==== 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 07-JUL-05 2A86 . COMPND 2 MOLECULE: PANTOATE--BETA-ALANINE LIGASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 567 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23569.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 70.9 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 . 54 9.5 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 . 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 . 46 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 166 29.3 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 2 2 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 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 3 A I 0 0 137 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 125.3 12.9 46.8 60.0 2 4 A P - 0 0 39 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.092 360.0 -48.6 -74.5-168.9 15.3 49.8 59.2 3 5 A A - 0 0 60 2,-0.0 2,-0.4 -2,-0.0 18,-0.1 -0.434 53.5-173.6 -65.8 134.0 14.5 52.0 56.1 4 6 A F - 0 0 43 -2,-0.1 94,-0.1 -3,-0.1 5,-0.1 -0.970 4.6-167.4-124.0 119.8 13.8 50.2 52.9 5 7 A H > - 0 0 101 -2,-0.4 3,-1.3 92,-0.2 -2,-0.0 -0.890 20.5-138.6-105.1 104.8 13.4 52.5 49.8 6 8 A P T 3 S+ 0 0 87 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.279 83.8 20.9 -64.0 144.9 11.9 50.4 47.0 7 9 A G T 3 S+ 0 0 70 1,-0.3 2,-0.3 88,-0.1 89,-0.1 0.563 113.4 86.8 73.5 7.0 13.3 50.9 43.4 8 10 A E S < S- 0 0 113 -3,-1.3 2,-0.6 89,-0.1 -1,-0.3 -0.890 90.0 -94.7-129.4 161.1 16.5 52.3 45.0 9 11 A L - 0 0 27 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.705 36.4-166.2 -81.6 120.8 19.7 50.7 46.2 10 12 A N E -a 98 0A 10 87,-2.3 89,-2.8 -2,-0.6 2,-0.5 -0.933 5.3-157.0-104.4 128.5 19.6 50.2 50.0 11 13 A V E -a 99 0A 66 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.922 12.4-178.2-113.4 123.2 23.0 49.4 51.6 12 14 A Y E +a 100 0A 14 87,-2.6 89,-3.1 -2,-0.5 -2,-0.0 -0.987 18.4 175.6-121.3 132.8 23.0 47.5 54.9 13 15 A S + 0 0 56 -2,-0.4 90,-0.4 87,-0.2 -1,-0.1 0.765 61.4 83.3 -97.5 -34.1 26.0 46.5 56.9 14 16 A A S >> S- 0 0 38 1,-0.1 4,-1.9 88,-0.1 3,-0.6 -0.584 70.0-143.9 -79.8 127.7 24.3 45.0 60.0 15 17 A P H 3> S+ 0 0 15 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.906 103.4 54.3 -50.4 -43.7 23.3 41.3 59.6 16 18 A G H 3> S+ 0 0 33 555,-0.2 4,-2.1 1,-0.2 5,-0.2 0.852 105.9 53.0 -61.6 -37.8 20.2 42.1 61.8 17 19 A D H <> S+ 0 0 60 -3,-0.6 4,-2.2 2,-0.2 5,-0.2 0.970 113.3 40.5 -63.3 -52.8 19.2 45.0 59.4 18 20 A V H X S+ 0 0 0 -4,-1.9 4,-2.9 1,-0.2 -2,-0.2 