==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 16-JUN-04 1TPY . COMPND 2 MOLECULE: METHOXY MYCOLIC ACID SYNTHASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR C.V.SMITH,J.C.SACCHETTINI . 286 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12472.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 211 73.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 24 8.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 18 6.3 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 . 17 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 26 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 38.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.1 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 1 1 0 1 2 1 2 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 0 3 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 . 0 0 0 0 0 1 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 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 3 A N 0 0 200 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 176.6 28.9 42.5 37.4 2 4 A D + 0 0 126 1,-0.0 0, 0.0 2,-0.0 0, 0.0 0.048 360.0 85.6 53.9-169.1 28.8 41.7 41.1 3 5 A L - 0 0 22 1,-0.2 3,-0.1 120,-0.0 -1,-0.0 0.944 59.8-179.1 40.3 66.4 30.3 38.5 42.5 4 6 A T - 0 0 96 1,-0.1 -1,-0.2 119,-0.0 -2,-0.0 -0.842 35.7 -94.1 -94.9 131.6 33.8 40.0 42.8 5 7 A P - 0 0 9 0, 0.0 2,-1.7 0, 0.0 3,-0.2 0.048 27.0-116.8 -42.7 146.7 36.3 37.4 44.1 6 8 A H > + 0 0 70 1,-0.2 4,-1.8 133,-0.1 5,-0.3 -0.508 50.3 160.9 -87.1 67.3 37.2 37.3 47.8 7 9 A F H > + 0 0 55 -2,-1.7 4,-3.1 1,-0.2 5,-0.3 0.920 65.7 52.5 -55.2 -51.5 40.8 38.3 47.2 8 10 A E H > S+ 0 0 159 -3,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.932 110.4 45.4 -54.0 -54.6 41.6 39.4 50.7 9 11 A D H 4 S+ 0 0 56 1,-0.2 4,-0.4 2,-0.2 -1,-0.2 0.913 119.4 40.7 -56.8 -47.8 40.4 36.2 52.5 10 12 A V H >X S+ 0 0 3 -4,-1.8 4,-1.9 1,-0.2 3,-1.1 0.891 115.9 50.3 -69.8 -40.9 42.1 33.8 50.1 11 13 A Q H 3X S+ 0 0 34 -4,-3.1 4,-2.2 -5,-0.3 -2,-0.2 0.823 94.5 72.2 -67.3 -32.2 45.3 35.9 49.9 12 14 A A H 3< S+ 0 0 65 -4,-2.3 -1,-0.2 -5,-0.3 -2,-0.2 0.742 112.7 29.7 -55.4 -22.4 45.6 36.2 53.7 13 15 A H H X4 S+ 0 0 1 -3,-1.1 3,-1.4 -4,-0.4 4,-0.3 0.859 124.4 38.9-101.3 -61.5 46.6 32.5 53.5 14 16 A Y H 3< S+ 0 0 8 -4,-1.9 3,-0.2 1,-0.3 -3,-0.2 0.624 113.2 54.4 -70.6 -14.6 48.4 31.8 50.1 15 17 A D T 3< S+ 0 0 32 -4,-2.2 -1,-0.3 -5,-0.2 3,-0.2 0.309 75.4 104.6-100.9 10.5 50.3 35.1 49.9 16 18 A L S < S- 0 0 50 -3,-1.4 2,-0.2 1,-0.2 -1,-0.2 0.941 101.3 -52.1 -51.8 -53.6 51.9 34.6 53.3 17 19 A S > - 0 0 21 -4,-0.3 4,-2.1 -3,-0.2 -1,-0.2 -0.570 33.0-142.7 170.0 123.5 55.2 33.6 51.8 18 20 A D H > S+ 0 0 24 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.863 107.4 57.2 -62.7 -35.9 56.3 31.0 49.1 19 21 A D H > S+ 0 0 90 2,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.886 106.4 