==== 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 1N2I . COMPND 2 MOLECULE: PANTOTHENATE SYNTHETASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR S.WANG,D.EISENBERG,TB STRUCTURAL GENOMICS CONSORTIUM (TBSGC) . 573 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23926.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 398 69.5 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 . 51 8.9 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 . 44 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 73 12.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 167 29.1 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 2 2 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 . 2 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 2 0 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 0 142 0, 0.0 3,-0.1 0, 0.0 16,-0.1 0.000 360.0 360.0 360.0 132.3 12.4 47.2 59.9 2 4 A P - 0 0 29 0, 0.0 10,-0.0 0, 0.0 0, 0.0 -0.349 360.0 -64.3 -80.5 174.0 15.1 49.7 58.8 3 5 A A - 0 0 71 -2,-0.1 2,-0.4 1,-0.0 18,-0.1 -0.291 54.9-173.4 -58.5 137.4 14.4 52.2 56.1 4 6 A F - 0 0 50 -3,-0.1 94,-0.1 6,-0.0 5,-0.0 -0.946 10.3-166.2-137.9 116.2 13.7 50.6 52.7 5 7 A H > - 0 0 102 -2,-0.4 3,-1.3 92,-0.2 -2,-0.0 -0.867 21.6-137.7-103.3 105.6 13.2 52.7 49.6 6 8 A P T 3 S+ 0 0 92 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.264 85.2 22.8 -61.7 145.5 11.8 50.6 46.7 7 9 A G T 3 S+ 0 0 68 1,-0.2 2,-0.3 88,-0.1 89,-0.1 0.595 112.0 82.9 75.9 9.0 13.3 51.0 43.3 8 10 A E S < S- 0 0 113 -3,-1.3 2,-0.6 89,-0.1 -1,-0.2 -0.915 91.1 -90.3-136.9 163.3 16.6 52.4 44.7 9 11 A L - 0 0 12 -2,-0.3 2,-0.5 -3,-0.1 89,-0.2 -0.674 38.1-165.6 -83.0 123.6 19.7 50.8 46.1 10 12 A N E -a 98 0A 9 87,-2.1 89,-2.6 -2,-0.6 2,-0.5 -0.937 4.8-158.0-108.5 124.5 19.4 50.3 49.8 11 13 A V E +a 99 0A 61 -2,-0.5 2,-0.4 87,-0.2 89,-0.2 -0.902 12.9 177.9-108.3 127.0 22.8 49.5 51.5 12 14 A Y E +a 100 0A 15 87,-2.5 89,-2.6 -2,-0.5 -2,-0.0 -0.994 16.4 177.2-130.2 134.9 22.8 47.7 54.9 13 15 A S + 0 0 58 -2,-0.4 90,-0.4 87,-0.2 -1,-0.1 0.703 60.9 86.1-104.6 -29.9 25.8 46.6 56.8 14 16 A A S >> S- 0 0 42 1,-0.2 4,-1.8 88,-0.1 3,-0.6 -0.576 70.7-143.5 -77.2 126.2 24.2 45.2 59.9 15 17 A P H 3> S+ 0 0 22 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.915 102.2 55.9 -52.0 -42.4 23.2 41.5 59.6 16 18 A G H 3> S+ 0 0 40 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.859 104.5 53.1 -58.0 -39.5 20.1 42.2 61.6 17 19 A D H <> S+ 0 0 62 -3,-0.6 4,-2.2 2,-0.2 -1,-0.2 0.935 112.5 41.2 -63.9 -49.3 19.0 45.0 59.3 18 20 A V H X S+ 