==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE/TRANSFERASE INHIBITOR 07-NOV-11 3UJ8 . COMPND 2 MOLECULE: PHOSPHOETHANOLAMINE N-METHYLTRANSFERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PLASMODIUM FALCIPARUM; . AUTHOR S.G.LEE,Y.KIM,T.D.ALPERT,A.NAGATA,J.M.JEZ . 259 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12283.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 195 75.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 9.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 6.6 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 15 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 38.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 0 0 0 2 2 0 3 1 0 0 1 0 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 0 2 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 PARALLEL BRIDGES PER LADDER . 0 0 0 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 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 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 S > 0 0 136 0, 0.0 4,-2.2 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 -45.1 35.0 7.7 21.3 2 10 A D H > + 0 0 99 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.923 360.0 54.9 -61.7 -46.6 32.0 10.0 21.5 3 11 A K H > S+ 0 0 76 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.926 109.8 45.3 -51.3 -51.3 32.4 11.0 17.9 4 12 A T H > S+ 0 0 75 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.918 110.5 54.0 -65.8 -42.1 32.3 7.4 16.7 5 13 A F H X S+ 0 0 46 -4,-2.2 4,-0.6 1,-0.2 5,-0.4 0.923 114.2 41.2 -55.8 -46.6 29.4 6.4 18.9 6 14 A L H ><>S+ 0 0 8 -4,-2.4 5,-2.6 1,-0.2 3,-0.7 0.931 116.6 47.3 -69.9 -45.4 27.3 9.3 17.5 7 15 A E H 3<5S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.828 116.0 45.0 -63.3 -33.2 28.3 8.9 13.8 8 16 A N H 3<5S+ 0 0 102 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.494 127.9 13.7 -94.8 -5.2 27.8 5.1 13.9 9 17 A N T X<5S+ 0 0 96 -3,-0.7 3,-1.1 -4,-0.6 -3,-0.2 0.393 128.0 19.9-132.5 -90.4 24.4 5.0 15.6 10 18 A Q T 3 5S+ 0 0 27 -5,-0.4 -3,-0.1 1,-0.3 -4,-0.1 0.868 130.3 37.4 -62.7 -38.8 22.1 7.9 16.2 11 19 A Y T 3 S- 0 0 44 -3,-1.1 4,-2.6 1,-0.1 5,-0.2 -0.336 71.1 -98.2 -62.3 164.6 24.4 7.9 10.7 13 21 A D H > S+ 0 0 85 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.926 127.3 44.9 -52.8 -49.2 23.6 9.4 7.3 14 22 A E H > S+ 0 0 83 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.907 110.6 53.8 -65.0 -40.5 20.3 7.6 7.1 15 23 A G H > S+ 0 0 16 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.904 109.3 49.6 -58.5 -42.0 19.4 8.4 10.7 16 24 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.905 