==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 09-JAN-03 1NM8 . COMPND 2 MOLECULE: CARNITINE O-ACETYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.WU,L.GOVINDASAMY,W.LIAN,Y.GU,T.KUKAR,M.AGBANDJE-MCKENNA, . 591 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 25569.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 406 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 59 10.0 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 . 2 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.7 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 . 27 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 53 9.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 221 37.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.7 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 1 1 1 0 1 0 1 2 2 2 0 2 1 1 0 0 2 0 0 1 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 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 0 PARALLEL BRIDGES PER LADDER . 2 1 3 1 2 2 0 1 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 . 1 1 0 0 1 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 9 A H 0 0 245 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 129.4 69.1 6.6 -0.7 2 10 A H - 0 0 169 3,-0.0 2,-0.0 0, 0.0 0, 0.0 -0.985 360.0-102.4-158.3 155.2 65.6 7.6 0.4 3 11 A T - 0 0 102 -2,-0.3 0, 0.0 1,-0.2 0, 0.0 -0.273 60.6 -69.5 -74.8 167.7 62.3 6.1 1.5 4 12 A D - 0 0 146 1,-0.1 -1,-0.2 -2,-0.0 0, 0.0 -0.184 58.0 -95.2 -60.9 148.1 59.4 5.9 -1.0 5 13 A P - 0 0 117 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.190 47.8 -96.4 -60.7 155.5 57.6 9.1 -2.0 6 14 A L - 0 0 34 1,-0.1 425,-0.1 425,-0.0 424,-0.1 -0.342 44.3 -94.0 -72.6 153.1 54.4 10.1 -0.1 7 15 A P - 0 0 75 0, 0.0 425,-2.5 0, 0.0 2,-0.2 -0.267 46.5-105.9 -63.3 155.4 51.0 9.2 -1.5 8 16 A R - 0 0 144 423,-0.2 59,-0.1 1,-0.1 425,-0.1 -0.531 40.5 -89.2 -83.5 151.8 49.3 11.8 -3.6 9 17 A L - 0 0 11 423,-0.4 59,-0.3 57,-0.4 -1,-0.1 -0.386 52.3-133.5 -58.5 127.2 46.3 13.9 -2.2 10 18 A P - 0 0 49 0, 0.0 -1,-0.1 0, 0.0 421,-0.0 -0.350 4.3-135.5 -84.0 160.5 43.2 11.9 -3.1 11 19 A V - 0 0 29 -2,-0.1 3,-0.1 48,-0.0 474,-0.0 -0.992 31.8-135.4-106.0 126.3 40.0 13.1 -4.6 12 20 A P - 0 0 10 0, 0.0 473,-0.1 0, 0.0 472,-0.0 -0.390 31.9 -83.1 -75.7 158.7 37.2 11.5 -2.6 13 21 A P > - 0 0 70 0, 0.0 4,-1.9 0, 0.0 5,-0.2 -0.363 37.4-125.0 -63.5 144.2 34.2 10.0 -4.3 14 22 A L H > S+ 0 0 15 