8 32 33 A P T 34 S+ 0 0 73 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.745 106.6 50.8 -53.6 -28.3 3.1 39.6 9.6 33 34 A V T 34 S+ 0 0 18 1,-0.1 4,-0.2 2,-0.1 193,-0.1 0.799 124.0 25.0 -82.0 -27.8 4.9 36.3 9.1 34 35 A F T <> S+ 0 0 1 -3,-0.9 4,-2.0 -7,-0.1 5,-0.2 0.637 94.9 85.8-112.9 -17.9 5.7 35.7 12.7 35 36 A R H X S+ 0 0 68 -4,-2.9 4,-2.0 1,-0.2 5,-0.2 0.813 89.2 56.3 -58.4 -31.1 3.2 37.4 14.9 36 37 A G H > S+ 0 0 12 -4,-0.3 4,-1.8 -5,-0.2 -1,-0.2 0.962 110.7 40.2 -65.9 -53.0 0.7 34.6 14.7 37 38 A I H > S+ 0 0 3 205,-0.3 4,-2.5 -4,-0.2 5,-0.2 0.822 112.9 57.1 -66.9 -29.9 3.0 31.8 16.0 38 39 A V H X S+ 0 0 2 -4,-2.0 4,-2.3 -10,-0.2 -1,-0.2 0.926 108.2 46.8 -66.3 -42.5 4.4 34.2 18.6 39 40 A R H X S+ 0 0 137 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.866 111.3 53.3 -65.9 -34.9 0.9 34.8 20.0 40 41 A T H X S+ 0 0 12 -4,-1.8 4,-1.4 200,-0.3 -2,-0.2 0.922 110.4 44.7 -66.5 -44.2 0.3 31.1 19.9 41 42 A M H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.904 111.2 55.2 -66.4 -38.8 3.5 30.3 22.0 42 43 A A H X S+ 0 0 5 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.881 105.4 52.8 -60.3 -38.0 2.5 33.2 24.3 43 44 A A H X S+ 0 0 55 -4,-1.9 4,-1.7 2,-0.2 -1,-0.2 0.838 105.1 54.6 -67.6 -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 0.912 110.2 46.5 -66.2 -41.4 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 0.921 109.9 53.5 -66.1 -43.1 2.8 30.1 28.4 46 47 A D H >< S+ 0 0 80 -4,-2.4 3,-2.0 1,-0.3 4,-0.3 0.841 97.3 65.7 -60.7 -33.4 -0.3 31.9 29.7 47 48 A L H >< S+ 0 0 20 -4,-1.7 3,-1.1 1,-0.3 6,-0.3 0.774 88.0 69.6 -60.2 -25.6 -2.1 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 0.679 102.6 44.4 -65.6 -17.8 0.5 27.7 32.8 49 50 A H T < S+ 0 0 63 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.394 83.6 112.4-107.4 -0.9 -1.1 30.3 35.0 50 51 A D S X> S- 0 0 34 -3,-1.1 4,-2.1 -4,-0.3 3,-1.5 -0.600 70.0-135.1 -73.3 127.5 -4.8 29.4 34.3 51 52 A P T 34 S+ 0 0 117 0, 0.0 4,-0.4 0, 0.0 -1,-0.2 0.833 103.2 59.6 -53.6 -32.6 -6.2 28.0 37.5 52 53 A R T 34 S+ 0 0 172 1,-0.2 -5,-0.0 2,-0.1 -2,-0.0 0.784 121.4 21.9 -66.5 -28.1 -7.8 25.1 35.6 53 54 A Y T X> S+ 0 0 63 -3,-1.5 4,-2.9 -6,-0.3 3,-1.2 0.466 89.7 100.6-121.8 -4.3 -4.4 23.9 34.3 54 55 A R H 3X S+ 0 0 71 -4,-2.1 4,-1.6 1,-0.3 -2,-0.1 0.862 87.2 50.0 -52.5 -40.2 -1.8 25.2 36.7 55 56 A E H 34 S+ 0 0 138 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.719 115.4 43.9 -73.3 -20.3 -1.5 21.8 38.5 56 57 A V H <4 S+ 0 0 54 -3,-1.2 -2,-0.2 1,-0.1 -1,-0.2 0.858 120.2 38.4 -88.9 -40.5 -1.2 20.0 35.1 57 58 A L H < S+ 0 0 5 -4,-2.9 11,-2.8 -10,-0.2 12,-0.3 0.578 119.6 30.7 -89.6 -12.5 1.3 22.3 33.5 58 59 A T E < -G 67 0B 1 -4,-1.6 2,-0.3 -5,-0.3 9,-0.2 -0.931 58.5-150.7-143.0 166.2 3.6 23.3 36.4 59 60 A Y E -G 66 0B 11 7,-2.1 7,-2.7 -2,-0.3 2,-0.4 -0.968 20.8-121.7-137.3 152.6 5.0 22.0 39.6 60 61 A E E +G 65 0B 108 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.764 29.3 171.9 -97.3 140.5 6.1 23.7 42.8 61 62 A E E > -G 64 0B 76 3,-2.7 3,-1.8 -2,-0.4 -2,-0.0 -0.841 67.4 -30.8-153.2 110.4 9.6 23.4 44.2 62 63 A E T 3 S- 0 0 177 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.897 126.6 -40.5 46.7 55.4 11.0 25.4 47.1 63 64 A G T 3 S+ 0 0 70 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.334 121.1 101.9 82.5 -8.6 8.9 28.5 46.5 64 65 A K E < -G 61 0B 139 -3,-1.8 -3,-2.7 2,-0.0 2,-0.5 -0.726 61.0-142.6-108.7 159.7 9.2 28.4 42.7 65 66 A R E -G 60 0B 49 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.987 23.4-173.6-122.2 121.1 6.9 27.2 40.0 66 67 A H E -G 59 0B 7 -7,-2.7 -7,-2.1 -2,-0.5 2,-0.1 -0.833 32.1 -96.8-116.9 154.5 8.4 25.4 37.0 67 68 A G E > -G 58 0B 1 66,-0.3 3,-2.1 -2,-0.3 4,-0.3 -0.426 35.0-122.9 -66.3 139.4 7.0 24.1 33.7 68 69 A M G > S+ 0 0 3 -11,-2.8 3,-1.8 1,-0.3 -10,-0.1 0.777 106.3 70.3 -55.0 -30.7 6.2 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 0.580 95.4 55.9 -67.4 -5.9 8.5 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 0.533 79.6 118.5 -98.8 -10.0 11.4 20.4 33.3 71 72 A L < - 0 0 17 -3,-1.8 11,-0.0 -4,-0.3 38,-0.0 -0.385 61.4-141.1 -63.1 122.7 10.4 17.9 35.9 72 73 A I - 0 0 47 -2,-0.2 2,-0.2 37,-0.0 -1,-0.1 -0.766 28.7-134.6 -83.8 108.1 12.9 15.1 36.5 73 74 A P + 0 0 2 0, 0.0 276,-0.8 0, 0.0 3,-0.1 -0.456 32.4 173.9 -69.9 133.0 10.5 12.1 36.9 74 75 A K + 0 0 146 -2,-0.2 2,-0.3 274,-0.1 269,-0.0 0.609 68.4 31.5-109.3 -21.6 11.2 9.8 39.8 75 76 A T S > S- 0 0 69 274,-0.1 4,-1.5 1,-0.1 3,-0.2 -0.847 84.4-107.7-132.3 168.2 8.1 7.6 39.5 76 77 A K H > S+ 0 0 95 -2,-0.3 4,-2.4 1,-0.2 5,-0.1 0.832 120.8 60.7 -65.1 -29.8 5.8 6.4 36.8 77 78 A E H > S+ 0 0 114 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.902 102.4 51.1 -63.3 -39.3 3.3 8.8 38.2 78 79 A D H > S+ 0 0 23 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.877 108.2 52.3 -64.7 -37.1 5.7 11.6 37.4 79 80 A L H X S+ 0 0 0 -4,-1.5 4,-2.5 2,-0.2 -2,-0.2 0.921 108.2 50.9 -63.5 -42.8 6.0 10.3 33.9 80 81 A K H X S+ 0 0 91 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.903 107.9 53.4 -60.6 -41.5 2.3 10.4 33.6 81 82 A R H X S+ 0 0 88 -4,-2.2 4,-1.6 2,-0.2 -1,-0.2 0.909 108.7 48.3 -60.4 -43.7 2.3 14.0 34.8 82 83 A R H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.925 111.6 51.6 -62.7 -42.5 4.8 