==== 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 2YYL . 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) . 21700.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 348 73.1 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 . 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 . 22 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 61 12.8 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 0 0 1 0 0 1 2 2 1 1 2 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 35 0, 0.0 135,-0.1 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 126.3 7.0 29.7 34.9 2 3 A R - 0 0 18 134,-0.1 2,-0.2 1,-0.1 46,-0.2 -0.293 360.0-138.6 -72.3 153.5 6.8 32.3 32.2 3 4 A T > - 0 0 40 1,-0.1 4,-1.8 45,-0.1 5,-0.1 -0.686 28.1-110.9-104.6 164.1 3.7 34.3 31.2 4 5 A G H > S+ 0 0 1 -2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.907 118.9 55.8 -62.0 -40.2 2.9 35.0 27.6 5 6 A A H > S+ 0 0 69 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.895 106.0 50.5 -58.9 -41.6 3.6 38.7 28.1 6 7 A E H > S+ 0 0 99 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.885 111.1 48.6 -65.0 -38.9 7.1 37.9 29.4 7 8 A Y H X S+ 0 0 0 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.933 112.1 48.6 -66.0 -45.7 7.9 35.8 26.4 8 9 A I H X S+ 0 0 60 -4,-2.7 4,-2.0 1,-0.2 -2,-0.2 0.903 112.0 48.7 -61.5 -42.4 6.6 38.5 24.0 9 10 A E H X S+ 0 0 108 -4,-2.4 4,-2.7 -5,-0.2 -1,-0.2 0.872 109.0 54.0 -66.6 -36.4 8.7 41.2 25.7 10 11 A A H X S+ 0 0 18 -4,-1.9 4,-2.8 2,-0.2 -1,-0.2 0.900 111.0 44.4 -64.8 -42.6 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 0.862 114.7 49.5 -70.2 -35.5 11.5 38.4 21.9 12 13 A K H < S+ 0 0 107 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.915 117.3 40.9 -68.4 -42.6 10.8 42.1 21.3 13 14 A T H < S+ 0 0 97 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.914 135.1 16.0 -72.1 -47.5 13.8 43.2 23.4 14 15 A R S < S- 0 0 48 -4,-2.8 -1,-0.2 -5,-0.2 -2,-0.2 -0.636 85.1-171.7-129.4 72.9 16.3 40.6 22.2 15 16 A P - 0 0 30 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.280 30.3-101.3 -67.4 149.4 14.9 39.1 19.0 16 17 A P - 0 0 3 0, 0.0 2,-2.7 0, 0.0 199,-0.3 -0.336 42.8 -99.2 -65.8 152.8 16.5 36.1 17.3 17 18 A N + 0 0 43 197,-2.5 204,-2.7 199,-0.1 2,-0.2 -0.371 64.3 166.6 -75.2 67.5 18.7 37.0 14.3 18 19 A L E -a 221 0A 3 -2,-2.7 7,-2.6 7,-0.4 2,-0.4 -0.561 21.6-164.4 -87.0 147.1 16.0 36.1 11.8 19 20 A W E -aB 222 24A 71 202,-2.5 204,-2.4 5,-0.2 2,-0.4 -0.991 4.3-174.0-129.6 136.6 16.0 37.0 8.1 20 21 A Y E > S- B 0 23A 30 3,-2.9 3,-1.4 -2,-0.4 204,-0.1 -0.977 71.0 -20.3-135.5 121.9 13.0 36.9 5.7 21 22 A K T 3 S- 0 0 148 202,-0.5 -1,-0.1 -2,-0.4 3,-0.1 0.921 128.9 -44.4 46.5 58.6 13.4 37.6 2.0 22 23 A G T 3 S+ 0 0 69 