==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 08-APR-10 2XB8 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.M.OTERO,L.TIZON,A.L.LLAMAS-SAIZ,G.C.FOX,C.GONZALEZ-BELLO, . 141 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7209.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 108 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 23 16.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), 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 . 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 . 10 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 31.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.4 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 1 0 0 0 1 0 0 0 1 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 2 0 1 0 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 . 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 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 1 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 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 L 0 0 155 0, 0.0 43,-2.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -62.4 0.6 16.7 19.7 2 4 A I E -a 44 0A 54 41,-0.2 2,-0.4 43,-0.1 43,-0.2 -0.780 360.0-171.2 -94.5 129.9 3.7 17.2 21.9 3 5 A V E -a 45 0A 1 41,-2.8 43,-2.5 -2,-0.5 2,-0.6 -0.975 12.0-147.1-121.2 129.2 4.3 14.7 24.7 4 6 A N E -ab 46 70A 22 65,-2.4 67,-2.8 -2,-0.4 2,-0.6 -0.868 7.5-163.8 -98.4 122.9 7.0 15.2 27.3 5 7 A V E -ab 47 71A 1 41,-2.9 43,-3.0 -2,-0.6 2,-0.5 -0.948 11.7-171.0-106.1 120.9 8.7 12.1 28.7 6 8 A I E -ab 48 72A 3 65,-2.9 67,-2.4 -2,-0.6 2,-0.4 -0.962 6.2-168.7-119.4 120.2 10.5 12.9 31.9 7 9 A N E -ab 49 73A 0 41,-3.0 43,-2.4 -2,-0.5 67,-0.2 -0.929 9.5-155.7-108.8 131.7 12.9 10.5 33.6 8 10 A G > - 0 0 0 65,-2.9 3,-1.5 -2,-0.4 4,-0.3 0.094 46.3 -17.8 -89.4-157.4 14.2 11.0 37.2 9 11 A P T 3 S+ 0 0 22 0, 0.0 67,-0.4 0, 0.0 -1,-0.2 -0.079 122.8 5.1 -55.2 139.8 17.3 9.9 39.1 10 12 A N T > S+ 0 0 114 -3,-0.1 3,-1.9 65,-0.1 41,-0.1 0.163 91.2 111.5 81.6 -12.6 19.5 6.9 37.9 11 13 A L G X + 0 0 14 -3,-1.5 3,-1.2 1,-0.3 -1,-0.1 0.726 66.8 68.2 -70.4 -19.0 17.5 6.4 34.7 12 14 A G G 3 S+ 0 0 23 -4,-0.3 15,-0.3 1,-0.2 -1,-0.3 0.673 91.7 62.4 -66.4 -15.4 20.6 7.6 32.7 13 15 A R G <> S+ 0 0 112 -3,-1.9 4,-2.1 13,-0.1 -1,-0.2 0.364 78.4 137.5 -89.5 1.9 22.4 4.4 33.8 14 16 A L B <4 S-e 17 0B 7 -3,-1.2 2,-2.7 1,-0.2 13,-0.7 -0.104 70.7 -0.2 -52.4 144.6 19.8 2.3 32.0 15 17 A G T 4 S+ 0 0 12 8,-0.6 11,-0.2 2,-0.6 -1,-0.2 -0.131 120.9 72.2 73.8 -46.5 21.0 -0.7 29.9 