==== 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 22-OCT-02 1N2B . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 567 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23617.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 399 70.4 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 . 52 9.2 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 . 45 7.9 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 . 169 29.8 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 3 0 0 0 1 3 0 7 1 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 1 1 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 0 150 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 122.0 12.5 47.1 59.8 2 4 A P - 0 0 26 0, 0.0 10,-0.0 0, 0.0 0, 0.0 -0.284 360.0 -66.2 -71.2 169.6 15.2 49.6 58.8 3 5 A A - 0 0 73 1,-0.0 2,-0.4 2,-0.0 18,-0.1 -0.256 56.6-170.4 -54.4 137.1 14.4 52.2 56.2 4 6 A F - 0 0 49 -3,-0.1 94,-0.1 6,-0.0 -1,-0.0 -0.973 10.1-165.2-135.8 120.5 13.8 50.6 52.9 5 7 A H > - 0 0 105 -2,-0.4 3,-1.8 92,-0.2 -2,-0.0 -0.858 19.0-141.3-108.6 99.5 13.4 52.7 49.7 6 8 A P T 3 S+ 0 0 95 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.248 85.2 23.6 -58.8 142.4 11.9 50.6 46.9 7 9 A G T 3 S+ 0 0 47 1,-0.3 2,-0.2 88,-0.1 88,-0.0 0.252 111.8 84.3 86.6 -13.8 13.4 51.2 43.4 8 10 A E S < S- 0 0 117 -3,-1.8 2,-0.6 89,-0.1 -1,-0.3 -0.745 91.2 -93.3-116.8 164.6 16.7 52.5 44.9 9 11 A L - 0 0 35 -2,-0.2 2,-0.5 -3,-0.1 89,-0.2 -0.700 38.8-163.4 -81.9 119.4 19.8 50.8 46.2 10 12 A N E -a 98 0A 11 87,-2.6 89,-2.6 -2,-0.6 2,-0.5 -0.918 3.5-158.6-103.2 124.2 19.5 50.2 49.9 11 13 A V E +a 99 0A 70 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.902 13.1 176.9-107.7 124.3 22.8 49.5 51.6 12 14 A Y E +a 100 0A 13 87,-2.4 89,-2.5 -2,-0.5 -2,-0.0 -0.987 16.4 177.5-126.9 135.9 22.8 47.7 55.0 13 15 A S + 0 0 58 -2,-0.4 90,-0.4 87,-0.2 -1,-0.1 0.709 61.1 86.3-105.4 -28.7 25.9 46.6 57.0 14 16 A A S >> S- 0 0 42 1,-0.2 4,-1.7 88,-0.1 3,-0.7 -0.594 70.8-143.9 -77.8 124.1 24.2 45.2 60.0 15 17 A P H 3> S+ 0 0 21 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.900 102.0 56.4 -51.5 -41.5 23.2 41.5 59.6 16 18 A G H 3> S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.858 104.5 52.8 -58.1 -38.8 20.1 42.2 61.7 17 19 A D H <> S+ 0 0 64 -3,-0.7 4,-2.4 2,-0.2 5,-0.2 0.935 112.9 40.9 -64.7 -48.1 19.0 45.0 59.3 18 20 A V H X S+ 0 0 0 -4,-1.7 