==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 31-MAY-04 1WKG . COMPND 2 MOLECULE: ACETYLORNITHINE/ACETYL-LYSINE AMINOTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMUS THERMOPHILUS; . AUTHOR M.MATSUMURA,M.GOTO,R.OMI,I.MIYAHARA,K.HIROTSU,RIKEN . 774 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24650.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 561 72.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 84 10.9 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 . 4 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.5 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 . 3 0.4 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 . 40 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 88 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 245 31.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 1.9 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 6 3 0 2 0 0 2 4 0 2 2 3 3 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 6 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 . 2 4 2 6 2 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 4 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 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 9 A W > 0 0 140 0, 0.0 4,-1.5 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -14.5 44.3 6.8 33.5 2 10 A R H > + 0 0 59 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.872 360.0 57.8 -64.7 -35.7 46.5 9.6 34.9 3 11 A A H > S+ 0 0 62 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.902 103.3 51.6 -61.5 -43.4 43.7 12.1 34.4 4 12 A L H > S+ 0 0 28 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.902 109.2 50.4 -61.3 -42.8 41.2 10.2 36.5 5 13 A L H X S+ 0 0 5 -4,-1.5 4,-2.9 1,-0.2 5,-0.2 0.961 113.4 45.1 -60.7 -51.5 43.7 10.0 39.4 6 14 A E H X S+ 0 0 101 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.844 112.4 52.3 -62.2 -34.1 44.3 13.7 39.2 7 15 A A H X S+ 0 0 16 -4,-2.4 4,-3.1 2,-0.2 5,-0.3 0.958 111.8 45.4 -66.0 -50.6 40.6 14.5 38.9 8 16 A E H X S+ 0 0 0 -4,-3.0 4,-1.6 1,-0.2 -2,-0.2 0.937 116.2 46.7 -57.7 -46.7 39.8 12.4 42.0 9 17 A K H < S+ 0 0 62 -4,-2.9 -1,-0.2 -5,-0.2 -2,-0.2 0.894 118.7 40.1 -62.6 -43.5 42.7 14.0 44.0 10 18 A T H < S+ 0 0 73 -4,-2.5 -2,-0.2 -5,-0.2 -1,-0.2 0.895 119.9 41.7 -74.7 -43.3 41.9 17.5 42.9 11 19 A L H < S+ 0 0 25 -4,-3.1 476,-3.0 -5,-0.2 -2,-0.2 0.640 91.3 106.5 -82.1 -14.3 38.1 17.4 43.2 12 20 A D B < S-a 487 0A 6 -4,-1.6 476,-0.2 -5,-0.3 640,-0.0 -0.177 85.9-111.3 -60.7 157.7 38.1 15.4 46.4 13 21 A S - 0 0 6 474,-1.3 642,-0.2 473,-0.1 -1,-0.1 