0.877 114.1 54.5 -65.4 -34.7 19.3 42.9 56.2 19 21 A A H X S+ 0 0 3 -4,-2.6 4,-2.3 -5,-0.3 -1,-0.2 0.905 110.6 46.1 -64.0 -41.5 17.7 39.9 58.0 20 22 A D H X S+ 0 0 78 -4,-2.1 4,-2.2 -5,-0.2 -2,-0.2 0.907 114.8 45.8 -65.9 -45.9 14.7 42.1 59.1 21 23 A V H X S+ 0 0 1 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.909 112.7 50.9 -64.4 -47.5 14.2 43.7 55.7 22 24 A S H X S+ 0 0 0 -4,-2.9 4,-3.0 1,-0.2 -2,-0.2 0.914 111.8 47.6 -57.3 -45.3 14.5 40.3 54.0 23 25 A R H X S+ 0 0 134 -4,-2.3 4,-3.0 2,-0.2 -1,-0.2 0.912 110.8 51.2 -59.5 -44.4 11.9 38.8 56.4 24 26 A A H X S+ 0 0 33 -4,-2.2 4,-0.8 2,-0.2 -1,-0.2 0.911 113.0 45.8 -65.6 -40.1 9.6 41.7 55.9 25 27 A L H ><>S+ 0 0 16 -4,-2.4 5,-2.0 2,-0.2 3,-1.2 0.961 112.5 49.6 -65.8 -51.5 9.9 41.3 52.1 26 28 A R H ><5S+ 0 0 62 -4,-3.0 3,-2.0 1,-0.3 -2,-0.2 0.919 107.0 55.9 -53.5 -45.8 9.4 37.6 52.2 27 29 A L H 3<5S+ 0 0 111 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.719 106.3 52.3 -63.2 -19.5 6.2 38.0 54.4 28 30 A T T <<5S- 0 0 108 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.225 126.3 -96.7-103.2 16.4 4.7 40.3 51.8 29 31 A G T < 5S+ 0 0 63 -3,-2.0 2,-0.3 1,-0.3 -3,-0.2 0.440 78.3 133.3 92.2 1.2 5.2 37.8 48.9 30 32 A R < - 0 0 72 -5,-2.0 2,-0.6 28,-0.0 -1,-0.3 -0.629 54.1-128.8 -79.9 146.7 8.4 39.0 47.3 31 33 A R E -b 58 0A 89 26,-1.9 28,-2.2 -2,-0.3 2,-0.5 -0.856 20.5-137.7 -98.8 123.8 10.9 36.2 46.5 32 34 A V E -b 59 0A 0 -2,-0.6 119,-2.5 117,-0.2 120,-1.2 -0.642 16.9-164.1 -90.9 123.9 14.3 37.1 47.9 33 35 A M E -bc 60 152A 0 26,-3.2 28,-3.3 -2,-0.5 2,-0.5 -0.923 5.0-154.7-105.8 133.9 17.3 36.3 45.6 34 36 A L E -bc 61 153A 0 118,-2.5 120,-2.4 -2,-0.4 28,-0.2 -0.942 12.7-176.9-115.8 129.9 20.8 36.2 47.0 35 37 A V E -b 62 0A 0 26,-3.0 28,-1.8 -2,-0.5 2,-0.4 -0.897 15.8-155.0-121.5 94.7 24.0 36.8 45.0 36 38 A P E +b 63 0A 23 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.603 25.4 160.4 -72.7 127.3 27.2 36.3 47.1 37 39 A T E -b 64 0A 14 26,-1.6 28,-1.7 -2,-0.4 3,-0.1 -0.915 47.8-138.7-136.7 165.1 30.2 38.2 45.9 38 40 A M - 0 0 19 1,-0.4 26,-0.1 -2,-0.3 28,-0.1 0.005 57.1-122.7-104.8 26.7 33.6 39.5 47.0 39 41 A G S S+ 0 0 1 24,-0.4 -1,-0.4 1,-0.1 3,-0.1 -0.209 79.0 114.3 66.0-156.8 33.0 42.7 45.2 40 42 A A S S- 0 0 3 1,-0.1 -1,-0.1 -3,-0.1 -2,-0.1 0.973 70.5-150.1 48.0 56.2 35.3 44.3 42.5 41 43 A L + 0 0 11 42,-0.2 2,-0.2 3,-0.1 -1,-0.1 -0.263 28.9 166.5 -69.6 142.9 32.2 43.6 40.3 42 44 A H >> - 0 0 41 -3,-0.1 4,-2.0 151,-0.1 3,-0.6 -0.726 56.1 -75.9-138.9-175.7 32.4 42.9 36.6 43 45 A E H 3> S+ 