4,-2.8 2,-0.2 5,-0.2 0.890 114.8 54.2 -70.0 -32.8 19.2 42.9 56.1 19 21 A A H X S+ 0 0 17 -4,-2.5 4,-2.5 -5,-0.3 5,-0.2 0.948 111.3 44.6 -63.2 -49.3 17.7 39.9 58.0 20 22 A D H X S+ 0 0 88 -4,-2.5 4,-2.5 2,-0.2 -2,-0.2 0.915 115.3 47.1 -62.3 -45.0 14.7 42.0 59.1 21 23 A V H X S+ 0 0 3 -4,-2.4 4,-2.7 2,-0.2 5,-0.2 0.925 112.9 49.1 -63.6 -44.3 14.2 43.6 55.7 22 24 A S H X S+ 0 0 0 -4,-2.8 4,-2.7 -5,-0.2 -2,-0.2 0.917 112.1 47.9 -61.7 -43.3 14.5 40.2 53.9 23 25 A R H X S+ 0 0 78 -4,-2.5 4,-2.4 -5,-0.2 -1,-0.2 0.941 112.0 50.2 -62.2 -47.0 12.0 38.6 56.3 24 26 A A H X S+ 0 0 25 -4,-2.5 4,-1.0 1,-0.2 -2,-0.2 0.931 112.6 46.2 -58.6 -46.8 9.5 41.4 55.9 25 27 A L H ><>S+ 0 0 16 -4,-2.7 5,-1.7 1,-0.2 3,-0.8 0.930 111.8 51.2 -61.2 -44.7 9.8 41.3 52.1 26 28 A R H ><5S+ 0 0 48 -4,-2.7 3,-1.4 1,-0.2 -1,-0.2 0.888 106.2 55.8 -60.3 -37.2 9.4 37.5 52.1 27 29 A L H 3<5S+ 0 0 126 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.718 104.5 53.5 -69.1 -22.3 6.2 37.8 54.3 28 30 A T T <<5S- 0 0 108 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.340 126.6 -98.2 -94.3 6.1 4.6 40.2 51.7 29 31 A G T < 5S+ 0 0 62 -3,-1.4 -3,-0.2 1,-0.3 -2,-0.1 0.281 78.4 133.8 100.7 -12.3 5.2 37.6 48.9 30 32 A R < - 0 0 76 -5,-1.7 2,-0.6 1,-0.1 -1,-0.3 -0.434 54.1-128.0 -71.2 148.6 8.4 38.9 47.2 31 33 A R E -b 58 0A 84 26,-2.4 28,-2.2 25,-0.1 2,-0.4 -0.888 19.7-139.0-101.7 122.8 11.0 36.2 46.5 32 34 A V E -b 59 0A 0 -2,-0.6 119,-2.7 117,-0.2 120,-1.2 -0.688 16.5-166.4 -86.5 128.4 14.4 37.1 47.8 33 35 A M E -bc 60 152A 0 26,-2.4 28,-3.0 -2,-0.4 2,-0.5 -0.922 5.6-154.3-113.4 137.5 17.4 36.3 45.6 34 36 A L E -bc 61 153A 0 118,-2.3 120,-2.4 -2,-0.4 28,-0.2 -0.952 13.0-175.1-119.0 132.4 20.9 36.3 46.9 35 37 A V E -b 62 0A 0 26,-2.7 28,-1.9 -2,-0.5 2,-0.4 -0.916 17.3-155.6-120.3 101.1 24.1 36.9 45.0 36 38 A P E +b 63 0A 21 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.628 24.6 160.4 -81.3 130.5 27.2 36.4 47.2 37 39 A T E -b 64 0A 13 26,-1.5 28,-1.6 -2,-0.4 3,-0.1 -0.918 46.9-138.5-140.7 167.4 30.2 38.3 46.1 38 40 A M - 0 0 31 1,-0.5 26,-0.1 -2,-0.3 28,-0.1 -0.057 59.4-115.8-111.9 27.4 33.6 39.5 47.5 39 41 A G S S+ 0 0 2 24,-0.4 -1,-0.5 1,-0.1 3,-0.1 -0.221 82.0 112.7 72.8-165.2 33.2 42.8 45.5 40 42 A A - 0 0 0 1,-0.1 -1,-0.1 -3,-0.1 2,-0.1 0.965 66.1-154.7 57.3 53.2 35.4 44.1 42.7 41 43 A L + 0 0 11 42,-0.2 2,-0.2 3,-0.1 -1,-0.1 -0.307 24.2 167.8 -68.4 136.8 32.4 43.5 40.5 42 44 A H >> - 0 0 35 -3,-0.1 4,-1.8 -2,-0.1 3,-1.0 -0.755 56.1 -73.4-133.5-177.3 32.7 43.0 36.7 43 45 A E H 3> S+ 0 0 75 1,-0.3 4,-1.6 -2,-0.2 5,-0.1 0.757 126.5 62.6 -53.7 -29.0 30.3 41.8 33.9 44 46 A G H 3> S+ 0 0 13 1,-0.2 4,-1.1 2,-0.2 -1,-0.3 0.923 105.7 44.5 -64.5 -43.0 30.4 38.2 35.3 45 47 A H H <> S+ 0 0 30 -3,-1.0 4,-2.4 1,-0.2 3,-0.3 0.885 108.5 58.5 -66.6 -37.3 28.8 39.3 38.5 46 48 A L H X S+ 0 0 4 -4,-1.8 4,-2.9 1,-0.2 -1,-0.2 0.844 100.7 56.1 -62.4 -31.3 26.3 41.4 36.6 47 49 A A H X S+ 0 0 22 -4,-1.6 4,-2.3 2,-0.2 -1,-0.2 0.863 107.4 48.9 -66.1 -36.6 25.2 38.3 34.8 48 50 A L H X S+ 0 0 15 -4,-1.1 4,-2.1 -3,-0.3 -2,-0.2 0.932 112.0 49.3 -66.3 -45.8 24.5 36.7 38.2 49 51 A V H X S+ 0 0 2 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.922 112.0 47.9 -57.5 -46.5 22.6 39.8 39.2 50 52 A R H X S+ 0 0 98 -4,-2.9 4,-1.9 1,-0.2 -1,-0.2 0.904 108.7 53.2 -64.7 -39.1 20.6 39.8 36.0 51 53 A A H < S+ 0 0 25 -4,-2.3 4,-0.3 1,-0.2 -1,-0.2 0.891 113.1 45.6 -61.2 -38.8 19.7 36.1 36.4 52 54 A A H >< S+ 0 0 0 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.928 109.4 54.3 -67.5 -47.0 18.4 36.9 39.8 53 55 A K H 3< S+ 0 0 110 -4,-2.9 5,-0.3 1,-0.3 -2,-0.2 0.800 100.3 60.5 -60.4 -32.1 16.5 40.0 38.7 54 56 A R T 3< S+ 0 0 163 -4,-1.9 -1,-0.3 -5,-0.2 -2,-0.2 0.581 75.4 105.5 -75.1 -10.7 14.6 38.0 36.0 55 57 A V S X S- 0 0 2 -3,-1.6 3,-1.6 -4,-0.3 -24,-0.1 -0.602 88.1-104.7 -70.2 123.1 13.0 35.7 38.6 56 58 A P T 3 S+ 0 0 82 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 -0.202 99.5 7.2 -53.1 132.1 9.4 37.0 38.8 57 59 A G T 3 S+ 0 0 49 1,-0.2 -26,-2.4 -4,-0.1 2,-0.1 0.710 96.5 157.7 70.3 20.1 8.5 39.0 41.9 58 60 A S E < -b 31 0A 17 -3,-1.6 2,-0.4 -5,-0.3 -26,-0.2 -0.411 34.6-163.1 -79.5 148.7 12.2 38.9 42.9 59 61 A V E -b 32 0A 0 -28,-2.2 -26,-2.4 -2,-0.1 2,-0.5 -0.994 25.8-138.0-123.0 129.9 13.9 41.4 45.2 60 62 A V E -b 33 0A 6 -2,-0.4 38,-1.5 35,-0.2 2,-0.5 -0.815 18.3-170.8-101.1 130.6 17.7 41.1 44.8 61 63 A V E -bd 34 98A 0 -28,-3.0 -26,-2.7 -2,-0.5 2,-0.6 -0.959 3.3-170.0-113.9 121.6 20.3 41.1 47.6 62 64 A V E -bd 35 99A 1 36,-2.4 38,-2.6 -2,-0.5 2,-0.4 -0.957 9.7-154.8-110.0 122.6 23.9 41.3 46.6 63 65 A S E -bd 36 100A 1 -28,-1.9 -26,-1.5 -2,-0.6 2,-0.4 -0.773 7.2-168.0 -97.5 143.3 26.3 40.7 49.5 64 66 A I E +b 37 0A 26 36,-2.7 2,-0.3 -2,-0.4 -26,-0.2 -0.974 27.3 140.0-129.5 114.9 