==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/DNA 11-MAR-99 1CEZ . COMPND 2 MOLECULE: DNA (5'- . SOURCE 2 SYNTHETIC: YES; . AUTHOR G.M.T.CHEETHAM,D.JERUZALMI,T.A.STEITZ . 862 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39358.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 564 65.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 6.1 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 . 3 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 59 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 80 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 345 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 0.7 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 1 6 0 1 3 2 2 1 1 1 2 1 2 2 1 1 1 0 0 0 0 0 0 0 0 2 RESIDUES PER ALPHA HELIX . 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 0 0 0 0 PARALLEL BRIDGES PER LADDER . 5 2 3 2 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 ANTIPARALLEL BRIDGES PER LADDER . 4 4 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 6 A I > 0 0 85 0, 0.0 4,-1.5 0, 0.0 5,-0.4 0.000 360.0 360.0 360.0 128.5 96.7 18.7 37.4 2 7 A A H > + 0 0 17 171,-0.7 4,-1.1 174,-0.4 2,-0.7 0.850 360.0 81.8 -32.8 -49.6 94.3 16.6 35.3 3 8 A K H 4 S- 0 0 83 1,-0.2 2,-1.3 2,-0.2 -1,-0.1 -0.506 125.0 -24.0 -66.4 106.4 97.1 16.7 32.7 4 9 A N H 4 S+ 0 0 97 -2,-0.7 -1,-0.2 2,-0.3 -2,-0.2 -0.444 118.5 92.3 88.2 -59.3 99.4 13.9 33.9 5 10 A D H < S+ 0 0 61 -4,-1.5 2,-0.3 -2,-1.3 -3,-0.2 0.705 93.0 42.9 -39.1 -27.0 98.4 14.0 37.6 6 11 A F S < S- 0 0 46 -4,-1.1 -2,-0.3 -5,-0.4 2,-0.2 -0.842 85.9-111.4-124.7 162.9 95.8 11.3 36.7 7 12 A S > - 0 0 50 -2,-0.3 4,-2.9 1,-0.1 3,-0.4 -0.542 28.9-116.0 -88.4 154.0 95.6 8.1 34.7 8 13 A D H > S+ 0 0 44 1,-0.3 4,-1.4 2,-0.2 -1,-0.1 0.802 120.2 54.1 -59.2 -24.1 93.6 7.7 31.5 9 14 A I H > S+ 0 0 125 2,-0.2 4,-0.8 1,-0.2 -1,-0.3 0.861 110.4 44.7 -77.4 -34.6 91.6 5.1 33.4 10 15 A E H > S+ 0 0 102 -3,-0.4 4,-2.6 2,-0.2 3,-0.4 0.881 112.2 50.1 -75.6 -41.0 90.9 7.6 36.2 11 16 A L H < S+ 0 0 20 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.906 105.8 58.8 -64.5 -38.4 90.0 10.5 34.0 12 17 A A H < S+ 0 0 3 -4,-1.4 4,-0.3 -5,-0.3 -1,-0.2 0.791 119.6 27.3 -58.8 -32.3 87.6 8.2 32.1 13 18 A A H X S+ 0 0 12 -4,-0.8 4,-2.1 -3,-0.4 5,-0.3 0.640 96.5 88.3-107.2 -19.4 85.6 7.5 35.2 14 19 A I H X S+ 0 0 34 -4,-2.6 4,-1.2 1,-0.2 5,-0.2 0.825 94.4 42.4 -53.4 -35.0 86.2 10.5 37.3 15 20 A P H > S+ 0 0 0 0, 0.0 4,-3.3 0, 0.0 5,-0.3 0.914 111.1 52.7 -80.2 -41.2 83.2 12.4 35.8 16 21 A F H > S+ 0 0 1 -4,-0.3 4,-2.2 1,-0.2 5,-0.2 0.926 