0 0 81 1,-0.3 4,-1.5 2,-0.2 5,-0.1 0.733 125.6 63.2 -64.2 -23.4 30.1 41.5 33.9 44 46 A G H 3> S+ 0 0 12 2,-0.2 4,-1.1 1,-0.2 3,-0.3 0.937 106.6 43.5 -61.2 -48.4 30.5 38.0 35.2 45 47 A H H <> S+ 0 0 32 -3,-0.6 4,-2.0 1,-0.2 3,-0.5 0.900 109.9 58.2 -62.5 -39.3 28.9 39.1 38.5 46 48 A L H X S+ 0 0 2 -4,-2.0 4,-2.9 1,-0.2 -1,-0.2 0.789 96.4 60.8 -69.1 -25.6 26.3 41.0 36.6 47 49 A A H X S+ 0 0 24 -4,-1.5 4,-2.3 -3,-0.3 -1,-0.2 0.924 107.4 46.2 -62.3 -38.9 25.1 37.9 34.8 48 50 A L H X S+ 0 0 18 -4,-1.1 4,-2.5 -3,-0.5 -2,-0.2 0.929 112.0 51.1 -67.1 -44.1 24.2 36.5 38.2 49 51 A V H X S+ 0 0 2 -4,-2.0 4,-2.6 1,-0.2 -2,-0.2 0.927 112.3 46.2 -55.6 -48.3 22.5 39.7 39.2 50 52 A R H X S+ 0 0 98 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.906 110.0 52.8 -65.2 -40.0 20.5 39.7 36.0 51 53 A A H < S+ 0 0 26 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.897 112.9 45.5 -58.4 -43.8 19.5 36.0 36.4 52 54 A A H >< S+ 0 0 0 -4,-2.5 3,-1.3 1,-0.2 -2,-0.2 0.901 110.6 55.4 -63.2 -42.6 18.3 36.8 39.9 53 55 A K H 3< S+ 0 0 65 -4,-2.6 5,-0.3 1,-0.3 -2,-0.2 0.853 99.1 59.1 -63.2 -36.4 16.5 39.9 38.6 54 56 A R T 3< S+ 0 0 167 -4,-2.1 -1,-0.3 -5,-0.1 -2,-0.2 0.591 75.5 108.5 -76.6 -8.5 14.5 38.0 36.0 55 57 A V S X S- 0 0 2 -3,-1.3 3,-2.1 -4,-0.4 -24,-0.1 -0.560 85.0-109.4 -65.5 120.3 12.9 35.8 38.7 56 58 A P T 3 S+ 0 0 80 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 -0.250 100.2 9.6 -57.0 134.9 9.3 37.1 38.8 57 59 A G T 3 S+ 0 0 48 1,-0.2 -26,-1.9 -4,-0.1 -3,-0.1 0.578 97.9 158.8 73.7 10.5 8.5 39.0 42.0 58 60 A S E < -b 31 0A 13 -3,-2.1 2,-0.4 -5,-0.3 -26,-0.2 -0.309 34.2-163.6 -68.9 143.0 12.2 39.0 42.9 59 61 A V E -b 32 0A 0 -28,-2.2 -26,-3.2 2,-0.0 2,-0.6 -0.996 24.5-139.1-113.3 133.5 14.0 41.3 45.3 60 62 A V E -b 33 0A 0 -2,-0.4 38,-1.5 35,-0.2 2,-0.6 -0.814 18.0-171.6-101.6 124.6 17.7 41.0 44.7 61 63 A V E -bd 34 98A 0 -28,-3.3 -26,-3.0 -2,-0.6 2,-0.6 -0.956 4.1-169.8-110.1 117.9 20.3 41.0 47.5 62 64 A V E -bd 35 99A 0 36,-2.6 38,-2.9 -2,-0.6 2,-0.4 -0.946 10.2-153.8-104.0 118.9 23.9 41.2 46.5 63 65 A S E -bd 36 100A 1 -28,-1.8 -26,-1.6 -2,-0.6 2,-0.4 -0.774 7.4-167.2 -91.9 141.1 26.3 40.5 49.3 64 66 A I E +b 37 0A 26 36,-2.7 2,-0.3 -2,-0.4 -26,-0.2 -0.969 27.1 140.0-126.1 116.5 29.7 42.0 49.1 65 67 A F - 0 0 15 -28,-1.7 2,-1.4 -2,-0.4 -26,-0.1 -0.884 45.8-145.2-163.6 111.8 32.2 40.6 51.6 66 68 A V - 0 0 20 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.737 36.0-144.5 -82.9 93.0 35.9 39.8 51.1 67 69 A N > - 0 0 2 -2,-1.4 3,-1.5 1,-0.2 4,-0.3 -0.444 