29.8 42.2 49.3 65 67 A F - 0 0 14 -28,-1.6 2,-1.6 -2,-0.4 -26,-0.1 -0.852 46.5-141.9-159.7 114.1 32.2 40.9 51.9 66 68 A V - 0 0 22 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.679 33.3-143.6 -82.7 96.7 35.8 40.0 51.5 67 69 A N > - 0 0 2 -2,-1.6 3,-1.5 1,-0.2 4,-0.2 -0.461 13.7-161.7 -67.0 105.2 35.7 36.9 53.7 68 70 A P G > S+ 0 0 35 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.815 82.8 68.8 -56.8 -31.9 38.9 36.6 55.7 69 71 A M G 3 S+ 0 0 25 1,-0.3 67,-0.2 67,-0.2 68,-0.2 0.709 93.9 54.9 -64.2 -21.6 38.3 33.0 56.6 70 72 A Q G < S+ 0 0 24 -3,-1.5 2,-0.5 66,-0.3 -1,-0.3 0.367 90.1 88.1 -94.8 6.9 38.8 31.7 53.0 71 73 A F < - 0 0 35 -3,-1.7 3,-0.1 -4,-0.2 59,-0.0 -0.886 66.3-151.6-103.7 133.6 42.2 33.3 52.6 72 74 A G S S+ 0 0 72 -2,-0.5 2,-0.3 1,-0.2 -1,-0.1 0.777 79.1 22.2 -75.1 -27.3 45.1 31.1 53.8 73 75 A A S >> S- 0 0 54 1,-0.1 4,-1.7 -5,-0.0 3,-1.0 -0.997 74.7-120.5-143.4 146.4 47.4 34.1 54.7 74 76 A G H 3> S+ 0 0 45 -2,-0.3 4,-2.6 1,-0.3 5,-0.2 0.770 110.5 66.4 -53.5 -27.3 46.8 37.7 55.6 75 77 A G H 3> S+ 0 0 50 1,-0.2 4,-1.7 2,-0.2 -1,-0.3 0.917 102.6 44.0 -62.6 -43.5 49.0 38.6 52.6 76 78 A D H <> S+ 0 0 106 -3,-1.0 4,-1.0 2,-0.2 -1,-0.2 0.886 112.7 53.6 -67.8 -37.6 46.4 37.3 50.1 77 79 A L H >< S+ 0 0 34 -4,-1.7 3,-0.5 1,-0.2 -2,-0.2 0.914 109.5 46.6 -64.3 -43.8 43.6 38.9 52.1 78 80 A D H 3< S+ 0 0 133 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.865 111.3 53.8 -67.3 -30.7 45.3 42.3 51.9 79 81 A A H 3< S+ 0 0 64 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.645 79.1 114.8 -78.5 -15.5 46.0 41.9 48.2 80 82 A Y S << S- 0 0 55 -4,-1.0 -40,-0.1 -3,-0.5 -14,-0.0 -0.301 77.2-105.5 -59.4 134.0 42.4 41.1 47.3 81 83 A P - 0 0 12 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.307 35.8-169.4 -64.5 139.2 41.1 43.9 45.0 82 84 A R + 0 0 120 -3,-0.1 -43,-0.1 -43,-0.1 -44,-0.0 -0.982 22.5 155.6-134.0 122.1 38.7 46.3 46.5 83 85 A T > + 0 0 34 -2,-0.4 4,-2.3 1,-0.1 3,-0.3 -0.498 10.2 163.5-142.3 62.2 36.6 48.9 44.5 84 86 A P H > S+ 0 0 75 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.850 72.0 52.1 -52.0 -45.3 33.6 49.6 46.7 85 87 A D H > S+ 0 0 133 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.882 112.1 44.4 -65.9 -39.0 32.5 52.8 44.9 86 88 A D H > S+ 0 0 105 -3,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.884 110.7 57.8 -71.0 -37.6 32.5 51.2 41.5 87 89 A D H X S+ 0 0 3 