==== 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 2YYG . 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 . 470 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 21409.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 345 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 . 50 10.6 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 0.9 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 . 1 0.2 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 . 57 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 195 41.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 1 1 0 1 0 0 1 2 2 2 1 1 1 0 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 3 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 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 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 34 0, 0.0 2,-0.1 0, 0.0 65,-0.1 0.000 360.0 360.0 360.0 130.0 6.3 29.7 35.2 2 3 A R - 0 0 14 134,-0.1 2,-0.2 1,-0.1 46,-0.2 -0.405 360.0-134.8 -84.1 157.4 6.2 32.5 32.5 3 4 A T > - 0 0 40 -2,-0.1 4,-1.6 1,-0.1 43,-0.1 -0.612 27.5-108.7-103.4 169.8 3.1 34.3 31.2 4 5 A G H > S+ 0 0 0 -2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.914 118.3 55.7 -64.8 -41.4 2.3 35.0 27.6 5 6 A A H > S+ 0 0 65 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.886 106.0 50.4 -57.6 -42.7 3.0 38.7 28.1 6 7 A E H > S+ 0 0 102 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.890 111.2 49.3 -64.2 -39.3 6.5 38.1 29.5 7 8 A Y H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 -2,-0.2 0.956 113.1 46.2 -63.4 -50.5 7.2 35.9 26.5 8 9 A I H X S+ 0 0 58 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.910 112.6 50.9 -58.0 -45.2 6.0 38.5 24.0 9 10 A E H X S+ 0 0 110 -4,-2.8 4,-2.6 1,-0.2 -1,-0.2 0.920 109.2 50.3 -60.2 -46.3 7.9 41.3 25.9 10 11 A A H X S+ 0 0 34 -4,-2.4 4,-2.7 1,-0.2 -1,-0.2 0.882 111.3 48.1 -60.7 -41.3 11.2 39.3 25.8 11 12 A L H < S+ 0 0 2 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.889 113.4 47.8 -67.1 -40.3 10.9 38.6 22.1 12 13 A K H < S+ 0 0 97 -4,-2.2 -2,-0.2 -5,-0.2 -1,-0.2 0.887 115.0 46.3 -66.9 -40.7 10.1 42.3 21.4 13 14 A T H < S+ 0 0 90 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.933 132.8 14.9 -68.0 -50.3 13.1 43.4 23.6 14 15 A R S < S- 0 0 177 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 -0.647 84.8-169.1-129.2 74.7 15.7 41.0 22.2 15 16 A P - 0 0 28 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 -0.288 29.9-100.2 -65.8 145.0 14.3 39.6 18.9 16 17 A P - 0 0 3 0, 0.0 2,-2.6 0, 0.0 194,-0.2 -0.206 42.2 -98.7 -59.6 157.1 16.0 36.6 17.2 17 18 A N + 0 0 37 192,-1.7 199,-2.8 197,-0.1 2,-0.3 -0.412 64.2 172.0 -78.3 66.0 18.2 37.5 14.2 18 19 