14.9 32.1 83 84 A G H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.876 106.2 52.6 -61.7 -39.9 2.6 13.2 29.5 84 85 A Q H X S+ 0 0 84 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.840 109.7 49.6 -66.3 -32.5 -0.5 15.0 30.5 85 86 A A H X S+ 0 0 8 -4,-1.6 4,-2.3 2,-0.2 5,-0.3 0.903 109.1 51.4 -72.0 -41.6 1.2 18.3 30.2 86 87 A Y H X S+ 0 0 2 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.941 113.7 46.0 -57.9 -46.3 2.5 17.4 26.7 87 88 A K H X S+ 0 0 25 -4,-2.3 4,-2.7 2,-0.2 -2,-0.2 0.897 109.9 51.5 -64.8 -44.4 -1.0 16.4 25.7 88 89 A L H X S+ 0 0 27 -4,-2.3 4,-1.0 2,-0.2 -1,-0.2 0.925 113.6 44.7 -62.1 -44.0 -2.7 19.5 27.1 89 90 A W H >X S+ 0 0 13 -4,-2.3 3,-0.8 1,-0.2 4,-0.5 0.943 113.2 51.7 -64.7 -45.3 -0.3 21.8 25.3 90 91 A A H ><>S+ 0 0 8 -4,-2.4 5,-2.5 -5,-0.3 3,-1.5 0.907 103.1 57.9 -57.9 -44.1 -0.7 19.8 22.1 91 92 A D H ><5S+ 0 0 57 -4,-2.7 3,-1.5 1,-0.3 -1,-0.2 0.791 91.5 71.1 -58.9 -28.6 -4.5 19.9 22.1 92 93 A Q H <<5S+ 0 0 76 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.818 112.4 28.1 -58.5 -30.3 -4.4 23.7 22.1 93 94 A N T X<5S- 0 0 9 -3,-1.5 3,-2.3 -4,-0.5 -1,-0.3 0.004 114.5-106.5-122.2 28.6 -3.2 23.6 18.5 94 95 A L T < 5S- 0 0 60 -3,-1.5 -3,-0.2 1,-0.3 202,-0.1 0.770 72.9 -65.4 53.1 30.9 -4.8 20.3 17.4 95 96 A G T 3 - 0 0 6 -3,-0.4 3,-1.9 1,-0.1 4,-0.5 -0.407 59.5-106.7 -63.3 146.3 6.8 23.5 21.0 101 102 A P T 3> S+ 0 0 2 0, 0.0 4,-2.1 0, 0.0 3,-0.3 0.658 110.1 76.5 -49.7 -24.4 9.6 24.0 23.6 102 103 A D H 3> S+ 0 0 4 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.763 88.1 61.8 -63.7 -21.7 8.6 21.1 25.9 103 104 A Y H <> S+ 0 0 5 -3,-1.9 4,-1.0 2,-0.2 -1,-0.2 0.941 111.0 37.4 -66.2 -48.0 10.0 18.7 23.3 104 105 A L H > S+ 0 0 8 -4,-0.5 4,-2.7 -3,-0.3 5,-0.2 0.780 110.0 60.6 -76.4 -26.8 13.5 20.2 23.8 105 106 A N H X S+ 0 0 2 -4,-2.1 4,-2.7 1,-0.2 -1,-0.2 0.876 102.1 55.2 -66.6 -32.8 13.0 20.7 27.5 106 107 A A H X S+ 0 0 0 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.897 109.1 47.8 -63.4 -39.7 12.5 16.9 27.7 107 108 A V H X S+ 0 0 1 -4,-1.0 4,-2.6 2,-0.2 -2,-0.2 0.955 114.6 43.3 -65.2 -52.5 15.9 16.6 26.0 108 109 A V H X S+ 0 0 2 -4,-2.7 4,-2.5 2,-0.2 -2,-0.2 0.862 111.3 55.8 -64.0 -36.0 17.7 19.0 28.3 109 110 A M H X S+ 0 0 0 -4,-2.7 4,-2.5 -40,-0.2 -1,-0.2 0.948 111.6 43.5 -60.2 -48.6 16.0 17.6 31.4 110 111 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.899 111.2 54.3 -64.3 -41.9 17.4 14.1 30.5 111 112 A Y H < S+ 0 0 2 -4,-2.6 -1,-0.2 1,-0.2 7,-0.2 0.920 112.2 45.4 -57.3 -43.9 20.8 15.5 29.6 112 113 A A H >< S+ 0 0 10 -4,-2.5 3,-1.6 1,-0.2 -2,-0.2 0.909 111.4 49.6 -68.1 -44.9 20.9 17.1 33.1 