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.955 109.5 41.8 -57.7 -51.3 30.7 48.2 42.9 88 90 A L H X S+ 0 0 54 -4,-2.4 4,-2.6 1,-0.2 -1,-0.2 0.864 111.5 56.7 -66.1 -32.0 27.8 50.1 44.3 89 91 A A H X S+ 0 0 60 -4,-1.5 4,-2.1 -5,-0.2 -1,-0.2 0.915 108.5 47.7 -64.1 -39.9 27.6 52.2 41.1 90 92 A Q H X S+ 0 0 59 -4,-2.4 4,-1.4 2,-0.2 -1,-0.2 0.883 110.9 51.2 -68.1 -38.2 27.2 49.1 39.1 91 93 A L H <>S+ 0 0 0 -4,-2.1 5,-2.2 -5,-0.2 4,-0.4 0.917 109.8 48.5 -67.3 -40.7 24.5 47.8 41.4 92 94 A R H ><5S+ 0 0 97 -4,-2.6 3,-1.5 1,-0.2 -1,-0.2 0.922 109.6 53.2 -64.7 -39.2 22.5 51.0 41.2 93 95 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.823 108.1 53.0 -64.0 -26.3 22.8 50.8 37.4 94 96 A E T 3<5S- 0 0 31 -4,-1.4 -1,-0.3 -5,-0.1 -2,-0.2 0.460 114.9-114.3 -89.0 -0.2 21.4 47.3 37.5 95 97 A G T < 5 + 0 0 22 -3,-1.5 2,-0.2 -4,-0.4 -35,-0.2 0.703 55.9 164.4 77.4 17.2 18.4 48.2 39.5 96 98 A V < - 0 0 3 -5,-2.2 -1,-0.2 -6,-0.2 3,-0.1 -0.502 23.6-163.6 -69.5 135.0 19.5 46.2 42.6 97 99 A E + 0 0 28 -37,-0.5 -87,-2.6 -2,-0.2 2,-0.4 0.713 67.3 38.8 -94.7 -20.8 17.5 47.2 45.6 98 100 A I E -ad 10 61A 0 -38,-1.5 -36,-2.4 -89,-0.2 2,-0.4 -0.979 51.0-179.3-138.3 128.7 19.7 45.7 48.4 99 101 A A E -ad 11 62A 0 -89,-2.6 -87,-2.4 -2,-0.4 2,-0.6 -0.984 16.4-155.4-118.1 131.3 23.5 45.5 49.0 100 102 A F E +ad 12 63A 0 -38,-2.6 -36,-2.7 -2,-0.4 -87,-0.2 -0.939 16.9 174.0-110.9 114.0 24.5 43.8 52.2 101 103 A T - 0 0 36 -89,-2.5 -36,-0.1 -2,-0.6 -38,-0.1 -0.645 11.3-175.7-123.0 73.3 28.0 45.0 53.2 102 104 A P - 0 0 11 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.240 22.5-121.2 -70.8 156.8 28.8 43.5 56.7 103 105 A T > - 0 0 78 -90,-0.4 4,-1.6 1,-0.1 5,-0.2 -0.533 25.1-113.5 -88.2 162.4 31.9 44.2 58.7 104 106 A T H > S+ 0 0 74 1,-0.2 4,-2.8 2,-0.2 -1,-0.1 0.894 117.8 54.0 -62.8 -38.9 34.3 41.5 59.7 105 107 A A H 4 S+ 0 0 70 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.877 105.8 51.7 -64.6 -36.9 33.4 42.0 63.3 106 108 A A H 4 S+ 0 0 36 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.842 117.4 39.3 -69.2 -31.9 29.7 41.6 62.6 107 109 A M H < S+ 0 0 1 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.802 129.8 27.3 -87.4 -30.3 30.3 38.3 60.8 108 110 A Y >< + 0 0 31 -4,-2.8 3,-1.7 -5,-0.2 -1,-0.2 -0.423 66.1 148.0-129.5 57.0 33.0 36.9 63.1 109 111 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.772 85.3 38.6 -61.8 -26.0 