==== 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 07-NOV-11 3UJ9 . 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 . 258 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12370.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 189 73.3 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 . 11 4.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 38.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.6 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 0 108 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.000 360.0 360.0 360.0 166.8 35.2 6.8 21.2 2 10 A D H > + 0 0 117 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.906 360.0 57.3 -64.5 -41.6 32.0 8.7 21.6 3 11 A K H > S+ 0 0 68 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.933 107.6 46.0 -52.2 -49.5 32.3 9.9 18.1 4 12 A T H > S+ 0 0 69 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.914 109.9 54.5 -64.7 -44.1 32.4 6.4 16.8 5 13 A F H X S+ 0 0 43 -4,-2.1 4,-0.7 1,-0.2 5,-0.4 0.923 112.6 43.4 -54.9 -47.0 29.4 5.4 18.9 6 14 A L H ><>S+ 0 0 15 -4,-2.4 5,-2.5 1,-0.2 3,-0.7 0.935 115.0 47.1 -66.7 -45.8 27.3 8.2 17.5 7 15 A E H 3<5S+ 0 0 33 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.761 115.8 45.5 -69.2 -22.7 28.3 7.7 13.9 8 16 A N H 3<5S+ 0 0 101 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.493 127.0 15.2-101.7 -3.3 27.8 4.0 14.0 9 17 A N T X<5S+ 0 0 94 -3,-0.7 3,-1.2 -4,-0.7 6,-0.2 0.382 129.0 18.0-131.4 -92.7 24.4 3.8 15.8 10 18 A Q T 3 5S+ 0 0 27 -5,-0.4 -3,-0.1 1,-0.3 -4,-0.1 0.860 132.2 37.5 -61.2 -38.4 22.1 6.7 16.3 11 19 A Y T 3 S- 0 0 45 -3,-1.2 4,-2.4 1,-0.1 5,-0.2 -0.305 72.2 -97.7 -59.3 163.2 24.5 6.5 10.8 13 21 A D H > S+ 0 0 87 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.935 128.0 45.6 -53.4 -45.3 23.8 8.2 7.4 14 22 A E H > S+ 0 0 94 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.899 109.4 54.6 -66.2 -42.1 20.5 6.3 7.2 15 23 A G H > S+ 0 0 9 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.915 109.7 48.3 -56.1 -43.5 19.6 7.2 10.8 16 24 A V H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.910 110.6 50.3 -63.8 -44.4 20.1 10.8 10.0 17 25 A K H X S+ 0 0 109 -4,-1.9 4,-1.9 -5,-0.2 -2,-0.2 0.906 109.5 51.3 -64.6 -37.4 18.0 10.6 6.9 18 26 A V H X S+ 0 0 9 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.951 111.4 47.8 -64.2 -46.2 15.2 8.9 8.8 19 27 A Y H X S+ 0 0 32 -4,-2.2 4,-2.7 1,-0.2 3,-0.4 0.916 109.7 52.9 -58.2 -44.3 15.3 11.7 11.4 20 28 A E H X S+ 0 0 30 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.885 101.8 60.6 -62.8 -33.3 15.3 14.3 8.7 21 29 A F H < S+ 0 0 32 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.896 116.1 31.2 -57.3 -44.4 12.2 12.8 7.1 22 30 A I H < S+ 0 0 7 -4,-1.3 -2,-0.2 -3,-0.4 -1,-0.2 0.865 124.0 42.8 -89.9 -33.4 10.2 13.4 10.3 23 31 A F H < S- 0 0 14 -4,-2.7 10,-0.3 4,-0.3 -3,-0.2 0.839 115.8-105.4 -80.4 -32.2 11.8 16.6 11.7 24 32 A G >< - 0 0 25 -4,-2.1 3,-2.2 -5,-0.3 -1,-0.2 -0.331 51.6 -33.9 120.4 156.8 12.0 18.3 8.3 25 33 A E T 3 S+ 0 0 149 1,-0.3 8,-0.1 -2,-0.1 3,-0.1 -0.145 127.0 4.4 -48.6 127.1 14.5 19.2 5.7 26 34 A N T 3 S+ 0 0 31 1,-0.2 34,-2.2 34,-0.0 2,-0.4 0.533 111.0 107.5 72.8 14.0 17.9 20.1 7.2 27 35 A Y < + 0 0 12 -3,-2.2 -3,-0.3 -7,-0.2 -4,-0.3 -0.967 31.7 161.3-127.7 139.5 16.8 19.2 10.7 28 36 A I + 0 0 32 -2,-0.4 2,-0.3 -5,-0.1 -1,-0.1 0.163 64.4 96.3-123.2 14.4 17.5 16.5 13.2 29 37 A S S > S- 0 0 17 1,-0.1 3,-2.0 -5,-0.1 6,-0.1 -0.715 89.2 -78.8-105.5 153.7 16.3 18.7 16.2 30 38 A S T 3 S+ 0 0 0 -2,-0.3 -1,-0.1 1,-0.2 -2,-0.1 -0.129 112.2 5.6 -52.4 131.7 12.8 18.8 17.7 31 39 A G T >> S- 0 0 11 4,-0.1 4,-1.7 171,-0.1 3,-0.6 0.443 90.8-145.1 76.2 -0.4 10.2 20.7 15.8 32 40 A G H <> - 0 0 0 -3,-2.0 4,-1.6 1,-0.2 -8,-0.1 -0.037 69.0 -7.8 43.7-130.7 12.4 21.4 12.8 33 41 A L H 3> S+ 0 0 73 -10,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.885 134.4 54.4 -65.5 -45.8 11.8 24.7 11.2 34 42 A E H <> S+ 0 0 100 -3,-0.6 4,-1.7 1,-0.2 -1,-0.2 0.902 109.7 46.1 -62.5 -40.4 8.7 25.8 13.0 35 43 A A H X S+ 0 0 0 -4,-1.7 4,-2.9 2,-0.2 -1,-0.2 0.866 110.1 56.4 -66.4 -39.1 10.3 25.3 16.5 36 44 A T H X S+ 0 0 0 -4,-1.6 4,-1.9 -5,-0.2 -2,-0.2 0.943 106.0 50.0 -56.6 -47.3 13.4 27.2 15.3 37 45 A K H < S+ 0 0 82 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.900 114.5 44.4 -57.1 -46.4 11.2 30.2 14.3 38 46 A K H >< S+ 0 0 107 -4,-1.7 3,-1.2 1,-0.2 4,-0.3 0.917 111.7 51.0 -65.6 -44.5 9.6 30.2 17.7 39 47 A I H 3< S+ 0 0 8 -4,-2.9 3,-0.3 1,-0.3 -1,-0.2 0.809 116.4 41.7 -65.7 -30.8 12.8 29.7 19.7 40 48 A L T >< S+ 0 0 0 -4,-1.9 3,-1.6 -5,-0.2 -1,-0.3 0.332 84.1 104.8 -95.1 4.5 14.5 32.6 17.9 41 49 A S T < S+ 0 0 84 -3,-1.2 -1,-0.2 1,-0.3 -2,-0.1 0.758 87.5 35.6 -64.3 -26.5 11.4 34.9 17.9 42 50 A D T 3 S+ 0 0 85 -3,-0.3 2,-0.4 -4,-0.3 -1,-0.3 0.188 94.9 108.4-109.2 13.2 12.8 37.2 20.6 43 51 A I < - 0 0 8 -3,-1.6 2,-0.5 103,-0.0 -3,-0.0 -0.796 52.6-156.3 -96.7 133.7 16.4 37.0 19.7 44 52 A E + 0 0 167 -2,-0.4 2,-0.3 2,-0.0 25,-0.0 -0.932 28.1 140.4-113.2 126.2 18.1 40.0 18.1 45 53 A L - 0 0 28 -2,-0.5 2,-0.2 23,-0.1 26,-0.0 -0.916 23.1-162.9-149.1 168.7 21.2 39.7 15.9 46 54 A N > - 0 