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.932 107.4 47.2 -54.5 -54.1 31.5 12.5 -5.1 15 23 A Q H > S+ 0 0 121 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.841 108.7 56.4 -61.0 -34.2 28.6 10.8 -3.4 16 24 A Q H > S+ 0 0 59 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.953 110.7 42.8 -62.7 -50.5 30.7 10.3 -0.2 17 25 A S H X S+ 0 0 0 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.901 114.2 51.2 -63.4 -42.0 31.5 14.0 0.1 18 26 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.879 109.7 49.1 -65.0 -38.1 27.9 15.0 -0.7 19 27 A D H X S+ 0 0 71 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.930 112.9 47.7 -66.8 -42.5 26.4 12.7 1.9 20 28 A H H X S+ 0 0 52 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.854 109.3 54.4 -64.6 -36.4 28.8 14.0 4.5 21 29 A Y H X S+ 0 0 2 -4,-2.3 4,-1.4 2,-0.2 -1,-0.2 0.951 107.9 49.1 -62.0 -49.7 28.0 17.6 3.6 22 30 A L H X S+ 0 0 8 -4,-2.2 4,-1.1 1,-0.2 -2,-0.2 0.879 112.0 49.3 -58.7 -38.0 24.3 17.0 4.1 23 31 A K H < S+ 0 0 119 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.873 108.2 52.7 -70.1 -36.7 25.0 15.4 7.5 24 32 A A H < S+ 0 0 15 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.749 107.6 53.6 -70.2 -23.3 27.2 18.3 8.6 25 33 A L H >X S+ 0 0 1 -4,-1.4 3,-2.1 1,-0.2 4,-0.9 0.797 85.9 85.3 -80.3 -30.3 24.4 20.8 7.7 26 34 A Q T 3< S+ 0 0 94 -4,-1.1 3,-0.5 1,-0.3 -1,-0.2 0.836 92.2 41.7 -44.1 -47.7 21.7 19.1 9.8 27 35 A P T 34 S+ 0 0 15 0, 0.0 392,-0.4 0, 0.0 -1,-0.3 0.627 119.1 42.7 -82.7 -4.7 22.5 20.8 13.1 28 36 A I T <4 S+ 0 0 25 -3,-2.1 2,-0.3 -4,-0.2 -2,-0.2 0.322 105.9 58.6-121.3 11.0 23.1 24.3 11.8 29 37 A V S < S- 0 0 18 -4,-0.9 484,-0.0 -3,-0.5 0, 0.0 -0.940 85.8 -99.8-134.1 158.2 20.4 24.9 9.2 30 38 A S > - 0 0 49 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.186 36.5-105.1 -71.0 168.9 16.6 24.9 9.5 31 39 A E H > S+ 0 0 180 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.892 121.3 44.8 -62.4 -41.5 14.5 21.9 8.4 32 40 A E H > S+ 0 0 159 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.835 111.0 52.7 -74.2 -32.2 13.3 23.7 5.3 33 41 A E H > S+ 0 0 60 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.901 111.2 48.5 -68.1 -38.3 16.7 24.9 4.3 34 42 A W H X S+ 0 0 66 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.917 109.0 52.5 -66.0 -44.2 18.0 21.4 4.7 35 43 A A H X S+ 0 0 56 -4,-2.0 4,-1.5 1,-0.2 -1,-0.2 0.896 111.0 47.1 -59.0 -42.5 15.1 20.0 2.5 36 44 A H H