32.4 38.4 66.6 110 112 A D T 3 S- 0 0 86 1,-0.4 -5,-0.1 -3,-0.1 345,-0.0 0.094 108.6-128.7-112.2 24.1 33.7 35.2 68.2 111 113 A G < - 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0 0 18 -3,-1.1 73,-0.1 -4,-0.3 -3,-0.0 -0.469 63.5-142.3 -68.5 128.3 23.4 0.7 88.0 484 203 B D > - 0 0 76 -2,-0.2 4,-3.2 1,-0.1 5,-0.3 -0.312 39.7 -87.2 -78.8 174.3 23.3 -2.2 90.5 485 204 B P H > S+ 0 0 116 0, 0.0 4,-2.1 0, 0.0 5,-0.2 0.877 128.0 46.2 -50.7 -48.4 22.0 -1.4 94.1 486 205 B A H > S+ 0 0 73 2,-0.2 4,-2.4 1,-0.2 5,-0.1 0.889 116.2 46.0 -63.4 -41.1 25.4 -0.3 95.5 487 206 B Q H > S+ 0 0 44 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.903 110.7 53.0 -69.8 -40.1 26.2 1.8 92.5 488 207 B R H < S+ 0 0 66 -4,-3.2 4,-0.4 2,-0.2 -2,-0.2 0.876 111.4 46.4 -63.6 -35.8 22.7 3.4 92.5 489 208 B A H >< S+ 0 0 64 -4,-2.1 3,-1.2 -5,-0.3 4,-0.3 0.934 114.0 47.7 -70.6 -42.7 23.1 4.4 96.1 490 209 B A H >< S+ 0 0 11 -4,-2.4 3,-2.0 1,-0.2 4,-0.2 0.815 99.0 70.1 -66.0 -29.2 26.6 5.8 95.5 491 210 B A T >X S+ 0 0 0 -4,-2.2 3,-1.3 1,-0.3 4,-0.6 0.676 79.4 75.3 -64.1 -20.0 25.4 7.7 92.5 492 211 B V H <> S+ 0 0 46 -3,-1.2 4,-2.5 -4,-0.4 -1,-0.3 0.769 79.4 78.3 -61.9 -24.7 23.4 10.1 94.7 493 212 B A H <> S+ 0 0 6 -3,-2.0 4,-2.3 -4,-0.3 -1,-0.2 0.815 84.6 59.4 -55.4 -31.7 26.9 11.6 95.5 494 213 B L H <> S+ 0 0 3 -3,-1.3 4,-1.9 -4,-0.2 -1,-0.2 0.973 112.9 34.9 -64.3 -51.5 27.0 13.5 92.2 495 214 B S H X S+ 0 0 6 -4,-0.6 4,-2.5 1,-0.2 5,-0.2 0.881 117.6 53.5 -69.8 -37.4 23.9 15.5 92.9 496 215 B A H X S+ 0 0 36 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.874 109.5 50.1 -63.2 -36.2 24.5 15.8 96.6 497 216 B A H X S+ 0 0 1 -4,-2.3 4,-2.3 -5,-0.3 -1,-0.2 0.912 111.6 47.5 -68.9 -40.6 28.0 17.1 95.8 498 217 B L H X S+ 0 0 1 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.921 113.9 45.3 -67.6 -45.3 26.6 19.7 93.4 499 218 B T H X S+ 0 0 65 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.880 111.9 52.5 -66.6 -36.0 23.9 21.0 95.7 500 219 B A H X S+ 0 0 35 -4,-2.1 4,-2.5 -5,-0.2 -2,-0.2 0.941 111.2 48.2 -64.3 -41.4 26.3 21.1 98.7 501 220 B A H X S+ 0 0 0 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.900 105.7 57.0 -64.6 -40.6 28.7 23.2 96.5 502 221 B A H < S+ 0 0 28 -4,-2.3 65,-0.3 1,-0.2 -1,-0.2 0.866 114.7 38.8 -59.4 -38.7 25.9 25.6 95.5 503 222 B H H >< S+ 0 0 150 -4,-1.6 3,-1.0 1,-0.2 -1,-0.2 0.809 112.0 55.2 -82.2 -30.9 25.2 