==== 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 TRANSFERASE 29-MAR-10 3MCZ . COMPND 2 MOLECULE: O-METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BURKHOLDERIA THAILANDENSIS; . AUTHOR M.E.CUFF,H.LI,J.BEARDEN,A.JOACHIMIAK,MIDWEST CENTER FOR STRU . 673 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27116.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 516 76.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 49 7.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 46 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.6 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 . 37 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 107 15.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 240 35.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.5 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 2 1 2 5 4 4 0 2 5 2 0 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 1 4 2 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 . 2 0 0 2 0 0 4 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 . 0 2 0 0 0 2 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 8 A T > 0 0 100 0, 0.0 3,-1.9 0, 0.0 152,-0.0 0.000 360.0 360.0 360.0 134.7 -4.2 54.9 -1.1 2 9 A I T 3 + 0 0 47 1,-0.3 328,-0.1 327,-0.0 151,-0.1 0.840 360.0 63.7 -64.0 -37.2 -2.1 57.1 1.3 3 10 A Y T 3 S+ 0 0 10 150,-0.2 327,-3.1 326,-0.1 -1,-0.3 0.623 76.4 121.9 -58.3 -18.7 -4.6 60.0 1.4 4 11 A E S < S- 0 0 51 -3,-1.9 326,-0.0 325,-0.3 324,-0.0 -0.122 74.5 -83.2 -52.6 148.2 -7.2 57.6 3.0 5 12 A S - 0 0 91 324,-0.1 2,-0.3 1,-0.1 325,-0.2 0.153 44.4-143.7 -63.7 170.9 -8.4 58.9 6.4 6 13 A T - 0 0 30 323,-0.2 -1,-0.1 -3,-0.1 -3,-0.0 -0.935 18.9 -88.3-140.1 158.7 -6.8 58.5 9.8 7 14 A E - 0 0 150 -2,-0.3 281,-1.1 2,-0.1 282,-0.5 -0.215 21.7-133.8 -65.5 145.4 -7.5 58.0 13.6 8 15 A D S S+ 0 0 99 279,-0.2 280,-0.4 280,-0.1 2,-0.4 0.884 93.4 48.9 -58.8 -38.8 -8.1 60.7 16.1 9 16 A K + 0 0 162 278,-0.1 -2,-0.1 279,-0.1 396,-0.1 -0.857 44.2 160.9-115.9 138.5 -5.7 58.9 18.5 10 17 A A + 0 0 47 394,-0.7 -1,-0.1 -2,-0.4 394,-0.0 -0.048 30.0 155.9-136.8 28.6 -2.1 57.6 18.0 11 18 A A - 0 0 50 395,-0.1 2,-0.3 1,-0.1 395,-0.3 -0.318 42.9-129.1 -67.9 138.4 -1.0 57.4 21.7 12 19 A L + 0 0 21 393,-2.5 408,-0.2 1,-0.1 3,-0.1 -0.704 29.9 175.8 -75.3 137.0 1.8 54.9 22.8 13 20 A T + 0 0 116 -2,-0.3 2,-0.3 1,-0.2 -1,-0.1 0.229 52.5 45.0-135.1 14.5 0.4 53.0 25.8 14 21 A S S > S- 0 0 41 1,-0.1 4,-1.7 0, 0.0 -1,-0.2 -0.983 73.9-121.4-154.8 153.5 3.1 50.5 26.7 15 22 A V H > S+ 0 0 39 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.836 113.8 59.8 -65.4 -33.1 6.9 50.3 27.2 16 23 A V H > S+ 0 0 94 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.947 105.8 47.2 -56.6 -47.9 7.0 47.6 24.5 17 24 A D H > S+ 0 0 71 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.884 110.5 54.6 -65.3 -33.3 5.5 50.1 