49.7 -62.0 -38.7 59.4 30.4 51.1 20 22 A F H >4 S+ 0 0 0 1,-0.2 3,-1.2 2,-0.2 4,-0.4 0.942 111.9 46.2 -66.4 -48.1 57.3 29.5 54.1 21 23 A F H >X S+ 0 0 0 -4,-2.1 4,-2.5 1,-0.3 3,-1.4 0.848 103.7 63.6 -63.9 -33.2 55.1 27.1 52.2 22 24 A R H 3< S+ 0 0 107 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.724 89.7 71.5 -63.7 -19.4 58.2 25.5 50.6 23 25 A L T << S+ 0 0 20 -3,-1.2 -1,-0.3 -4,-0.6 -2,-0.2 0.792 118.2 10.7 -67.1 -29.6 59.2 24.4 54.1 24 26 A F T <4 S+ 0 0 2 -3,-1.4 216,-0.2 -4,-0.4 -2,-0.2 0.629 104.5 89.5-126.6 -18.3 56.5 21.8 54.3 25 27 A L S < S- 0 0 11 -4,-2.5 6,-0.1 1,-0.1 19,-0.1 -0.362 85.0 -98.1 -76.0 162.7 54.9 21.2 50.9 26 28 A D > - 0 0 5 4,-0.5 3,-2.5 17,-0.1 -1,-0.1 -0.279 49.6 -88.2 -71.3 169.4 56.3 18.6 48.6 27 29 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 128.5 57.4 -50.4 -32.9 58.7 20.0 45.9 28 30 A T T 3 S- 0 0 17 2,-0.1 47,-0.4 1,-0.1 3,-0.1 0.508 105.6-129.5 -77.8 -4.2 55.8 20.6 43.4 29 31 A Q < + 0 0 12 -3,-2.5 44,-0.5 1,-0.2 2,-0.3 0.823 44.9 168.7 59.5 31.7 54.2 22.8 46.0 30 32 A T - 0 0 2 257,-0.1 -4,-0.5 42,-0.1 2,-0.3 -0.592 18.6-164.6 -73.6 138.0 50.9 20.9 45.6 31 33 A Y + 0 0 10 -2,-0.3 2,-0.3 103,-0.1 -1,-0.1 -0.598 52.1 70.9-129.9 71.1 48.6 22.0 48.4 32 34 A S S S- 0 0 0 -2,-0.3 18,-0.1 134,-0.0 -2,-0.0 -0.959 93.5 -48.7-170.6 166.3 45.8 19.5 48.6 33 35 A C - 0 0 0 -2,-0.3 197,-0.1 1,-0.1 -2,-0.1 -0.204 55.1-143.4 -53.2 126.1 45.2 15.9 49.6 34 36 A A - 0 0 0 195,-0.4 2,-0.4 196,-0.1 13,-0.2 -0.249 6.7-130.1 -82.2 173.7 47.7 13.4 48.1 35 37 A H - 0 0 23 11,-1.9 2,-1.4 8,-0.2 3,-0.2 -0.812 12.6-159.1-132.8 94.5 46.9 9.9 46.9 36 38 A F + 0 0 15 -2,-0.4 10,-0.1 1,-0.2 3,-0.1 -0.569 21.0 165.8 -77.0 91.0 49.2 7.2 48.2 37 39 A E S S+ 0 0 113 -2,-1.4 2,-0.5 1,-0.2 -1,-0.2 0.766 71.6 44.2 -76.0 -29.3 48.8 4.4 45.7 38 40 A R S > S- 0 0 110 -3,-0.2 3,-2.9 1,-0.1 -1,-0.2 -0.985 87.3-129.8-118.1 127.9 51.9 2.5 47.0 39 41 A E T 3 S+ 0 0 157 -2,-0.5 -1,-0.1 1,-0.3 -3,-0.0 0.821 108.8 42.7 -41.8 -44.8 52.3 2.3 50.8 40 42 A D T 3 S+ 0 0 121 -3,-0.1 -1,-0.3 2,-0.0 2,-0.1 0.174 83.8 134.9 -92.8 18.1 55.9 3.5 50.6 41 43 A M < - 0 0 16 -3,-2.9 2,-0.1 1,-0.1 -5,-0.1 -0.381 55.6-122.7 -65.9 142.1 55.2 6.3 48.1 42 44 A T > - 0 0 74 1,-0.1 4,-2.3 -2,-0.1 5,-0.2 -0.391 27.2-103.3 -80.6 167.7 56.8 9.7 49.0 43 45 A L H > S+ 0 0 24 1,-0.2 4,-2.1 2,-0.2 -8,-0.2 0.903 122.4 50.0 -58.4 -42.1 54.6 12.8 49.4 44 46 A E H > S+ 0 0 79 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 110.8 48.4 -64.9 -41.2 55.7 14.1 46.0 45 47 A E H > S+ 0 0 84 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.876 112.9 49.2 -66.2 -34.9 54.9 10.8 44.2 46 48 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -11,-1.9 0.822 109.6 51.3 -73.1 -31.9 51.5 10.7 46.0 47 49 A Q H X S+ 0 0 0 -4,-2.1 4,-2.3 -13,-0.2 -2,-0.2 0.917 110.6 47.9 -70.4 -42.2 50.8 14.3 44.9 48 50 A I H X