==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-JAN-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 04-NOV-10 2XWL . COMPND 2 MOLECULE: 2-C-METHYL-D-ERYTHRITOL 4-PHOSPHATE CYTIDYLYLTRAN . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM SMEGMATIS; . AUTHOR C.BJORKELID,T.BERGFORS,T.UNGE,T.A.JONES . 443 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 18924.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 302 68.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 44 9.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 11.7 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 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 0.9 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 . 27 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 12.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 111 25.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 2 1 3 2 0 1 1 3 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 4 4 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 . 4 8 2 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 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 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 A 0 0 62 0, 0.0 93,-1.8 0, 0.0 92,-0.5 0.000 360.0 360.0 360.0 160.3 -0.5 19.4 -4.0 2 3 A T E -a 94 0A 4 91,-0.2 44,-2.5 90,-0.2 45,-1.1 -0.993 360.0-162.7-133.5 130.6 -0.0 17.8 -0.6 3 4 A V E -ab 95 47A 0 91,-2.5 93,-2.5 -2,-0.4 2,-0.5 -0.933 12.9-146.6-109.3 135.9 2.7 15.5 0.8 4 5 A A E -ab 96 48A 0 43,-2.9 45,-2.9 -2,-0.4 2,-0.5 -0.906 4.7-157.9-100.5 128.1 2.2 13.5 4.0 5 6 A V E -ab 97 49A 0 91,-3.2 93,-2.9 -2,-0.5 45,-0.2 -0.928 10.7-164.7-100.7 124.8 5.2 12.9 6.2 6 7 A V E - b 0 50A 0 43,-3.3 45,-2.3 -2,-0.5 2,-0.6 -0.905 9.9-152.4-117.5 100.5 4.5 9.9 8.4 7 8 A P E + b 0 51A 15 0, 0.0 93,-1.8 0, 0.0 94,-0.3 -0.638 36.3 148.0 -70.6 116.1 6.9 9.4 11.4 8 9 A A + 0 0 7 43,-1.9 14,-0.3 -2,-0.6 24,-0.1 0.003 37.6 101.7-136.0 25.3 6.8 5.6 11.9 9 10 A A + 0 0 16 43,-0.3 43,-0.1 12,-0.1 65,-0.1 0.319 49.0 114.6-102.5 7.9 10.3 5.1 13.2 10 11 A G - 0 0 51 1,-0.1 12,-0.4 43,-0.1 11,-0.2 -0.274 68.1-125.3 -77.9 166.0 9.8 4.8 17.0 11 12 A S - 0 0 75 9,-0.2 8,-0.1 10,-0.1 -1,-0.1 0.552 31.0-131.3 -91.1 -7.5 10.5 1.7 19.0 12 