0.884 45.6-125.9 -57.8 -38.5 37.1 17.2 49.6 14 22 A G S S+ 0 0 32 473,-0.2 -1,-0.1 642,-0.0 4,-0.1 0.347 81.3 112.6 107.9 -2.9 40.7 16.8 50.8 15 23 A V + 0 0 2 642,-0.1 643,-3.1 643,-0.1 2,-0.3 0.610 63.6 79.6 -75.6 -14.3 39.9 15.1 54.1 16 24 A Y S S- 0 0 23 641,-0.2 2,-1.1 642,-0.1 641,-0.0 -0.702 76.9-132.3-100.3 148.9 41.4 11.8 52.9 17 25 A N - 0 0 106 -2,-0.3 2,-0.4 447,-0.0 -2,-0.1 -0.818 36.2-161.5 -94.1 94.3 45.1 10.6 52.6 18 26 A K - 0 0 31 -2,-1.1 446,-0.2 446,-0.1 2,-0.1 -0.658 11.1-127.7 -86.0 133.9 44.9 9.3 49.0 19 27 A H - 0 0 50 444,-2.9 2,-2.1 -2,-0.4 -1,-0.1 -0.461 25.8-108.0 -78.2 147.7 47.6 6.9 47.8 20 28 A D S S+ 0 0 104 -2,-0.1 2,-0.3 444,-0.1 -1,-0.1 -0.506 88.7 75.3 -76.8 77.6 49.5 7.5 44.6 21 29 A L S S- 0 0 11 -2,-2.1 2,-0.5 -16,-0.0 -2,-0.1 -0.929 70.5-126.7-177.2 156.7 47.9 4.7 42.6 22 30 A L - 0 0 2 -2,-0.3 12,-1.6 442,-0.1 2,-0.5 -0.942 16.9-156.0-122.2 111.0 44.6 3.9 40.8 23 31 A I E +H 33 0B 0 442,-2.6 10,-0.3 -2,-0.5 3,-0.1 -0.760 16.5 173.3 -87.8 126.8 42.9 0.6 41.6 24 32 A V E - 0 0 36 8,-2.4 2,-0.3 -2,-0.5 9,-0.1 0.700 53.1 -7.6-106.4 -28.0 40.6 -0.6 38.7 25 33 A R E -H 32 0B 108 7,-0.9 7,-2.0 2,-0.0 2,-0.3 -0.992 51.3-152.9-164.4 167.2 39.3 -4.0 39.5 26 34 A G E -H 31 0B 4 430,-2.5 2,-0.3 -2,-0.3 5,-0.2 -0.994 8.3-174.5-150.7 155.9 39.3 -7.0 41.8 27 35 A Q E > S-H 30 0B 102 3,-2.5 3,-1.7 -2,-0.3 2,-0.3 -0.922 71.0 -34.0-151.2 120.6 38.8 -10.8 42.0 28 36 A G B 3 S-K 53 0C 25 25,-3.2 25,-3.1 -2,-0.3 342,-0.1 -0.510 126.4 -26.0 68.1-123.8 38.9 -12.7 45.2 29 37 A A T 3 S+ 0 0 8 -2,-0.3 12,-2.2 23,-0.2 2,-0.4 -0.015 120.6 95.0-111.5 27.0 41.6 -11.1 47.4 30 38 A R E < -HI 27 40B 85 -3,-1.7 -3,-2.5 10,-0.2 2,-0.3 -0.925 48.0-179.7-119.7 143.4 43.5 -9.7 44.4 31 39 A V E -HI 26 39B 0 8,-2.0 8,-3.4 -2,-0.4 2,-0.3 -0.969 13.1-144.8-138.9 154.1 43.2 -6.2 42.9 32 40 A W E -HI 25 38B 37 -7,-2.0 -8,-2.4 -2,-0.3 -7,-0.9 -0.895 7.4-139.2-121.8 150.5 45.0 -4.5 40.0 33 41 A D E > -H 23 0B 8 4,-1.9 3,-1.9 -2,-0.3 -10,-0.2 -0.455 41.7 -91.5 -96.8 177.1 46.1 -0.9 39.4 34 42 A A T 3 S+ 0 0 32 -12,-1.6 -11,-0.1 1,-0.3 -32,-0.1 0.695 125.6 56.1 -62.4 -18.3 45.8 1.1 36.1 35 43 A E T 3 S- 0 0 136 -13,-0.2 -1,-0.3 2,-0.1 -3,-0.0 0.418 120.3-104.0 -94.3 -0.3 49.2 -0.1 35.1 36 44 A G < + 0 0 48 -3,-1.9 -2,-0.1 1,-0.3 0, 0.0 0.212 69.7 146.7 99.3 -16.6 48.5 -3.8 35.4 37 45 A N - 0 0 44 -5,-0.1 -4,-1.9 1,-0.1 2,-0.4 -0.289 41.3-137.5 -56.5 135.4 50.3 -4.4 38.7 38 46 A E E -I 32 0B 86 -6,-0.2 2,-0.3 -8,-0.0 -6,-0.2 -0.786 21.1-165.1-100.4 141.2 48.5 -7.1 40.8 39 47 A Y E -I 31 0B 8 -8,-3.4 -8,-2.0 -2,-0.4 2,-0.6 -0.942 26.6-128.3-131.5 150.2 48.0 -6.7 44.6 40 48 A I E -Ij 30 352B 16 311,-2.1 313,-2.6 -2,-0.3 2,-0.9 -0.822 33.6-146.5 -89.0 123.8 47.1 -8.7 47.6 41 49 A D E + j 0 353B 0 -12,-2.2 313,-0.1 -2,-0.6 3,-0.1 -0.770 35.6 160.1-102.1 92.6 44.4 -6.7 49.2 42 50 A C S S+ 0 0 1 311,-1.7 323,-3.7 -2,-0.9 313,-0.3 0.359 77.2 64.9 -87.3 3.7 44.4 -6.9 53.0 43 51 A V S >> S- 0 0 5 321,-0.2 3,-2.0 311,-0.2 4,-1.6 0.796 73.6-177.1 -91.7 -36.6 42.4 -3.7 53.0 44 52 A G H 3>>S- 0 0 1 1,-0.3 5,-2.3 2,-0.2 4,-1.9 0.817 77.0 -57.0 38.8 44.9 39.4 -5.4 51.4 45 53 A G H 345S- 0 0 2 1,-0.2 -1,-0.3 2,-0.2 415,-0.2 0.845 104.9 -51.8 58.7 37.8 37.6 -2.1 51.3 46 54 A Y H <45S- 0 0 44 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.917 113.3 -43.2 65.1 46.7 37.9 -1.8 55.1 47 55 A G H <5S+ 0 0 1 -4,-1.6 200,-0.6 318,-0.5 3,-0.3 0.730 114.4 113.2 74.4 22.0 36.5 -5.2 55.8 48 56 A V T <5 + 0 0 4 -4,-1.9 2,-0.9 -5,-0.3 3,-0.4 0.854 65.8 61.3 -90.1 -39.7 33.6 -4.8 53.3 49 57 A A > < + 0 0 9 -5,-2.3 3,-2.2 1,-0.2 -1,-0.2 -0.133 59.0 138.2 -83.2 41.1 34.8 -7.5 50.8 50 58 A N T 3 S+ 0 0 1 -2,-0.9 318,-1.9 -3,-0.3 319,-0.6 0.895 74.2 50.8 -49.8 -46.9 34.7 -10.4 53.2 51 59 A L T 3 S- 0 0 7 -3,-0.4 -1,-0.3 316,-0.2 -2,-0.1 0.510 123.9-102.2 -73.6 -2.3 33.1 -12.6 50.5 52 60 A G X - 0 0 8 -3,-2.2 3,-1.5 -8,-0.1 -23,-0.2 0.278 44.2 -62.4 91.7 140.9 35.9 -11.7 48.1 53 61 A H B 3 S+K 28 0C 7 -25,-3.1 -25,-3.2 1,-0.3 -23,-0.1 -0.309 122.7 11.9 -56.6 130.6 36.0 -9.2 45.2 54 62 A G T 3 S- 0 0 20 -27,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.747 76.6-171.2 74.0 24.1 33.6 -10.3 42.5 55 63 A N <> - 0 0 11 -3,-1.5 4,-3.1 1,-0.2 -1,-0.2 -0.336 18.8-142.7 -51.2 113.9 31.7 -12.9 44.5 56 64 A P H > S+ 0 0 92 0, 0.0 4,-3.5 0, 0.0 5,-0.2 0.882 94.3 50.3 -47.3 -54.8 29.7 -14.5 41.6 57 65 A E H > S+ 0 0 76 2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.939 115.1 43.1 -55.3 -49.6 26.5 -15.1 43.6 58 66 A V H > S+ 0 0 1 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.976 115.2 49.4 -60.8 -54.0 26.4 -11.5 45.0 59 67 A V H X S+ 0 0 13 -4,-3.1 4,-2.0 1,-0.2 -2,-0.2 0.918 112.4 48.5 -50.3 -48.3 27.4 -10.1 41.6 60 68 A E H X S+ 0 0 84 -4,-3.5 4,-2.6 1,-0.2 5,-0.3 0.945 110.2 50.6 -58.6 -49.8 24.6 -12.1 39.9 61 69 A A H X S+ 0 0 23 -4,-2.8 4,-1.8 1,-0.2 5,-0.2 0.875 109.8 51.9 -56.9 -37.9 22.0 -11.1 42.5 62 70 A V H X S+ 0 0 0 -4,-2.6 4,-1.7 -5,-0.2 -1,-0.2 0.868 111.1 47.3 -67.7 -35.8 23.0 -7.4 41.9 63 71 A K H X S+ 0 0 32 -4,-2.0 4,-1.2 -3,-0.2 -2,-0.2 0.951 112.3 46.7 -70.8 -49.6 22.5 -7.8 38.2 64 72 A R H X S+ 0 0 