109.5 50.0 -55.3 -49.3 80.7 9.6 35.7 17 22 A N H X S+ 0 0 68 -4,-2.1 4,-3.1 2,-0.2 -1,-0.2 0.923 115.9 40.4 -58.7 -49.6 81.2 8.8 39.4 18 23 A T H X S+ 0 0 20 -4,-1.2 4,-1.8 -5,-0.3 -2,-0.2 0.929 114.8 51.5 -69.5 -41.0 80.7 12.3 40.6 19 24 A L H < S+ 0 0 0 -4,-3.3 5,-0.3 1,-0.2 -1,-0.2 0.851 115.1 45.2 -63.2 -29.0 77.9 13.0 38.2 20 25 A A H X S+ 0 0 7 -4,-2.2 4,-1.5 -5,-0.3 -2,-0.2 0.909 101.1 65.4 -78.4 -42.3 76.4 9.8 39.6 21 26 A D H < S+ 0 0 123 -4,-3.1 2,-0.3 -5,-0.2 -2,-0.2 0.888 117.2 27.9 -44.9 -46.1 77.1 10.8 43.2 22 27 A H T < S+ 0 0 53 -4,-1.8 2,-0.8 -5,-0.1 134,-0.1 -0.807 133.6 17.3-109.4 157.6 74.7 13.7 42.7 23 28 A Y T > S- 0 0 19 -2,-0.3 4,-0.5 132,-0.3 3,-0.3 0.141 109.9-109.6 73.2 -29.6 71.8 13.3 40.2 24 29 A G H X - 0 0 1 -4,-1.5 4,-2.3 -2,-0.8 3,-0.3 0.154 34.8 -68.3 86.2 158.3 72.2 9.5 40.0 25 30 A E H > S+ 0 0 14 1,-0.2 4,-0.8 2,-0.2 -1,-0.2 0.509 121.5 60.7 -65.8 -6.2 73.4 7.0 37.5 26 31 A R H > S+ 0 0 169 127,-0.4 4,-2.1 -3,-0.3 -1,-0.2 0.936 114.2 31.5 -86.8 -48.5 70.6 7.5 35.0 27 32 A L H X S+ 0 0 27 -4,-0.5 4,-3.1 -3,-0.3 5,-0.2 0.860 117.4 58.6 -73.1 -35.1 71.1 11.2 34.2 28 33 A A H X S+ 0 0 0 -4,-2.3 4,-1.5 2,-0.2 -1,-0.2 0.933 110.0 42.9 -59.1 -44.7 74.8 10.9 34.8 29 34 A R H X S+ 0 0 66 -4,-0.8 4,-2.3 -5,-0.2 -2,-0.2 0.916 114.6 50.7 -66.8 -44.5 75.0 8.2 32.0 30 35 A E H X S+ 0 0 56 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.889 106.7 53.9 -61.7 -42.4 72.7 10.2 29.8 31 36 A Q H X S+ 0 0 0 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.903 113.4 41.1 -63.2 -39.5 74.7 13.4 30.1 32 37 A L H X S+ 0 0 0 -4,-1.5 4,-2.2 -5,-0.2 -1,-0.2 0.879 113.5 52.5 -77.0 -34.6 78.0 11.8 29.1 33 38 A A H X S+ 0 0 12 -4,-2.3 4,-0.9 2,-0.2 -2,-0.2 0.906 109.5 52.4 -64.0 -37.4 76.4 9.8 26.3 34 39 A L H >< S+ 0 0 11 -4,-2.3 3,-0.9 1,-0.2 -2,-0.2 0.935 108.7 48.3 -62.2 -48.4 74.9 13.1 25.1 35 40 A E H >< S+ 0 0 4 -4,-2.0 3,-1.6 1,-0.2 -1,-0.2 0.875 105.3 59.4 -63.7 -33.1 78.3 14.8 25.1 36 41 A H H >X S+ 0 0 13 -4,-2.2 3,-2.3 1,-0.3 4,-2.0 0.725 84.8 78.2 -69.8 -19.1 79.9 11.8 23.2 37 42 A E T << S+ 0 0 24 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.601 79.1 74.1 -63.0 -10.8 77.5 12.4 20.3 38 43 A S T <4 S+ 0 0 6 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.557 112.7 21.3 -79.4 -6.5 79.7 15.2 19.3 39 44 A Y T <4 S+ 0 0 8 -3,-2.3 58,-0.3 1,-0.4 2,-0.3 0.618 130.6 15.0-129.3 -27.8 82.3 12.7 18.1 40 45 A E < - 0 0 45 -4,-2.0 2,-0.6 56,-0.1 -1,-0.4 -0.978 65.7-122.2-156.7 137.7 80.5 9.4 17.4 41 46 A M - 0 0 21 51,-0.3 -4,-0.1 -2,-0.3 55,-0.0 -0.702 39.6-115.4 -84.2 120.0 