==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 19-FEB-13 4JAR . COMPND 2 MOLECULE: ALPHA-PYRONE SYNTHESIS POLYKETIDE SYNTHASE-LIKE P . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR K.GOKULAN,J.C.SACCHETTINI,MYCOBACTERIUM TUBERCULOSIS STRUCTU . 1409 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48831.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 1070 75.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 83 5.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 205 14.5 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 . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.3 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 . 85 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 199 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 434 30.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 1.8 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 0 1 1 5 10 8 4 1 3 1 1 0 0 3 0 0 0 0 0 0 0 3 1 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 0 2 9 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 . 5 2 2 1 1 4 5 6 4 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 . 8 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 1 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 2 A S 0 0 9 0, 0.0 211,-2.5 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 128.9 14.3 -11.0 51.7 2 3 A V E -AB 197 211A 2 195,-2.9 195,-2.9 209,-0.3 209,-0.3 -0.986 360.0-104.4-140.3 144.6 10.9 -12.6 51.5 3 4 A I E +A 196 0A 1 207,-3.1 206,-0.8 -2,-0.3 193,-0.3 -0.405 34.8 170.2 -68.0 140.8 8.6 -14.4 54.0 4 5 A A E + 0 0 11 191,-3.4 2,-0.3 1,-0.3 204,-0.3 0.623 61.9 19.2-120.2 -33.2 8.4 -18.1 53.5 5 6 A G E +A 195 0A 1 190,-2.0 190,-2.4 84,-0.1 2,-0.4 -0.983 49.7 179.6-148.7 135.3 6.6 -19.4 56.6 6 7 A V E +A 194 0A 7 -2,-0.3 2,-0.3 188,-0.2 188,-0.2 -0.999 14.6 163.2-133.3 133.8 4.3 -18.1 59.4 7 8 A F E -A 193 0A 78 186,-1.7 186,-2.4 -2,-0.4 2,-0.3 -0.977 21.0-151.2-151.9 132.5 2.9 -20.3 62.2 8 9 A G E -A 192 0A 16 -2,-0.3 2,-0.4 184,-0.2 184,-0.2 -0.828 11.9-160.3-104.7 150.5 1.3 -19.6 65.6 9 10 A A E -A 191 0A 2 182,-2.3 182,-1.7 -2,-0.3 73,-0.1 -0.980 5.8-171.2-136.4 135.6 1.4 -21.9 68.6 10 11 A L - 0 0 47 -2,-0.4 180,-0.1 180,-0.2 4,-0.1 -0.881 29.4-107.8-127.0 155.3 -0.7 -22.1 71.7 11 12 A P - 0 0 4 0, 0.0 42,-0.1 0, 0.0 40,-0.1 -0.536 39.6-114.8 -73.0 146.6 -0.8 -23.9 75.0 12 13 A P S S+ 0 0 120 0, 0.0 40,-0.1 0, 0.0 39,-0.0 0.933 91.9 84.9 -49.2 -58.0 -3.4 -26.5 75.1 13 14 A H + 0 0 67 38,-0.2 2,-0.3 39,-0.1 38,-0.3 -0.166 55.5 179.6 -51.2 126.2 -5.5 -24.9 77.9 14 15 A R - 0 0 91 36,-0.2 2,-0.3 -4,-0.1 36,-0.2 -0.965 2.8-175.4-122.0 149.5 -8.0 -22.2 76.7 15 16 A Y E -I 49 0B 36 34,-2.3 34,-2.5 -2,-0.3 5,-0.0 -0.978 24.5-120.8-143.9 132.3 -10.3 -20.3 79.0 16 17 A S E > -I 48 0B 46 -2,-0.3 4,-2.1 32,-0.3 32,-0.3 -0.156 31.5-111.1 -60.8 162.3 -13.0 -17.8 78.3 17 18 A Q H > S+ 0 0 14 30,-2.9 4,-3.0 1,-0.2 5,-0.2 0.910 117.5 48.5 -65.6 -41.1 -12.7 -14.2 79.7 18 19 A S H > S+ 0 0 83 29,-0.3 4,-2.6 1,-0.2 -1,-0.2 0.858 110.6 51.2 -69.3 -35.7 -15.6 -14.6 82.1 19 20 A E H > S+ 0 0 93 2,-0.2 4,-1.5 3,-0.2 -1,-0.2 0.862 112.6 47.1 -67.1 -39.4 -14.3 -18.0 83.3 20 21 A I H X S+ 0 0 6 -4,-2.1 4,-2.9 2,-0.2 -2,-0.2 0.981 114.3 45.8 -64.9 -52.0 -10.9 -16.3 83.9 21 22 A T H X S+ 0 0 8 -4,-3.0 4,-2.2 1,-0.2 5,-0.2 0.896 108.2 56.4 -60.0 -42.7 -12.4 -13.3 85.7 22 23 A D H < S+ 0 0 89 -4,-2.6 4,-0.5 1,-0.2 -1,-0.2 0.934 115.7 37.0 -59.8 -47.0 -14.7 -15.4 87.9 23 24 A S H >X S+ 0 0 35 -4,-1.5 3,-1.0 1,-0.2 4,-0.7 0.883 112.8 59.7 -66.7 -39.4 -11.8 -17.4 89.2 24 25 A F H >< S+ 0 0 11 -4,-2.9 3,-0.8 1,-0.3 -2,-0.2 0.841 97.3 57.6 -63.1 -38.8 -9.4 -14.4 89.3 25 26 A V T 3< S+ 0 0 1 -4,-2.2 -1,-0.3 1,-0.2 8,-0.2 0.712 101.1 60.8 -64.4 -24.2 -11.6 -12.3 91.7 26 27 A E T <4 S+ 0 0 114 -3,-1.0 5,-0.4 -4,-0.5 -1,-0.2 0.842 76.8 111.4 -63.2 -35.9 -11.3 -15.2 94.2 27 28 A F S 4 S+ 0 0 45 -3,-0.2 3,-2.0 1,-0.1 4,-0.1 -0.344 113.0 93.0 82.2 -46.6 -6.7 -10.2 98.6 30 31 A L G >4 + 0 0 13 -2,-1.0 3,-1.8 -3,-0.4 -3,-0.2 0.599 61.9 76.2 -61.9 -22.6 -8.3 -9.8 95.2 31 32 A K G >< S+ 0 0 105 -4,-0.7 3,-0.9 -5,-0.4 -1,-0.3 0.714 88.1 60.1 -62.4 -22.2 -11.9 -10.2 96.3 32 33 A E G < S+ 0 0 160 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.393 103.7 52.2 -86.5 0.7 -12.0 -6.7 97.7 33 34 A H G <> S+ 0 0 60 -3,-1.8 4,-2.1 -8,-0.2 5,-0.3 0.049 73.1 123.7-111.0 19.3 -11.2 -5.3 94.3 34 35 A E H <> + 0 0 53 -3,-0.9 4,-0.9 1,-0.2 -2,-0.1 0.659 67.5 54.8 -62.0 -21.4 -14.1 -7.3 92.6 35 36 A E H > S+ 0 0 149 2,-0.2 4,-2.4 3,-0.1 -1,-0.2 0.977 110.9 39.6 -76.6 -57.3 -15.7 -4.3 91.1 36 37 A I H > S+ 0 0 40 1,-0.2 4,-3.9 2,-0.2 5,-0.3 0.889 114.2 53.4 -63.5 -40.6 -12.8 -2.8 89.2 37 38 A I H X S+ 0 0 0 -4,-2.1 4,-2.8 1,-0.2 -1,-0.2 0.916 110.5 47.6 -61.1 -41.7 -11.5 -6.1 88.0 38 39 A R H X S+ 0 0 90 -4,-0.9 4,-1.6 -5,-0.3 -1,-0.2 0.911 115.0 46.7 -64.4 -40.7 -14.9 -7.0 86.7 39 40 A R H X S+ 0 0 156 -4,-2.4 4,-1.9 2,-0.2 3,-0.3 0.975 116.8 43.3 -59.5 -57.2 -15.0 -3.6 85.0 40 41 A L H < S+ 0 0 38 -4,-3.9 4,-0.2 1,-0.2 -2,-0.2 0.858 112.5 52.7 -59.4 -41.0 -11.5 -3.8 83.6 41 42 A H H >< S+ 0 0 3 -4,-2.8 