==== 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-JUL-12 4G5Y . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.CIULLI,H.L.SILVESTRE,T.L.BLUNDELL,C.ABELL . 558 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23407.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 388 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 54 9.7 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 . 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 . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 3 0.5 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 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 67 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 163 29.2 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 2 0 2 0 0 0 1 3 0 8 0 0 2 0 0 0 0 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 1 1 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 4 A P 0 0 92 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.7 -2.9 24.7 19.4 2 5 A A - 0 0 55 2,-0.0 2,-0.4 1,-0.0 18,-0.1 -0.327 360.0-177.5 -78.1 144.8 -3.7 26.5 16.0 3 6 A F - 0 0 42 -2,-0.1 94,-0.1 6,-0.0 5,-0.0 -0.910 7.0-166.2-137.9 110.7 -4.2 24.9 12.6 4 7 A H > - 0 0 98 -2,-0.4 3,-1.6 92,-0.2 -2,-0.0 -0.833 23.5-137.0 -98.4 105.7 -4.9 27.3 9.6 5 8 A P T 3 S+ 0 0 88 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.229 84.3 24.3 -69.4 161.6 -6.1 25.1 6.8 6 9 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 88,-0.1 88,-0.0 0.424 111.3 89.1 60.3 1.7 -4.8 25.6 3.3 7 10 A E S < S- 0 0 114 -3,-1.6 2,-0.6 89,-0.1 -1,-0.2 -0.825 89.9 -99.3-114.4 163.8 -1.7 27.2 4.9 8 11 A L - 0 0 19 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.746 37.5-163.8 -79.9 119.7 1.6 25.6 6.0 9 12 A N E -a 97 0A 10 87,-2.4 89,-2.6 -2,-0.6 2,-0.6 -0.947 3.5-157.1-105.2 121.6 1.4 25.1 9.8 10 13 A V E +a 98 0A 61 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.895 13.0 180.0-106.2 122.7 4.8 24.5 11.3 11 14 A Y E +a 99 0A 16 87,-2.9 89,-2.5 -2,-0.6 -2,-0.0 -0.974 17.2 177.4-120.1 139.7 5.0 22.6 14.8 12 15 A S + 0 0 61 -2,-0.4 90,-0.4 87,-0.2 -1,-0.1 0.743 62.6 81.8-103.8 -31.8 8.1 21.8 16.7 13 16 A A S > S- 0 0 40 1,-0.1 4,-1.9 88,-0.1 3,-0.5 -0.585 71.7-142.8 -82.6 128.5 6.5 20.2 19.8 14 17 A P H > S+ 0 0 21 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.900 102.3 56.0 -52.0 -42.4 5.5 16.5 19.4 15 18 A G H > S+ 0 0 41 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.873 105.3 53.1 -58.2 -38.9 2.4 17.1 21.5 16 19 A D H > S+ 0 0 59 -3,-0.5 4,-2.4 1,-0.2 