A L E -a 216 0A 3 -2,-2.6 7,-2.6 7,-0.4 2,-0.4 -0.590 19.6-166.4 -83.3 138.8 15.4 36.7 11.8 19 20 A W E -aB 217 24A 68 197,-2.5 199,-2.6 -2,-0.3 2,-0.5 -0.989 3.8-173.3-125.4 128.3 15.6 37.3 8.1 20 21 A Y E > S- B 0 23A 32 3,-3.2 3,-1.0 -2,-0.4 199,-0.1 -0.959 73.1 -24.8-125.6 113.6 12.6 37.2 5.7 21 22 A K T 3 S- 0 0 135 -2,-0.5 -1,-0.2 197,-0.3 3,-0.1 0.944 128.5 -42.2 50.1 60.8 13.3 37.6 2.0 22 23 A G T 3 S+ 0 0 69 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.472 121.1 99.5 71.4 3.4 16.5 39.5 2.3 23 24 A E E < S-B 20 0A 143 -3,-1.0 -3,-3.2 0, 0.0 2,-0.2 -0.946 72.7-117.2-126.3 145.9 15.3 41.7 5.1 24 25 A K E -B 19 0A 132 -2,-0.4 2,-0.8 -5,-0.2 -5,-0.2 -0.531 24.9-131.6 -76.5 141.0 15.8 41.7 8.9 25 26 A V - 0 0 8 -7,-2.6 -7,-0.4 -2,-0.2 -1,-0.1 -0.855 22.3-175.1 -95.9 112.2 12.6 41.3 11.0 26 27 A E S S+ 0 0 142 -2,-0.8 -1,-0.2 1,-0.2 -2,-0.0 0.847 75.9 17.8 -77.4 -35.9 12.7 44.0 13.6 27 28 A D >> + 0 0 30 1,-0.1 3,-2.0 -12,-0.0 4,-1.5 -0.684 57.1 178.4-142.7 89.5 9.6 42.9 15.5 28 29 A P T 34 S+ 0 0 1 0, 0.0 10,-0.2 0, 0.0 6,-0.1 0.733 79.9 71.5 -59.0 -24.4 8.3 39.4 15.0 29 30 A T T 34 S+ 0 0 20 1,-0.2 10,-0.1 -21,-0.1 -17,-0.1 0.702 115.4 22.9 -67.9 -16.1 5.5 40.0 17.6 30 31 A T T <4 S+ 0 0 77 -3,-2.0 -1,-0.2 8,-0.0 6,-0.0 0.516 93.5 112.1-124.2 -11.8 3.8 42.3 15.0 31 32 A H S >X S- 0 0 51 -4,-1.5 4,-3.2 1,-0.1 3,-1.1 -0.450 71.2-128.4 -65.2 132.6 5.2 41.1 11.7 32 33 A P T 34 S+ 0 0 70 0, 0.0 4,-0.3 0, 0.0 -1,-0.1 0.738 107.1 54.3 -55.0 -25.5 2.4 39.5 9.6 33 34 A V T 34 S+ 0 0 17 1,-0.1 4,-0.2 2,-0.1 189,-0.2 0.791 123.9 21.6 -80.8 -26.4 4.5 36.4 9.0 34 35 A F T <> S+ 0 0 1 -3,-1.1 4,-2.2 -6,-0.1 5,-0.2 0.647 95.2 87.1-117.3 -19.9 5.2 35.7 12.7 35 36 A R H X S+ 0 0 89 -4,-3.2 4,-2.0 1,-0.2 5,-0.2 0.797 88.6 59.1 -55.9 -28.4 2.5 37.4 14.9 36 37 A G H > S+ 0 0 7 -4,-0.3 4,-1.8 -5,-0.2 -1,-0.2 0.970 109.6 38.3 -64.7 -55.4 0.3 34.4 14.6 37 38 A I H > S+ 0 0 2 201,-0.4 4,-2.7 -4,-0.2 5,-0.2 0.843 113.6 58.1 -66.2 -33.1 2.7 31.8 16.1 38 39 A V H X S+ 0 0 3 -4,-2.2 4,-2.3 -10,-0.2 -1,-0.2 0.949 108.3 45.0 -61.6 -47.8 3.9 34.4 18.7 39 40 A R H X S+ 0 0 145 -4,-2.0 4,-1.9 -5,-0.2 -1,-0.2 0.867 113.2 52.3 -63.3 -36.0 0.3 34.9 20.0 40 41 A T H X S+ 0 0 8 -4,-1.8 4,-1.2 196,-0.3 -2,-0.2 0.910 110.4 45.8 -67.7 -43.1 -0.2 31.1 19.9 41 42 A M H X S+ 0 0 0 -4,-2.7 4,-1.7 1,-0.2 3,-0.2 0.892 110.9 54.3 -66.9 -38.8 2.9 30.4 22.0 42 43 A A H X S+ 0 0 5 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.902 104.7 54.3 -61.5 -40.4 2.0 33.2 24.4 43 44 A A H X S+ 0 0 54 -4,-1.9 4,-1.8 1,-0.2 -1,-0.2 0.826 103.3 56.4 -63.7 -31.6 -1.4 31.5 24.9 44 45 A L H X S+ 0 0 4 -4,-1.2 4,-0.7 -3,-0.2 -1,-0.2 0.916 109.9 45.1 -66.2 -41.4 0.3 