1,-0.1 2,-0.4 -3,-0.0 -1,-0.3 0.430 120.0 97.7 73.1 1.6 16.7 39.4 2.2 23 24 A E E < S-B 20 0A 144 -3,-1.4 -3,-2.9 0, 0.0 2,-0.2 -0.945 74.2-113.8-126.8 145.6 15.8 41.6 5.2 24 25 A K E -B 19 0A 145 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.492 29.0-127.0 -72.4 140.5 16.5 41.3 8.9 25 26 A V - 0 0 10 -7,-2.6 -7,-0.4 -2,-0.2 -1,-0.1 -0.813 25.5-175.6 -91.3 109.0 13.4 40.9 11.1 26 27 A E S S+ 0 0 173 -2,-0.8 -1,-0.2 1,-0.3 -2,-0.0 0.808 75.3 15.6 -76.2 -31.7 13.5 43.6 13.7 27 28 A D >> - 0 0 30 1,-0.1 4,-1.6 -12,-0.0 3,-1.5 -0.755 57.3-177.2-147.6 95.8 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 0.715 81.7 70.4 -65.8 -19.1 9.0 39.1 15.2 29 30 A T T 34 S+ 0 0 20 1,-0.2 10,-0.1 -21,-0.1 -17,-0.1 0.696 115.5 22.7 -72.4 -16.6 6.1 39.9 17.6 30 31 A T T <4 S+ 0 0 75 -3,-1.5 -1,-0.2 8,-0.0 6,-0.0 0.512 92.3 114.3-122.9 -14.2 4.6 42.3 15.0 31 32 A H S >X S- 0 0 53 -4,-1.6 4,-3.0 1,-0.1 3,-0.9 -0.406 71.6-126.3 -62.2 133.1 6.0 41.0 11.7 32 33 A P T 34 S+ 0 0 74 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.776 107.5 49.6 -50.5 -33.4 3.2 39.7 9.5 33 34 A V T 34 S+ 0 0 19 1,-0.1 4,-0.2 2,-0.1 194,-0.1 0.785 123.9 25.6 -80.8 -26.8 5.0 36.3 9.1 34 35 A F T <> S+ 0 0 1 -3,-0.9 4,-2.1 -7,-0.1 5,-0.2 0.655 94.0 85.6-113.1 -20.6 5.7 35.7 12.7 35 36 A R H X S+ 0 0 74 -4,-3.0 4,-2.0 1,-0.2 5,-0.2 0.827 89.8 56.9 -55.2 -32.7 3.2 37.5 14.9 36 37 A G H > S+ 0 0 8 -4,-0.3 4,-1.8 -5,-0.2 -1,-0.2 0.958 110.0 39.9 -64.5 -53.1 0.8 34.6 14.7 37 38 A I H > S+ 0 0 3 206,-0.3 4,-2.5 -4,-0.2 5,-0.2 0.836 113.8 56.2 -66.6 -31.2 3.0 31.8 16.0 38 39 A V H X S+ 0 0 2 -4,-2.1 4,-2.4 -10,-0.2 -1,-0.2 0.919 107.6 48.4 -65.0 -42.1 4.4 34.2 18.6 39 40 A R H X S+ 0 0 139 -4,-2.0 4,-1.8 -5,-0.2 -1,-0.2 0.863 111.4 51.9 -64.8 -35.8 0.9 34.8 19.9 40 41 A T H X S+ 0 0 11 -4,-1.8 4,-1.4 201,-0.3 -2,-0.2 0.909 110.1 45.8 -68.9 -43.4 0.4 31.1 19.9 41 42 A M H X S+ 0 0 0 -4,-2.5 4,-2.0 1,-0.2 3,-0.2 0.908 110.4 55.5 -66.1 -40.1 3.5 30.3 22.0 42 43 A A H X S+ 0 0 5 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.899 104.9 53.2 -58.3 -40.3 2.5 33.1 24.3 43 44 A A H X S+ 0 0 55 -4,-1.8 4,-1.7 1,-0.2 -1,-0.2 0.844 105.0 54.3 -64.9 -33.9 -0.9 31.5 24.8 44 45 A L H X S+ 0 0 4 -4,-1.4 4,-0.6 -3,-0.2 -1,-0.2 0.920 110.4 46.4 -66.2 -41.9 0.8 28.2 25.8 45 46 A Y H >< S+ 0 0 1 -4,-2.0 3,-1.2 1,-0.2 4,-0.3 0.913 110.2 53.3 -65.5 -42.1 2.8 30.0 28.4 46 47 A D H >< S+ 0 0 80 -4,-2.5 3,-1.9 1,-0.3 4,-0.3 0.835 97.8 65.5 -62.4 -31.8 -0.3 31.8 29.7 47 48 A L H >< S+ 0 0 20 -4,-1.7 3,-1.2 1,-0.3 6,-0.3 0.776 87.7 69.8 -61.5 -25.9 -2.1 28.5 30.1 48 49 A Q T << S+ 0 0 5 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.673 101.8 45.9 -65.6 -16.7 0.4 27.6 32.8 49 50 A H T < S+ 0 