110.2 49.8 -62.8 -42.5 20.0 12.0 9.9 17 25 A K H X S+ 0 0 106 -4,-2.1 4,-1.9 2,-0.2 -2,-0.2 0.872 108.1 53.6 -68.4 -34.6 17.8 11.8 6.8 18 26 A V H X S+ 0 0 13 -4,-2.5 4,-1.5 2,-0.2 -1,-0.2 0.938 110.2 47.3 -62.8 -44.7 15.0 10.2 8.8 19 27 A Y H X S+ 0 0 40 -4,-2.1 4,-2.5 1,-0.2 5,-0.3 0.924 109.6 53.2 -60.8 -43.9 15.1 13.0 11.3 20 28 A E H X S+ 0 0 30 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.861 103.6 58.6 -61.8 -35.2 15.1 15.6 8.4 21 29 A F H < S+ 0 0 30 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.931 114.9 34.0 -57.2 -46.9 12.0 13.9 7.0 22 30 A I H < S+ 0 0 8 -4,-1.5 -2,-0.2 -3,-0.2 -1,-0.2 0.793 125.8 39.6 -85.1 -26.3 10.0 14.4 10.2 23 31 A F H < S- 0 0 18 -4,-2.5 10,-0.4 4,-0.3 -3,-0.2 0.690 112.8-108.0 -95.8 -22.1 11.4 17.8 11.3 24 32 A G >< - 0 0 29 -4,-2.2 3,-2.2 -5,-0.3 -1,-0.2 -0.152 54.9 -30.8 106.6 156.6 11.7 19.5 7.9 25 33 A E T 3 S+ 0 0 147 1,-0.3 8,-0.1 -4,-0.1 3,-0.1 -0.080 126.7 4.2 -47.7 127.1 14.5 20.4 5.5 26 34 A N T 3 S+ 0 0 28 1,-0.2 34,-2.0 6,-0.0 2,-0.4 0.429 110.7 100.1 79.0 0.7 17.8 21.3 7.2 27 35 A Y < + 0 0 13 -3,-2.2 -4,-0.3 -7,-0.2 -3,-0.2 -0.935 37.7 173.1-120.9 142.4 16.6 20.4 10.7 28 36 A I + 0 0 4 -2,-0.4 2,-0.3 -5,-0.1 -8,-0.1 0.025 63.4 69.3-130.8 28.1 17.1 17.3 12.9 29 37 A S S > S- 0 0 3 231,-0.1 3,-2.1 1,-0.1 91,-0.1 -0.958 92.5 -44.6-144.0 165.5 15.5 18.6 16.1 30 38 A S T 3 S- 0 0 2 -2,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.200 115.3 -7.8 -28.3 118.1 12.1 19.6 17.7 31 39 A G T >> S- 0 0 12 4,-0.1 4,-1.8 171,-0.1 3,-0.6 0.366 85.4-146.7 77.1 -5.3 9.8 21.7 15.7 32 40 A G H <> - 0 0 0 -3,-2.1 4,-1.7 1,-0.2 -8,-0.1 -0.046 68.3 -7.9 47.5-134.1 12.2 22.5 12.8 33 41 A L H 3> S+ 0 0 69 -10,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.894 134.5 53.4 -63.1 -45.5 11.9 25.9 11.2 34 42 A E H <> S+ 0 0 116 -3,-0.6 4,-1.7 1,-0.2 -1,-0.2 0.907 110.1 46.5 -64.1 -40.5 8.7 27.0 13.0 35 43 A A H X S+ 0 0 0 -4,-1.8 4,-2.9 2,-0.2 -1,-0.2 0.892 110.5 55.0 -66.0 -37.3 10.1 26.4 16.5 36 44 A T H X S+ 0 0 1 -4,-1.7 4,-2.0 1,-0.2 -2,-0.2 0.914 105.2 52.4 -61.7 -42.8 13.3 28.1 15.5 37 45 A K H < S+ 0 0 82 -4,-2.5 -1,-0.2 1,-0.2 4,-0.2 0.917 113.4 44.7 -56.9 -43.8 11.3 31.2 14.4 38 46 A K H >< S+ 0 0 132 -4,-1.7 3,-1.3 1,-0.2 4,-0.3 0.920 110.8 52.0 -67.5 -45.3 9.6 31.2 17.9 39 47 A I H 3< S+ 0 0 5 -4,-2.9 3,-0.3 1,-0.3 -1,-0.2 0.824 117.0 40.1 -62.7 -32.4 12.8 30.6 19.9 40 48 A L T >< S+ 0 0 0 -4,-2.0 3,-1.8 -5,-0.2 -1,-0.3 0.356 84.0 107.0 -96.2 5.9 14.6 33.5 18.1 41 49 A S T < S+ 0 0 68 -3,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.738 86.5 36.0 -63.7 -26.2 11.5 35.8 18.1 42 50 A D T 3 S+ 0 0 