X S+ 0 0 89 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.924 111.3 51.3 -66.3 -43.7 15.9 22.5 -0.2 37 45 A T H X S+ 0 0 0 -4,-2.2 4,-3.0 1,-0.2 -2,-0.2 0.884 105.0 55.6 -61.9 -39.2 19.6 21.7 -0.1 38 46 A K H X S+ 0 0 83 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.907 107.6 51.4 -60.0 -38.9 19.0 18.0 -0.4 39 47 A Q H X S+ 0 0 104 -4,-1.5 4,-2.1 2,-0.2 -2,-0.2 0.943 111.5 45.5 -61.8 -48.9 17.1 18.8 -3.6 40 48 A L H X S+ 0 0 15 -4,-2.2 4,-2.5 1,-0.2 468,-0.2 0.893 111.6 52.9 -62.6 -40.6 20.0 20.8 -5.0 41 49 A V H X S+ 0 0 0 -4,-3.0 4,-2.1 1,-0.2 -1,-0.2 0.907 109.0 48.8 -62.8 -42.1 22.5 18.1 -4.0 42 50 A D H X S+ 0 0 76 -4,-2.4 4,-0.5 2,-0.2 -1,-0.2 0.897 111.4 50.0 -65.5 -37.8 20.5 15.4 -5.8 43 51 A E H >< S+ 0 0 102 -4,-2.1 3,-0.8 1,-0.2 7,-0.3 0.919 110.7 51.4 -62.8 -43.2 20.3 17.6 -8.9 44 52 A F H 3< S+ 0 0 11 -4,-2.5 7,-2.1 1,-0.2 8,-0.4 0.859 115.5 39.2 -62.7 -39.8 24.0 18.2 -8.7 45 53 A Q H 3< S+ 0 0 20 -4,-2.1 -1,-0.2 6,-0.2 -2,-0.2 0.323 83.6 133.1 -97.5 9.3 24.9 14.5 -8.4 46 54 A A S X< S- 0 0 48 -3,-0.8 3,-2.2 -4,-0.5 6,-0.4 -0.215 73.2 -82.4 -58.3 149.3 22.3 13.2 -10.9 47 55 A S T 3 S+ 0 0 118 1,-0.3 -1,-0.1 4,-0.1 3,-0.1 -0.285 117.3 8.5 -56.2 131.6 23.7 10.7 -13.5 48 56 A G T 3 S+ 0 0 70 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.621 108.1 129.9 72.0 13.0 25.4 12.5 -16.4 49 57 A G S <> S- 0 0 23 -3,-2.2 4,-1.5 -4,-0.1 -1,-0.2 -0.103 76.4 -84.1 -90.8-171.1 25.0 15.8 -14.5 50 58 A V H > S+ 0 0 73 -7,-0.3 4,-2.4 1,-0.2 5,-0.2 0.901 120.7 57.3 -60.0 -46.6 27.3 18.7 -13.5 51 59 A G H > S+ 0 0 0 -7,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.913 106.7 47.0 -54.1 -49.2 28.7 17.0 -10.4 52 60 A E H > S+ 0 0 84 -6,-0.4 4,-2.2 -8,-0.4 -1,-0.2 0.859 110.9 53.4 -63.7 -34.5 30.0 14.0 -12.3 53 61 A R H X S+ 0 0 138 -4,-1.5 4,-1.5 2,-0.2 -1,-0.2 0.923 112.0 43.8 -65.3 -44.4 31.6 16.2 -14.9 54 62 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.857 111.3 55.3 -68.6 -35.5 33.4 18.3 -12.3 55 63 A Q H X S+ 0 0 13 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.915 107.1 48.5 -63.8 -44.0 34.5 15.1 -10.4 56 64 A K H X S+ 0 0 68 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.860 108.2 57.7 -64.7 -32.6 36.1 13.6 -13.6 57 65 A G H X S+ 0 0 1 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.910 107.7 44.8 -63.4 -42.7 37.8 17.0 -14.0 58 66 A L H X S+ 0 0 0 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.886 