3,-0.6 -5,-0.3 5,-0.4 0.846 109.9 47.2 -70.3 -31.6 -11.9 -7.4 82.5 42 43 A A H >< S+ 0 0 79 -4,-1.6 3,-1.3 -3,-0.3 -1,-0.2 0.891 108.7 54.2 -75.0 -39.7 -15.1 -6.8 80.5 43 44 A A T 3< S+ 0 0 65 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.346 86.1 81.4 -82.0 7.3 -13.7 -3.7 78.7 44 45 A A T < S- 0 0 8 -3,-0.6 -1,-0.3 -4,-0.2 -2,-0.1 0.580 89.6-142.1 -82.4 -10.9 -10.6 -5.5 77.4 45 46 A K < + 0 0 104 -3,-1.3 2,-0.5 1,-0.2 -2,-0.1 0.726 54.9 138.3 55.2 23.1 -12.9 -6.8 74.7 46 47 A V - 0 0 4 -5,-0.4 -1,-0.2 139,-0.2 259,-0.2 -0.873 35.0-173.0 -99.4 127.5 -11.0 -10.1 75.0 47 48 A N - 0 0 108 258,-2.4 -30,-2.9 -2,-0.5 -29,-0.3 0.771 64.3 -2.9 -95.3 -27.8 -13.2 -13.1 74.8 48 49 A G E -I 16 0B 0 257,-1.6 2,-0.3 -32,-0.3 -1,-0.3 -0.984 58.1-160.7-159.1 160.3 -10.8 -15.9 75.6 49 50 A R E -I 15 0B 9 -34,-2.5 -34,-2.3 -2,-0.3 2,-0.7 -0.993 21.4-126.0-147.2 152.1 -7.1 -16.5 76.4 50 51 A H - 0 0 22 257,-0.6 139,-1.9 139,-0.4 2,-0.5 -0.882 26.5-165.0 -98.8 109.2 -4.6 -19.4 76.4 51 52 A L - 0 0 10 -2,-0.7 -38,-0.2 -38,-0.3 4,-0.1 -0.827 19.2-142.6 -94.0 133.1 -2.9 -19.6 79.8 52 53 A V S S+ 0 0 6 -2,-0.5 -39,-0.1 -40,-0.1 -1,-0.1 0.719 86.7 48.7 -65.0 -21.2 0.2 -21.8 79.9 53 54 A L S S- 0 0 2 -42,-0.1 -2,-0.1 -40,-0.0 2,-0.1 -0.815 101.0 -88.7-117.9 156.7 -0.8 -23.0 83.3 54 55 A P >> - 0 0 45 0, 0.0 3,-1.8 0, 0.0 4,-0.6 -0.443 45.0-117.9 -61.0 141.8 -4.1 -24.4 84.9 55 56 A L G >4 S+ 0 0 6 1,-0.3 3,-0.7 2,-0.2 -2,-0.0 0.790 108.1 49.0 -59.1 -42.8 -6.2 -21.5 86.2 56 57 A Q G 34 S+ 0 0 141 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.316 99.9 72.4 -84.0 11.3 -6.4 -22.3 89.9 57 58 A Q G X> S+ 0 0 78 -3,-1.8 3,-1.6 2,-0.1 4,-0.6 0.769 80.1 70.3 -91.6 -29.3 -2.6 -22.7 90.0 58 59 A Y G X< S+ 0 0 6 -3,-0.7 3,-2.7 -4,-0.6 -2,-0.1 0.904 84.3 66.8 -54.1 -46.5 -1.7 -19.1 89.6 59 60 A P G 34 S+ 0 0 40 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.768 105.6 46.6 -51.3 -22.3 -2.9 -18.1 93.1 60 61 A S G <4 S+ 0 0 82 -3,-1.6 2,-1.7 -4,-0.1 3,-0.3 0.570 87.8 93.9 -94.3 -15.5 -0.0 -20.2 94.4 61 62 A L << + 0 0 8 -3,-2.7 -1,-0.1 -4,-0.6 -3,-0.0 -0.601 42.0 134.0 -78.8 87.6 2.5 -18.8 92.0 62 63 A T + 0 0 99 -2,-1.7 2,-0.4 111,-0.1 -1,-0.2 0.566 44.9 83.3-111.9 -11.0 3.9 -16.1 94.2 63 64 A D > - 0 0 59 -3,-0.3 4,-2.2 1,-0.1 5,-0.1 -0.785 59.2-155.7-103.1 136.8 7.7 -16.6 93.7 64 65 A F H > S+ 0 0 8 169,-0.4 4,-2.4 -2,-0.4 5,-0.2 0.738 97.9 58.4 -81.7 -22.1 9.5 -15.1 90.7 65 66 A G H > S+ 0 0 10 2,-0.2 4,-1.5 3,-0.2 -1,-0.2 0.909 109.2 43.3 -71.1 -44.7 12.2 -17.8 91.0 66 67 A D H > S+ 0 0 99 2,-0.2 4,-2.4 3,-0.1 5,-0.2 