13 A G >>> + 0 0 13 8,-0.2 3,-0.9 6,-0.1 4,-0.9 0.857 43.6 162.7 61.3 38.7 7.0 1.4 20.6 13 14 A E G >45S+ 0 0 162 1,-0.3 3,-0.9 2,-0.2 5,-0.1 0.912 72.7 48.0 -54.7 -46.7 8.4 1.0 24.1 14 15 A R G 345S+ 0 0 157 1,-0.2 -1,-0.3 2,-0.1 191,-0.1 0.668 101.7 63.9 -74.2 -15.4 5.1 1.8 25.8 15 16 A L G <45S- 0 0 8 -3,-0.9 -1,-0.2 191,-0.2 -2,-0.2 0.683 89.7-152.1 -82.4 -19.8 3.2 -0.6 23.6 16 17 A R T <<5 + 0 0 206 -3,-0.9 -3,-0.1 -4,-0.9 -2,-0.1 0.646 54.6 124.3 67.2 22.8 5.1 -3.5 25.1 17 18 A A S - 0 0 32 0, 0.0 3,-2.1 0, 0.0 4,-0.2 -0.372 48.6-121.9 -60.9 140.1 8.3 -1.2 16.6 21 22 A K G > S+ 0 0 30 1,-0.3 3,-1.6 -11,-0.2 10,-0.4 0.796 106.1 67.2 -59.5 -31.0 4.8 0.1 17.2 22 23 A A G 3 S+ 0 0 7 -12,-0.4 10,-2.6 1,-0.3 11,-0.3 0.732 103.0 48.7 -60.5 -19.3 4.2 0.9 13.5 23 24 A F G < S+ 0 0 33 -3,-2.1 -1,-0.3 7,-0.2 2,-0.3 0.351 82.7 107.6-110.6 5.9 4.3 -2.9 12.8 24 25 A V S < S- 0 0 11 -3,-1.6 7,-2.6 -4,-0.2 2,-0.2 -0.624 72.6-117.3 -74.1 142.8 1.9 -4.0 15.6 25 26 A T E -L 30 0B 56 5,-0.3 2,-0.4 -2,-0.3 -2,-0.1 -0.529 23.6-166.9 -92.6 153.0 -1.4 -5.1 14.1 26 27 A L E > S-L 29 0B 0 3,-2.6 3,-1.7 -2,-0.2 8,-0.0 -0.989 89.1 -10.4-133.4 118.6 -4.9 -3.8 14.6 27 28 A G T 3 S- 0 0 48 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.835 133.6 -55.6 54.3 31.4 -7.6 -6.1 13.2 28 29 A G T 3 S+ 0 0 60 1,-0.2 -1,-0.3 0, 0.0 -3,-0.1 0.410 121.1 101.5 87.1 0.7 -4.7 -8.1 11.7 29 30 A T E < S-L 26 0B 54 -3,-1.7 -3,-2.6 -5,-0.0 -1,-0.2 -0.953 79.5-105.2-121.0 132.6 -3.2 -5.1 9.7 30 31 A P E >> -L 25 0B 37 0, 0.0 4,-1.8 0, 0.0 3,-0.5 -0.234 27.2-118.6 -59.9 149.1 -0.1 -3.2 10.9 31 32 A L H 3> S+ 0 0 0 -7,-2.6 4,-2.4 -10,-0.4 5,-0.2 0.879 114.3 58.3 -52.3 -42.6 -0.8 0.3 12.4 32 33 A L H 3> S+ 0 0 0 -10,-2.6 4,-2.6 1,-0.2 -1,-0.3 0.910 103.8 50.8 -56.2 -44.1 1.3 1.8 9.6 33 34 A E H <> S+ 0 0 58 -3,-0.5 4,-2.6 -11,-0.3 -1,-0.2 0.886 109.0 51.6 -64.7 -37.2 -1.0 0.3 6.9 34 35 A H H X S+ 0 0 31 -4,-1.8 4,-2.2 2,-0.2 -1,-0.2 0.929 111.1 47.6 -59.8 -45.9 -4.0 1.7 8.7 35 36 A A H X S+ 0 0 2 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.908 113.4 47.7 -64.2 -41.4 -2.5 5.2 8.8 36 37 A L H X S+ 0 0 1 -4,-2.6 4,-2.8 -5,-0.2 -1,-0.2 0.906 109.6 53.4 -64.9 -41.3 -1.5 4.9 5.1 37 38 A S H X S+ 0 0 57 -4,-2.6 4,-3.0 2,-0.2 -2,-0.2 