==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-MAY-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 28-FEB-13 4JGA . COMPND 2 MOLECULE: 3-OXOACYL-[ACYL-CARRIER-PROTEIN] SYNTHASE 2; . SOURCE 2 ORGANISM_SCIENTIFIC: RICKETTSIA RICKETTSII; . AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (S . 844 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 26560.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 571 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 56 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 106 12.6 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 . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 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 . 2 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 . 39 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 83 9.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 238 28.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 1.9 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 2 6 2 0 0 4 2 0 0 2 4 4 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 10 2 4 0 0 2 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 . 4 2 4 0 0 0 0 8 0 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 2 0 0 0 0 0 0 0 2 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 7 A N 0 0 148 0, 0.0 2,-0.2 0, 0.0 186,-0.2 0.000 360.0 360.0 360.0 125.1 -4.7 10.3 -32.3 2 8 A K - 0 0 110 184,-2.8 2,-0.3 183,-0.2 186,-0.1 -0.603 360.0-119.8 -89.3 147.5 -3.6 10.7 -28.8 3 9 A R - 0 0 107 -2,-0.2 249,-2.4 182,-0.1 2,-0.5 -0.627 27.0-146.0 -82.7 146.5 -0.9 8.6 -27.2 4 10 A V E -AB 251 266A 2 262,-0.5 262,-2.5 -2,-0.3 2,-0.3 -0.965 16.3-175.8-126.3 123.8 -2.0 6.5 -24.2 5 11 A V E -AB 250 265A 0 245,-3.0 245,-2.6 -2,-0.5 2,-0.6 -0.734 27.8-117.6-118.5 161.4 0.2 5.7 -21.2 6 12 A I E +AB 249 264A 0 258,-2.4 257,-3.2 -2,-0.3 258,-0.6 -0.907 34.9 164.6-100.5 118.2 -0.3 3.6 -18.1 7 13 A T E + 0 0 0 241,-2.4 254,-0.3 -2,-0.6 2,-0.3 0.369 59.3 34.0-119.2 1.6 0.0 5.7 -14.9 8 14 A G E -A 248 0A 0 240,-1.1 240,-1.9 87,-0.1 2,-0.4 -0.961 56.2-161.9-159.2 143.1 -1.4 3.4 -12.1 9 15 A L E +A 247 0A 1 -2,-0.3 2,-0.3 81,-0.3 238,-0.2 -0.968 7.9 179.0-128.6 141.0 -1.6 -0.3 -11.2 10 16 A G E +A 246 0A 0 236,-1.8 236,-2.2 -2,-0.4 2,-0.4 -0.991 6.0 178.6-142.9 134.5 -3.9 -2.2 -8.8 11 17 A L E +A 245 0A 0 -2,-0.3 2,-0.4 234,-0.2 234,-0.2 -0.998 21.8 175.3-142.5 135.4 -4.0 -5.9 -8.0 12 18 A V E +A 244 0A 2 232,-2.6 232,-2.5 -2,-0.4 5,-0.2 -0.949 35.6 153.3-128.7 112.7 -5.9 -8.4 -5.8 13 19 A T B > -K 16 0B 1 3,-3.2 3,-1.8 -2,-0.4 40,-0.4 -0.859 61.4 -97.3-136.9 165.9 -4.7 -11.9 -6.7 14 20 A P T 3 S+ 0 0 9 0, 0.0 37,-0.2 