77.0 8.2 16.9 42 47 A G > - 0 0 31 -2,-0.6 4,-2.2 1,-0.1 5,-0.2 -0.170 10.6-131.3 -53.7 141.3 76.1 5.4 19.4 43 48 A E H > S+ 0 0 139 1,-0.2 4,-1.6 2,-0.2 5,-0.3 0.801 108.8 58.7 -62.4 -27.8 75.5 2.0 17.9 44 49 A A H > S+ 0 0 66 2,-0.2 4,-0.8 1,-0.2 -1,-0.2 0.900 108.6 40.7 -68.7 -44.7 72.3 2.0 20.1 45 50 A R H > S+ 0 0 126 -3,-0.2 4,-0.6 2,-0.1 -2,-0.2 0.910 116.7 48.3 -71.4 -44.1 70.8 5.2 18.6 46 51 A F H >< S+ 0 0 32 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.947 111.8 44.0 -62.0 -58.3 71.7 4.4 15.0 47 52 A R H >< S+ 0 0 162 -4,-1.6 3,-1.3 1,-0.3 -1,-0.2 0.785 105.4 66.3 -61.1 -28.0 70.5 0.8 14.6 48 53 A K H 3< S+ 0 0 180 -4,-0.8 -1,-0.3 -5,-0.3 -2,-0.2 0.752 88.4 69.1 -65.6 -24.0 67.3 1.7 16.5 49 54 A M T << 0 0 59 -3,-1.4 -1,-0.3 -4,-0.6 -2,-0.2 0.407 360.0 360.0 -78.9 1.9 66.3 4.0 13.5 50 55 A F < 0 0 141 -3,-1.3 -3,-0.0 -4,-0.1 0, 0.0 -0.638 360.0 360.0 -96.4 360.0 65.6 1.1 11.1 51 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 52 72 A P > 0 0 73 0, 0.0 3,-2.2 0, 0.0 4,-0.3 0.000 360.0 360.0 360.0 121.5 66.1 9.8 8.6 53 73 A L T >> + 0 0 13 187,-1.3 4,-2.3 1,-0.3 3,-1.5 0.710 360.0 67.4 -47.3 -33.7 69.0 10.9 6.3 54 74 A I H 3> S+ 0 0 0 186,-0.5 4,-1.0 1,-0.3 -1,-0.3 0.627 87.1 70.8 -70.7 -10.2 71.8 9.7 8.7 55 75 A T H <4 S+ 0 0 24 -3,-2.2 -1,-0.3 2,-0.1 -2,-0.2 0.692 114.6 23.8 -78.5 -18.2 70.7 6.1 8.1 56 76 A T H <> S+ 0 0 52 -3,-1.5 4,-2.2 -4,-0.3 5,-0.3 0.777 120.4 56.3-106.4 -53.8 72.1 6.3 4.5 57 77 A L H X S+ 0 0 1 -4,-2.3 4,-1.8 1,-0.2 5,-0.2 0.894 105.9 50.8 -43.0 -57.6 74.7 9.1 4.8 58 78 A L H >X S+ 0 0 11 -4,-1.0 4,-3.0 1,-0.2 3,-0.8 0.959 112.1 42.3 -53.5 -63.3 76.7 7.5 7.6 59 79 A P H 3> S+ 0 0 53 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.920 114.4 51.2 -52.8 -45.7 77.2 4.0 6.1 60 80 A K H 3X S+ 0 0 105 -4,-2.2 4,-0.9 1,-0.2 -2,-0.2 0.832 116.0 44.1 -58.9 -31.4 78.0 5.4 2.6 61 81 A M H < S+ 0 0 15 -4,-2.0 3,-0.6 1,-0.2 -1,-0.2 0.858 113.0 43.0 -71.7 -39.0 96.4 5.2 -0.2 73 93 A K H 3< S+ 0 0 120 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.820 105.0 66.5 -77.1 -30.3 98.4 2.2 1.2 74 94 A A T 3< S+ 0 0 81 -4,-2.1 2,-0.3 -5,-0.2 -1,-0.2 0.459 95.6 64.3 -71.7 -4.2 98.3 0.4 -2.1 75 95 A K S < S- 0 0 148 -3,-0.6 2,-0.0 -4,-0.2 0, 0.0 -0.890 78.2-120.2-126.4 155.8 100.4 2.8 -4.0 76 96 A R + 0 0 242 -2,-0.3 2,-0.0 3,-0.0 -2,-0.0 -0.248 66.7 48.1 -80.0 175.3 104.0 4.0 -3.7 77 97 A G S S- 0 0 54 2,-0.0 -2,-0.1 -2,-0.0 0, 0.0 -0.185 96.0 -12.4 91.3-179.4 105.1 7.6 -3.1 78 98 A K - 0 0 200 1,-0.1 3,-0.0 -2,-0.0 0, 0.0 -0.283 65.1-130.2 -58.0 136.8 104.2 10.4 -0.7 