0.902 107.4 51.1 -61.4 -40.7 -5.0 3.7 4.2 38 39 A G H X S+ 0 0 11 -4,-2.2 4,-1.4 65,-0.2 -1,-0.2 0.925 111.4 48.4 -62.9 -44.0 -6.6 6.8 5.9 39 40 A L H X S+ 0 0 0 -4,-1.9 4,-0.5 2,-0.2 5,-0.4 0.938 114.5 44.3 -61.0 -47.2 -4.3 9.1 4.0 40 41 A R H >< S+ 0 0 120 -4,-2.8 3,-1.3 1,-0.2 -2,-0.2 0.913 111.6 54.2 -65.8 -40.4 -5.0 7.4 0.6 41 42 A A H 3< S+ 0 0 72 -4,-3.0 -1,-0.2 1,-0.3 -2,-0.2 0.741 94.5 69.5 -67.3 -23.1 -8.8 7.3 1.4 42 43 A S H 3< S- 0 0 18 -4,-1.4 -1,-0.3 -3,-0.3 -2,-0.2 0.785 91.4-146.5 -65.2 -27.4 -8.9 11.0 2.1 43 44 A G S << S+ 0 0 68 -3,-1.3 -3,-0.1 -4,-0.5 -1,-0.1 0.490 77.1 89.4 74.9 4.6 -8.3 11.7 -1.6 44 45 A V + 0 0 42 -5,-0.4 2,-0.5 -43,-0.0 -42,-0.1 0.305 61.1 93.7-115.2 6.4 -6.2 14.8 -0.9 45 46 A I + 0 0 28 -6,-0.4 -42,-0.2 -5,-0.2 -2,-0.1 -0.902 41.8 178.1-109.5 122.1 -2.7 13.3 -0.5 46 47 A D S S+ 0 0 92 -44,-2.5 2,-0.3 -2,-0.5 -43,-0.2 0.717 70.4 12.3 -91.0 -25.6 -0.5 13.3 -3.6 47 48 A R E -b 3 0A 74 -45,-1.1 -43,-2.9 2,-0.0 2,-0.4 -0.988 61.0-154.1-154.8 143.8 2.7 11.8 -2.0 48 49 A I E -bc 4 69A 6 20,-2.8 22,-2.7 -2,-0.3 2,-0.4 -0.986 2.7-167.5-125.0 136.3 3.6 10.0 1.2 49 50 A V E -bc 5 70A 0 -45,-2.9 -43,-3.3 -2,-0.4 2,-0.5 -0.995 11.6-164.6-118.5 124.7 7.0 9.8 2.9 50 51 A I E -bc 6 71A 0 20,-3.0 22,-2.8 -2,-0.4 2,-0.5 -0.945 9.5-152.2-113.5 124.6 7.4 7.3 5.7 51 52 A A E -bc 7 72A 0 -45,-2.3 -43,-1.9 -2,-0.5 22,-0.2 -0.852 24.1-178.8 -92.0 125.0 10.2 7.3 8.2 52 53 A V E - c 0 73A 0 20,-2.5 22,-2.8 -2,-0.5 -43,-0.3 -0.788 41.6 -74.0-118.6 163.3 10.9 3.8 9.5 53 54 A P > - 0 0 17 0, 0.0 3,-2.0 0, 0.0 4,-0.3 -0.373 52.1-118.9 -56.6 137.2 13.4 2.4 12.0 54 55 A P G > S+ 0 0 76 0, 0.0 3,-1.5 0, 0.0 4,-0.3 0.821 110.6 55.2 -51.9 -41.2 16.8 2.4 10.3 55 56 A A G 3 S+ 0 0 91 1,-0.3 4,-0.3 2,-0.1 3,-0.2 0.740 109.1 50.7 -63.9 -21.8 17.4 -1.4 10.4 56 57 A L G <> S+ 0 0 47 -3,-2.0 4,-2.6 1,-0.2 -1,-0.3 0.347 79.0 101.1 -98.9 6.7 14.0 -1.9 8.6 57 58 A T H <> S+ 0 0 10 -3,-1.5 4,-2.2 -4,-0.3 -1,-0.2 0.924 82.9 44.7 -60.2 -50.5 14.5 0.5 5.8 58 59 A D H > S+ 0 0 123 -4,-0.3 4,-1.2 1,-0.2 -1,-0.2 0.928 117.3 44.0 -64.1 -46.3 15.4 -2.0 3.1 59 60 A E H > S+ 0 0 122 -4,-0.3 4,-1.8 1,-0.2 -1,-0.2 0.869 113.1 53.6 -62.8 -38.0 12.6 -4.4 4.0 60 61 A S H X>S+ 0 0 5 -4,-2.6 4,-2.7 1,-0.2 5,-0.9 