0 0 0 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.885 114.0 54.4 -69.6 -33.3 19.1 42.9 56.1 19 21 A A H X S+ 0 0 25 -4,-2.6 4,-2.3 -5,-0.3 -2,-0.2 0.935 110.6 46.0 -63.4 -44.7 17.6 40.0 58.0 20 22 A D H X S+ 0 0 52 -4,-2.4 4,-2.3 -5,-0.2 -2,-0.2 0.897 114.9 46.6 -64.5 -41.9 14.6 42.1 59.1 21 23 A V H X S+ 0 0 3 -4,-2.2 4,-2.6 2,-0.2 -2,-0.2 0.923 112.6 49.5 -66.7 -45.9 14.1 43.6 55.6 22 24 A S H X S+ 0 0 0 -4,-2.8 4,-2.9 2,-0.2 5,-0.2 0.917 112.2 48.4 -58.3 -45.3 14.4 40.2 53.8 23 25 A R H X S+ 0 0 91 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.949 111.2 49.3 -61.6 -48.5 11.8 38.7 56.2 24 26 A A H X S+ 0 0 23 -4,-2.3 4,-0.8 1,-0.2 -1,-0.2 0.912 112.9 48.9 -57.7 -44.0 9.4 41.6 55.8 25 27 A L H ><>S+ 0 0 16 -4,-2.6 5,-1.6 1,-0.2 3,-1.2 0.948 111.0 48.1 -61.5 -49.2 9.7 41.3 52.0 26 28 A R H ><5S+ 0 0 74 -4,-2.9 3,-1.4 1,-0.3 -1,-0.2 0.866 106.6 58.4 -62.3 -32.1 9.2 37.5 52.0 27 29 A L H 3<5S+ 0 0 130 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.723 105.1 51.4 -69.2 -20.6 6.1 38.0 54.3 28 30 A T T <<5S- 0 0 108 -3,-1.2 -1,-0.3 -4,-0.8 -2,-0.2 0.276 126.3 -95.7-100.0 11.5 4.5 40.2 51.7 29 31 A G T < 5S+ 0 0 64 -3,-1.4 -3,-0.2 1,-0.3 2,-0.1 0.276 80.0 131.6 99.3 -13.6 5.0 37.8 48.8 30 32 A R < - 0 0 71 -5,-1.6 2,-0.6 1,-0.1 -1,-0.3 -0.481 54.2-130.8 -73.3 145.0 8.3 39.0 47.2 31 33 A R E -b 58 0A 88 26,-2.0 28,-2.0 -2,-0.1 2,-0.5 -0.878 18.9-135.6 -99.7 126.1 10.8 36.3 46.5 32 34 A V E -b 59 0A 0 -2,-0.6 119,-2.6 117,-0.2 120,-1.2 -0.684 17.1-166.0 -89.0 126.8 14.3 37.0 47.8 33 35 A M E -bc 60 152A 0 26,-2.5 28,-2.8 -2,-0.5 2,-0.4 -0.901 6.0-155.9-109.6 132.9 17.2 36.3 45.5 34 36 A L E -bc 61 153A 0 118,-2.4 120,-2.5 -2,-0.4 28,-0.2 -0.953 12.2-176.5-114.2 131.9 20.8 36.2 46.9 35 37 A V E -b 62 0A 0 26,-2.6 28,-1.8 -2,-0.4 2,-0.3 -0.901 16.1-155.9-124.1 99.6 23.9 36.8 44.9 36 38 A P E +b 63 0A 23 0, 0.0 2,-0.3 0, 0.0 28,-0.1 -0.617 24.5 158.3 -78.7 132.6 27.1 36.4 47.1 37 39 A T E -b 64 0A 14 26,-1.5 28,-1.6 -2,-0.3 3,-0.1 -0.917 47.6-136.2-143.4 168.8 30.2 38.2 45.9 38 40 A M - 0 0 32 1,-0.5 26,-0.2 -2,-0.3 28,-0.1 -0.057 58.8-117.4-113.1 27.5 33.4 39.5 47.3 39 41 A G S S+ 0 0 2 24,-0.4 -1,-0.5 1,-0.1 3,-0.1 -0.236 80.7 114.7 72.0-162.0 33.0 42.8 45.4 40 42 A A - 0 0 0 1,-0.1 -1,-0.1 -3,-0.1 -2,-0.1 0.961 67.4-152.5 54.1 53.3 35.3 44.1 42.6 41 43 A L + 0 0 11 42,-0.2 2,-0.2 3,-0.1 -1,-0.1 -0.253 27.7 163.6 -66.8 136.8 32.3 43.6 40.4 42 44 A H >> - 0 0 41 -3,-0.1 4,-1.7 151,-0.1 3,-0.6 -0.744 56.9 -73.2-135.6-174.0 32.6 42.9 36.6 43 45 A E H 3> S+ 0 0 80 1,-0.2 