==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=30-AUG-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIGASE/LIGASE INHIBITOR 18-JAN-12 4DDH . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR H.L.SILVESTRE . 568 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23772.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 396 69.7 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 . 3 0.5 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 . 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 . 46 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 12.0 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 1 1 2 1 5 1 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 0 123 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 145.6 -5.2 21.7 19.7 2 4 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.116 360.0 -52.3 -68.9-177.1 -2.9 24.6 18.8 3 5 A A - 0 0 63 1,-0.0 2,-0.4 2,-0.0 18,-0.1 -0.387 53.8-173.7 -57.7 130.0 -3.7 26.8 15.8 4 6 A F - 0 0 40 -3,-0.1 94,-0.1 -2,-0.1 -1,-0.0 -0.948 3.3-169.8-122.5 113.7 -4.4 25.0 12.5 5 7 A H > - 0 0 98 -2,-0.4 3,-1.4 92,-0.2 -2,-0.0 -0.862 20.1-136.9-100.7 104.6 -4.9 27.2 9.4 6 8 A P T 3 S+ 0 0 88 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.254 85.0 21.8 -57.3 146.5 -6.1 25.1 6.4 7 9 A G T 3 S+ 0 0 70 1,-0.2 2,-0.3 88,-0.1 89,-0.0 0.436 110.8 88.7 76.2 -0.4 -4.6 25.8 3.0 8 10 A E S < S- 0 0 121 -3,-1.4 2,-0.7 89,-0.1 -1,-0.2 -0.846 88.2 -97.3-120.4 160.7 -1.4 27.3 4.6 9 11 A L - 0 0 23 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.713 38.4-166.1 -74.7 112.8 1.9 25.9 5.9 10 12 A N E -a 98 0A 14 87,-3.4 89,-2.4 -2,-0.7 2,-0.5 -0.921 5.4-154.7-102.2 125.8 1.6 25.3 9.7 11 13 A V E -a 99 0A 65 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.903 13.0-178.3-105.2 122.8 5.0 24.7 11.4 12 14 A Y E +a 100 0A 15 87,-2.8 89,-2.2 -2,-0.5 -2,-0.0 -0.970 16.8 174.5-120.5 128.5 5.1 22.7 14.7 13 15 A S + 0 0 59 -2,-0.4 90,-0.6 87,-0.2 -1,-0.1 0.668 63.2 81.6-102.3 -19.3 8.3 22.0 16.7 14 16 A A S >> S- 0 0 41 1,-0.1 4,-1.9 88,-0.1 3,-0.6 -0.727 70.4-144.8 -82.2 128.4 6.6 20.4 19.7 15 17 A P H 3> S+ 0 0 22 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.938 102.5 54.0 -56.2 -44.0 5.6 16.6 19.4 16 18 A G H 3> S+ 0 0 42 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.822 106.5 53.4 -53.9 -35.3 2.5 17.2 21.5 17 19 A D H <> S+ 0 0 63 -3,-0.6 4,-2.3 2,-0.2 5,-0.2 0.961 112.4 40.2 -70.4 -53.3 1.4 20.0 19.2 18 20 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 -1,-0.2 0.837 115.9 54.0 -65.3 -29.4 