0.846 101.2 58.3 -68.6 -35.5 10.2 -1.5 4.3 61 62 A K H <5S+ 0 0 112 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.860 110.7 45.3 -58.6 -35.8 11.0 -0.3 0.8 62 63 A L H <5S+ 0 0 157 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.872 121.8 34.5 -74.8 -39.6 9.9 -3.7 -0.4 63 64 A V H <5S+ 0 0 108 -4,-1.8 -2,-0.2 1,-0.1 -3,-0.2 0.916 137.1 14.3 -84.5 -47.9 6.7 -4.0 1.6 64 65 A F T <5S+ 0 0 26 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.1 0.518 100.2 112.3-107.2 -10.6 5.4 -0.4 1.8 65 66 A G < + 0 0 33 -5,-0.9 2,-0.3 -4,-0.4 5,-0.2 -0.285 32.2 130.1 -77.1 152.6 7.4 1.3 -0.9 66 67 A G B > -D 69 0A 45 3,-2.0 3,-1.6 1,-0.1 5,-0.1 -0.976 65.0 -67.6-179.7 176.8 6.3 2.7 -4.2 67 68 A E T 3 S+ 0 0 173 1,-0.3 -1,-0.1 -2,-0.3 3,-0.1 0.919 132.5 23.3 -48.4 -59.2 6.2 5.6 -6.7 68 69 A D T 3 S+ 0 0 92 1,-0.2 -20,-2.8 -21,-0.1 2,-0.3 0.190 118.0 73.4 -94.1 19.6 4.2 8.0 -4.6 69 70 A S E < -cD 48 66A 9 -3,-1.6 -3,-2.0 -22,-0.2 2,-0.4 -0.771 66.4-173.5-140.7 85.4 5.2 6.2 -1.3 70 71 A V E -c 49 0A 40 -22,-2.7 -20,-3.0 -2,-0.3 2,-0.4 -0.693 11.0-151.5-100.4 131.4 8.8 6.9 -0.3 71 72 A I E +c 50 0A 9 -2,-0.4 2,-0.3 -22,-0.2 -20,-0.2 -0.833 17.0 177.6 -98.3 131.8 10.6 5.1 2.6 72 73 A V E -c 51 0A 26 -22,-2.8 -20,-2.5 -2,-0.4 2,-0.2 -0.950 36.3-102.7-125.0 153.5 13.4 6.9 4.5 73 74 A S E -c 52 0A 52 -2,-0.3 -64,-0.1 -22,-0.2 2,-0.1 -0.528 44.1-134.5 -65.2 137.2 15.4 5.8 7.5 74 75 A G - 0 0 7 -22,-2.8 2,-0.1 -2,-0.2 7,-0.1 -0.196 15.6-112.2 -88.5-174.7 14.2 7.5 10.6 75 76 A G - 0 0 16 2,-0.4 -1,-0.1 3,-0.1 6,-0.1 -0.415 32.8 -88.9-115.4-175.1 16.1 9.3 13.4 76 77 A V S S+ 0 0 132 -2,-0.1 2,-0.2 -66,-0.0 -2,-0.0 0.852 110.7 13.0 -65.3 -34.0 16.9 9.0 17.0 77 78 A D S > S- 0 0 52 -67,-0.1 4,-2.3 1,-0.0 -2,-0.4 -0.797 91.2 -93.8-135.2 174.1 13.8 10.9 18.0 78 79 A R H > S+ 0 0 35 -2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.872 121.4 56.3 -59.8 -40.4 10.5 12.0 16.3 79 80 A T H > S+ 0 0 11 99,-0.3 4,-2.5 1,-0.2 -1,-0.2 0.918 109.1 45.8 -60.8 -44.6 12.0 15.4 15.4 80 81 A E H > S+ 0 0 86 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.911 110.9 53.7 -64.2 -41.7 14.9 13.9 13.6 81 82 A S H X S+ 0 0 5 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.918 110.4 46.5 -59.0 -42.7 12.6 11.4 11.8 82 83 