4,-1.4 -2,-0.2 5,-0.1 0.729 125.3 62.6 -60.3 -24.9 30.2 41.6 33.9 44 46 A G H 3> S+ 0 0 12 1,-0.2 4,-1.0 2,-0.2 3,-0.5 0.952 106.7 44.0 -64.5 -47.2 30.5 38.0 35.2 45 47 A H H <> S+ 0 0 31 -3,-0.6 4,-2.0 1,-0.2 3,-0.4 0.879 108.8 58.3 -63.5 -37.6 28.9 39.1 38.5 46 48 A L H X S+ 0 0 6 -4,-1.7 4,-3.0 1,-0.2 -1,-0.2 0.788 98.0 59.4 -65.9 -27.2 26.3 41.2 36.6 47 49 A A H X S+ 0 0 22 -4,-1.4 4,-2.3 -3,-0.5 -1,-0.2 0.863 106.4 48.6 -65.7 -37.3 25.1 38.1 34.8 48 50 A L H X S+ 0 0 16 -4,-1.0 4,-2.4 -3,-0.4 -2,-0.2 0.936 111.5 49.9 -66.5 -44.6 24.3 36.6 38.2 49 51 A V H X S+ 0 0 2 -4,-2.0 4,-2.8 1,-0.2 -2,-0.2 0.942 112.5 46.5 -58.1 -47.2 22.5 39.8 39.1 50 52 A R H X S+ 0 0 99 -4,-3.0 4,-1.7 1,-0.2 -1,-0.2 0.882 109.7 53.9 -65.0 -36.7 20.5 39.7 35.9 51 53 A A H < S+ 0 0 26 -4,-2.3 4,-0.4 1,-0.2 -1,-0.2 0.905 113.5 44.0 -61.7 -41.6 19.6 36.0 36.3 52 54 A A H >< S+ 0 0 0 -4,-2.4 3,-1.3 1,-0.2 -2,-0.2 0.920 110.1 54.2 -68.7 -43.7 18.3 36.9 39.8 53 55 A K H 3< S+ 0 0 107 -4,-2.8 5,-0.3 1,-0.3 -1,-0.2 0.783 100.0 62.1 -65.0 -27.7 16.4 40.0 38.7 54 56 A R T 3< S+ 0 0 166 -4,-1.7 -1,-0.3 -5,-0.2 -2,-0.2 0.674 75.0 105.0 -74.6 -16.5 14.5 38.1 36.0 55 57 A V S X S- 0 0 2 -3,-1.3 3,-1.7 -4,-0.4 -24,-0.1 -0.514 87.4-104.1 -66.0 123.8 12.8 35.8 38.5 56 58 A P T 3 S+ 0 0 81 0, 0.0 -25,-0.1 0, 0.0 -1,-0.1 -0.205 99.1 6.2 -53.1 132.3 9.2 37.1 38.7 57 59 A G T 3 S+ 0 0 50 1,-0.2 -26,-2.0 -4,-0.1 2,-0.1 0.644 97.7 154.2 70.1 16.3 8.4 39.1 41.9 58 60 A S E < -b 31 0A 16 -3,-1.7 2,-0.4 -5,-0.3 -26,-0.2 -0.378 37.1-161.4 -80.1 153.1 12.0 39.0 43.0 59 61 A V E -b 32 0A 0 -28,-2.0 -26,-2.5 -2,-0.1 2,-0.4 -0.998 24.5-139.3-125.8 128.7 13.9 41.4 45.2 60 62 A V E -b 33 0A 4 -2,-0.4 38,-1.4 35,-0.2 2,-0.5 -0.783 16.7-170.3-100.1 133.1 17.7 41.0 44.7 61 63 A V E -bd 34 98A 1 -28,-2.8 -26,-2.6 -2,-0.4 2,-0.6 -0.979 4.2-167.9-116.9 122.6 20.2 41.1 47.5 62 64 A V E -bd 35 99A 1 36,-2.5 38,-2.8 -2,-0.5 2,-0.4 -0.959 9.3-154.1-109.8 123.5 23.8 41.3 46.5 63 65 A S E -bd 36 100A 1 -28,-1.8 -26,-1.5 -2,-0.6 2,-0.4 -0.793 7.9-168.9 -96.8 143.1 26.2 40.6 49.4 64 66 A I E +b 37 0A 25 36,-2.5 2,-0.3 -2,-0.4 -26,-0.2 -0.970 26.8 141.2-130.4 112.0 29.7 42.1 49.1 65 67 A F - 0 0 14 -28,-1.6 2,-1.6 -2,-0.4 -26,-0.1 -0.871 46.6-142.2-157.3 116.5 32.1 40.8 51.7 66 68 A V - 0 0 21 -2,-0.3 -28,-0.1 -28,-0.1 -2,-0.0 -0.680 33.9-143.3 -83.9 94.1 35.7 39.9 51.3 67 69 A N > - 0 0 2 -2,-1.6 3,-1.4 1,-0.2 4,-0.2 -0.413 14.1-161.8 -64.9 106.0 35.6 36.9 53.6 68 70 A P G > S+ 0 0 33 0, 0.0 3,-1.7 0, 0.0 -1,-0.2 0.811 82.7 69.0 -59.7 -28.7 38.8 36.6 