16 18 A R T 4 S+ 0 0 155 -2,-2.7 2,-0.3 -3,-0.2 -1,-0.2 0.891 104.2 46.6 -64.5 -38.7 24.6 -0.1 30.8 17 19 A R B < S-e 14 0B 177 -4,-2.1 -2,-0.6 1,-0.2 5,-0.1 -0.830 118.7 -10.4-128.4 170.9 23.7 -1.3 34.3 18 20 A E >> - 0 0 123 -2,-0.3 4,-1.9 -4,-0.1 3,-0.7 0.751 53.8-179.6 -25.6 100.8 21.9 -4.1 35.7 19 21 A P H 3> S+ 0 0 77 0, 0.0 4,-2.7 0, 0.0 6,-0.1 0.810 77.8 66.7 -55.8 -30.9 20.2 -5.6 32.6 20 22 A A H 34 S+ 0 0 89 1,-0.2 4,-0.1 2,-0.2 -2,-0.1 0.859 109.7 32.2 -60.9 -41.9 18.6 -8.3 34.9 21 23 A V H <4 S+ 0 0 56 -3,-0.7 -1,-0.2 2,-0.1 -3,-0.1 0.867 140.6 13.1 -81.7 -39.9 16.3 -5.7 36.8 22 24 A Y H < S- 0 0 81 -4,-1.9 106,-0.2 1,-0.3 3,-0.2 0.418 105.7-104.0-124.4 -1.2 15.7 -3.2 33.9 23 25 A G < - 0 0 30 -4,-2.7 -8,-0.6 -5,-0.3 -1,-0.3 -0.169 34.2 -84.5 96.6 167.5 16.8 -4.7 30.5 24 26 A G S S+ 0 0 52 -5,-0.1 2,-0.4 -10,-0.1 -1,-0.1 0.323 87.2 115.1 -93.7 5.3 19.8 -4.1 28.2 25 27 A T - 0 0 41 -3,-0.2 -9,-0.1 -6,-0.1 2,-0.1 -0.664 59.4-140.7 -77.5 125.0 18.3 -1.1 26.5 26 28 A T > - 0 0 40 -2,-0.4 4,-1.9 -11,-0.2 -11,-0.2 -0.286 22.6-105.6 -80.7 170.6 20.3 2.1 27.2 27 29 A H H > S+ 0 0 22 -13,-0.7 4,-2.3 -15,-0.3 5,-0.1 0.889 120.5 49.2 -65.8 -42.0 18.9 5.6 27.8 28 30 A D H > S+ 0 0 131 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.852 112.4 49.6 -62.2 -37.8 19.9 6.9 24.3 29 31 A E H > S+ 0 0 105 2,-0.2 4,-2.0 1,-0.2 -1,-0.2 0.822 108.5 53.0 -69.9 -34.6 18.3 3.9 22.8 30 32 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.923 107.5 51.3 -63.9 -48.4 15.2 4.5 24.8 31 33 A V H X S+ 0 0 28 -4,-2.3 4,-2.9 1,-0.2 -2,-0.2 0.938 110.3 49.7 -50.8 -49.7 15.0 8.0 23.5 32 34 A A H X S+ 0 0 55 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.899 111.7 47.2 -61.7 -43.5 15.4 6.7 19.9 33 35 A L H X S+ 0 0 39 -4,-2.0 4,-2.4 2,-0.2 -1,-0.2 0.889 113.0 49.2 -62.4 -43.3 12.6 4.1 20.3 34 36 A I H X S+ 0 0 0 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.960 112.0 48.0 -60.9 -53.2 10.3 6.7 21.9 35 37 A E H X S+ 0 0 100 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.915 113.5 47.4 -52.7 -50.8 10.9 9.2 19.1 36 38 A R H X S+ 0 0 165 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.910 113.4 47.6 -58.9 -47.1 10.3 6.6 16.4 37 39 A E H X S+ 0 0 24 -4,-2.4 4,-1.3 1,-0.2 -2,-0.2 0.906 110.6 52.8 -61.7 -43.8 7.1 5.4 18.1 38 40 A A H <>S+ 0 0 0 -4,-2.8 5,-3.0 2,-0.2 4,-0.5 0.924 108.2 49.5 -56.8 -48.7 5.8 9.0 18.5 39 41 A A H ><5S+ 0 0 72 -4,-2.3 3,-1.9 1,-0.2 -2,-0.2 0.950 108.6 53.0 -56.3 -49.9 6.3 9.8 14.8 40 42 A E H 3<5S+ 0 0 133 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.799 