0 61 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.409 82.4 112.9-106.9 -0.8 -1.2 30.3 35.0 50 51 A D S X> S- 0 0 37 -3,-1.2 4,-2.1 -4,-0.3 3,-1.6 -0.598 70.1-134.0 -73.6 126.8 -4.8 29.3 34.3 51 52 A P T 34 S+ 0 0 108 0, 0.0 4,-0.5 0, 0.0 -1,-0.1 0.855 104.0 57.8 -48.2 -40.9 -6.3 27.9 37.6 52 53 A R T 34 S+ 0 0 177 1,-0.2 -5,-0.0 2,-0.1 4,-0.0 0.765 121.2 24.4 -62.9 -28.0 -7.8 25.0 35.7 53 54 A Y T X> S+ 0 0 62 -3,-1.6 4,-3.0 -6,-0.3 3,-1.1 0.490 88.6 99.3-119.7 -5.5 -4.4 23.9 34.4 54 55 A R H 3X S+ 0 0 79 -4,-2.1 4,-1.6 1,-0.3 -2,-0.1 0.867 88.6 49.3 -51.2 -41.7 -1.7 25.2 36.8 55 56 A E H 34 S+ 0 0 135 -4,-0.5 -1,-0.3 1,-0.2 -2,-0.1 0.740 115.6 44.3 -71.8 -22.4 -1.5 21.8 38.5 56 57 A V H <4 S+ 0 0 53 -3,-1.1 -2,-0.2 1,-0.1 -1,-0.2 0.866 120.6 36.9 -87.3 -40.4 -1.2 20.0 35.1 57 58 A L H < S+ 0 0 5 -4,-3.0 11,-2.8 -10,-0.2 2,-0.3 0.560 119.5 33.2 -91.6 -10.9 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 -0.952 56.9-155.0-143.8 163.4 3.6 23.3 36.4 59 60 A Y E -G 66 0B 9 7,-2.1 7,-2.6 -2,-0.3 2,-0.4 -0.963 21.4-122.4-136.3 152.7 5.1 22.0 39.6 60 61 A E E +G 65 0B 127 -2,-0.3 2,-0.3 5,-0.2 5,-0.3 -0.784 29.7 171.3 -99.3 141.5 6.3 23.7 42.8 61 62 A E E > -G 64 0B 75 3,-3.2 3,-2.1 -2,-0.4 -2,-0.0 -0.895 66.6 -24.5-153.1 117.4 9.8 23.3 44.1 62 63 A E T 3 S- 0 0 182 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.880 128.3 -43.1 47.3 50.8 11.5 25.2 46.9 63 64 A G T 3 S+ 0 0 67 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.330 122.5 98.9 83.3 -8.1 9.2 28.2 46.5 64 65 A K E < -G 61 0B 137 -3,-2.1 -3,-3.2 2,-0.0 2,-0.5 -0.733 61.7-142.8-110.9 160.8 9.4 28.3 42.7 65 66 A R E -G 60 0B 63 -2,-0.3 2,-0.3 -5,-0.3 -5,-0.2 -0.991 23.1-173.7-124.8 123.2 6.9 27.0 40.1 66 67 A H E -G 59 0B 8 -7,-2.6 -7,-2.1 -2,-0.5 2,-0.1 -0.793 33.1 -91.8-116.8 159.1 8.4 25.4 37.0 67 68 A G E > -G 58 0B 1 66,-0.3 3,-2.2 -2,-0.3 4,-0.3 -0.447 37.5-121.2 -67.9 139.8 7.0 24.1 33.7 68 69 A M G > S+ 0 0 3 -11,-2.8 3,-1.9 1,-0.3 -10,-0.1 0.780 106.8 70.8 -52.9 -32.4 6.2 20.4 33.9 69 70 A S G 3 S+ 0 0 9 -12,-0.3 -1,-0.3 1,-0.3 40,-0.2 0.585 95.4 56.2 -65.9 -5.6 8.5 19.6 30.9 70 71 A F G < S+ 0 0 0 -3,-2.2 -1,-0.3 63,-0.1 2,-0.2 0.542 79.2 118.5 -98.9 -10.1 11.4 20.4 33.2 71 72 A L < - 0 0 15 -3,-1.9 11,-0.0 -4,-0.3 38,-0.0 -0.383 61.3-141.2 -64.0 122.6 10.4 17.8 35.9 72 73 A I - 0 0 45 -2,-0.2 2,-0.2 37,-0.0 -1,-0.1 -0.766 29.0-135.2 -83.6 107.0 13.0 15.1 36.5 73 74 A P + 0 0 2 0, 0.0 277,-0.8 0, 0.0 3,-0.1 -0.458 32.3 174.0 -69.4 131.4 10.6 12.1 36.9 74 75 A K + 0 0 146 -2,-0.2 2,-0.3 275,-0.1 270,-0.0 0.600 68.1 31.9-108.8 -20.1 11.3 9.8 39.8 75 76 A T S > S- 0 0 68 275,-0.1 4,-1.6 1,-0.1 3,-0.2 -0.853 84.1-108.5-132.8 168.1 8.2 7.6 39.5 76 77 A K H > S+ 0 