==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 17-APR-09 2WGD . COMPND 2 MOLECULE: 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 1; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.R.LUCKNER,C.KISKER . 415 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16938.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 285 68.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 6.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 48 11.6 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 1 0.2 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 . 26 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 113 27.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.7 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 3 0 1 1 1 1 0 1 2 0 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 2 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 PARALLEL BRIDGES PER LADDER . 1 3 0 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 0 155 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 161.1 -0.2 5.0 16.5 2 3 A Q - 0 0 165 1,-0.1 7,-0.2 0, 0.0 5,-0.1 -0.421 360.0 -88.6 -72.1 150.5 -2.2 8.0 17.7 3 4 A P + 0 0 60 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.227 51.8 168.4 -61.6 146.1 -5.8 7.3 19.0 4 5 A S > - 0 0 11 1,-0.1 6,-1.6 293,-0.1 5,-1.1 -0.963 46.3-115.7-147.4 163.8 -8.7 7.3 16.5 5 6 A T T > 5S+ 0 0 20 291,-2.1 3,-1.3 260,-0.3 293,-0.2 0.938 116.7 50.6 -64.4 -46.5 -12.3 6.3 16.6 6 7 A A T 3 5S+ 0 0 73 291,-1.7 -1,-0.2 1,-0.3 292,-0.1 0.869 112.5 45.6 -59.4 -39.1 -11.7 3.6 13.9 7 8 A N T 3 5S- 0 0 79 -5,-0.1 -1,-0.3 290,-0.1 -2,-0.2 0.384 115.7-111.9 -88.4 6.0 -8.7 2.1 15.8 8 9 A G T < 5S+ 0 0 58 -3,-1.3 -3,-0.2 -4,-0.3 -2,-0.1 0.421 84.2 122.3 79.2 -2.3 -10.5 2.1 19.2 9 10 A G S > S- 0 0 97 1,-0.1 4,-2.5 -8,-0.1 3,-0.6 -0.910 73.3-151.2-107.4 117.1 -40.8 19.4 14.2 28 29 A I H 3> S+ 0 0 14 -2,-0.6 4,-2.5 1,-0.3 -1,-0.1 0.834 97.7 53.3 -57.5 -38.2 -37.4 18.2 12.9 29 30 A E H 3> S+ 0 0 71 2,-0.2 4,-2.2 1,-0.2 -1,-0.3 0.859 111.5 46.6 -66.4 -33.1 -38.9 15.3 11.0 30 31 A S H <> S+ 0 0 49 -3,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.836 110.0 52.7 -75.4 -36.5 -41.4 17.7 9.3 31 32 A T H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 -2,-0.2 0.964 111.1 