==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE 29-MAR-08 3COZ . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.CIULLI,D.Y.CHIRGADZE,T.L.BLUNDELL,C.ABELL . 568 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23219.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 395 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 53 9.3 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 . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.4 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 0.4 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 . 42 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 71 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 29.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.1 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 3 0 1 0 0 0 1 3 0 7 0 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 2 4 0 2 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 PARALLEL BRIDGES PER LADDER . 3 0 1 0 0 0 0 2 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 I 0 0 148 0, 0.0 2,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 167.2 -5.1 22.2 20.6 2 4 A P - 0 0 27 0, 0.0 2,-0.2 0, 0.0 0, 0.0 -0.368 360.0 -82.1 -78.8 170.7 -2.8 24.5 18.6 3 5 A A - 0 0 66 -2,-0.1 2,-0.4 2,-0.0 18,-0.1 -0.463 38.1-168.6 -73.7 141.3 -4.0 26.4 15.5 4 6 A F - 0 0 40 -2,-0.2 94,-0.1 17,-0.0 5,-0.0 -0.965 4.4-162.7-129.4 118.6 -4.3 24.8 12.1 5 7 A H > - 0 0 100 -2,-0.4 3,-1.4 92,-0.2 -2,-0.0 -0.869 20.7-135.0 -98.4 107.7 -4.9 27.0 9.0 6 8 A P T 3 S+ 0 0 93 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.226 87.1 20.9 -61.5 149.9 -6.1 24.9 6.1 7 9 A G T 3 S+ 0 0 74 1,-0.2 2,-0.3 88,-0.1 89,-0.1 0.561 112.0 93.3 69.1 10.8 -4.5 25.6 2.7 8 10 A E S < S- 0 0 115 -3,-1.4 2,-0.7 89,-0.1 -1,-0.2 -0.870 86.3-101.2-126.4 157.2 -1.6 27.2 4.5 9 11 A L - 0 0 19 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.764 36.4-165.6 -84.2 118.2 1.8 25.8 5.7 10 12 A N E -a 98 0A 11 87,-2.3 89,-2.7 -2,-0.7 2,-0.6 -0.912 3.0-157.9-102.9 121.4 1.6 25.2 9.4 11 13 A V E -a 99 0A 63 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.910 12.1-178.7-106.1 120.4 5.0 24.6 11.1 12 14 A Y E +a 100 0A 16 87,-2.8 89,-2.8 -2,-0.6 -2,-0.0 -0.977 17.0 176.0-119.4 134.4 5.1 22.7 14.5 13 15 A S + 0 0 62 -2,-0.4 90,-0.3 87,-0.2 -1,-0.1 0.767 62.2 79.9 -98.0 -39.3 8.1 22.0 16.6 14 16 A A S > S- 0 0 40 1,-0.1 4,-1.8 88,-0.1 5,-0.3 -0.533 70.6-143.6 -75.2 129.6 6.5 20.3 19.7 15 17 A P H > S+ 0 0 21 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.937 102.9 56.2 -54.1 -44.9 5.6 16.6 19.2 16 18 A G H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.855 