14.4-161.2 -73.3 109.6 35.6 36.9 53.5 68 70 A P G > S+ 0 0 32 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.814 83.8 68.3 -59.3 -27.8 38.9 36.5 55.5 69 71 A M G 3 S+ 0 0 24 1,-0.3 67,-0.3 67,-0.2 68,-0.2 0.748 96.1 52.4 -69.1 -24.0 38.2 32.9 56.5 70 72 A Q G < S+ 0 0 12 -3,-1.5 2,-0.4 66,-0.3 -1,-0.3 0.359 95.9 86.5 -93.2 5.4 38.6 31.6 52.9 71 73 A F S < S- 0 0 22 -3,-1.7 2,-0.4 -4,-0.3 3,-0.1 -0.868 71.2-140.7-100.9 133.6 42.0 33.3 52.6 72 74 A G - 0 0 46 -2,-0.4 4,-0.5 1,-0.1 5,-0.3 -0.769 38.2 -96.5 -84.0 141.1 45.2 31.6 53.7 73 75 A A S S+ 0 0 112 -2,-0.4 -1,-0.1 1,-0.1 0, 0.0 -0.030 88.4 91.2 -50.4 160.5 47.7 34.0 55.3 74 76 A G S S- 0 0 74 -3,-0.1 -1,-0.1 1,-0.0 -2,-0.1 0.630 111.4 -68.0 111.9 24.7 50.5 35.5 53.2 75 77 A G S > S+ 0 0 40 1,-0.1 4,-2.5 -4,-0.0 5,-0.1 0.326 98.9 120.0 86.6 -6.1 48.9 38.8 52.0 76 78 A D H > S+ 0 0 79 -4,-0.5 4,-0.7 2,-0.2 -3,-0.1 0.898 79.6 49.0 -51.6 -44.0 46.3 37.3 49.7 77 79 A L H >4 S+ 0 0 49 -5,-0.3 3,-0.9 1,-0.2 -1,-0.2 0.937 113.2 44.6 -66.7 -46.9 43.6 38.9 51.8 78 80 A D H 34 S+ 0 0 140 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.863 113.4 53.2 -64.0 -33.9 45.2 42.4 51.8 79 81 A A H 3< S+ 0 0 64 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.555 79.0 114.3 -76.1 -14.5 45.9 42.0 48.1 80 82 A Y S << S- 0 0 17 -3,-0.9 -40,-0.1 -4,-0.7 2,-0.1 -0.389 77.5-106.7 -62.8 135.8 42.3 41.3 47.1 81 83 A P - 0 0 11 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.372 34.9-168.0 -71.3 139.6 41.0 44.2 44.9 82 84 A R + 0 0 120 -43,-0.1 -43,-0.1 -3,-0.1 -44,-0.0 -0.982 22.0 157.2-130.4 120.5 38.5 46.5 46.5 83 85 A T > + 0 0 35 -2,-0.4 4,-2.2 1,-0.1 -42,-0.2 -0.504 8.3 164.5-137.2 64.1 36.5 49.0 44.5 84 86 A P H > S+ 0 0 76 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.821 73.3 52.2 -55.7 -40.7 33.4 49.8 46.6 85 87 A D H > S+ 0 0 132 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.928 112.3 43.4 -67.1 -44.7 32.3 52.9 44.8 86 88 A D H > S+ 0 0 105 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.881 112.6 56.2 -63.9 -36.7 32.3 51.3 41.4 87 89 A D H X S+ 0 0 3 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.960 109.9 42.9 -62.9 -51.6 30.6 48.2 42.9 88 90 A L H X S+ 0 0 35 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.893 112.1 55.2 -63.3 -36.9 27.6 50.2 44.3 89 91 A A H X S+ 0 0 50 -4,-2.0 4,-2.2 1,-0.2 -1,-0.2 0.904 108.7 47.9 -58.9 -45.6 27.4 52.3 41.0 90 92 A Q H X S+ 0 0 58 -4,-2.4 4,-1.7 2,-0.2 -1,-0.2 0.872 110.7 51.2 -62.3 -40.8 27.1 49.0 39.0 91 93 A L H <>S+ 0 0 