0 100 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.828 121.3 61.3 -65.6 -28.5 5.8 6.4 36.8 77 78 A E H > S+ 0 0 109 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.899 102.6 50.2 -63.7 -38.8 3.3 8.8 38.3 78 79 A D H > S+ 0 0 24 -3,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.880 108.2 52.8 -66.4 -37.9 5.8 11.6 37.4 79 80 A L H X S+ 0 0 0 -4,-1.6 4,-2.4 1,-0.2 -2,-0.2 0.918 107.6 51.7 -62.1 -43.0 6.1 10.3 33.9 80 81 A K H X S+ 0 0 90 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.904 107.3 53.2 -60.0 -41.8 2.3 10.4 33.6 81 82 A R H X S+ 0 0 90 -4,-2.0 4,-1.7 2,-0.2 -1,-0.2 0.917 108.6 48.6 -60.6 -44.0 2.3 14.0 34.7 82 83 A R H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.921 111.3 52.0 -61.8 -42.4 4.8 14.9 32.1 83 84 A G H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.881 106.9 51.4 -61.5 -40.1 2.7 13.1 29.5 84 85 A Q H X S+ 0 0 83 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.836 110.0 49.8 -67.4 -32.8 -0.5 15.0 30.5 85 86 A A H X S+ 0 0 8 -4,-1.7 4,-2.2 2,-0.2 5,-0.3 0.906 109.8 50.8 -71.3 -41.9 1.3 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 0.938 114.1 46.0 -57.5 -47.0 2.6 17.3 26.7 87 88 A K H X S+ 0 0 24 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.905 109.7 51.4 -64.3 -45.7 -1.0 16.4 25.7 88 89 A L H X S+ 0 0 26 -4,-2.4 4,-1.0 1,-0.2 -1,-0.2 0.922 113.9 44.7 -60.9 -43.9 -2.7 19.5 27.1 89 90 A W H >X S+ 0 0 14 -4,-2.2 3,-0.6 1,-0.2 4,-0.6 0.937 112.7 51.8 -65.1 -45.0 -0.3 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 0.909 104.0 57.6 -57.9 -43.4 -0.6 19.7 22.1 91 92 A D H ><5S+ 0 0 57 -4,-2.7 3,-1.6 1,-0.3 -1,-0.2 0.801 91.6 70.3 -59.1 -31.2 -4.4 19.9 22.2 92 93 A Q H <<5S+ 0 0 76 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.806 112.6 28.9 -57.2 -30.6 -4.4 23.7 22.1 93 94 A N T X<5S- 0 0 10 -3,-1.4 3,-2.2 -4,-0.6 -1,-0.3 0.023 114.9-106.1-121.4 27.8 -3.2 23.6 18.5 94 95 A L T < 5S- 0 0 60 -3,-1.6 -3,-0.2 1,-0.3 203,-0.1 0.763 72.1 -66.8 54.7 29.3 -4.7 20.3 17.4 95 96 A G T 3 - 0 0 7 -3,-0.4 3,-1.8 1,-0.1 4,-0.4 -0.415 59.1-107.8 -64.0 146.4 6.8 23.5 21.0 101 102 A P T 3> S+ 0 0 1 0, 0.0 4,-2.1 0, 0.0 3,-0.5 0.671 109.3 76.5 -50.3 -25.9 9.6 24.0 23.5 102 103 A D H 3> S+ 0 0 3 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.763 88.4 61.8 -61.7 -22.4 8.6 21.1 25.8 103 104 A Y H <> S+ 0 0 4 -3,-1.8 4,-1.0 2,-0.2 -1,-0.2 0.927 110.7 37.7 -66.5 -46.2 10.1 18.6 23.3 104 105 A L H > S+ 0 0 8 -3,-0.5 4,-2.7 -4,-0.4 5,-0.2 0.776 109.4 61.3 -78.2 -26.7 13.5 20.1 23.8 105 106 A N H X S+ 0 0 2 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.876 101.7 55.1 -66.0 -33.0 13.0 20.7 27.5 106 107 A A H X S+ 0 0 0 -4,-1.5 4,-2.1 -5,-0.2 -1,-0.2 0.903 108.7 