5,-0.2 0.970 113.0 40.2 -63.1 -50.3 1.3 19.9 19.2 17 20 A V H X S+ 0 0 0 -4,-1.9 4,-3.1 1,-0.2 5,-0.2 0.869 114.4 53.7 -70.3 -30.2 1.5 17.9 16.0 18 21 A A H X S+ 0 0 30 -4,-2.5 4,-2.3 -5,-0.3 -1,-0.2 0.921 111.2 47.6 -66.8 -44.3 -0.0 14.8 17.8 19 22 A D H X S+ 0 0 93 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.933 115.1 43.5 -59.4 -47.8 -3.0 17.0 18.9 20 23 A V H X S+ 0 0 7 -4,-2.4 4,-2.7 2,-0.2 -2,-0.2 0.891 114.0 50.2 -64.5 -45.7 -3.5 18.5 15.5 21 24 A S H X S+ 0 0 1 -4,-3.1 4,-2.4 -5,-0.2 -1,-0.2 0.903 112.7 47.4 -59.7 -41.9 -3.2 15.1 13.7 22 25 A R H X S+ 0 0 124 -4,-2.3 4,-2.3 -5,-0.2 -2,-0.2 0.922 112.8 48.3 -67.9 -44.1 -5.7 13.5 16.1 23 26 A A H X S+ 0 0 47 -4,-2.5 4,-1.6 1,-0.2 -2,-0.2 0.956 113.0 49.2 -61.6 -49.1 -8.2 16.4 15.7 24 27 A L H <>S+ 0 0 18 -4,-2.7 5,-2.1 1,-0.2 -2,-0.2 0.882 110.7 48.4 -57.9 -41.7 -7.8 16.2 12.0 25 28 A R H ><5S+ 0 0 80 -4,-2.4 3,-2.7 1,-0.2 -1,-0.2 0.926 107.0 57.0 -64.6 -40.2 -8.3 12.5 11.8 26 29 A L H 3<5S+ 0 0 106 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.834 103.5 52.6 -63.3 -28.9 -11.4 12.7 14.0 27 30 A T T 3<5S- 0 0 112 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.322 128.9-102.5 -86.5 7.7 -13.0 15.1 11.6 28 31 A G T < 5S+ 0 0 57 -3,-2.7 -3,-0.2 1,-0.3 -2,-0.2 0.430 74.5 139.0 86.4 3.5 -12.3 12.4 8.9 29 32 A R < - 0 0 66 -5,-2.1 2,-0.6 28,-0.0 -1,-0.3 -0.510 53.5-125.6 -70.2 148.9 -9.2 13.8 7.1 30 33 A R E -b 57 0A 81 26,-1.9 28,-2.3 -2,-0.1 2,-0.4 -0.899 21.5-134.6 -98.5 131.7 -6.7 11.1 6.3 31 34 A V E -b 58 0A 1 -2,-0.6 119,-2.3 117,-0.2 120,-1.3 -0.591 18.8-167.4 -93.9 127.6 -3.2 11.9 7.7 32 35 A M E -bc 59 151A 0 26,-2.8 28,-3.1 -2,-0.4 2,-0.5 -0.929 4.9-157.2-112.0 135.9 -0.3 11.2 5.4 33 36 A L E -bc 60 152A 0 118,-2.8 120,-2.2 -2,-0.5 28,-0.2 -0.937 12.5-177.8-115.4 133.8 3.3 11.3 6.7 34 37 A V E -b 61 0A 0 26,-2.5 28,-2.0 -2,-0.5 2,-0.4 -0.907 18.0-154.0-124.1 100.0 6.4 11.9 4.7 35 38 A P E +b 62 0A 23 0, 0.0 2,-0.3 0, 0.0 28,-0.2 -0.626 23.6 164.8 -78.9 133.7 9.5 11.6 6.8 36 39 A T E -b 63 0A 13 26,-1.9 28,-1.6 -2,-0.4 3,-0.1 -0.899 47.1-138.0-135.5 167.6 12.5 13.6 5.7 37 40 A M - 0 0 44 1,-0.5 26,-0.2 -2,-0.3 28,-0.0 -0.022 60.2-117.5-104.5 23.6 15.9 14.9 6.9 38 41 A G S S+ 0 0 1 24,-0.4 -1,-0.5 1,-0.1 3,-0.1 -0.222 82.3 112.6 67.5-159.5 15.2 18.2 5.1 39 42 A A - 0 0 3 43,-0.2 2,-0.1 1,-0.2 5,-0.1 0.981 67.4-152.8 56.4 56.6 17.4 19.5 2.2 40 43 A L + 0 0 12 42,-0.2 2,-0.2 3,-0.1 -1,-0.2 -0.365 26.1 166.6 -75.2 134.7 14.3 18.9 0.1 41 44 A H >> - 0 0 32 -3,-0.1 4,-2.1 -2,-0.1 3,-0.6 -0.778 56.1 -77.9-128.8-172.3 14.6 18.1 -3.6 42 45 A E H 3> S+ 0 0 87 1,-0.3 4,-1.9 -2,-0.2 5,-0.1 0.757 126.7 62.2 -63.4 -24.6 12.3 16.8 -6.4 43 46 A G H 3> S+ 0 0 18 2,-0.2 4,-1.3 1,-0.2 -1,-0.3 0.962 107.4 43.2 -61.5 -49.4 12.7 13.2 -5.0 44 47 A H H <> S+ 0 0 29 -3,-0.6 4,-2.3 1,-0.2 3,-0.4 0.900 110.2 58.3 -60.6 -40.0 11.2 14.4 -1.7 45 48 A L H X S+ 0 0 4 -4,-2.1 4,-3.1 1,-0.2 -1,-0.2 0.861 98.7 58.0 -64.1 -27.9 8.5 16.3 -3.8 46 49 A A H X S+ 0 0 22 -4,-1.9 4,-2.3 -3,-0.2 -1,-0.2 0.895 106.9 48.6 -64.5 -40.9 7.4 13.1 -5.5 47 50 A L H X S+ 0 0 15 -4,-1.3 4,-2.3 -3,-0.4 -2,-0.2 0.955 112.2 48.6 -59.6 -49.7 6.7 11.6 -2.0 48 51 A V H X S+ 0 0 3 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.914 111.6 49.4 -56.1 -46.7 4.7 14.8 -1.1 49 52 A R H X S+ 0 0 71 -4,-3.1 4,-2.0 1,-0.2 -1,-0.2 0.912 109.8 50.9 -64.3 -37.5 2.7 14.6 -4.4 50 53 A A H < S+ 0 0 15 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.891 112.5 46.7 -62.6 -43.1 1.9 11.0 -3.8 51 54 A A H >< S+ 0 0 0 -4,-2.3 3,-1.6 1,-0.2 -2,-0.2 0.917 110.1 55.0 -61.3 -45.8 0.6 11.8 -0.3 52 55 A K H 3< S+ 0 0 89 -4,-2.6 5,-0.3 1,-0.3 -2,-0.2 0.901 100.4 59.6 -61.5 -39.0 -1.4 14.8 -1.7 53 56 A R T 3< S+ 0 0 179 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.536 75.1 103.3 -71.5 -5.6 -3.3 12.8 -4.2 54 57 A V S X S- 0 0 10 -3,-1.6 3,-1.9 -4,-0.3 -24,-0.1 -0.660 87.7-111.2 -77.6 123.5 -4.8 10.5 -1.5 55 58 A P T 3 S+ 0 0 97 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 -0.295 99.3 15.2 -62.9 138.5 -8.4 11.9 -1.4 56 59 A G T 3 S+ 0 0 47 1,-0.2 -26,-1.9 -4,-0.1 -3,-0.1 0.535 96.0 156.3 83.6 2.7 -9.2 13.7 1.9 57 60 A S E < -b 30 0A 9 -3,-1.9 2,-0.4 -5,-0.3 -1,-0.2 -0.281 34.7-166.3 -67.7 145.4 -5.5 13.8 2.7 58 61 A V E -b 31 0A 0 -28,-2.3 -26,-2.8 37,-0.0 2,-0.5 -0.989 25.5-138.7-118.4 140.3 -3.8 16.2 5.0 59 62 A V E -b 32 0A 1 -2,-0.4 38,-1.6 35,-0.2 2,-0.5 -0.851 18.1-171.4-110.9 123.2 0.0 16.0 4.5 60 63 A V E -bd 33 97A 0 -28,-3.1 -26,-2.5 -2,-0.5 2,-0.5 -0.969 4.1-171.9-107.0 121.2 2.6 16.1 7.4 61 64 A V E -bd 34 98A 0 36,-2.3 38,-2.7 -2,-0.5 2,-0.3 -0.965 10.6-156.8-109.6 123.3 6.2 16.3 6.2 62 65 A S E -bd 35 99A 0 -28,-2.0 -26,-1.9 -2,-0.5 2,-0.4 -0.803 6.4-162.9 -99.7 152.5 8.6 15.9 9.1 63 66 A I E +b 36 0A 22 36,-2.5 2,-0.3 -2,-0.3 -26,-0.2 -0.986 28.1 142.1-133.0 116.7 12.1 17.3 9.0 64 67 A F - 0 0 16 -28,-1.6 2,-0.5 -2,-0.4 38,-0.1 -0.948 32.6-158.0-163.0 127.3 14.5 15.8 11.5 65 68 A V - 0 0 19 -2,-0.3 -28,-0.1 1,-0.1 -2,-0.0 -0.968 