0 -4,-2.0 5,-2.2 1,-0.2 4,-0.5 0.900 109.7 49.6 -66.2 -40.6 24.4 47.7 41.4 92 94 A R H ><5S+ 0 0 149 -4,-2.6 3,-1.4 1,-0.2 -1,-0.2 0.918 109.4 52.4 -57.9 -45.6 22.4 50.9 41.1 93 95 A A H 3<5S+ 0 0 83 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.827 107.9 52.7 -62.8 -31.7 22.7 50.7 37.2 94 96 A E T 3<5S- 0 0 42 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.535 114.0-114.9 -81.8 -6.8 21.3 47.2 37.4 95 97 A G T < 5 + 0 0 40 -3,-1.4 2,-0.2 -4,-0.5 -35,-0.2 0.710 56.8 161.8 82.2 20.8 18.2 48.1 39.5 96 98 A V < - 0 0 2 -5,-2.2 -1,-0.2 -6,-0.1 3,-0.1 -0.538 26.1-162.7 -76.6 138.6 19.3 46.0 42.5 97 99 A E + 0 0 20 -37,-0.5 -87,-2.3 -2,-0.2 2,-0.4 0.696 66.4 42.5 -99.3 -18.2 17.5 47.0 45.6 98 100 A I E -ad 10 61A 0 -38,-1.5 -36,-2.6 -89,-0.2 2,-0.5 -0.973 50.1-177.6-135.8 124.9 19.7 45.6 48.4 99 101 A A E -ad 11 62A 0 -89,-2.8 -87,-2.6 -2,-0.4 2,-0.6 -0.968 14.5-158.2-109.8 128.7 23.5 45.5 48.8 100 102 A F E +ad 12 63A 0 -38,-2.9 -36,-2.7 -2,-0.5 -87,-0.2 -0.917 17.1 171.4-109.5 114.5 24.6 43.6 52.0 101 103 A T - 0 0 35 -89,-3.1 -36,-0.1 -2,-0.6 -38,-0.1 -0.596 12.8-173.9-125.8 71.2 28.1 44.8 53.0 102 104 A P - 0 0 11 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.216 20.6-122.5 -68.6 154.7 28.9 43.3 56.4 103 105 A T > - 0 0 73 -90,-0.4 4,-1.6 1,-0.1 5,-0.2 -0.580 23.7-113.5 -86.4 165.2 32.0 44.1 58.5 104 106 A T H > S+ 0 0 74 1,-0.2 4,-2.6 -2,-0.2 3,-0.1 0.899 117.3 53.1 -60.8 -41.1 34.4 41.4 59.6 105 107 A A H 4 S+ 0 0 72 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.874 107.4 51.2 -67.4 -37.4 33.5 42.0 63.2 106 108 A A H 4 S+ 0 0 35 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.848 117.4 38.9 -70.0 -30.6 29.8 41.5 62.5 107 109 A M H < S+ 0 0 1 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.803 130.1 28.2 -85.2 -32.3 30.4 38.2 60.7 108 110 A Y >< + 0 0 32 -4,-2.6 3,-1.7 -5,-0.2 -1,-0.2 -0.428 66.6 146.8-127.0 54.6 33.1 36.8 63.0 109 111 A P T 3 S+ 0 0 91 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.746 84.4 39.2 -66.8 -21.1 32.4 38.3 66.4 110 112 A D T 3 S- 0 0 82 1,-0.5 -5,-0.1 -3,-0.1 -2,-0.0 0.091 108.5-128.1-112.8 20.7 33.7 35.2 68.1 111 113 A G S < S- 0 0 43 -3,-1.7 2,-0.9 -6,-0.1 -1,-0.5 -0.358 70.3 -18.4 67.3-148.2 36.6 34.5 65.7 112 114 A L S S+ 0 0 110 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.817 89.1 130.1 -94.0 107.5 36.6 31.0 64.2 113 115 A R + 0 0 58 -2,-0.9 2,-0.3 1,-0.5 -1,-0.1 0.431 66.9 20.5-120.2 -98.3 34.4 28.9 66.6 114 116 A T S S+ 0 0 6 335,-0.2 -1,-0.5 285,-0.1 2,-0.3 -0.602 