22.0 18 25 A L H X S+ 0 0 0 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.945 110.0 43.3 -64.8 -48.9 8.0 52.8 23.2 19 26 A V H X S+ 0 0 29 -4,-2.6 4,-1.2 2,-0.2 -2,-0.2 0.885 113.8 53.3 -64.0 -38.5 11.1 50.6 22.5 20 27 A K H X S+ 0 0 119 -4,-2.4 4,-1.2 -5,-0.2 3,-0.5 0.934 108.3 50.0 -61.9 -43.2 9.6 49.5 19.2 21 28 A L H < S+ 0 0 15 -4,-2.5 3,-0.5 1,-0.2 4,-0.3 0.903 109.8 49.5 -62.2 -43.4 9.1 53.1 18.2 22 29 A S H < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 3,-0.2 0.746 118.7 41.0 -65.0 -23.3 12.7 54.1 19.1 23 30 A D H >< S+ 0 0 32 -4,-1.2 3,-1.7 -3,-0.5 4,-0.3 0.546 88.1 91.5 -99.3 -14.9 13.9 51.0 17.0 24 31 A Q T >X + 0 0 40 -4,-1.2 3,-0.9 -3,-0.5 4,-0.9 0.656 65.0 79.7 -70.3 -14.9 11.6 51.3 14.0 25 32 A Y H 3> S+ 0 0 0 -4,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.795 80.2 71.5 -58.2 -29.7 13.9 53.4 11.9 26 33 A R H <> S+ 0 0 7 -3,-1.7 4,-1.9 1,-0.2 -1,-0.2 0.890 92.7 53.5 -58.0 -42.3 15.9 50.3 11.0 27 34 A Q H <> S+ 0 0 26 -3,-0.9 4,-2.0 -4,-0.3 -1,-0.2 0.893 106.6 53.4 -61.3 -38.8 13.2 48.9 8.8 28 35 A S H X S+ 0 0 0 -4,-0.9 4,-2.9 -3,-0.2 -1,-0.2 0.952 107.8 50.7 -54.6 -51.4 13.1 52.2 6.8 29 36 A A H X S+ 0 0 3 -4,-2.0 4,-2.5 1,-0.2 -2,-0.2 0.856 107.1 53.9 -59.2 -38.5 16.8 52.0 6.2 30 37 A I H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -1,-0.2 0.942 113.2 42.0 -61.4 -50.4 16.5 48.4 4.9 31 38 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 1,-0.2 5,-0.2 0.902 112.3 54.5 -62.8 -42.7 13.9 49.4 2.3 32 39 A H H X S+ 0 0 10 -4,-2.9 4,-2.6 -5,-0.2 -2,-0.2 0.923 110.4 47.2 -56.1 -45.4 15.8 52.5 1.4 33 40 A Y H X S+ 0 0 21 -4,-2.5 4,-2.4 2,-0.2 6,-0.2 0.934 110.7 49.7 -62.2 -48.2 18.9 50.4 0.7 34 41 A A H <>S+ 0 0 0 -4,-2.3 5,-2.3 1,-0.2 6,-0.5 0.886 115.7 44.2 -61.6 -37.8 17.1 47.8 -1.4 35 42 A V H ><5S+ 0 0 7 -4,-2.2 3,-1.1 3,-0.2 -1,-0.2 0.921 112.5 51.1 -72.0 -45.2 15.5 50.5 -3.5 36 43 A A H 3<5S+ 0 0 41 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.845 114.1 42.3 -63.3 -41.2 18.7 52.7 -3.9 37 44 A D T 3<5S- 0 0 48 -4,-2.4 -1,-0.3 -5,-0.2 -2,-0.2 0.372 108.4-127.2 -87.1 3.8 20.8 49.8 -5.0 38 45 A K T X>5 + 0 0 114 -3,-1.1 3,-0.9 -5,-0.2 4,-0.7 0.876 51.1 158.4 52.2 42.9 18.0 48.6 -7.3 39 46 A L H >>< + 0 0 0 -5,-2.3 4,-1.4 1,-0.2 3,-0.9 0.876 65.2 61.0 -62.0 -36.9 18.2 45.0 -5.8 40 47 A F H 34 S+ 0 0 1 -6,-0.5 -1,-0.2 1,-0.3 45,-0.2 0.653 92.7 63.9 -73.0 -14.6 14.6 44.2 -6.8 41 48 A D H X4 S+ 0 0 44 -3,-0.9 3,-0.8 2,-0.2 -1,-0.3 0.844 104.9 47.6 -70.7 -36.8 15.4 44.7 -10.5 42 49 A L H X< S+ 0 0 29 -3,-0.9 3,-1.0 -4,-0.7 -2,-0.2 0.894 108.9 53.9 -68.4 -39.8 17.8 41.7 -10.2 43 50 A T T 3< S+ 0 0 0 -4,-1.4 42,-2.4 1,-0.2 -1,-0.2 0.206 70.5 105.6 -87.6 16.9 15.2 39.6 -8.4 44 51 A Q T < S+ 0 0 81 -3,-0.8 2,-0.3 40,-0.2 -1,-0.2 0.796 95.0 33.7 -60.7 -27.4 12.5 40.0 -11.1 45 52 A T S < S- 0 0 85 -3,-1.0 38,-0.1 -4,-0.2 40,-0.0 -0.905 117.4 -76.6-121.5 160.1 13.6 36.5 -11.7 46 53 A G - 0 0 30 -2,-0.3 2,-0.4 38,-0.1 38,-0.2 -0.246 52.3-179.4 -58.5 133.1 14.8 34.0 -9.1 47 54 A R B -A 83 0A 76 36,-2.4 36,-2.9 -4,-0.1 -4,-0.0 -0.998 21.7-136.3-133.9 142.9 18.3 34.4 -7.8 48 55 A T > - 0 0 41 -2,-0.4 4,-2.6 34,-0.3 3,-0.2 -0.459 35.4-108.1 -80.9 160.4 20.5 32.6 -5.3 49 56 A P H > S+ 0 0 17 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.885 122.5 57.2 -57.1 -36.8 22.5 34.5 -2.7 50 57 A A H > S+ 0 0 40 2,-0.2 4,-2.3 1,-0.2 5,-0.1 0.895 109.3 44.9 -55.4 -44.5 25.6 33.5 -4.7 51 58 A E H > S+ 0 0 92 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.913 114.1 47.5 -69.6 -45.3 24.2 35.1 -7.8 52 59 A V H X S+ 0 0 1 -4,-2.6 4,-2.1 2,-0.2 6,-0.2 0.927 114.3 48.7 -57.5 -45.1 23.0 38.3 -6.0 53 60 A A H X>S+ 0 0 5 -4,-2.8 5,-1.9 -5,-0.2 4,-1.3 0.887 110.4 49.6 -65.3 -42.1 26.5 38.5 -4.4 54 61 A A H <5S+ 0 0 84 -4,-2.3 -1,-0.2 1,-0.2 3,-0.2 0.913 112.5 48.7 -62.9 -43.6 28.4 38.0 -7.6 55 62 A S H <5S+ 0 0 77 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.872 123.2 30.1 -61.6 -44.7 26.2 40.8 -9.3 56 63 A F H <5S- 0 0 40 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.387 107.3-114.8 -99.2 -3.7 26.6 43.3 -6.6 57 64 A G T <5 + 0 0 51 -4,-1.3 2,-0.2 -3,-0.2 -3,-0.2 0.866 64.4 149.4 68.1 38.2 30.1 42.4 -5.3 58 65 A X < - 0 0 17 -5,-1.9 2,-0.4 -6,-0.2 397,-0.3 -0.606 58.9 -96.9 -97.1 160.4 28.8 41.3 -1.9 59 66 A V > - 0 0 42 395,-2.7 4,-2.7 -2,-0.2 3,-0.3 -0.653 37.5-134.0 -66.1 125.4 30.0 38.7 0.6 60 67 A E H > S+ 0 0 112 -2,-0.4 4,-2.3 1,-0.2 5,-0.2 0.902 102.3 51.7 -54.8 -47.1 27.8 35.8 -0.1 61 68 A G H > S+ 0 0 36 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.871 112.5 46.1 -59.9 -38.4 27.0 35.0 3.5 62 69 A K H > S+ 0 0 12 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.894 108.7 54.4 -73.2 -38.2 25.9 38.7 4.1 63 70 A A H X S+ 0 0 1 -4,-2.7 4,-2.6 391,-0.2 -2,-0.2 0.903 107.0 53.8 -60.2 -40.7 23.8 38.8 0.9 64 71 A A H X S+ 0 0 18 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.906 106.1 51.5 -58.3 -45.5 22.0 35.7 2.3 65 72 A I H X S+ 0 0 7 -4,-1.6 4,-2.1 1,-0.2 562,-0.2 0.924 112.7 45.7 -58.4 -45.1 21.3 37.5 5.5 66 73 A L H X S+ 0 0 2 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.926 111.8 50.6 -64.0 -44.6 19.8 40.5 3.7 67 74 A L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.899 109.4 51.4 -65.7 -41.1 17.7 38.4 1.3 68 75 A H H X S+ 0 0 18 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.913 110.0 49.0 -58.3 -43.4 16.3 36.4 4.2 69 76 A A H X S+ 0 0 4 -4,-2.1 4,-1.7 554,-0.3 -2,-0.2 0.898 111.3 50.0 -65.0 -38.4 15.3 39.6 6.0 70 77 A L H <>S+ 0 0 0 -4,-2.4 5,-2.4 2,-0.2 6,-0.8 0.888 110.6 50.0 -65.5 -37.6 13.7 40.9 2.7 71 78 A A H ><5S+ 0 0 16 -4,-2.4 3,-1.6 4,-0.2 -2,-0.2 0.943 108.9 51.8 -63.8 -46.3 11.8 37.6 2.3 72 79 A A H 3<5S+ 0 0 17 