0, 0.0 3,-0.1 0.591 124.9 45.2 -62.7 -9.2 -4.3 -15.3 -5.2 15 21 A V T 3 S+ 0 0 9 1,-0.3 10,-0.3 35,-0.1 2,-0.2 0.211 124.4 4.8-118.0 21.2 -0.7 -14.5 -4.4 16 22 A G B < -K 13 0B 13 -3,-1.8 -3,-3.2 9,-0.1 -1,-0.3 -0.771 51.0-132.0 167.7 149.0 -1.1 -11.0 -3.0 17 23 A L S S+ 0 0 51 -5,-0.2 2,-0.3 -2,-0.2 -6,-0.1 0.406 95.5 21.4 -90.7 -1.8 -3.5 -8.2 -1.8 18 24 A N S > S- 0 0 62 -8,-0.1 4,-1.9 1,-0.1 5,-0.2 -0.887 93.3 -89.3-150.4-178.8 -1.7 -5.5 -3.8 19 25 A V H > S+ 0 0 7 -2,-0.3 4,-2.7 -10,-0.2 5,-0.3 0.929 117.6 50.5 -65.3 -43.7 0.7 -5.1 -6.7 20 26 A N H > S+ 0 0 111 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.925 114.5 40.6 -68.3 -45.3 4.0 -5.4 -4.7 21 27 A S H > S+ 0 0 44 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.923 117.0 49.9 -68.7 -43.0 3.2 -8.6 -2.9 22 28 A S H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.928 113.5 45.4 -58.7 -47.2 1.5 -10.2 -5.9 23 29 A W H X S+ 0 0 11 -4,-2.7 4,-2.6 2,-0.2 5,-0.3 0.907 110.3 52.6 -71.3 -41.4 4.5 -9.4 -8.2 24 30 A K H X S+ 0 0 46 -4,-2.1 4,-2.2 -5,-0.3 -1,-0.2 0.938 113.1 46.1 -55.5 -47.1 7.2 -10.5 -5.8 25 31 A N H <>S+ 0 0 51 -4,-2.1 5,-2.8 -10,-0.3 4,-0.4 0.894 111.3 51.0 -66.1 -38.4 5.3 -13.8 -5.5 26 32 A I H ><5S+ 0 0 3 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.967 113.9 43.8 -58.1 -54.1 4.9 -14.2 -9.2 27 33 A V H 3<5S+ 0 0 29 -4,-2.6 366,-0.6 1,-0.3 -2,-0.2 0.861 110.8 55.8 -60.8 -38.0 8.5 -13.6 -9.9 28 34 A D T 3<5S- 0 0 117 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.2 0.492 116.5-111.7 -78.3 -2.0 9.6 -15.9 -7.0 29 35 A G T < 5 + 0 0 27 -3,-1.5 2,-0.2 -4,-0.4 -3,-0.2 0.740 61.2 157.4 81.0 24.0 7.6 -18.8 -8.4 30 36 A V < - 0 0 54 -5,-2.8 2,-0.4 -6,-0.2 -1,-0.3 -0.604 31.2-143.1 -82.8 141.8 5.0 -18.9 -5.6 31 37 A S - 0 0 13 -2,-0.2 316,-0.2 2,-0.1 315,-0.1 -0.836 12.2-164.5-104.1 142.1 1.6 -20.5 -6.4 32 38 A G + 0 0 2 314,-3.0 19,-1.3 -2,-0.4 2,-0.4 0.146 51.5 118.2-107.4 19.2 -1.7 -19.2 -5.1 33 39 A I E +L 50 0C 4 313,-0.4 17,-0.3 17,-0.2 2,-0.3 -0.735 37.9 155.6 -90.8 130.9 -3.8 -22.3 -5.9 34 40 A K E -L 49 0C 80 15,-3.1 15,-2.5 -2,-0.4 2,-0.2 -0.866 46.0 -70.9-146.1 172.6 -5.3 -24.1 -2.8 35 41 A T E -L 48 0C 74 -2,-0.3 2,-0.4 13,-0.2 13,-0.2 -0.510 50.7-116.7 -66.5 134.2 -8.1 -26.3 -1.6 36 42 A I + 0 0 8 11,-2.5 5,-0.2 -2,-0.2 -1,-0.1 -0.626 44.5 160.3 -71.4 128.0 -11.5 -24.7 -1.5 37 43 A T + 0 0 113 -2,-0.4 -1,-0.1 3,-0.1 4,-0.0 0.574 51.3 82.1-122.6 -19.3 -12.8 -24.5 2.0 38 44 A E S S+ 0 0 89 2,-0.1 2,-0.3 1,-0.0 -2,-0.0 0.655 103.7 19.0 -69.3 -15.5 -15.6 -21.8 2.1 39 45 A F S S- 0 0 43 164,-0.0 2,-0.4 165,-0.0 -1,-0.0 -0.970 96.0 -79.5-150.2 166.8 -18.2 -24.3 0.8 40 46 A D + 0 0 116 -2,-0.3 