1.6 18.0 15.9 19 21 A A H X S+ 0 0 24 -4,-2.3 4,-1.7 -5,-0.3 -1,-0.2 0.849 109.9 46.5 -70.2 -37.0 0.1 15.0 17.7 20 22 A D H X S+ 0 0 75 -4,-1.7 4,-1.8 -5,-0.2 -2,-0.2 0.903 116.3 43.5 -72.9 -41.4 -2.8 17.1 18.9 21 23 A V H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.867 111.4 55.4 -71.3 -39.3 -3.4 18.6 15.5 22 24 A S H X S+ 0 0 1 -4,-2.6 4,-1.9 -5,-0.2 -2,-0.2 0.923 111.6 43.2 -54.5 -48.0 -2.9 15.2 13.8 23 25 A R H X S+ 0 0 116 -4,-1.7 4,-2.6 2,-0.2 -1,-0.2 0.851 110.9 53.1 -75.6 -37.3 -5.6 13.6 15.8 24 26 A A H X S+ 0 0 23 -4,-1.8 4,-0.9 1,-0.2 -1,-0.2 0.964 112.1 47.8 -63.6 -47.9 -8.1 16.4 15.6 25 27 A L H ><>S+ 0 0 15 -4,-2.6 5,-1.1 1,-0.2 3,-0.9 0.897 111.0 49.3 -55.3 -41.7 -7.7 16.3 11.8 26 28 A R H ><5S+ 0 0 67 -4,-1.9 3,-1.9 1,-0.3 -1,-0.2 0.937 107.1 56.1 -70.7 -41.0 -8.2 12.6 11.7 27 29 A L H 3<5S+ 0 0 114 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.636 102.5 57.2 -55.5 -23.6 -11.3 12.9 13.9 28 30 A T T <<5S- 0 0 108 -3,-0.9 -1,-0.3 -4,-0.9 -2,-0.2 0.424 126.4 -97.4 -91.1 3.9 -12.8 15.3 11.4 29 31 A G T < 5S+ 0 0 62 -3,-1.9 -3,-0.2 1,-0.3 -2,-0.1 -0.016 80.7 130.1 108.5 -27.7 -12.5 12.7 8.6 30 32 A R < - 0 0 65 -5,-1.1 2,-0.5 1,-0.1 -1,-0.3 -0.271 56.0-125.3 -66.6 146.1 -9.2 13.8 6.8 31 33 A R E -b 58 0A 85 26,-1.5 28,-2.7 25,-0.2 2,-0.5 -0.786 21.6-131.3 -93.5 133.6 -6.6 11.1 6.2 32 34 A V E -b 59 0A 1 -2,-0.5 119,-1.8 26,-0.2 120,-1.7 -0.671 19.2-166.7 -92.5 120.9 -3.1 11.8 7.6 33 35 A M E -bc 60 152A 0 26,-3.2 28,-3.6 -2,-0.5 2,-0.6 -0.911 5.0-156.8-106.4 130.7 -0.1 11.4 5.3 34 36 A L E -bc 61 153A 0 118,-2.8 120,-2.5 -2,-0.5 28,-0.2 -0.913 13.3-178.6-110.1 124.2 3.4 11.3 6.7 35 37 A V E -b 62 0A 0 26,-3.1 28,-1.8 -2,-0.6 2,-0.5 -0.885 16.8-161.3-113.1 97.6 6.5 12.2 4.7 36 38 A P E +b 63 0A 19 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.681 22.0 161.4 -83.3 129.6 9.5 11.7 7.0 37 39 A T E -b 64 0A 14 26,-1.8 28,-2.1 -2,-0.5 3,-0.1 -0.894 50.4-134.0-139.8 171.1 12.6 13.4 5.9 38 40 A M - 0 0 31 1,-0.5 26,-0.2 -2,-0.3 28,-0.1 -0.045 58.8-118.4-106.6 25.5 16.0 14.7 7.0 39 41 A G S S+ 0 0 1 24,-0.4 -1,-0.5 1,-0.1 3,-0.2 -0.192 80.7 112.0 63.3-159.8 15.4 18.1 5.1 40 42 A A - 0 0 2 1,-0.2 2,-0.2 -3,-0.1 -1,-0.1 0.972 67.9-151.8 51.1 58.6 17.7 19.3 2.3 41 43 A L + 0 0 13 42,-0.2 2,-0.2 4,-0.1 -1,-0.2 -0.388 25.4 168.6 -73.9 127.5 14.6 18.8 0.1 42 44 A H > - 0 0 41 -2,-0.2 4,-1.5 -3,-0.2 3,-0.4 -0.538 54.1 -74.7-123.2-174.1 15.0 17.9 -3.5 43 45 A E H > S+ 0 0 83 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.803 125.7 59.0 -56.7 -34.2 12.8 16.7 -6.3 