0 68 -2,-0.3 3,-1.9 24,-0.1 26,-0.2 -0.803 45.9 -69.8-146.0-168.1 22.5 41.3 12.7 47 55 A E T 3 S+ 0 0 107 1,-0.3 25,-0.1 -2,-0.2 23,-0.1 0.676 128.0 51.6 -65.5 -16.4 25.0 41.0 9.9 48 56 A N T 3 S+ 0 0 114 23,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.465 87.0 110.3 -97.7 -2.8 27.9 41.7 12.3 49 57 A S < - 0 0 7 -3,-1.9 23,-2.6 20,-0.2 2,-0.4 -0.418 57.3-145.0 -74.7 151.2 26.9 39.0 14.8 50 58 A K E -a 72 0A 70 21,-0.2 64,-2.1 -2,-0.1 65,-1.4 -0.971 18.4-171.2-117.4 126.6 28.9 35.9 15.4 51 59 A V E -ab 73 115A 2 21,-2.4 23,-2.3 -2,-0.4 2,-0.4 -0.954 12.9-160.1-122.2 134.3 27.0 32.7 16.3 52 60 A L E -ab 74 116A 0 63,-2.4 65,-2.9 -2,-0.4 2,-0.6 -0.962 6.6-161.6-108.3 131.2 28.1 29.3 17.5 53 61 A D E > -ab 75 117A 5 21,-2.5 23,-2.5 -2,-0.4 2,-0.7 -0.956 8.5-153.1-112.6 112.4 25.8 26.3 17.1 54 62 A I E 3 S+a 76 0A 7 63,-2.6 65,-0.5 -2,-0.6 23,-0.1 -0.759 84.1 11.7 -89.4 112.5 26.8 23.4 19.3 55 63 A G T 3 S- 0 0 22 21,-2.6 -1,-0.3 -2,-0.7 64,-0.3 0.900 77.5-179.3 83.8 52.8 25.5 20.2 17.7 56 64 A S X + 0 0 8 20,-1.5 3,-2.2 -3,-0.6 5,-0.3 0.630 9.5 178.9 -69.6 -11.6 24.7 21.8 14.4 57 65 A G T 3 - 0 0 2 1,-0.3 29,-0.2 19,-0.2 -1,-0.2 -0.191 68.0 -5.3 56.2-132.0 23.4 18.6 12.8 58 66 A L T 3 S- 0 0 1 -32,-0.1 -1,-0.3 27,-0.1 -31,-0.1 0.462 100.0-114.4 -80.4 -1.2 22.1 19.0 9.2 59 67 A G S <> S+ 0 0 0 -3,-2.2 4,-2.4 3,-0.0 5,-0.2 0.370 76.9 128.2 92.7 -2.2 22.6 22.7 9.4 60 68 A G H > S+ 0 0 3 -34,-2.2 4,-2.5 1,-0.2 5,-0.2 0.856 73.9 55.0 -57.5 -37.9 19.0 24.0 9.2 61 69 A G H > S+ 0 0 6 -5,-0.3 4,-2.5 -35,-0.3 -1,-0.2 0.940 111.0 43.3 -60.4 -52.1 19.5 26.1 12.4 62 70 A C H > S+ 0 0 0 -6,-0.2 4,-2.5 2,-0.2 5,-0.2 0.893 112.7 53.6 -61.6 -40.4 22.5 27.9 11.0 63 71 A M H X S+ 0 0 32 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.937 111.7 45.9 -59.8 -43.8 20.8 28.4 7.6 64 72 A Y H X S+ 0 0 31 -4,-2.5 4,-2.8 2,-0.2 5,-0.2 0.919 112.5 48.9 -65.5 -46.6 17.8 29.9 9.3 65 73 A I H X>S+ 0 0 0 -4,-2.5 4,-2.1 1,-0.2 6,-0.7 0.920 113.7 46.5 -60.4 -42.7 19.9 32.2 11.6 66 74 A N H X5S+ 0 0 24 -4,-2.5 4,-1.6 4,-0.2 -1,-0.2 0.893 114.8 47.8 -69.3 -35.4 22.0 33.4 8.6 67 75 A E H <5S+ 0 0 155 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.926 116.6 41.8 -68.9 -44.1 18.9 33.9 6.5 68 76 A K H <5S+ 0 0 83 -4,-2.8 -2,-0.2 -5,-0.2 -1,-0.2 0.891 135.3 12.9 -71.7 -41.3 17.0 35.8 9.2 69 77 A Y H <5S- 0 0 24 -4,-2.1 -3,-0.2 -5,-0.2 -20,-0.2 0.593 88.2-124.3-115.7 -19.4 19.7 38.0 10.5 70 78 A G << + 0 0 22 -4,-1.6 -4,-0.2 -5,-0.5 -3,-0.1 0.627 58.5 157.7 77.6 10.0 22.7 37.8 8.1 71 79 A A - 0 0 0 -6,-0.7 2,-0.4 