3,-0.2 1,-0.1 -3,-0.1 -0.512 39.7 170.3 -74.3 118.7 -18.8 -28.1 0.6 41 47 A T > + 0 0 21 -2,-0.4 3,-1.9 -5,-0.2 -1,-0.1 0.228 42.5 113.8-111.0 12.0 -16.9 -29.6 -2.4 42 48 A S T 3 S+ 0 0 86 1,-0.3 -1,-0.1 3,-0.0 -2,-0.0 0.793 86.1 40.0 -57.6 -27.4 -17.5 -33.3 -1.5 43 49 A K T 3 S+ 0 0 48 -3,-0.2 2,-0.5 3,-0.0 -1,-0.3 0.340 98.2 95.3-100.5 4.0 -19.7 -33.6 -4.7 44 50 A L < - 0 0 9 -3,-1.9 515,-0.1 1,-0.1 514,-0.1 -0.849 64.0-150.6-101.2 131.2 -17.5 -31.5 -6.9 45 51 A A S S+ 0 0 47 -2,-0.5 2,-0.5 513,-0.3 176,-0.2 0.740 90.0 56.8 -70.7 -25.6 -14.9 -33.2 -9.1 46 52 A C + 0 0 1 1,-0.1 172,-0.1 173,-0.1 165,-0.1 -0.952 60.0 170.4-107.2 126.9 -12.7 -30.1 -8.9 47 53 A K + 0 0 64 -2,-0.5 -11,-2.5 -5,-0.0 2,-0.3 0.194 50.5 73.6-121.6 12.7 -11.8 -29.1 -5.4 48 54 A I E +L 35 0C 3 -13,-0.2 192,-0.4 169,-0.2 2,-0.3 -0.848 46.5 162.8-132.8 162.2 -9.2 -26.4 -5.9 49 55 A A E -L 34 0C 0 -15,-2.5 -15,-3.1 -2,-0.3 2,-0.8 -0.971 47.1 -93.7-168.7 159.9 -8.9 -22.8 -7.0 50 56 A G E -Lm 33 241C 0 190,-2.6 192,-1.4 -2,-0.3 2,-0.4 -0.801 58.4-174.6 -79.3 107.9 -6.8 -19.7 -7.0 51 57 A L - 0 0 27 -19,-1.3 2,-0.2 -2,-0.8 -38,-0.1 -0.887 29.1-118.1-122.4 141.8 -8.1 -18.0 -3.9 52 58 A I - 0 0 6 -2,-0.4 2,-0.1 1,-0.1 7,-0.1 -0.516 46.0-100.8 -68.9 134.4 -7.6 -14.6 -2.3 53 59 A D + 0 0 58 -40,-0.4 7,-2.7 -2,-0.2 -1,-0.1 -0.344 43.3 174.8 -54.4 128.8 -6.2 -15.0 1.3 54 60 A N + 0 0 124 5,-0.3 -1,-0.1 -2,-0.1 5,-0.1 0.023 23.4 141.8-128.7 31.1 -9.0 -14.6 3.8 55 61 A S > - 0 0 53 1,-0.1 4,-1.4 2,-0.0 -2,-0.0 -0.314 61.9-114.5 -63.9 155.1 -7.2 -15.3 7.1 56 62 A E T 4 S+ 0 0 95 2,-0.1 -1,-0.1 1,-0.1 0, 0.0 0.926 110.3 34.1 -54.2 -50.7 -8.2 -13.2 10.2 57 63 A K T 4 S+ 0 0 91 1,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.977 134.6 15.7 -76.5 -60.9 -4.8 -11.6 10.4 58 64 A D T 4 S+ 0 0 63 2,-0.0 -2,-0.1 0, 0.0 -1,-0.1 0.442 98.7 119.4 -99.1 1.8 -3.4 -11.1 6.8 59 65 A G S < S- 0 0 0 -4,-1.4 -5,-0.3 1,-0.2 2,-0.1 0.003 73.3 -76.5 -76.5 171.1 -6.5 -11.6 4.8 60 66 A F + 0 0 41 -7,-2.7 2,-0.3 3,-0.0 -1,-0.2 -0.411 54.7 174.3 -62.4 130.1 -8.5 -9.4 2.4 61 67 A K > - 0 0 70 -2,-0.1 3,-1.4 1,-0.1 4,-0.3 -0.994 39.6-137.9-144.9 139.2 -10.6 -6.8 4.2 62 68 A L G >> S+ 0 0 18 -2,-0.3 3,-2.0 1,-0.3 4,-1.0 0.843 104.0 66.7 -58.1 -36.6 -12.8 -4.0 3.1 63 69 A E G 34 S+ 0 0 116 1,-0.3 -1,-0.3 2,-0.2 3,-0.1 0.747 86.1 70.2 -58.7 -30.3 -11.4 -1.9 5.9 64 70 A N G <4 S+ 0 0 111 -3,-1.4 -1,-0.3 1,-0.2 -2,-0.2 0.671 121.2 11.1 -62.6 -20.4 -7.9 -1.9 4.2 65 71 A F T <4 S+ 0 0 32 -3,-2.0 2,-0.4 -4,-0.3 -2,-0.2 0.299 113.7 80.6-142.0 8.6 -9.1 0.3 1.4 66 72 A T S < S- 0 0 12 -4,-1.0 -1,-0.1 -3,-0.1 5,-0.1 -0.989 75.1-119.2-132.0 126.3 -12.5 1.7 2.4 67 73 A