==== 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 1N2G . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 573 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24030.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 402 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 50 8.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 52 9.1 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 0.3 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 0.3 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 8.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 74 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 168 29.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.0 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 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 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 0 179 0, 0.0 16,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -67.3 12.6 47.5 61.5 2 4 A P - 0 0 31 0, 0.0 2,-0.3 0, 0.0 10,-0.0 -0.115 360.0 -92.0 -61.5 163.5 15.0 49.4 59.2 3 5 A A - 0 0 65 2,-0.0 2,-0.5 1,-0.0 18,-0.1 -0.564 35.1-166.6 -81.3 139.0 13.7 51.4 56.2 4 6 A F - 0 0 44 -2,-0.3 94,-0.1 17,-0.0 5,-0.0 -0.953 3.6-163.7-128.0 111.6 13.4 49.8 52.8 5 7 A H > - 0 0 104 -2,-0.5 3,-1.6 92,-0.2 -2,-0.0 -0.821 20.8-137.2 -97.1 104.3 12.8 52.1 49.8 6 8 A P T 3 S+ 0 0 90 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.198 86.2 24.5 -59.2 149.0 11.6 50.0 46.9 7 9 A G T 3 S+ 0 0 69 1,-0.2 2,-0.3 88,-0.1 88,-0.0 0.343 111.5 89.5 79.0 -9.3 13.0 50.7 43.5 8 10 A E S < S- 0 0 119 -3,-1.6 2,-0.6 89,-0.1 -1,-0.2 -0.790 87.9-100.3-118.3 162.1 16.2 52.1 45.1 9 11 A L - 0 0 23 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.724 37.3-165.2 -82.7 121.9 19.4 50.6 46.3 10 12 A N E -a 98 0A 10 87,-2.2 89,-2.4 -2,-0.6 2,-0.5 -0.953 3.7-157.3-109.4 119.7 19.2 50.1 50.1 11 13 A V E +a 99 0A 64 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.875 13.2 178.3-103.5 124.5 22.6 49.4 51.8 12 14 A Y E +a 100 0A 15 87,-2.5 89,-2.4 -2,-0.5 -2,-0.0 -0.977 16.3 178.1-125.1 137.2 22.6 47.6 55.1 13 15 A S + 0 0 61 -2,-0.4 90,-0.4 87,-0.2 -1,-0.1 0.741 61.4 84.5-105.2 -30.6 25.8 46.7 57.1 14 16 A A S >> S- 0 0 39 1,-0.1 4,-1.9 88,-0.1 3,-0.5 -0.582 70.7-143.2 -78.7 127.2 24.2 45.1 60.2 15 17 A P H 3> S+ 0 0 22 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.907 103.0 54.7 -52.3 -43.7 23.3 41.4 59.8 16 18 A G H 3> S+ 0 0 39 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.866 