106.4 52.2 -53.4 -40.3 2.4 17.2 21.4 17 19 A D H > S+ 0 0 63 2,-0.2 4,-2.6 -3,-0.2 5,-0.2 0.946 111.9 41.0 -60.6 -56.8 1.3 20.0 19.0 18 20 A V H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.845 114.9 55.4 -66.0 -29.2 1.6 18.0 15.7 19 21 A A H X S+ 0 0 28 -4,-2.3 4,-2.4 -5,-0.3 -2,-0.2 0.935 110.7 42.9 -66.1 -48.1 0.0 15.0 17.6 20 22 A D H X S+ 0 0 66 -4,-2.4 4,-2.8 2,-0.2 -2,-0.2 0.917 115.8 48.5 -64.3 -45.1 -3.0 17.0 18.7 21 23 A V H X S+ 0 0 2 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.889 113.6 47.0 -61.8 -44.1 -3.4 18.7 15.3 22 24 A S H X S+ 0 0 1 -4,-2.4 4,-2.2 -5,-0.2 -2,-0.2 0.898 112.6 49.2 -63.3 -45.0 -3.1 15.3 13.5 23 25 A R H X S+ 0 0 100 -4,-2.4 4,-1.6 2,-0.2 -2,-0.2 0.944 111.8 49.4 -59.5 -51.9 -5.6 13.6 15.9 24 26 A A H >X S+ 0 0 25 -4,-2.8 4,-1.3 1,-0.2 3,-0.7 0.952 111.8 48.3 -51.4 -54.8 -8.1 16.5 15.4 25 27 A L H 3<>S+ 0 0 15 -4,-2.6 5,-1.2 1,-0.3 -1,-0.2 0.842 106.7 56.2 -57.7 -37.8 -7.8 16.3 11.6 26 28 A R H ><5S+ 0 0 74 -4,-2.2 3,-1.1 1,-0.2 -1,-0.3 0.858 105.8 51.4 -64.2 -34.6 -8.2 12.6 11.6 27 29 A L H <<5S+ 0 0 116 -4,-1.6 -1,-0.2 -3,-0.7 -2,-0.2 0.769 102.7 59.9 -73.5 -25.9 -11.5 13.0 13.4 28 30 A T T 3<5S- 0 0 96 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.230 123.4-105.8 -83.6 13.6 -12.6 15.5 10.8 29 31 A G T < 5S+ 0 0 60 -3,-1.1 -3,-0.2 1,-0.3 -2,-0.1 0.165 76.5 134.5 88.3 -20.2 -12.3 12.8 8.1 30 32 A R < - 0 0 60 -5,-1.2 2,-0.4 1,-0.1 -1,-0.3 -0.397 54.8-128.7 -63.1 137.8 -9.0 14.0 6.5 31 33 A R E -b 58 0A 89 26,-1.3 28,-2.7 25,-0.2 2,-0.5 -0.803 21.2-131.9 -90.8 133.3 -6.5 11.2 5.9 32 34 A V E -b 59 0A 1 -2,-0.4 119,-2.5 26,-0.2 120,-1.3 -0.725 18.9-164.9 -96.4 123.7 -3.1 12.0 7.3 33 35 A M E -bc 60 152A 0 26,-3.4 28,-3.2 -2,-0.5 2,-0.5 -0.860 5.0-155.4-105.5 135.7 -0.0 11.4 5.1 34 36 A L E -bc 61 153A 0 118,-2.3 120,-2.4 -2,-0.4 28,-0.2 -0.963 12.9-178.2-118.3 126.9 3.5 11.4 6.5 35 37 A V E -b 62 0A 0 26,-3.0 28,-1.6 -2,-0.5 2,-0.4 -0.899 16.3-156.9-115.5 95.3 6.7 12.1 4.5 36 38 A P E +b 63 0A 0 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.653 24.2 161.8 -77.7 126.8 9.7 11.7 6.8 37 39 A T E -b 64 0A 2 26,-2.2 28,-1.4 -2,-0.4 3,-0.1 -0.904 46.7-139.0-134.8 165.8 12.8 13.7 5.6 38 40 A M - 0 0 12 1,-0.4 26,-0.1 -2,-0.3 28,-0.1 0.082 59.2-116.8-104.9 18.1 16.1 15.0 6.9 39 41 A G S S+ 0 0 1 24,-0.3 -1,-0.4 1,-0.1 3,-0.1 -0.292 82.2 110.6 76.9-165.0 15.6 18.2 5.0 40 42 A A - 0 0 1 1,-0.2 5,-0.1 43,-0.1 2,-0.1 0.974 67.8-152.8 53.1 58.2 17.7 19.7 2.2 41 43 A L + 0 0 11 42,-0.2 2,-0.2 4,-0.1 -1,-0.2 -0.366 25.8 167.2 -74.3 136.9 14.8 18.9 -0.0 42 44 A H >> - 0 0 25 -3,-0.1 4,-1.9 -2,-0.1 3,-0.5 -0.700 55.3 -74.6-131.7-173.8 15.2 18.2 -3.7 43 45 A E H 3> S+ 0 0 76 1,-0.3 4,-1.4 -2,-0.2 5,-0.1 0.789 126.7 59.3 -60.1 -30.1 12.9 16.8 -6.5 44 46 A G H 3> S+ 0 0 1 1,-0.2 4,-0.9 2,-0.2 3,-0.3 0.926 107.8 45.1 -62.4 -45.5 13.3 13.3 -5.2 45 47 A H H <> S+ 0 0 1 -3,-0.5 4,-1.8 1,-0.2 3,-0.5 0.875 109.4 57.6 -64.4 -35.0 11.8 14.3 -1.9 46 48 A L H X S+ 0 0 6 -4,-1.9 4,-2.9 1,-0.2 -1,-0.2 0.760 96.6 61.0 -72.2 -24.5 9.1 16.3 -3.7 47 49 A A H X S+ 0 0 23 -4,-1.4 4,-2.3 -3,-0.3 -1,-0.2 0.864 105.8 48.2 -66.1 -34.4 7.9 13.2 -5.6 48 50 A L H X S+ 0 0 2 -4,-0.9 4,-2.5 -3,-0.5 -2,-0.2 0.906 111.5 50.7 -67.4 -44.9 7.0 11.7 -2.2 49 51 A V H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.932 112.6 45.5 -56.1 -49.3 5.3 14.9 -1.3 50 52 A R H X S+ 0 0 102 -4,-2.9 4,-1.6 2,-0.2 -2,-0.2 0.877 110.3 53.5 -65.9 -37.8 3.3 14.8 -4.5 51 53 A A H < S+ 0 0 28 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.928 113.0 44.9 -59.1 -45.7 2.4 11.1 -4.1 52 54 A A H >< S+ 0 0 0 -4,-2.5 3,-1.4 1,-0.2 -2,-0.2 0.903 111.0 53.2 -60.0 -45.1 1.1 12.0 -0.6 53 55 A K H 3< S+ 0 0 113 -4,-2.5 5,-0.3 1,-0.3 -1,-0.2 0.777 99.4 64.5 -65.2 -27.3 -0.8 15.0 -1.9 54 56 A R T 3< S+ 0 0 169 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.608 74.9 101.7 -73.6 -17.9 -2.5 12.9 -4.6 55 57 A V S X S- 0 0 2 -3,-1.4 3,-2.1 -4,-0.4 -24,-0.1 -0.615 89.3-104.3 -75.7 119.4 -4.4 10.8 -2.0 56 58 A P T 3 S+ 0 0 79 0, 0.0 -25,-0.2 0, 0.0 -1,-0.1 -0.125 100.2 3.4 -54.9 129.9 -8.0 12.2 -1.9 57 59 A G T 3 S+ 0 0 52 1,-0.2 -26,-1.3 -4,-0.1 -3,-0.1 0.655 96.5 159.5 68.6 16.7 -8.7 14.3 1.2 58 60 A S E < -b 31 0A 15 -3,-2.1 2,-0.5 -5,-0.3 -26,-0.2 -0.372 34.5-156.4 -68.3 141.5 -5.1 13.9 2.3 59 61 A V E -b 32 0A 0 -28,-2.7 -26,-3.4 -2,-0.1 2,-0.6 -0.994 22.4-140.2-109.1 133.6 -3.4 16.3 4.7 60 62 A V E -b 33 0A 4 -2,-0.5 38,-1.4 -28,-0.2 2,-0.5 -0.840 17.0-170.7-102.1 122.8 0.3 16.1 4.2 61 63 A V E -bd 34 98A 0 -28,-3.2 -26,-3.0 -2,-0.6 2,-0.5 -0.957 3.2-170.8-106.7 123.6 2.8 16.1 7.1 62 64 A V E -bd 35 99A 0 36,-2.5 38,-2.5 -2,-0.5 2,-0.4 -0.969 8.6-156.2-112.4 120.2 6.4 16.4 6.2 63 65 A S E -bd 36 100A 1 -28,-1.6 -26,-2.2 -2,-0.5 2,-0.4 -0.777 6.0-166.7 -96.4 144.4 8.8 16.0 9.0 64 66 A I E +b 37 0A 27 36,-2.8 2,-0.3 -2,-0.4 -26,-0.2 -0.989 27.7 139.2-128.0 117.7 12.3 17.5 8.9 65 67 A F - 0 0 14 -28,-1.4 2,-0.7 -2,-0.4 -26,-0.1 -0.902 43.6-143.3-162.3 127.2 14.7 16.1 11.5 66 68 A V - 0 0 21 -2,-0.3 -28,-0.1 504,-0.1 3,-0.1 -0.901 29.5-145.2 -98.3 113.8 18.4 15.2 11.3 67 69 A N >> - 0 0 1 -2,-0.7 3,-1.1 1,-0.2 4,-0.5 -0.741 14.7-161.9 -94.1 109.2 18.6 12.3 13.6 68 70 A P G >4 S+ 0 0 42 