0.941 115.3 49.5 -63.5 -49.4 9.5 -20.5 90.5 67 68 A A H X S+ 0 0 1 -4,-2.2 4,-3.3 1,-0.2 -2,-0.2 0.956 111.0 47.5 -56.6 -54.5 7.8 -18.6 87.7 68 69 A N H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.853 110.4 55.1 -57.6 -35.3 11.0 -17.9 85.7 69 70 A E H X S+ 0 0 107 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.949 111.8 41.3 -58.6 -51.9 11.9 -21.5 86.2 70 71 A I H X S+ 0 0 34 -4,-2.4 4,-2.4 2,-0.2 5,-0.4 0.891 109.5 61.7 -66.2 -38.4 8.6 -22.7 84.6 71 72 A F H X S+ 0 0 1 -4,-3.3 4,-2.5 1,-0.2 5,-0.2 0.961 102.5 49.7 -48.5 -57.9 8.9 -20.0 82.0 72 73 A I H X S+ 0 0 29 -4,-2.2 4,-1.2 1,-0.2 5,-0.2 0.872 112.6 49.3 -52.8 -40.3 12.1 -21.5 80.7 73 74 A E H X S+ 0 0 95 -4,-1.4 4,-1.2 1,-0.2 3,-0.3 0.974 118.8 33.8 -61.4 -59.9 10.4 -25.0 80.5 74 75 A K H X S+ 0 0 59 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.718 111.6 65.9 -71.9 -21.6 7.2 -24.0 78.6 75 76 A A H X S+ 0 0 0 -4,-2.5 4,-1.1 -5,-0.4 -1,-0.2 0.855 103.7 40.7 -75.8 -36.3 8.9 -21.4 76.6 76 77 A V H >X S+ 0 0 8 -4,-1.2 4,-2.9 -3,-0.3 3,-0.6 0.955 113.4 52.7 -75.4 -53.3 11.2 -23.6 74.5 77 78 A D H 3X S+ 0 0 69 -4,-1.2 4,-2.8 1,-0.2 -2,-0.2 0.930 113.9 45.6 -40.3 -54.5 8.7 -26.4 74.0 78 79 A L H 3X S+ 0 0 9 -4,-1.8 4,-1.4 1,-0.2 -1,-0.2 0.780 112.9 49.3 -64.7 -30.6 6.3 -23.7 72.7 79 80 A G H S+ 0 0 3 -4,-2.9 5,-2.7 -5,-0.3 4,-0.3 0.817 109.5 46.0 -62.6 -33.7 9.6 -24.5 59.0 88 89 A D H ><5S+ 0 0 109 -4,-1.9 3,-1.3 -5,-0.2 -1,-0.2 0.910 108.0 55.7 -76.5 -43.5 7.1 -27.0 57.6 89 90 A D H 3<5S+ 0 0 92 -4,-1.7 -2,-0.2 1,-0.3 -1,-0.1 0.950 111.6 44.8 -50.6 -52.3 5.0 -24.3 56.0 90 91 A A T 3<5S- 0 0 9 -4,-2.5 -1,-0.3 2,-0.1 -2,-0.2 0.632 109.9-127.2 -64.1 -13.9 8.2 -23.2 54.2 91 92 A N T < 5 + 0 0 125 -3,-1.3 2,-0.3 -4,-0.3 -3,-0.2 0.989 68.0 126.7 52.7 57.0 9.0 -26.8 53.3 92 93 A L < - 0 0 15 -5,-2.7 -1,-0.3 -6,-0.1 -2,-0.1 -0.953 56.1-122.4-135.6 155.6 12.5 -26.3 54.8 93 94 A R > - 0 0 136 -2,-0.3 3,-2.2 -3,-0.1 4,-0.4 -0.641 25.2-113.4 -99.3 160.4 14.4 -28.2 57.5 94 95 A P G > S+ 0 0 29 0, 0.0 3,-1.1 0, 0.0 30,-0.4 0.826 118.1 61.7 -57.1 -29.1 15.8 -27.0 60.8 95 96 A S G 3 S+ 0 0 61 1,-0.2 28,-0.1 28,-0.2 27,-0.0 0.512 91.8 64.1 -77.4 -4.7 19.2 -27.7 59.2 96 97 A D G < S+ 0 0 36 -3,-2.2 62,-0.3 61,-0.0 -1,-0.2 0.618 80.0 111.8 -88.6 -10.3 18.6 -25.1 56.4 97 98 A I < + 0 0 0 -3,-1.1 27,-0.4 -4,-0.4 62,-0.2 -0.407 37.2 174.0 -76.0 131.8 18.5 -22.3 59.0 98 99 A D + 0 0 14 60,-3.7 30,-2.4 1,-0.3 2,-0.4 0.614 67.6 24.1-108.7 -21.4 21.4 -19.8 59.0 99 100 A M E -cd 128 159A 0 59,-1.2 61,-1.8 28,-0.2 2,-0.4 -0.996 58.1-167.0-149.2 139.2 