A V H X S+ 0 0 0 -4,-2.6 4,-2.4 2,-0.2 -2,-0.2 0.927 111.4 52.1 -65.6 -44.3 10.4 14.3 10.5 83 84 A A H X S+ 0 0 37 -4,-2.5 4,-0.9 1,-0.2 -2,-0.2 0.907 111.7 46.3 -56.7 -45.0 13.6 16.3 9.4 84 85 A L H >< S+ 0 0 44 -4,-2.6 3,-0.6 1,-0.2 4,-0.5 0.899 111.8 50.7 -64.6 -42.8 14.9 13.3 7.4 85 86 A A H >< S+ 0 0 0 -4,-2.2 3,-1.6 1,-0.2 4,-0.2 0.867 101.1 63.3 -64.4 -35.5 11.5 12.7 5.8 86 87 A L H >< S+ 0 0 7 -4,-2.4 3,-1.5 1,-0.3 4,-0.4 0.803 90.6 66.7 -60.3 -30.1 11.3 16.3 4.8 87 88 A E T << S+ 0 0 153 -4,-0.9 3,-0.3 -3,-0.6 -1,-0.3 0.800 107.3 41.4 -57.7 -28.7 14.3 15.8 2.6 88 89 A A T < S+ 0 0 22 -3,-1.6 -1,-0.3 -4,-0.5 -2,-0.2 0.348 85.8 100.8 -99.4 5.1 12.1 13.5 0.5 89 90 A A X - 0 0 1 -3,-1.5 3,-0.6 -4,-0.2 -1,-0.2 0.794 65.2-165.8 -66.0 -29.3 9.0 15.7 0.6 90 91 A G T 3 - 0 0 43 -4,-0.4 -1,-0.2 -3,-0.3 -87,-0.1 -0.454 45.7 -34.6 78.0-151.7 9.5 17.1 -2.9 91 92 A D T 3 S+ 0 0 159 -2,-0.1 -1,-0.2 -89,-0.0 72,-0.1 0.314 81.4 136.6 -97.1 7.7 7.7 20.2 -4.3 92 93 A A < - 0 0 12 -3,-0.6 -90,-0.2 1,-0.1 71,-0.1 -0.256 52.1-139.5 -57.7 140.4 4.2 19.9 -2.7 93 94 A E S S+ 0 0 92 -92,-0.5 70,-2.9 69,-0.1 2,-0.4 0.761 86.5 47.0 -73.2 -23.6 3.0 23.3 -1.5 94 95 A F E -aE 2 162A 9 -93,-1.8 -91,-2.5 68,-0.3 2,-0.4 -0.949 65.3-164.9-122.6 141.9 1.5 21.7 1.6 95 96 A V E -aE 3 161A 1 66,-2.6 66,-2.3 -2,-0.4 2,-0.5 -0.993 2.3-164.1-124.3 129.7 3.0 19.2 4.1 96 97 A L E -aE 4 160A 0 -93,-2.5 -91,-3.2 -2,-0.4 2,-0.6 -0.961 8.1-154.1-108.4 129.1 0.9 17.2 6.6 97 98 A V E +aE 5 159A 0 62,-3.0 62,-2.3 -2,-0.5 2,-0.5 -0.929 21.4 179.2-104.6 119.6 2.9 15.5 9.4 98 99 A H - 0 0 2 -93,-2.9 2,-0.2 -2,-0.6 -2,-0.0 -0.967 26.3-129.8-133.0 119.4 0.9 12.5 10.6 99 100 A D > - 0 0 20 -2,-0.5 3,-1.8 -93,-0.2 -91,-0.1 -0.456 9.4-144.0 -67.1 127.6 1.8 10.1 13.3 100 101 A A T 3 S+ 0 0 3 -93,-1.8 -65,-0.2 1,-0.3 -1,-0.2 0.819 99.5 69.1 -56.3 -29.0 1.5 6.4 12.3 101 102 A A T 3 S+ 0 0 12 -94,-0.3 103,-2.6 1,-0.2 2,-1.3 0.660 81.8 71.3 -65.9 -19.9 0.3 5.8 15.8 102 103 A R X + 0 0 11 -3,-1.8 3,-1.6 101,-0.2 -1,-0.2 -0.477 67.4 157.8 -91.4 62.7 -3.0 7.7 15.2 103 104 A A T 3 + 0 0 4 -2,-1.3 -65,-0.2 1,-0.3 -1,-0.2 0.720 61.3 50.8 -69.4 -26.3 -4.0 4.7 13.0 104 105 A L T 3 S+ 0 0 26 98,-0.4 -1,-0.3 96,-0.3 98,-0.1 0.226 72.2 143.4 -99.2 13.3 -7.8 