48.9 -55.8 -49.1 -38.6 20.1 8.5 32 33 A W H X S+ 0 0 4 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.917 110.4 48.3 -59.5 -49.9 -36.8 17.1 6.9 33 34 A K H X S+ 0 0 135 -4,-2.2 4,-1.6 1,-0.2 -1,-0.2 0.910 113.0 50.4 -56.8 -43.1 -39.8 16.0 4.9 34 35 A G H <>S+ 0 0 2 -4,-2.5 5,-2.8 2,-0.2 -2,-0.2 0.887 108.1 50.5 -62.1 -43.6 -40.2 19.6 3.7 35 36 A L H ><5S+ 0 0 3 -4,-2.6 3,-1.7 1,-0.2 -2,-0.2 0.945 110.7 50.3 -58.2 -47.4 -36.6 20.0 2.6 36 37 A L H 3<5S+ 0 0 37 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.832 107.7 54.2 -60.4 -33.0 -37.0 16.7 0.7 37 38 A A T 3<5S- 0 0 73 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.392 121.3-109.4 -79.8 -0.2 -40.2 18.2 -0.9 38 39 A G T < 5 + 0 0 32 -3,-1.7 -3,-0.2 1,-0.2 -2,-0.1 0.660 63.3 159.1 82.0 17.4 -38.2 21.3 -2.1 39 40 A E < - 0 0 99 -5,-2.8 2,-0.4 -6,-0.1 -1,-0.2 -0.416 27.9-150.6 -75.1 149.6 -39.8 23.6 0.4 40 41 A S - 0 0 20 -2,-0.1 302,-0.2 2,-0.1 301,-0.1 -0.942 12.7-155.4-115.9 142.6 -38.2 26.9 1.4 41 42 A G + 0 0 1 300,-2.9 2,-0.5 -2,-0.4 21,-0.1 0.367 65.4 105.7 -89.9 4.8 -38.6 28.7 4.8 42 43 A I + 0 0 0 299,-0.3 19,-0.3 19,-0.1 2,-0.2 -0.751 42.1 152.8 -99.2 124.1 -37.7 32.1 3.3 43 44 A H E -K 60 0B 86 17,-2.5 17,-2.3 -2,-0.5 2,-0.2 -0.749 51.1 -64.5-135.2 177.7 -40.5 34.6 2.7 44 45 A A E -K 59 0B 62 -2,-0.2 2,-0.4 15,-0.2 15,-0.3 -0.507 56.6-116.4 -63.1 135.3 -41.1 38.4 2.5 45 46 A L - 0 0 17 13,-2.5 -1,-0.1 -2,-0.2 16,-0.0 -0.677 27.9-173.3 -77.6 126.7 -40.5 40.0 5.8 46 47 A E + 0 0 174 -2,-0.4 -1,-0.1 4,-0.1 5,-0.1 0.398 41.7 127.4 -98.6 1.6 -43.7 41.5 7.2 47 48 A D >> - 0 0 45 1,-0.1 3,-1.3 2,-0.1 4,-0.7 -0.287 63.6-133.3 -66.9 143.1 -41.9 43.2 10.1 48 49 A E H 3> S+ 0 0 155 1,-0.3 4,-2.7 2,-0.2 5,-0.2 0.749 101.1 70.8 -71.2 -23.2 -42.6 47.0 10.5 49 50 A F H 3> S+ 0 0 40 1,-0.2 4,-1.8 2,-0.2 -1,-0.3 0.743 91.4 61.7 -63.4 -22.1 -38.9 47.7 11.0 50 51 A V H <>>S+ 0 0 6 -3,-1.3 5,-1.8 2,-0.2 4,-0.9 0.965 111.7 34.3 -67.3 -50.9 -38.4 46.9 7.3 51 52 A T H <5S+ 0 0 108 -4,-0.7 -2,-0.2 2,-0.2 3,-0.2 0.884 115.0 59.1 -74.2 -37.8 -40.6 49.7 6.1 52 53 A K H <5S+ 0 0 151 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.915 121.7 25.1 -52.9 -47.1 -39.5 52.0 9.0 53 54 A W H <5S- 0 0 146 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.464 