29.0-133.4-108.8 123.2 18.2 14.9 11.5 66 69 A N - 0 0 4 -2,-0.5 -1,-0.1 1,-0.1 37,-0.1 0.236 27.6-155.3 -52.9 171.3 19.3 12.3 14.2 67 70 A P S S+ 0 0 62 0, 0.0 -1,-0.1 0, 0.0 9,-0.0 -0.272 102.3 53.0-112.2 25.7 22.1 11.9 16.7 68 71 A M S S+ 0 0 17 67,-0.1 67,-0.3 64,-0.0 68,-0.2 0.632 100.2 47.9-129.2 -24.8 21.2 8.1 16.3 69 72 A Q S S+ 0 0 23 66,-0.3 2,-0.3 65,-0.1 67,-0.1 0.490 104.1 74.3 -97.2 -4.9 21.2 7.0 12.6 70 73 A F - 0 0 35 65,-0.1 3,-0.1 61,-0.1 59,-0.0 -0.791 69.5-162.3-100.1 146.6 24.5 8.7 12.2 71 74 A G - 0 0 55 -2,-0.3 3,-0.1 1,-0.2 61,-0.1 -0.214 38.9 -81.3-130.9 51.3 27.5 6.9 13.8 72 75 A A S S+ 0 0 77 1,-0.2 2,-0.3 0, 0.0 -1,-0.2 0.406 79.7 67.5 47.7 161.5 30.5 9.2 14.3 73 76 A G S S- 0 0 79 -3,-0.1 -1,-0.2 0, 0.0 -3,-0.0 -0.352 109.8 -24.7 -42.7 -84.4 32.8 10.8 13.7 74 77 A G S S+ 0 0 46 -2,-0.3 4,-0.3 -3,-0.1 3,-0.1 -0.349 96.9 91.0 146.5 -73.3 31.9 12.8 11.8 75 78 A D S > S+ 0 0 77 1,-0.2 3,-0.6 2,-0.2 4,-0.4 0.743 81.8 67.1 -78.7 -32.4 28.8 12.6 9.6 76 79 A L G > S+ 0 0 46 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.919 103.6 47.4 -63.4 -42.8 26.1 14.1 11.7 77 80 A D G 3 S+ 0 0 148 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.2 0.681 106.6 62.9 -67.6 -20.5 27.8 17.5 11.6 78 81 A A G < S+ 0 0 58 -3,-0.6 -1,-0.2 -4,-0.3 -2,-0.2 0.431 73.3 118.2 -83.6 -2.8 28.2 17.0 7.7 79 82 A Y S < S- 0 0 38 -3,-1.1 2,-0.1 -4,-0.4 -40,-0.1 -0.516 73.6-111.3 -77.1 126.8 24.4 16.9 6.9 80 83 A P - 0 0 14 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.322 37.7-170.7 -52.8 123.1 23.0 19.7 4.5 81 84 A R + 0 0 117 -2,-0.1 3,-0.2 -43,-0.1 -43,-0.1 -0.530 27.4 143.2-126.6 72.0 20.8 21.8 6.8 82 85 A T > + 0 0 58 -2,-0.3 4,-1.5 1,-0.2 -42,-0.2 -0.638 8.7 165.2-107.1 77.7 18.6 24.4 5.0 83 86 A P H > S+ 0 0 81 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.812 72.5 65.1 -61.0 -36.6 15.2 24.6 6.9 84 87 A D H > S+ 0 0 139 2,-0.2 4,-1.5 1,-0.2 3,-0.3 0.941 104.5 38.1 -34.3 -82.8 14.4 27.9 5.1 85 88 A D H > S+ 0 0 96 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.806 112.3 63.0 -44.5 -40.2 14.1 26.7 1.5 86 89 A D H X S+ 0 0 3 -4,-1.5 4,-2.2 1,-0.2 -1,-0.2 0.942 103.9 44.0 -61.0 -49.8 12.4 23.5 2.8 87 90 A L H X S+ 0 0 35 -4,-2.2 4,-2.8 -3,-0.3 -1,-0.2 0.828 111.6 54.8 -62.3 -38.0 9.4 25.3 4.2 88 91 A A H X S+ 0 0 51 -4,-1.5 4,-2.5 2,-0.2 -1,-0.2 0.928 108.7 47.8 -59.6 -50.4 9.1 27.5 1.1 89 92 A Q H X S+ 0 0 60 -4,-2.5 4,-1.1 1,-0.2 -2,-0.2 0.859 112.0 50.3 -58.7 -39.6 9.0 24.4 -1.1 90 93 A L H >X>S+ 0 0 0 -4,-2.2 5,-2.0 -5,-0.2 3,-0.6 0.924 108.4 51.1 -67.4 -43.7 6.4 22.8 1.1 91 94 A R H ><5S+ 0 0 145 -4,-2.8 3,-1.8 1,-0.2 -2,-0.2 0.956 109.4 53.3 -53.1 -47.9 4.3 26.0 1.0 92 95 A A H 3<5S+ 0 0 83 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.773 107.7 49.8 -54.5 -28.8 4.6 25.8 -2.8 93 96 A E H <<5S- 0 0 47 -4,-1.1 -1,-0.3 -3,-0.6 -2,-0.2 0.493 115.0-115.4 -96.6 -3.6 3.3 22.2 -2.8 94 97 A G T <<5 + 0 0 35 -3,-1.8 2,-0.3 -4,-0.5 -35,-0.2 0.766 55.4 163.9 74.0 20.7 0.3 23.1 -0.6 95 98 A V < - 0 0 2 -5,-2.0 -1,-0.2 -6,-0.2 3,-0.1 -0.577 23.9-161.1 -62.1 136.4 1.5 21.0 2.3 96 99 A E + 0 0 16 -37,-0.4 -87,-2.4 -2,-0.3 2,-0.4 0.658 67.1 43.6 -97.1 -17.3 -0.4 22.0 5.5 97 100 A I E -ad 9 60A 0 -38,-1.6 -36,-2.3 -89,-0.2 2,-0.5 -0.986 51.7-178.5-136.2 122.7 1.8 20.6 8.2 98 101 A A E -ad 10 61A 0 -89,-2.6 -87,-2.9 -2,-0.4 2,-0.6 -0.978 14.2-159.1-107.9 133.0 5.6 20.7 8.7 99 102 A F E +ad 11 62A 0 -38,-2.7 -36,-2.5 -2,-0.5 -87,-0.2 -0.945 17.7 169.3-112.6 115.6 6.8 18.9 11.8 100 103 A T - 0 0 37 -89,-2.5 -36,-0.1 -2,-0.6 -38,-0.1 -0.672 14.2-175.9-127.9 69.6 10.3 20.1 12.8 101 104 A P - 0 0 11 0, 0.0 -88,-0.1 0, 0.0 2,-0.1 -0.319 23.8-114.9 -71.3 160.1 11.0 18.7 16.4 102 105 A T > - 0 0 78 -90,-0.4 4,-1.8 1,-0.1 5,-0.2 -0.414 22.4-115.8 -83.3 161.6 14.1 19.4 18.4 103 106 A T H > S+ 0 0 67 1,-0.2 4,-2.7 2,-0.2 -1,-0.1 0.902 118.1 54.3 -64.6 -37.3 16.7 16.8 19.3 104 107 A A H 4 S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.874 106.4 48.5 -60.5 -37.6 15.7 17.4 22.9 105 108 A A H 4 S+ 0 0 34 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.846 117.6 43.1 -76.6 -25.2 12.1 16.8 22.4 106 109 A M H < S+ 0 0 1 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.830 128.0 27.1 -86.6 -33.8 12.9 13.6 20.5 107 110 A Y >< + 0 0 32 -4,-2.7 3,-1.9 -5,-0.2 -1,-0.2 -0.390 65.5 147.7-124.7 56.7 15.6 12.3 22.9 108 111 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.796 86.6 36.8 -65.9 -23.0 14.8 13.8 26.3 109 112 A D T 3 S- 0 0 83 1,-0.4 -5,-0.1 -3,-0.2 -2,-0.0 0.105 109.2-126.1-112.1 24.9 16.2 10.6 27.8 110 113 A G S < S- 0 0 41 -3,-1.9 2,-0.9 -6,-0.1 -1,-0.4 -0.328 70.1 -22.4 66.7-148.5 19.1 10.0 25.4 111 114 A L S S+ 0 0 103 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.812 88.2 133.8 -97.2 108.0 19.1 6.5 23.8 112 115 A R + 0 0 54 -2,-0.9 2,-0.4 1,-0.6 -1,-0.1 0.496 66.7 20.4-120.5 -92.2 17.1 4.4 26.3 113 116 A T S S+ 0 0 7 329,-0.2 -1,-0.6 279,-0.1 2,-0.3 -0.693 81.0 167.3 -81.7 138.3 14.4 2.1 24.7 114 117 A T E -F 391 0B 20 277,-2.9 277,-3.3 -2,-0.4 