89 -4,-2.6 4,-1.0 1,-0.2 -2,-0.2 0.851 116.4 44.7 -62.8 -35.7 19.2 -9.5 38.2 65 73 A Q H X S+ 0 0 13 -4,-1.8 4,-2.7 -5,-0.3 -1,-0.2 0.872 105.7 59.6 -77.7 -36.8 17.7 -7.1 40.8 66 74 A A H < S+ 0 0 1 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.823 109.4 46.9 -59.0 -29.9 19.1 -4.0 39.0 67 75 A E H < S+ 0 0 70 -4,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.795 118.0 41.2 -79.5 -32.9 17.0 -5.1 36.0 68 76 A T H < S- 0 0 52 -4,-1.0 346,-2.2 1,-0.2 2,-0.2 0.945 127.3 -31.2 -83.3 -55.0 13.9 -5.8 38.0 69 77 A L < + 0 0 4 -4,-2.7 -1,-0.2 344,-0.2 -2,-0.1 -0.841 45.7 168.2-172.3 131.5 13.5 -2.9 40.5 70 78 A M + 0 0 14 -2,-0.2 211,-0.6 1,-0.2 2,-0.6 0.650 68.4 59.3-119.1 -27.8 15.8 -0.6 42.5 71 79 A A + 0 0 8 208,-0.1 362,-0.4 209,-0.1 -1,-0.2 -0.920 55.0 128.8-116.6 117.3 13.7 2.1 44.0 72 80 A M - 0 0 5 -2,-0.6 6,-0.1 361,-0.3 -3,-0.0 -0.838 44.1-132.2-163.5 118.6 10.8 1.3 46.4 73 81 A P > - 0 0 6 0, 0.0 3,-2.0 0, 0.0 202,-0.1 -0.173 30.2-101.6 -72.2 166.4 10.2 2.9 49.8 74 82 A Q T 3 S+ 0 0 5 200,-0.4 330,-0.1 1,-0.3 4,-0.1 0.636 118.6 67.0 -61.7 -16.1 9.3 1.2 53.1 75 83 A T T 3 S+ 0 0 33 1,-0.2 332,-2.4 331,-0.1 -1,-0.3 0.644 97.8 57.4 -80.7 -14.3 5.7 2.2 52.6 76 84 A L S < S- 0 0 2 -3,-2.0 -1,-0.2 330,-0.2 334,-0.1 -0.897 89.3-133.2-121.8 100.1 5.5 -0.2 49.7 77 85 A P - 0 0 0 0, 0.0 334,-3.1 0, 0.0 316,-0.1 -0.154 24.8-172.6 -50.6 141.4 6.3 -3.8 50.5 78 86 A T >> - 0 0 0 332,-0.2 3,-1.7 314,-0.1 4,-1.1 -0.993 29.4-119.8-143.3 131.0 8.7 -5.4 48.0 79 87 A P H 3> S+ 0 0 25 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.775 107.7 54.5 -35.3 -56.9 9.8 -9.2 47.9 80 88 A M H 3> S+ 0 0 56 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.806 106.1 56.2 -56.1 -29.4 13.5 -8.9 48.4 81 89 A R H <> S+ 0 0 0 -3,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.953 108.7 43.8 -68.2 -49.4 12.9 -6.8 51.6 82 90 A G H X S+ 0 0 0 -4,-1.1 4,-2.2 1,-0.2 5,-0.2 0.886 115.2 51.0 -61.7 -38.5 10.8 -9.5 53.3 83 91 A E H X S+ 0 0 27 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.879 109.2 48.9 -66.5 -42.1 13.3 -12.1 52.1 84 92 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 -5,-0.2 5,-0.3 0.856 109.8 56.0 -64.5 -36.9 16.2 -10.2 53.6 85 93 A Y H X S+ 0 0 0 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.955 114.6 34.2 -60.7 -55.7 14.3 -9.8 56.8 86 94 A R H X S+ 0 0 94 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.815 117.0 57.7 -72.1 -28.0 13.7 -13.5 57.4 87 95 A T H < S+ 0 0 17 -4,-2.2 4,-0.3 -5,-0.2 -2,-0.2 0.877 111.7 39.6 -69.2 -38.5 17.1 -14.4 55.9 88 96 A L H >< S+ 0 0 0 -4,-2.2 3,-1.4 2,-0.2 -2,-0.2 0.933 115.8 49.6 -76.8 -47.1 19.0 -12.2 58.3 89 97 A T H >< S+ 0 0 21 -4,-2.1 3,-1.6 1,-0.3 -2,-0.2 0.797 100.6 66.2 -62.9 -28.6 16.9 -13.0 61.4 90 98 A A T 3< S+ 0 0 81 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.724 101.7 48.3 -67.2 -20.4 17.2 -16.8 60.7 91 99 A I T < S+ 0 0 21 -3,-1.4 -1,-0.3 -4,-0.3 -2,-0.2 0.207 107.2 71.4-103.5 16.3 21.0 -16.6 61.4 92 100 A L S < S- 0 0 13 -3,-1.6 -3,-0.0 4,-0.1 0, 0.0 -0.827 100.4 -78.4-125.4 162.1 20.5 -14.7 64.6 93 101 A P > - 0 0 24 0, 0.0 3,-2.4 0, 0.0 -2,-0.1 -0.397 48.8-113.5 -60.9 137.2 19.1 -15.6 68.1 94 102 A P T 3 S+ 0 0 104 0, 0.0 -3,-0.0 0, 0.0 -5,-0.0 0.742 112.9 69.9 -41.5 -30.4 15.3 -15.7 67.9 95 103 A E T 3 S+ 0 0 84 1,-0.2 2,-1.5 165,-0.1 166,-0.5 0.820 86.8 65.8 -59.9 -37.0 15.2 -12.8 70.3 96 104 A L < + 0 0 0 -3,-2.4 164,-0.2 1,-0.2 -1,-0.2 -0.719 64.0 137.5 -90.9 86.9 16.6 -10.4 67.6 97 105 A N + 0 0 23 -2,-1.5 2,-0.4 162,-0.6 -1,-0.2 0.143 43.3 79.0-118.8 14.7 13.5 -10.7 65.4 98 106 A R E -L 259 0D 46 161,-1.3 161,-3.0 -3,-0.1 2,-0.4 -0.992 57.8-163.7-131.9 130.7 13.0 -7.0 64.3 99 107 A V E -Lm 258 400D 0 300,-2.8 302,-1.2 -2,-0.4 159,-0.2 -0.924 19.8-174.7-122.7 135.5 14.9 -5.2 61.5 100 108 A F E -L 257 0D 1 157,-2.1 157,-1.5 -2,-0.4 11,-0.1 -0.866 28.5-149.7-120.6 93.1 15.4 -1.6 60.5 101 109 A P E +L 256 0D 0 0, 0.0 155,-0.3 0, 0.0 2,-0.2 -0.348 22.7 170.8 -65.9 142.1 17.5 -1.7 57.3 102 110 A V E -L 255 0D 2 153,-3.2 153,-1.5 175,-0.2 176,-0.4 -0.640 40.6-111.7-135.3-165.6 19.8 1.2 56.6 103 111 A N S S+ 0 0 0 151,-0.3 2,-0.3 -2,-0.2 561,-0.1 0.364 86.4 10.1-118.2 4.4 22.6 2.2 54.2 104 112 A S S > S- 0 0 4 149,-0.1 4,-1.5 1,-0.1 140,-0.1 -0.978 74.2 -99.1-167.9 174.8 25.7 2.3 56.4 105 113 A G H > S+ 0 0 12 -2,-0.3 4,-2.6 2,-0.2 5,-0.3 0.941 119.3 51.2 -72.2 -46.7 27.2 1.5 59.7 106 114 A T H > S+ 0 0 17 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.853 110.7 49.6 -59.2 -36.8 26.9 5.0 61.1 107 115 A E H > S+ 0 0 7 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.878 108.9 53.4 -69.8 -36.8 23.2 5.0 60.1 108 116 A A H X S+ 0 0 0 -4,-1.5 4,-2.6 2,-0.2 -2,-0.2 0.940 113.1 41.7 -62.1 -48.2 22.7 1.7 61.8 109 117 A N H X S+ 0 0 0 -4,-2.6 4,-3.2 24,-0.3 5,-0.2 0.864 111.5 56.8 -67.1 -34.4 24.2 3.0 65.1 110 118 A E H X S+ 0 0 0 -4,-2.1 4,-1.7 -5,-0.3 -1,-0.2 0.902 109.5 46.4 -61.7 -40.4 22.3 6.2 64.6 111 119 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.933 111.5 51.2 -66.5 -45.9 19.2 4.0 64.4 112 120 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.967 109.4 49.7 -54.8 -56.7 20.3 2.0 