79 99 A R - 0 0 77 1,-0.1 5,-0.1 2,-0.0 -1,-0.1 -0.723 36.2 -93.9 -87.5 140.4 101.1 9.7 1.3 80 100 A P > - 0 0 43 0, 0.0 4,-1.4 0, 0.0 3,-0.5 -0.253 30.0-123.0 -55.4 139.3 98.6 12.7 1.3 81 101 A T H > S+ 0 0 46 1,-0.2 4,-1.1 2,-0.2 3,-0.2 0.873 111.6 58.5 -51.0 -40.7 99.0 15.0 4.2 82 102 A A H >> S+ 0 0 0 1,-0.2 4,-2.6 2,-0.2 3,-0.6 0.934 101.6 55.1 -56.2 -46.7 95.4 14.4 5.2 83 103 A F H 3> S+ 0 0 2 -3,-0.5 4,-3.0 1,-0.2 -1,-0.2 0.872 96.6 65.6 -53.2 -43.8 96.0 10.7 5.5 84 104 A Q H 3< S+ 0 0 109 -4,-1.4 4,-0.3 1,-0.2 -1,-0.2 0.897 114.9 28.3 -46.6 -51.6 98.8 11.2 8.0 85 105 A F H X< S+ 0 0 49 -4,-1.1 3,-1.0 -3,-0.6 4,-0.4 0.923 122.7 49.3 -78.4 -47.1 96.5 12.6 10.6 86 106 A L H >< S+ 0 0 1 -4,-2.6 3,-1.1 1,-0.2 -2,-0.2 0.783 90.7 79.6 -64.4 -31.4 93.2 10.8 9.6 87 107 A Q T 3< S+ 0 0 76 -4,-3.0 -1,-0.2 -5,-0.3 -2,-0.1 0.777 95.5 47.3 -46.7 -35.2 94.8 7.4 9.5 88 108 A E T < S+ 0 0 161 -3,-1.0 -1,-0.3 -4,-0.3 2,-0.2 0.704 92.0 91.4 -84.4 -24.8 94.7 7.1 13.3 89 109 A I S < S- 0 0 9 -3,-1.1 40,-0.1 -4,-0.4 5,-0.1 -0.510 87.8-102.2 -79.5 140.4 91.1 8.2 14.0 90 110 A K >> - 0 0 89 -2,-0.2 4,-2.0 1,-0.2 3,-1.2 -0.391 29.0-136.1 -59.0 124.4 88.2 5.8 14.1 91 111 A P H 3> S+ 0 0 24 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.799 102.3 61.1 -54.4 -32.6 86.4 6.0 10.7 92 112 A E H 3> S+ 0 0 65 1,-0.2 4,-1.6 2,-0.2 -51,-0.3 0.837 108.4 45.7 -64.2 -32.3 82.9 6.0 12.4 93 113 A A H <> S+ 0 0 0 -3,-1.2 4,-2.6 2,-0.2 5,-0.3 0.901 110.3 51.6 -77.0 -43.6 84.0 9.2 14.1 94 114 A V H X S+ 0 0 1 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.932 112.4 46.7 -58.8 -46.3 85.5 10.8 11.0 95 115 A A H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -1,-0.2 0.929 114.3 46.3 -61.9 -46.3 82.3 10.2 9.1 96 116 A Y H X S+ 0 0 1 -4,-1.6 4,-2.2 -5,-0.2 5,-0.2 0.883 112.7 48.7 -66.2 -39.5 79.9 11.4 11.8 97 117 A I H X S+ 0 0 0 -4,-2.6 4,-2.5 -58,-0.3 5,-0.3 0.874 111.7 50.6 -67.4 -38.6 81.9 14.6 12.5 98 118 A T H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.3 5,-0.2 0.923 111.4 47.2 -64.0 -49.5 82.1 15.4 8.8 99 119 A I H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.973 118.1 41.0 -55.7 -58.3 78.3 15.0 8.3 100 120 A K H X S+ 0 0 2 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.845 115.2 48.6 -61.6 -41.6 77.4 17.1 11.4 101 121 A T H X S+ 0 0 11 -4,-2.5 4,-2.3 -5,-0.2 -1,-0.2 0.913 111.3 50.6 -69.4 -41.8 80.0 19.8 10.9 102 122 A T H X S+ 0 0 1 -4,-2.2 4,-1.6 -5,-0.3 -2,-0.2 0.919 111.0 46.6 -63.3 -45.2 79.1 20.3 7.3 103 123 A L H < S+ 0 0 3 -4,-2.1 4,-0.3 -5,-0.2 -1,-0.2 0.881 112.3 53.0 -65.0 -34.0 