82 -3,-0.3 2,-0.4 -4,-0.3 -1,-0.3 0.180 93.5 110.1-111.0 16.5 12.9 38.2 20.8 43 51 A I < - 0 0 9 -3,-1.8 2,-0.5 103,-0.0 -3,-0.0 -0.792 52.6-155.0 -97.8 132.0 16.5 38.0 19.8 44 52 A E + 0 0 164 -2,-0.4 2,-0.3 2,-0.0 -2,-0.0 -0.931 29.6 140.8-112.4 123.3 18.2 41.1 18.3 45 53 A L - 0 0 27 -2,-0.5 2,-0.2 4,-0.1 26,-0.0 -0.918 23.2-164.2-145.1 168.1 21.2 40.7 16.0 46 54 A N > - 0 0 69 -2,-0.3 3,-1.9 24,-0.1 26,-0.2 -0.812 46.2 -71.0-146.4-167.7 22.5 42.3 12.9 47 55 A E T 3 S+ 0 0 106 1,-0.3 23,-0.1 -2,-0.2 25,-0.1 0.672 127.8 52.1 -65.6 -16.0 25.0 42.0 10.0 48 56 A N T 3 S+ 0 0 114 23,-0.1 -1,-0.3 2,-0.1 2,-0.1 0.472 87.0 110.0 -97.7 -3.4 27.9 42.6 12.3 49 57 A S < - 0 0 8 -3,-1.9 23,-2.6 20,-0.2 2,-0.5 -0.382 57.5-145.2 -73.3 149.8 26.9 40.0 14.9 50 58 A K E -a 72 0A 80 21,-0.2 64,-2.3 -2,-0.1 65,-1.5 -0.979 18.8-171.2-116.5 129.6 28.9 36.8 15.5 51 59 A V E -ab 73 115A 2 21,-2.6 23,-2.4 -2,-0.5 2,-0.4 -0.933 13.2-158.0-124.7 139.0 27.0 33.7 16.4 52 60 A L E -ab 74 116A 0 63,-2.4 65,-3.1 -2,-0.4 2,-0.6 -0.970 5.1-161.8-111.6 130.9 28.1 30.2 17.5 53 61 A D E > -ab 75 117A 2 21,-2.6 23,-2.5 -2,-0.4 2,-0.7 -0.956 11.3-150.8-112.3 111.7 25.8 27.2 17.1 54 62 A I E 3 S+a 76 0A 3 63,-2.7 65,-0.5 -2,-0.6 23,-0.1 -0.753 84.2 8.6 -87.7 112.3 26.8 24.4 19.3 55 63 A G T 3 S- 0 0 2 21,-2.6 -1,-0.3 -2,-0.7 22,-0.3 0.923 80.1-176.5 83.4 56.0 25.8 21.1 17.7 56 64 A S X - 0 0 2 20,-1.7 3,-2.1 -3,-0.6 5,-0.4 0.577 7.3-176.2 -72.9 -12.2 24.8 22.7 14.4 57 65 A G T 3 - 0 0 0 1,-0.3 29,-0.2 19,-0.2 -1,-0.2 -0.252 68.8 -8.9 61.3-134.4 23.5 19.6 12.7 58 66 A L T 3 S- 0 0 0 -32,-0.2 -1,-0.3 27,-0.1 31,-0.1 0.474 101.5-111.0 -79.1 -3.3 22.4 20.0 9.1 59 67 A G S <> S+ 0 0 0 -3,-2.1 4,-2.6 3,-0.0 5,-0.2 0.445 75.0 134.1 96.3 2.1 22.8 23.8 9.6 60 68 A G H > S+ 0 0 3 -34,-2.0 4,-2.5 1,-0.2 5,-0.2 0.857 74.7 52.4 -52.6 -42.9 19.2 25.0 9.5 61 69 A G H > S+ 0 0 7 -5,-0.4 4,-2.7 -35,-0.3 -1,-0.2 0.921 111.0 46.2 -60.9 -46.3 19.6 27.2 12.5 62 70 A C H > S+ 0 0 0 -6,-0.3 4,-2.6 1,-0.2 5,-0.2 0.910 112.1 52.0 -62.4 -42.7 22.7 28.9 11.1 63 71 A M H X S+ 0 0 33 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.919 112.5 45.1 -59.1 -44.5 20.9 29.4 7.8 64 72 A Y H X S+ 0 0 31 -4,-2.5 4,-3.1 2,-0.2 5,-0.3 0.926 112.7 49.3 -68.2 -45.7 17.9 31.0 9.5 65 73 A I H X>S+ 0 0 0 -4,-2.7 4,-2.3 1,-0.2 6,-0.7 0.927 114.2 46.3 -60.9 -42.8 20.0 33.2 11.7 66 74 A N H X5S+ 0 0 24 -4,-2.6 4,-1.7 -5,-0.2 -1,-0.2 0.898 114.8 47.4 -67.1 -39.1 22.0 34.4 8.8 67 75 A E H <5S+ 0 0 156 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.933 117.1 41.7 -64.6 -46.8 18.9 34.9 6.7 68 76 A K H <5S+ 0 0 82 -4,-3.1 -2,-0.2 -5,-0.2 -3,-0.2 0.898 134.8 13.7 -69.7 -40.6 17.0 36.8 9.4 69 77 A Y H <5S- 0 0 23 -4,-2.3 -3,-0.2 -5,-0.3 -20,-0.2 0.582 88.7-123.1-116.1 -19.3 19.8 39.0 10.7 70 78 A G << + 0 0 22 -4,-1.7 -4,-0.2 -5,-0.5 -3,-0.1 0.575 59.6 157.6 79.6 10.6 22.7 38.9 8.2 71 79 A A - 0 0 0 -6,-0.7 2,-0.5 1,-0.1 -1,-0.2 -0.213 51.3-106.3 -71.9 154.4 24.9 37.7 11.1 72 80 A H E -a 50 0A 76 -23,-2.6 -21,-2.6 -26,-0.2 2,-0.4 -0.697 42.2-164.3 -71.8 126.2 28.1 35.7 10.9 73 81 A T E -ac 51 96A 4 22,-3.1 24,-2.2 -2,-0.5 2,-0.5 -0.971 14.9-172.9-123.2 131.6 27.3 32.1 11.9 74 82 A H E -ac 52 97A 34 -23,-2.4 -21,-2.6 -2,-0.4 2,-0.4 -0.977 9.7-165.1-122.8 113.2 29.8 29.4 13.0 75 83 A G E -ac 53 98A 0 22,-3.3 24,-2.4 -2,-0.5 2,-0.4 -0.868 1.6-165.4-101.6 133.9 28.3 26.0 13.5 76 84 A I E +ac 54 99A 2 -23,-2.5 -21,-2.6 -2,-0.4 -20,-1.7 -0.971 13.0 168.5-116.0 130.2 30.3 23.3 15.3 77 85 A D E - c 0 100A 1 22,-2.3 24,-1.5 -2,-0.4 6,-0.1 -0.994 31.3-145.7-142.3 138.4 29.2 19.6 15.1 78 86 A I S S+ 0 0 9 -2,-0.3 2,-0.8 22,-0.2 24,-0.1 0.762 79.3 86.1 -74.6 -23.5 31.2 16.6 16.3 79 87 A C > - 0 0 0 1,-0.2 4,-2.1 22,-0.1 3,-0.3 -0.689 61.4-162.6 -87.1 111.8 29.8 14.3 13.5 80 88 A S H > S+ 0 0 38 -2,-0.8 4,-2.3 1,-0.2 -1,-0.2 0.845 89.6 55.0 -59.7 -39.0 32.0 14.7 10.4 81 89 A N H > S+ 0 0 26 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.877 107.8 49.0 -65.0 -37.3 29.3 13.1 8.2 82 90 A I H > S+ 0 0 0 -3,-0.3 4,-2.7 2,-0.2 -2,-0.2 0.911 110.3 50.5 -68.3 -42.6 26.7 15.6 9.3 83 91 A V H X S+ 0 0 6 -4,-2.1 4,-2.5 2,-0.2 -2,-0.2 0.901 108.0 53.8 -62.4 -39.0 29.0 18.5 8.7 84 92 A N H X S+ 0 0 98 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.923 110.7 46.6 -61.3 -41.5 29.7 17.2 5.2 85 93 A M H >< S+ 0 0 16 -4,-1.9 3,-0.8 1,-0.2 4,-0.4 0.916 110.6 52.3 -63.8 -44.2 25.9 17.1 4.6 86 94 A A H >< S+ 0 0 0 -4,-2.7 3,-1.8 1,-0.2 4,-0.4 0.903 104.4 57.0 -57.9 -42.7 25.5 20.7 6.0 87 95 A N H >< S+ 0 0 81 -4,-2.5 3,-0.5 1,-0.3 -1,-0.2 0.747 101.9 56.1 -63.5 -23.7 28.2 21.9 3.7 88 96 A E T << S+ 0 0 153 -4,-0.8 -1,-0.3 -3,-0.8 -2,-0.2 0.559 100.8 60.4 -81.5 -8.4 26.3 20.6 0.7 89 97 A R T < S+ 0 0 76 -3,-1.8 2,-0.4 -4,-0.4 -1,-0.2 0.515 104.2 49.1 -97.2 -9.8 23.3 22.7 1.8 90 98 A V < + 0 0 33 -3,-0.5 2,-0.3 -4,-0.4 -1,-0.1 -0.997 61.1 170.6-135.9 133.4 24.9 26.1 1.6 91 99 A S + 0 0 114 -2,-0.4 3,-0.1 1,-0.1 -3,-0.0 -0.993 60.3 14.2-141.6 154.2 27.0 27.7 -1.2 92 100 A G S S+ 0 0 93 -2,-0.3 2,-0.6 1,-0.2 -1,-0.1 0.652 87.0 121.2 64.9 18.8 28.5 31.1 -2.0 93 101 A N > - 0 0 55 3,-0.1 3,-1.3 1,-0.1 -1,-0.2 -0.894 38.6-176.7-119.6 101.8 27.9 32.4 1.6 94 102 A N T 3 S+ 0 0 149 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.379 