110.9 53.1 -69.0 -38.8 39.4 16.8 -10.6 59 67 A E H X S+ 0 0 75 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.875 110.6 48.6 -64.0 -35.3 40.4 13.2 -11.0 60 68 A R H >X S+ 0 0 92 -4,-2.0 3,-0.8 2,-0.2 4,-0.8 0.930 109.2 52.9 -67.4 -45.8 42.1 14.2 -14.3 61 69 A R H >X S+ 0 0 31 -4,-2.2 3,-1.0 1,-0.3 4,-0.7 0.888 104.6 55.7 -56.4 -41.8 43.8 17.1 -12.5 62 70 A A H 3< S+ 0 0 24 -4,-2.4 -1,-0.3 1,-0.3 3,-0.2 0.773 105.2 52.7 -64.2 -26.7 45.2 14.7 -9.9 63 71 A R H << S+ 0 0 159 -4,-0.9 -1,-0.3 -3,-0.8 -2,-0.2 0.655 113.8 43.5 -82.1 -15.4 46.8 12.6 -12.7 64 72 A K H << S+ 0 0 152 -3,-1.0 2,-0.3 -4,-0.8 -2,-0.2 0.390 110.9 54.0-110.2 0.6 48.5 15.7 -14.1 65 73 A T S < S- 0 0 32 -4,-0.7 3,-0.3 -3,-0.2 4,-0.0 -0.886 75.5-123.9-133.2 164.1 49.8 17.4 -10.9 66 74 A E S S+ 0 0 124 1,-0.3 -57,-0.4 -2,-0.3 2,-0.3 0.819 110.6 5.6 -73.3 -31.6 51.9 16.5 -7.9 67 75 A N S > S- 0 0 7 -59,-0.1 4,-0.6 -6,-0.1 -1,-0.3 -0.889 71.6-146.2-152.8 114.3 49.0 17.6 -5.7 68 76 A W T 4 S+ 0 0 6 -59,-0.3 4,-0.3 -2,-0.3 -6,-0.1 0.742 98.6 36.3 -59.3 -22.8 45.6 18.5 -7.4 69 77 A L T > S+ 0 0 6 2,-0.1 4,-2.8 3,-0.1 5,-0.2 0.720 90.5 88.0-102.8 -25.2 44.9 21.2 -4.7 70 78 A S H > S+ 0 0 34 -3,-0.2 4,-2.2 1,-0.2 5,-0.2 0.850 93.0 41.4 -45.5 -53.5 48.2 22.8 -3.8 71 79 A E H X S+ 0 0 135 -4,-0.6 4,-2.0 1,-0.2 -1,-0.2 0.930 117.3 48.0 -64.2 -47.3 48.4 25.5 -6.4 72 80 A W H > S+ 0 0 16 -4,-0.3 4,-3.0 1,-0.2 5,-0.3 0.880 112.4 50.0 -60.4 -40.7 44.7 26.5 -6.1 73 81 A W H X>S+ 0 0 47 -4,-2.8 4,-2.9 2,-0.2 5,-0.6 0.951 109.5 47.8 -66.4 -50.2 44.9 26.6 -2.3 74 82 A L H X>S+ 0 0 59 -4,-2.2 5,-2.3 -5,-0.2 4,-1.4 0.927 118.3 44.1 -55.9 -44.5 48.0 28.8 -2.0 75 83 A K H <>S+ 0 0 69 -4,-2.0 5,-2.6 -5,-0.2 6,-0.2 0.961 120.9 35.9 -65.8 -54.5 46.4 31.2 -4.6 76 84 A T H <5S+ 0 0 39 -4,-3.0 -2,-0.2 -5,-0.2 -3,-0.2 0.851 122.7 41.5 -72.2 -36.5 42.8 31.3 -3.2 77 85 A A H <5S- 0 0 27 -4,-2.9 -3,-0.2 -5,-0.3 -1,-0.2 0.819 136.4 -1.4 -82.7 -31.6 43.6 31.1 0.5 78 86 A Y T ><>S+ 0 0 1 138,-0.4 5,-3.1 140,-0.4 4,-2.1 0.806 81.0 97.5 -74.3 -27.1 47.9 39.9 6.9 86 94 A V B 45S-a 90 0A 0 1,-0.2 2,-2.4 137,-0.2 195,-0.1 -0.444 107.5 -15.4 -65.8 130.3 48.0 41.4 10.4 87 95 A I T 45S+ 0 0 1 3,-0.5 451,-2.1 193,-0.5 -1,-0.2 -0.235 136.1 63.5 71.1 -47.5 45.4 39.8 12.7 88 96 A Y T 45S- 0 0 59 -2,-2.4 -2,-0.2 -4,-0.3 -1,-0.2 0.604 124.4 -0.6 -84.3 -11.4 43.5 38.3 9.7 89 97 A S T <5S+ 0 0 14 -4,-2.1 -3,-0.2 1,-0.2 -4,-0.1 0.554 108.6 