67.5 113 121 A L H X S+ 0 0 1 -4,-3.2 4,-1.4 1,-0.2 -1,-0.2 0.837 113.5 46.9 -52.0 -39.6 20.9 5.2 69.6 114 122 A K H X S+ 0 0 0 -4,-1.7 4,-2.5 -5,-0.2 -1,-0.2 0.922 111.8 46.9 -72.6 -45.7 17.4 6.5 68.6 115 123 A F H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.873 109.6 57.9 -63.0 -34.5 15.4 3.4 69.3 116 124 A A H X S+ 0 0 0 -4,-2.5 4,-1.9 -5,-0.3 6,-0.4 0.909 109.5 43.1 -61.4 -42.9 17.3 3.1 72.6 117 125 A R H X S+ 0 0 1 -4,-1.4 4,-2.6 -5,-0.2 5,-0.2 0.917 113.9 48.9 -71.6 -43.3 16.1 6.5 73.7 118 126 A A H < S+ 0 0 24 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.927 114.9 46.8 -62.3 -42.1 12.5 6.1 72.5 119 127 A H H < S+ 0 0 56 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.890 124.0 28.4 -66.5 -42.9 12.2 2.8 74.3 120 128 A T H < S- 0 0 32 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.716 86.2-136.8 -95.7 -23.8 13.8 3.8 77.6 121 129 A G < + 0 0 58 -4,-2.6 2,-0.2 1,-0.3 -4,-0.1 0.599 68.9 118.8 75.5 7.5 12.9 7.5 78.0 122 130 A R - 0 0 49 -6,-0.4 -1,-0.3 -5,-0.2 -2,-0.2 -0.634 50.9-160.6-101.7 164.3 16.5 7.9 79.2 123 131 A K + 0 0 70 54,-0.7 55,-0.1 -2,-0.2 -1,-0.1 0.736 52.8 98.3-116.1 -37.5 19.1 10.1 77.5 124 132 A K E -n 178 0D 34 53,-1.2 55,-3.3 35,-0.1 56,-1.1 -0.253 48.9-162.4 -63.3 141.5 22.6 9.0 78.6 125 133 A F E -no 180 159D 3 33,-1.9 35,-2.7 54,-0.2 2,-0.4 -0.955 5.0-153.0-124.1 141.7 24.9 6.7 76.5 126 134 A V E +no 181 160D 0 54,-2.3 56,-2.4 -2,-0.4 2,-0.3 -0.959 23.0 165.0-116.1 133.2 27.9 4.8 77.8 127 135 A A E -no 182 161D 2 33,-2.5 35,-2.3 -2,-0.4 2,-0.4 -0.863 34.5 -99.9-139.0 172.5 30.7 3.9 75.3 128 136 A A E > - o 0 162D 3 54,-0.6 3,-1.7 -2,-0.3 16,-0.4 -0.797 38.5-103.5-102.8 140.7 34.3 2.7 75.5 129 137 A M T 3 S+ 0 0 60 33,-2.2 35,-0.3 -2,-0.4 3,-0.1 -0.276 111.2 22.8 -56.9 142.3 37.4 4.8 75.0 130 138 A R T 3 S+ 0 0 109 1,-0.3 2,-0.3 33,-0.1 -1,-0.3 0.645 94.2 143.9 70.2 17.0 38.9 4.3 71.5 131 139 A G < - 0 0 7 -3,-1.7 13,-1.8 58,-0.1 2,-0.5 -0.692 37.0-156.3 -88.2 140.7 35.5 3.1 70.4 132 140 A F + 0 0 49 -2,-0.3 56,-0.2 11,-0.2 11,-0.1 -0.974 26.0 156.6-120.4 125.3 34.3 4.0 66.9 133 141 A S - 0 0 9 -2,-0.5 -24,-0.3 1,-0.4 2,-0.2 0.557 59.6 -65.6-121.1 -16.5 30.6 4.1 65.9 134 142 A G - 0 0 5 5,-0.3 -1,-0.4 1,-0.1 9,-0.1 -0.805 34.7 -99.4 148.4 172.3 30.4 6.4 62.9 135 143 A R S S+ 0 0 28 -2,-0.2 -1,-0.1 526,-0.2 527,-0.1 0.586 82.0 101.3-102.1 -16.2 30.8 9.9 61.6 136 144 A T S > S- 0 0 5 1,-0.1 4,-2.7 -3,-0.1 5,-0.2 -0.358 89.9-104.0 -64.5 156.1 27.2 11.2 61.6 137 145 A M H > S+ 0 0 0 2,-0.2 4,-1.0 1,-0.2 19,-0.6 0.803 118.2 47.0 -57.5 -34.8 26.7 13.5 