44 46 A G H > S+ 0 0 12 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.908 104.9 50.6 -63.3 -41.4 12.6 13.1 -5.0 45 47 A H H > S+ 0 0 31 -3,-0.4 4,-1.9 1,-0.2 -1,-0.2 0.853 107.2 55.9 -60.9 -34.4 11.1 14.4 -1.7 46 48 A L H X S+ 0 0 3 -4,-1.5 4,-2.7 1,-0.2 -2,-0.2 0.827 101.4 56.0 -71.3 -24.3 8.6 16.4 -3.8 47 49 A A H X S+ 0 0 22 -4,-1.5 4,-2.6 2,-0.2 -1,-0.2 0.904 107.0 50.6 -70.6 -36.7 7.5 13.2 -5.5 48 50 A L H X S+ 0 0 12 -4,-1.4 4,-2.2 2,-0.2 -2,-0.2 0.945 111.4 47.0 -58.6 -49.3 6.8 11.8 -2.0 49 51 A V H X S+ 0 0 3 -4,-1.9 4,-2.7 1,-0.2 -2,-0.2 0.918 112.3 51.0 -60.1 -46.0 4.8 14.9 -1.1 50 52 A R H X S+ 0 0 78 -4,-2.7 4,-1.7 1,-0.2 -1,-0.2 0.906 108.9 49.8 -61.5 -42.3 2.9 14.7 -4.5 51 53 A A H < S+ 0 0 13 -4,-2.6 4,-0.4 1,-0.2 -1,-0.2 0.883 111.8 49.8 -63.0 -37.4 2.0 11.0 -4.0 52 54 A A H >< S+ 0 0 0 -4,-2.2 3,-1.4 -5,-0.2 -2,-0.2 0.936 109.1 52.1 -64.9 -43.1 0.8 11.9 -0.5 53 55 A K H 3< S+ 0 0 90 -4,-2.7 5,-0.2 1,-0.3 -2,-0.2 0.802 100.6 61.0 -65.8 -28.2 -1.4 14.8 -1.9 54 56 A R T 3< S+ 0 0 179 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.599 79.0 96.7 -80.0 -4.8 -3.0 12.6 -4.5 55 57 A V S X S- 0 0 10 -3,-1.4 3,-1.3 -4,-0.4 -24,-0.1 -0.762 91.2-110.0 -80.7 119.5 -4.5 10.5 -1.7 56 58 A P T 3 S+ 0 0 89 0, 0.0 -25,-0.2 0, 0.0 3,-0.1 -0.232 89.5 5.1 -69.8 140.0 -8.0 12.0 -1.4 57 59 A G T 3 S+ 0 0 53 1,-0.3 -26,-1.5 -4,-0.2 2,-0.1 0.614 97.5 147.7 70.8 14.7 -9.1 14.1 1.6 58 60 A S E < -b 31 0A 17 -3,-1.3 2,-0.4 -5,-0.2 -1,-0.3 -0.436 43.5-151.6 -77.7 153.0 -5.6 13.8 2.9 59 61 A V E -b 32 0A 0 -28,-2.7 -26,-3.2 -2,-0.1 2,-0.5 -0.980 22.9-136.6-113.9 137.7 -3.6 16.3 5.0 60 62 A V E -b 33 0A 3 -2,-0.4 38,-1.6 35,-0.2 2,-0.5 -0.859 15.8-168.2-102.0 125.9 0.2 16.0 4.4 61 63 A V E -bd 34 98A 0 -28,-3.6 -26,-3.1 -2,-0.5 2,-0.5 -0.987 4.7-168.6-105.6 119.8 2.6 16.1 7.3 62 64 A V E -bd 35 99A 0 36,-2.7 38,-2.4 -2,-0.5 2,-0.4 -0.949 6.2-157.5-103.6 117.3 6.2 16.5 6.4 63 65 A S E -bd 36 100A 0 -28,-1.8 -26,-1.8 -2,-0.5 2,-0.5 -0.747 6.1-167.5 -93.6 144.8 8.8 16.0 9.1 64 66 A I E +b 37 0A 24 36,-2.5 2,-0.3 -2,-0.4 -26,-0.2 -0.939 26.8 141.5-125.9 113.4 12.2 17.4 8.9 65 67 A F - 0 0 13 -28,-2.1 2,-1.0 -2,-0.5 -26,-0.1 -0.942 44.9-142.8-159.6 121.7 14.7 16.1 11.5 66 68 A V - 0 0 23 -2,-0.3 -28,-0.1 -28,-0.1 3,-0.1 -0.795 31.3-146.0 -88.6 106.4 18.3 15.2 11.2 67 69 A N > - 0 0 3 -2,-1.0 3,-1.2 1,-0.2 4,-0.2 -0.606 12.1-162.0 -81.1 108.6 18.3 12.2 13.4 68 70 A P G > S+ 0 0 38 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 0.778 82.0 70.4 -66.5 -14.5 21.5 12.0 15.2 69 71 A M G 3 S+ 