28.3 25.8 45 46 A Y H >< S+ 0 0 0 -4,-1.7 3,-1.1 1,-0.2 4,-0.3 0.910 110.7 53.5 -67.1 -41.9 2.2 30.1 28.6 46 47 A D H >< S+ 0 0 82 -4,-2.5 3,-1.9 1,-0.3 -1,-0.2 0.844 98.2 65.1 -61.7 -32.8 -0.9 31.9 29.7 47 48 A L H >< S+ 0 0 20 -4,-1.8 3,-1.7 1,-0.3 6,-0.3 0.807 88.3 68.1 -61.1 -28.2 -2.7 28.5 30.1 48 49 A Q T << S+ 0 0 4 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.699 101.4 48.8 -64.2 -17.8 -0.3 27.6 32.8 49 50 A H T < S+ 0 0 65 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.359 82.3 110.4-104.5 4.1 -1.9 30.3 34.9 50 51 A D X> - 0 0 31 -3,-1.7 4,-1.9 -4,-0.2 3,-1.2 -0.677 69.6-136.6 -79.3 126.5 -5.5 29.2 34.3 51 52 A P T 34 S+ 0 0 118 0, 0.0 4,-0.4 0, 0.0 -1,-0.1 0.845 102.7 59.0 -53.7 -34.6 -7.0 27.8 37.5 52 53 A R T 34 S+ 0 0 174 1,-0.2 3,-0.0 2,-0.1 -5,-0.0 0.838 121.3 23.7 -64.2 -32.1 -8.5 24.9 35.5 53 54 A Y T X> S+ 0 0 65 -3,-1.2 4,-2.8 -6,-0.3 3,-1.1 0.443 89.9 101.9-116.5 -1.1 -5.1 23.7 34.2 54 55 A R H 3X S+ 0 0 72 -4,-1.9 4,-1.6 1,-0.3 -2,-0.1 0.886 86.6 47.8 -49.1 -49.2 -2.6 25.1 36.7 55 56 A E H 34 S+ 0 0 137 -4,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.695 115.1 46.6 -69.7 -19.8 -2.1 21.7 38.4 56 57 A V H <4 S+ 0 0 51 -3,-1.1 -2,-0.2 1,-0.1 -1,-0.2 0.882 118.5 37.6 -87.1 -42.6 -1.7 19.9 35.1 57 58 A L H < S+ 0 0 4 -4,-2.8 11,-2.7 -10,-0.2 12,-0.3 0.564 120.7 29.5 -87.8 -12.3 0.7 22.3 33.5 58 59 A T E < -H 67 0B 1 -4,-1.6 2,-0.3 -5,-0.3 9,-0.2 -0.942 57.2-151.2-145.3 166.5 2.9 23.2 36.5 59 60 A Y E -H 66 0B 12 7,-1.9 7,-2.4 -2,-0.3 2,-0.4 -0.970 21.8-123.4-137.4 150.6 4.3 22.0 39.8 60 61 A E E +H 65 0B 110 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.766 30.0 172.7 -97.7 141.6 5.3 23.8 42.9 61 62 A E E > -H 64 0B 71 3,-3.1 3,-3.1 -2,-0.4 -2,-0.0 -0.933 64.9 -24.6-151.3 124.9 8.7 23.5 44.4 62 63 A E T 3 S- 0 0 166 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 0.849 128.0 -44.6 40.1 50.5 10.3 25.4 47.3 63 64 A G T 3 S+ 0 0 66 1,-0.3 -1,-0.3 0, 0.0 2,-0.3 0.368 122.1 100.3 82.0 -6.8 8.0 28.4 46.8 64 65 A K E < -H 61 0B 142 -3,-3.1 -3,-3.1 2,-0.0 2,-0.5 -0.726 61.5-141.0-110.7 162.2 8.4 28.5 43.0 65 66 A R E -H 60 0B 54 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.982 23.1-175.9-125.9 120.5 6.1 27.2 40.2 66 67 A H E -H 59 0B 8 -7,-2.4 -7,-1.9 -2,-0.5 2,-0.1 -0.779 33.6 -93.4-115.5 158.3 7.7 25.6 37.1 67 68 A G E > -H 58 0B 1 66,-0.3 3,-2.0 -2,-0.3 4,-0.3 -0.434 36.2-122.7 -67.3 140.9 6.4 24.2 33.8 68 69 A M G > S+ 0 0 3 -11,-2.7 3,-1.5 1,-0.3 -10,-0.1 0.757 106.3 70.4 -57.0 -27.8 5.7 20.5 34.0 69 70 A S G 3 S+ 0 0 8 -12,-0.3 -1,-0.3 1,-0.3 40,-0.2 0.604 95.5 55.9 -69.4 -6.0 8.0 19.7 31.1 70 71 A F G < S+ 0 0 0 -3,-2.0 -1,-0.3 39,-0.1 2,-0.2 0.562 79.6 117.3 -98.1 -11.6 10.9 20.6 33.4 71 72 A L < - 0 0 18 -3,-1.5 38,-0.0 -4,-0.3 11,-0.0 -0.395 62.2-141.0 -63.2 121.5 9.9 18.0 36.1 72 73 A I - 0 0 44 -2,-0.2 2,-0.3 37,-0.0 -1,-0.1 -0.765 29.2-131.4 -82.3 111.8 12.5 15.3 36.6 73 74 A P + 0 0 2 0, 0.0 272,-0.8 0, 0.0 3,-0.1 -0.506 33.6 174.0 -72.7 128.2 10.2 12.3 37.0 74 75 A K + 0 0 145 -2,-0.3 2,-0.3 270,-0.1 265,-0.0 0.667 68.7 28.7-102.2 -24.0 10.9 10.0 40.0 75 76 A T S > S- 0 0 69 270,-0.1 4,-1.8 1,-0.1 3,-0.2 -0.854 83.6-106.6-133.5 168.5 7.9 7.8 39.6 76 77 A K H > S+ 0 0 82 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.860 120.9 59.6 -63.2 -33.6 5.6 6.5 36.9 77 78 A E H > S+ 0 0 111 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.907 103.7 50.0 -60.7 -40.9 2.9 8.8 38.2 78 79 A D H > S+ 0 0 23 2,-0.2 4,-2.3 -3,-0.2 -1,-0.2 0.894 108.6 53.0 -62.9 -39.7 5.3 11.7 37.5 79 80 A L H X S+ 0 0 0 -4,-1.8 4,-2.3 1,-0.2 -2,-0.2 0.924 108.5 49.7 -60.7 -44.5 5.8 10.3 34.0 80 81 A K H X S+ 0 0 70 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.883 108.1 53.7 -62.7 -38.7 2.0 10.3 33.6 81 82 A R H X S+ 0 0 86 -4,-2.2 4,-1.7 2,-0.2 -1,-0.2 0.912 107.7 49.8 -62.6 -43.5 1.8 13.9 34.8 82 83 A R H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.929 110.8 51.7 -61.0 -42.5 4.4 15.0 32.2 83 84 A G H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.904 106.6 51.7 -60.8 -42.9 2.3 13.2 29.5 84 85 A Q H X S+ 0 0 107 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.852 110.6 49.1 -64.0 -34.3 -0.9 14.9 30.5 85 86 A A H X S+ 0 0 7 -4,-1.7 4,-2.3 2,-0.2 5,-0.3 0.919 109.9 50.9 -70.5 -43.5 0.8 18.3 30.2 86 87 A Y H X S+ 0 0 1 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.936 114.5 46.0 -55.5 -47.5 2.2 17.4 26.8 87 88 A K H X S+ 0 0 24 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.923 109.7 51.1 -62.7 -50.4 -1.3 16.4 25.7 88 89 A L H X S+ 0 0 26 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.932 114.0 45.0 -56.0 -48.2 -3.1 19.4 27.1 89 90 A W H >< S+ 0 0 12 -4,-2.3 3,-0.7 1,-0.2 4,-0.5 0.915 112.7 51.7 -61.8 -43.5 -0.7 21.8 25.3 90 91 A A H ><>S+ 0 0 8 -4,-2.2 5,-2.6 -5,-0.3 3,-1.4 0.896 103.4 58.3 -61.0 -41.7 -0.9 19.8 22.1 91 92 A D H ><5S+ 0 0 58 -4,-2.7 3,-1.4 1,-0.3 -1,-0.2 0.774 90.4 72.0 -60.6 -27.9 -4.7 19.8 22.1 92 93 A Q T <<5S+ 0 0 76 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.804 113.6 25.9 -58.8 -29.7 -4.7 23.7 22.1 93 94 A N T X 5S- 0 0 9 -3,-1.4 3,-2.4 -4,-0.5 -1,-0.3 -0.051 114.6-105.2-126.3 31.8 -3.6 23.6 18.5 94 95 A L T < 5S- 0 0 58 -3,-1.4 -3,-0.2 1,-0.3 198,-0.1 0.762 72.2 -66.3 51.0 32.8 -4.9 20.2 17.3 95 96 A G T 3 - 0 0 4 -3,-0.4 3,-2.0 1,-0.1 4,-0.5 -0.399 58.1-104.7 -63.2 147.5 6.3 23.6 21.2 101 102 A P T >> S+ 