S+ 0 0 43 -4,-2.3 4,-2.8 1,-0.2 5,-0.2 0.887 110.6 53.8 -63.3 -37.8 51.6 13.5 41.3 49 51 A A H X S+ 0 0 7 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.932 108.0 48.4 -62.3 -45.8 49.4 10.4 41.7 50 52 A K H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -1,-0.2 0.903 111.1 52.2 -61.0 -39.9 46.5 12.6 42.9 51 53 A I H X S+ 0 0 1 -4,-2.3 4,-3.0 1,-0.2 5,-0.2 0.973 112.1 43.5 -59.0 -57.5 47.1 14.9 40.0 52 54 A D H X S+ 0 0 39 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.841 110.3 58.0 -57.2 -35.8 47.0 12.1 37.4 53 55 A L H < S+ 0 0 34 -4,-2.4 4,-0.5 -5,-0.2 -1,-0.2 0.944 112.7 38.8 -61.0 -47.8 44.0 10.6 39.2 54 56 A A H >< S+ 0 0 0 -4,-2.3 3,-1.0 1,-0.2 4,-0.3 0.945 118.9 47.0 -67.4 -50.0 42.0 13.9 38.7 55 57 A L H ><>S+ 0 0 0 -4,-3.0 3,-1.8 1,-0.2 5,-0.5 0.884 104.7 60.4 -60.8 -41.9 43.3 14.6 35.2 56 58 A G T 3<5S+ 0 0 46 -4,-2.9 -1,-0.2 1,-0.3 3,-0.2 0.652 98.4 59.6 -63.5 -15.0 42.7 11.0 33.9 57 59 A K T < 5S+ 0 0 43 -3,-1.0 -1,-0.3 -4,-0.5 -2,-0.2 0.552 92.7 68.6 -89.3 -9.2 39.0 11.3 34.6 58 60 A L T < 5S- 0 0 2 -3,-1.8 -1,-0.2 -4,-0.3 -2,-0.2 0.723 98.2-126.5 -83.6 -23.5 38.5 14.3 32.3 59 61 A G T 5 - 0 0 44 -4,-0.5 2,-0.2 -3,-0.2 -3,-0.1 0.904 38.2-169.9 76.1 41.5 39.1 12.5 29.0 60 62 A L < - 0 0 17 -5,-0.5 -1,-0.2 4,-0.0 26,-0.0 -0.425 6.6-171.3 -69.4 136.5 41.8 15.0 28.0 61 63 A Q > - 0 0 128 -2,-0.2 3,-2.3 1,-0.0 23,-0.1 -0.959 37.1 -79.7-129.4 148.3 43.1 14.9 24.4 62 64 A P T 3 S+ 0 0 91 0, 0.0 24,-0.2 0, 0.0 23,-0.1 -0.091 115.4 22.0 -45.1 135.2 46.0 16.7 22.7 63 65 A G T 3 S+ 0 0 35 22,-2.2 23,-0.2 1,-0.3 22,-0.1 0.203 90.2 128.6 91.5 -18.2 45.1 20.2 21.8 64 66 A M < - 0 0 30 -3,-2.3 23,-3.3 21,-0.1 2,-0.6 -0.221 60.4-121.6 -66.4 164.5 42.3 20.7 24.2 65 67 A T E -a 87 0A 37 21,-0.2 64,-2.0 -3,-0.1 65,-1.5 -0.955 25.2-160.4-110.6 118.4 42.3 23.7 26.6 66 68 A L E -ab 88 130A 0 21,-3.1 23,-2.4 -2,-0.6 2,-0.5 -0.875 2.5-154.3-102.8 127.7 42.2 22.7 30.3 67 69 A L E -ab 89 131A 0 63,-2.7 65,-2.8 -2,-0.5 2,-0.7 -0.867 2.8-163.1-101.5 127.7 41.1 25.3 32.8 68 70 A D E > -ab 90 132A 0 21,-2.8 23,-2.5 -2,-0.5 2,-0.9 -0.909 8.0-157.0-111.4 102.5 42.4 24.9 36.4 69 71 A I E 3 S+a 91 0A 7 63,-1.7 65,-0.2 -2,-0.7 67,-0.2 -0.713 85.0 10.9 -82.9 108.0 40.2 26.9 38.7 70 72 A G T 3 S- 0 0 1 21,-2.2 64,-0.3 -2,-0.9 -1,-0.3 0.885 79.6-179.8 88.0 50.5 42.4 27.6 41.8 71 73 A C X - 0 0 1 20,-1.8 3,-2.0 -3,-0.8 5,-0.4 0.509 11.4-166.1 -61.9 -11.0 45.6 26.4 40.2 72 74 A G T 3 - 0 0 0 19,-0.3 29,-0.2 1,-0.3 -1,-0.2 -0.347 69.6 -12.5 59.2-131.0 47.8 27.1 43.2 73 75 A W T 3 S- 0 0 3 -44,-0.5 -1,-0.3 -45,-0.1 -43,-0.1 0.150 99.1-108.9 -91.1 18.5 51.4 26.9 42.3 74 76 A G S <> S+ 0 0 0 -3,-2.0 4,-2.6 1,-0.1 5,-0.3 0.401 78.1 127.5 76.4 1.1 50.7 25.3 38.9 75 77 A A H > S+ 0 0 13 -47,-0.4 4,-2.5 1,-0.2 5,-0.2 0.901 76.4 53.4 -57.8 -41.4 52.0 21.7 39.2 76 78 A T H > S+ 0 0 1 -5,-0.4 