77.3-140.8 -51.2 46.2 36.0 8.3 90 98 A S B < -a 86 0A 2 -5,-3.1 -3,-0.5 223,-0.1 -1,-0.2 -0.610 68.4-143.6 -78.0 113.7 49.5 35.9 10.2 91 99 A P - 0 0 3 0, 0.0 221,-2.1 0, 0.0 2,-0.3 -0.452 11.2-146.9 -75.9 148.2 49.3 33.9 13.5 92 100 A G E -BC 311 536B 0 444,-2.2 444,-2.3 219,-0.2 2,-0.4 -0.778 5.7-155.0-113.0 158.8 51.2 35.0 16.6 93 101 A V E -BC 310 535B 0 217,-2.8 217,-2.0 -2,-0.3 2,-0.5 -0.998 1.9-154.4-135.3 138.2 52.8 32.9 19.3 94 102 A M E -BC 309 534B 23 440,-2.4 440,-1.4 -2,-0.4 215,-0.2 -0.948 9.5-158.1-115.4 131.5 53.6 33.8 22.9 95 103 A L - 0 0 8 213,-2.5 213,-0.4 -2,-0.5 438,-0.1 -0.535 38.6 -79.8 -99.2 167.4 56.3 32.1 24.9 96 104 A P - 0 0 51 0, 0.0 -1,-0.1 0, 0.0 212,-0.1 -0.402 65.2 -87.6 -64.2 147.9 56.7 31.9 28.7 97 105 A K - 0 0 121 210,-0.1 210,-0.2 1,-0.1 209,-0.1 -0.370 45.4-124.8 -61.0 131.8 58.0 35.2 30.1 98 106 A Q - 0 0 42 208,-3.1 -1,-0.1 1,-0.1 8,-0.0 -0.375 7.7-134.7 -78.3 151.1 61.9 35.3 30.2 99 107 A D + 0 0 144 -2,-0.1 -1,-0.1 6,-0.1 7,-0.1 0.400 61.0 123.5 -91.6 2.2 63.8 36.0 33.4 100 108 A F - 0 0 16 5,-0.2 3,-0.1 1,-0.1 -2,-0.0 -0.373 35.2-176.4 -65.0 144.1 66.4 38.4 32.1 101 109 A V + 0 0 133 205,-0.0 2,-0.2 -2,-0.0 -1,-0.1 0.534 60.3 38.2-117.6 -14.0 66.2 41.8 34.0 102 110 A D S > S- 0 0 89 1,-0.0 4,-2.0 203,-0.0 5,-0.1 -0.765 92.2 -93.4-129.8 177.7 68.8 44.0 32.2 103 111 A L H > S+ 0 0 62 -2,-0.2 4,-3.0 1,-0.2 5,-0.3 0.885 121.1 58.7 -61.3 -39.9 70.0 44.5 28.6 104 112 A Q H > S+ 0 0 90 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.950 108.8 45.3 -54.3 -50.4 72.8 42.0 28.9 105 113 A G H > S+ 0 0 12 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.887 112.7 51.1 -61.1 -40.2 70.2 39.3 29.8 106 114 A Q H X S+ 0 0 3 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.951 114.7 41.2 -63.2 -50.8 67.9 40.4 26.9 107 115 A L H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -1,-0.2 0.802 110.1 57.9 -69.8 -29.8 70.6 40.3 24.3 108 116 A R H X S+ 0 0 109 -4,-2.3 4,-2.0 -5,-0.3 -1,-0.2 0.916 110.7 44.9 -65.0 -40.9 72.2 37.1 25.6 109 117 A F H X S+ 0 0 25 -4,-1.8 4,-2.5 -5,-0.2 -2,-0.2 0.937 112.5 49.7 -67.6 -46.7 68.8 35.5 25.1 110 118 A A H X S+ 0 0 1 -4,-2.4 4,-2.4 1,-0.2 -2,-0.2 0.888 111.4 50.7 -59.6 -38.2 68.3 37.0 21.6 111 119 A A H X S+ 0 0 2 -4,-2.5 4,-2.6 2,-0.2 -1,-0.2 0.915 110.8 47.6 -65.5 -42.5 71.7 35.8 20.6 112 120 A K H X S+ 0 0 37 -4,-2.0 4,-2.0 2,-0.2 -2,-0.2 0.874 110.9 52.1 -65.7 -37.7 71.0 32.3 21.8 113 