55.6 69 71 A M G 3 S+ 0 0 25 1,-0.3 67,-0.3 67,-0.2 68,-0.2 0.749 94.3 54.6 -64.9 -23.2 38.1 32.9 56.5 70 72 A Q G < S+ 0 0 24 -3,-1.4 2,-0.4 66,-0.3 -1,-0.3 0.361 94.9 82.5 -92.8 5.5 38.7 31.7 52.9 71 73 A F S < S- 0 0 38 -3,-1.7 2,-0.4 -4,-0.2 3,-0.1 -0.858 70.9-142.8-106.6 143.1 42.1 33.3 52.6 72 74 A G - 0 0 45 -2,-0.4 4,-0.5 1,-0.1 5,-0.2 -0.856 40.4 -89.9 -99.5 142.9 45.2 31.7 54.0 73 75 A A S S+ 0 0 114 -2,-0.4 -1,-0.1 1,-0.1 0, 0.0 0.022 88.2 97.6 -45.7 158.3 47.8 34.1 55.5 74 76 A G S S- 0 0 66 -3,-0.1 -1,-0.1 0, 0.0 -2,-0.0 0.576 107.4 -72.5 128.8 22.0 50.4 35.5 53.1 75 77 A G S > S+ 0 0 43 1,-0.1 4,-1.8 -4,-0.0 5,-0.1 0.438 100.5 118.9 78.3 -1.2 49.1 38.9 52.1 76 78 A D H > S+ 0 0 85 -4,-0.5 4,-0.7 2,-0.2 -3,-0.1 0.897 74.2 49.2 -64.3 -41.0 46.3 37.4 49.9 77 79 A L H >4 S+ 0 0 50 -5,-0.2 3,-1.0 1,-0.2 -1,-0.2 0.937 113.0 46.3 -65.1 -46.4 43.5 39.0 51.9 78 80 A D H 34 S+ 0 0 142 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.826 111.8 53.6 -65.7 -28.2 45.2 42.4 51.9 79 81 A A H 3< S+ 0 0 63 -4,-1.8 -1,-0.2 2,-0.1 -2,-0.2 0.542 78.1 115.8 -82.3 -10.2 45.9 42.0 48.1 80 82 A Y S << S- 0 0 38 -3,-1.0 -40,-0.1 -4,-0.7 -14,-0.0 -0.405 77.7-104.5 -62.7 134.9 42.3 41.2 47.1 81 83 A P - 0 0 12 0, 0.0 2,-0.5 0, 0.0 -1,-0.1 -0.310 36.6-168.6 -63.6 137.1 40.9 44.0 44.9 82 84 A R + 0 0 119 -43,-0.1 -43,-0.1 -3,-0.1 -2,-0.0 -0.977 21.0 159.2-130.4 118.4 38.5 46.4 46.5 83 85 A T > + 0 0 32 -2,-0.5 4,-2.7 1,-0.1 3,-0.2 -0.478 8.7 165.4-136.3 62.7 36.5 48.9 44.4 84 86 A P H > S+ 0 0 79 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.856 73.2 49.0 -44.7 -53.0 33.5 49.8 46.7 85 87 A D H > S+ 0 0 132 1,-0.2 4,-1.8 2,-0.2 5,-0.1 0.901 113.0 44.4 -64.3 -42.5 32.4 52.9 44.8 86 88 A D H > S+ 0 0 102 -3,-0.2 4,-2.6 2,-0.2 5,-0.2 0.900 110.1 58.4 -68.6 -37.8 32.3 51.3 41.4 87 89 A D H X S+ 0 0 4 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.950 110.0 41.3 -56.3 -50.3 30.6 48.2 42.9 88 90 A L H X S+ 0 0 45 -4,-2.2 4,-2.4 2,-0.2 -1,-0.2 0.861 111.7 55.6 -67.9 -33.0 27.7 50.2 44.2 89 91 A A H X S+ 0 0 57 -4,-1.8 4,-2.3 -5,-0.2 -1,-0.2 0.921 109.4 48.2 -64.3 -41.2 27.4 52.3 41.0 90 92 A Q H X S+ 0 0 52 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.896 110.3 50.7 -65.1 -41.1 27.1 49.1 39.0 91 93 A L H <>S+ 0 0 0 -4,-2.2 5,-2.5 -5,-0.2 4,-0.3 0.890 110.0 50.8 -64.1 -37.4 24.5 47.7 41.4 92 94 A R H ><5S+ 0 0 136 -4,-2.4 3,-1.6 1,-0.2 -2,-0.2 0.930 108.5 51.2 -64.1 -45.3 22.5 51.0 41.0 93 95 A A H 3<5S+ 0 0 83 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.813 108.7 53.3 -62.4 -28.0 22.7 50.8 37.2 94 96 A E T 3<5S- 0 0 33 -4,-1.6 -1,-0.3 -5,-0.2 -2,-0.2 0.507 114.3-116.8 -86.1 -2.3 21.4 47.2 37.4 95 97 A G T < 5 + 0 0 36 -3,-1.6 2,-0.3 -4,-0.3 -35,-0.2 0.790 53.7 165.5 74.1 25.3 18.4 48.2 39.4 96 98 A V < - 0 0 4 -5,-2.5 -1,-0.2 -6,-0.1 3,-0.1 -0.568 24.0-161.2 -74.6 137.7 19.4 46.1 42.5 97 99 A E + 0 0 29 -37,-0.5 -87,-2.1 -2,-0.3 2,-0.4 0.691 67.6 39.7 -96.0 -19.5 17.5 47.1 45.5 98 100 A I E -ad 10 61A 0 -38,-1.4 -36,-2.5 -89,-0.2 2,-0.5 -0.978 51.1-177.1-138.5 129.0 19.6 45.7 48.3 99 101 A A E -ad 11 62A 0 -89,-2.6 -87,-2.5 -2,-0.4 2,-0.7 -0.980 14.9-157.1-116.1 126.1 23.4 45.6 48.9 100 102 A F E +ad 12 63A 0 -38,-2.8 -36,-2.5 -2,-0.5 -87,-0.2 -0.932 17.4 172.0-108.2 114.8 24.5 43.7 52.0 101 103 A T - 0 0 35 -89,-2.6 -36,-0.1 -2,-0.7 -38,-0.1 -0.622 11.3-177.1-125.1 72.3 27.9 44.9 53.1 102 104 A P - 0 0 10 0, 0.0 2,-0.2 0, 0.0 -88,-0.1 -0.221 22.9-119.9 -70.9 158.2 28.7 43.5 56.5 103 105 A T > - 0 0 78 -90,-0.4 4,-1.6 1,-0.1 5,-0.2 -0.539 24.7-113.5 -89.0 162.7 31.9 44.1 58.6 104 106 A T H > S+ 0 0 72 1,-0.2 4,-2.8 2,-0.2 -1,-0.1 0.890 117.7 54.4 -63.3 -37.9 34.3 41.4 59.6 105 107 A A H 4 S+ 0 0 71 1,-0.2 -1,-0.2 2,-0.2 6,-0.1 0.868 106.0 50.5 -65.3 -36.0 33.3 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 0.842 118.0 39.7 -70.5 -31.9 29.6 41.5 62.6 107 109 A M H < S+ 0 0 1 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.827 129.1 27.9 -85.3 -33.8 30.2 38.2 60.7 108 110 A Y >< + 0 0 31 -4,-2.8 3,-1.8 -5,-0.2 -1,-0.2 -0.394 66.3 148.2-126.6 57.8 33.0 36.8 63.0 109 111 A P T 3 S+ 0 0 90 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.777 84.3 38.6 -62.3 -25.9 32.3 38.3 66.5 110 112 A D T 3 S- 0 0 86 1,-0.4 2,-0.1 -3,-0.2 -5,-0.1 0.105 108.2-127.2-112.2 23.1 33.6 35.2 68.1 111 113 A G S < S- 0 0 42 -3,-1.8 2,-0.8 -6,-0.1 -1,-0.4 -0.405 71.1 -19.1 66.9-147.4 36.5 34.5 65.7 112 114 A L S S+ 0 0 111 1,-0.1 3,-0.1 -3,-0.1 -1,-0.1 -0.856 88.9 132.2 -95.7 107.0 36.5 31.0 64.2 113 115 A R + 0 0 59 -2,-0.8 2,-0.4 1,-0.5 -1,-0.1 0.475 66.9 18.1-118.1 -95.4 34.3 29.0 66.6 114 116 A T S S+ 0 0 6 342,-0.2 -1,-0.5 292,-0.1 2,-0.3 -0.665 81.9 169.2 -78.6 133.6 31.6 26.7 65.0 115 117 A T E -F 405 0B 8 290,-2.9 290,-3.3 -2,-0.4 2,-0.5 -0.878 37.7 -99.9-140.1 170.6 32.5 26.2 61.3 116 118 A V E -F 404 0B 0 19,-0.5 23,-0.3 -2,-0.3 288,-0.2 -0.828 25.4-154.3 -96.4 132.1 31.5 24.1 58.4 117 119 A Q E -F 403 0B 81 286,-3.1 286,-2.8 -2,-0.5 18,-0.0 -0.916 19.1-145.1-103.2 108.0 33.7 21.1 57.6 118 120 A P - 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