4,-2.1 2,-0.2 -1,-0.2 0.945 112.1 43.3 -59.5 -49.1 48.6 20.4 38.0 77 79 A M H > S+ 0 0 0 -6,-0.2 4,-2.0 2,-0.2 -2,-0.2 0.941 113.7 50.4 -62.9 -47.6 48.7 22.4 34.8 78 80 A R H X S+ 0 0 55 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.887 112.9 47.7 -57.8 -38.4 52.3 21.8 34.1 79 81 A R H X S+ 0 0 68 -4,-2.5 4,-2.8 -5,-0.3 5,-0.4 0.853 107.4 56.0 -70.4 -34.7 51.7 18.0 34.6 80 82 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 -5,-0.2 6,-0.7 0.871 106.8 51.1 -65.0 -36.2 48.6 18.3 32.3 81 83 A I H X S+ 0 0 5 -4,-2.0 4,-1.2 4,-0.2 -2,-0.2 0.945 116.3 38.7 -64.7 -51.1 50.8 19.7 29.5 82 84 A A H < S+ 0 0 78 -4,-1.7 -2,-0.2 2,-0.2 -1,-0.2 0.908 125.4 35.9 -67.9 -45.9 53.4 17.0 29.7 83 85 A Q H < S+ 0 0 101 -4,-2.8 -3,-0.2 -5,-0.2 -2,-0.2 0.787 135.7 18.7 -83.2 -29.2 51.1 14.0 30.3 84 86 A Y H < S- 0 0 54 -4,-2.0 -3,-0.2 -5,-0.4 -2,-0.2 0.456 89.7-132.4-121.1 -3.1 48.1 15.0 28.2 85 87 A D < + 0 0 61 -4,-1.2 -22,-2.2 -5,-0.5 2,-0.3 0.901 54.6 145.2 51.8 47.8 49.6 17.6 25.8 86 88 A V - 0 0 0 -6,-0.7 -21,-0.2 -24,-0.2 2,-0.2 -0.759 53.9-110.8-110.4 158.5 46.7 20.1 26.4 87 89 A N E -a 65 0A 18 -23,-3.3 -21,-3.1 -2,-0.3 2,-0.4 -0.578 40.5-143.4 -81.8 155.2 46.9 23.9 26.5 88 90 A V E -ac 66 114A 2 25,-2.6 27,-1.7 -23,-0.2 2,-0.4 -0.951 24.4-176.0-131.9 148.5 46.3 25.3 30.0 89 91 A V E -ac 67 115A 6 -23,-2.4 -21,-2.8 -2,-0.4 2,-0.4 -0.987 16.5-166.4-136.3 122.5 44.7 28.3 31.7 90 92 A G E -ac 68 116A 0 25,-2.6 27,-3.2 -2,-0.4 2,-0.4 -0.900 6.5-160.5-117.3 143.8 44.9 28.7 35.4 91 93 A L E +ac 69 117A 2 -23,-2.5 -21,-2.2 -2,-0.4 -20,-1.8 -0.957 19.2 158.5-120.6 137.4 43.0 31.0 37.8 92 94 A T E - c 0 118A 0 25,-1.8 27,-1.1 -2,-0.4 -2,-0.0 -0.988 38.5-149.1-155.1 149.8 44.1 32.0 41.2 93 95 A L S S+ 0 0 8 -2,-0.3 2,-0.5 25,-0.2 -82,-0.1 0.434 74.7 100.2 -97.0 -2.6 43.4 34.8 43.7 94 96 A S > - 0 0 0 1,-0.2 4,-2.1 25,-0.1 5,-0.1 -0.750 58.5-159.6 -90.2 122.0 47.0 34.5 45.1 95 97 A K H > S+ 0 0 112 -2,-0.5 4,-2.4 1,-0.2 5,-0.2 0.925 95.1 50.0 -64.1 -44.6 49.5 37.1 43.9 96 98 A N H > S+ 0 0 51 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.896 111.1 49.2 -61.9 -39.5 52.4 34.9 44.8 97 99 A Q H > S+ 0 0 0 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.902 109.6 51.8 -67.6 -38.5 51.0 31.9 43.0 98 100 A A H X S+ 0 0 17 -4,-2.1 4,-2.6 2,-0.2 5,-0.2 0.959 112.3 45.1 -61.8 -51.1 50.3 34.0 39.9 99 101 A A H X S+ 0 0 64 -4,-2.4 4,-2.5 1,-0.2 -1,-0.2 0.918 116.5 46.8 -57.8 -46.0 53.9 35.2 39.8 100 102 A H H X S+ 0 0 39 -4,-2.4 4,-2.9 -5,-0.2 5,-0.2 0.932 112.5 47.5 -63.6 -49.1 55.2 31.7 40.5 101 103 A V H X S+ 0 0 0 -4,-3.2 4,-2.2 -29,-0.2 -2,-0.2 0.923 113.1 50.3 -59.6 -43.4 53.0 29.9 37.9 102 104 A Q H X S+ 0 0 77 -4,-2.6 4,-2.4 -5,-0.3 -2,-0.2 0.968 111.7 47.1 -57.9 -55.0 54.0 32.5 35.3 103 105 A K H X S+ 0 0 123 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.924 112.4 49.3 -52.8 -50.3 57.7 32.2 36.0 104 106 A S H < S+ 0 0 14 -4,-2.9 4,-0.3 1,-0.2 -1,-0.2 0.847 109.7 53.1 -60.8 -34.4 57.5 28.3 35.9 105 107 A F H >< S+ 0 0 1 -4,-2.2 3,-1.4 -5,-0.2 -1,-0.2 0.923 106.6 51.9 -66.3 -43.2 55.5 28.6 32.6 106 108 A D H 3< S+ 0 0 111 -4,-2.4 -2,-0.2 1,-0.3 -1,-0.2 0.861 106.3 54.4 -60.2 -38.2 58.3 30.8 31.1 107 109 A E T 3< S+ 0 0 139 -4,-1.9 2,-0.3 -5,-0.2 -1,-0.3 0.495 90.8 98.2 -76.2 -4.4 60.9 28.2 32.1 108 110 A M < - 0 0 43 -3,-1.4 2,-0.5 -4,-0.3 -3,-0.0 -0.660 64.0-151.1 -87.0 141.5 59.0 25.5 30.3 109 111 A D + 0 0 168 -2,-0.3 -3,-0.1 2,-0.0 -1,-0.1 -0.473 52.0 121.2-110.5 62.2 60.1 24.5 26.8 110 112 A T - 0 0 31 -2,-0.5 -2,-0.1 2,-0.2 -28,-0.0 -0.902 61.4-138.7-122.6 150.7 56.7 23.3 25.4 111 113 A P S S+ 0 0 113 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 0.616 71.7 110.0 -81.3 -11.9 54.7 24.5 22.4 112 114 A R S S- 0 0 56 1,-0.1 -2,-0.2 -26,-0.1 2,-0.1 -0.366 77.1-110.3 -67.4 140.4 51.4 24.3 24.3 113 115 A D + 0 0 115 -2,-0.1 -25,-2.6 -24,-0.0 2,-0.3 -0.428 43.5 174.4 -69.9 143.9 49.7 27.5 25.2 114 116 A R E +c 88 0A 67 -27,-0.2 2,-0.3 -2,-0.1 -25,-0.2 -0.929 7.6 156.8-158.0 128.5 49.8 28.4 28.9 115 117 A R E -c 89 0A 98 -27,-1.7 -25,-2.6 -2,-0.3 2,-0.4 -0.983 23.1-149.6-149.5 158.9 48.7 31.3 31.1 116 118 A V E -c 90 0A 18 -2,-0.3 2,-0.4 -27,-0.2 -25,-0.2 -0.996 13.5-157.3-130.9 133.7 47.7 32.1 34.6 117 119 A L E -c 91 0A 47 -27,-3.2 -25,-1.8 -2,-0.4 2,-1.5 -0.915 20.6-133.8-113.8 139.5 45.3 34.9 35.5 118 120 A L E S+c 92 0A 77 -2,-0.4 2,-0.3 -27,-0.2 -25,-0.2 -0.771 75.9 94.8 -87.9 91.6 45.1 36.7 38.9 119 121 A A S S- 0 0 12 -2,-1.5 -27,-0.3 -27,-1.1 2,-0.2 -0.974 72.2-107.1-170.2 164.3 41.3 36.3 38.9 120 122 A G > - 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0 0 32 0, 0.0 3,-2.3 0, 0.0 128,-0.2 -0.206 44.5 -90.4 -69.2 170.7 31.5 22.2 25.6 158 160 A P T 3 S+ 0 0 115 0, 0.0 -2,-0.1 0, 0.0 -5,-0.0 0.765 131.0 35.1 -54.2 -27.5 28.3 20.1 25.3 159 161 A D T 3 S+ 0 0 104 125,-0.1 -30,-0.0 2,-0.1 -3,-0.0 -0.044 93.7 140.3-115.3 27.7 30.2 16.9 26.3 160 162 A G < - 0 0 0 -3,-2.3 125,-2.3 -7,-0.1 2,-0.3 -0.219 38.3-147.0 -71.0 162.4 32.5 18.7 28.7 161 163 A V E -dE 130 284A 19 -32,-0.6 -30,-1.7 123,-0.2 2,-0.4 -0.971 5.0-156.8-132.7 147.8 33.6 17.3 32.1 162 164 A L E -dE 131 283A 0 121,-3.3 121,-3.2 -2,-0.3 2,-0.8 -0.991 4.6-157.3-125.4 125.3 34.4 18.9 35.4 163 165 A L E -dE 132 282A 0 -32,-2.8 -30,-2.1 -2,-0.4 2,-0.8 -0.897 14.9-171.9-104.2 104.8 36.6 17.2 38.0 164 166 A L E -dE 133 281A 0 117,-2.7 117,-3.3 -2,-0.8 2,-0.6 -0.866 4.2-177.5-102.1 105.8 35.7 18.9 41.3 165 167 A H E +dE 134 280A 2 -32,-3.2 -30,-2.2 -2,-0.8 -29,-0.5 -0.908 22.2 146.1-103.8 120.8 38.1 17.8 44.0 166 168 A T E - E 0 279A 0 113,-2.7 113,-3.0 -2,-0.6 2,-0.2 -0.998 52.0-101.3-156.1 156.8 37.1 19.3 47.4 167 169 A I E - 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0 