111.4 48.0 -54.3 -30.9 4.4 6.6 13.8 41 43 A L T 3<5S- 0 0 32 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.455 119.6-108.9 -88.4 -3.3 1.6 7.8 16.1 42 44 A G T < 5S+ 0 0 56 -3,-1.9 -3,-0.2 -4,-0.5 2,-0.2 0.638 82.6 114.9 79.2 16.8 1.6 11.4 14.7 43 45 A L < - 0 0 28 -5,-3.0 2,-0.5 -6,-0.2 -1,-0.3 -0.642 62.6-129.8-110.3 166.6 3.1 12.8 17.9 44 46 A K E -a 2 0A 138 -43,-2.6 -41,-2.8 -2,-0.2 2,-0.5 -0.988 21.7-156.0-115.0 124.2 6.3 14.6 18.9 45 47 A A E -a 3 0A 8 -2,-0.5 2,-0.6 -43,-0.2 -41,-0.2 -0.870 7.0-166.2-101.7 127.5 8.1 13.2 21.9 46 48 A V E -a 4 0A 35 -43,-2.5 -41,-2.9 -2,-0.5 2,-0.5 -0.967 14.5-163.7-109.5 110.3 10.5 15.4 23.9 47 49 A V E +a 5 0A 13 -2,-0.6 2,-0.3 -43,-0.2 -41,-0.2 -0.885 12.1 173.7-107.3 124.1 12.5 13.1 26.2 48 50 A R E -a 6 0A 120 -43,-3.0 -41,-3.0 -2,-0.5 2,-0.4 -0.973 9.2-170.1-129.6 140.9 14.4 14.5 29.2 49 51 A Q E +a 7 0A 54 -2,-0.3 2,-0.3 -43,-0.2 -41,-0.2 -0.999 11.1 165.0-130.3 135.9 16.3 12.8 32.1 50 52 A S - 0 0 19 -43,-2.4 -39,-0.2 -2,-0.4 -2,-0.0 -0.995 36.2-154.5-144.5 147.6 17.8 14.3 35.3 51 53 A D S S+ 0 0 105 -2,-0.3 2,-0.6 -42,-0.2 -43,-0.1 0.412 80.9 90.8 -85.1 -1.4 19.2 13.2 38.7 52 54 A S > - 0 0 56 1,-0.2 4,-2.2 -44,-0.1 3,-0.4 -0.865 65.1-156.0-107.3 116.6 18.2 16.6 40.0 53 55 A E H > S+ 0 0 72 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.887 96.0 57.5 -50.1 -48.8 14.8 17.2 41.6 54 56 A A H > S+ 0 0 68 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.877 107.5 48.0 -51.0 -45.0 15.0 21.0 40.8 55 57 A Q H > S+ 0 0 67 -3,-0.4 4,-2.4 2,-0.2 -1,-0.2 0.943 110.5 50.2 -65.4 -46.1 15.5 20.2 37.1 56 58 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.912 109.8 52.0 -57.8 -42.6 12.6 17.7 37.0 57 59 A L H X S+ 0 0 37 -4,-2.7 4,-2.9 2,-0.2 -1,-0.2 0.884 108.0 51.5 -60.7 -40.5 10.3 20.4 38.7 58 60 A D H X S+ 0 0 71 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.945 109.6 49.2 -63.5 -45.4 11.3 22.9 36.1 59 61 A W H X S+ 0 0 43 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.876 112.5 47.9 -62.0 -38.6 10.4 20.5 33.3 60 62 A I H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.2 -1,-0.2 0.919 108.3 55.6 -66.8 -43.5 7.0 19.8 35.0 61 63 A H H X S+ 0 0 73 -4,-2.9 4,-2.3 1,-0.2 -2,-0.2 0.916 107.8 49.1 -50.4 -45.7 6.5 23.6 35.4 62 64 A Q H X S+ 0 0 101 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.922 109.5 50.3 -68.9 -40.1 6.9 24.0 31.6 63 65 A A H <>S+ 0 0 2 -4,-1.8 5,-1.8 2,-0.2 4,-0.3 0.829 109.8 52.5 -63.8 -31.6 4.5 21.2 30.7 64 66 A A H ><5S+ 0 0 13 -4,-2.0 3,-0.9 