81.3 169.7 -73.3 129.5 31.7 26.7 65.0 115 117 A T E -F 398 0B 20 283,-3.0 283,-3.2 -2,-0.3 2,-0.5 -0.868 37.1-101.2-135.0 170.5 32.6 26.2 61.3 116 118 A V E -F 397 0B 0 19,-0.4 23,-0.3 -2,-0.3 281,-0.2 -0.834 24.2-154.7 -94.6 130.4 31.5 24.1 58.4 117 119 A Q E -F 396 0B 83 279,-3.1 279,-2.8 -2,-0.5 18,-0.0 -0.909 17.4-148.7 -98.7 106.6 33.7 21.1 57.5 118 120 A P - 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0 0 16 -3,-0.9 2,-0.2 -4,-0.4 -3,-0.2 0.837 44.7-179.7 59.3 34.0 23.2 33.1 62.5 456 177 B L < - 0 0 11 -5,-1.9 2,-1.3 -6,-0.3 -1,-0.2 -0.491 29.4-135.0 -70.4 139.9 20.3 30.7 62.9 457 178 B D + 0 0 94 -2,-0.2 2,-0.3 -311,-0.1 -1,-0.1 -0.592 67.0 103.3 -97.4 73.2 16.9 32.2 63.5 458 179 B V - 0 0 20 -2,-1.3 2,-0.4 -7,-0.0 -25,-0.2 -0.975 67.3-125.0-148.7 142.8 15.6 29.9 66.4 459 180 B A E -n 433 0E 49 -27,-2.2 -25,-2.6 -2,-0.3 2,-0.6 -0.808 23.0-143.6 -86.9 133.0 15.4 30.5 70.2 460 181 B V E -n 434 0E 15 -2,-0.4 2,-0.6 -27,-0.2 -25,-0.2 -0.869 15.4-163.5-101.6 122.3 17.2 27.8 72.2 461 182 B V E -n 435 0E 43 -27,-3.1 -25,-2.8 -2,-0.6 2,-0.4 -0.948 5.1-154.1-114.2 120.5 15.4 27.0 75.4 462 183 B G E -n 436 0E 20 -2,-0.6 -25,-0.2 -27,-0.2 -27,-0.0 -0.799 9.5-154.9 -89.8 135.1 17.1 25.1 78.2 463 184 B V E -n 437 0E 11 -27,-2.4 -25,-3.4 -2,-0.4 -24,-0.4 -0.931 24.2-107.2-113.9 130.2 14.9 23.1 80.5 464 185 B P - 0 0 88 0, 0.0 2,-0.1 0, 0.0 -25,-0.0 -0.157 44.9 -88.6 -57.1 149.1 16.0 22.3 84.1 465 186 B T - 0 0 25 96,-0.1 2,-0.4 -28,-0.1 -131,-0.0 -0.325 34.1-136.6 -58.3 128.1 17.1 18.7 85.0 466 187 B V - 0 0 39 8,-0.1 8,-2.7 -3,-0.1 2,-0.3 -0.762 29.3-163.8 -85.6 133.6 14.4 16.4 86.0 467 188 B R B -O 473 0F 76 -2,-0.4 6,-0.2 6,-0.2 5,-0.1 -0.887 20.4-115.3-124.6 150.3 15.5 14.4 89.1 468 189 B E > - 0 0 83 4,-2.9 3,-2.2 -2,-0.3 -1,-0.1 -0.172 54.3 -85.2 -68.8 175.8 14.5 11.2 91.0 469 190 B A T 3 S+ 0 0 115 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.847 130.8 47.8 -65.0 -30.2 13.3 11.7 94.6 470 191 B D T 3 S- 0 0 72 2,-0.1 -1,-0.3 1,-0.0 24,-0.1 0.398 124.7 -98.0 -91.1 6.0 16.8 11.6 96.0 471 192 B G S < S+ 0 0 15 -3,-2.2 2,-0.2 1,-0.3 -2,-0.1 0.234 71.8 145.5 101.5 -14.1 18.2 14.1 93.4 472 193 B L - 0 0 7 -5,-0.1 -4,-2.9 1,-0.1 -1,-0.3 -0.433 58.0-111.5 -62.5 131.2 19.8 11.7 90.9 473 194 B A B -O 467 0F 3 -6,-0.2 -6,-0.2 -2,-0.2 -1,-0.1 -0.328 37.1-108.3 -64.7 129.7 19.4 13.2 87.5 474 195 B M + 0 0 33 -8,-2.7 2,-0.3 -6,-0.1 -8,-0.1 -0.374 54.4 151.3 -62.9 137.9 17.0 11.1 85.4 475 196 B S > - 0 0 30 -3,-0.1 3,-1.5 -2,-0.1 4,-0.3 -0.969 