121 A L H X S+ 0 0 3 -4,-2.5 4,-1.9 2,-0.2 -2,-0.2 0.934 110.7 48.0 -63.4 -46.4 67.7 32.3 19.9 114 122 A I H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.921 110.8 50.1 -60.3 -45.6 69.5 33.4 16.8 115 123 A E H X S+ 0 0 12 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.870 107.9 55.8 -62.1 -35.6 72.2 30.7 17.2 116 124 A G H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.890 106.3 49.0 -64.4 -39.9 69.3 28.2 17.6 117 125 A V H X S+ 0 0 0 -4,-1.9 4,-2.4 1,-0.2 -1,-0.2 0.900 109.7 51.7 -67.7 -39.0 67.7 29.2 14.3 118 126 A L H X S+ 0 0 4 -4,-2.1 4,-0.9 2,-0.2 -1,-0.2 0.863 107.9 52.9 -65.3 -33.1 71.1 28.9 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238 A W H X S+ 0 0 1 -4,-2.8 4,-3.2 2,-0.2 5,-0.2 0.879 107.2 56.4 -66.7 -38.4 50.4 48.1 0.5 231 239 A A H X S+ 0 0 12 -4,-1.8 4,-1.7 -5,-0.3 -1,-0.2 0.906 111.6 44.9 -59.4 -39.7 51.0 47.1 -3.2 232 240 A K H X S+ 0 0 108 -4,-1.4 4,-1.5 2,-0.2 -2,-0.2 0.940 116.7 42.9 -68.5 -49.7 50.5 50.8 -4.0 233 241 A A H X S+ 0 0 5 -4,-2.6 4,-2.9 1,-0.2 -2,-0.2 0.844 111.0 57.3 -66.0 -34.4 52.7 52.1 -1.3 234 242 A Y H X S+ 0 0 32 -4,-3.2 4,-2.2 2,-0.2 -1,-0.2 0.936 104.6 50.4 -61.9 -48.1 55.3 49.4 -2.0 235 243 A N H < S+ 0 0 97 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.894 114.1 45.5 -58.5 -40.0 55.7 50.5 -5.6 236 244 A T H >< S+ 0 0 24 -4,-1.5 3,-1.4 1,-0.2 4,-0.4 0.919 110.0 55.1 -68.5 -44.2 56.2 54.1 -4.4 237 245 A L H >< S+ 0 0 0 -4,-2.9 3,-0.7 1,-0.3 -2,-0.2 0.875 106.9 48.7 -58.1 -42.4 58.6 53.1 -1.7 238 246 A I T 3< S+ 0 0 36 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.272 82.9 90.4 -87.4 13.7 61.0 51.2 -4.0 239 247 A K T < S+ 0 0 140 -3,-1.4 2,-0.3 -5,-0.1 -1,-0.2 0.853 77.0 75.2 -73.0 -32.7 61.3 54.0 -6.6 240 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31.7-110.9 -94.8 160.3 60.8 42.7 24.5 304 312 A E T 3 S+ 0 0 94 -44,-1.3 -43,-0.1 1,-0.3 -198,-0.1 0.811 114.0 56.5 -57.5 -34.3 62.8 44.5 27.3 305 313 A D T 3 S- 0 0 30 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.476 124.2 -96.4 -79.7 -2.9 60.5 43.1 30.0 306 314 A G S < S+ 0 0 0 -3,-1.6 -208,-3.1 1,-0.4 2,-0.3 0.336 78.4 140.2 105.2 -8.4 61.1 39.5 29.1 307 315 A S + 0 0 4 -210,-0.2 -4,-3.0 -5,-0.1 -1,-0.4 -0.568 28.4 172.2 -70.6 127.6 58.0 39.0 27.0 308 316 A C E + H 0 302B 1 -213,-0.4 -213,-2.5 -2,-0.3 2,-0.3 -0.925 12.7 110.5-138.2 161.0 59.0 37.0 23.9 309 317 A G E -BH 94 301B 0 -8,-2.3 -8,-3.2 -2,-0.3 