Q >> - 0 0 136 -2,-0.4 3,-1.7 1,-0.1 4,-0.6 -0.296 35.6-108.7 -55.7 141.5 -13.3 4.6 4.7 68 74 A A G >4 S+ 0 0 81 1,-0.3 3,-1.0 2,-0.2 4,-0.5 0.829 116.4 54.5 -42.6 -46.6 -15.4 3.6 7.8 69 75 A D G 34 S+ 0 0 144 1,-0.2 4,-0.3 2,-0.1 -1,-0.3 0.760 109.8 47.0 -66.8 -23.7 -18.6 5.3 6.6 70 76 A D G <> S+ 0 0 43 -3,-1.7 4,-1.7 1,-0.1 -1,-0.2 0.449 87.6 87.0 -95.8 -4.1 -18.6 3.5 3.3 71 77 A I H S+ 0 0 102 -4,-0.5 4,-0.8 1,-0.2 -1,-0.2 0.935 110.7 42.4 -53.8 -53.7 -21.6 -1.0 5.2 73 79 A R H >4 S+ 0 0 68 -4,-0.3 3,-0.9 1,-0.2 4,-0.4 0.902 114.7 50.6 -60.2 -44.0 -22.8 -0.2 1.7 74 80 A L H >< S+ 0 0 7 -4,-1.7 3,-1.5 1,-0.2 -1,-0.2 0.869 102.2 62.1 -64.4 -35.0 -19.8 -1.9 0.0 75 81 A S H 3< S+ 0 0 54 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.742 96.4 59.8 -67.4 -19.0 -20.3 -5.0 2.1 76 82 A K T << S+ 0 0 78 -3,-0.9 -1,-0.3 -4,-0.8 -2,-0.2 0.641 91.7 89.1 -78.2 -18.8 -23.8 -5.6 0.5 77 83 A M S < S- 0 0 4 -3,-1.5 67,-0.1 -4,-0.4 68,-0.1 -0.367 91.8 -90.4 -78.8 158.4 -22.2 -5.8 -2.9 78 84 A D >> - 0 0 4 66,-1.7 3,-1.4 1,-0.1 4,-1.3 -0.351 39.2-110.7 -62.0 149.4 -21.0 -9.0 -4.5 79 85 A K H 3> S+ 0 0 80 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.767 115.6 67.9 -54.6 -30.6 -17.3 -9.9 -3.9 80 86 A F H 3> S+ 0 0 0 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.909 104.0 46.7 -57.9 -34.9 -16.4 -9.2 -7.5 81 87 A I H <> S+ 0 0 0 -3,-1.4 4,-3.0 63,-0.2 5,-0.3 0.889 109.3 53.3 -72.8 -38.3 -17.2 -5.6 -6.7 82 88 A H H X S+ 0 0 23 -4,-1.3 4,-2.1 2,-0.2 -2,-0.2 0.944 113.7 42.7 -59.5 -49.1 -15.2 -5.8 -3.4 83 89 A Y H X S+ 0 0 5 -4,-2.8 4,-2.6 2,-0.2 -2,-0.2 0.913 115.4 50.0 -64.2 -43.1 -12.1 -7.0 -5.4 84 90 A G H X S+ 0 0 0 -4,-2.2 4,-2.5 -5,-0.3 5,-0.2 0.910 111.4 47.3 -61.8 -47.0 -12.7 -4.5 -8.2 85 91 A V H X S+ 0 0 6 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.904 112.1 51.4 -65.7 -38.8 -13.0 -1.5 -5.9 86 92 A A H X S+ 0 0 10 -4,-2.1 4,-2.2 -5,-0.3 -2,-0.2 0.941 112.7 44.0 -62.9 -48.6 -9.9 -2.6 -4.0 87 93 A A H X S+ 0 0 0 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.907 115.3 48.8 -64.0 -40.0 -7.8 -2.9 -7.2 88 94 A A H X S+ 0 0 0 -4,-2.5 4,-3.1 2,-0.2 5,-0.2 0.886 108.3 54.1 -68.3 -36.7 -9.1 0.4 -8.5 89 95 A T H X S+ 0 0 4 -4,-2.4 4,-2.7 -5,-0.2 5,-0.2 0.955 110.6 46.3 -63.1 -47.1 -8.4 2.1 -5.2 90 96 A E H X S+ 0 0 46 -4,-2.2 4,-2.9 1,-0.2 -81,-0.3 0.928 115.0 47.3 -58.0 -47.6 -4.8 1.0 -5.4 91 97 A A H X S+ 0 0 0 -4,-2.5 4,-2.3 2,-0.2 -2,-0.2 0.930 113.0 47.4 -61.7 -47.2 -4.5 2.0 -9.1 92 98 A V H X>S+ 0 0 0 -4,-3.1 4,-1.0 2,-0.2 5,-0.8 0.954 115.2 45.1 -61.9 -48.8 -6.1 5.4 -8.6 93 99 A E H ><5S+ 0 0 132 -4,-2.7 3,-0.6 -5,-0.2 -2,-0.2 0.895 111.4 54.0 -61.7 -39.0 -3.9 6.1 -5.5 94 100 A D H 3<5S+ 0 0 64 -4,-2.9 -1,-0.2 -5,-0.2 167,-0.2 0.903 109.8 48.1 -60.8 -40.7 -0.8 4.8 -7.3 95 101 A S H 3<5S- 0 0 5 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.673 99.5-136.2 -74.5 -19.2 -1.5 7.2 -10.2 96 102 A G T <<5 + 0 0 49 -4,-1.0 2,-1.3 -3,-0.6 -3,-0.2 0.514 56.2 142.0 73.0 7.1 -2.0 10.3 -8.0 97 103 A W < + 0 0 23 -5,-0.8 -1,-0.2 1,-0.1 -2,-0.1 -0.636 6.5 138.7 -88.2 94.9 -5.0 11.2 -10.1 98 104 A L - 0 0 78 -2,-1.3 -1,-0.1 -3,-0.1 7,-0.1 -0.461 32.7-171.5-131.1 58.7 -7.5 12.5 -7.5 99 105 A P - 0 0 11 0, 0.0 -2,-0.0 0, 0.0 -3,-0.0 -0.210 18.4-173.1 -58.9 139.2 -9.0 15.6 -9.2 100 106 A D + 0 0 143 5,-0.0 2,-0.3 0, 0.0 59,-0.0 0.492 59.1 90.9 -98.9 -14.5 -11.2 17.9 -7.2 101 107 A D S > S- 0 0 74 1,-0.1 4,-2.1 4,-0.0 5,-0.2 -0.632 76.7-127.0 -98.5 150.5 -12.3 20.0 -10.1 102 108 A E H > S+ 0 0 125 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.904 104.1 51.8 -61.2 -49.2 -15.2 19.6 -12.4 103 109 A K H > S+ 0 0 69 1,-0.2 4,-1.0 2,-0.2 -1,-0.2 0.908 113.4 45.0 -56.5 -44.9 -13.5 19.7 -15.8 104 110 A S H 4 S+ 0 0 25 2,-0.2 -1,-0.2 1,-0.2 -2,-0.2 0.848 112.8 50.3 -68.4 -39.0 -11.0 17.0 -14.8 105 111 A R H >< S+ 0 0 77 -4,-2.1 56,-1.6 1,-0.2 3,-1.5 0.924 109.1 52.5 -65.6 -40.5 -13.7 14.8 -13.2 106 112 A D H 3< S+ 0 0 30 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.732 107.5 52.4 -67.2 -22.8 -15.8 15.0 -16.4 107 113 A R T 3< S+ 0 0 80 -4,-1.0 84,-2.2 -5,-0.2 85,-2.0 0.256 93.1 89.3 -96.5 9.4 -12.8 13.9 -18.5 108 114 A T E < +c 192 0A 0 -3,-1.5 54,-2.7 83,-0.2 85,-0.2 -0.947 56.5 171.2-111.6 118.2 -12.2 10.8 -16.3 109 115 A G E -c 193 0A 0 83,-2.5 85,-2.2 -2,-0.6 2,-0.3 -0.632 19.7-137.4-117.7 178.9 -14.1 7.7 -17.3 110 116 A L E -cd 194 164A 0 53,-2.8 55,-2.5 83,-0.2 2,-0.3 -0.999 16.2-178.2-141.1 141.7 -14.2 4.0 -16.4 111 117 A I E +cd 195 165A 4 83,-2.8 85,-2.1 -2,-0.3 2,-0.4 -0.818 27.4 159.0-136.4 94.1 -14.4 0.7 -18.3 112 118 A L E +c 196 0A 0 53,-1.6 39,-0.3 -2,-0.3 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4,-2.5 2,-0.2 5,-0.2 0.919 117.7 48.3 -69.7 -45.1 -27.6 -14.3 -7.6 123 129 A E H X S+ 0 0 5 -4,-2.8 4,-2.1 -5,-0.2 5,-0.2 0.961 117.2 40.8 -59.9 -54.7 -27.0 -17.9 -6.5 124 130 A D H X S+ 0 0 66 -4,-3.1 4,-2.5 1,-0.2 -1,-0.2 0.895 116.9 48.4 -61.0 -42.7 -27.4 -17.1 -2.8 125 131 A T H X S+ 0 0 20 -4,-2.3 4,-2.5 -5,-0.3 -1,-0.2 0.893 111.6 50.1 -71.6 -38.4 -30.3 -14.7 -3.2 126 132 A S H X S+ 0 0 1 -4,-2.5 4,-2.2 2,-0.2 -1,-0.2 0.900 113.5 45.2 -63.5 -43.7 -32.2 -17.1 -5.5 127 133 A I H X S+ 0 0 25 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.936 113.4 49.4 -67.6 -45.5 -31.8 -20.0 -3.1 128 134 A K H X S+ 0 0 114 -4,-2.5 4,-2.8 2,-0.2 