105.1 53.3 -59.4 -38.2 20.2 42.0 61.9 17 19 A D H <> S+ 0 0 60 -3,-0.5 4,-2.4 2,-0.2 5,-0.2 0.953 112.4 41.3 -64.4 -49.7 19.0 44.8 59.6 18 20 A V H X S+ 0 0 0 -4,-1.9 4,-2.6 1,-0.2 5,-0.2 0.851 114.1 55.2 -68.2 -29.3 19.2 42.8 56.4 19 21 A A H X S+ 0 0 29 -4,-2.2 4,-2.2 -5,-0.3 -2,-0.2 0.944 110.4 44.4 -66.4 -47.5 17.7 39.8 58.2 20 22 A D H X S+ 0 0 57 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.918 116.1 46.7 -62.9 -44.6 14.7 41.9 59.4 21 23 A V H X S+ 0 0 6 -4,-2.4 4,-2.9 2,-0.2 5,-0.2 0.910 112.2 49.5 -65.6 -44.5 14.2 43.4 55.9 22 24 A S H X S+ 0 0 0 -4,-2.6 4,-3.0 -5,-0.2 -1,-0.2 0.922 112.7 48.2 -58.9 -46.1 14.5 40.1 54.1 23 25 A R H X S+ 0 0 116 -4,-2.2 4,-2.3 -5,-0.2 -2,-0.2 0.926 111.8 48.9 -60.2 -47.4 12.0 38.5 56.4 24 26 A A H X S+ 0 0 45 -4,-2.5 4,-1.3 2,-0.2 -2,-0.2 0.954 114.0 46.2 -58.8 -50.2 9.6 41.4 56.0 25 27 A L H ><>S+ 0 0 16 -4,-2.9 5,-1.4 1,-0.2 3,-0.6 0.922 111.2 51.9 -58.5 -45.3 9.9 41.2 52.2 26 28 A R H ><5S+ 0 0 53 -4,-3.0 3,-1.2 1,-0.2 -1,-0.2 0.880 105.9 56.0 -60.5 -36.7 9.5 37.5 52.2 27 29 A L H 3<5S+ 0 0 118 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.796 101.9 56.2 -67.3 -27.7 6.4 37.8 54.3 28 30 A T T <<5S- 0 0 105 -4,-1.3 -1,-0.3 -3,-0.6 -2,-0.2 0.517 125.6 -99.0 -82.5 -4.3 4.8 40.1 51.7 29 31 A G T < 5S+ 0 0 61 -3,-1.2 2,-0.2 -4,-0.4 -3,-0.2 0.248 79.1 132.7 109.5 -14.1 5.2 37.5 49.0 30 32 A R < - 0 0 70 -5,-1.4 2,-0.5 1,-0.1 -1,-0.4 -0.525 55.1-126.5 -75.6 138.6 8.4 38.7 47.3 31 33 A R E -b 58 0A 88 26,-1.0 28,-2.2 25,-0.2 2,-0.4 -0.747 20.3-133.7 -88.6 126.2 11.0 36.0 46.7 32 34 A V E -b 59 0A 0 -2,-0.5 119,-2.6 117,-0.2 120,-1.3 -0.635 18.1-165.7 -86.4 126.2 14.5 36.8 48.0 33 35 A M E -bc 60 152A 0 26,-2.7 28,-3.1 -2,-0.4 2,-0.5 -0.914 5.1-156.5-109.4 136.7 17.5 36.2 45.7 34 36 A L E -bc 61 153A 0 118,-2.4 120,-2.5 -2,-0.4 28,-0.2 -0.960 12.8-177.0-119.5 129.3 21.0 36.2 47.1 35 37 A V E -b 62 0A 0 26,-2.5 28,-1.7 -2,-0.5 2,-0.4 -0.913 17.3-155.8-122.1 97.6 24.2 36.9 45.1 36 38 A P E +b 63 0A 22 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.635 25.3 159.6 -77.2 127.5 27.2 36.4 47.4 37 39 A T E -b 64 0A 16 26,-1.5 28,-1.8 -2,-0.4 3,-0.1 -0.894 47.4-136.7-140.7 168.6 30.3 38.4 46.2 38 40 A M - 0 0 32 1,-0.5 26,-0.1 -2,-0.3 28,-0.1 -0.068 59.3-113.9-113.8 28.4 33.6 39.7 47.5 39 41 A G S S+ 0 0 2 24,-0.4 -1,-0.5 1,-0.1 3,-0.1 -0.174 83.4 108.7 72.8-166.9 33.1 43.0 45.7 40 42 A A - 0 0 1 1,-0.2 2,-0.1 43,-0.1 5,-0.1 0.971 67.1-154.8 55.9 53.3 35.2 44.4 42.8 41 