48.2 -63.3 -40.8 12.6 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 0.957 114.6 43.2 -63.7 -52.0 16.0 16.6 26.0 108 109 A V H X S+ 0 0 3 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.877 111.6 55.3 -63.6 -37.7 17.8 19.0 28.3 109 110 A M H X S+ 0 0 0 -4,-2.8 4,-2.5 -40,-0.2 -1,-0.2 0.939 111.4 44.1 -59.7 -47.3 16.1 17.5 31.4 110 111 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.905 111.2 53.8 -65.1 -42.0 17.4 14.1 30.4 111 112 A Y H < S+ 0 0 3 -4,-2.6 -1,-0.2 1,-0.2 7,-0.2 0.920 112.1 45.9 -57.0 -44.1 20.9 15.5 29.6 112 113 A A H >< S+ 0 0 8 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.917 111.6 49.1 -66.9 -46.2 20.9 17.1 33.1 113 114 A A H 3< S+ 0 0 29 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.878 121.1 37.8 -61.3 -37.1 19.7 14.0 35.0 114 115 A S T >< S+ 0 0 0 -4,-2.4 3,-2.3 -5,-0.2 -1,-0.3 -0.036 79.8 135.4-102.7 29.4 22.3 12.0 33.1 115 116 A A G X + 0 0 0 -3,-1.7 3,-1.9 1,-0.3 -1,-0.2 0.746 55.9 73.5 -50.3 -32.1 24.9 14.8 33.3 116 117 A D G > S+ 0 0 108 1,-0.3 3,-1.9 -3,-0.3 -1,-0.3 0.792 83.0 73.4 -55.2 -26.4 27.8 12.5 34.3 117 118 A Y G < S+ 0 0 26 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 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-4,-1.5 4,-1.3 -5,-0.3 3,-0.3 0.957 112.4 45.2 -66.7 -47.3 7.4 1.5 17.6 360 361 A A H X S+ 0 0 3 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.911 114.6 45.5 -63.0 -46.3 5.4 4.8 17.8 361 362 A R H < S+ 0 0 26 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.644 117.4 44.6 -76.9 -12.9 7.9 7.1 16.1 362 363 A N H < S+ 0 0 7 -4,-1.1 -1,-0.2 -3,-0.3 -2,-0.2 0.593 117.1 44.6-102.0 -14.5 8.6 4.6 13.3 363 364 A L H >X S+ 0 0 55 -4,-1.3 3,-1.8 -3,-0.1 4,-1.7 0.868 103.3 60.4 -93.8 -43.6 5.0 3.7 12.7 364 365 A Y H 3X S+ 0 0 3 -4,-2.3 4,-3.1 1,-0.3 -3,-0.1 0.838 95.5 61.4 -56.4 -36.8 3.3 7.2 12.7 365 366 A P H 34 S+ 0 0 17 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.778 110.5 43.5 -61.8 -21.4 5.4 8.5 9.8 366 367 A R H <> S+ 0 0 168 -3,-1.8 4,-0.6 2,-0.1 -2,-0.2 0.798 115.5 47.8 -88.1 -34.8 3.7 5.7 7.8 367 368 A L H >X S+ 0 0 16 -4,-1.7 4,-2.2 1,-0.2 3,-0.6 0.875 100.4 65.2 -74.4 -38.7 0.2 6.3 9.2 368 369 A Y H 3X S+ 0 0 0 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.889 96.8 52.8 -56.0 -46.5 0.1 10.1 8.8 369 370 A P H 3> S+ 0 0 22 0, 0.0 4,-2.0 0, 0.0 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-0.429 20.5-109.5 -91.1 166.3 -13.9 33.4 1.9 389 390 A E H 3> S+ 0 0 43 1,-0.3 4,-1.7 2,-0.2 5,-0.2 0.830 123.2 63.3 -62.1 -27.0 -15.7 35.0 4.8 390 391 A K H 34 S+ 0 0 161 1,-0.2 4,-0.4 2,-0.2 -1,-0.3 0.815 98.3 52.2 -66.2 -30.9 -15.6 38.0 2.5 391 392 A D H X4 S+ 0 0 79 -3,-0.9 3,-0.5 2,-0.2 -1,-0.2 0.888 109.1 49.4 -72.1 -38.2 -17.8 36.2 0.0 392 393 A F H 3< S+ 0 0 17 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.825 113.5 47.0 -68.1 -31.0 -20.3 35.4 2.8 393 394 A K T 3< S+ 0 0 158 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.515 106.6 79.7 -86.8 -7.3 -20.2 39.1 3.8 394 395 A G S X S- 0 0 24 -3,-0.5 3,-1.9 -4,-0.4 -3,-0.1 -0.220 103.4 -79.3 -92.4-175.4 -20.6 40.2 0.2 395 396 A P T 3 S+ 0 0 130 0, 0.0 4,-0.2 0, 0.0 -4,-0.1 0.789 126.9 52.3 -52.9 -36.3 -23.5 40.5 -2.3 396 397 A L T >> S+ 0 0 106 1,-0.2 4,-2.2 -5,-0.2 3,-0.7 0.436 76.8 106.8 -85.3 2.1 -23.6 36.7 -3.1 397 398 A G H <> S+ 0 0 2 -3,-1.9 4,-2.2 1,-0.2 5,-0.2 0.895 76.1 52.5 -45.2 -53.4 -23.7 35.8 0.6 398 399 A P H 3> S+ 0 0 91 0, 0.0 4,-0.6 0, 0.0 -1,-0.2 0.854 109.7 49.5 -54.2 -38.7 -27.4 34.7 0.4 399 400 A F H X> S+ 0 0 124 -3,-0.7 4,-2.5 -4,-0.2 3,-0.9 0.911 109.9 51.2 -67.6 -42.2 -26.7 32.4 -2.6 400 401 A L H 3X S+ 0 0 33 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.857 102.4 59.5 -64.2 -35.0 -23.8 30.8 -0.7 401 402 A E H 3< S+ 0 0 89 -4,-2.2 10,-0.5 -5,-0.2 -1,-0.2 0.737 112.9 40.5 -67.0 -18.6 -25.9 30.2 2.3 402 403 A K H X< S+ 0 0 138 -3,-0.9 3,-0.6 -4,-0.6 -2,-0.2 0.879 119.8 39.4 -93.2 -47.6 -28.2 28.1 0.1 403 404 A F H 3< S+ 0 0 136 -4,-2.5 -2,-0.2 1,-0.2 -3,-0.2 0.686 119.0 44.2 -79.9 -19.3 -25.7 26.2 -2.1 404 405 A L T 3< S+ 0 0 18 -4,-2.1 -1,-0.2 -5,-0.2 11,-0.1 0.220 81.8 115.4-111.8 15.7 -23.0 25.5 0.5 405 406 A Q < - 0 0 108 -3,-0.6 5,-0.2 1,-0.1 2,-0.1 -0.375 53.1-148.2 -74.7 163.5 -25.2 24.3 3.3 406 407 A G B > -L 409 0E 16 3,-3.2 2,-0.9 -2,-0.1 3,-0.8 -0.359 42.9 -52.6-115.4-160.6 -24.7 20.7 4.3 407 408 A A T 3 S- 0 0 57 -99,-3.1 -97,-0.2 1,-0.3 3,-0.1 -0.717 125.6 -21.9 -81.3 106.9 -27.0 18.0 5.8 408 409 A A T 3 S+ 0 0 116 -2,-0.9 2,-0.4 1,-0.2 -1,-0.3 0.830 121.1 113.5 59.5 32.9 -28.5 19.8 8.8 409 410 A L B < -L 406 0E 46 -3,-0.8 -3,-3.2 -101,-0.2 -1,-0.2 -0.994 67.5-125.3-137.1 126.5 -25.4 22.1 8.7 410 411 A E > - 0 0 129 -2,-0.4 4,-2.5 -5,-0.2 3,-0.2 -0.374 26.0-114.9 -70.6 151.7 -25.5 25.8 7.9 411 412 A A H > S+ 0 0 3 -10,-0.5 4,-3.0 1,-0.2 5,-0.3 0.852 112.4 51.3 -54.1 -45.3 -23.2 27.1 5.1 412 413 A K H > S+ 0 0 100 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.915 113.5 45.3 -62.7 -41.4 -20.9 29.2 7.2 413 414 A E H > S+ 0 0 94 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.898 113.0 52.2 -67.3 -40.3 -20.3 26.3 9.6 414 415 A R H X S+ 0 0 31 -4,-2.5 4,-2.5 1,-0.2 5,-0.2 0.961 112.7 42.8 -60.6 -52.7 -19.8 24.0 6.6 415 416 A V H X S+ 0 0 0 -4,-3.0 4,-2.5 1,-0.2 5,-0.2 0.867 110.9 55.9 -64.4 -35.4 -17.2 26.2 4.9 416 417 A A H X S+ 0 0 37 -4,-2.1 4,-1.5 -5,-0.3 -1,-0.2 0.921 110.9 46.4 -61.1 -41.2 -15.5 27.0 8.2 417 418 A L H X S+ 0 0 24 -4,-2.1 