0 0 27 1,-0.2 67,-0.3 67,-0.2 68,-0.2 0.806 92.9 53.5 -69.9 -26.7 21.0 8.3 16.1 70 72 A Q G < S+ 0 0 22 -3,-1.2 2,-0.5 66,-0.3 -1,-0.2 0.370 92.4 94.6 -89.1 5.6 21.4 6.9 12.5 71 73 A F S < S- 0 0 36 -3,-1.2 2,-0.1 -4,-0.2 3,-0.1 -0.871 73.4-134.6-104.1 123.0 24.8 8.6 12.1 72 74 A G - 0 0 36 -2,-0.5 5,-0.4 1,-0.1 4,-0.4 -0.465 45.8 -89.2 -69.8 148.3 28.1 6.8 12.9 73 75 A A S S+ 0 0 102 -2,-0.1 3,-0.4 3,-0.1 -1,-0.1 0.248 91.0 55.3 -61.9-176.4 30.3 9.1 15.1 74 76 A G S S- 0 0 67 1,-0.2 2,-1.2 -3,-0.1 -2,-0.1 0.982 114.6 -35.0 50.0 90.1 32.9 11.7 13.9 75 77 A G S > S+ 0 0 41 1,-0.2 4,-2.5 -4,-0.1 -1,-0.2 -0.033 101.4 100.1 83.7 -33.8 31.6 14.4 11.5 76 78 A D H > S+ 0 0 100 -2,-1.2 4,-0.6 -3,-0.4 -1,-0.2 0.907 89.9 49.0 -48.2 -48.4 29.0 12.8 9.2 77 79 A L H >4 S+ 0 0 49 -5,-0.4 3,-0.8 2,-0.2 -1,-0.2 0.918 114.2 42.6 -60.3 -48.3 26.3 14.3 11.3 78 80 A D H 34 S+ 0 0 137 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.839 112.9 56.2 -71.2 -32.1 27.8 17.9 11.3 79 81 A A H 3< S+ 0 0 65 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.542 80.0 116.0 -70.7 -17.7 28.5 17.5 7.6 80 82 A Y S << S- 0 0 22 -3,-0.8 2,-0.1 -4,-0.6 -40,-0.1 -0.390 76.4-108.3 -59.3 131.3 24.9 16.8 6.8 81 83 A P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.372 36.8-170.7 -63.4 133.6 23.3 19.5 4.5 82 84 A R + 0 0 117 -2,-0.1 3,-0.1 -43,-0.1 -43,-0.1 -0.961 22.3 152.2-129.8 118.7 20.8 21.8 6.3 83 85 A T > + 0 0 39 -2,-0.4 4,-3.0 1,-0.1 -42,-0.2 -0.447 0.7 161.0-139.8 64.7 18.6 24.3 4.4 84 86 A P H > S+ 0 0 73 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.730 76.5 61.8 -63.1 -20.3 15.4 24.8 6.4 85 87 A D H > S+ 0 0 141 2,-0.2 4,-1.7 1,-0.1 5,-0.2 0.992 112.2 33.0 -67.2 -63.2 14.9 28.1 4.4 86 88 A D H > S+ 0 0 105 2,-0.2 4,-2.8 1,-0.2 5,-0.3 0.945 117.2 59.9 -48.7 -49.5 14.6 26.4 1.0 87 89 A D H X S+ 0 0 2 -4,-3.0 4,-1.7 1,-0.3 -2,-0.2 0.903 107.8 41.5 -53.7 -53.3 13.0 23.4 2.6 88 90 A L H X S+ 0 0 36 -4,-2.3 4,-2.1 1,-0.2 -1,-0.3 0.814 112.0 57.3 -62.1 -32.5 10.0 25.3 4.0 89 91 A A H X S+ 0 0 54 -4,-1.7 4,-2.0 -3,-0.3 -1,-0.2 0.897 107.1 48.0 -69.3 -40.1 9.7 27.3 0.7 90 92 A Q H X S+ 0 0 58 -4,-2.8 4,-1.5 2,-0.2 -1,-0.2 0.914 108.8 53.4 -64.2 -39.7 9.3 24.2 -1.3 91 93 A L H <>S+ 0 0 0 -4,-1.7 5,-2.5 -5,-0.3 4,-0.3 0.899 110.4 46.6 -62.8 -46.8 6.7 22.8 1.1 92 94 A R H ><5S+ 0 0 145 -4,-2.1 3,-2.1 1,-0.2 -1,-0.2 0.952 110.3 53.8 -52.8 -51.9 4.5 26.0 0.8 93 95 A A H 3<5S+ 0 0 84 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.2 0.740 109.4 49.5 -60.9 -22.7 4.9 25.9 -3.0 94 96 A E T 3<5S- 0 0 44 -4,-1.5 -1,-0.3 -5,-0.1 -2,-0.2 0.488 115.6-115.3 -91.8 -2.3 3.6 22.3 -2.9 95 97 A G T < 5 + 0 0 36 -3,-2.1 2,-0.3 -4,-0.3 -3,-0.2 0.702 53.6 166.7 77.9 16.6 0.6 23.2 -0.7 96 98 A V < - 0 0 2 -5,-2.5 -1,-0.2 -6,-0.2 3,-0.1 -0.528 22.1-162.5 -68.0 125.1 1.8 21.1 2.3 97 99 A E + 0 0 25 -37,-0.4 -87,-3.4 -2,-0.3 2,-0.4 0.783 67.4 39.4 -81.2 -30.8 -0.3 22.1 5.3 98 100 A I E -ad 10 61A 0 -38,-1.6 -36,-2.7 -89,-0.2 2,-0.4 -0.980 52.5-179.0-131.3 123.6 1.9 20.7 8.1 99 101 A A E -ad 11 62A 0 -89,-2.4 -87,-2.8 -2,-0.4 2,-0.6 -0.970 13.8-158.4-108.3 133.1 5.7 20.7 8.7 100 102 A F E +ad 12 63A 0 -38,-2.4 -36,-2.5 -2,-0.4 -87,-0.2 -0.959 15.4 173.4-113.0 113.1 6.9 19.0 11.9 101 103 A T - 0 0 32 -89,-2.2 -36,-0.1 -2,-0.6 -38,-0.1 -0.720 13.4-173.0-122.0 80.7 10.4 20.2 12.8 102 104 A P - 0 0 12 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.244 21.2-119.9 -72.8 155.1 11.3 18.7 16.3 103 105 A T > - 0 0 77 -90,-0.6 4,-1.5 1,-0.1 5,-0.2 -0.571 22.8-118.4 -83.3 159.7 14.4 19.5 18.4 104 106 A T H > S+ 0 0 74 1,-0.2 4,-3.4 2,-0.2 -1,-0.1 0.910 117.7 55.0 -58.1 -42.5 16.8 16.8 19.4 105 107 A A H 4 S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.901 108.2 47.6 -58.5 -40.7 15.9 17.5 23.0 106 108 A A H 4 S+ 0 0 32 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.848 117.7 42.0 -73.2 -28.2 12.2 17.0 22.3 107 109 A M H < S+ 0 0 1 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.824 129.3 27.0 -89.3 -30.1 12.9 13.7 20.4 108 110 A Y >< + 0 0 30 -4,-3.4 3,-1.8 -5,-0.2 -1,-0.2 -0.409 64.8 153.4-132.1 56.4 15.5 12.4 22.9 109 111 A P T 3 S+ 0 0 95 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.792 87.5 34.5 -55.3 -26.8 14.8 13.9 26.3 110 112 A D T 3 S- 0 0 90 1,-0.4 2,-0.1 -3,-0.1 -5,-0.1 0.284 108.7-127.3-112.6 14.6 16.5 10.8 28.0 111 113 A G S < S- 0 0 39 -3,-1.8 2,-0.8 -6,-0.1 -1,-0.4 -0.393 70.6 -14.9 66.5-158.5 19.1 10.2 25.4 112 114 A L S S+ 0 0 109 1,-0.1 3,-0.1 -3,-0.1 -4,-0.1 -0.672 85.1 130.3 -76.5 114.6 19.2 6.7 24.1 113 115 A R + 0 0 58 -2,-0.8 2,-0.4 1,-0.5 -1,-0.1 0.412 66.2 22.5-124.9 -97.7 17.2 4.5 26.3 114 116 A T S S+ 0 0 6 337,-0.2 -1,-0.5 287,-0.1 2,-0.3 -0.635 80.1 171.1 -70.1 133.7 14.6 2.1 24.8 115 117 A T E -F 400 0B 20 285,-3.0 285,-3.9 -2,-0.4 2,-0.5 -0.856 35.8-100.7-138.7 170.8 15.4 1.5 21.1 116 118 A V E -F 399 0B 1 19,-0.4 23,-0.2 -2,-0.3 283,-0.2 -0.782 25.1-155.6 -93.2 132.0 14.5 -0.6 18.1 117 119 A Q E -F 398 0B 85 281,-3.1 281,-2.6 -2,-0.5 18,-0.0 -0.950 17.0-142.2-109.1 114.3 16.7 -3.5 17.3 118 120 A P - 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