0 0 0 0, 0.0 4,-2.2 0, 0.0 3,-0.5 0.742 113.1 70.9 -42.8 -40.2 8.9 24.2 24.0 102 103 A D H 3> S+ 0 0 4 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.758 89.2 64.6 -57.3 -23.9 8.0 21.2 26.1 103 104 A Y H <> S+ 0 0 4 -3,-2.0 4,-0.8 1,-0.2 -1,-0.2 0.958 112.1 32.0 -64.0 -50.9 9.6 18.9 23.4 104 105 A L H <> S+ 0 0 6 -3,-0.5 4,-2.6 -4,-0.5 5,-0.2 0.759 111.3 63.9 -79.8 -25.0 13.1 20.4 24.0 105 106 A N H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 -1,-0.2 0.872 100.9 54.7 -64.6 -32.7 12.5 21.0 27.7 106 107 A A H X S+ 0 0 0 -4,-1.5 4,-1.9 -5,-0.2 -1,-0.2 0.870 107.9 49.6 -66.1 -35.7 12.2 17.2 27.9 107 108 A V H X S+ 0 0 0 -4,-0.8 4,-2.4 2,-0.2 -2,-0.2 0.960 113.6 43.1 -67.1 -51.3 15.6 16.9 26.3 108 109 A V H X S+ 0 0 3 -4,-2.6 4,-2.8 2,-0.2 5,-0.2 0.880 111.0 55.9 -63.8 -38.8 17.3 19.4 28.6 109 110 A M H X S+ 0 0 0 -4,-2.6 4,-2.5 -40,-0.2 -1,-0.2 0.949 111.4 44.5 -57.0 -47.9 15.6 17.9 31.7 110 111 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.886 111.3 52.9 -64.8 -40.0 17.0 14.5 30.7 111 112 A Y H < S+ 0 0 4 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.922 112.2 46.7 -60.1 -44.4 20.4 16.0 30.0 112 113 A A H >< S+ 0 0 10 -4,-2.8 3,-1.4 1,-0.2 -2,-0.2 0.889 111.3 48.5 -65.7 -44.5 20.4 17.5 33.5 113 114 A A H 3< S+ 0 0 31 -4,-2.5 3,-0.3 1,-0.3 -1,-0.2 0.873 120.5 39.2 -65.0 -35.0 19.2 14.4 35.3 114 115 A S T >< S+ 0 0 0 -4,-2.1 3,-2.3 -5,-0.2 4,-0.3 0.013 80.3 134.8-101.0 26.0 21.9 12.5 33.5 115 116 A A G X + 0 0 1 -3,-1.4 3,-2.3 1,-0.3 -1,-0.2 0.770 55.9 71.5 -46.4 -37.6 24.4 15.3 33.8 116 117 A D G > S+ 0 0 112 1,-0.3 3,-2.3 -3,-0.3 -1,-0.3 0.809 83.6 73.8 -52.4 -28.8 27.4 13.1 34.9 117 118 A Y G < S+ 0 0 26 -3,-2.3 -1,-0.3 1,-0.3 -2,-0.2 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11.0 -10.9 22.7 -3.5 380 386 A T + 0 0 113 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 -0.308 67.8 144.8-136.3 52.3 -13.6 25.2 -4.3 381 387 A L - 0 0 26 -3,-0.3 -3,-0.0 32,-0.1 -4,-0.0 -0.828 38.2-143.4 -96.3 117.3 -14.2 26.9 -0.9 382 388 A P - 0 0 31 0, 0.0 2,-0.2 0, 0.0 -2,-0.0 -0.085 22.7-100.6 -69.8 175.5 -15.1 30.6 -1.0 383 389 A S >> - 0 0 23 1,-0.1 4,-1.2 31,-0.0 3,-1.0 -0.491 24.8-112.1 -95.1 166.4 -13.9 33.2 1.5 384 390 A E H 3> S+ 0 0 26 1,-0.3 4,-2.2 2,-0.2 5,-0.2 0.837 119.7 66.5 -64.4 -28.5 -15.8 34.6 4.5 385 391 A K H 3> S+ 0 0 124 1,-0.2 4,-0.9 2,-0.2 -1,-0.3 0.796 96.4 52.6 -61.8 -30.0 -15.6 37.8 2.3 386 392 A D H <4 S+ 0 0 76 -3,-1.0 -1,-0.2 2,-0.2 -2,-0.2 0.867 108.4 49.4 -74.4 -36.7 -17.9 36.2 -0.3 387 393 A F H < S+ 0 0 20 -4,-1.2 -2,-0.2 1,-0.2 -1,-0.2 0.876 115.5 44.8 -67.5 -35.4 -20.4 35.4 2.4 388 394 A K H < S+ 0 0 152 -4,-2.2 -1,-0.2 -5,-0.1 -2,-0.2 0.661 107.4 81.8 -80.4 -17.2 -20.2 39.0 3.5 389 395 A G S >< S- 0 0 24 -4,-0.9 3,-2.2 -5,-0.2 -3,-0.1 -0.062 103.2 -78.9 -82.9-175.5 -20.3 40.2 -0.0 390 396 A P T 3 S+ 0 0 129 0, 0.0 4,-0.2 0, 0.0 -4,-0.1 0.806 128.6 50.7 -50.9 -37.6 -23.1 40.9 -2.6 391 397 A L T >> S+ 0 0 106 1,-0.2 4,-2.1 -5,-0.2 3,-0.9 0.402 75.5 111.3 -85.9 2.8 -23.4 37.2 -3.4 392 398 A G H <> S+ 0 0 3 -3,-2.2 4,-2.2 1,-0.3 5,-0.2 0.870 74.7 53.3 -42.2 -51.4 -23.7 36.2 0.2 393 399 A P H 3> S+ 0 0 91 0, 0.0 4,-0.8 0, 0.0 -1,-0.3 0.866 109.0 49.3 -55.1 -40.2 -27.4 35.2 -0.2 394 400 A F H <> S+ 0 0 107 -3,-0.9 4,-2.1 1,-0.2 3,-0.4 0.891 109.1 52.0 -68.0 -40.4 -26.6 32.9 -3.1 395 401 A L H X S+ 0 0 22 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.907 106.5 53.2 -63.2 -40.0 -23.8 31.2 -1.2 396 402 A E H < S+ 0 0 80 -4,-2.2 10,-0.4 -5,-0.2 -1,-0.2 0.749 113.5 45.2 -67.3 -20.4 -26.0 30.5 1.7 397 403 A K H < S+ 0 0 117 -4,-0.8 -1,-0.2 -3,-0.4 -2,-0.2 0.779 123.4 31.5 -91.5 -29.2 -28.4 28.8 -0.7 398 404 A F H < S+ 0 0 139 -4,-2.1 -2,-0.2 1,-0.1 -3,-0.2 0.588 109.4 59.7-107.6 -11.9 -25.8 26.8 -2.7 399 405 A L S < S+ 0 0 33 -4,-2.6 11,-0.2 -5,-0.2 -1,-0.1 0.140 73.7 126.9-105.3 21.1 -23.0 25.9 -0.3 400 406 A Q - 0 0 94 -3,-0.2 2,-0.3 9,-0.1 5,-0.2 -0.255 51.9-134.0 -71.6 163.0 -25.1 23.9 2.3 401 407 A G B > -M 404 0E 15 3,-3.0 3,-1.2 1,-0.0 -97,-0.2 -0.732 33.5 -98.9-110.9 165.0 -24.2 20.4 3.3 402 408 A A T 3 S+ 0 0 83 1,-0.3 -98,-0.2 -2,-0.3 -99,-0.1 0.791 126.8 12.9 -54.1 -26.3 -26.7 17.5 3.6 403 409 A A T 3 S+ 0 0 71 -100,-2.6 2,-0.3 2,-0.1 -1,-0.3 0.008 121.8 72.7-140.0 30.3 -26.8 18.3 7.3 404 410 A L B < S-M 401 0E 46 -3,-1.2 -3,-3.0 -101,-0.3 2,-0.1 -0.996 72.0-121.0-145.9 148.6 -25.0 21.7 7.5 405 411 A E > - 0 0 106 -2,-0.3 4,-2.5 -5,-0.2 5,-0.2 -0.442 43.4-100.1 -80.4 165.5 -25.8 25.3 6.7 406 412 A A H > S+ 0 0 0 -10,-0.4 4,-2.5 1,-0.2 5,-0.3 0.877 118.9 46.4 -55.7 -48.4 -23.4 27.0 4.3 407 413 A K H > S+ 0 0 98 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.909 114.9 48.4 -63.9 -41.3 -21.2 29.0 6.7 408 414 A E H > S+ 0 0 108 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.923 113.0 47.4 -63.6 -47.0 -20.8 25.9 9.0 409 415 A R H X S+ 0 0 38 -4,-2.5 4,-2.9 1,-0.2 5,-0.2 0.945 114.2 45.3 -61.3 -50.2 -19.9 23.6 6.1 410 416 A V H X S+ 0 0 0 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.891 111.8 52.7 -62.5 -39.3 -17.4 26.0 4.5 411 417 A A H X S+ 0 0 36 -4,-2.2 4,-1.4 -5,-0.3 -1,-0.2 0.936 113.0 44.5 -61.4 -46.1 -15.8 26.7 7.9 412 418 A L H X S+ 0 0 24 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.914 115.8 47.0 -64.3 -44.6 -15.4 23.0 8.6 413 419 A F H X S+ 0 0 2 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.807 105.9 58.0 -69.7 -29.0 -14.1 22.4 5.1 414 420 A R H X S+ 0 0 23 -4,-2.5 4,-2.5 -5,-0.2 -1,-0.2 0.872 109.6 47.4 -66.2 -35.1 -11.7 25.3 5.2 415 421 A L H X S+ 0 0 35 -4,-1.4 4,-1.7 2,-0.2 -2,-0.2 0.924 110.8 48.3 -70.1 -46.7 -10.2 23.6 8.3 416 422 A A H < S+ 0 0 1 -4,-2.1 4,-0.3 1,-0.2 5,-0.3 0.908 114.4 48.9 -59.9 -40.5 -10.0 20.2 6.6 417 423 A W H >X>S+ 0 0 59 -4,-2.5 4,-2.1 1,-0.2 3,-1.8 0.944 109.8 49.4 -63.0 -49.5 -8.4 21.9 3.7 418 424 A D H 3<5S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.750 108.9 55.8 -62.9 -23.4 -5.9 23.8 5.9 419 425 A M T 3<5S+ 0 0 0 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.528 129.7 5.3 -85.7 -6.7 -5.1 20.5 7.6 420 426 A T T <45S+ 0 0 0 -3,-1.8 -2,-0.2 -4,-0.3 -3,-0.2 0.623 129.9 31.7-142.0 -48.2 -4.2 18.8 4.3 421 427 A L T <5S+ 0 0 60 -4,-2.1 -3,-0.2 -5,-0.3 -4,-0.1 0.585 88.5 92.3-103.4 -13.4 -4.0 20.8 1.1 422 428 A S S > S+ 0 0 46 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.878 127.6 50.1 -58.5 -35.9 0.8 25.0 1.9 424 430 A F H > S+ 0 0 2 -202,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.928 111.7 47.1 -66.0 -47.1 0.6 24.8 5.7 425 431 A G H > S+ 0 0 0 1,-0.2 4,-0.8 2,-0.2 -2,-0.2 0.880 111.9 48.9 -63.5 -40.8 -1.3 21.5 5.6 426 432 A A H >X S+ 0 0 37 -4,-3.0 4,-1.6 1,-0.2 3,-0.6 0.868 106.3 56.8 -68.9 -37.0 1.1 19.9 3.0 427 433 A R H 3X S+ 0 0 31 -4,-1.8 4,-3.0 -5,-0.3 -1,-0.2 0.907 99.4 60.8 -60.1 -39.4 4.1 20.9 5.0 428 434 A Q H 3X S+ 0 0 1 -4,-1.5 4,-2.3 1,-0.2 -1,-0.2 0.846 102.7 52.9 -55.6 -34.2 2.7 19.0 8.0 429 435 A E H < S+ 0 0 94 -4,-1.7 3,-1.5 -3,-0.3 -2,-0.2 0.518 86.6 107.1-128.7 -4.6 10.9 13.3 8.4 435 441 A F T 3< S+ 0 0 29 -4,-3.4 -3,-0.1 1,-0.3 3,-0.1 0.829 95.1 37.4 -51.0 -36.8 10.9 15.3 11.7 436 442 A F T 3 S- 0 0 40 1,-0.4 -1,-0.3 -4,-0.3 2,-0.2 0.599 131.9 -79.2 -89.4 -9.8 12.6 12.6 13.7 437 443 A G < - 0 0 27 -3,-1.5 -1,-0.4 4,-0.0 3,-0.0 -0.789 67.9 -35.2 138.5 177.5 14.9 11.7 10.8 438 444 A D >> - 0 0 81 -2,-0.2 4,-2.9 1,-0.2 3,-0.7 -0.596 49.5-138.6 -73.7 123.0 14.9 9.8 7.5 439 445 A P H 3> S+ 0 0 40 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.808 102.4 59.8 -50.1 -33.9 12.8 6.6 7.9 440 446 A V H 3> S+ 0 0 93 2,-0.2 4,-1.4 1,-0.2 5,-0.1 0.934 113.0 35.9 -61.3 -47.5 15.4 4.7 6.0 441 447 A R H <> S+ 0 0 123 -3,-0.7 4,-2.4 2,-0.2 -1,-0.2 0.855 115.2 56.5 -74.8 -36.1 18.1 5.5 8.6 442 448 A M H X S+ 0 0 19 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.914 108.7 46.8 -62.3 -41.6 15.6 5.3 11.5 443 449 A Y H X S+ 0 0 93 -4,-2.6 4,-2.3 -5,-0.2 -1,-0.2 0.877 111.6 50.1 -69.0 -37.1 14.6 1.8 10.6 444 450 A Q H X S+ 0 0 121 -4,-1.4 4,-2.0 -5,-0.2 -1,-0.2 0.894 110.8 51.0 -68.1 -36.6 18.3 0.7 10.2 445 451 A T H X S+ 0 0 47 -4,-2.4 4,-2.1 2,-0.2 