4,-2.6 2,-0.2 -2,-0.2 0.921 114.3 45.1 -67.0 -46.8 -15.1 23.2 8.7 418 419 A F H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.818 109.0 56.7 -70.0 -28.3 -13.8 22.6 5.2 419 420 A R H X S+ 0 0 22 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.883 110.3 46.3 -66.6 -37.3 -11.5 25.5 5.4 420 421 A L H X S+ 0 0 35 -4,-1.5 4,-1.8 -5,-0.2 -2,-0.2 0.948 111.9 48.9 -68.4 -48.6 -10.0 23.8 8.5 421 422 A A H X S+ 0 0 0 -4,-2.6 4,-0.6 1,-0.2 5,-0.3 0.887 113.3 48.8 -58.0 -40.1 -9.8 20.4 6.8 422 423 A W H >X>S+ 0 0 50 -4,-2.5 4,-2.4 1,-0.2 5,-1.9 0.929 109.6 50.8 -65.3 -44.4 -8.1 22.1 3.8 423 424 A D H 3<5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.772 109.3 53.0 -66.0 -23.9 -5.7 23.9 6.1 424 425 A M H 3<5S+ 0 0 0 -4,-1.8 -1,-0.3 -5,-0.1 -2,-0.2 0.593 130.9 8.1 -85.2 -10.6 -4.8 20.6 7.7 425 426 A T H <<5S+ 0 0 0 -3,-1.2 -2,-0.2 -4,-0.6 -3,-0.2 0.688 130.2 28.3-136.6 -44.4 -4.1 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 0.586 88.1 91.4-110.0 -14.6 -3.9 20.9 1.2 427 428 A S S > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.903 128.4 50.9 -58.5 -38.0 0.9 25.1 1.9 429 430 A F H > S+ 0 0 2 -202,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.941 112.2 45.2 -62.3 -49.6 0.8 24.9 5.7 430 431 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.906 112.0 50.2 -63.2 -44.4 -1.1 21.6 5.6 431 432 A A H >X S+ 0 0 37 -4,-3.1 4,-1.4 1,-0.2 3,-0.9 0.894 105.8 56.9 -63.5 -39.2 1.1 20.0 2.9 432 433 A R H 3X S+ 0 0 27 -4,-2.0 4,-2.8 -5,-0.3 -1,-0.2 0.896 97.7 63.1 -58.3 -39.0 4.2 20.9 4.8 433 434 A Q H 3X S+ 0 0 1 -4,-1.5 4,-2.5 1,-0.2 -1,-0.3 0.830 100.0 54.2 -55.0 -33.5 2.8 19.0 7.9 434 435 A E H < S+ 0 0 101 -4,-1.7 3,-1.6 -3,-0.3 -2,-0.2 0.578 88.0 99.9-124.3 -12.2 11.0 13.3 8.4 440 441 A F T 3< S+ 0 0 36 -4,-3.1 -3,-0.1 1,-0.3 3,-0.1 0.836 95.3 41.2 -52.9 -36.6 11.2 15.3 11.6 441 442 A F T 3 S- 0 0 33 1,-0.3 -1,-0.3 -4,-0.3 2,-0.2 0.576 131.0 -74.7 -87.4 -7.0 12.6 12.4 13.7 442 443 A G < - 0 0 27 -3,-1.6 -1,-0.3 -245,-0.0 3,-0.0 -0.770 66.4 -43.7 138.6 175.0 14.9 11.4 10.9 443 444 A D >> - 0 0 43 -2,-0.2 4,-2.8 1,-0.2 3,-0.7 -0.660 47.6-139.1 -77.3 120.8 15.0 9.6 7.6 444 445 A P H 3> S+ 0 0 41 0, 0.0 4,-2.5 0, 0.0 5,-0.3 0.828 101.0 60.4 -49.1 -36.2 12.8 6.5 7.8 445 446 A V H 3> S+ 0 0 85 1,-0.2 4,-1.4 2,-0.2 5,-0.1 0.945 114.6 33.4 -59.5 -47.0 15.4 4.5 5.8 446 447 A R H <> S+ 0 0 137 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.808 114.2 58.4 -80.7 -28.5 18.0 5.1 8.4 447 448 A M H X S+ 0 0 19 -4,-2.8 4,-2.3 2,-0.2 -2,-0.2 0.903 109.4 45.9 -65.6 -39.6 15.6 5.1 11.4 448 449 A Y H X S+ 0 0 90 -4,-2.5 4,-2.2 -5,-0.3 -1,-0.2 0.876 112.0 50.1 -70.8 -36.8 14.6 1.6 10.4 449 450 A Q H X S+ 0 0 111 -4,-1.4 4,-2.0 -5,-0.3 -2,-0.2 