1,-0.1 -1,-0.2 -0.283 51.6-105.4 -68.0 153.9 24.8 36.7 11.0 72 80 A H E -a 50 0A 80 -23,-2.6 -21,-2.4 -26,-0.2 2,-0.4 -0.677 43.1-164.1 -72.5 126.9 28.1 34.7 10.8 73 81 A T E -ac 51 96A 4 22,-3.0 24,-2.0 -2,-0.4 2,-0.5 -0.973 15.2-174.5-121.2 133.9 27.2 31.2 11.9 74 82 A H E -ac 52 97A 33 -23,-2.3 -21,-2.5 -2,-0.4 2,-0.4 -0.975 9.6-165.7-126.5 115.2 29.7 28.4 12.9 75 83 A G E -ac 53 98A 0 22,-3.0 24,-2.6 -2,-0.5 2,-0.4 -0.864 2.1-166.4-102.7 137.4 28.3 25.0 13.6 76 84 A I E +ac 54 99A 3 -23,-2.5 -21,-2.6 -2,-0.4 -20,-1.5 -0.970 13.0 166.4-119.6 134.5 30.3 22.3 15.3 77 85 A D E - c 0 100A 17 22,-1.9 24,-1.5 -2,-0.4 6,-0.1 -0.991 33.5-141.4-144.5 140.0 29.2 18.6 15.4 78 86 A I S S+ 0 0 40 -2,-0.3 2,-0.7 22,-0.2 24,-0.1 0.769 80.4 88.1 -74.5 -24.1 31.2 15.6 16.4 79 87 A C > - 0 0 1 1,-0.2 4,-1.8 22,-0.1 3,-0.2 -0.675 60.6-162.7 -82.3 112.8 29.8 13.4 13.7 80 88 A S H > S+ 0 0 39 -2,-0.7 4,-2.1 1,-0.2 -1,-0.2 0.839 88.9 54.5 -60.5 -38.7 31.9 13.7 10.5 81 89 A N H > S+ 0 0 23 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.898 107.6 48.8 -66.5 -39.4 29.2 12.2 8.3 82 90 A I H > S+ 0 0 2 2,-0.2 4,-2.4 -3,-0.2 -2,-0.2 0.900 110.4 51.3 -67.8 -40.6 26.6 14.6 9.5 83 91 A V H X S+ 0 0 5 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.902 107.6 53.3 -63.6 -37.1 28.9 17.6 8.9 84 92 A N H X S+ 0 0 99 -4,-2.1 4,-1.0 1,-0.2 -2,-0.2 0.913 110.1 48.3 -60.7 -44.0 29.5 16.2 5.4 85 93 A M H >< S+ 0 0 16 -4,-2.0 3,-0.7 1,-0.2 4,-0.3 0.926 110.7 49.8 -60.2 -45.4 25.8 16.2 4.8 86 94 A A H >< S+ 0 0 0 -4,-2.4 3,-1.6 1,-0.2 4,-0.2 0.896 106.5 55.4 -61.4 -43.3 25.3 19.7 6.1 87 95 A N H >< S+ 0 0 76 -4,-2.2 3,-0.6 1,-0.3 -1,-0.2 0.716 101.4 59.1 -64.3 -21.6 28.1 21.0 3.8 88 96 A E T << S+ 0 0 154 -4,-1.0 -1,-0.3 -3,-0.7 -2,-0.2 0.462 100.6 58.9 -79.3 -3.3 26.3 19.5 0.8 89 97 A R T < S+ 0 0 74 -3,-1.6 2,-0.3 -4,-0.3 -1,-0.2 0.463 104.5 48.8-106.6 -4.4 23.3 21.7 1.7 90 98 A V < + 0 0 33 -3,-0.6 2,-0.3 -4,-0.2 -1,-0.1 -0.999 59.1 167.2-138.5 137.5 25.0 25.1 1.5 91 99 A S + 0 0 112 -2,-0.3 3,-0.1 -3,-0.1 -3,-0.0 -0.991 61.1 18.8-146.1 153.2 27.2 26.6 -1.1 92 100 A G S S+ 0 0 92 -2,-0.3 2,-0.6 1,-0.1 -1,-0.0 0.608 86.3 120.8 69.0 15.9 28.6 30.0 -1.9 93 101 A N > - 0 0 53 3,-0.1 3,-1.4 1,-0.1 -1,-0.1 -0.891 38.1-177.0-118.7 101.6 27.9 31.3 1.6 94 102 A N T 3 S+ 0 0 148 -2,-0.6 -1,-0.1 1,-0.3 -2,-0.0 0.469 80.8 64.0 -78.8 3.6 31.0 32.6 3.4 95 103 A K T 3 S+ 0 0 47 -23,-0.1 -22,-3.0 1,-0.1 2,-0.4 0.320 91.5 70.3-108.3 5.0 29.1 33.3 6.5 96 104 A I E < +c 73 0A 19 -3,-1.4 2,-0.4 -24,-0.2 -22,-0.2 -0.990 58.4 173.2-122.6 