79.9 65.1 -81.3 7.7 31.1 33.5 3.3 95 103 A K T 3 S+ 0 0 48 -23,-0.1 -22,-3.1 1,-0.1 2,-0.5 0.282 89.5 73.0-111.0 10.2 29.2 34.3 6.6 96 104 A I E < +c 73 0A 20 -3,-1.3 2,-0.4 -24,-0.2 -22,-0.2 -0.994 58.8 175.6-121.5 123.3 28.2 30.7 7.2 97 105 A I E -c 74 0A 89 -24,-2.2 -22,-3.3 -2,-0.5 2,-0.4 -0.998 11.3-167.2-126.5 131.3 30.9 28.3 8.4 98 106 A F E -c 75 0A 16 -2,-0.4 2,-0.4 -24,-0.2 -22,-0.2 -0.971 12.0-175.2-114.1 136.0 30.3 24.6 9.5 99 107 A E E -c 76 0A 41 -24,-2.4 -22,-2.3 -2,-0.4 2,-0.7 -0.995 24.2-134.0-137.0 132.3 33.2 22.9 11.3 100 108 A A E +c 77 0A 40 -2,-0.4 2,-0.3 -24,-0.2 -22,-0.2 -0.768 56.7 115.0 -84.9 113.4 33.6 19.3 12.4 101 109 A N - 0 0 56 -24,-1.5 2,-0.5 -2,-0.7 -22,-0.1 -0.960 69.7 -97.6-169.2 156.1 34.9 19.3 16.0 102 110 A D >> - 0 0 37 -2,-0.3 3,-1.6 1,-0.1 4,-1.3 -0.752 30.4-142.6 -77.0 124.2 34.1 18.4 19.6 103 111 A I T 34 S+ 0 0 4 -2,-0.5 -1,-0.1 1,-0.3 -26,-0.0 0.808 98.0 65.4 -60.3 -24.4 32.9 21.6 21.2 104 112 A L T 34 S+ 0 0 27 1,-0.2 -1,-0.3 3,-0.0 -2,-0.0 0.685 110.9 32.9 -74.5 -18.2 34.7 20.5 24.4 105 113 A T T <4 S+ 0 0 97 -3,-1.6 -1,-0.2 2,-0.0 -2,-0.2 0.517 92.9 111.7-110.9 -10.3 38.1 20.8 22.7 106 114 A K < - 0 0 43 -4,-1.3 2,-0.5 1,-0.0 -5,-0.0 -0.358 56.5-146.3 -64.3 137.8 37.4 23.7 20.4 107 115 A E + 0 0 174 -2,-0.1 -1,-0.0 0, 0.0 -2,-0.0 -0.929 22.6 168.0-110.7 133.4 39.2 26.9 21.2 108 116 A F - 0 0 28 -2,-0.5 3,-0.1 28,-0.1 4,-0.0 -0.954 40.1 -95.8-131.5 156.1 37.7 30.4 20.6 109 117 A P > - 0 0 81 0, 0.0 3,-0.6 0, 0.0 4,-0.2 -0.316 45.9 -99.6 -65.9 151.9 38.9 33.8 21.8 110 118 A E T 3 S+ 0 0 112 1,-0.2 30,-0.3 2,-0.1 32,-0.1 -0.382 106.4 20.1 -63.7 150.4 37.4 35.3 25.0 111 119 A N T 3 S+ 0 0 71 28,-2.8 31,-0.3 30,-0.6 -1,-0.2 0.885 89.8 128.8 57.7 46.4 34.6 37.9 24.4 112 120 A N < + 0 0 26 28,-2.2 2,-0.4 -3,-0.6 29,-0.2 0.818 46.3 59.5-103.4 -38.5 34.0 36.6 20.8 113 121 A F E - d 0 141A 4 27,-2.4 29,-2.9 -4,-0.2 -62,-0.2 -0.792 46.2-162.1-111.4 139.6 30.3 35.9 20.3 114 122 A D E S+ 0 0 30 -64,-2.3 32,-2.2 -2,-0.4 2,-0.4 0.802 91.4 19.9 -75.3 -33.0 27.1 38.0 20.4 115 123 A L E -bd 51 146A 1 -65,-1.5 -63,-2.4 30,-0.2 2,-0.5 -0.995 59.2-165.7-140.7 130.1 25.0 34.9 20.7 116 124 A I E -bd 52 147A 0 30,-2.3 32,-2.6 -2,-0.4 2,-0.4 -0.994 25.8-175.7-111.2 124.9 25.9 31.3 21.6 117 125 A Y E +bd 53 148A 1 -65,-3.1 -63,-2.7 -2,-0.5 2,-0.3 -0.938 13.2 174.1-128.7 138.3 23.0 29.1 20.5 118 126 A S E - 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0 0 17 -5,-1.6 2,-0.5 -6,-0.2 -49,-0.2 -0.475 37.8-146.8 -74.0 152.9 22.0 10.9 27.2 174 182 A T - 0 0 44 -51,-2.6 2,-0.6 -49,-0.2 -49,-0.2 -0.933 23.1-173.8-117.2 102.3 