64.6 138 146 A G H >> S+ 0 0 0 2,-0.2 3,-0.8 1,-0.2 4,-0.8 0.972 118.5 41.0 -69.9 -52.7 24.7 11.0 66.7 139 147 A S H 34 S+ 0 0 0 1,-0.2 3,-0.4 2,-0.2 -6,-0.3 0.795 111.2 58.6 -63.6 -29.2 27.2 8.2 66.1 140 148 A L H >< S+ 0 0 0 -4,-2.7 3,-1.1 1,-0.2 -1,-0.2 0.779 95.6 65.1 -70.7 -27.0 30.1 10.7 66.5 141 149 A S H << S+ 0 0 6 -4,-1.0 -1,-0.2 -3,-0.8 -2,-0.2 0.835 106.3 40.6 -64.9 -35.8 28.8 11.5 70.0 142 150 A V T 3< S+ 0 0 1 -4,-0.8 2,-0.6 -3,-0.4 -1,-0.3 0.245 95.9 100.5 -95.8 10.5 29.6 7.9 71.2 143 151 A T < - 0 0 0 -3,-1.1 -11,-0.2 1,-0.2 -14,-0.1 -0.878 61.3-156.6 -99.3 120.7 32.9 7.9 69.2 144 152 A W + 0 0 72 -13,-1.8 5,-0.2 -2,-0.6 -1,-0.2 0.950 55.3 110.0 -63.3 -61.2 35.9 8.5 71.4 145 153 A E >> - 0 0 68 -14,-0.3 3,-1.1 1,-0.2 4,-0.8 0.133 58.5-152.4 -26.5 99.7 38.7 9.9 69.3 146 154 A P H >> S+ 0 0 42 0, 0.0 4,-3.2 0, 0.0 3,-1.0 0.828 90.2 55.7 -48.7 -46.6 38.7 13.5 70.6 147 155 A K H 34 S+ 0 0 110 1,-0.3 -2,-0.1 2,-0.2 -3,-0.0 0.814 104.5 55.4 -63.3 -27.8 40.1 15.1 67.5 148 156 A Y H <4 S+ 0 0 50 -3,-1.1 -1,-0.3 1,-0.1 -3,-0.1 0.735 120.5 31.2 -73.5 -22.1 37.2 13.5 65.5 149 157 A R H X< S+ 0 0 48 -3,-1.0 3,-2.0 -4,-0.8 -2,-0.2 0.856 101.1 71.6-101.5 -49.2 34.8 15.2 67.9 150 158 A E G >< S+ 0 0 121 -4,-3.2 3,-1.4 1,-0.3 -3,-0.1 0.796 94.0 54.6 -43.3 -47.4 36.2 18.6 69.2 151 159 A P G 3 S+ 0 0 39 0, 0.0 -1,-0.3 0, 0.0 358,-0.1 0.741 112.4 45.0 -65.4 -17.7 35.8 20.6 66.0 152 160 A F G < S+ 0 0 0 -3,-2.0 -2,-0.2 -4,-0.1 353,-0.0 0.205 95.9 177.6-111.1 16.8 32.1 19.8 65.7 153 161 A L < + 0 0 69 -3,-1.4 2,-0.1 -4,-0.2 -3,-0.0 -0.340 47.6 48.4 -70.5 149.7 31.1 20.4 69.4 154 162 A P S S+ 0 0 43 0, 0.0 391,-0.2 0, 0.0 2,-0.1 0.536 71.5 166.1 -87.9 152.9 28.7 20.3 70.9 155 163 A L - 0 0 10 1,-0.2 390,-0.2 389,-0.1 2,-0.2 -0.259 51.9 -44.3-106.9-163.1 27.4 17.0 69.8 156 164 A V S S- 0 0 6 -19,-0.6 -1,-0.2 -2,-0.1 387,-0.1 -0.473 77.9-108.3 -71.6 136.6 24.6 14.9 71.3 157 165 A E S S+ 0 0 114 385,-0.2 2,-0.0 386,-0.2 -16,-0.0 -0.854 71.7 28.9-126.0 162.0 24.7 14.6 75.1 158 166 A P + 0 0 60 0, 0.0 -33,-1.9 0, 0.0 2,-0.4 0.550 62.7 155.0-100.3 147.8 25.2 13.2 77.6 159 167 A V E -o 125 0D 42 -35,-0.2 2,-0.5 -2,-0.0 -33,-0.2 -0.989 21.8-161.7-130.8 139.1 27.8 10.5 76.9 160 168 A E E -o 126 0D 79 -35,-2.7 -33,-2.5 -2,-0.4 2,-0.4 -0.984 7.7-153.1-123.9 129.1 30.2 8.8 79.2 161 169 A F E -o 127 0D 29 -2,-0.5 -33,-0.2 -35,-0.2 -18,-0.0 -0.807 10.7-171.0 -99.5 139.0 33.3 6.9 78.0 162 170 A I E -o 128 0D 5 -35,-2.3 -33,-2.2 -2,-0.4 3,-0.1 -0.962 36.9 -90.6-128.1 145.3 34.9 4.1 80.0 163 171 A P > - 0 0 51 0, 0.0 3,-1.7 