99.6-131.1 -97.4 -4.9 -35.9 51.8 7.9 54 55 A D T <5 - 0 0 121 -4,-0.9 -3,-0.2 -3,-0.2 -4,-0.1 0.932 36.2-156.4 47.6 52.1 -36.6 51.0 4.2 55 56 A L < - 0 0 19 -5,-1.8 -1,-0.1 -6,-0.3 152,-0.0 -0.264 21.6-134.9 -63.5 141.8 -34.1 48.2 4.6 56 57 A A S S+ 0 0 61 -3,-0.1 2,-0.5 1,-0.1 163,-0.2 0.852 96.7 64.9 -61.3 -35.6 -32.4 46.9 1.4 57 58 A V + 0 0 2 1,-0.1 -2,-0.1 161,-0.1 160,-0.1 -0.809 55.6 164.4 -93.4 123.3 -33.1 43.4 2.6 58 59 A K + 0 0 68 -2,-0.5 -13,-2.5 -4,-0.1 2,-0.3 0.021 51.6 76.9-128.2 25.2 -36.8 42.6 2.8 59 60 A I E +K 44 0B 3 -15,-0.3 179,-0.3 157,-0.2 2,-0.3 -0.909 44.6 121.7-137.4 157.2 -36.6 38.8 3.0 60 61 A G E -K 43 0B 3 -17,-2.3 -17,-2.5 -2,-0.3 2,-0.6 -0.900 52.6 -92.8 166.3 172.3 -35.9 36.1 5.6 61 62 A G B -l 239 0C 0 177,-2.4 179,-3.4 -2,-0.3 -19,-0.1 -0.860 29.8-167.6-115.8 99.9 -37.2 33.1 7.4 62 63 A H - 0 0 64 -2,-0.6 -2,-0.1 177,-0.2 -40,-0.0 -0.451 46.1 -83.1 -69.7 152.7 -38.9 33.6 10.7 63 64 A L - 0 0 12 1,-0.1 -40,-0.3 -2,-0.1 -1,-0.1 -0.339 32.7-132.7 -55.7 137.7 -39.5 30.4 12.7 64 65 A K S S+ 0 0 141 -42,-2.3 -1,-0.1 1,-0.3 -41,-0.1 0.908 102.1 32.2 -55.9 -43.9 -42.7 28.6 11.6 65 66 A D S S- 0 0 42 -43,-0.5 -1,-0.3 5,-0.0 5,-0.1 -0.927 95.6-131.0-119.6 102.8 -43.8 28.3 15.2 66 67 A P > - 0 0 76 0, 0.0 3,-1.3 0, 0.0 4,-0.3 -0.266 9.9-131.5 -60.5 138.8 -42.5 31.1 17.4 67 68 A V G > S+ 0 0 2 1,-0.2 3,-2.3 2,-0.2 4,-0.0 0.908 104.9 57.8 -48.5 -48.0 -40.7 30.1 20.6 68 69 A D G > S+ 0 0 53 1,-0.3 3,-1.3 2,-0.2 -1,-0.2 0.606 85.5 74.9 -73.2 -11.3 -42.8 32.5 22.7 69 70 A S G < S+ 0 0 74 -3,-1.3 -1,-0.3 1,-0.2 -2,-0.2 0.677 102.7 46.1 -65.9 -15.0 -46.1 31.0 21.6 70 71 A H G < S+ 0 0 89 -3,-2.3 2,-0.4 -4,-0.3 -1,-0.2 0.254 100.0 91.0-103.9 8.0 -44.9 28.3 24.1 71 72 A M < - 0 0 25 -3,-1.3 2,-0.1 4,-0.0 13,-0.0 -0.909 59.6-150.8-119.6 133.4 -43.8 30.7 26.8 72 73 A G > - 0 0 44 -2,-0.4 4,-2.4 1,-0.0 5,-0.2 -0.303 40.0 -89.4 -88.8 178.7 -45.8 32.0 29.8 73 74 A R H > S+ 0 0 201 1,-0.2 4,-1.1 2,-0.2 5,-0.1 0.842 123.1 53.7 -59.3 -39.1 -45.5 35.3 31.6 74 75 A L H >> S+ 0 0 110 2,-0.2 4,-1.6 1,-0.2 3,-0.8 0.961 112.4 42.1 -63.6 -53.2 -42.9 34.0 34.1 75 76 A D H 3> S+ 0 0 38 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.890 112.2 57.0 -59.9 -37.3 -40.6 32.7 31.5 76 77 A M H 3< S+ 0 0 67 