22.5 12.7 30.4 175 183 A L + 0 0 12 -2,-0.5 2,-0.2 -22,-0.1 -22,-0.2 -0.886 5.5 175.8-105.4 119.8 19.1 14.2 31.3 176 184 A I - 0 0 14 -2,-0.6 -22,-1.7 -24,-0.4 2,-0.1 -0.599 36.5 -84.8-112.3 172.9 18.9 16.6 34.2 177 185 A T > - 0 0 6 -24,-0.2 4,-2.4 -2,-0.2 5,-0.2 -0.396 33.7-116.3 -76.7 157.4 16.0 18.6 35.6 178 186 A V H > S+ 0 0 3 -24,-0.3 4,-2.4 1,-0.2 5,-0.2 0.893 118.7 52.5 -56.7 -37.3 15.2 22.1 34.3 179 187 A E H > S+ 0 0 108 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.908 107.9 48.1 -68.2 -43.0 16.1 23.4 37.8 180 188 A E H > S+ 0 0 95 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.900 111.2 53.0 -61.9 -40.1 19.5 21.7 37.9 181 189 A Y H X S+ 0 0 1 -4,-2.4 4,-1.8 1,-0.2 3,-0.2 0.940 109.2 47.3 -61.1 -50.0 20.2 23.0 34.4 182 190 A A H X S+ 0 0 12 -4,-2.4 4,-2.3 1,-0.2 -1,-0.2 0.885 108.7 56.5 -59.8 -38.0 19.4 26.6 35.5 183 191 A D H X S+ 0 0 108 -4,-2.1 4,-2.6 1,-0.2 -1,-0.2 0.858 103.4 53.9 -63.6 -36.1 21.6 26.1 38.6 184 192 A I H X S+ 0 0 19 -4,-1.8 4,-1.7 -3,-0.2 -1,-0.2 0.941 108.3 49.0 -61.8 -45.9 24.6 25.2 36.4 185 193 A L H <>S+ 0 0 1 -4,-1.8 5,-2.0 1,-0.2 -2,-0.2 0.922 112.2 48.6 -61.1 -41.6 24.2 28.4 34.4 186 194 A T H ><5S+ 0 0 82 -4,-2.3 3,-1.9 1,-0.2 -1,-0.2 0.920 108.9 52.9 -63.4 -41.5 24.0 30.4 37.7 187 195 A A H 3<5S+ 0 0 75 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.804 104.0 57.7 -64.0 -27.7 27.1 28.6 39.0 188 196 A C T 3<5S- 0 0 11 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.323 122.1-108.7 -84.7 6.1 28.9 29.6 35.8 189 197 A N T < 5 + 0 0 91 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.564 62.8 156.5 79.9 13.0 28.1 33.3 36.6 190 198 A F < - 0 0 8 -5,-2.0 3,-0.3 1,-0.1 2,-0.3 -0.390 31.2-141.2 -65.8 149.5 25.6 33.9 33.9 191 199 A K E S+F 256 0A 78 65,-3.1 65,-2.8 1,-0.2 3,-0.2 -0.712 72.7 21.9-110.1 161.2 23.2 36.7 34.7 192 200 A N E S- 0 0 111 -2,-0.3 2,-0.5 1,-0.2 -1,-0.2 0.883 78.4-168.9 52.3 44.0 19.4 37.1 34.0 193 201 A V E - 0 0 41 -3,-0.3 2,-0.5 62,-0.1 62,-0.2 -0.525 5.5-174.0 -71.2 117.4 19.1 33.3 33.9 194 202 A V E -F 254 0A 65 60,-3.2 60,-2.3 -2,-0.5 2,-0.4 -0.965 3.8-175.4-115.6 122.0 15.6 32.5 32.5 195 203 A S E -F 253 0A 54 -2,-0.5 2,-0.4 58,-0.2 58,-0.2 -0.944 0.7-173.7-114.1 139.6 14.4 28.9 32.4 196 204 A K E -F 252 0A 99 56,-2.4 56,-2.3 -2,-0.4 2,-1.0 -0.998 23.3-139.8-130.5 130.8 11.2 27.8 30.9 197 205 A D E +F 251 0A 71 -2,-0.4 3,-0.4 54,-0.2 54,-0.2 -0.808 25.8 177.2 -83.1 105.3 9.7 24.4 31.0 198 206 A L > + 0 0 37 52,-2.8 4,-2.5 -2,-1.0 5,-0.2 -0.012 36.5 124.1-100.7 31.3 8.3 24.2 27.4 199 207 A S H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.832 71.5 52.8 -62.3 -35.4 7.1 20.7 27.7 200 208 A D H > S+ 0 0 109 -3,-0.4 4,-1.6 2,-0.2 -1,-0.2 0.936 112.9 43.5 -66.1 -46.2 3.5 21.7 26.7 201 209 A Y H > S+ 0 0 58 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.900 113.0 53.7 -62.4 -40.4 4.7 23.4 23.6 202 210 A W H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 -2,-0.2 0.921 105.2 53.6 -61.1 -44.0 7.0 20.5 22.9 203 211 A N H X S+ 0 0 29 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.881 107.9 51.2 -57.6 -38.0 4.1 18.2 23.2 204 212 A Q H X S+ 0 0 123 -4,-1.6 4,-2.0 2,-0.2 -1,-0.2 0.909 109.7 48.7 -66.9 -42.6 2.3 20.2 20.6 205 213 A L H X S+ 0 0 20 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.920 110.9 51.5 -60.7 -45.0 5.3 20.1 18.2 206 214 A L H X S+ 0 0 1 -4,-2.7 4,-2.8 1,-0.2 -2,-0.2 0.883 108.3 51.6 -59.5 -41.0 5.5 16.3 18.7 207 215 A E H X S+ 0 0 91 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.898 110.1 48.0 -66.8 -40.6 1.8 15.9 17.9 208 216 A V H X S+ 0 0 103 -4,-2.0 4,-2.3 2,-0.2 -1,-0.2 0.915 114.5 47.0 -62.9 -43.5 2.1 17.9 14.6 209 217 A E H X S+ 0 0 13 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.901 110.9 51.4 -65.0 -42.6 5.2 15.8 13.7 210 218 A H H X S+ 0 0 17 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.907 110.9 48.5 -60.9 -44.3 3.4 12.6 14.6 211 219 A K H X S+ 0 0 120 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.918 110.4 51.4 -62.8 -44.1 0.5 13.5 12.4 212 220 A Y H X S+ 0 0 105 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.924 109.0 51.0 -58.3 -45.5 2.8 14.4 9.5 213 221 A L H < S+ 0 0 0 -4,-2.5 3,-0.4 1,-0.2 -1,-0.2 0.925 112.0 46.8 -58.4 -46.4 4.5 11.1 9.8 214 222 A H H >< S+ 0 0 84 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.892 113.0 47.7 -63.9 -42.0 1.2 9.2 9.7 215 223 A E H 3< S+ 0 0 125 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.638 117.2 43.4 -77.5 -13.1 -0.2 11.1 6.8 216 224 A N T 3X S+ 0 0 53 -4,-1.3 4,-2.3 -3,-0.4 -1,-0.2 0.035 75.7 121.0-119.1 26.6 3.1 10.7 4.8 217 225 A K H <> + 0 0 83 -3,-1.0 4,-2.8 1,-0.2 5,-0.2 0.878 70.0 55.7 -58.3 -43.9 3.7 7.1 5.6 218 226 A E H > S+ 0 0 145 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.925 111.0 44.1 -59.2 -45.8 3.6 5.9 2.0 219 227 A E H > S+ 0 0 92 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.918 112.0 54.0 -65.1 -42.2 6.4 8.3 1.0 220 228 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.924 107.3 50.4 -56.4 -46.3 8.4 7.4 4.1 221 229 A L H < S+ 0 0 58 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.860 109.4 51.8 -63.2 -34.6 8.3 3.7 3.3 222 230 A K H < S+ 0 0 150 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.885 116.8 38.7 -67.8 -38.2 9.5 