0 26 -5,-2.8 -1,-0.2 -6,-0.1 2,-0.1 -0.865 37.3-136.6 -98.7 117.8 31.4 11.3 66.1 181 183 A P - 0 0 77 0, 0.0 2,-1.4 0, 0.0 5,-0.1 -0.415 11.3-123.2 -78.0 147.9 30.7 13.7 69.0 182 184 A L - 0 0 96 -2,-0.1 2,-0.2 4,-0.1 -10,-0.0 -0.710 45.5-176.2 -87.5 90.5 30.3 17.5 68.7 183 185 A T > - 0 0 53 -2,-1.4 4,-2.0 1,-0.1 5,-0.2 -0.483 39.8-119.3 -90.8 159.8 33.0 18.4 71.2 184 186 A L H > S+ 0 0 133 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.885 116.7 56.8 -62.4 -37.0 34.1 21.9 72.4 185 187 A W H > S+ 0 0 79 2,-0.2 4,-3.3 1,-0.2 -1,-0.2 0.909 105.0 51.8 -60.5 -42.5 37.5 21.3 70.9 186 188 A L H > S+ 0 0 11 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.956 112.9 42.3 -58.8 -54.9 35.9 20.7 67.5 187 189 A A H X S+ 0 0 65 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.928 116.9 50.0 -58.2 -44.8 33.9 23.9 67.5 188 190 A R H X S+ 0 0 156 -4,-2.8 4,-2.1 -5,-0.2 -2,-0.2 0.910 111.7 47.0 -60.9 -45.1 36.9 25.7 68.9 189 191 A F H X S+ 0 0 7 -4,-3.3 4,-2.5 2,-0.2 -2,-0.2 0.933 111.0 51.6 -64.5 -45.3 39.2 24.3 66.3 190 192 A L H X S+ 0 0 78 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.894 109.8 49.4 -58.6 -40.9 36.8 25.1 63.4 191 193 A K H X S+ 0 0 155 -4,-2.3 4,-1.9 -5,-0.2 -1,-0.2 0.918 109.5 53.5 -64.3 -41.1 36.5 28.7 64.7 192 194 A F H X>S+ 0 0 14 -4,-2.1 4,-3.5 2,-0.2 5,-0.7 0.924 108.5 48.7 -57.8 -47.8 40.3 28.8 64.8 193 195 A I H X>S+ 0 0 26 -4,-2.5 5,-3.5 1,-0.2 4,-1.7 0.941 113.9 45.9 -58.8 -48.1 40.6 27.7 61.2 194 196 A A H <5S+ 0 0 47 -4,-2.3 6,-0.3 3,-0.2 -1,-0.2 0.749 120.9 40.0 -67.4 -24.6 38.0 30.3 60.0 195 197 A T H <5S+ 0 0 93 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.856 132.4 14.7 -94.4 -40.0 39.7 33.0 62.1 196 198 A E H <5S+ 0 0 85 -4,-3.5 -3,-0.2 -5,-0.2 -2,-0.2 0.554 132.9 27.3-114.8 -9.5 43.5 32.4 61.6 197 199 A I T < < - 0 0 38 -5,-3.5 3,-2.6 -6,-0.1 -188,-0.1 -0.591 65.8-168.3-125.8 70.8 41.1 30.1 56.1 199 201 A P T 3 S+ 0 0 28 0, 0.0 -4,-0.1 0, 0.0 3,-0.1 -0.312 83.2 20.3 -56.5 142.9 38.8 33.1 56.5 200 202 A G T 3 S+ 0 0 34 -6,-0.3 2,-0.4 1,-0.3 -6,-0.1 0.379 89.9 148.7 78.6 -6.5 35.8 32.6 54.3 201 203 A G < + 0 0 29 -3,-2.6 -1,-0.3 -7,-0.1 -62,-0.2 -0.485 13.4 164.1 -67.5 120.2 36.5 28.9 54.2 202 204 A Q - 0 0 72 -64,-3.1 -61,-0.3 -2,-0.4 -1,-0.1 -0.709 22.1-155.8-139.2 84.0 33.2 27.0 53.9 203 205 A P - 0 0 56 0, 0.0 -35,-0.2 0, 0.0 -61,-0.1 -0.266 21.3-124.7 -59.6 143.7 33.6 23.3 52.9 204 206 A P - 0 0 1 0, 0.0 -35,-2.5 0, 0.0 2,-0.2 -0.354 16.3-118.9 -83.2 172.6 30.5 22.0 51.2 205 207 A T B > -f 169 0A 14 -37,-0.2 4,-1.5 1,-0.1 5,-0.2 -0.646 32.4-107.1 -99.9 165.1 28.7 18.8 52.4 206 208 A I H > S+ 0 0 19 -37,-0.6 4,-2.2 -2,-0.2 3,-0.3 0.938 120.0 50.4 -61.2 -46.7 28.4 16.0 49.9 207 209 A E H > S+ 0 0 94 1,-0.2 4,-3.1 2,-0.2 5,-0.3 0.834 104.9 59.4 -61.1 -31.6 24.7 16.5 49.2 208 210 A M H > S+ 0 0 44 