2,-0.2 28,-0.2 0.952 112.3 44.1 -68.5 -48.0 2.0 22.8 33.1 65 67 A D H 3<5S+ 0 0 136 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.808 116.5 46.6 -64.6 -33.6 2.3 26.3 31.4 66 68 A A T 3<5S- 0 0 52 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.421 105.3-127.0 -90.6 -0.6 2.2 24.7 27.9 67 69 A A T < 5 + 0 0 60 -3,-0.9 -3,-0.2 -4,-0.3 -4,-0.1 0.810 58.3 150.3 60.5 32.5 -0.8 22.5 28.7 68 70 A E < - 0 0 44 -5,-1.8 25,-0.3 -6,-0.2 -1,-0.2 -0.729 48.3-108.7-102.0 145.2 1.1 19.5 27.4 69 71 A P - 0 0 23 0, 0.0 -65,-2.4 0, 0.0 2,-0.4 -0.312 30.1-149.0 -66.3 154.5 0.8 15.8 28.6 70 72 A V E -bc 4 95A 0 24,-2.2 26,-2.3 -67,-0.2 2,-0.5 -0.985 14.6-162.6-130.6 133.1 3.6 14.2 30.6 71 73 A I E -bc 5 96A 0 -67,-2.8 -65,-2.9 -2,-0.4 2,-0.5 -0.990 29.6-168.2-108.6 120.6 4.8 10.5 30.8 72 74 A L E +bc 6 97A 1 24,-2.7 26,-2.3 -2,-0.5 2,-0.5 -0.962 31.9 173.0-127.6 122.6 6.8 10.4 34.1 73 75 A N E -b 7 0A 8 -67,-2.4 -65,-2.9 -2,-0.5 -62,-0.1 -0.916 13.7-179.9-117.6 96.9 9.2 7.8 35.5 74 76 A A > - 0 0 0 -2,-0.5 3,-1.4 1,-0.3 -67,-0.1 0.389 21.5-151.7 -82.8 2.5 10.5 9.7 38.6 75 77 A G G > S- 0 0 17 1,-0.3 3,-1.8 -67,-0.2 4,-0.3 -0.349 71.0 -8.4 61.0-137.8 12.8 6.9 39.7 76 78 A G G > S+ 0 0 35 -67,-0.4 3,-1.4 1,-0.3 4,-0.4 0.753 128.9 69.9 -62.1 -29.2 13.3 6.9 43.5 77 79 A L G X> S+ 0 0 27 -3,-1.4 4,-2.2 1,-0.3 3,-0.7 0.695 80.3 78.9 -61.7 -21.6 11.5 10.3 43.8 78 80 A T G <4 S+ 0 0 0 -3,-1.8 36,-2.5 1,-0.2 37,-0.5 0.883 103.4 33.9 -50.4 -38.6 8.3 8.4 43.0 79 81 A H G <4 S+ 0 0 30 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.497 129.4 32.4 -97.2 -8.1 8.2 7.1 46.6 80 82 A T T <4 S+ 0 0 91 -3,-0.7 2,-0.7 -4,-0.4 -2,-0.2 0.710 87.4 92.2-126.3 -26.4 9.7 10.1 48.4 81 83 A S X + 0 0 6 -4,-2.2 4,-1.2 1,-0.2 -1,-0.1 -0.742 26.7 170.1 -97.6 110.2 8.9 13.5 46.8 82 84 A V H > S+ 0 0 71 -2,-0.7 4,-2.8 2,-0.2 5,-0.2 0.833 85.9 60.3 -71.4 -34.8 5.9 15.6 47.9 83 85 A A H > S+ 0 0 39 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.900 102.6 51.1 -61.4 -38.4 7.4 18.6 45.8 84 86 A L H > S+ 0 0 0 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.933 110.8 48.5 -65.7 -45.8 7.2 16.5 42.6 85 87 A R H X S+ 0 0 77 -4,-1.2 4,-2.1 2,-0.2 -2,-0.2 0.917 108.4 53.1 -57.6 -48.1 3.6 15.7 43.3 86 88 A D H X S+ 0 0 100 -4,-2.8 4,-0.5 1,-0.2 -2,-0.2 0.912 110.9 48.0 -54.6 -43.5 2.8 19.4 44.0 87 89 A A H >< S+ 0 0 5 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.931 111.8 49.5 -63.0 -43.4 4.3 20.3 40.6 88 90 A C H >< S+ 0 0 4 -4,-2.5 3,-1.7 1,-0.2 -2,-0.2 0.790 96.8 69.4 -67.4 -28.4 2.3 17.4 