43 A L + 0 0 12 42,-0.2 2,-0.2 3,-0.1 -1,-0.2 -0.346 23.9 167.4 -67.7 136.6 32.2 43.7 40.6 42 44 A H >> - 0 0 38 -3,-0.1 4,-2.0 -2,-0.1 3,-0.9 -0.745 56.2 -71.9-134.9-177.2 32.6 43.1 36.9 43 45 A E H 3> S+ 0 0 80 1,-0.3 4,-1.4 -2,-0.2 5,-0.1 0.785 127.6 60.8 -51.2 -32.4 30.4 41.8 34.0 44 46 A G H 3> S+ 0 0 13 1,-0.2 4,-1.1 2,-0.2 3,-0.4 0.934 106.4 45.2 -62.4 -45.3 30.7 38.2 35.4 45 47 A H H <> S+ 0 0 30 -3,-0.9 4,-2.2 1,-0.2 3,-0.4 0.895 108.0 58.9 -64.3 -38.1 29.0 39.3 38.7 46 48 A L H X S+ 0 0 6 -4,-2.0 4,-3.0 1,-0.3 -1,-0.2 0.810 97.9 58.8 -64.1 -28.1 26.4 41.2 36.7 47 49 A A H X S+ 0 0 24 -4,-1.4 4,-2.2 -3,-0.4 -1,-0.3 0.895 107.3 47.8 -65.3 -40.7 25.3 38.0 35.0 48 50 A L H X S+ 0 0 19 -4,-1.1 4,-2.2 -3,-0.4 -2,-0.2 0.937 112.1 49.2 -63.3 -47.0 24.6 36.6 38.4 49 51 A V H X S+ 0 0 2 -4,-2.2 4,-2.7 1,-0.2 -2,-0.2 0.928 112.3 48.0 -57.9 -46.0 22.7 39.7 39.3 50 52 A R H X S+ 0 0 103 -4,-3.0 4,-1.9 1,-0.2 -1,-0.2 0.874 108.5 53.9 -65.5 -35.3 20.7 39.6 36.1 51 53 A A H < S+ 0 0 25 -4,-2.2 4,-0.3 1,-0.2 -1,-0.2 0.903 112.5 44.6 -64.0 -40.6 19.9 35.9 36.6 52 54 A A H >< S+ 0 0 0 -4,-2.2 3,-1.4 1,-0.2 -2,-0.2 0.909 109.8 57.5 -66.8 -43.2 18.5 36.8 40.0 53 55 A K H 3< S+ 0 0 84 -4,-2.7 5,-0.3 1,-0.3 -2,-0.2 0.844 98.6 57.8 -55.2 -43.3 16.6 39.8 38.7 54 56 A R T 3< S+ 0 0 160 -4,-1.9 -1,-0.3 -5,-0.1 -2,-0.2 0.547 76.0 108.8 -71.0 -8.7 14.6 37.9 36.1 55 57 A V S X S- 0 0 3 -3,-1.4 3,-1.9 -4,-0.3 -24,-0.1 -0.611 88.0 -98.5 -72.2 120.4 13.1 35.6 38.7 56 58 A P T 3 S- 0 0 80 0, 0.0 -25,-0.2 0, 0.0 -1,-0.1 -0.075 97.1 -5.5 -42.9 121.5 9.4 36.7 38.9 57 59 A G T 3 S+ 0 0 55 1,-0.2 -26,-1.0 -4,-0.1 2,-0.1 0.698 97.4 152.0 66.6 22.1 8.6 39.1 41.7 58 60 A S E < -b 31 0A 10 -3,-1.9 2,-0.5 -5,-0.3 -26,-0.2 -0.451 40.4-149.1 -88.1 157.0 12.0 38.8 43.3 59 61 A V E -b 32 0A 0 -28,-2.2 -26,-2.7 -2,-0.1 2,-0.5 -0.989 23.9-136.7-119.3 130.2 14.0 41.2 45.4 60 62 A V E -b 33 0A 2 -2,-0.5 38,-1.6 35,-0.2 2,-0.5 -0.791 16.9-169.9 -97.8 128.8 17.8 40.9 44.8 61 63 A V E -bd 34 98A 0 -28,-3.1 -26,-2.5 -2,-0.5 2,-0.5 -0.971 3.7-170.4-113.9 123.4 20.2 41.0 47.7 62 64 A V E -bd 35 99A 0 36,-2.5 38,-2.7 -2,-0.5 2,-0.4 -0.970 9.6-154.0-113.8 122.1 23.9 41.2 46.7 63 65 A S E -bd 36 100A 0 -28,-1.7 -26,-1.5 -2,-0.5 2,-0.4 -0.768 6.4-166.2 -96.9 143.1 26.3 40.7 49.6 64 66 A I E +b 37 0A 25 36,-2.7 2,-0.3 -2,-0.4 -26,-0.2 -0.962 28.2 141.4-128.2 109.4 29.8 42.3 49.4 65 67 A F - 0 0 13 -28,-1.8 2,-1.5 -2,-0.4 -26,-0.1 -0.888 46.4-141.9-155.0 117.0 32.2 40.9 52.0 