122.4 28.1 29.6 7.2 97 105 A I E -c 74 0A 89 -24,-2.0 -22,-3.0 -2,-0.4 2,-0.4 -0.999 13.3-166.3-127.1 133.3 30.7 27.2 8.4 98 106 A F E -c 75 0A 12 -2,-0.4 2,-0.4 -24,-0.2 -22,-0.2 -0.981 13.0-175.7-114.8 132.9 30.2 23.6 9.5 99 107 A E E -c 76 0A 44 -24,-2.6 -22,-1.9 -2,-0.4 2,-0.7 -0.993 23.7-137.2-133.8 130.8 33.1 21.9 11.3 100 108 A A E +c 77 0A 41 -2,-0.4 2,-0.3 -24,-0.2 -22,-0.2 -0.788 55.3 118.1 -83.4 117.5 33.5 18.3 12.5 101 109 A N - 0 0 55 -24,-1.5 2,-0.6 -2,-0.7 -22,-0.1 -0.973 69.1 -94.0-169.6 164.3 35.1 18.5 15.9 102 110 A D >> - 0 0 55 -2,-0.3 4,-1.9 1,-0.1 3,-1.8 -0.857 27.7-152.1 -89.5 113.6 34.6 17.7 19.6 103 111 A I T 34 S+ 0 0 15 -2,-0.6 -1,-0.1 1,-0.3 -49,-0.0 0.749 92.9 66.3 -60.3 -24.6 33.3 20.9 21.3 104 112 A L T 34 S+ 0 0 29 1,-0.2 -1,-0.3 3,-0.0 32,-0.0 0.673 114.8 27.3 -73.4 -14.8 35.0 19.8 24.5 105 113 A T T <4 S+ 0 0 94 -3,-1.8 -2,-0.2 2,-0.0 -1,-0.2 0.550 93.2 114.0-119.3 -16.9 38.5 20.2 23.0 106 114 A K < - 0 0 42 -4,-1.9 2,-0.5 1,-0.1 -5,-0.0 -0.253 60.2-136.0 -55.4 135.5 37.8 22.9 20.3 107 115 A E + 0 0 179 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.869 29.7 165.4 -96.7 129.3 39.5 26.2 21.0 108 116 A F - 0 0 22 -2,-0.5 3,-0.1 28,-0.1 4,-0.0 -0.965 40.2 -99.8-130.9 151.9 37.7 29.5 20.5 109 117 A P > - 0 0 76 0, 0.0 3,-0.6 0, 0.0 4,-0.2 -0.307 41.4-101.1 -65.7 151.1 38.8 32.9 21.8 110 118 A E T 3 S+ 0 0 118 1,-0.2 30,-0.3 2,-0.1 29,-0.1 -0.415 106.2 19.8 -62.8 147.7 37.3 34.4 25.0 111 119 A N T 3 S+ 0 0 65 28,-2.7 31,-0.2 30,-0.5 -1,-0.2 0.895 90.5 127.8 60.8 42.4 34.6 37.0 24.4 112 120 A N < + 0 0 30 28,-1.9 2,-0.4 -3,-0.6 29,-0.2 0.814 45.2 60.7 -99.0 -41.4 33.9 35.8 20.9 113 121 A F E - d 0 141A 6 27,-2.3 29,-2.8 -4,-0.2 -62,-0.2 -0.767 45.6-162.1-108.0 139.3 30.2 35.0 20.2 114 122 A D E S+ 0 0 36 -64,-2.1 32,-2.1 -2,-0.4 2,-0.3 0.780 90.7 19.7 -76.1 -33.4 27.1 37.1 20.3 115 123 A L E -bd 51 146A 1 -65,-1.4 -63,-2.4 30,-0.2 2,-0.5 -0.987 58.5-165.5-140.5 131.5 25.0 33.9 20.6 116 124 A I E -bd 52 147A 0 30,-2.2 32,-2.6 -2,-0.3 2,-0.4 -0.989 25.4-176.8-111.3 120.5 25.8 30.4 21.6 117 125 A Y E +bd 53 148A 1 -65,-2.9 -63,-2.6 -2,-0.5 2,-0.3 -0.918 12.3 173.6-121.9 142.1 22.9 28.2 20.4 118 126 A S E - 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0 0 16 -5,-1.4 2,-0.5 -6,-0.2 -49,-0.2 -0.459 41.3-145.1 -77.4 156.3 22.0 10.0 27.2 174 182 A T - 0 0 45 -51,-2.4 2,-0.5 -49,-0.2 -49,-0.1 -0.935 25.3-174.9-118.0 102.5 22.5 11.8 30.5 175 183 A L + 0 0 12 -2,-0.5 2,-0.2 -22,-0.1 -22,-0.2 -0.890 4.7 176.2-104.5 122.3 19.2 13.3 31.2 176 184 A I - 0 0 15 -2,-0.5 -22,-1.6 -24,-0.4 2,-0.1 -0.633 36.6 -83.5-113.8 174.1 18.8 15.6 34.2 177 185 A T > - 0 0 3 -24,-0.2 4,-2.0 -2,-0.2 5,-0.2 -0.377 34.1-115.9 -75.9 158.2 16.0 17.7 35.5 178 186 A V H > S+ 0 0 4 -24,-0.3 4,-2.1 1,-0.2 5,-0.1 0.876 118.4 52.4 -56.3 -37.9 15.2 21.1 34.1 179 187 A E H > S+ 0 0 94 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.916 107.6 48.8 -70.3 -40.5 16.0 22.5 37.6 180 188 A E H > S+ 0 0 97 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.886 110.7 52.8 -65.3 -38.8 19.4 20.8 37.8 181 189 A Y H X S+ 0 0 1 -4,-2.0 4,-1.7 1,-0.2 3,-0.4 0.953 108.2 49.0 -65.3 -47.1 20.2 22.1 34.3 182 190 A A H X S+ 0 0 12 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.884 107.1 57.0 -59.5 -39.4 19.4 25.7 35.3 183 191 A D H X S+ 0 0 107 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.851 102.4 55.0 -60.8 -34.0 21.5 25.3 38.4 184 192 A I H X S+ 0 0 19 -4,-1.5 4,-1.5 -3,-0.4 -1,-0.2 0.943 108.3 48.2 -64.7 -45.6 24.5 24.4 36.3 185 193 A L H <>S+ 0 0 0 -4,-1.7 5,-1.8 2,-0.2 3,-0.3 0.922 112.2 49.1 -60.5 -43.7 24.1 27.6 34.3 186 194 A T H ><5S+ 0 0 80 -4,-2.3 3,-1.8 1,-0.2 -2,-0.2 0.927 109.0 52.8 -60.1 -39.5 23.8 29.6 37.6 187 195 A A H 3<5S+ 0 0 73 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.759 104.0 56.9 -69.8 -27.3 27.0 27.9 39.0 188 196 A C T 3<5S- 0 0 10 -4,-1.5 -1,-0.3 -3,-0.3 -2,-0.2 0.393 121.9-109.7 -81.2 1.2 28.9 28.9 35.8 189 197 A N T < 5 + 0 0 98 -3,-1.8 -3,-0.2 1,-0.2 -2,-0.1 0.597 61.7 157.3 77.8 17.6 27.9 32.5 36.6 190 198 A F < - 0 0 8 -5,-1.8 3,-0.3 1,-0.1 2,-0.2 -0.423 31.8-138.7 -65.0 147.5 25.5 33.1 33.8 191 199 A K E S+F 256 0A 107 65,-3.0 65,-2.6 1,-0.2 3,-0.2 -0.692 73.1 21.1-104.6 162.2 23.1 35.9 34.6 192 200 A N E S- 0 0 111 -2,-0.2 2,-0.4 1,-0.2 -1,-0.2 0.890 78.0-168.6 50.4 45.0 19.3 36.2 34.0 193 201 A V E - 0 0 40 -3,-0.3 2,-0.5 62,-0.1 62,-0.2 -0.552 6.1-174.5 -73.0 117.2 19.0 32.5 33.8 194 202 A V E -F 254 0A 66 60,-2.8 60,-2.2 -2,-0.4 2,-0.4 -0.975 2.6-177.3-111.2 124.3 15.5 31.7 32.4 195 203 A S E -F 253 0A 52 -2,-0.5 2,-0.4 58,-0.2 58,-0.2 -0.984 2.8-171.4-121.2 140.5 14.5 28.1 32.3 196 204 A K E -F 252 0A 99 56,-2.4 56,-2.1 -2,-0.4 2,-1.0 -0.999 23.8-138.4-127.8 131.3 11.1 26.9 30.9 197 205 A D E +F 251 0A 55 -2,-0.4 3,-0.3 54,-0.2 54,-0.2 -0.814 28.3 176.9 -82.9 101.5 9.7 23.3 31.1 198 206 A L > + 0 0 42 52,-2.5 4,-2.9 -2,-1.0 5,-0.2 -0.026 34.9 125.8 -98.4 31.5 8.4 23.2 27.5 199 207 A S H > S+ 0 0 0 1,-0.2 4,-2.2 51,-0.2 -1,-0.2 0.844 72.0 52.0 -60.3 -37.9 7.2 19.6 27.7 200 208 A D H > S+ 0 0 106 -3,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.924 