75.4 20.6 7.9 104 124 A A H >< S+ 0 0 24 -4,-1.8 3,-1.5 1,-0.2 -2,-0.2 0.904 106.2 50.7 -66.3 -43.7 76.1 23.0 10.8 105 125 A C H >< S+ 0 0 26 -4,-2.3 3,-1.5 1,-0.3 -1,-0.2 0.834 102.4 63.6 -63.6 -33.3 78.3 25.3 8.7 106 126 A L T 3< S+ 0 0 11 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.595 83.0 75.7 -67.6 -10.3 75.5 25.4 6.1 107 127 A T T < S+ 0 0 42 -3,-1.5 2,-0.5 -4,-0.3 -1,-0.3 0.449 77.8 96.5 -80.1 3.7 73.2 27.1 8.6 108 128 A S < - 0 0 41 -3,-1.5 265,-0.1 1,-0.1 266,-0.0 -0.803 66.9-155.6 -92.6 131.3 75.3 30.2 7.8 109 129 A A S S+ 0 0 46 -2,-0.5 -1,-0.1 264,-0.1 3,-0.1 0.842 85.7 18.8 -76.0 -31.2 73.6 32.4 5.2 110 130 A D S S+ 0 0 144 1,-0.2 2,-1.1 -3,-0.1 -2,-0.1 0.854 110.5 56.4-101.0 -81.6 76.9 33.9 4.1 111 131 A N + 0 0 91 1,-0.2 -1,-0.2 112,-0.0 -3,-0.1 -0.456 50.0 128.0 -70.3 94.0 80.2 32.2 4.9 112 132 A T + 0 0 1 -2,-1.1 112,-2.5 -3,-0.1 -1,-0.2 -0.214 31.8 150.0-129.3 35.2 80.3 28.7 3.6 113 133 A T B > -A 223 0A 34 110,-0.2 4,-2.0 1,-0.1 110,-0.3 -0.346 65.2-105.9 -65.7 157.2 83.6 29.0 1.7 114 134 A V H > S+ 0 0 1 108,-2.9 4,-2.1 1,-0.2 5,-0.2 0.793 121.3 58.1 -55.4 -24.5 85.6 25.8 1.4 115 135 A Q H > S+ 0 0 53 107,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.947 104.1 47.5 -70.6 -49.8 87.9 27.4 4.1 116 136 A A H > S+ 0 0 33 -3,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.916 117.2 42.7 -59.1 -44.3 85.3 27.8 6.7 117 137 A V H X S+ 0 0 1 -4,-2.0 4,-1.9 2,-0.2 -1,-0.2 0.946 116.4 44.2 -71.9 -45.8 83.9 24.4 6.3 118 138 A A H X S+ 0 0 0 -4,-2.1 4,-2.4 -5,-0.2 75,-0.3 0.839 113.5 54.4 -67.2 -31.5 87.2 22.5 6.1 119 139 A S H X S+ 0 0 32 -4,-2.5 4,-2.1 -5,-0.2 -1,-0.2 0.932 108.7 46.8 -65.8 -46.3 88.5 24.6 9.0 120 140 A A H X S+ 0 0 32 -4,-2.1 4,-1.4 -5,-0.2 -2,-0.2 0.832 114.3 48.4 -65.2 -33.3 85.5 23.6 11.2 121 141 A I H X S+ 0 0 0 -4,-1.9 4,-2.9 2,-0.2 -2,-0.2 0.901 109.9 50.7 -74.1 -41.2 85.9 20.0 10.2 122 142 A G H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.917 109.0 52.0 -62.3 -43.7 89.7 19.9 10.9 123 143 A R H X S+ 0 0 162 -4,-2.1 4,-1.2 1,-0.2 -1,-0.2 0.889 113.8 43.0 -58.8 -43.8 89.2 21.4 14.3 124 144 A 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4,-1.5 0, 0.0 3,-1.0 -0.196 44.1-107.9 -59.0 149.9 53.7 54.0 27.4 455 475 A F H 3> S+ 0 0 9 1,-0.3 4,-3.1 2,-0.2 5,-0.3 0.855 115.2 58.7 -46.4 -50.2 52.9 51.0 29.6 456 476 A P H 3> S+ 0 0 93 0, 0.0 4,-1.9 0, 0.0 -1,-0.3 0.884 107.9 48.6 -52.3 -36.5 49.2 51.8 30.2 457 477 A E H <> S+ 0 0 106 -3,-1.0 4,-2.9 2,-0.2 -2,-0.2 0.892 109.9 50.9 -69.5 -38.9 48.7 51.7 26.4 458 478 A R H X S+ 0 0 5 -4,-1.5 4,-1.8 