5.2 13.1 105 106 A T < - 0 0 6 -3,-1.6 96,-0.1 96,-0.1 -3,-0.0 -0.301 55.8-117.5 -50.7 123.8 -7.7 8.9 12.1 106 107 A P >> - 0 0 22 0, 0.0 4,-1.3 0, 0.0 3,-1.1 -0.406 8.6-127.8 -67.9 141.5 -10.7 9.4 9.8 107 108 A P H 3> S+ 0 0 46 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.848 109.0 68.1 -51.8 -31.9 -10.0 10.4 6.2 108 109 A A H 3> S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 5,-0.1 0.879 97.6 50.1 -55.0 -40.6 -12.5 13.2 6.9 109 110 A L H <> S+ 0 0 0 -3,-1.1 4,-2.2 2,-0.2 -1,-0.2 0.927 108.9 50.9 -68.9 -41.7 -10.1 14.9 9.3 110 111 A I H X S+ 0 0 0 -4,-1.3 4,-2.3 1,-0.2 -2,-0.2 0.926 110.4 50.4 -58.0 -44.3 -7.3 14.7 6.8 111 112 A A H X S+ 0 0 35 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.855 108.8 51.5 -62.9 -37.1 -9.5 16.3 4.2 112 113 A R H X S+ 0 0 97 -4,-1.9 4,-1.9 2,-0.2 -1,-0.2 0.880 107.8 51.9 -69.6 -37.2 -10.5 19.1 6.6 113 114 A V H X S+ 0 0 0 -4,-2.2 4,-1.8 2,-0.2 -2,-0.2 0.951 112.0 45.8 -65.6 -46.5 -6.8 19.9 7.4 114 115 A V H X S+ 0 0 16 -4,-2.3 4,-2.7 1,-0.2 5,-0.2 0.921 110.0 55.5 -61.3 -40.8 -5.9 20.2 3.8 115 116 A A H X S+ 0 0 58 -4,-2.2 4,-2.0 1,-0.2 -1,-0.2 0.881 106.0 50.8 -60.5 -37.9 -9.0 22.3 3.1 116 117 A A H X>S+ 0 0 7 -4,-1.9 5,-1.9 2,-0.2 4,-0.8 0.869 110.7 48.9 -71.2 -34.8 -8.0 24.8 5.8 117 118 A L H ><5S+ 0 0 1 -4,-1.8 3,-1.0 2,-0.2 -2,-0.2 0.934 110.6 50.1 -63.6 -44.7 -4.5 25.1 4.2 118 119 A K H 3<5S+ 0 0 143 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.867 103.0 61.3 -66.0 -33.1 -6.0 25.6 0.8 119 120 A E H 3<5S- 0 0 151 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.769 131.7 -89.4 -59.9 -29.9 -8.3 28.4 2.2 120 121 A G T <<5S+ 0 0 50 -3,-1.0 -3,-0.2 -4,-0.8 2,-0.2 0.373 80.9 135.0 136.0 -6.4 -5.1 30.3 3.2 121 122 A H < - 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0 0 34 0, 0.0 3,-1.6 0, 0.0 4,-0.3 -0.075 44.0-133.1 -49.1 131.5 -29.9 9.4 33.2 243 22 B K G > S+ 0 0 28 1,-0.3 3,-1.3 -11,-0.2 10,-0.4 0.785 98.7 61.0 -60.3 -38.2 -26.3 8.4 32.5 244 23 B A G 3 S+ 0 0 8 -12,-0.4 10,-2.4 1,-0.3 11,-0.3 0.637 107.7 48.0 -67.3 -11.5 -25.4 6.8 35.9 245 24 B F G < S+ 0 0 27 -3,-1.6 -1,-0.3 7,-0.2 2,-0.2 0.421 83.6 109.3-110.7 -4.0 -28.2 4.3 35.4 246 25 B V S < S- 0 0 12 -3,-1.3 7,-1.8 -4,-0.3 8,-0.2 -0.566 76.7-110.3 -70.1 135.8 -27.2 3.3 31.9 247 26 B T E -X 252 0D 72 -2,-0.2 2,-0.4 5,-0.2 -1,-0.1 -0.436 30.2-173.0 -80.1 144.0 -25.9 -0.2 31.9 248 27 B L E > S-X 251 0D 0 3,-3.6 3,-1.2 -2,-0.2 8,-0.0 -0.990 83.7 -10.6-130.1 122.0 -22.3 -1.2 31.4 249 28 B G T 3 S- 0 0 40 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.888 134.5 -51.6 52.2 41.0 -21.7 -5.0 31.2 250 29 B G T 3 S+ 0 0 66 1,-0.1 -1,-0.3 0, 0.0 -3,-0.1 0.585 126.2 91.3 76.2 14.8 -25.3 -5.5 32.4 251 30 B T E < S-X 248 0D 48 -3,-1.2 -3,-3.6 -5,-0.1 -1,-0.1 -0.999 82.1-102.6-144.7 134.9 -24.8 -3.2 35.4 252 31 B P E >> -X 247 0D 33 0, 0.0 4,-1.4 0, 0.0 3,-1.0 -0.277 31.3-118.3 -58.8 143.4 -25.4 0.6 35.9 253 32 B L H 3> S+ 0 0 0 -7,-1.8 4,-2.6 -10,-0.4 5,-0.2 0.864 115.3 62.0 -46.4 -41.1 -22.3 2.9 35.9 254 33 B L H 3> S+ 0 0 0 -10,-2.4 4,-2.6 1,-0.2 -1,-0.3 0.905 100.4 50.8 -55.1 -44.4 -23.2 3.8 39.4 255 34 B E H <> S+ 0 0 66 -3,-1.0 4,-2.1 -11,-0.3 -1,-0.2 0.863 109.6 51.0 -64.8 -35.3 -22.8 0.2 40.6 256 35 B H H X S+ 0 0 32 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.919 111.2 48.4 -63.1 -44.5 -19.4 0.0 38.9 257 36 B A H X S+ 0 0 2 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.903 112.7 47.3 -64.8 -41.6 -18.4 3.2 40.7 258 37 B L H X S+ 0 0 0 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.886 109.2 54.9 -65.1 -38.3 -19.6 2.0 44.0 259 38 B S H X S+ 0 0 66 -4,-2.1 4,-2.7 2,-0.2 -2,-0.2 0.908 108.1 49.0 -62.5 -42.9 -17.8 -1.4 43.5 260 39 B G H X S+ 0 0 12 -4,-2.2 4,-1.7 65,-0.2 -1,-0.2 0.919 110.6 50.5 -61.8 -45.2 -14.5 0.5 43.0 261 40 B L H < S+ 0 0 0 -4,-2.0 5,-0.5 1,-0.2 6,-0.5 0.907 114.0 44.4 -59.4 -42.6 -15.0 2.5 46.1 262 41 B R H >< S+ 0 0 94 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.894 109.2 55.8 -71.6 -38.3 -15.8 -0.5 48.2 263 42 B A H 3< S+ 0 0 67 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.821 95.0 68.0 -62.4 -32.8 -12.9 -2.6 46.7 264 43 B S T 3< S- 0 0 19 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.793 91.6-147.3 -57.3 -29.5 -10.4 0.1 47.7 265 44 B G S < S+ 0 0 69 -3,-1.2 -1,-0.1 -4,-0.5 -3,-0.1 0.607 77.3 90.6 68.5 15.7 -11.1 -0.8 51.4 266 45 B V + 0 0 33 -5,-0.5 2,-0.6 1,-0.0 -42,-0.1 0.348 60.4 91.0-120.1 2.4 -10.5 2.9 52.4 267 46 B I - 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