0.891 111.0 50.9 -67.3 -36.2 18.2 0.5 9.9 450 451 A T H X S+ 0 0 68 -4,-2.4 4,-2.3 2,-0.2 5,-0.3 0.925 108.8 50.5 -65.2 -44.4 19.0 1.9 13.3 451 452 A L H X S+ 0 0 44 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.915 108.4 53.1 -60.6 -43.1 16.1 0.0 14.9 452 453 A Y H < S+ 0 0 148 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.936 112.8 44.3 -57.3 -46.8 17.2 -3.2 13.4 453 454 A N H < S+ 0 0 116 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.818 118.0 41.2 -71.7 -30.9 20.7 -2.8 14.8 454 455 A V H < S+ 0 0 74 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.775 92.3 97.4 -88.6 -25.7 19.8 -1.7 18.3 455 456 A Y S < S- 0 0 106 -4,-2.3 2,-1.1 -5,-0.3 3,-0.1 -0.361 78.4-122.0 -67.7 139.3 16.9 -4.1 18.9 456 457 A N + 0 0 98 1,-0.2 4,-0.2 -2,-0.1 -1,-0.1 -0.709 39.4 166.6 -83.4 100.3 17.6 -7.3 20.8 457 458 A K >> + 0 0 53 -2,-1.1 4,-1.7 1,-0.2 3,-0.5 0.512 49.2 95.1 -91.4 -6.8 16.6 -10.0 18.3 458 459 A E H 3> S+ 0 0 81 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.853 74.5 57.9 -56.4 -44.3 18.2 -12.9 20.2 459 460 A P H 3> S+ 0 0 48 0, 0.0 4,-1.6 0, 0.0 -1,-0.2 0.883 110.5 44.8 -55.7 -39.3 15.2 -14.2 22.2 460 461 A Y H <> S+ 0 0 111 -3,-0.5 4,-1.5 2,-0.2 -2,-0.2 0.870 112.8 49.2 -73.7 -38.6 13.2 -14.8 19.0 461 462 A K H X S+ 0 0 99 -4,-1.7 4,-2.4 1,-0.2 -1,-0.2 0.898 110.4 53.0 -67.7 -37.4 16.0 -16.4 17.1 462 463 A E H X S+ 0 0 121 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.872 106.0 52.5 -64.9 -37.8 16.6 -18.6 20.2 463 464 A R H X S+ 0 0 175 -4,-1.6 4,-2.0 -5,-0.2 -1,-0.2 0.855 110.7 48.1 -66.9 -34.6 13.0 -19.7 20.2 464 465 A I H X S+ 0 0 96 -4,-1.5 4,-2.4 2,-0.2 -2,-0.2 0.911 109.5 51.8 -72.5 -40.8 13.2 -20.7 16.6 465 466 A H H X S+ 0 0 131 -4,-2.4 4,-0.5 1,-0.2 -2,-0.2 0.916 110.8 49.3 -60.9 -39.8 16.4 -22.6 17.1 466 467 A A H >< S+ 0 0 56 -4,-2.2 3,-1.0 1,-0.2 4,-0.4 0.913 110.5 50.1 -64.7 -42.0 14.7 -24.5 19.9 467 468 A F H >< S+ 0 0 164 -4,-2.0 3,-0.7 1,-0.2 4,-0.3 0.857 107.3 54.9 -65.2 -34.5 11.7 -25.2 17.7 468 469 A L H 3X S+ 0 0 72 -4,-2.4 4,-2.0 1,-0.2 3,-0.5 0.556 82.3 87.8 -77.4 -7.8 14.0 -26.5 15.0 469 470 A K H 4 S+ 0 0 63 -3,-0.5 3,-1.1 -4,-0.3 -1,-0.2 0.938 110.1 44.0 -67.6 -48.1 13.7 -31.0 12.7 472 473 A L H >< S+ 0 0 104 -4,-2.0 3,-1.4 1,-0.2 -1,-0.2 0.672 98.1 75.8 -72.0 -17.1 17.5 -31.8 13.0 473 474 A K G >< S+ 0 0 110 -4,-1.3 3,-1.6 1,-0.3 -1,-0.2 0.686 75.4 77.3 -69.1 -17.7 16.7 -34.8 15.2 474 475 A V G < S+ 0 0 108 -3,-1.1 -1,-0.3 -4,-0.4 -2,-0.1 0.663 90.7 56.8 -66.7 -13.8 15.6 -36.8 12.2 475 476 A F G < 0 0 170 -3,-1.4 -1,-0.3 -4,-0.1 -2,-0.2 0.494 360.0 360.0 -94.9 -5.0 19.3 -37.3 11.3 476 477 A E < 0 0 186 -3,-1.6 -3,-0.0 -4,-0.1 0, 0.0 -0.291 360.0 360.0 -73.7 360.0 20.2 -38.8 14.7