2,-0.5 -0.827 38.3 -97.4-142.0 168.4 15.3 1.6 21.0 115 118 A V E -F 390 0B 0 19,-0.4 23,-0.2 -2,-0.3 275,-0.2 -0.819 24.2-154.4 -94.0 132.4 14.3 -0.6 18.1 116 119 A Q E -F 389 0B 79 273,-3.0 273,-2.8 -2,-0.5 18,-0.0 -0.911 19.2-148.0-100.4 104.6 16.5 -3.6 17.4 117 120 A P - 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0 0 15 -3,-1.5 73,-0.1 -4,-0.3 -3,-0.0 -0.524 64.9-140.7 -73.3 131.5 5.8 -24.2 47.6 475 203 B D > - 0 0 73 -2,-0.3 4,-3.4 1,-0.1 5,-0.3 -0.204 37.5 -88.5 -76.9-179.3 5.8 -26.9 50.0 476 204 B P H > S+ 0 0 113 0, 0.0 4,-1.9 0, 0.0 5,-0.1 0.857 127.7 45.1 -64.5 -38.8 4.6 -26.3 53.5 477 205 B A H > S+ 0 0 74 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.865 117.7 45.3 -65.2 -42.3 8.0 -25.3 55.0 478 206 B Q H > S+ 0 0 45 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.884 112.5 51.5 -69.4 -40.0 8.7 -23.1 51.9 479 207 B R H < S+ 0 0 64 -4,-3.4 4,-0.4 2,-0.2 -2,-0.2 0.895 110.7 47.8 -65.1 -37.2 5.2 -21.6 52.0 480 208 B A H >< S+ 0 0 66 -4,-1.9 3,-0.9 -5,-0.3 -2,-0.2 0.929 115.4 45.1 -68.1 -43.5 5.6 -20.7 55.8 481 209 B A H >< S+ 0 0 11 -4,-2.2 3,-2.1 1,-0.2 -2,-0.2 0.785 97.3 73.3 -70.2 -29.5 9.1 -19.1 55.1 482 210 B A T >X S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.3 4,-0.6 0.671 79.7 75.3 -61.6 -21.1 7.9 -17.2 52.0 483 211 B V H <> S+ 0 0 45 -3,-0.9 4,-2.5 -4,-0.4 -1,-0.3 0.748 78.7 76.8 -60.1 -21.6 6.0 -14.8 54.3 484 212 B A H <> S+ 0 0 8 -3,-2.1 4,-2.6 1,-0.2 -1,-0.3 0.777 84.9 60.6 -64.8 -30.8 9.4 -13.3 55.1 485 213 B L H <> S+ 0 0 3 -3,-1.3 4,-2.0 -4,-0.2 -1,-0.2 0.977 113.7 33.3 -61.7 -58.9 9.5 -11.4 51.8 486 214 B S H X S+ 0 0 4 -4,-0.6 4,-2.5 2,-0.2 -2,-0.2 0.856 118.7 52.9 -62.7 -39.1 6.4 -9.3 52.5 487 215 B A H X S+ 0 0 34 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.909 109.8 50.1 -62.7 -40.6 7.0 -9.2 56.2 488 216 B A H X S+ 0 0 0 -4,-2.6 4,-2.5 -5,-0.2 -2,-0.2 0.911 113.0 47.1 -62.0 -42.6 10.6 -7.8 55.5 489 217 B L H X S+ 0 0 2 -4,-2.0 4,-2.3 1,-0.2 -2,-0.2 0.916 114.0 44.8 -71.0 -47.4 9.2 -5.1 53.1 490 218 B T H X S+ 0 0 60 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.865 112.2 52.1 -60.6 -37.6 6.4 -3.9 55.4 491 219 B A H X S+ 0 0 35 -4,-2.3 4,-2.5 1,-0.2 3,-0.2 0.941 112.3 48.2 -62.6 -44.3 8.9 -3.9 58.4 492 220 B A H X S+ 0 0 0 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.884 106.2 55.7 -65.3 -41.4 11.2 -1.7 56.2 493 221 B A H < S+ 0 0 27 -4,-2.3 65,-0.3 1,-0.2 -1,-0.2 0.863 114.3 40.2 -66.3 -32.9 8.4 0.6 55.1 494 222 B H H >< S+ 0 0 150 -4,-1.6 3,-0.9 -3,-0.2 -1,-0.2 0.811 112.6 53.4 -79.8 -30.4 7.6 1.4 58.9 495 223 B A H >< S+ 0 0 26 -4,-2.5 3,-2.4 1,-0.2 -1,-0.2 0.660 85.1 89.4 -74.8 -17.0 11.1 1.5 60.0 496 224 B A G >< + 0 0 0 -4,-1.0 64,-2.6 1,-0.3 3,-1.6 0.640 68.8 75.2 -61.5 -16.4 11.9 4.2 57.2 497 225 B T G < S+ 0 0 116 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.807 95.9 53.1 -57.7 -28.0 10.9 7.0 59.6 498 226 B A G < S- 0 0 79 -3,-2.4 4,-0.3 1,-0.3 -1,-0.3 0.338 126.5 -95.6 -87.3 -1.9 14.4 6.2 61.1 499 227 B G <> - 0 0 19 -3,-1.6 4,-1.9 59,-0.2 -1,-0.3 -0.250 42.9 -62.6 111.8 175.3 16.1 6.5 57.6 500 228 B A H > S+ 0 0 32 34,-0.3 4,-2.6 1,-0.2 5,-0.2 0.882 128.2 49.9 -71.0 -34.5 17.1 4.4 54.6 501 229 B Q H > S+ 0 0 120 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.935 109.6 51.0 -74.0 -39.5 19.7 2.3 56.5 502 230 B A H > S+ 0 0 33 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.897 111.0 50.6 -56.2 -37.9 17.2 1.5 59.3 503 231 B A H X S+ 0 0 1 -4,-1.9 4,-2.4 2,-0.2 -2,-0.2 0.966 113.7 43.7 -67.9 -49.1 14.7 0.4 56.6 504 232 B L H X S+ 0 0 44 -4,-2.6 4,-2.6 1,-0.2 -2,-0.2 0.892 114.4 49.1 -64.2 -41.9 17.2 -1.9 54.9 505 233 B D H X S+ 0 0 93 -4,-2.9 4,-2.1 -5,-0.2 -1,-0.2 0.896 110.0 51.4 -67.2 -37.1 18.5 -3.3 58.1 506 234 B A H X S+ 0 0 27 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.927 112.6 47.1 -60.8 -47.5 14.9 -4.1 59.3 507 235 B A H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 5,-0.2 0.917 111.9 49.5 -60.4 -42.5 14.2 -5.9 56.0 508 236 B R H X S+ 0 0 97 -4,-2.6 4,-2.9 1,-0.2 -1,-0.2 0.888 107.3 54.7 -66.8 -38.6 17.4 -7.8 56.2 509 237 B A H X S+ 0 0 60 -4,-2.1 4,-0.7 1,-0.2 -1,-0.2 0.908 108.4 49.3 -59.1 -43.0 16.7 -8.9 59.8 510 238 B V H >< S+ 0 0 42 -4,-1.9 3,-1.1 2,-0.2 4,-0.3 0.938 113.0 45.1 -62.2 -48.0 13.4 -10.3 58.8 511 239 B L H >< S+ 0 0 5 -4,-2.3 3,-1.6 1,-0.3 -2,-0.2 0.898 109.5 57.9 -65.5 -35.4 14.8 -12.3 55.8 512 240 B D H 3< S+ 0 0 115 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.701 98.5 59.9 -64.3 -17.6 17.6 -13.4 58.1 513 241 B A T << S+ 0 0 87 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.474 93.0 84.7 -87.7 -1.6 15.0 -15.0 60.5 514 242 B A S X S- 0 0 22 -3,-1.6 3,-0.5 -4,-0.3 2,-0.3 -0.817 71.8-136.7-106.7 138.5 13.7 -17.3 57.7 515 243 B P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -34,-0.1 -0.680 83.3 15.3 -86.8 148.0 15.2 -20.7 56.8 516 244 B G T 3 S+ 0 0 64 -2,-0.3 2,-0.7 1,-0.2 31,-0.3 0.737 85.5 127.8 70.2 23.8 15.6 -21.7 53.1 517 245 B V < - 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