2,-0.3 -0.967 42.7-106.4 170.3-153.8 57.3 35.2 21.0 310 318 A L E -BH 93 300B 3 -217,-2.0 -217,-2.8 -2,-0.3 2,-0.3 -0.978 4.6-147.6-160.2 167.6 56.9 35.4 17.2 311 319 A V E -BH 92 299B 1 -12,-1.8 -12,-1.6 -2,-0.3 2,-0.3 -0.983 22.2-163.4-142.1 132.2 54.6 36.2 14.3 312 320 A Y E - H 0 298B 2 -221,-2.1 2,-0.3 -2,-0.3 -14,-0.2 -0.922 25.1-113.7-126.7 147.5 54.7 34.3 11.0 313 321 A E > - 0 0 2 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0.882 110.1 52.6 -68.8 -37.0 51.2 56.3 3.0 364 372 A I H X S+ 0 0 0 -4,-2.5 4,-2.2 2,-0.2 -2,-0.2 0.916 109.2 48.8 -63.6 -43.4 52.8 55.7 6.5 365 373 A E H X S+ 0 0 56 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.910 110.9 50.3 -64.3 -41.1 50.1 57.9 8.1 366 374 A K H X S+ 0 0 119 -4,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.892 109.8 51.2 -63.9 -38.1 47.3 56.0 6.3 367 375 A A H X S+ 0 0 0 -4,-2.2 4,-2.4 1,-0.2 -1,-0.2 0.893 108.8 51.2 -66.6 -38.3 48.8 52.7 7.4 368 376 A K H X S+ 0 0 44 -4,-2.2 4,-2.1 2,-0.2 -83,-0.3 0.908 111.1 48.1 -64.5 -41.4 48.9 53.9 11.1 369 377 A Q H X S+ 0 0 120 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.922 112.1 48.9 -65.2 -44.9 45.3 54.9 10.9 370 378 A N H X S+ 0 0 47 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.929 113.0 46.7 -61.2 -46.7 44.2 51.6 9.4 371 379 A L H X S+ 0 0 0 -4,-2.4 4,-3.0 2,-0.2 5,-0.2 0.873 107.4 56.4 -65.5 -38.2 46.1 49.5 11.9 372 380 A S H X S+ 0 0 26 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.933 108.2 48.4 -58.9 -45.6 44.8 51.5 14.9 373 381 A I H X S+ 0 0 116 -4,-1.8 4,-1.2 1,-0.2 -1,-0.2 0.920 112.6 49.7 -59.8 -43.4 41.2 50.8 13.8 374 382 A M H X S+ 0 0 7 -4,-1.9 4,-0.5 1,-0.2 3,-0.3 0.927 113.0 44.9 -61.0 -49.0 42.1 47.1 13.4 375 383 A I H >< S+ 0 0 26 -4,-3.0 3,-1.1 1,-0.2 -2,-0.2 0.895 109.2 55.2 -64.9 -41.2 43.7 46.8 16.8 376 384 A Q H 3< S+ 0 0 136 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.789 108.6 50.2 -63.7 -26.6 41.0 48.7 18.6 377 385 A D H 3< S+ 0 0 39 -4,-1.2 187,-2.8 -3,-0.3 2,-0.5 0.547 90.3 97.5 -89.5 -7.8 38.4 46.3 17.2 378 386 A L E << -M 563 0F 17 -3,-1.1 2,-0.6 -4,-0.5 185,-0.2 -0.718 51.5-169.6 -89.4 128.1 40.3 43.1 18.3 379 387 A D E +M 562 0F 28 183,-3.2 183,-2.2 -2,-0.5 2,-0.4 -0.950 17.3 169.9-115.4 109.0 39.3 41.4 21.5 380 388 A I E +M 561 0F 25 -2,-0.6 2,-0.3 181,-0.2 181,-0.2 -0.968 10.7 178.7-128.0 139.7 41.8 38.8 22.6 381 389 A T E -M 560 0F 22 179,-2.6 179,-2.6 -2,-0.4 2,-0.5 -0.984 