56.4-122.3-160.5 146.3 18.7 9.1 82.7 476 197 B S G > S+ 0 0 61 -2,-0.3 3,-0.9 1,-0.2 4,-0.2 0.780 111.7 66.6 -60.8 -21.2 18.0 5.8 80.9 477 198 B R G > S+ 0 0 119 1,-0.2 3,-1.9 2,-0.1 4,-0.4 0.730 77.9 81.0 -72.6 -20.9 21.5 4.8 82.1 478 199 B N G X S+ 0 0 15 -3,-1.5 3,-1.3 1,-0.3 -1,-0.2 0.795 82.2 64.6 -55.9 -27.2 20.3 4.8 85.8 479 200 B R G < S+ 0 0 185 -3,-0.9 -1,-0.3 -4,-0.3 -2,-0.1 0.645 89.2 66.2 -75.6 -12.7 18.8 1.3 85.3 480 201 B Y G < S+ 0 0 146 -3,-1.9 -1,-0.3 -4,-0.2 2,-0.2 0.662 82.1 101.3 -75.2 -17.0 22.2 -0.2 84.7 481 202 B L < - 0 0 20 -3,-1.3 73,-0.1 -4,-0.4 -3,-0.0 -0.491 68.0-138.2 -75.8 132.5 23.2 0.5 88.3 482 203 B D > - 0 0 77 -2,-0.2 4,-2.9 1,-0.1 5,-0.2 -0.236 39.2 -91.4 -74.3 172.9 23.2 -2.2 90.8 483 204 B P H > S+ 0 0 116 0, 0.0 4,-2.0 0, 0.0 5,-0.2 0.915 126.9 47.9 -59.7 -41.8 21.8 -1.3 94.3 484 205 B A H > S+ 0 0 71 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.919 115.7 45.4 -60.7 -46.1 25.3 -0.3 95.7 485 206 B Q H > S+ 0 0 45 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.888 110.4 53.1 -68.2 -38.0 26.0 1.8 92.7 486 207 B R H X S+ 0 0 65 -4,-2.9 4,-0.5 2,-0.2 -1,-0.2 0.879 111.3 46.6 -64.9 -34.9 22.6 3.4 92.7 487 208 B A H >< S+ 0 0 67 -4,-2.0 3,-1.0 -5,-0.2 4,-0.3 0.925 114.5 47.7 -68.9 -44.9 23.0 4.4 96.4 488 209 B A H >< S+ 0 0 10 -4,-2.5 3,-2.0 1,-0.2 -2,-0.2 0.837 100.0 68.7 -62.2 -34.8 26.6 5.7 95.6 489 210 B A H >X S+ 0 0 0 -4,-2.4 3,-1.4 1,-0.3 4,-0.6 0.706 80.7 74.5 -61.6 -25.9 25.2 7.6 92.5 490 211 B V H S+ 0 0 9 -3,-2.0 4,-2.6 -4,-0.3 -1,-0.3 0.790 84.6 60.0 -58.4 -31.8 26.7 11.6 95.5 492 213 B L H <> S+ 0 0 2 -3,-1.4 4,-1.9 2,-0.2 -1,-0.2 0.971 113.1 34.8 -60.7 -55.9 26.8 13.5 92.2 493 214 B S H X S+ 0 0 5 -4,-0.6 4,-2.6 2,-0.2 5,-0.2 0.875 118.5 52.9 -66.4 -37.6 23.7 15.5 92.9 494 215 B A H X S+ 0 0 35 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.891 109.4 49.5 -63.5 -39.8 24.5 15.7 96.6 495 216 B A H X S+ 0 0 1 -4,-2.6 4,-2.3 -5,-0.2 -2,-0.2 0.911 112.8 47.2 -66.9 -42.1 28.0 17.1 95.8 496 217 B L H X S+ 0 0 1 -4,-1.9 4,-2.5 -5,-0.2 -2,-0.2 0.928 114.0 45.3 -66.9 -46.5 26.6 19.7 93.4 497 218 B T H X S+ 0 0 63 -4,-2.6 4,-1.9 2,-0.2 5,-0.2 0.899 112.3 51.4 -67.5 -39.6 23.9 20.9 95.7 498 219 B A H X S+ 0 0 36 -4,-2.3 4,-2.8 -5,-0.2 -1,-0.2 0.941 111.4 49.8 -55.2 -46.1 26.3 21.1 98.7 499 220 B A H X S+ 0 0 0 -4,-2.3 4,-1.6 1,-0.2 -2,-0.2 0.920 105.2 56.4 -61.1 -44.8 28.7 23.1 96.4 500 221 B A H < S+ 0 0 27 -4,-2.5 65,-0.3 1,-0.2 -1,-0.2 0.901 114.9 38.4 -54.6 -42.6 25.9 25.5 95.4 501 222 B H H >< S+ 0 