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.925 108.0 44.0 -62.5 -45.3 25.4 20.2 48.6 209 211 A V H X S+ 0 0 0 -4,-1.5 4,-2.3 -3,-0.3 5,-0.2 0.939 117.5 45.6 -63.7 -48.5 27.8 19.4 45.7 210 212 A E H X S+ 0 0 79 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.956 117.3 42.3 -59.5 -55.1 25.5 16.7 44.3 211 213 A E H X S+ 0 0 103 -4,-3.1 4,-2.0 2,-0.2 -2,-0.2 0.927 117.4 44.8 -60.1 -50.5 22.3 18.8 44.5 212 214 A Q H X S+ 0 0 47 -4,-2.3 4,-1.3 -5,-0.3 -1,-0.2 0.899 116.3 45.9 -63.5 -42.1 23.7 22.1 43.3 213 215 A S H X>S+ 0 0 3 -4,-2.3 5,-2.5 -5,-0.3 4,-0.6 0.799 111.4 53.3 -72.4 -27.2 25.6 20.5 40.4 214 216 A A H ><5S+ 0 0 58 -4,-1.9 3,-0.6 -5,-0.2 -2,-0.2 0.870 103.7 56.0 -73.6 -36.5 22.6 18.5 39.5 215 217 A K H 3<5S+ 0 0 156 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.873 106.2 51.7 -61.4 -37.4 20.4 21.6 39.3 216 218 A T H 3<5S- 0 0 33 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.685 127.4 -98.5 -73.4 -20.8 22.9 23.1 36.8 217 219 A G T <<5S+ 0 0 37 -4,-0.6 2,-0.2 -3,-0.6 -3,-0.2 0.494 75.5 138.3 115.5 4.8 22.7 20.0 34.6 218 220 A F < - 0 0 7 -5,-2.5 2,-0.5 67,-0.2 -1,-0.3 -0.576 42.6-143.9 -83.4 147.3 25.8 18.0 35.6 219 221 A T E -G 284 0A 87 65,-2.7 65,-2.6 -2,-0.2 2,-1.2 -0.952 13.6-133.6-110.7 126.0 25.6 14.3 36.1 220 222 A L E +G 283 0A 53 -2,-0.5 63,-0.2 63,-0.2 3,-0.2 -0.692 28.3 174.9 -80.3 99.9 27.8 12.8 38.9 221 223 A T E - 0 0 84 61,-2.3 2,-0.2 -2,-1.2 -1,-0.2 0.660 67.8 -3.3 -80.8 -14.1 29.4 9.9 37.1 222 224 A R E -G 282 0A 132 60,-0.9 60,-3.2 -3,-0.1 2,-0.4 -0.840 49.8-160.5-178.4 138.0 31.5 9.2 40.1 223 225 A R E -G 281 0A 103 -2,-0.2 2,-0.4 58,-0.2 58,-0.2 -0.995 19.5-172.9-121.8 125.1 32.4 10.4 43.6 224 226 A Q E -G 280 0A 33 56,-2.1 56,-2.7 -2,-0.4 2,-0.3 -0.983 11.5-146.3-125.9 126.3 35.7 9.1 45.0 225 227 A S E +G 279 0A 47 -2,-0.4 54,-0.2 54,-0.2 -2,-0.0 -0.665 18.7 179.0 -91.1 143.7 36.9 9.6 48.6 226 228 A L >> + 0 0 1 52,-2.4 3,-1.6 -2,-0.3 4,-1.0 0.020 37.2 134.6-125.7 20.2 40.5 10.0 49.6 227 229 A Q H >> + 0 0 59 51,-0.5 3,-1.2 1,-0.3 4,-1.1 0.844 69.3 48.4 -39.0 -58.5 39.8 10.5 53.3 228 230 A P H 3> S+ 0 0 93 0, 0.0 4,-1.0 0, 0.0 -1,-0.3 0.776 107.9 59.3 -58.6 -25.6 42.5 8.2 54.7 229 231 A H H <> S+ 0 0 37 -3,-1.6 4,-2.3 1,-0.2 -195,-0.4 0.774 97.4 58.1 -75.2 -27.7 45.0 9.9 52.4 230 232 A Y H < S+ 0 0 0 -4,-2.5 3,-1.0 1,-0.2 7,-0.3 0.940 112.3 50.4 -58.2 -46.6 57.2 22.1 58.9 242 244 A Q H >< S+ 0 0 109 -4,-2.7 3,-1.8 1,-0.3 -1,-0.2 0.898 106.1 54.9 -58.9 -41.1 58.3 20.8 62.3 243 245 A E H 3< S+ 0 0 138 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.761 112.5 45.5 -63.6 -21.4 61.6 19.6 60.9 244 246 A H T S+ 0 0 67 -3,-1.8 4,-2.5 1,-0.2 5,-0.2 0.903 75.6 43.9 -47.2 -53.8 60.9 24.9 62.9 246 248 A S H > S+ 0 0 78 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 114.8 48.9 -62.0 -42.8 63.9 27.2 63.1 247 249 A E H > S+ 0 0 82 1,-0.2 4,-2.8 