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.807 86.1 66.6 -58.5 -27.3 21.8 12.0 15.5 69 71 A M G 34 S+ 0 0 29 1,-0.2 67,-0.3 67,-0.2 68,-0.2 0.761 96.3 50.8 -68.4 -28.4 21.1 8.3 16.3 70 72 A Q G <4 S+ 0 0 6 -3,-1.1 2,-0.4 66,-0.3 -1,-0.2 0.548 92.6 88.3 -89.7 -8.4 21.4 7.0 12.6 71 73 A F << - 0 0 36 -3,-0.8 2,-0.4 -4,-0.5 3,-0.1 -0.767 60.9-168.0 -89.7 133.6 24.8 8.7 12.1 72 74 A G + 0 0 27 -2,-0.4 3,-0.1 1,-0.2 61,-0.1 -0.781 45.9 11.4-136.7 91.8 27.7 6.5 13.2 73 75 A A S > S- 0 0 85 -2,-0.4 3,-1.4 1,-0.2 2,-0.3 0.155 101.1 -20.4 119.2 132.7 31.3 7.9 13.5 74 76 A G T 3 S- 0 0 94 1,-0.2 -1,-0.2 2,-0.1 4,-0.1 -0.261 114.9 -26.4 60.2-110.9 33.1 11.2 13.5 75 77 A G T 3> S+ 0 0 37 -2,-0.3 4,-1.7 2,-0.1 -1,-0.2 -0.067 82.3 124.4-139.3 35.7 31.1 14.0 11.9 76 78 A D H <> S+ 0 0 43 -3,-1.4 4,-0.6 2,-0.2 -2,-0.1 0.859 86.3 53.9 -52.9 -35.8 28.6 12.6 9.4 77 79 A L H >4 S+ 0 0 54 2,-0.2 3,-1.3 1,-0.2 -1,-0.2 0.974 109.2 41.9 -63.1 -60.8 26.2 14.5 11.6 78 80 A D H 34 S+ 0 0 142 1,-0.2 -1,-0.2 -4,-0.1 -2,-0.2 0.710 114.3 56.4 -61.1 -23.2 27.9 17.9 11.5 79 81 A A H 3< S+ 0 0 59 -4,-1.7 -1,-0.2 2,-0.1 -2,-0.2 0.567 78.0 111.7 -85.2 -14.6 28.5 17.4 7.7 80 82 A Y S << S- 0 0 27 -3,-1.3 2,-0.1 -4,-0.6 -40,-0.1 -0.467 78.5-108.5 -67.1 129.7 24.8 16.8 6.7 81 83 A P - 0 0 18 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.377 33.6-168.0 -65.1 128.2 23.4 19.6 4.6 82 84 A R + 0 0 116 -2,-0.1 -43,-0.1 -43,-0.1 -2,-0.0 -0.933 21.5 157.6-121.8 106.6 21.0 21.9 6.4 83 85 A T > + 0 0 39 -2,-0.5 4,-2.0 1,-0.1 -42,-0.2 -0.558 9.1 161.9-122.8 69.1 19.0 24.3 4.2 84 86 A P H > + 0 0 78 0, 0.0 4,-1.6 0, 0.0 5,-0.1 0.723 69.0 54.2 -68.7 -28.6 15.9 25.0 6.4 85 87 A D H > S+ 0 0 137 2,-0.2 4,-1.6 1,-0.2 5,-0.1 0.967 111.6 43.8 -67.3 -56.7 14.7 28.3 4.7 86 88 A D H > S+ 0 0 97 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.895 108.2 61.5 -52.2 -45.5 14.5 26.7 1.3 87 89 A D H X S+ 0 0 3 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.933 105.8 43.8 -52.9 -53.2 12.9 23.6 2.7 88 90 A L H X S+ 0 0 41 -4,-1.6 4,-2.3 1,-0.2 -1,-0.2 0.843 111.6 54.5 -64.5 -34.1 9.8 25.4 4.0 89 91 A A H X S+ 0 0 51 -4,-1.6 4,-2.6 2,-0.2 -1,-0.2 0.906 108.0 48.9 -63.5 -44.5 9.4 27.5 0.8 90 92 A Q H X S+ 0 0 52 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.930 111.0 50.5 -60.3 -43.5 9.4 24.3 -1.3 91 93 A L H <>S+ 0 0 0 -4,-2.2 5,-2.4 -5,-0.2 4,-0.4 0.908 110.3 49.8 -61.3 -41.8 6.7 22.8 1.0 92 94 A R H ><5S+ 0 0 146 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.957 109.5 51.6 -58.2 -50.5 4.7 26.0 0.6 93 95 A A H 3<5S+ 0 0 82 -4,-2.6 -2,-0.2 1,-0.3 -1,-0.2 0.843 108.9 51.3 -54.0 -37.5 5.0 25.8 -3.2 94 96 A E T 3<5S- 0 0 38 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.497 114.9-117.0 -79.9 -5.1 3.8 22.2 -3.1 95 97 A G T < 5 + 0 0 35 -3,-1.9 2,-0.3 -4,-0.4 -3,-0.2 0.793 54.5 164.3 69.0 30.3 0.7 23.2 -1.0 96 98 A V < - 0 0 2 -5,-2.4 -1,-0.2 -6,-0.1 3,-0.1 -0.631 25.5-160.1 -74.6 136.4 1.8 21.1 2.0 97 99 A E + 0 0 24 -37,-0.4 -87,-2.3 -2,-0.3 2,-0.4 0.624 67.1 45.1 -97.7 -16.0 -0.2 22.1 5.1 98 100 A I E +ad 10 61A 1 -38,-1.4 -36,-2.5 -89,-0.2 2,-0.4 -0.967 49.6 179.9-139.1 123.7 2.1 20.7 7.8 99 101 A A E -ad 11 62A 0 -89,-2.7 -87,-2.8 -2,-0.4 2,-0.6 -0.972 14.4-158.7-107.1 133.4 5.8 20.7 8.5 100 102 A F E +ad 12 63A 0 -38,-2.5 -36,-2.8 -2,-0.4 -87,-0.2 -0.953 16.4 171.2-114.6 116.0 7.0 19.0 11.7 101 103 A T - 0 0 37 -89,-2.8 -36,-0.1 -2,-0.6 -38,-0.1 -0.666 12.1-176.8-129.4 71.5 10.4 20.2 12.8 102 104 A P - 0 0 11 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.310 23.4-117.9 -72.5 156.4 11.2 18.8 16.3 103 105 A T > - 0 0 79 -90,-0.3 4,-1.7 1,-0.1 5,-0.2 -0.497 23.2-115.2 -80.8 160.9 14.3 19.6 18.4 104 106 A T H > S+ 0 0 74 1,-0.2 4,-3.0 2,-0.2 -1,-0.1 0.906 118.6 53.3 -57.7 -44.1 16.9 17.0 19.4 105 107 A A H 4 S+ 0 0 75 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.858 108.5 49.8 -62.3 -36.0 15.9 17.5 23.1 106 108 A A H 4 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.833 117.6 39.1 -74.9 -33.2 12.2 16.9 22.3 107 109 A M H < S+ 0 0 1 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.810 129.6 29.7 -80.9 -32.6 12.9 13.7 20.4 108 110 A Y >< + 0 0 34 -4,-3.0 3,-1.5 -5,-0.2 -1,-0.2 -0.433 65.0 147.9-127.6 57.1 15.6 12.4 22.8 109 111 A P T 3 S+ 0 0 89 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.733 86.1 35.7 -67.1 -20.9 14.9 13.8 26.3 110 112 A D T 3 S- 0 0 87 1,-0.5 -5,-0.1 -3,-0.1 -2,-0.0 0.093 108.7-127.4-116.5 20.6 16.3 10.6 27.8 111 113 A G S < S- 0 0 43 -3,-1.5 2,-1.1 -6,-0.1 -1,-0.5 -0.353 70.9 -17.9 65.6-147.9 19.1 10.1 25.3 112 114 A L S S+ 0 0 105 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.795 89.4 131.1 -93.3 100.8 19.2 6.6 23.9 113 115 A R + 0 0 53 -2,-1.1 2,-0.4 1,-0.5 -1,-0.1 0.565 66.8 21.8-112.0 -94.3 17.1 4.5 26.2 114 116 A T S S+ 0 0 6 336,-0.2 -1,-0.5 286,-0.1 2,-0.3 -0.673 81.1 170.2 -75.7 132.7 14.5 2.3 24.7 115 117 A T E -F 399 0B 17 284,-2.9 284,-2.9 -2,-0.4 2,-0.5 -0.864 36.8-102.1-137.7 168.5 15.4 1.7 21.0 116 118 A V E -F 398 0B 1 19,-0.5 282,-0.2 -2,-0.3 23,-0.2 -0.835 24.9-152.7 -94.1 133.6 14.3 -0.5 18.0 117 119 A Q E -F 397 0B 82 280,-3.7 280,-2.5 -2,-0.5 18,-0.0 -0.913 18.9-146.6-102.8 106.1 16.6 -3.5 17.2 118 120 A P - 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