113 114 A A H 3< S+ 0 0 31 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.864 121.0 37.6 -62.4 -34.5 19.7 14.0 35.0 114 115 A S T >< S+ 0 0 0 -4,-2.3 3,-2.4 -5,-0.2 -1,-0.3 -0.014 79.9 135.6-104.5 28.0 22.3 12.0 33.1 115 116 A A G X + 0 0 1 -3,-1.6 3,-1.9 1,-0.3 -1,-0.2 0.735 55.9 73.6 -48.8 -33.1 24.9 14.8 33.2 116 117 A D G > S+ 0 0 112 1,-0.3 3,-1.9 -3,-0.3 -1,-0.3 0.789 82.7 73.7 -54.4 -26.6 27.8 12.5 34.2 117 118 A Y G < S+ 0 0 25 -3,-2.4 -1,-0.3 1,-0.3 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78.8 163.6 -75.1 -33.6 -14.0 15.7 1.5 379 381 A A G >< S- 0 0 65 -4,-2.3 3,-2.0 -5,-0.3 4,-0.2 -0.178 73.7 -2.4 49.4-134.4 -13.4 15.5 -2.3 380 382 A S G >> S+ 0 0 83 1,-0.3 3,-1.5 2,-0.2 4,-0.7 0.685 123.0 75.2 -61.0 -17.9 -14.4 18.7 -4.1 381 383 A G G <4 S+ 0 0 4 -3,-2.1 3,-0.4 1,-0.3 -1,-0.3 0.807 86.0 65.9 -64.0 -25.3 -15.6 20.2 -0.8 382 384 A L G <4 S+ 0 0 4 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.635 110.3 32.9 -72.2 -14.9 -11.9 20.7 0.1 383 385 A I T <4 S+ 0 0 117 -3,-1.5 2,-1.5 -4,-0.2 -1,-0.2 0.338 92.5 92.3-120.3 3.2 -11.3 23.2 -2.7 384 386 A T < + 0 0 54 -4,-0.7 -1,-0.1 -3,-0.4 33,-0.1 -0.674 56.9 150.7 -95.7 77.8 -14.8 24.8 -2.8 385 387 A L - 0 0 33 -2,-1.5 -1,-0.1 32,-0.1 -3,-0.0 -0.655 22.8-179.6-117.4 74.6 -13.5 27.4 -0.4 386 388 A P - 0 0 21 0, 0.0 2,-0.1 0, 0.0 32,-0.0 -0.316 32.9-111.0 -66.8 162.2 -15.2 30.8 -0.6 387 389 A S >> - 0 0 18 1,-0.1 4,-1.4 31,-0.0 3,-1.0 -0.429 20.4-109.8 -90.1 165.8 -13.9 33.4 1.8 388 390 A E H 3> S+ 0 0 32 1,-0.3 4,-1.6 2,-0.2 5,-0.1 0.833 122.9 63.5 -61.2 -28.1 -15.6 35.0 4.8 389 391 A K H 34 S+ 0 0 133 1,-0.2 4,-0.5 2,-0.2 -1,-0.3 0.800 97.6 53.1 -66.0 -29.7 -15.6 38.0 2.5 390 392 A D H X4 S+ 0 0 79 -3,-1.0 3,-0.5 2,-0.2 -1,-0.2 0.879 108.2 49.4 -72.9 -37.7 -17.8 36.2 0.0 391 393 A F H 3< S+ 0 0 16 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.819 112.8 48.3 -68.9 -29.2 -20.3 35.4 2.7 392 394 A K T 3< S+ 0 0 149 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.552 106.7 77.2 -85.8 -9.3 -20.2 39.1 3.7 393 395 A G S X S- 0 0 25 -3,-0.5 3,-1.9 -4,-0.5 -3,-0.1 -0.192 104.0 -77.4 -92.8-174.0 -20.6 40.2 0.1 394 396 A P T 3 S+ 0 0 127 0, 0.0 4,-0.2 0, 0.0 -4,-0.1 0.766 127.1 51.5 -53.2 -34.8 -23.5 40.4 -2.4 395 397 A L T >> S+ 0 0 106 -5,-0.2 4,-2.2 1,-0.2 3,-0.7 0.419 77.0 106.4 -88.1 2.9 -23.6 36.7 -3.1 396 398 A G H <> S+ 0 0 2 -3,-1.9 4,-2.1 1,-0.2 5,-0.2 0.900 76.5 52.7 -45.9 -53.1 -23.7 35.7 0.6 397 399 A P H 3> S+ 0 0 90 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.848 109.5 49.6 -53.9 -38.6 -27.4 34.7 0.4 398 400 A F H X> S+ 0 0 121 -3,-0.7 4,-2.7 -4,-0.2 3,-0.7 0.902 109.8 50.8 -68.3 -42.1 -26.7 32.4 -2.5 399 401 A L H 3X S+ 0 0 34 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.854 103.2 58.8 -65.0 -34.6 -23.8 30.7 -0.7 400 402 A E H 3< S+ 0 0 79 -4,-2.1 10,-0.4 -5,-0.2 -1,-0.2 0.772 113.3 40.9 -66.7 -21.9 -25.9 30.1 2.3 401 403 A K H X< S+ 0 0 136 -4,-0.7 3,-0.6 -3,-0.7 -2,-0.2 0.903 120.3 38.9 -89.1 -48.9 -28.1 28.1 0.1 402 404 A F H 3< S+ 0 0 138 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.688 119.9 42.7 -79.0 -20.2 -25.6 26.2 -2.1 403 405 A L T 3< S+ 0 0 20 -4,-2.3 -1,-0.2 -5,-0.2 -3,-0.1 0.218 81.9 115.1-113.1 16.4 -23.0 25.4 0.5 404 406 A Q < - 0 0 107 -3,-0.6 5,-0.2 -4,-0.1 2,-0.2 -0.334 54.6-145.4 -73.2 167.1 -25.2 24.4 3.4 405 407 A G B > -L 408 0E 15 3,-3.1 2,-1.0 -2,-0.0 3,-0.9 -0.482 40.5 -55.4-120.4-166.5 -24.7 20.8 4.4 406 408 A A T 3 S- 0 0 56 -99,-2.8 -97,-0.2 1,-0.3 3,-0.1 -0.680 126.0 -21.5 -76.0 105.3 -27.0 18.0 5.8 407 409 A A T 3 S+ 0 0 115 -2,-1.0 2,-0.4 1,-0.2 -1,-0.3 0.802 120.0 112.3 61.5 32.1 -28.3 19.8 8.8 408 410 A L B < -L 405 0E 41 -3,-0.9 -3,-3.1 -101,-0.2 -1,-0.2 -0.998 68.7-121.0-137.0 131.3 -25.3 22.2 8.8 409 411 A E > - 0 0 71 -2,-0.4 4,-2.5 -5,-0.2 5,-0.2 -0.367 27.2-117.0 -69.3 149.9 -25.4 25.9 8.1 410 412 A A H > S+ 0 0 1 -10,-0.4 4,-2.8 1,-0.2 5,-0.3 0.870 112.4 50.6 -55.8 -44.9 -23.2 27.1 5.1 411 413 A K H > S+ 0 0 98 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 113.1 46.9 -63.1 -39.3 -20.9 29.3 7.2 412 414 A E H > S+ 0 0 118 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.900 112.2 51.6 -67.3 -40.3 -20.2 26.4 9.6 413 415 A R H X S+ 0 0 29 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.936 112.7 43.1 -62.4 -48.7 -19.7 24.1 6.6 414 416 A V H X S+ 0 0 0 -4,-2.8 4,-2.4 2,-0.2 5,-0.2 0.866 110.7 56.2 -68.2 -33.3 -17.2 26.3 4.9 415 417 A A H X S+ 0 0 37 -4,-2.0 4,-1.6 -5,-0.3 -1,-0.2 0.930 110.8 46.3 -61.4 -42.5 -15.4 27.0 8.2 416 418 A L H X S+ 0 0 23 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.924 114.0 45.0 -65.6 -48.4 -15.0 23.2 8.7 417 419 A F H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.818 109.0 57.0 -68.7 -28.6 -13.8 22.6 5.1 418 420 A R H X S+ 0 0 21 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.888 110.2 46.3 -66.0 -37.9 -11.4 25.5 5.4 419 421 A L H X S+ 0 0 36 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.941 112.0 49.0 -68.5 -46.9 -10.0 23.8 8.4 420 422 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 1,-0.2 5,-0.3 0.900 113.3 48.5 -59.1 -40.9 -9.8 20.4 6.7 421 423 A W H >X>S+ 0 0 50 -4,-2.6 4,-2.3 1,-0.2 5,-1.9 0.927 109.5 51.4 -64.8 -44.2 -8.1 22.1 3.8 422 424 