5,-0.2 0.914 109.7 49.6 -64.9 -43.2 19.0 2.2 13.6 446 452 A L H X S+ 0 0 45 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.917 108.7 53.8 -61.3 -43.1 16.0 0.3 15.1 447 453 A Y H < S+ 0 0 150 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.917 111.8 43.9 -57.2 -47.4 17.3 -2.9 13.6 448 454 A N H < S+ 0 0 117 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.841 117.6 42.9 -71.1 -34.1 20.7 -2.6 15.1 449 455 A V H < S+ 0 0 72 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.820 92.3 95.1 -83.6 -30.1 19.6 -1.5 18.6 450 456 A Y S < S- 0 0 107 -4,-2.4 2,-1.0 -5,-0.2 -4,-0.0 -0.360 78.4-123.7 -66.2 136.9 16.8 -4.0 19.1 451 457 A N + 0 0 102 1,-0.2 4,-0.2 -2,-0.1 -1,-0.1 -0.708 37.3 167.5 -83.5 105.0 17.6 -7.2 20.9 452 458 A K >> + 0 0 60 -2,-1.0 4,-2.1 1,-0.2 3,-0.6 0.524 48.9 97.4 -94.7 -7.8 16.5 -9.9 18.5 453 459 A E H 3> S+ 0 0 79 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.851 76.0 56.2 -51.4 -47.3 18.2 -12.8 20.4 454 460 A P H 3> S+ 0 0 54 0, 0.0 4,-1.8 0, 0.0 -1,-0.2 0.889 112.4 42.2 -56.2 -40.5 15.2 -14.1 22.3 455 461 A Y H <> S+ 0 0 112 -3,-0.6 4,-1.5 2,-0.2 -2,-0.2 0.872 114.3 51.0 -74.8 -37.4 13.2 -14.6 19.1 456 462 A K H X S+ 0 0 101 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.913 110.8 50.1 -64.9 -41.2 16.2 -16.1 17.3 457 463 A E H X S+ 0 0 91 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.905 105.5 54.9 -64.4 -44.0 16.7 -18.5 20.2 458 464 A R H X S+ 0 0 169 -4,-1.8 4,-2.2 -5,-0.2 -1,-0.2 0.880 111.3 46.5 -57.9 -37.6 13.1 -19.7 20.2 459 465 A I H X S+ 0 0 96 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.905 109.7 51.8 -73.0 -41.2 13.4 -20.6 16.6 460 466 A R H X S+ 0 0 106 -4,-2.2 4,-0.5 2,-0.2 -2,-0.2 0.926 111.8 48.7 -60.0 -42.5 16.8 -22.4 17.0 461 467 A A H >X S+ 0 0 33 -4,-2.8 3,-1.5 1,-0.2 4,-0.5 0.941 110.2 50.5 -61.1 -46.5 15.2 -24.4 19.8 462 468 A F H 3< S+ 0 0 165 -4,-2.2 3,-0.5 1,-0.3 4,-0.3 0.818 107.8 55.0 -61.6 -30.4 12.2 -25.1 17.6 463 469 A L H 3X S+ 0 0 78 -4,-2.0 4,-2.0 1,-0.2 3,-0.3 0.542 83.3 84.5 -81.6 -7.4 14.6 -26.3 14.8 464 470 A K H 4 S+ 0 0 60 -4,-0.3 3,-1.0 -3,-0.3 -1,-0.2 0.932 109.4 44.8 -69.1 -47.6 14.3 -30.7 12.5 467 473 A L H >< S+ 0 0 110 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.657 99.4 75.2 -72.5 -13.2 18.0 -31.5 12.7 468 474 A K G >< S+ 0 0 26 -4,-1.2 3,-2.2 1,-0.2 -1,-0.2 0.739 74.4 76.6 -70.6 -24.5 17.2 -34.5 14.8 469 475 A V G < S+ 0 0 109 -3,-1.0 -1,-0.2 -4,-0.5 -2,-0.1 0.663 90.3 60.1 -61.5 -13.5 15.9 -36.5 11.9 470 476 A F G < 0 0 173 -3,-1.1 -1,-0.3 -4,-0.1 -2,-0.2 0.494 360.0 360.0 -93.2 -4.3 19.6 -37.0 10.9 471 477 A E < 0 0 204 -3,-2.2 -3,-0.0 -4,-0.1 0, 0.0 -0.030 360.0 360.0-100.0 360.0 20.6 -38.8 14.2