20.2 -17.3 61.6 100 101 A I E -cd 129 160A 0 28,-3.3 30,-1.9 -2,-0.4 2,-0.4 -0.997 6.3-172.3-130.2 135.5 17.9 -17.4 64.5 101 102 A A E -cd 130 161A 0 59,-1.5 61,-1.7 -2,-0.4 2,-0.4 -0.957 9.7-152.0-127.3 146.5 16.5 -14.4 66.3 102 103 A T E -cd 131 162A 2 28,-1.7 30,-1.9 -2,-0.4 2,-0.5 -0.973 9.9-167.6-132.4 133.1 14.5 -14.5 69.5 103 104 A A E +cd 132 163A 2 59,-2.2 61,-2.5 -2,-0.4 2,-0.3 -0.973 28.1 137.0-119.5 113.5 11.9 -12.2 71.0 104 105 A T + 0 0 15 28,-1.0 31,-0.3 -2,-0.5 30,-0.2 -0.961 16.2 167.2-142.4 152.9 10.9 -12.6 74.5 105 106 A V + 0 0 10 59,-0.4 60,-0.1 -2,-0.3 28,-0.1 0.352 69.5 72.9-134.2 -5.1 10.3 -10.0 77.2 106 107 A T S S+ 0 0 6 58,-0.4 2,-0.3 1,-0.1 130,-0.1 0.438 98.2 28.1-103.2 -2.9 8.5 -12.1 79.8 107 108 A G S S- 0 0 2 -36,-0.1 2,-0.8 2,-0.1 -1,-0.1 -0.979 70.5-127.0-156.1 145.3 11.2 -14.3 81.3 108 109 A V + 0 0 3 -2,-0.3 2,-0.4 830,-0.1 830,-0.1 -0.855 33.3 169.5-105.8 109.5 15.0 -14.0 81.8 109 110 A A - 0 0 10 -2,-0.8 4,-0.2 828,-0.1 828,-0.1 -0.957 19.6-153.3-115.8 130.5 17.1 -16.8 80.4 110 111 A V S S+ 0 0 1 -2,-0.4 826,-1.8 826,-0.4 2,-0.2 -0.887 94.6 44.6-140.1 114.3 20.9 -17.0 80.0 111 112 A P S S- 0 0 0 0, 0.0 -1,-0.2 0, 0.0 731,-0.2 0.416 116.2-114.9 -61.3 150.3 21.7 -18.9 77.8 112 113 A S >> - 0 0 6 729,-1.5 4,-1.4 -2,-0.2 3,-0.8 0.003 19.0-108.0 -57.2 164.2 18.9 -17.3 75.6 113 114 A L H 3> S+ 0 0 3 1,-0.2 4,-1.9 2,-0.2 5,-0.2 0.848 117.5 65.0 -62.6 -36.5 15.9 -19.3 74.5 114 115 A D H 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.760 101.7 48.8 -61.0 -28.5 17.3 -19.4 70.9 115 116 A A H <> S+ 0 0 2 -3,-0.8 4,-1.3 2,-0.2 -1,-0.2 0.887 112.9 47.0 -74.0 -42.2 20.3 -21.4 72.2 116 117 A R H X S+ 0 0 34 -4,-1.4 4,-1.2 1,-0.2 -2,-0.2 0.717 116.6 45.5 -71.1 -21.9 17.9 -23.8 73.9 117 118 A I H X S+ 0 0 0 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.881 106.9 56.9 -84.2 -41.9 15.8 -23.9 70.8 118 119 A A H <>S+ 0 0 5 -4,-2.2 5,-2.4 1,-0.2 4,-0.3 0.769 111.7 45.0 -62.9 -25.8 18.8 -24.3 68.5 119 120 A G H ><5S+ 0 0 53 -4,-1.3 3,-0.7 3,-0.2 -1,-0.2 0.885 108.0 54.0 -82.8 -44.9 19.7 -27.5 70.5 120 121 A R H 3<5S+ 0 0 140 -4,-1.2 -2,-0.2 1,-0.2 -1,-0.1 0.742 117.9 38.6 -60.6 -25.3 16.2 -29.0 70.7 121 122 A L T 3<5S- 0 0 26 -4,-1.6 -1,-0.2 -27,-0.1 -2,-0.2 0.505 106.1-122.2-103.3 -6.4 15.9 -28.8 66.9 122 123 A G T < 5 + 0 0 50 -3,-0.7 -3,-0.2 -4,-0.3 2,-0.2 0.971 42.9 177.7 54.7 54.3 19.5 -29.7 65.9 123 124 A L < - 0 0 11 -5,-2.4 -28,-0.2 1,-0.1 -1,-0.1 -0.526 48.4 -73.1 -73.4 156.7 20.1 -26.5 64.0 124 125 A R > - 0 0 84 -30,-0.4 3,-2.8 -27,-0.4 -1,-0.1 -0.281 40.8-124.3 -58.0 137.5 23.6 -26.3 62.6 125 126 A P T 3 S+ 0 0 77 0, 0.0 801,-2.5 0, 0.0 -1,-0.2 0.635 111.2 55.0 -62.3 -11.7 26.2 -25.6 65.4 126 127 A D T 3 S+ 0 0 33 799,-0.2 798,-0.5 2,-0.1 -2,-0.1 0.221 76.1 133.1-105.5 14.5 27.3 -22.5 63.4 127 128 A V < - 0 0 1 -3,-2.8 2,-0.4 1,-0.1 -28,-0.2 -0.383 63.0-112.1 -62.1 140.9 23.9 -20.9 63.2 128 129 A R E -c 99 0A 27 -30,-2.4 -28,-3.3 796,-0.1 2,-0.4 -0.644 29.7-150.4 -81.6 125.3 23.9 -17.2 64.0 129 130 A R E +c 100 0A 9 -2,-0.4 -28,-0.2 -30,-0.2 -14,-0.0 -0.794 19.4 175.1-101.8 136.7 22.1 -16.3 67.2 130 131 A M E -c 101 0A 7 -30,-1.9 -28,-1.7 -2,-0.4 2,-0.1 -0.587 8.9-175.9-139.2 71.7 20.4 -12.9 67.8 131 132 A P E -c 102 0A 4 0, 0.0 2,-0.4 0, 0.0 709,-0.2 -0.476 6.8-166.3 -71.3 144.4 18.6 -12.9 71.1 132 133 A L E -c 103 0A 3 -30,-1.9 -28,-1.0 707,-0.2 2,-0.3 -0.988 4.1-167.2-135.2 134.9 16.7 -9.8 71.6 133 134 A F + 0 0 12 705,-1.4 -28,-0.1 -2,-0.4 707,-0.1 -0.794 59.7 6.3-170.8 136.2 15.2 -8.6 74.9 134 135 A G + 0 0 1 -2,-0.3 685,-0.6 -30,-0.2 -1,-0.2 0.297 65.8 129.9-117.9 115.9 13.4 -6.6 75.6 135 136 A L - 0 0 6 -31,-0.3 3,-0.3 1,-0.2 2,-0.2 0.784 56.6-148.4 -88.2 -27.7 12.0 -5.0 72.6 136 137 A G > - 0 0 3 1,-0.2 3,-2.1 203,-0.2 -1,-0.2 -0.568 55.2 -26.7 92.4-161.8 8.4 -5.4 73.9 137 138 A C T 3 S+ 0 0 12 1,-0.3 201,-0.3 201,-0.2 3,-0.3 0.355 131.3 71.8 -69.2 8.0 5.3 -5.9 71.7 138 139 A V T >> S+ 0 0 1 -3,-0.3 4,-2.7 199,-0.2 3,-0.5 0.604 75.3 88.0 -90.1 -10.3 7.2 -4.1 69.1 139 140 A A H <> S+ 0 0 4 -3,-2.1 4,-1.0 1,-0.3 -1,-0.2 0.576 76.3 58.9 -77.0 -11.6 9.4 -7.0 68.7 140 141 A G H 3> S+ 0 0 0 -3,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.896 115.6 34.9 -77.2 -44.3 7.4 -8.9 66.1 141 142 A A H <> S+ 0 0 0 -3,-0.5 4,-1.0 -4,-0.3 -2,-0.2 0.907 121.2 49.5 -71.7 -42.3 7.5 -6.1 63.6 142 143 A A H X S+ 0 0 3 -4,-2.7 4,-1.1 1,-0.2 -3,-0.2 0.785 110.6 50.0 -70.5 -28.2 11.1 -5.2 64.7 143 144 A G H X S+ 0 0 1 -4,-1.0 4,-2.1 2,-0.2 3,-0.4 0.906 106.3 53.4 -76.8 -44.1 12.3 -8.7 64.5 144 145 A V H X S+ 0 0 0 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.798 109.3 54.4 -55.5 -26.9 10.9 -9.2 61.0 145 146 A A H X S+ 0 0 0 -4,-1.0 4,-1.6 2,-0.2 -1,-0.2 0.787 104.2 49.7 -82.8 -31.5 12.9 -6.1 60.3 146 147 A R H X S+ 0 0 8 -4,-1.1 4,-2.3 -3,-0.4 -2,-0.2 0.821 107.1 58.5 -70.7 -32.8 16.2 -7.5 61.6 147 148 A L H >X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 3,-0.6 0.988 107.1 44.7 -57.1 -63.1 15.5 -10.5 59.4 148 149 A R H 3X S+ 0 0 2 -4,-1.7 4,-1.8 1,-0.2 -1,-0.2 0.900 112.9 53.9 -40.9 -48.2 15.4 -8.4 56.3 149 150 A D H 3< S+ 0 0 7 -4,-1.6 711,-0.2 2,-0.2 -1,-0.2 0.849 113.6 41.7 -63.7 -35.1 18.5 -6.6 57.6 150 151 A Y H X< S+ 0 0 6 -4,-2.3 3,-2.7 -3,-0.6 4,-0.3 0.986 116.3 44.7 -69.9 -64.5 20.3 -9.9 57.9 151 152 A L H >< S+ 0 0 1 -4,-2.7 3,-0.7 1,-0.3 48,-0.3 0.646 102.2 68.5 -59.1 -21.9 19.2 -11.6 54.7 152 153 A R T 3< S+ 0 0 21 -4,-1.8 -1,-0.3 -5,-0.3 -2,-0.1 0.565 104.0 43.4 -77.3 -9.6 19.9 -8.4 52.7 153 154 A G T < S+ 0 0 4 -3,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.327 125.9 37.3-107.3 1.5 23.6 -8.9 53.4 154 155 A A X + 0 0 9 -3,-0.7 3,-0.5 -4,-0.3 -1,-0.3 -0.753 63.2 176.0-156.4 95.9 23.1 -12.6 52.6 155 156 A P T 3 S+ 0 0 18 0, 0.0 46,-1.1 0, 0.0 47,-0.3 0.569 80.1 54.9 -80.0 -15.2 20.7 -13.4 49.8 156 157 A D T 3 S+ 0 0 66 44,-0.2 2,-0.1 45,-0.1 -5,-0.0 0.405 93.2 98.3 -94.2 -2.4 21.3 -17.2 49.8 157 158 A D < - 0 0 35 -3,-0.5 41,-2.2 -6,-0.2 2,-0.5 -0.315 65.1-133.9 -95.1 169.2 20.5 -17.7 53.5 158 159 A V E - E 0 197A 0 -62,-0.3 -60,-3.7 39,-0.2 -59,-1.2 -0.985 26.5-177.1-120.4 116.9 17.6 -18.8 55.6 159 160 A A E -dE 99 196A 0 37,-1.8 37,-2.5 -2,-0.5 2,-0.3 -0.858 3.0-168.8-112.3 150.7 16.7 -16.6 58.6 160 161 A V E -dE 100 195A 0 -61,-1.8 -59,-1.5 -2,-0.3 2,-0.4 -0.973 11.3-160.3-137.3 153.2 14.1 -17.1 61.3 161 162 A L E -dE 101 194A 0 33,-2.3 33,-2.6 -2,-0.3 2,-0.4 -0.974 9.6-172.4-125.6 139.1 12.5 -15.2 64.2 162 163 A V E -dE 102 193A 0 -61,-1.7 -59,-2.2 -2,-0.4 2,-0.4 -0.991 3.1-166.9-134.5 127.0 10.6 -16.9 67.0 163 164 A S E -dE 103 192A 0 29,-2.6 29,-2.1 -2,-0.4 2,-0.4 -0.946 5.3-177.3-120.4 135.4 8.7 -14.9 69.6 164 165 A V E + E 0 191A 0 -61,-2.5 2,-0.5 -2,-0.4 -58,-0.4 -0.980 2.1 178.3-138.9 119.1 7.5 -16.4 72.8 165 166 A E E + E 0 190A 0 25,-2.5 25,-1.9 -2,-0.4 2,-0.4 -0.976 11.7 176.4-132.9 122.7 5.5 -14.6 75.3 166 167 A L E > + E 0 189A 0 -2,-0.5 3,-0.9 23,-0.2 23,-0.2 -0.678 11.6 165.6-124.4 75.7 4.1 -16.1 78.5 167 168 A C G > + 0 0 14 21,-0.9 3,-1.7 -2,-0.4 4,-0.3 0.733 67.4 66.2 -68.3 -28.0 2.5 -13.1 80.3 168 169 A S G > S+ 0 0 18 1,-0.3 3,-1.5 2,-0.2 -1,-0.3 0.847 94.4 64.0 -63.6 -29.6 0.5 -15.1 82.8 169 170 A L G < S+ 0 0 6 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.2 0.414 85.0 68.9 -77.7 -0.2 3.8 -16.1 84.3 170 171 A T G X S+ 0 0 19 -3,-1.7 3,-2.4 1,-0.2 -1,-0.3 0.624 72.0 110.2 -83.3 -11.2 4.8 -12.7 85.3 171 172 A Y G X + 0 0 34 -3,-1.5 3,-1.6 -4,-0.3 -1,-0.2 0.568 52.3 75.3 -40.1 -30.7 2.0 -13.0 87.8 172 173 A P G 3 S+ 0 0 16 0, 0.0 -1,-0.3 0, 0.0 -108,-0.1 0.657 100.3 49.5 -59.7 -10.7 4.1 -13.2 90.9 173 174 A A G < S+ 0 0 2 -3,-2.4 2,-0.4 63,-0.3 -2,-0.2 0.447 83.5 108.2-108.9 1.9 4.6 -9.4 90.4 174 