66 68 A V - 0 0 23 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.678 32.8-143.1 -82.5 96.3 35.8 40.2 51.6 67 69 A N > - 0 0 2 -2,-1.5 3,-1.3 1,-0.2 4,-0.2 -0.458 14.8-164.1 -66.4 104.7 35.8 37.0 53.7 68 70 A P G > S+ 0 0 37 0, 0.0 3,-1.6 0, 0.0 -1,-0.2 0.838 83.0 66.9 -59.1 -31.3 39.0 36.8 55.8 69 71 A M G 3 S+ 0 0 26 1,-0.3 67,-0.3 67,-0.2 68,-0.2 0.726 94.9 54.2 -65.7 -21.7 38.4 33.1 56.5 70 72 A Q G < S+ 0 0 23 -3,-1.3 2,-0.4 66,-0.3 -1,-0.3 0.354 92.9 88.5 -95.1 9.0 38.8 31.9 53.0 71 73 A F < - 0 0 38 -3,-1.6 2,-0.1 -4,-0.2 3,-0.1 -0.857 69.5-141.3-105.9 140.2 42.2 33.5 52.6 72 74 A G - 0 0 31 -2,-0.4 5,-0.4 1,-0.2 4,-0.4 -0.460 44.6 -63.4 -91.9 169.7 45.4 31.7 53.6 73 75 A A S S+ 0 0 105 -2,-0.1 2,-0.2 3,-0.1 -1,-0.2 -0.068 97.9 61.8 -48.5 153.9 48.4 33.2 55.3 74 76 A G S S- 0 0 59 1,-0.1 3,-0.4 -3,-0.1 4,-0.3 -0.728 105.4 -59.8 120.9-171.7 50.1 35.9 53.2 75 77 A G S > S+ 0 0 43 -2,-0.2 4,-2.7 1,-0.2 5,-0.1 0.099 97.1 109.3 -98.3 22.2 49.1 39.2 51.7 76 78 A D H > S+ 0 0 92 -4,-0.4 4,-1.1 2,-0.2 -1,-0.2 0.939 81.2 45.7 -61.8 -46.1 46.3 37.6 49.7 77 79 A L H >4 S+ 0 0 46 -3,-0.4 3,-0.7 -5,-0.4 -1,-0.2 0.945 116.6 43.6 -63.1 -47.8 43.7 39.2 52.0 78 80 A D H 34 S+ 0 0 140 -4,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.843 113.8 53.7 -67.2 -29.1 45.4 42.6 51.9 79 81 A A H 3< S+ 0 0 59 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.641 78.9 115.2 -79.5 -17.0 46.0 42.2 48.1 80 82 A Y S << S- 0 0 55 -4,-1.1 -40,-0.1 -3,-0.7 -14,-0.0 -0.328 76.1-108.2 -58.6 130.7 42.3 41.5 47.3 81 83 A P - 0 0 17 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.289 34.8-168.5 -63.3 137.3 40.9 44.3 45.1 82 84 A R + 0 0 119 -3,-0.1 -43,-0.1 -43,-0.1 -44,-0.0 -0.989 22.3 155.4-132.2 122.9 38.5 46.6 46.7 83 85 A T > + 0 0 38 -2,-0.4 4,-2.0 1,-0.1 -42,-0.2 -0.494 7.0 164.4-144.7 66.8 36.4 49.2 44.7 84 86 A P H > S+ 0 0 76 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.878 72.8 54.6 -51.3 -50.2 33.2 49.9 46.9 85 87 A D H > S+ 0 0 137 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.900 110.5 43.4 -57.3 -47.8 32.1 53.0 45.0 86 88 A D H > S+ 0 0 98 2,-0.2 4,-2.4 -3,-0.2 -1,-0.2 0.912 111.7 58.7 -65.9 -38.8 32.1 51.4 41.6 87 89 A D H X S+ 0 0 3 -4,-2.0 4,-1.9 1,-0.2 -2,-0.2 0.948 107.6 41.7 -55.2 -56.1 30.3 48.4 43.1 88 90 A L H X S+ 0 0 44 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.837 112.8 55.5 -63.3 -32.4 27.3 50.2 44.5 89 91 A A H X S+ 0 0 51 -4,-1.5 4,-2.3 -5,-0.3 -1,-0.2 0.921 108.6 47.3 -65.8 -43.4 27.0 52.3 41.4 90 92 A Q H X S+ 0 0 56 -4,-2.4 4,-1.1 2,-0.2 -1,-0.2 0.853 111.9 50.8 -65.7 -35.7 26.8 49.2 39.2 91 93 A L H <>S+ 0 0 0 -4,-1.9 5,-2.5 -5,-0.2 4,-0.5 0.909 110.0 49.5 -67.9 -41.4 24.2 47.7 41.6 92 94 A R H ><5S+ 0 0 144 -4,-2.4 3,-1.2 1,-0.2 -2,-0.2 0.920 110.3 51.1 -62.4 -41.9 22.2 50.8 41.4 93 95 A A H 3<5S+ 0 0 84 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.747 108.1 53.2 -67.2 -24.0 22.4 50.7 37.6 94 96 A E T 3<5S- 0 0 46 -4,-1.1 -1,-0.3 -3,-0.2 -2,-0.2 0.493 116.1-114.4 -89.5 -4.2 21.3 47.1 37.6 95 97 A G T < 5 + 0 0 32 -3,-1.2 2,-0.3 -4,-0.5 -35,-0.2 0.762 55.9 164.7 77.5 24.7 18.2 47.9 39.6 96 98 A V < - 0 0 2 -5,-2.5 -1,-0.2 -6,-0.1 3,-0.1 -0.591 23.9-162.6 -75.3 133.9 19.4 45.9 42.7 97 99 A E + 0 0 15 -37,-0.4 -87,-2.2 -2,-0.3 2,-0.4 0.706 67.7 42.1 -93.2 -20.2 17.3 46.8 45.8 98 100 A I E -ad 10 61A 0 -38,-1.6 -36,-2.5 -89,-0.2 2,-0.5 -0.982 51.3-178.4-136.5 128.1 19.6 45.5 48.5 99 101 A A E -ad 11 62A 0 -89,-2.4 -87,-2.5 -2,-0.4 2,-0.6 -0.989 14.9-157.5-116.8 126.1 23.3 45.6 49.1 100 102 A F E +ad 12 63A 0 -38,-2.7 -36,-2.7 -2,-0.5 -87,-0.2 -0.925 16.5 172.9-108.7 112.5 24.5 43.8 52.3 101 103 A T - 0 0 34 -89,-2.4 -36,-0.1 -2,-0.6 -38,-0.1 -0.667 11.3-177.4-122.9 75.7 28.0 45.1 53.3 102 104 A P - 0 0 12 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.285 23.3-120.1 -75.5 159.4 28.9 43.6 56.7 103 105 A T > - 0 0 77 -90,-0.4 4,-1.5 1,-0.1 5,-0.2 -0.518 24.5-116.3 -89.2 161.5 32.0 44.3 58.8 104 106 A T H > S+ 0 0 73 1,-0.2 4,-3.1 2,-0.2 -1,-0.1 0.902 117.1 54.9 -64.3 -38.2 34.4 41.6 59.8 105 107 A A H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.876 106.5 49.8 -63.8 -37.4 33.5 42.1 63.4 106 108 A A H 4 S+ 0 0 35 1,-0.2 -1,-0.2 2,-0.2 -2,-0.2 0.834 117.7 40.2 -71.9 -30.0 29.8 41.6 62.7 107 109 A M H < S+ 0 0 1 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.834 129.6 27.6 -85.6 -34.6 30.5 38.4 60.9 108 110 A Y >< + 0 0 31 -4,-3.1 3,-1.6 -5,-0.2 -1,-0.2 -0.421 66.3 147.9-125.0 57.2 33.2 37.0 63.2 109 111 A P T 3 S+ 0 0 92 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.783 85.4 37.2 -62.4 -25.3 32.5 38.5 66.7 110 112 A D T 3 S- 0 0 86 1,-0.4 -5,-0.1 -3,-0.2 -2,-0.0 0.107 108.7-128.0-112.5 22.6 33.9 35.3 68.2 111 113 A G < - 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0 0 15 -3,-1.5 73,-0.1 -4,-0.3 -3,-0.0 -0.498 67.6-141.0 -69.0 128.4 23.4 0.6 88.2 490 203 B D > - 0 0 74 -2,-0.3 4,-3.3 1,-0.1 5,-0.3 -0.285 39.0 -84.9 -77.7 174.8 23.3 -2.2 90.7 491 204 B