A D H 3<5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.757 109.2 52.4 -65.8 -22.7 -5.6 23.9 6.1 423 425 A M H 3<5S+ 0 0 0 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.578 131.1 8.2 -87.5 -9.9 -4.8 20.6 7.7 424 426 A T H <<5S+ 0 0 0 -3,-1.2 -2,-0.2 -4,-0.6 -3,-0.2 0.676 130.3 28.5-136.3 -45.3 -4.1 18.9 4.4 425 427 A L T <5S+ 0 0 61 -4,-2.3 -3,-0.2 -5,-0.3 -4,-0.1 0.570 88.0 91.3-109.4 -13.7 -3.9 20.9 1.2 426 428 A S S > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.899 128.4 50.9 -58.2 -37.1 0.9 25.1 1.9 428 430 A F H > S+ 0 0 1 -202,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.942 112.0 45.4 -63.6 -48.7 0.8 24.9 5.6 429 431 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.901 111.9 50.2 -63.8 -43.2 -1.1 21.6 5.6 430 432 A A H >X S+ 0 0 37 -4,-3.1 4,-1.5 1,-0.2 3,-0.9 0.894 105.5 57.3 -64.6 -39.2 1.1 19.9 3.0 431 433 A R H 3X S+ 0 0 26 -4,-2.0 4,-2.9 -5,-0.3 -1,-0.2 0.904 97.9 62.5 -57.6 -39.8 4.2 20.9 4.9 432 434 A Q H 3X S+ 0 0 1 -4,-1.5 4,-2.5 1,-0.2 -1,-0.3 0.837 100.7 53.9 -54.7 -34.2 2.8 19.0 7.9 433 435 A E H < S+ 0 0 101 -4,-1.5 3,-1.8 -3,-0.4 -2,-0.2 0.585 87.6 101.4-128.1 -12.9 11.0 13.3 8.4 439 441 A F T 3< S+ 0 0 35 -4,-3.3 -3,-0.1 1,-0.3 3,-0.1 0.830 95.7 40.5 -50.6 -37.1 11.1 15.3 11.6 440 442 A F T 3 S- 0 0 34 1,-0.3 -1,-0.3 -4,-0.3 2,-0.2 0.546 130.9 -75.3 -88.5 -5.9 12.6 12.4 13.7 441 443 A G < - 0 0 28 -3,-1.8 -1,-0.3 4,-0.0 3,-0.0 -0.779 65.9 -43.4 138.0 176.7 14.9 11.3 10.9 442 444 A D >> - 0 0 42 -2,-0.2 4,-2.7 1,-0.1 3,-0.7 -0.697 47.6-139.4 -79.8 120.1 15.0 9.6 7.6 443 445 A P H 3> S+ 0 0 41 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.838 100.6 60.4 -47.4 -39.5 12.8 6.4 7.8 444 446 A V H 3> S+ 0 0 88 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.935 114.5 33.4 -56.4 -48.5 15.4 4.4 5.8 445 447 A R H <> S+ 0 0 148 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.803 114.5 58.4 -80.2 -28.6 18.1 5.1 8.5 446 448 A M H X S+ 0 0 19 -4,-2.7 4,-2.3 2,-0.2 -2,-0.2 0.898 109.3 45.9 -66.1 -39.1 15.7 5.0 11.4 447 449 A Y H X S+ 0 0 92 -4,-2.7 4,-2.4 -5,-0.3 -1,-0.2 0.882 111.6 50.9 -71.1 -37.0 14.6 1.5 10.4 448 450 A Q H X S+ 0 0 113 -4,-1.4 4,-2.1 -5,-0.3 -2,-0.2 0.897 110.8 50.4 -65.6 -37.3 18.2 0.4 10.0 449 451 A T H X S+ 0 0 69 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.927 109.3 50.3 -65.3 -44.4 19.0 1.8 13.4 450 452 A L H X S+ 0 0 45 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.924 108.8 52.6 -60.2 -44.4 16.1 -0.1 14.9 451 453 A Y H < S+ 0 0 150 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.935 112.8 44.4 -56.7 -47.5 17.2 -3.3 13.3 452 454 A N