0, 0.0 7,-0.1 -0.265 53.9-100.0 -54.5 138.6 38.2 2.3 79.4 164 172 A Y T 3 S+ 0 0 18 -35,-0.3 3,-0.1 1,-0.3 19,-0.0 -0.388 104.3 7.7 -63.9 133.7 37.7 -0.7 77.2 165 173 A N T 3 S+ 0 0 48 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.495 88.7 132.8 73.2 5.0 37.6 -4.0 79.1 166 174 A D <> - 0 0 60 -3,-1.7 4,-2.0 1,-0.2 -1,-0.2 -0.725 34.7-174.5 -89.4 92.7 37.5 -2.2 82.5 167 175 A V H > S+ 0 0 41 -2,-1.3 4,-2.9 1,-0.2 -1,-0.2 0.905 79.7 48.0 -54.3 -49.0 34.6 -4.1 84.1 168 176 A E H > S+ 0 0 105 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.842 110.1 52.1 -66.2 -32.6 34.4 -2.0 87.3 169 177 A A H > S+ 0 0 10 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.889 111.6 47.8 -69.0 -38.2 34.5 1.2 85.3 170 178 A L H X S+ 0 0 0 -4,-2.0 4,-1.8 1,-0.2 3,-0.4 0.960 109.3 53.5 -64.9 -49.8 31.6 -0.1 83.2 171 179 A K H < S+ 0 0 129 -4,-2.9 -2,-0.2 1,-0.2 -1,-0.2 0.867 111.4 45.3 -52.9 -41.5 29.7 -1.2 86.3 172 180 A R H < S+ 0 0 189 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.799 109.9 54.2 -76.3 -28.0 30.0 2.3 87.8 173 181 A A H < S+ 0 0 1 -4,-1.6 2,-0.6 -3,-0.4 -2,-0.2 0.868 90.4 81.3 -74.0 -38.6 29.0 4.2 84.7 174 182 A V < + 0 0 5 -4,-1.8 2,-0.2 -5,-0.1 -1,-0.1 -0.611 57.4 155.6 -80.0 116.1 25.7 2.5 84.0 175 183 A D > - 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0 0 10 -2,-0.4 -24,-0.3 1,-0.4 2,-0.2 0.562 59.3 -63.3-125.8 -20.0 17.1 17.4 56.6 522 142 B G - 0 0 5 5,-0.3 -1,-0.4 1,-0.1 9,-0.1 -0.827 32.6-100.7 151.2 170.0 17.3 13.8 57.8 523 143 B R S S+ 0 0 30 -2,-0.2 2,-0.1 -250,-0.2 -1,-0.1 0.616 82.2 100.5 -98.4 -17.9 16.7 11.2 60.5 524 144 B T S > S- 0 0 4 1,-0.1 4,-3.2 -3,-0.1 5,-0.3 -0.469 91.5-104.3 -69.7 144.2 20.3 10.9 61.8 525 145 B M H > S+ 0 0 0 1,-0.2 4,-0.9 2,-0.2 19,-0.6 0.741 118.7 49.3 -41.0 -35.8 20.8 12.9 65.0 526 146 B G H >4 S+ 0 0 0 2,-0.2 3,-0.9 1,-0.2 4,-0.5 0.985 117.4 37.3 -70.1 -57.7 22.7 15.6 63.3 527 147 B S H >4 S+ 0 0 0 1,-0.2 3,-1.1 2,-0.2 -5,-0.3 0.839 111.3 62.5 -62.2 -33.5 20.3 16.2 60.4 528 148 B L H >< S+ 0 0 0 -4,-3.2 3,-0.9 1,-0.2 -1,-0.2 0.805 93.4 64.7 -62.6 -28.4 17.4 15.6 62.8 529 149 B S T << S+ 0 0 5 -3,-0.9 -1,-0.2 -4,-0.9 -2,-0.2 0.728 107.8 39.3 -66.7 -25.7 18.5 18.7 64.8 530 150 B V T < S+ 0 0 0 -3,-1.1 2,-0.4 -4,-0.5 -1,-0.2 0.292 95.7 102.4-106.1 6.7 17.8 21.0 61.9 531 151 B T < - 0 0 0 -3,-0.9 -11,-0.2 -4,-0.3 -14,-0.1 -0.767 63.1-150.2 -90.9 133.6 14.6 19.1 60.9 532 152 B W + 0 0 80 -13,-2.6 5,-0.2 -2,-0.4 -1,-0.1 0.969 58.1 108.7 -71.3 -61.1 11.4 20.9 62.1 533 153 B E >> - 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