175 A V < + 0 0 41 -3,-1.6 63,-0.0 -4,-0.2 7,-0.0 -0.622 42.3 173.8 -77.9 132.0 0.9 -8.3 89.9 175 176 A K - 0 0 102 -2,-0.4 2,-2.6 2,-0.1 5,-0.2 -0.768 50.4 -75.3-123.0 177.3 -0.6 -6.4 92.8 176 177 A P S S+ 0 0 69 0, 0.0 2,-0.3 0, 0.0 3,-0.0 -0.326 86.1 123.8 -74.0 64.3 -4.0 -4.6 93.2 177 178 A T S > S- 0 0 45 -2,-2.6 4,-2.2 1,-0.1 5,-0.2 -0.883 72.0-117.4-124.2 155.0 -3.1 -1.6 91.0 178 179 A V H > S+ 0 0 92 -2,-0.3 4,-2.8 1,-0.2 5,-0.1 0.897 113.3 46.5 -60.3 -41.8 -4.9 -0.2 88.0 179 180 A S H > S+ 0 0 32 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.785 116.4 42.4 -77.3 -29.8 -1.9 -0.9 85.6 180 181 A S H > S+ 0 0 4 2,-0.2 4,-0.9 -5,-0.2 -1,-0.2 0.733 116.4 50.4 -80.8 -27.7 -1.2 -4.5 86.8 181 182 A L H X S+ 0 0 6 -4,-2.2 4,-0.8 2,-0.2 -2,-0.2 0.894 107.8 53.8 -72.7 -42.0 -5.0 -5.1 86.8 182 183 A V H >X S+ 0 0 46 -4,-2.8 3,-2.9 1,-0.2 4,-0.8 0.980 108.9 47.4 -51.6 -58.6 -5.1 -3.7 83.3 183 184 A G H 3X S+ 0 0 10 -4,-1.5 4,-1.6 1,-0.3 3,-0.4 0.760 105.1 61.6 -56.6 -28.0 -2.5 -6.1 82.1 184 185 A T H 3< S+ 0 0 19 -4,-0.9 -1,-0.3 1,-0.2 -2,-0.2 0.689 106.4 45.6 -69.0 -21.1 -4.4 -8.9 83.9 185 186 A A H << S+ 0 0 3 -3,-2.9 -1,-0.2 -4,-0.8 -2,-0.2 0.621 123.0 33.4 -92.2 -15.6 -7.4 -8.2 81.6 186 187 A L H < S+ 0 0 18 -4,-0.8 123,-2.2 -3,-0.4 2,-0.2 0.887 92.8 77.9-112.0 -63.3 -5.3 -8.0 78.4 187 188 A F B < +j 309 0C 31 -4,-1.6 123,-0.2 121,-0.2 2,-0.2 -0.397 47.6 172.9 -71.4 129.2 -2.3 -10.2 78.1 188 189 A G - 0 0 0 121,-2.0 -21,-0.9 -2,-0.2 2,-0.3 -0.502 31.9 -96.2-114.5-171.2 -2.5 -13.9 77.3 189 190 A D E + E 0 166A 0 -139,-1.9 -139,-0.4 -23,-0.2 2,-0.3 -0.789 58.1 102.2-110.4 155.7 0.1 -16.6 76.5 190 191 A G E - E 0 165A 0 -25,-1.9 -25,-2.5 -2,-0.3 2,-0.3 -0.949 41.0-131.0 157.9-176.5 1.4 -18.0 73.1 191 192 A A E -AE 9 164A 0 -182,-1.7 -182,-2.3 -2,-0.3 2,-0.3 -0.958 10.5-166.5-157.4 167.5 4.1 -17.9 70.5 192 193 A A E -AE 8 163A 0 -29,-2.1 -29,-2.6 -2,-0.3 2,-0.4 -0.985 7.5-147.8-161.6 159.1 4.8 -17.5 66.8 193 194 A A E -AE 7 162A 0 -186,-2.4 -186,-1.7 -2,-0.3 2,-0.4 -0.990 3.3-165.2-137.2 141.8 7.5 -18.1 64.1 194 195 A V E -AE 6 161A 0 -33,-2.6 -33,-2.3 -2,-0.4 2,-0.5 -0.993 2.5-167.1-127.0 124.5 8.5 -16.4 60.9 195 196 A V E +AE 5 160A 0 -190,-2.4 -191,-3.4 -2,-0.4 -190,-2.0 -0.955 12.9 179.6-106.9 125.5 10.9 -17.9 58.4 196 197 A A E -AE 3 159A 0 -37,-2.5 -37,-1.8 -2,-0.5 2,-0.3 -0.891 11.2-151.8-121.3 152.3 12.1 -15.5 55.7 197 198 A V E -AE 2 158A 0 -195,-2.9 -195,-2.9 -2,-0.3 -39,-0.2 -0.933 19.1-107.8-127.2 150.2 14.5 -16.3 52.9 198 199 A G >> - 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