H < S+ 0 0 115 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.838 117.9 40.8 -70.5 -33.0 20.7 -2.9 14.8 453 455 A V H < S+ 0 0 76 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.783 92.0 98.0 -87.4 -26.4 19.8 -1.8 18.3 454 456 A Y S < S- 0 0 111 -4,-2.3 2,-1.1 -5,-0.3 3,-0.1 -0.343 77.6-123.1 -66.0 138.7 16.9 -4.2 18.9 455 457 A N + 0 0 103 1,-0.2 4,-0.2 -2,-0.1 -1,-0.1 -0.717 38.4 167.2 -84.6 101.7 17.6 -7.4 20.8 456 458 A K >> + 0 0 58 -2,-1.1 4,-1.9 1,-0.2 3,-0.7 0.507 49.0 96.5 -92.6 -6.2 16.5 -10.1 18.4 457 459 A E H 3> S+ 0 0 79 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.860 74.6 58.5 -54.3 -44.8 18.1 -13.0 20.2 458 460 A P H 3> S+ 0 0 56 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.875 111.5 42.2 -55.2 -38.2 15.1 -14.2 22.2 459 461 A Y H <> S+ 0 0 111 -3,-0.7 4,-1.7 2,-0.2 -2,-0.2 0.867 113.3 51.0 -77.8 -38.5 13.1 -14.8 19.0 460 462 A K H X S+ 0 0 97 -4,-1.9 4,-2.5 1,-0.2 -1,-0.2 0.906 110.7 51.3 -65.2 -39.0 16.0 -16.4 17.1 461 463 A E H X S+ 0 0 87 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.885 105.7 53.6 -65.8 -39.5 16.5 -18.7 20.1 462 464 A R H X S+ 0 0 171 -4,-1.5 4,-2.0 -5,-0.2 -1,-0.2 0.891 111.7 46.3 -63.0 -37.5 12.9 -19.8 20.2 463 465 A I H X S+ 0 0 97 -4,-1.7 4,-2.3 2,-0.2 -2,-0.2 0.925 109.9 52.1 -71.0 -43.3 13.1 -20.8 16.5 464 466 A R H < S+ 0 0 117 -4,-2.5 4,-0.3 1,-0.2 -2,-0.2 0.903 111.5 49.1 -58.3 -39.6 16.4 -22.6 17.0 465 467 A A H >< S+ 0 0 43 -4,-2.4 3,-1.3 1,-0.2 4,-0.4 0.908 109.1 51.3 -65.7 -41.8 14.8 -24.5 19.8 466 468 A F H >< S+ 0 0 164 -4,-2.0 3,-0.7 1,-0.3 4,-0.3 0.855 106.4 56.2 -63.8 -33.7 11.8 -25.3 17.6 467 469 A L T 3X S+ 0 0 80 -4,-2.3 4,-2.0 1,-0.2 -1,-0.3 0.518 81.6 88.1 -77.2 -6.0 14.1 -26.6 14.9 468 470 A K H <> S+ 0 0 131 -3,-1.3 4,-1.3 -4,-0.3 -1,-0.2 0.917 87.8 51.1 -58.3 -42.5 15.7 -29.1 17.3 469 471 A E H <4 S+ 0 0 130 -3,-0.7 4,-0.4 -4,-0.4 -1,-0.2 0.808 106.6 56.2 -64.2 -29.8 13.0 -31.7 16.4 470 472 A S H >4 S+ 0 0 62 -4,-0.3 3,-1.1 -3,-0.3 -1,-0.2 0.944 109.5 43.5 -67.2 -48.0 13.8 -31.0 12.7 471 473 A L H >< S+ 0 0 99 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.682 98.2 75.0 -72.8 -17.6 17.5 -31.9 13.0 472 474 A K G >< S+ 0 0 92 -4,-1.3 3,-1.7 1,-0.3 -1,-0.2 0.688 75.5 78.1 -69.6 -16.4 16.8 -34.9 15.2 473 475 A V G < S+ 0 0 109 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.1 0.679 91.5 55.4 -65.7 -14.7 15.6 -36.9 12.1 474 476 A F G < 0 0 168 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.510 360.0 360.0 -94.9 -6.1 19.3 -37.3 11.3 475 477 A E < 0 0 187 -3,-1.7 -3,-0.0 -4,-0.2 0, 0.0 -0.506 360.0 360.0 -75.2 360.0 20.2 -38.9 14.6