0 152 -4,-1.9 3,-0.9 1,-0.2 -1,-0.2 0.804 111.8 56.6 -82.0 -30.4 25.2 26.3 99.1 502 223 B A H >< S+ 0 0 27 -4,-2.8 3,-2.6 1,-0.2 -1,-0.2 0.742 85.8 87.6 -66.3 -23.5 28.9 26.3 100.1 503 224 B A G >< + 0 0 0 -4,-1.6 64,-1.9 1,-0.3 3,-1.7 0.627 67.0 75.6 -58.7 -17.0 29.5 29.0 97.4 504 225 B T G < S+ 0 0 113 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.778 96.0 52.1 -61.2 -25.0 28.7 31.8 99.8 505 226 B A G < S- 0 0 78 -3,-2.6 4,-0.3 1,-0.3 -1,-0.3 0.309 125.8 -94.9 -94.4 3.3 32.2 31.1 101.2 506 227 B G <> - 0 0 19 -3,-1.7 4,-2.1 59,-0.2 -1,-0.3 -0.288 44.5 -61.0 112.1 173.6 33.8 31.4 97.7 507 228 B A H > S+ 0 0 31 34,-0.3 4,-2.7 1,-0.2 5,-0.2 0.880 127.3 50.1 -62.7 -41.2 34.8 29.1 94.8 508 229 B Q H > S+ 0 0 113 1,-0.2 4,-3.0 2,-0.2 5,-0.2 0.913 109.3 51.7 -67.3 -41.4 37.3 27.0 96.6 509 230 B A H > S+ 0 0 35 -4,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.920 110.9 49.7 -60.7 -38.5 34.9 26.2 99.4 510 231 B A H X S+ 0 0 2 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.947 113.2 45.2 -63.4 -47.0 32.3 25.1 96.8 511 232 B L H X S+ 0 0 24 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.914 113.8 48.6 -66.4 -40.2 34.8 22.9 95.0 512 233 B D H X S+ 0 0 78 -4,-3.0 4,-2.4 2,-0.2 -1,-0.2 0.877 109.6 52.6 -67.9 -42.3 36.1 21.4 98.2 513 234 B A H X S+ 0 0 26 -4,-2.5 4,-1.9 -5,-0.2 -2,-0.2 0.951 111.4 46.8 -52.2 -50.7 32.6 20.7 99.5 514 235 B A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 5,-0.2 0.932 112.5 49.8 -61.8 -44.4 31.7 18.9 96.2 515 236 B R H X S+ 0 0 104 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.888 107.2 54.6 -61.4 -38.1 34.9 16.9 96.4 516 237 B A H X S+ 0 0 59 -4,-2.4 4,-0.6 2,-0.2 -1,-0.2 0.894 109.2 46.9 -64.8 -39.2 34.3 15.9 100.0 517 238 B V H >< S+ 0 0 42 -4,-1.9 3,-1.3 2,-0.2 4,-0.2 0.950 112.8 48.6 -68.9 -46.1 30.8 14.5 99.1 518 239 B L H >< S+ 0 0 10 -4,-2.4 3,-1.8 1,-0.3 -2,-0.2 0.926 108.5 57.0 -55.5 -41.6 32.2 12.6 96.1 519 240 B D H 3< S+ 0 0 139 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.653 98.1 61.1 -62.9 -17.2 35.0 11.3 98.4 520 241 B A T << S+ 0 0 88 -3,-1.3 -1,-0.3 -4,-0.6 -2,-0.2 0.454 91.9 83.8 -89.9 0.9 32.3 9.8 100.8 521 242 B A S X S- 0 0 21 -3,-1.8 3,-0.6 -4,-0.2 2,-0.2 -0.860 73.4-134.8-109.6 137.3 31.0 7.5 98.1 522 243 B P T 3 S+ 0 0 101 0, 0.0 3,-0.1 0, 0.0 -34,-0.1 -0.598 82.7 13.0 -85.5 152.4 32.5 4.0 97.2 523 244 B G T 3 S+ 0 0 66 -2,-0.2 2,-0.6 1,-0.2 31,-0.4 0.733 85.5 130.9 57.4 29.4 33.1 2.9 93.5 524 245 B V < - 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