1,-0.2 -1,-0.2 0.930 112.4 46.8 -63.2 -43.0 50.5 48.4 26.1 459 479 A I H X S+ 0 0 15 -4,-3.1 4,-1.8 1,-0.2 -1,-0.2 0.839 111.4 51.9 -64.9 -34.9 48.2 47.1 28.9 460 480 A K H X S+ 0 0 125 -4,-1.9 4,-2.6 -5,-0.3 -2,-0.2 0.912 104.9 58.2 -66.5 -42.3 45.3 48.6 27.0 461 481 A F H X S+ 0 0 39 -4,-2.9 4,-0.6 1,-0.2 -2,-0.2 0.903 107.7 43.9 -55.5 -48.4 46.5 46.8 23.9 462 482 A I H >< S+ 0 0 0 -4,-1.8 3,-1.3 1,-0.2 7,-0.2 0.956 113.6 50.1 -65.8 -47.1 46.3 43.3 25.4 463 483 A E H >< S+ 0 0 96 -4,-1.8 3,-2.2 1,-0.3 4,-0.2 0.903 104.2 57.3 -58.9 -43.6 43.0 43.8 27.1 464 484 A E H 3< S+ 0 0 130 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23.6 524 544 A Q H > S+ 0 0 1 -4,-0.4 4,-2.6 2,-0.2 -1,-0.2 0.936 112.3 44.5 -71.3 -46.3 73.2 54.7 27.0 525 545 A H H > S+ 0 0 3 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.889 115.8 46.0 -64.9 -42.0 76.6 53.6 28.3 526 546 A F H X S+ 0 0 7 -4,-3.3 4,-1.8 2,-0.2 5,-0.2 0.957 115.1 47.4 -66.6 -44.3 78.4 56.5 26.6 527 547 A S H X>S+ 0 0 1 -4,-2.5 5,-2.4 1,-0.2 4,-0.8 0.879 114.8 47.0 -62.2 -38.0 75.7 59.0 27.9 528 548 A A H <5S+ 0 0 0 -4,-2.6 -1,-0.2 3,-0.2 -2,-0.2 0.903 112.5 46.7 -71.5 -42.8 75.9 57.5 31.4 529 549 A M H <5S+ 0 0 12 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.741 122.5 37.5 -72.7 -21.9 79.7 57.4 31.7 530 550 A L H <5S- 0 0 5 -4,-1.8 318,-3.9 -5,-0.2 -1,-0.2 0.486 105.3-130.0-103.2 -7.4 79.8 61.0 30.4 531 551 A R T <5 + 0 0 72 -4,-0.8 319,-2.5 316,-0.2 2,-1.0 0.923 41.8 170.8 56.5 47.7 76.7 62.1 32.2 532 552 A D >< - 0 0 10 -5,-2.4 4,-3.7 316,-0.2 -1,-0.2 -0.790 16.9-172.5 -92.7 101.9 75.2 63.6 29.1 533 553 A E H > S+ 0 0 63 -2,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.827 85.3 48.4 -63.3 -35.0 71.6 64.5 29.9 534 554 A V H > S+ 0 0 86 2,-0.2 4,-1.0 1,-0.1 -1,-0.2 0.906 117.5 41.0 -75.9 -38.5 70.7 65.4 26.3 535 555 A G H >> S+ 0 0 0 2,-0.2 4,-1.6 1,-0.2 3,-0.7 0.945 114.7 52.4 -70.6 -46.3 72.3 62.2 25.0 536 556 A G H 3<>S+ 0 0 0 -4,-3.7 5,-2.2 1,-0.3 6,-0.4 0.861 105.1 56.1 -56.5 -37.1 70.8 60.2 27.8 537 557 A R H 3<5S+ 0 0 130 -4,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.812 101.3 56.2 -66.9 -32.4 67.4 61.5 27.1 538 558 A A H <<5S+ 0 0 6 -4,-1.0 12,-0.7 -3,-0.7 -1,-0.2 0.875 115.0 40.5 -67.8 -40.4 67.4 60.4 23.5 539 559 A V T <5S- 0 0 1 -4,-1.6 3,-0.3 -16,-0.1 9,-0.1 -0.148 122.7 -92.6 -84.2-159.1 68.1 56.9 24.7 540 560 A N T 5S+ 0 0 7 -20,-0.2 321,-0.3 322,-0.2 -3,-0.2 0.072 81.7 124.4-118.3 43.2 65.9 56.4 27.7 541 561 A L < + 0 0 0 -5,-2.2 -4,-0.2 -6,-0.1 316,-0.2 0.574 66.0 63.2 -68.8 -12.3 67.9 57.4 30.8 542 562 A L