26.3 99.1 504 223 B A H >< S+ 0 0 27 -4,-2.5 3,-2.4 1,-0.2 -2,-0.2 0.704 86.4 89.8 -71.0 -18.1 28.8 26.3 100.2 505 224 B A G >< + 0 0 0 -4,-1.3 64,-2.5 1,-0.3 3,-1.8 0.629 65.4 75.1 -56.4 -21.4 29.4 29.0 97.5 506 225 B T G < S+ 0 0 110 -3,-1.0 -1,-0.3 1,-0.3 -2,-0.1 0.770 96.3 53.4 -61.3 -22.1 28.6 31.9 99.8 507 226 B A G < S- 0 0 79 -3,-2.4 -1,-0.3 1,-0.3 4,-0.3 0.369 124.3 -91.8 -93.4 3.0 32.1 31.1 101.2 508 227 B G <> - 0 0 20 -3,-1.8 4,-1.9 1,-0.1 -1,-0.3 -0.349 42.6 -66.1 112.5 170.1 33.8 31.3 97.8 509 228 B A H > S+ 0 0 33 34,-0.3 4,-2.5 1,-0.2 5,-0.2 0.873 126.8 50.9 -65.2 -40.3 34.8 29.2 94.8 510 229 B Q H > S+ 0 0 111 1,-0.2 4,-3.2 2,-0.2 5,-0.2 0.927 109.8 50.7 -66.4 -40.9 37.3 27.1 96.7 511 230 B A H > S+ 0 0 32 -4,-0.3 4,-2.4 2,-0.2 -1,-0.2 0.907 110.5 49.7 -62.7 -38.9 34.9 26.3 99.4 512 231 B A H X S+ 0 0 2 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.941 113.9 45.5 -65.3 -46.1 32.3 25.2 96.8 513 232 B L H X S+ 0 0 25 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.920 113.3 48.5 -63.6 -45.0 34.8 23.0 95.1 514 233 B D H X S+ 0 0 79 -4,-3.2 4,-2.2 1,-0.2 -1,-0.2 0.878 110.2 52.4 -65.2 -37.5 36.1 21.5 98.3 515 234 B A H X S+ 0 0 27 -4,-2.4 4,-1.9 -5,-0.2 -1,-0.2 0.923 111.8 45.3 -63.3 -44.7 32.6 20.7 99.5 516 235 B A H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 5,-0.2 0.925 112.7 51.4 -66.8 -41.1 31.7 18.9 96.3 517 236 B R H X S+ 0 0 106 -4,-2.6 4,-2.5 1,-0.2 -1,-0.2 0.900 107.8 52.9 -61.4 -39.5 34.9 17.0 96.4 518 237 B A H X S+ 0 0 59 -4,-2.2 4,-0.7 2,-0.2 -1,-0.2 0.901 108.9 49.3 -63.9 -42.5 34.3 15.9 100.0 519 238 B V H >< S+ 0 0 41 -4,-1.9 3,-1.1 2,-0.2 -1,-0.2 0.946 112.7 46.2 -62.7 -47.4 30.9 14.6 99.1 520 239 B L H >< S+ 0 0 9 -4,-2.3 3,-1.6 1,-0.3 -2,-0.2 0.892 108.9 57.6 -61.3 -38.8 32.2 12.6 96.1 521 240 B D H 3< S+ 0 0 140 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.644 98.1 61.8 -66.6 -15.1 35.1 11.4 98.4 522 241 B A T << S+ 0 0 87 -3,-1.1 -1,-0.3 -4,-0.7 -2,-0.2 0.440 91.9 82.8 -89.3 -0.7 32.5 9.9 100.8 523 242 B A S X S- 0 0 21 -3,-1.6 3,-0.6 -4,-0.2 2,-0.2 -0.867 73.3-134.6-108.8 139.7 31.2 7.5 98.1 524 243 B P T 3 S+ 0 0 102 0, 0.0 3,-0.1 0, 0.0 -2,-0.1 -0.583 83.6 15.6 -88.1 150.7 32.7 4.1 97.2 525 244 B G T 3 S+ 0 0 66 -2,-0.2 2,-0.6 1,-0.2 31,-0.3 0.767 85.3 130.0 62.3 30.2 33.2 3.0 93.6 526 245 B V < - 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