5,-0.3 0.907 111.2 49.3 -63.2 -42.3 -32.7 -17.9 -0.1 129 135 A L H X S+ 0 0 18 -4,-2.5 4,-2.6 1,-0.2 6,-0.2 0.924 109.8 52.2 -61.1 -43.2 -35.9 -16.5 -1.8 130 136 A Y H < S+ 0 0 112 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.903 114.9 43.8 -56.5 -41.3 -36.8 -20.1 -2.8 131 137 A Q H < S+ 0 0 103 -4,-2.2 -2,-0.2 1,-0.1 -1,-0.2 0.907 119.6 37.2 -70.4 -50.1 -36.4 -21.0 0.9 132 138 A E H < S- 0 0 108 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.817 80.7-169.0 -78.9 -31.4 -38.2 -18.1 2.6 133 139 A N < + 0 0 93 -4,-2.6 -3,-0.1 -5,-0.3 -4,-0.1 0.875 44.4 123.0 42.1 53.5 -40.9 -17.9 -0.1 134 140 A N S S- 0 0 93 2,-0.3 -1,-0.1 -5,-0.2 3,-0.1 0.085 83.4-108.6-125.8 14.9 -42.1 -14.5 1.3 135 141 A G S S+ 0 0 10 -6,-0.2 2,-0.4 1,-0.2 333,-0.3 0.614 82.5 115.8 70.6 16.6 -41.7 -12.4 -1.9 136 142 A K + 0 0 137 -7,-0.1 2,-0.3 331,-0.1 -2,-0.3 -0.943 32.3 163.2-130.2 135.2 -38.8 -10.5 -0.3 137 143 A V - 0 0 20 494,-0.4 -11,-0.0 -2,-0.4 -12,-0.0 -0.860 53.4 -68.3-130.2 171.7 -35.1 -10.1 -1.0 138 144 A S > - 0 0 60 -2,-0.3 3,-1.7 1,-0.1 4,-0.3 -0.307 37.9-127.5 -56.3 141.3 -32.6 -7.5 0.2 139 145 A P T 3 S+ 0 0 78 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.776 111.4 58.6 -55.5 -27.3 -33.2 -4.0 -1.2 140 146 A F T 3> S+ 0 0 64 1,-0.2 4,-2.4 2,-0.1 5,-0.2 0.512 76.8 99.7 -83.0 -3.0 -29.5 -4.2 -2.2 141 147 A F H <> S+ 0 0 1 -3,-1.7 4,-1.2 2,-0.2 -1,-0.2 0.901 80.6 45.4 -53.6 -52.9 -29.9 -7.3 -4.5 142 148 A I H >> S+ 0 0 5 -3,-0.3 3,-1.4 -4,-0.3 4,-1.0 0.977 118.5 38.9 -61.3 -60.4 -30.1 -5.6 -7.9 143 149 A P H >4 S+ 0 0 3 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.878 113.3 58.0 -58.2 -33.8 -27.2 -3.2 -7.6 144 150 A A H 3< S+ 0 0 0 -4,-2.4 -66,-1.7 1,-0.2 -63,-0.2 0.745 112.5 41.1 -64.6 -23.2 -25.1 -5.8 -5.7 145 151 A S H << S+ 0 0 14 -3,-1.4 -27,-0.9 -4,-1.2 2,-0.4 0.491 89.6 105.5-100.9 -12.8 -25.5 -8.1 -8.7 146 152 A L X< - 0 0 8 -4,-1.0 3,-1.8 -3,-0.6 4,-0.3 -0.602 62.1-144.6 -83.9 128.4 -25.0 -5.7 -11.6 147 153 A I T > S+ 0 0 10 391,-0.4 3,-1.4 -2,-0.4 4,-0.5 0.879 98.7 57.4 -51.7 -39.9 -21.7 -5.8 -13.5 148 154 A N T 3> S+ 0 0 1 390,-0.3 4,-2.4 1,-0.3 -1,-0.3 0.560 83.2 81.5 -78.2 -3.6 -21.7 -2.1 -14.0 149 155 A L H <> S+ 0 0 0 -3,-1.8 4,-2.3 2,-0.2 -1,-0.3 0.617 82.7 64.7 -78.1 -8.3 -21.9 -1.3 -10.3 150 156 A L H <> S+ 0 0 0 -3,-1.4 4,-2.1 -4,-0.3 5,-0.3 0.970 108.4 39.2 -70.1 -53.1 -18.2 -1.8 -10.1 151 157 A S H > S+ 0 0 0 -4,-0.5 4,-2.6 -39,-0.3 -2,-0.2 0.912 115.7 56.9 -55.6 -43.1 -17.7 1.2 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-14.2 162 168 A G S S- 0 0 0 -54,-2.7 -53,-0.2 -57,-0.8 -55,-0.1 0.088 92.7 -23.1 -72.9-164.4 -16.9 10.8 -17.7 163 169 A P - 0 0 