15.2-152.0-136.9 147.3 42.2 36.8 25.8 382 390 A V E -M 559 0F 15 -2,-0.3 2,-0.4 177,-0.2 177,-0.2 -0.980 15.5-173.5-119.6 130.1 44.6 34.1 26.9 383 391 A M E -M 558 0F 23 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P H >4>S+ 0 0 2 0, 0.0 5,-2.5 0, 0.0 3,-1.1 0.913 112.9 53.7 -56.3 -37.7 40.7 12.5 28.9 394 402 A K H ><5S+ 0 0 106 -4,-2.1 3,-1.7 1,-0.3 -2,-0.2 0.888 102.7 56.8 -62.5 -37.0 43.4 9.9 28.4 395 403 A S H 3<5S+ 0 0 80 -4,-1.9 -1,-0.3 -3,-0.3 -3,-0.1 0.657 109.5 46.8 -67.8 -15.4 42.5 8.3 31.8 396 404 A E T <<5S- 0 0 54 -3,-1.1 -1,-0.3 -4,-0.8 -2,-0.2 0.235 118.8-112.8-107.5 9.5 38.9 8.0 30.4 397 405 A K T < 5S+ 0 0 182 -3,-1.7 2,-0.4 1,-0.2 -3,-0.2 0.884 75.2 130.3 59.8 42.4 40.1 6.5 27.1 398 406 A L < - 0 0 8 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.2 -0.949 67.7-103.5-125.6 145.2 39.0 9.6 25.2 399 407 A S > - 0 0 27 -2,-0.4 4,-2.5 1,-0.2 5,-0.2 -0.510 25.9-143.6 -66.5 123.8 40.9 11.7 22.7 400 408 A P H > S+ 0 0 22 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.905 99.0 50.2 -57.9 -40.1 42.0 14.9 24.4 401 409 A D H > S+ 0 0 13 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.922 112.3 46.2 -64.3 -43.3 41.5 17.0 21.3 402 410 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.878 111.4 53.6 -65.7 -36.7 38.0 15.7 20.7 403 411 A F H X S+ 0 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440F 39 99,-2.8 101,-3.0 -2,-0.4 2,-0.4 -0.916 8.5 178.7-115.1 137.6 36.0 24.7 11.8 424 432 A E E -nO 524 439F 3 15,-1.3 15,-2.3 -2,-0.4 101,-0.2 -0.992 34.1-115.5-133.6 130.1 38.9 22.8 13.2 425 433 A S E - O 0 438F 26 99,-1.6 2,-0.4 -2,-0.4 101,-0.3 -0.415 26.1-163.6 -68.6 136.4 42.1 22.5 11.2 426 434 A A E - O 0 437F 3 11,-1.9 11,-1.3 -2,-0.1 2,-0.5 -0.969 18.8-127.7-118.3 135.5 43.1 19.0 10.0 427 435 A S E - O 0 436F 44 -2,-0.4 3,-0.2 9,-0.2 9,-0.2 -0.728 17.5-171.1 -86.4 129.7 46.7 18.4 8.8 428 436 A L > + 0 0 3 7,-2.5 3,-2.0 -2,-0.5 6,-0.2 0.069 47.4 122.8-103.6 21.6 46.9 16.7 5.4 429 437 A R T 3 + 0 0 15 6,-0.3 -289,-3.0 1,-0.3 -1,-0.2 0.544 52.5 79.8 -63.8 -7.6 50.7 16.2 5.7 430 438 A M T 3 S+ 0 0 20 52,-0.4 2,-0.3 -3,-0.2 -1,-0.3 0.712 92.8 67.0 -70.5 -14.5 50.4 12.4 5.2 431 439 A F S X S- 0 0 24 -3,-2.0 3,-2.6 -425,-0.1 -291,-0.3 -0.790 105.5 -86.1-109.1 149.5 50.2 13.4 1.5 432 440 A H T 3 S- 0 0 58 -425,-2.5 -423,-0.4 -2,-0.3 -2,-0.1 -0.277 112.2 -8.0 -52.8 122.5 52.7 15.0 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