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.821 105.2 56.7 -59.9 -35.1 10.6 37.8 5.9 73 80 A L T 3<5S- 0 0 23 -4,-1.7 271,-2.3 -5,-0.2 -1,-0.3 0.609 120.6-109.5 -68.4 -13.9 9.3 41.4 5.2 74 81 A G T < 5S+ 0 0 19 -3,-1.6 15,-0.3 -4,-0.5 14,-0.2 0.601 93.2 109.8 90.2 15.6 7.1 40.0 2.3 75 82 A L S -B 82 0A 47 3,-3.1 3,-2.1 -2,-0.7 2,-0.4 -0.958 67.3 -44.2-118.4 110.1 11.8 29.0 -3.5 80 87 A G T 3 S- 0 0 66 -2,-0.5 -2,-0.0 1,-0.3 0, 0.0 -0.628 124.9 -28.5 67.1-121.3 14.4 26.3 -2.8 81 88 A D T 3 S+ 0 0 124 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.285 122.4 96.4-102.1 6.7 17.6 28.4 -2.5 82 89 A A E < - B 0 79A 29 -3,-2.1 -3,-3.1 -34,-0.2 2,-0.4 -0.724 57.9-151.2-104.5 149.5 16.3 31.1 -4.9 83 90 A F E +AB 47 78A 1 -36,-2.9 -36,-2.4 -2,-0.3 2,-0.3 -0.968 18.6 170.9-120.0 133.5 14.7 34.5 -4.1 84 91 A R E - B 0 77A 109 -7,-2.0 -7,-2.9 -2,-0.4 -40,-0.2 -0.945 38.3 -84.7-139.1 155.4 12.3 36.3 -6.4 85 92 A N E - B 0 76A 15 -42,-2.4 -9,-0.2 -2,-0.3 -10,-0.1 -0.301 36.5-131.7 -60.3 139.8 10.1 39.4 -6.0 86 93 A T > - 0 0 25 -11,-1.5 4,-3.0 1,-0.1 5,-0.2 -0.318 35.1 -96.2 -77.2 171.1 6.6 39.1 -4.5 87 94 A A H > S+ 0 0 87 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.928 125.9 50.4 -56.0 -48.6 3.6 40.7 -6.3 88 95 A L H > S+ 0 0 21 -14,-0.2 4,-2.4 1,-0.2 5,-0.4 0.939 113.1 45.6 -55.5 -50.5 3.9 43.9 -4.2 89 96 A T H > S+ 0 0 0 -15,-0.3 4,-2.4 1,-0.2 5,-0.3 0.931 111.8 51.4 -60.7 -44.8 7.6 44.3 -4.9 90 97 A E H X S+ 0 0 67 -4,-3.0 4,-0.5 1,-0.2 -1,-0.2 0.939 115.4 42.2 -61.4 -42.9 7.2 43.6 -8.6 91 98 A R H < S+ 0 0 132 -4,-2.5 8,-0.5 -5,-0.2 -1,-0.2 0.883 131.1 17.5 -71.5 -42.1 4.4 46.2 -8.9 92 99 A Y H < S+ 0 0 32 -4,-2.4 9,-3.0 -5,-0.2 10,-0.2 0.602 124.5 45.9-111.6 -14.3 5.9 49.1 -6.8 93 100 A L H < S+ 0 0 4 -4,-2.4 2,-0.4 -5,-0.4 -53,-0.2 0.288 84.5 94.5-122.2 9.7 9.6 48.5 -6.3 94 101 A T S >< S- 0 0 2 -4,-0.5 3,-2.1 -5,-0.3 6,-0.2 -0.902 70.9-136.1-102.8 133.5 10.8 47.6 -9.8 95 102 A T T 3 S+ 0 0 48 -2,-0.4 -1,-0.1 1,-0.3 5,-0.1 0.757 102.2 55.4 -62.1 -25.2 12.2 50.5 -11.9 96 103 A T T 3 S+ 0 0 104 3,-0.0 2,-0.3 2,-0.0 -1,-0.3 0.500 84.5 107.0 -85.7 -6.2 10.4 49.4 -15.0 97 104 A S X - 0 0 27 -3,-2.1 3,-2.0 1,-0.1 -6,-0.0 -0.601 69.0-139.8 -81.8 137.0 6.9 49.3 -13.4 98 105 A A T 3 S+ 0 0 104 -2,-0.3 -1,-0.1 1,-0.3 -6,-0.1 0.719 108.3 50.3 -56.7 -23.1 4.4 52.0 -14.3 99 106 A D T 3 S+ 0 0 48 -8,-0.5 -1,-0.3 -5,-0.1 -4,-0.1 0.296 79.1 146.2-101.0 10.2 3.5 52.0 -10.5 100 107 A Y < - 0 0 52 -3,-2.0 -7,-0.2 -6,-0.2 -8,-0.1 -0.186 34.7-163.2 -51.7 128.3 7.1 52.3 -9.3 101 108 A I >> + 0 0 1 -9,-3.0 4,-2.1 1,-0.2 3,-0.7 0.133 49.9 123.6-100.7 22.0 7.4 54.3 -6.0 102 109 A G H 3> S+ 0 0 4 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.903 70.2 53.3 -46.6 -52.7 11.1 54.9 -6.3 103 110 A P H 3> S+ 0 0 36 0, 0.0 4,-2.3 0, 0.0 46,-0.3 0.858 108.7 49.4 -56.6 -38.1 10.8 58.7 -6.2 104 111 A I H <> S+ 0 0 5 -3,-0.7 4,-2.2 2,-0.2 -2,-0.2 0.944 113.7 45.8 -63.5 -50.6 8.8 58.6 -2.9 105 112 A V H X S+ 0 0 0 -4,-2.1 4,-3.1 1,-0.2 5,-0.2 0.929 114.3 48.9 -59.6 -42.0 11.3 56.2 -1.3 106 113 A E H X S+ 0 0 45 -4,-3.1 4,-2.1 -5,-0.2 -1,-0.2 0.888 108.9 51.8 -66.6 -41.1 14.2 58.4 -2.5 107 114 A H H < S+ 0 0 11 -4,-2.3 4,-0.3 -5,-0.3 -1,-0.2 0.919 113.0 47.5 -60.6 -44.3 12.6 61.6 -1.2 108 115 A Q H >< S+ 0 0 14 -4,-2.2 3,-1.7 1,-0.2 -2,-0.2 0.943 111.7 47.0 -65.7 -48.8 12.2 59.9 2.1 109 116 A Y H >< S+ 0 0 41 -4,-3.1 3,-1.5 1,-0.3 4,-0.2 0.840 101.6 66.6 -68.4 -23.3 15.7 58.5 2.5 110 117 A L T 3< S+ 0 0 30 -4,-2.1 -1,-0.3 1,-0.2 3,-0.2 0.619 97.4 55.2 -68.5 -11.3 17.2 61.8 1.4 111 118 A Q T X> S+ 0 0 3 -3,-1.7 3,-1.4 -4,-0.3 4,-1.2 0.391 76.3 105.2 -97.4 6.3 15.8 63.3 4.7 112 119 A W T <4 S+ 0 0 9 -3,-1.5 3,-0.2 1,-0.3 -1,-0.1 0.849 81.2 44.2 -55.3 -45.0 17.6 60.7 6.9 113 120 A D T 34 S+ 0 0 103 -4,-0.2 -1,-0.3 -3,-0.2 4,-0.1 0.598 106.1 62.6 -77.1 -12.8 20.3 63.1 8.2 114 121 A N T X4 S+ 0 0 12 -3,-1.4 3,-1.6 1,-0.1 -1,-0.2 0.869 90.7 64.6 -80.9 -34.7 18.0 66.0 8.8 115 122 A W G >< S+ 0 0 0 -4,-1.2 3,-1.6 1,-0.3 -2,-0.1 0.870 95.7 55.1 -62.6 -40.1 15.8 64.4 11.5 116 123 A P G 3 S+ 0 0 65 0, 0.0 3,-0.4 0, 0.0 -1,-0.3 0.592 98.5 68.2 -68.4 -5.3 18.5 64.0 14.2 117 124 A R G X> + 0 0 99 -3,-1.6 4,-1.6 1,-0.2 3,-1.1 0.193 61.4 117.2-100.0 19.5 19.1 67.7 13.8 118 125 A L H <> + 0 0 0 -3,-1.6 4,-2.6 1,-0.3 5,-0.2 0.833 68.3 60.7 -47.4 -46.3 15.8 68.6 15.3 119 126 A G H 3> S+ 0 0 13 -3,-0.4 4,-0.7 1,-0.2 -1,-0.3 0.837 106.1 46.7 -55.2 -37.2 17.5 70.4 18.2 120 127 A E H <4 S+ 0 0 92 -3,-1.1 4,-0.3 2,-0.2 -1,-0.2 0.874 111.7 50.4 -71.5 -41.6 19.1 72.8 15.8 121 128 A I H >< S+ 0 0 0 -4,-1.6 3,-1.4 1,-0.2 -2,-0.2 0.910 107.1 54.2 -63.1 -44.2 15.9 73.5 13.9 122 129 A L H 3< S+ 0 0 0 -4,-2.6 269,-2.7 1,-0.3 -1,-0.2 0.766 111.3 46.6 -60.4 -27.8 14.0 74.2 17.0 123 130 A R T 3< S+ 0 0 93 -4,-0.7 2,-0.5 267,-0.3 -1,-0.3 0.370 96.0 88.3 -99.8 6.0 16.5 76.8 18.0 124 131 A S < - 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0 0 69 -67,-2.5 -68,-1.1 -2,-0.5 -17,-0.1 -0.796 26.5-118.9 -89.5 129.3 -17.8 84.8 -4.3 339 346 A S - 0 0 88 -2,-0.5 -69,-0.2 -19,-0.4 -68,-0.2 -0.340 11.0-151.8 -62.8 145.6 -21.3 86.0 -4.8 340 347 A S 0 0 105 -71,-0.3 -1,-0.1 -70,-0.2 -2,-0.0 0.597 360.0 360.0 -89.7 -13.1 -22.2 87.2 -8.3 341 348 A G 0 0 109 -71,-0.0 -2,-0.1 0, 0.0 0, 0.0 -0.047 360.0 360.0 143.9 360.0 -24.9 89.6 -7.0 342 !