S S- 0 0 35 -6,-0.4 2,-0.7 -3,-0.3 318,-0.2 -0.922 93.8-104.0-119.6 141.4 65.5 60.0 32.1 543 563 A P + 0 0 68 0, 0.0 2,-0.2 0, 0.0 315,-0.1 -0.458 53.2 170.8 -64.7 107.4 61.9 59.6 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< S+ 0 0 6 -4,-1.5 -1,-0.2 2,-0.2 -2,-0.2 0.713 113.0 53.9 -80.2 -16.5 78.8 54.7 36.8 817 837 A E H < S+ 0 0 65 -4,-1.4 -2,-0.2 -5,-0.2 -1,-0.2 0.892 118.5 35.1 -79.1 -39.5 78.6 56.5 40.1 818 838 A S H < S+ 0 0 87 -4,-2.1 2,-0.4 -5,-0.2 -2,-0.2 0.425 118.9 56.0 -92.5 -3.0 81.5 54.6 41.6 819 839 A C < - 0 0 38 -4,-0.7 2,-0.7 -5,-0.2 3,-0.1 -0.986 50.2-166.7-140.9 134.1 83.5 54.3 38.4 820 840 A D > - 0 0 59 -2,-0.4 4,-3.0 1,-0.2 5,-0.3 -0.774 19.7-177.4-111.5 79.7 85.0 56.7 35.8 821 841 A V H > S+ 0 0 10 -2,-0.7 4,-1.9 1,-0.2 -1,-0.2 0.785 78.1 52.2 -50.1 -36.8 85.8 54.1 33.2 822 842 A L H > S+ 0 0 5 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.943 113.4 42.5 -68.5 -47.9 87.3 56.6 30.8 823 843 A A H > S+ 0 0 20 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.887 114.8 52.0 -65.0 -37.1 89.7 58.0 33.4 824 844 A D H < S+ 0 0 80 -4,-3.0 -1,-0.2 2,-0.2 -2,-0.2 0.858 109.9 49.7 -66.1 -33.3 90.3 54.4 34.5 825 845 A F H >X S+ 0 0 2 -4,-1.9 3,-1.9 -5,-0.3 4,-1.1 0.931 107.7 53.7 -69.3 -44.8 91.1 53.6 30.9 826 846 A Y H >< S+ 0 0 83 -4,-2.8 3,-0.7 1,-0.3 -2,-0.2 0.919 101.8 58.1 -54.7 -46.9 93.4 56.6 30.8 827 847 A D T 3< S+ 0 0 117 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.275 106.1 53.9 -70.1 15.8 95.3 55.3 33.8 828 848 A Q T <4 S+ 0 0 72 -3,-1.9 4,-0.4 -5,-0.1 -1,-0.2 0.656 111.5 36.7-118.5 -32.7 95.9 52.2 31.8 829 849 A F S << S+ 0 0 16 -4,-1.1 5,-0.3 -3,-0.7 -2,-0.1 -0.136 101.6 79.3-113.0 34.9 97.5 53.5 28.6 830 850 A A S S+ 0 0 49 3,-0.1 -3,-0.1 -5,-0.1 -1,-0.1 0.831 102.4 25.6-101.0 -59.0 99.5 56.2 30.3 831 851 A D S S+ 0 0 99 1,-0.1 -2,-0.1 -4,-0.1 -3,-0.1 0.990 131.6 36.7 -69.3 -65.4 102.5 54.4 31.7 832 852 A Q S S+ 0 0 80 -4,-0.4 -3,-0.1 -129,-0.0 -1,-0.1 0.900 118.3 58.4 -55.3 -45.0 102.7 51.4 29.4 833 853 A L S S+ 0 0 6 -5,-0.2 -3,-0.1 2,-0.0 -147,-0.1 0.444 89.4 30.2 -67.9-153.7 101.7 53.5 26.4 834 854 A H - 0 0 33 -5,-0.3 -148,-0.1 -134,-0.0 -149,-0.0 0.513 60.0-150.7 -4.6 126.8 103.1 56.6 24.7 835 855 A E - 0 0 54 -135,-0.1 -2,-0.0 0, 0.0 -145,-0.0 0.911 66.4 -31.3 -74.4 -96.7 106.9 56.9 24.9 836 856 A S S S+ 0 0 87 3,-0.0 -2,-0.0 0, 0.0 0, 0.0 0.919 125.9 58.5 -91.1 -75.0 108.0 60.6 24.9 837 857 A Q + 0 0 95 1,-0.1 3,-0.1 3,-0.0 -3,-0.0 0.730 56.1 161.4 -19.4 -93.0 105.6 62.7 22.8 838 858 A L + 0 0 64 1,-0.2 2,-0.3 -153,-0.0 -1,-0.1 0.888 38.4 