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.721 114.5 37.5 -66.2 -24.5 -41.1 35.9 29.4 77 78 A R H << S+ 0 0 164 -4,-1.1 -1,-0.2 -3,-0.8 -2,-0.2 0.639 121.7 41.0 -99.9 -19.4 -40.0 38.1 32.3 78 79 A R H < S+ 0 0 126 -4,-1.6 2,-0.3 -3,-0.2 -2,-0.2 0.402 108.5 52.9-119.4 2.8 -37.2 35.9 33.8 79 80 A M S < S- 0 0 17 -4,-1.3 64,-0.1 -5,-0.2 2,-0.1 -0.980 74.0-120.5-136.2 148.5 -35.3 34.6 30.7 80 81 A S > - 0 0 6 -2,-0.3 4,-2.4 62,-0.2 5,-0.2 -0.301 41.8-100.2 -71.0 169.0 -33.7 36.0 27.6 81 82 A Y H > S+ 0 0 22 1,-0.2 4,-2.8 2,-0.2 5,-0.2 0.931 124.5 49.2 -60.5 -47.5 -35.0 34.8 24.2 82 83 A V H > S+ 0 0 5 34,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.820 110.0 53.1 -66.3 -27.5 -32.1 32.4 23.7 83 84 A Q H > S+ 0 0 7 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.903 109.7 47.9 -70.5 -42.3 -32.7 31.0 27.2 84 85 A R H X S+ 0 0 9 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.925 112.3 48.9 -60.2 -44.5 -36.4 30.5 26.3 85 86 A M H X S+ 0 0 1 -4,-2.8 4,-2.8 1,-0.2 5,-0.3 0.931 111.9 50.5 -60.5 -44.7 -35.5 28.8 23.0 86 87 A G H X S+ 0 0 0 -4,-2.2 4,-3.1 2,-0.2 5,-0.2 0.918 109.6 48.7 -59.2 -47.8 -33.0 26.6 25.0 87 88 A K H X S+ 0 0 74 -4,-2.5 4,-2.1 2,-0.2 5,-0.2 0.920 113.4 48.6 -55.6 -47.6 -35.6 25.6 27.6 88 89 A L H X S+ 0 0 25 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.959 116.9 39.5 -59.6 -53.5 -38.0 24.7 24.9 89 90 A L H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.865 112.2 56.8 -66.7 -40.4 -35.6 22.6 22.8 90 91 A G H X S+ 0 0 0 -4,-3.1 4,-2.2 -5,-0.3 -1,-0.2 0.926 111.2 43.5 -55.6 -46.2 -33.9 21.0 25.9 91 92 A G H X S+ 0 0 30 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.911 113.7 50.4 -68.5 -42.6 -37.3 19.7 27.0 92 93 A Q H X S+ 0 0 50 -4,-2.2 4,-2.0 -5,-0.2 -2,-0.2 0.912 112.1 48.1 -59.3 -44.7 -38.3 18.6 23.6 93 94 A L H X S+ 0 0 0 -4,-2.9 4,-1.6 2,-0.2 -2,-0.2 0.901 109.7 51.1 -63.7 -44.8 -35.0 16.7 23.1 94 95 A W H <>S+ 0 0 33 -4,-2.2 5,-2.6 -5,-0.2 3,-0.3 0.934 110.9 49.0 -61.5 -42.9 -35.2 15.0 26.5 95 96 A E H ><5S+ 0 0 145 -4,-2.2 3,-1.3 1,-0.2 -1,-0.2 0.881 109.7 52.1 -62.7 -38.8 -38.7 13.8 25.7 96 97 A S H 3<5S+ 0 0 80 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.771 104.3 57.0 -67.2 -27.5 -37.6 12.5 22.3 97 98 A A T 3<5S- 0 0 9 