* 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 0.0 343 18 B A 0 0 99 0, 0.0 2,-0.3 0, 0.0 -269,-0.2 0.000 360.0 360.0 360.0 -57.8 4.3 41.4 6.6 344 19 B L + 0 0 21 -271,-2.3 -256,-0.1 1,-0.1 3,-0.1 -0.479 360.0 158.1 -71.0 125.2 4.0 44.1 3.9 345 20 B T + 0 0 114 -2,-0.3 2,-0.3 1,-0.1 -1,-0.1 0.379 53.9 37.2-130.5 -1.4 0.9 43.6 1.7 346 21 B S S > S- 0 0 41 1,-0.1 4,-1.4 -258,-0.0 3,-0.3 -0.982 77.4-110.3-149.0 162.5 0.1 47.0 0.1 347 22 B V H > S+ 0 0 24 -2,-0.3 4,-2.3 1,-0.2 5,-0.2 0.827 118.3 59.0 -64.3 -30.8 1.7 50.1 -1.4 348 23 B V H > S+ 0 0 28 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.907 102.7 52.4 -63.3 -39.8 0.5 52.1 1.6 349 24 B D H > S+ 0 0 41 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.857 109.4 51.4 -59.9 -38.7 2.4 49.7 3.9 350 25 B L H X S+ 0 0 0 -4,-1.4 4,-2.4 2,-0.2 -2,-0.2 0.932 110.9 44.6 -66.4 -48.1 5.5 50.4 1.8 351 26 B V H X S+ 0 0 9 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.924 114.8 49.8 -63.7 -42.9 5.3 54.2 1.9 352 27 B K H X S+ 0 0 118 -4,-2.4 4,-1.3 1,-0.2 3,-0.3 0.916 111.1 49.5 -59.2 -44.4 4.6 54.0 5.7 353 28 B L H < S+ 0 0 14 -4,-2.4 3,-0.4 1,-0.2 4,-0.3 0.911 110.3 50.3 -62.4 -41.7 7.6 51.7 6.2 354 29 B S H < S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 3,-0.2 0.768 117.3 40.4 -67.7 -25.1 9.9 54.0 4.3 355 30 B D H >< S+ 0 0 32 -4,-1.3 3,-1.8 -3,-0.3 4,-0.3 0.565 87.6 92.8 -97.5 -14.5 8.7 57.0 6.3 356 31 B Q T >X + 0 0 48 -4,-1.3 3,-0.9 -3,-0.4 4,-0.8 0.639 65.1 79.3 -68.7 -17.4 8.5 55.5 9.8 357 32 B Y H 3> S+ 0 0 2 -4,-0.3 4,-2.0 1,-0.2 -1,-0.3 0.762 79.1 71.9 -55.0 -30.4 12.1 56.4 10.8 358 33 B R H <> S+ 0 0 5 -3,-1.8 4,-2.0 1,-0.2 -1,-0.2 0.890 93.1 53.7 -58.0 -40.5 10.9 60.0 11.5 359 34 B Q H <> S+ 0 0 25 -3,-0.9 4,-2.0 -4,-0.3 -1,-0.2 0.888 106.3 53.1 -61.6 -38.1 9.0 58.9 14.7 360 35 B S H X S+ 0 0 0 -4,-0.8 4,-2.8 1,-0.2 -1,-0.2 0.942 108.9 50.4 -59.2 -45.4 12.2 57.2 16.0 361 36 B A H X S+ 0 0 2 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.863 106.3 54.5 -65.6 -35.7 14.1 60.4 15.5 362 37 B I H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -1,-0.2 0.953 112.7 42.7 -62.4 -47.7 11.5 62.5 17.4 363 38 B L H X S+ 0 0 0 -4,-2.0 4,-2.4 1,-0.2 5,-0.2 0.930 111.5 55.0 -63.5 -43.9 11.7 60.2 20.4 364 39 B H H X S+ 0 0 11 -4,-2.8 4,-2.7 1,-0.2 -1,-0.2 0.889 109.6 47.9 -53.9 -45.4 15.5 60.1 20.3 365 40 B Y H X S+ 0 0 20 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.932 109.9 49.7 -63.8 -47.7 15.7 63.9 20.3 366 41 B A H <>S+ 0 0 0 -4,-2.1 5,-2.4 1,-0.2 6,-0.5 0.908 115.6 44.5 -63.2 -39.3 13.3 64.4 23.3 367 42 B V H ><5S+ 0 0 7 -4,-2.4 3,-1.4 3,-0.2 -1,-0.2 0.953 112.1 51.9 -67.1 -50.0 15.2 61.8 25.3 368 43 B A H 3<5S+ 0 0 45 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.873 114.5 42.5 -57.5 -39.2 18.7 63.3 24.3 369 44 B D T 3<5S- 0 0 47 -4,-2.6 -1,-0.3 -5,-0.2 -2,-0.2 0.463 107.7-126.1 -87.2 1.0 17.6 66.8 25.3 370 45 B K T X>5 + 0 0 110 -3,-1.4 4,-1.1 -4,-0.4 3,-0.8 0.858 53.0 156.5 58.6 34.8 15.9 65.5 28.6 371 46 B L H >>< + 0 0 0 -5,-2.4 4,-2.0 1,-0.2 3,-0.5 0.893 67.5 57.8 -58.0 -37.6 12.7 67.3 27.6 372 47 B F H 34 S+ 0 0 2 -6,-0.5 -1,-0.2 1,-0.3 45,-0.2 0.734 96.7 61.1 -74.5 -18.5 10.7 64.9 29.7 373 48 B D H X4 S+ 0 0 45 -3,-0.8 3,-0.7 2,-0.2 -1,-0.3 0.888 