4.5 -0.2 223 231 A L H < S+ 0 0 98 -4,-2.1 -2,-0.2 -5,-0.1 -1,-0.2 0.797 136.3 0.4 -79.8 -31.4 12.4 6.5 1.1 224 232 A F S < S- 0 0 38 -4,-2.6 2,-0.3 -5,-0.2 -3,-0.1 0.309 92.3 -81.4-127.3-117.0 13.3 4.3 4.0 225 233 A S > - 0 0 44 1,-0.1 4,-1.8 -5,-0.1 5,-0.1 -0.968 28.6-108.5-158.9 164.5 11.7 1.1 5.3 226 234 A E H > S+ 0 0 113 -2,-0.3 4,-2.7 2,-0.2 5,-0.2 0.869 118.1 57.8 -66.4 -37.0 8.8 -0.1 7.4 227 235 A K H > S+ 0 0 145 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.930 108.0 45.7 -57.1 -48.1 11.2 -1.0 10.3 228 236 A K H > S+ 0 0 65 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.861 111.1 54.3 -64.9 -36.1 12.5 2.6 10.4 229 237 A F H X S+ 0 0 6 -4,-1.8 4,-3.1 2,-0.2 -2,-0.2 0.945 108.7 47.4 -61.3 -49.2 8.9 3.9 10.3 230 238 A I H X S+ 0 0 75 -4,-2.7 4,-2.9 1,-0.2 5,-0.3 0.916 111.5 50.7 -60.7 -44.1 7.8 1.8 13.3 231 239 A S H X S+ 0 0 70 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.933 114.8 43.2 -58.5 -46.8 10.9 2.9 15.3 232 240 A L H X S+ 0 0 13 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.931 114.4 50.1 -65.7 -46.4 10.2 6.5 14.6 233 241 A D H X S+ 0 0 32 -4,-3.1 4,-2.3 1,-0.2 -2,-0.2 0.942 113.8 44.4 -56.6 -51.3 6.5 6.2 15.2 234 242 A D H X S+ 0 0 96 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.864 110.5 56.0 -64.1 -37.0 6.9 4.5 18.5 235 243 A G H X S+ 0 0 22 -4,-2.1 4,-2.1 -5,-0.3 -1,-0.2 0.909 110.2 44.1 -62.5 -43.8 9.7 6.9 19.5 236 244 A W H X S+ 0 0 7 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.887 109.7 56.9 -67.7 -39.9 7.3 9.9 19.0 237 245 A S H X S+ 0 0 49 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.925 109.7 45.5 -56.0 -45.0 4.5 8.1 20.8 238 246 A R H X S+ 0 0 20 -4,-2.3 4,-3.2 2,-0.2 5,-0.3 0.906 110.9 51.8 -67.3 -42.4 6.7 7.7 23.8 239 247 A K H X S+ 0 0 13 -4,-2.1 4,-2.1 2,-0.2 5,-0.2 0.896 110.8 49.5 -60.6 -37.8 7.9 11.3 23.8 240 248 A I H X S+ 0 0 18 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.947 114.7 43.7 -65.5 -47.8 4.3 12.4 23.6 241 249 A K H X S+ 0 0 109 -4,-2.4 4,-1.7 -5,-0.2 -2,-0.2 0.929 116.2 46.8 -60.3 -46.9 3.3 10.2 26.5 242 250 A D H <>S+ 0 0 0 -4,-3.2 5,-1.7 1,-0.2 6,-1.6 0.812 112.1 48.9 -74.4 -28.2 6.3 11.1 28.6 243 251 A S H ><5S+ 0 0 0 -4,-2.1 3,-0.8 -5,-0.3 -1,-0.2 0.869 108.4 55.2 -75.0 -35.9 6.0 14.9 28.0 244 252 A K H 3<5S+ 0 0 166 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.895 114.0 39.7 -61.9 -40.1 2.3 14.8 28.9 245 253 A R T 3<5S- 0 0 99 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.300 114.9-116.5 -97.6 8.5 3.0 13.2 32.2 246 254 A K T < 5S+ 0 0 60 -3,-0.8 -3,-0.2 2,-0.3 -4,-0.1 0.572 81.8 119.3 75.0 13.5 6.2 15.3 32.8 247 255 A M S