112.3 44.4 -64.0 -45.5 3.7 20.6 26.6 201 209 A Y H > S+ 0 0 40 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.904 111.9 53.4 -65.6 -42.0 4.9 22.4 23.6 202 210 A W H X S+ 0 0 0 -4,-2.9 4,-2.7 2,-0.2 -2,-0.2 0.925 106.3 53.6 -56.8 -42.8 7.3 19.6 22.8 203 211 A N H X S+ 0 0 31 -4,-2.2 4,-2.1 -5,-0.2 -2,-0.2 0.937 108.4 50.1 -58.5 -41.8 4.3 17.2 23.0 204 212 A Q H X S+ 0 0 123 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.916 110.6 48.8 -61.4 -48.7 2.5 19.4 20.4 205 213 A L H X S+ 0 0 14 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.910 110.6 51.2 -58.3 -41.6 5.6 19.3 18.2 206 214 A L H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.860 107.9 52.7 -64.0 -39.3 5.8 15.5 18.5 207 215 A E H X S+ 0 0 89 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.894 108.2 50.1 -66.1 -40.7 2.1 15.2 17.6 208 216 A V H X S+ 0 0 101 -4,-1.9 4,-2.0 2,-0.2 -2,-0.2 0.929 114.1 45.5 -62.3 -44.9 2.6 17.2 14.4 209 217 A E H X S+ 0 0 12 -4,-2.1 4,-2.4 2,-0.2 -2,-0.2 0.910 111.7 51.5 -63.4 -43.9 5.5 15.0 13.5 210 218 A H H X S+ 0 0 16 -4,-2.4 4,-2.2 2,-0.2 -2,-0.2 0.906 110.5 48.8 -63.5 -43.6 3.7 11.8 14.3 211 219 A K H X S+ 0 0 120 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.910 110.2 51.8 -62.7 -42.4 0.8 12.8 12.2 212 220 A Y H X S+ 0 0 105 -4,-2.0 4,-1.5 -5,-0.2 -2,-0.2 0.929 109.0 50.6 -58.1 -47.1 3.1 13.7 9.3 213 221 A L H < S+ 0 0 0 -4,-2.4 3,-0.3 1,-0.2 -2,-0.2 0.937 112.3 46.6 -57.9 -49.0 4.8 10.3 9.6 214 222 A H H >< S+ 0 0 87 -4,-2.2 3,-1.1 1,-0.2 -1,-0.2 0.898 113.1 48.2 -60.4 -43.5 1.4 8.5 9.5 215 223 A E H 3< S+ 0 0 121 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.690 117.5 42.5 -71.9 -20.4 0.1 10.6 6.5 216 224 A N T 3X S+ 0 0 49 -4,-1.5 4,-2.1 -3,-0.3 -1,-0.2 0.038 74.8 122.0-115.2 26.1 3.3 10.0 4.6 217 225 A K H <> S+ 0 0 82 -3,-1.1 4,-2.6 1,-0.2 5,-0.2 0.879 70.6 56.1 -55.1 -45.7 3.8 6.4 5.4 218 226 A E H > S+ 0 0 149 1,-0.2 4,-1.5 2,-0.2 -1,-0.2 0.928 109.9 44.7 -56.4 -49.0 3.8 5.3 1.7 219 227 A E H > S+ 0 0 92 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.909 111.8 53.7 -62.5 -40.8 6.6 7.6 0.8 220 228 A F H X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.2 3,-0.3 0.940 107.0 51.5 -58.0 -48.5 8.6 6.6 4.0 221 229 A L H < S+ 0 0 63 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.856 107.5 52.9 -61.1 -32.2 8.3 2.9 3.0 222 230 A K H < S+ 0 0 148 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.866 117.4 37.7 -70.0 -32.7 9.7 3.7 -0.5 223 231 A L H < S+ 0 0 95 -4,-1.6 2,-0.3 -3,-0.3 -2,-0.2 0.800 134.2 2.9 -85.2 -32.3 12.7 5.5 1.0 224 232 A F S < S- 0 0 23 -4,-2.5 -1,-0.1 -5,-0.2 2,-0.0 -0.872 89.8 -81.6-145.3 175.6 13.3 3.2 4.0 225 233 A S > - 0 0 53 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.226 28.4-110.4 -91.4 169.4 11.8 0.0 5.3 226 234 A E H > S+ 0 0 117 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.888 117.6 58.1 -61.2 -39.4 8.8 -1.1 7.3 227 235 A K H > S+ 0 0 149 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 107.9 46.2 -56.7 -45.4 11.1 -2.1 10.1 228 236 A K H > S+ 0 0 54 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.849 110.3 54.1 -67.9 -35.1 12.5 1.5 10.3 229 237 A F H X S+ 0 0 8 -4,-1.8 4,-3.2 2,-0.2 5,-0.2 0.932 108.5 48.2 -59.7 -51.9 9.0 2.9 10.2 230 238 A I H X S+ 0 0 80 -4,-2.4 4,-2.7 2,-0.2 5,-0.3 0.936 112.0 49.5 -57.4 -45.1 7.8 0.8 13.1 231 239 A S H X S+ 0 0 70 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.913 115.1 43.5 -60.0 -45.5 10.8 1.8 15.2 232 240 A L H X S+ 0 0 13 -4,-2.0 4,-2.3 2,-0.2 5,-0.2 0.937 114.4 49.7 -66.7 -48.1 10.3 5.5 14.4 233 241 A D H X S+ 0 0 32 -4,-3.2 4,-2.3 1,-0.2 -2,-0.2 0.928 114.3 44.6 -56.3 -49.1 6.5 5.3 15.0 234 242 A D H X S+ 0 0 92 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.868 110.5 55.4 -66.8 -35.0 6.9 3.6 18.3 235 243 A G H X S+ 0 0 23 -4,-2.0 4,-1.9 -5,-0.3 -1,-0.2 0.912 110.9 43.9 -64.3 -43.4 9.7 6.0 19.4 236 244 A W H X S+ 0 0 5 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.901 109.9 57.0 -68.5 -40.1 7.5 9.0 18.8 237 245 A S H X S+ 0 0 50 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.920 108.7 46.3 -55.5 -43.5 4.6 7.3 20.5 238 246 A R H X S+ 0 0 17 -4,-2.1 4,-2.9 1,-0.2 5,-0.2 0.919 111.1 51.7 -69.6 -41.7 6.7 6.8 23.7 239 247 A K H X S+ 0 0 9 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.866 110.3 49.3 -61.2 -37.8 7.9 10.4 23.6 240 248 A I H X S+ 0 0 19 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.939 114.6 44.5 -65.2 -47.2 4.4 11.6 23.3 241 249 A K H X S+ 0 0 106 -4,-2.3 4,-1.4 -5,-0.2 -2,-0.2 0.929 116.6 45.7 -61.2 -46.8 3.2 9.5 26.2 242 250 A D H <>S+ 0 0 0 -4,-2.9 5,-2.0 1,-0.2 6,-1.5 0.776 112.1 49.5 -76.9 -27.6 6.2 10.3 28.4 243 251 A S H ><5S+ 0 0 0 -4,-1.9 3,-1.1 -5,-0.2 -1,-0.2 0.859 105.6 58.4 -74.6 -35.8 6.1 14.1 27.7 244 252 A K H 3<5S+ 0 0 166 -4,-1.8 -2,-0.2 1,-0.3 -1,-0.2 0.888 114.6 36.8 -58.6 -39.5 2.4 14.1 28.5 245 253 A R T 3<5S- 0 0 105 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.305 113.2-118.1 -98.2 10.3 3.2 12.8 32.0 246 254 A K T < 5S+ 0 0 76 -3,-1.1 -3,-0.2 2,-0.3 3,-0.1 0.721 79.9 122.2 60.2 26.3 6.4 14.7 32.4 247 255 A M S