108.0 45.5 -65.7 -40.7 12.7 65.9 32.8 374 49 B L H X< S+ 0 0 30 -4,-1.1 3,-1.4 -3,-0.5 -2,-0.2 0.930 109.7 54.2 -63.6 -45.6 11.4 69.5 32.2 375 50 B T T 3< S+ 0 0 0 -4,-2.0 42,-2.3 1,-0.3 -1,-0.2 0.308 74.6 96.9 -84.4 14.8 7.7 68.4 31.6 376 51 B Q T < S+ 0 0 64 -3,-0.7 2,-0.4 40,-0.2 -1,-0.3 0.804 93.7 45.2 -60.5 -29.7 7.5 66.4 34.9 377 52 B T S < S- 0 0 84 -3,-1.4 38,-0.1 -4,-0.2 -1,-0.1 -0.929 116.7 -94.9-109.1 139.9 5.9 69.7 35.8 378 53 B G - 0 0 23 -2,-0.4 2,-0.4 36,-0.1 38,-0.2 -0.341 49.0-172.6 -59.3 130.8 3.4 71.1 33.4 379 54 B R B -I 415 0C 53 36,-2.4 36,-3.3 -4,-0.1 -1,-0.0 -0.980 20.2-133.4-127.8 138.9 5.0 73.6 31.0 380 55 B T > - 0 0 35 -2,-0.4 4,-2.5 34,-0.3 5,-0.2 -0.465 34.4-109.8 -76.2 158.7 3.5 76.0 28.3 381 56 B P H > S+ 0 0 18 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.897 122.6 55.9 -56.3 -39.5 5.3 76.0 25.0 382 57 B A H > S+ 0 0 57 2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.891 108.9 47.3 -53.7 -43.5 6.5 79.5 25.8 383 58 B E H > S+ 0 0 71 2,-0.2 4,-2.6 -3,-0.2 -1,-0.2 0.914 112.4 48.5 -64.0 -45.6 8.1 78.1 29.0 384 59 B V H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.934 112.3 49.0 -61.2 -43.7 9.7 75.2 27.2 385 60 B A H X>S+ 0 0 4 -4,-2.8 5,-2.4 1,-0.2 4,-1.2 0.906 112.2 48.0 -63.1 -43.2 11.1 77.5 24.5 386 61 B A H <5S+ 0 0 83 -4,-2.1 3,-0.3 3,-0.2 -1,-0.2 0.909 111.4 52.0 -62.7 -43.2 12.5 79.8 27.2 387 62 B S H <5S+ 0 0 64 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.885 122.3 28.2 -61.9 -42.2 14.0 76.8 29.0 388 63 B F H <5S- 0 0 45 -4,-2.3 -1,-0.2 -5,-0.1 -2,-0.2 0.403 108.0-111.8-103.9 5.3 15.8 75.4 25.9 389 64 B G T <5 + 0 0 55 -4,-1.2 -3,-0.2 -3,-0.3 2,-0.2 0.896 66.4 152.3 62.2 43.1 16.4 78.7 23.9 390 65 B X < - 0 0 17 -5,-2.4 2,-0.5 -6,-0.2 -267,-0.3 -0.588 57.8 -97.7-100.3 160.6 13.9 77.6 21.2 391 66 B V > - 0 0 25 -269,-2.7 4,-2.4 -2,-0.2 3,-0.5 -0.687 38.4-134.2 -67.5 124.2 11.7 79.5 18.8 392 67 B E H > S+ 0 0 96 -2,-0.5 4,-2.2 1,-0.2 5,-0.2 0.892 100.6 52.4 -54.5 -48.4 8.4 79.5 20.6 393 68 B G H > S+ 0 0 30 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.871 111.5 47.2 -56.6 -39.4 6.3 78.6 17.5 394 69 B K H > S+ 0 0 11 -3,-0.5 4,-2.3 2,-0.2 -1,-0.2 0.881 108.1 54.1 -71.9 -36.8 8.5 75.6 16.8 395 70 B A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.902 107.3 53.1 -62.2 -37.8 8.5 74.4 20.4 396 71 B A H X S+ 0 0 16 -4,-2.2 4,-2.4 -5,-0.2 5,-0.2 0.925 107.2 51.1 -64.6 -40.6 4.6 74.5 20.2 397 72 B I H X S+ 0 0 12 -4,-1.7 4,-2.0 1,-0.2 -102,-0.2 0.943 113.0 46.1 -62.9 -42.5 4.7 72.3 17.0 398 73 B L H X S+ 0 0 1 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.936 111.6 50.2 -63.8 -47.2 7.0 69.8 18.7 399 74 B L H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.907 110.5 50.3 -63.8 -39.9 5.0 69.7 22.0 400 75 B H H X S+ 0 0 15 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.890 110.4 49.5 -61.8 -41.5 1.7 69.1 20.0 401 76 B A H X S+ 0 0 4 -4,-2.0 4,-1.7 -110,-0.2 -2,-0.2 0.911 111.1 49.4 -64.7 -39.7 3.4 66.2 18.1 402 77 B L H <>S+ 0 0 0 -4,-2.5 5,-2.3 2,-0.2 6,-1.0 0.872 110.3 51.2 -69.1 -33.9 4.6 64.7 21.4 403 78 B A H ><5S+ 0 0 18 -4,-2.4 3,-1.6 4,-0.2 -2,-0.2 0.919 107.5 53.5 -64.8 -41.2 1.0 65.0 22.8 404 79 B A H 3<5S+ 0 0 13 -4,-2.4 -394,-0.7 1,-0.3 -2,-0.2 0.826 106.1 53.0 -65.5 -31.4 -0.3 63.3 19.7 405 80 B L T 3<5S- 0 0 20 -4,-1.7 -393,-2.5 -394,-0.1 -1,-0.3 0.456 118.4-112.7 -75.8 -5.9 2.2 60.4 20.3 406 81 B G T < 5S+ 0 0 9 -3,-1.6 15,-0.3 -395,-0.3 14,-0.2 0.656 89.7 112.1 81.0 17.3 0.9 60.0 23.9 407 82 B L S -J 414 0C 92 3,-3.3 3,-1.8 -2,-0.8 2,-0.6 -0.891 63.4 -59.4-108.6 94.3 -3.8 70.2 30.2 412 87 B G T 3 S- 0 0 68 -2,-0.8 -2,-0.0 1,-0.3 0, 0.0 -0.542 122.0 -13.3 68.5-113.3 -5.2 73.5 29.2 413 88 B D T 3 S+ 0 0 115 -2,-0.6 2,-0.3 -3,-0.1 -1,-0.3 0.514 124.9 79.6 -94.1 -7.9 -2.2 75.6 28.3 414 89 B A E < - J 0 411C 15 -3,-1.8 -3,-3.3 -34,-0.2 2,-0.5 -0.809 64.0-144.3-115.6 141.9 0.4 73.3 29.7 415 90 B F E +IJ 379 410C 0 -36,-3.3 -36,-2.4 -2,-0.3 2,-0.3 -0.892 24.5 174.5-102.0 134.1 2.1 70.1 28.6 416 91 B R E - J 0 409C 97 -7,-2.5 -7,-2.9 -2,-0.5 -40,-0.2 -0.945 36.9 -87.4-136.4 154.0 2.9 67.4 31.2 417 92 B N E - J 0 408C 4 -42,-2.3 -9,-0.2 -2,-0.3 2,-0.1 -0.237 37.9-129.7 -57.0 140.9 4.3 63.9 31.1 418 93 B T > - 0 0 28 -11,-1.5 4,-2.9 1,-0.1 5,-0.2 -0.394 34.2 -98.6 -75.0 170.1 1.9 61.0 30.7 419 94 B A H > S+ 0 0 89 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.895 125.9 53.3 -58.0 -42.2 2.1 58.1 33.1 420 95 B L H > S+ 0 0 23 -14,-0.2 4,-2.5 2,-0.2 5,-0.3 0.948 112.1 43.3 -57.1 -54.3 4.1 56.2 30.4 421 96 B T H > S+ 0 0 0 -15,-0.3 4,-2.7 1,-0.2 5,-0.3 0.905 111.5 54.1 -58.4 -46.5 6.7 59.0 30.0 422 97 B E H < S+ 0 0 73 -4,-2.9 4,-0.5 1,-0.2 -1,-0.2 0.916 115.5 40.1 -57.3 -44.1 7.0 59.6 33.7 423 98 B R H < S+ 0 0 131 -4,-2.2 8,-0.4 -5,-0.2 -2,-0.2 0.908 131.5 20.1 -73.3 -45.9 7.8 56.0 34.4 424 99 B Y H < S+ 0 0 30 -4,-2.5 9,-2.8 -5,-0.2 10,-0.2 0.665 124.5 44.0-104.4 -17.5 10.1 55.2 31.4 425 100 B L S < S+ 0 0 4 -4,-2.7 2,-0.4 -5,-0.3 -53,-0.2 0.255 84.3 94.8-120.8 9.5 11.4 58.5 30.0 426 101 B T S > S- 0 0 2 -4,-0.5 3,-1.7 -5,-0.3 6,-0.2 -0.889 71.8-132.8-101.1 138.6 12.5 60.6 33.1 427 102 B T T 3 S+ 0 0 47 -2,-0.4 5,-0.1 1,-0.3 -1,-0.1 0.770 102.4 52.1 -66.9 -24.5 16.1 60.3 34.1 428 103 B T T 3 S+ 0 0 112 3,-0.1 -1,-0.3 -3,-0.0 2,-0.2 0.518 83.4 108.6 -90.3 -3.0 15.4 59.8 37.8 429 104 B S S X S- 0 0 32 -3,-1.7 3,-1.4 1,-0.1 -6,-0.1 -0.481 70.8-134.9 -75.4 141.2 12.9 56.9 37.4 430 105 B A T 3 S+ 0 0 101 1,-0.2 -1,-0.1 -2,-0.2 -6,-0.1 0.762 109.9 50.0 -59.9 -25.0 14.1 53.4 38.4 431 106 B D T 3 S+ 0 0 49 -8,-0.4 -1,-0.2 -5,-0.1 -4,-0.1 0.235 77.5 145.8-102.0 11.2 12.5 52.2 35.1 432 107 B Y < - 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