P H > S+ 0 0 115 0, 0.0 4,-1.9 0, 0.0 5,-0.2 0.877 128.7 43.8 -47.7 -50.7 22.1 -1.5 94.3 492 205 B A H > S+ 0 0 75 2,-0.2 4,-2.2 1,-0.2 5,-0.1 0.893 117.1 47.6 -66.6 -37.6 25.4 -0.3 95.7 493 206 B Q H > S+ 0 0 43 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.918 111.1 50.1 -69.1 -42.6 26.1 1.8 92.6 494 207 B R H < S+ 0 0 66 -4,-3.3 4,-0.4 2,-0.2 -1,-0.2 0.839 112.1 48.5 -64.0 -34.2 22.7 3.3 92.6 495 208 B A H >< S+ 0 0 66 -4,-1.9 3,-0.9 -5,-0.3 -1,-0.2 0.917 113.8 45.8 -71.6 -41.7 23.1 4.2 96.3 496 209 B A H >< S+ 0 0 11 -4,-2.2 3,-1.8 1,-0.2 -2,-0.2 0.790 99.3 72.2 -70.5 -27.0 26.6 5.7 95.7 497 210 B A T >X S+ 0 0 0 -4,-2.1 3,-1.5 1,-0.3 4,-0.6 0.682 77.8 75.3 -63.7 -20.9 25.3 7.6 92.7 498 211 B V H <> S+ 0 0 47 -3,-0.9 4,-2.4 -4,-0.4 -1,-0.3 0.737 79.0 79.8 -63.1 -20.5 23.4 10.1 94.8 499 212 B A H <> S+ 0 0 6 -3,-1.8 4,-2.1 1,-0.2 -1,-0.3 0.786 82.8 59.6 -58.9 -30.6 26.8 11.5 95.6 500 213 B L H <> S+ 0 0 3 -3,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.976 113.1 35.0 -64.9 -52.5 26.9 13.5 92.3 501 214 B S H X S+ 0 0 5 -4,-0.6 4,-2.5 1,-0.2 5,-0.2 0.877 118.0 52.6 -68.8 -36.4 23.8 15.5 93.0 502 215 B A H X S+ 0 0 36 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.871 109.7 50.2 -66.4 -35.8 24.5 15.8 96.7 503 216 B A H X S+ 0 0 1 -4,-2.1 4,-2.3 -5,-0.3 -2,-0.2 0.908 111.9 47.9 -68.0 -41.7 28.0 17.1 96.0 504 217 B L H X S+ 0 0 1 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.924 113.6 45.1 -66.0 -45.8 26.6 19.7 93.6 505 218 B T H X S+ 0 0 63 -4,-2.5 4,-1.6 2,-0.2 -1,-0.2 0.870 112.2 52.9 -67.8 -33.9 23.9 21.0 95.9 506 219 B A H X S+ 0 0 36 -4,-1.9 4,-2.3 -5,-0.2 -2,-0.2 0.939 110.2 48.5 -64.8 -44.1 26.3 21.0 98.8 507 220 B A H X S+ 0 0 0 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.892 106.3 56.9 -61.5 -42.1 28.7 23.1 96.7 508 221 B A H < S+ 0 0 28 -4,-2.3 65,-0.3 1,-0.2 -1,-0.2 0.871 114.0 39.0 -60.2 -36.7 25.9 25.5 95.7 509 222 B H H >< S+ 0 0 151 -4,-1.6 3,-0.9 1,-0.2 -1,-0.2 0.789 111.9 55.8 -84.3 -27.1 25.2 26.3 99.3 510 223 B A H >< S+ 0 0 27 -4,-2.3 3,-2.5 1,-0.2 -2,-0.2 0.719 86.4 89.1 -73.2 -19.6 28.8 26.3 100.4 511 224 B A G >< + 0 0 1 -4,-1.4 64,-2.1 1,-0.3 3,-1.6 0.585 65.1 75.8 -55.9 -17.8 29.4 29.0 97.7 512 225 B T G < S+ 0 0 108 -3,-0.9 -1,-0.3 1,-0.3 -2,-0.1 0.760 96.1 53.9 -65.6 -21.3 28.6 31.9 100.0 513 226 B A G < S- 0 0 78 -3,-2.5 -1,-0.3 1,-0.3 4,-0.2 0.384 124.4 -89.7 -92.4 2.4 32.1 31.1 101.4 514 227 B G <> - 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