2,-0.2 5,-0.3 0.915 111.2 51.6 -61.9 -42.2 63.7 28.1 59.3 248 250 A A H X S+ 0 0 0 -4,-3.3 4,-2.6 -7,-0.3 5,-0.4 0.925 109.9 48.3 -59.7 -47.2 60.0 28.8 59.8 249 251 A I H < S+ 0 0 56 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.870 113.2 48.6 -62.0 -38.2 60.7 31.1 62.8 250 252 A A H < S+ 0 0 86 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.942 115.3 42.1 -67.6 -49.5 63.3 32.9 60.8 251 253 A I H < S- 0 0 62 -4,-2.8 -2,-0.2 -5,-0.1 -1,-0.2 0.852 143.3 -11.1 -65.9 -37.7 61.2 33.4 57.6 252 254 A Q S < S- 0 0 67 -4,-2.6 2,-0.3 -5,-0.3 -3,-0.2 0.413 99.9 -78.0-125.1 -95.6 58.1 34.3 59.7 253 255 A S > - 0 0 42 -5,-0.4 4,-2.5 1,-0.1 5,-0.1 -0.976 31.8 -98.9-171.3 166.7 57.9 33.9 63.5 254 256 A E H > S+ 0 0 105 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.864 122.0 57.7 -64.8 -33.7 57.3 31.4 66.3 255 257 A E H > S+ 0 0 131 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.926 109.7 41.8 -61.3 -47.2 53.7 32.6 66.3 256 258 A V H > S+ 0 0 8 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.900 113.2 54.5 -67.7 -40.7 53.1 31.7 62.7 257 259 A Y H X S+ 0 0 7 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.965 112.8 41.8 -55.7 -55.1 55.1 28.5 63.1 258 260 A E H X S+ 0 0 90 -4,-3.0 4,-2.5 1,-0.2 -1,-0.2 0.851 110.9 57.9 -62.3 -36.5 52.8 27.4 66.0 259 261 A R H X S+ 0 0 60 -4,-2.2 4,-2.1 -5,-0.2 -1,-0.2 0.946 111.4 40.9 -59.8 -48.5 49.7 28.6 64.2 260 262 A Y H X S+ 0 0 9 -4,-2.5 4,-3.6 2,-0.2 5,-0.2 0.862 113.6 52.1 -69.7 -35.8 50.4 26.4 61.2 261 263 A M H X S+ 0 0 13 -4,-2.3 4,-2.4 -5,-0.2 5,-0.4 0.905 111.2 49.2 -65.7 -38.8 51.5 23.4 63.3 262 264 A K H X S+ 0 0 108 -4,-2.5 4,-1.7 -5,-0.2 -2,-0.2 0.909 115.4 44.3 -64.6 -41.7 48.2 23.8 65.2 263 265 A Y H X S+ 0 0 9 -4,-2.1 4,-2.4 -5,-0.2 5,-0.2 0.944 115.3 46.2 -69.6 -47.7 46.3 23.9 62.0 264 266 A L H X S+ 0 0 0 -4,-3.6 4,-1.7 1,-0.2 -2,-0.2 0.943 118.4 39.9 -62.5 -50.0 48.1 21.0 60.2 265 267 A T H X S+ 0 0 72 -4,-2.4 4,-1.3 -5,-0.2 -1,-0.2 0.868 114.1 55.2 -68.4 -35.9 48.0 18.6 63.2 266 268 A G H >X S+ 0 0 8 -4,-1.7 4,-1.7 -5,-0.4 3,-0.5 0.946 109.2 45.7 -61.8 -48.2 44.4 19.7 64.1 267 269 A C H 3X S+ 0 0 17 -4,-2.4 4,-2.1 1,-0.2 5,-0.3 0.855 105.0 61.8 -63.5 -35.9 43.1 18.9 60.6 268 270 A A H 3X S+ 0 0 0 -4,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.868 105.0 49.1 -57.9 -35.6 44.9 15.6 60.6 269 271 A K H S+ 0 0 8 -4,-1.7 4,-2.3 1,-0.2 5,-1.8 0.931 113.9 36.8 -52.9 -49.3 39.6 15.7 61.8 271 273 A F H <5S+ 0 0 12 -4,-2.1 -1,-0.2 3,-0.2 -2,-0.2 0.873 116.0 54.1 -72.3 -37.3 40.2 13.3 58.9 272 274 A R H <5S+ 0 0 147 -4,-2.1 -2,-0.2 -5,-0.3 -1,-0.2 0.935 115.7 38.5 -61.8 -47.3 41.6 10.6 61.1 273 275 A V H <5S- 0 0 61 -4,-3.4 -2,-0.2 -5,-0.1 -1,-0.2 0.894 116.3-118.0 -69.4 -40.8 38.5 10.7 63.4 274 276 A G T <5S+ 0 0 10 -4,-2.3 -3,-0.2 -5,-0.4 -4,-0.1 0.533 75.7 126.8 113.9 10.8 36.3 11.2 60.3 275 277 A Y S