110.1 64.7 42.6 102.2 62.1 24.6 839 859 A D + 0 0 61 2,-0.1 2,-0.7 3,-0.1 -1,-0.2 -0.828 51.2 38.0-137.7 176.5 100.4 65.1 23.1 840 860 A K S S+ 0 0 216 -2,-0.3 -159,-0.0 1,-0.2 -1,-0.0 0.048 107.2 68.4 70.8 -28.1 97.6 66.0 20.7 841 861 A M S S+ 0 0 26 -2,-0.7 -1,-0.2 -160,-0.1 -159,-0.1 0.950 81.4 81.0 -83.7 -56.5 95.6 63.0 21.9 842 862 A P + 0 0 46 0, 0.0 -3,-0.1 0, 0.0 -161,-0.0 0.631 32.5 111.6 -33.3-165.4 94.5 63.8 25.5 843 863 A A - 0 0 74 2,-0.1 3,-0.1 1,-0.0 -165,-0.0 0.942 59.5-132.6 85.0 77.1 91.7 66.0 26.9 844 864 A L - 0 0 74 1,-0.1 3,-0.1 -166,-0.0 -169,-0.1 -0.293 34.1-100.6 -54.3 134.5 89.2 63.7 28.6 845 865 A P - 0 0 14 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.305 45.9 -97.5 -61.0 144.8 85.7 64.6 27.5 846 866 A A - 0 0 86 1,-0.1 2,-0.3 -3,-0.1 0, 0.0 -0.259 31.9-114.7 -64.5 148.6 83.8 66.7 30.0 847 867 A K - 0 0 105 1,-0.1 -316,-0.2 -3,-0.1 -317,-0.1 -0.678 36.2-140.4 -83.0 133.7 81.3 65.2 32.4 848 868 A G - 0 0 29 -318,-3.9 -316,-0.2 -2,-0.3 -1,-0.1 0.018 22.7 -97.7 -84.4-166.3 77.7 66.4 31.8 849 869 A N S S+ 0 0 148 2,-0.1 -317,-0.2 0, 0.0 2,-0.1 0.231 70.8 134.1-100.2 13.0 74.8 67.4 34.0 850 870 A L - 0 0 9 -319,-2.5 2,-0.8 -320,-0.2 3,-0.1 -0.399 51.4-139.8 -66.5 136.4 73.0 64.1 33.9 851 871 A N > - 0 0 81 1,-0.1 3,-2.3 -2,-0.1 4,-0.2 -0.866 7.2-159.1 -99.3 104.3 71.8 62.8 37.2 852 872 A L G > S+ 0 0 5 -2,-0.8 3,-1.6 1,-0.3 4,-0.3 0.749 87.6 68.2 -54.1 -25.8 72.4 59.1 37.2 853 873 A R G > S+ 0 0 134 1,-0.3 3,-1.2 2,-0.2 4,-0.3 0.719 84.9 70.5 -68.2 -20.3 69.8 58.7 40.0 854 874 A D G < S+ 0 0 62 -3,-2.3 3,-0.4 1,-0.3 -1,-0.3 0.548 83.1 71.2 -74.2 -6.2 67.1 59.6 37.5 855 875 A I G X S+ 0 0 0 -3,-1.6 3,-0.7 1,-0.2 -1,-0.3 0.724 87.1 65.3 -79.0 -22.3 67.7 56.3 35.8 856 876 A L T < S+ 0 0 53 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.750 107.2 40.8 -71.3 -21.3 66.1 54.6 38.8 857 877 A E T 3 S+ 0 0 144 -3,-0.4 2,-0.6 -4,-0.3 -1,-0.2 0.335 88.0 113.4-107.4 4.8 62.8 56.4 37.9 858 878 A S < - 0 0 2 -3,-0.7 3,-0.4 -317,-0.2 -318,-0.1 -0.704 46.5-166.0 -85.2 115.7 63.0 55.9 34.1 859 879 A D S S+ 0 0 74 -2,-0.6 -1,-0.1 -315,-0.2 -318,-0.1 0.871 86.8 36.9 -65.4 -40.6 60.3 53.6 32.7 860 880 A F S S+ 0 0 11 -318,-0.2 2,-1.4 1,-0.2 -1,-0.2 0.412 89.2 92.6 -99.0 2.7 61.7 53.0 29.3 861 881 A A + 0 0 0 -3,-0.4 -1,-0.2 -321,-0.3 -343,-0.1 -0.399 54.3 171.2 -87.9 54.9 65.4 52.9 30.2 862 882 A F 0 0 15 -2,-1.4 -343,-0.7 -345,-0.5 -322,-0.2 -0.368 360.0 360.0 -60.0 160.9 65.4 49.2 30.6 863 883 A A 0 0 5 -345,-0.2 -344,-0.2 -58,-0.1 -346,-0.1 0.223 360.0 360.0 63.8 360.0 69.1 48.2 31.0