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.423 127.0-101.1 -81.6 -0.7 -34.8 10.6 24.0 98 99 A G T < 5 - 0 0 62 -3,-1.3 -3,-0.2 -4,-0.2 -2,-0.1 0.756 57.1 -84.1 83.8 27.4 -37.4 8.7 26.1 99 100 A S < - 0 0 69 -5,-2.6 -1,-0.2 -6,-0.2 -4,-0.1 0.841 66.3-158.1 43.6 54.2 -36.7 11.0 29.1 100 101 A P - 0 0 15 0, 0.0 2,-0.8 0, 0.0 -1,-0.1 -0.146 17.9-129.6 -69.8 154.3 -33.7 8.9 30.3 101 102 A E + 0 0 195 2,-0.0 2,-0.2 3,-0.0 -2,-0.0 -0.901 40.3 174.5-101.2 102.3 -32.4 8.8 33.8 102 103 A V - 0 0 27 -2,-0.8 5,-0.1 1,-0.0 3,-0.1 -0.633 42.8 -90.7-106.7 168.0 -28.7 9.4 33.4 103 104 A D > - 0 0 82 -2,-0.2 3,-2.6 1,-0.2 87,-0.2 -0.715 32.4-148.7 -77.5 113.8 -25.9 9.9 35.9 104 105 A P G > S+ 0 0 43 0, 0.0 56,-3.0 0, 0.0 3,-1.2 0.804 95.6 59.8 -54.1 -30.4 -25.8 13.7 36.4 105 106 A D G 3 S+ 0 0 103 1,-0.3 54,-0.1 55,-0.2 -2,-0.0 0.476 108.5 42.1 -80.6 -5.1 -22.0 13.5 37.0 106 107 A R G < S+ 0 0 72 -3,-2.6 84,-2.9 83,-0.1 85,-1.7 0.099 97.2 97.8-120.3 18.0 -21.4 11.9 33.6 107 108 A F E < -c 191 0A 1 -3,-1.2 54,-2.5 82,-0.2 2,-0.3 -0.948 50.6-176.5-119.4 115.0 -23.8 14.3 31.8 108 109 A A E -c 192 0A 0 83,-2.5 85,-2.3 -2,-0.5 2,-0.4 -0.758 13.8-155.4-108.8 155.4 -22.5 17.5 30.0 109 110 A V E +cd 193 163A 0 53,-2.5 55,-2.8 -2,-0.3 2,-0.4 -0.999 12.4 176.2-126.4 130.8 -24.2 20.4 28.1 110 111 A V E +cd 194 164A 0 83,-2.3 85,-1.8 -2,-0.4 2,-0.4 -0.936 9.1 169.6-135.8 112.1 -22.4 22.4 25.4 111 112 A V E -c 195 0A 2 53,-2.4 39,-0.3 -2,-0.4 85,-0.3 -0.971 14.8-157.6-133.1 120.3 -24.5 25.1 23.7 112 113 A G E -c 196 0A 0 83,-2.9 85,-2.0 -2,-0.4 2,-0.3 -0.422 6.7-171.7 -88.1 159.8 -23.2 27.7 21.4 113 114 A T E -c 197 0A 7 53,-0.9 55,-0.4 83,-0.2 56,-0.2 -0.959 11.2-156.3-141.6 167.8 -24.8 31.0 20.4 114 115 A G S S- 0 0 23 83,-0.6 55,-0.3 -2,-0.3 -1,-0.1 0.867 70.5 -31.4-104.7 -77.1 -23.8 33.6 17.8 115 116 A L S S+ 0 0 87 84,-0.0 3,-0.1 54,-0.0 83,-0.1 0.771 114.6 75.0-105.4 -56.3 -25.1 37.2 18.5 116 117 A G + 0 0 22 1,-0.3 -34,-0.3 2,-0.1 3,-0.3 0.326 67.0 87.4 -66.6 -3.2 -28.4 37.2 20.3 117 118 A G S S+ 0 0 13 1,-0.2 -1,-0.3 80,-0.1 31,-0.2 0.088 79.9 75.5 -71.6 23.0 -27.2 36.2 23.8 118 119 A A + 0 0 68 -3,-0.1 -1,-0.2 1,-0.1 -2,-0.1 -0.372 65.4 106.5-127.6 50.8 -26.8 40.1 24.1 119 120 A E + 0 0 84 -3,-0.3 3,-0.4 24,-0.3 4,-0.4 0.850 65.0 51.2-100.5 -44.8 -30.5 41.0 24.5 120 121 A R S > S+ 0 0 17 23,-0.5 4,-1.1 1,-0.2 24,-0.1 0.361 82.7 87.4 -91.6 2.4 -31.4 42.0 28.0 121 122 A I H > S+ 0 0 66 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.919 85.7 52.7 -69.9 -46.3 -28.7 44.7 28.8 122 123 A V H > S+ 0 0 95 -3,-0.4 4,-2.6 1,-0.2 -1,-0.2 0.898 106.2 54.0 -56.1 -44.0 -30.6 47.7 27.3 123 124 A E H > S+ 0 0 76 -4,-0.4 4,-2.5 1,-0.2 -1,-0.2 0.881 105.7 53.8 -62.4 -37.9 -33.7 47.0 29.4 124 125 A S H X S+ 0 0 19 -4,-1.1 4,-1.7 2,-0.2 -1,-0.2 0.933 108.4 48.8 -61.4 -50.8 -31.6 47.0 32.6 125 126 A Y H >X S+ 0 0 146 -4,-2.0 4,-2.9 2,-0.2 3,-0.7 0.967 110.3 52.4 -47.4 -57.2 -30.1 50.4 31.8 126 127 A D H 3X S+ 0 0 95 -4,-2.6 4,-2.0 1,-0.3 5,-0.2 0.908 107.0 51.0 -51.1 -50.6 -33.7 51.7 31.2 127 128 A L H 3X S+ 0 0 69 -4,-2.5 4,-2.0 1,-0.2 5,-0.3 0.855 114.4 46.3 -51.6 -37.2 -34.9 50.4 34.6 128 129 A M H < - 0 0 19 -4,-2.0 3,-2.6 -5,-0.3 4,-0.4 -0.226 52.0 -42.7 96.3 176.0 -32.2 54.0 39.8 133 134 A P G > S+ 0 0 94 0, 0.0 3,-0.9 0, 0.0 -1,-0.2 0.723 129.7 60.4 -54.7 -29.9 -29.9 51.0 40.7 134 135 A R G 3 S+ 0 0 221 -3,-0.3 -2,-0.1 1,-0.2 -6,-0.1 0.521 94.6 65.0 -77.0 -5.2 -32.5 49.4 43.0 135 136 A K G < S+ 0 0 119 -3,-2.6 2,-0.5 2,-0.1 -1,-0.2 0.528 78.6 97.8 -92.9 -8.8 -34.9 49.2 40.0 136 137 A V S < S- 0 0 42 -3,-0.9 -12,-0.1 -4,-0.4 -11,-0.0 -0.703 85.5-115.2 -74.1 126.8 -32.6 46.7 38.3 137 138 A S > - 0 0 45 -2,-0.5 3,-2.0 1,-0.1 4,-0.3 -0.302 5.5-128.9 -67.0 144.9 -33.9 43.2 39.0 138 139 A P T 3 S+ 0 0 127 0, 0.0 3,-0.3 0, 0.0 4,-0.3 0.643 112.2 63.7 -65.5 -9.5 -31.9 40.8 41.1 139 140 A L T 3> S+ 0 0 53 1,-0.2 4,-0.6 2,-0.1 3,-0.3 0.499 76.1 92.0 -85.3 -5.0 -32.6 38.5 38.1 140 141 A A H X> S+ 0 0 8 -3,-2.0 3,-1.5 1,-0.2 4,-1.2 0.894 78.5 56.7 -58.2 -43.8 -30.6 40.7 35.7 141 142 A V H >> S+ 0 0 102 -4,-0.3 4,-1.0 -3,-0.3 3,-0.5 0.893 105.4 51.0 -60.7 -41.0 -27.3 38.9 36.0 142 143 A Q H 34 S+ 0 0 115 -3,-0.3 -1,-0.3 -4,-0.3 -62,-0.2 0.608 114.3 45.0 -73.7 -8.4 -28.8 35.5 35.0 143 144 A M H << S+ 0 0 11 -3,-1.5 -23,-0.5 -4,-0.6 -24,-0.3 0.598 109.5 51.6-105.3 -16.7 -30.4 37.0 31.8 144 145 A I H << S+ 0 0 55 -4,-1.2 -2,-0.2 -3,-0.5 -23,-0.1 0.688 82.1 93.6-101.3 -19.2 -27.5 39.1 30.5 145 146 A M S >< S- 0 0 100 -4,-1.0 3,-2.0 1,-0.1 4,-0.2 -0.551 75.3-126.9 -85.0 144.0 -24.5 36.8 30.3 146 147 A P T 3 S+ 0 0 70 0, 0.0 3,-0.3 0, 0.0 4,-0.2 0.587 106.2 60.8 -68.2 -11.7 -23.8 35.0 27.1 147 148 A N T 3> S+ 0 0 80 1,-0.2 4,-2.5 2,-0.1 5,-0.2 0.291 74.3 106.4 -89.0 7.5 -23.7 31.5 28.7 148 149 A G H <> S+ 0 0 7 -3,-2.0 4,-2.4 1,-0.2 -1,-0.2 0.853 73.9 51.0 -60.4 -41.1 -27.3 31.9 29.9 149 150 A A H > S+ 0 0 6 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.939 112.4 44.6 -64.7 -49.4 -28.8 29.5 27.4 150 151 A A H > S+ 0 0 1 -39,-0.3 4,-2.9 -4,-0.2 5,-0.2 0.929 112.7 54.3 -58.6 -44.0 -26.4 26.6 28.2 151 152 A A H X S+ 0 0 43 -4,-2.5 4,-2.3 1,-0.2 5,-0.2 0.924 107.6 49.3 -55.1 -49.4 -26.9 27.4 31.9 152 153 A V H X S+ 0 0 29 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.930 113.3 46.1 -55.1 -47.5 -30.7 27.1 31.6 153 154 A I H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 5,-0.3 0.916 112.0 50.6 -67.6 -41.9 -30.4 23.7 29.8 154 155 A G H X>S+ 0 0 4 -4,-2.9 5,-2.0 2,-0.2 4,-1.8 0.893 114.7 43.7 -61.6 -40.7 -27.9 22.3 32.2 155 156 A L H <5S+ 0 0 150 -4,-2.3 -2,-0.2 -5,-0.2 -1,-0.2 0.929 114.0 51.1 -69.5 -43.7 -30.1 23.3 35.2 156 157 A Q H <5S+ 0 0 74 -4,-2.9 -2,-0.2 -5,-0.2 -1,-0.2 0.892 122.5 29.8 -57.2 -45.6 -33.2 22.0 33.5 157 158 A L H <5S- 0 0 28 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.643 109.1-115.5 -98.7 -15.6 -31.8 18.6 32.6 158 159 A G T <5 + 0 0 17 -4,-1.8 2,-0.7 -5,-0.3 -3,-0.2 0.920 44.5 174.1 84.3 50.0 -29.3 18.2 35.5 159 160 A A < + 0 0 10 -5,-2.0 3,-0.2 1,-0.1 -1,-0.2 -0.814 9.9 165.3 -95.6 117.0 -26.0 18.1 33.8 160 161 A R + 0 0 171 -56,-3.0 -52,-0.2 -2,-0.7 -55,-0.2 0.296 58.8 78.1-119.0 9.7 -23.0 18.1 36.2 161 162 A A S S- 0 0 14 -54,-2.5 -53,-0.2 -57,-0.4 -1,-0.2 -0.096 115.1 -47.6-105.1 32.0 -20.0 17.1 34.0 162 163 A G - 0 0 28 -3,-0.2 -53,-2.5 -55,-0.2 2,-0.4 0.150 41.3-143.9 110.6 135.6 -19.7 20.6 32.6 163 164 A V E +d 109 0A 59 -55,-0.2 2,-0.3 -3,-0.1 -53,-0.2 -0.966 34.5 179.0-129.0 107.1 -21.9 23.3 31.0 164 165 A M E -d 110 0A 65 -55,-2.8 -53,-2.4 -2,-0.4 16,-0.0 -0.829 23.5-165.7-124.0 152.2 -20.0 25.1 28.3 165 166 A T - 0 0 41 -2,-0.3 2,-0.3 -55,-0.2 -53,-0.2 -0.907 8.7-167.8-137.0 102.7 -20.6 27.9 25.7 166 167 A P - 0 0 13 0, 0.0 -53,-0.9 0, 0.0 2,-0.5 -0.725 6.1-157.9 -85.7 142.5 -18.3 28.4 22.8 167 168 A V + 0 0 95 -2,-0.3 -53,-0.1 -55,-0.2 3,-0.1 -0.985 36.1 137.8-122.4 120.4 -18.6 31.6 20.7 168 169 A S > - 0 0 3 -2,-0.5 3,-2.3 1,-0.5 234,-0.2 -0.278 60.3-119.5-151.6 47.9 -17.3 31.5 17.2 169 170 A A G > S+ 0 0 31 -55,-0.3 3,-2.1 1,-0.3 -1,-0.5 -0.153 93.4 7.6 46.0-124.8 -20.0 33.4 15.3 170 171 A C G 3 S+ 0 0 0 1,-0.3 180,-0.6 2,-0.1 3,-0.3 0.699 132.9 53.1 -60.9 -24.5 -21.5 31.1 12.6 171 172 A S G <> S+ 0 0 0 -3,-2.3 4,-3.1 1,-0.2 -1,-0.3 0.382 76.2 103.8 -94.4 8.0 -19.6 28.0 13.8 172 173 A S H <> S+ 0 0 0 -3,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.854 80.6 48.4 -57.8 -42.6 -20.7 28.2 17.4 173 174 A G H > S+ 0 0 0 174,-0.4 4,-1.4 -3,-0.3 -1,-0.2 0.885 115.9 42.8 -69.0 -41.0 -23.3 25.4 17.1 174 175 A S H > S+ 0 0 0 -4,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.904 111.9 54.2 -67.3 -44.6 -20.9 23.0 15.4 175 176 A E H X S+ 0 0 31 -4,-3.1 4,-2.5 1,-0.2 -2,-0.2 0.899 104.6 56.1 -58.0 -39.4 -18.1 24.0 17.8 176 177 A A H X S+ 0 0 0 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.927 107.8 47.0 -56.7 -47.1 -20.4 23.1 20.7 177 178 A I H X S+ 0 0 0 -4,-1.4 4,-2.4 1,-0.2 -2,-0.2 0.913 110.5 54.9 -61.1 -40.3 -20.9 19.6 19.3 178 179 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.922 110.1 44.4 -54.7 -48.3 -17.1 19.4 18.8 179 180 A H H X S+ 0 0 48 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.832 110.5 54.5 -72.3 -33.7 -16.4 20.2 22.5 180 181 A A H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.902 108.2 50.0 -61.9 -42.7 -19.1 17.8 23.6 181 182 A W H X S+ 0 0 5 -4,-2.4 4,-3.2 1,-0.2 5,-0.2 0.952 112.0 47.9 -61.3 -48.0 -17.4 15.0 21.6 182 183 A R H X S+ 0 0 102 -4,-2.3 4,-2.3 1,-0.2 6,-0.3 0.891 107.0 56.5 -55.2 -45.3 -14.1 15.9 23.2 183 184 A Q H <>S+ 0 0 38 -4,-2.4 5,-1.8 1,-0.2 6,-1.1 0.880 114.3 40.2 -56.7 -37.6 -15.7 16.0 26.7 184 185 A I H ><5S+ 0 0 3 -4,-1.8 3,-1.5 4,-0.2 -2,-0.2 0.941 115.0 48.1 -78.1 -48.4 -16.8 12.4 26.1 185 186 A V H 3<5S+ 0 0 18 -4,-3.2 -2,-0.2 1,-0.3 -3,-0.2 0.761 108.3 55.4 -70.7 -23.6 -13.7 11.0 24.3 186 187 A M T 3<5S- 0 0 147 -4,-2.3 -1,-0.3 -5,-0.2 -2,-0.2 0.535 120.7-109.8 -81.1 -6.4 -11.4 12.4 27.0 187 188 A G T < 5S+ 0 0 42 -3,-1.5 -3,-0.2 2,-0.3 -2,-0.1 0.530 87.4 115.3 95.7 8.0 -13.4 10.5 29.6 188 189 A D S - 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