10 0, 0.0 -53,-2.8 0, 0.0 2,-0.6 -0.237 59.9-158.7 -49.4 131.0 -18.0 7.7 -19.6 164 170 A N E +d 110 0A 1 531,-0.4 2,-0.2 671,-0.2 -53,-0.2 -0.888 39.0 133.2-120.0 89.5 -19.3 5.1 -17.1 165 171 A Q E -d 111 0A 4 -55,-2.5 -53,-1.6 -2,-0.6 2,-0.3 -0.672 37.8-148.8-137.8 179.3 -19.0 1.8 -19.0 166 172 A T - 0 0 3 -55,-0.3 2,-0.4 -2,-0.2 -53,-0.2 -0.891 11.7-137.5-143.7 169.6 -17.9 -1.8 -18.9 167 173 A A - 0 0 1 -2,-0.3 -53,-0.5 29,-0.2 2,-0.3 -0.972 17.2-176.4-130.4 141.7 -16.6 -4.6 -21.1 168 174 A V + 0 0 0 -2,-0.4 -53,-0.1 -55,-0.2 3,-0.1 -0.852 25.8 139.2-141.0 97.9 -18.0 -8.1 -20.7 169 175 A T > - 0 0 1 1,-0.5 3,-2.6 -2,-0.3 4,-0.2 -0.297 58.6-118.3-142.4 51.2 -16.4 -10.7 -22.9 170 176 A A G > S- 0 0 3 -55,-0.3 3,-1.6 1,-0.3 -1,-0.5 -0.158 92.0 -0.7 50.3-128.7 -16.0 -13.8 -20.7 171 177 A C G 3 S+ 0 0 12 1,-0.3 184,-0.3 2,-0.1 -1,-0.3 0.522 136.3 55.2 -72.9 -2.0 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50.7 -61.5 -38.8 -10.4 2.4 -22.5 182 188 A M H X S+ 0 0 5 -4,-2.4 4,-3.2 1,-0.2 -2,-0.2 0.929 109.1 50.5 -62.2 -44.1 -7.2 3.1 -24.6 183 189 A R H X S+ 0 0 35 -4,-2.3 4,-2.2 1,-0.2 6,-0.2 0.882 105.5 57.3 -63.0 -38.8 -9.3 3.7 -27.7 184 190 A M H <>S+ 0 0 18 -4,-2.2 5,-2.1 2,-0.2 6,-0.6 0.908 114.0 37.9 -57.2 -43.8 -11.5 6.1 -25.7 185 191 A I H ><5S+ 0 0 1 -4,-1.7 3,-1.8 4,-0.2 -183,-0.2 0.918 111.7 59.5 -73.4 -44.3 -8.4 8.2 -24.9 186 192 A K H 3<5S+ 0 0 28 -4,-3.2 -184,-2.8 1,-0.3 -2,-0.2 0.859 109.7 43.2 -51.8 -41.7 -6.8 7.7 -28.3 187 193 A H T 3<5S- 0 0 33 -4,-2.2 -1,-0.3 -186,-0.2 -2,-0.2 0.292 119.4-106.3 -98.3 8.7 -9.8 9.3 -30.0 188 194 A G T < 5S+ 0 0 29 -3,-1.8 -3,-0.2 2,-0.3 -2,-0.1 0.514 83.1 119.9 93.8 7.9 -10.2 12.2 -27.6 189 195 A Y S S- 0 0 4 -2,-1.8 4,-3.1 1,-0.1 5,-0.4 -0.845 77.2 -96.7-130.4 169.5 -19.1 -20.8 -6.0 204 210 A P H > S+ 0 0 45 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.936 126.0 40.1 -57.2 -46.1 -20.9 -24.1 -6.0 205 211 A V H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.866 115.2 54.3 -74.8 -30.0 -22.8 -23.4 -9.2 206 212 A G H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.946 112.9 40.0 -64.1 -52.8 -19.7 -21.8 -10.8 207 213 A V H X S+ 0 0 2 -4,-3.1 4,-2.7 2,-0.2 5,-0.2 0.926 115.7 51.9 -64.0 -45.8 -17.4 -24.7 -10.2 208 214 A A H X S+ 0 0 1 -4,-2.4 4,-2.6 -5,-0.4 352,-0.4 0.919 108.7 54.1 -56.9 -40.3 -20.2 -27.2 -11.1 209 215 A G H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 356,-0.3 0.934 111.8 41.2 -57.3 -49.4 -20.7 -25.2 -14.3 210 216 A F H <>S+ 0 0 6 -4,-2.1 5,-2.5 1,-0.2 6,-0.6 0.850 113.0 53.9 -73.9 -32.7 -17.1 -25.4 -15.4 211 217 A V H ><5S+ 0 0 34 -4,-2.7 3,-1.9 3,-0.2 -1,-0.2 0.939 109.2 49.6 -61.5 -44.2 -16.8 -29.0 -14.4 212 218 A A H 3<5S+ 0 0 19 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.854 106.9 54.0 -69.0 -31.6 -19.9 -29.8 -16.6 213 219 A A T 3<5S- 0 0 17 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.419 112.7-125.1 -73.6 0.4 -18.3 -27.9 -19.5 214 220 A R T < 5S+ 0 0 196 -3,-1.9 -3,-0.2 -5,-0.1 -2,-0.1 0.778 74.9 126.5 56.9 33.0 -15.3 -30.2 -19.0 215 221 A A < + 0 0 13 -5,-2.5 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142 B K + 0 0 50 -7,-0.1 2,-0.3 -515,-0.1 -2,-0.2 -0.955 30.9 164.6-124.8 130.9 -23.9 -31.6 -11.4 560 143 B V - 0 0 22 -2,-0.4 -11,-0.0 -352,-0.4 -12,-0.0 -0.866 50.8 -69.8-127.4 172.0 -25.4 -29.0 -13.6 561 144 B S > - 0 0 56 -2,-0.3 3,-1.8 1,-0.1 4,-0.3 -0.295 36.5-127.2 -57.0 140.5 -26.0 -28.9 -17.4 562 145 B P T 3 S+ 0 0 62 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.775 112.2 58.2 -55.4 -26.0 -22.9 -28.8 -19.6 563 146 B F T 3> S+ 0 0 65 1,-0.2 4,-2.5 2,-0.1 5,-0.2 0.495 77.0 99.0 -82.3 -4.4 -24.6 -25.8 -21.2 564 147 B F H <> S+ 0 0 4 -3,-1.8 4,-1.0 2,-0.2 -1,-0.2 0.905 81.0 45.7 -55.3 -51.3 -24.9 -23.7 -18.0 565 148 B I H >> S+ 0 0 5 -4,-0.3 3,-1.5 -3,-0.3 4,-1.1 0.976 118.3 38.6 -61.1 -59.8 -21.9 -21.4 -18.4 566 149 B P H >4 S+ 0 0 3 0, 0.0 3,-0.6 0, 0.0 -1,-0.2 0.884 113.4 58.1 -60.6 -33.4 -22.4 -20.4 -22.0 567 150 B A H 3< S+ 0 0 0 -4,-2.5 -66,-1.7 1,-0.2 -63,-0.2 0.719 112.7 40.8 -62.9 -22.9 -26.1 -20.2 -21.5 568 151 B S H << S+ 0 0 11 -3,-1.5 -27,-1.0 -4,-1.0 2,-0.4 0.534 89.1 106.3-101.5 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0.933 112.4 45.4 -58.4 -47.2 -21.2 -14.3 -34.8 579 162 B I H <5S+ 0 0 29 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.902 109.6 56.2 -62.1 -42.5 -21.3 -18.1 -35.3 580 163 B K H <5S+ 0 0 64 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.901 123.9 20.9 -58.1 -44.8 -24.6 -17.8 -37.2 581 164 B Y H <5S- 0 0 28 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.428 103.3-114.0-108.9 1.2 -23.3 -15.4 -39.9 582 165 B G T <5 + 0 0 18 -4,-1.6 2,-0.5 -5,-0.2 -3,-0.2 0.712 51.0 168.3 71.0 19.2 -19.5 -15.9 -39.7 583 166 B F < + 0 0 0 -5,-0.9 -1,-0.2 -6,-0.4 -308,-0.2 -0.559 5.8 173.5 -72.9 118.2 -18.9 -12.3 -38.4 584 167 B S + 0 0 5 -56,-1.7 -311,-1.8 -2,-0.5 -55,-0.2 0.197 40.5 99.3-119.2 11.4 -15.3 -12.4 -37.3 585 168 B G S S- 0 0 0 -54,-2.6 -53,-0.2 -57,-0.8 -55,-0.1 0.061 92.7 -25.2 -74.2-165.3 -14.6 -8.8 -36.4 586 169 B P - 0 0 12 0, 0.0 -53,-2.7 0, 0.0 2,-0.6 -0.239 59.4-158.0 -49.8 132.1 -14.6 -7.5 -32.8 587 170 B N E +v 533 0I 0 -315,-0.3 2,-0.2 -175,-0.2 -53,-0.2 -0.874 39.2 134.4-119.5 91.0 -16.8 -9.7 -30.7 588 171 B Q E -v 534 0I 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