38.9 89 91 A A H 3< S+ 0 0 69 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.740 93.2 60.6 -61.1 -22.9 -1.0 18.5 40.5 90 92 A E T << S+ 0 0 116 -3,-1.1 2,-0.3 -4,-0.5 -1,-0.3 0.553 78.2 109.0 -77.8 -16.0 -0.8 21.7 38.2 91 93 A L < - 0 0 22 -3,-1.7 -27,-0.1 -4,-0.2 4,-0.1 -0.536 44.9-174.7 -68.5 127.8 -0.9 19.7 35.0 92 94 A S + 0 0 102 -2,-0.3 -1,-0.2 -28,-0.2 3,-0.1 0.663 68.6 65.3 -94.6 -21.0 -4.2 20.0 33.1 93 95 A A S S- 0 0 23 -25,-0.3 -25,-0.1 -30,-0.2 -23,-0.1 -0.518 106.9 -63.4 -93.3 167.9 -3.4 17.5 30.4 94 96 A P - 0 0 45 0, 0.0 -24,-2.2 0, 0.0 2,-0.5 -0.154 40.1-156.2 -61.5 145.4 -2.9 13.8 31.2 95 97 A L E -c 70 0A 7 -26,-0.2 25,-2.4 23,-0.1 26,-1.0 -0.995 8.5-169.0-115.5 118.3 -0.1 12.4 33.5 96 98 A I E -cd 71 121A 9 -26,-2.3 -24,-2.7 -2,-0.5 2,-0.4 -0.968 11.1-148.4-110.1 121.4 0.9 8.8 32.9 97 99 A E E -cd 72 122A 3 24,-2.2 26,-2.7 -2,-0.5 2,-0.4 -0.723 19.2-172.7 -86.8 132.3 3.2 7.2 35.5 98 100 A V E + d 0 123A 0 -26,-2.3 2,-0.4 -2,-0.4 26,-0.2 -0.991 13.1 179.1-131.4 133.7 5.6 4.6 34.1 99 101 A H E - d 0 124A 10 24,-2.0 26,-0.9 -2,-0.4 27,-0.6 -0.998 20.6-151.1-131.5 139.2 8.0 2.2 35.8 100 102 A I S S+ 0 0 10 -2,-0.4 27,-1.9 24,-0.2 -1,-0.1 0.956 83.6 52.0 -70.5 -52.9 10.1 -0.3 34.0 101 103 A S S S- 0 0 17 25,-0.1 2,-1.2 24,-0.1 24,-1.2 -0.366 99.1-102.8 -81.0 160.3 10.2 -2.9 36.8 102 104 A N > - 0 0 78 23,-0.3 3,-2.1 22,-0.2 4,-0.1 -0.717 35.7-169.9 -83.0 95.6 7.1 -4.2 38.6 103 105 A V G > S+ 0 0 11 -2,-1.2 3,-1.2 1,-0.3 -1,-0.2 0.768 79.6 66.3 -63.0 -22.1 7.4 -2.1 41.8 104 106 A H G 3 S+ 0 0 100 1,-0.3 -1,-0.3 -3,-0.1 7,-0.1 0.505 98.2 52.6 -78.7 -3.6 4.7 -4.2 43.4 105 107 A A G < S+ 0 0 73 -3,-2.1 -1,-0.3 5,-0.1 -2,-0.2 0.214 106.3 65.2-107.6 9.6 6.9 -7.3 43.4 106 108 A R S < S- 0 0 62 -3,-1.2 5,-0.1 1,-0.3 -3,-0.1 -0.209 101.6 -28.2-116.9-158.6 9.8 -5.5 45.2 107 109 A E > - 0 0 92 1,-0.1 3,-2.0 -2,-0.1 4,-0.4 -0.260 61.8-113.5 -61.8 146.8 10.4 -3.9 48.6 108 110 A E G > S+ 0 0 114 1,-0.3 3,-1.7 2,-0.2 4,-0.1 0.813 114.1 63.7 -48.2 -36.5 7.4 -2.5 50.4 109 111 A F G > S+ 0 0 116 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.770 97.4 57.4 -66.1 -22.4 8.7 1.1 50.0 110 112 A R G < S+ 0 0 55 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.591 92.6 70.8 -78.7 -10.2 8.4 0.8 46.2 111 113 A R G < S+ 0 0 108 -3,-1.7 2,-0.4 -4,-0.4 -1,-0.2 0.339 88.2 72.3 -90.2 3.4 4.7 -0.1 46.5 112 114 A H < - 0 0 110 -3,-0.8 2,-0.4 -4,-0.1 3,-0.0 -0.985 60.9-178.3-119.1 133.1 3.8 3.5 47.6 113 115 A S - 0 0 28 -2,-0.4 -34,-0.2 1,-0.1 -35,-0.1 -0.996 26.4-155.2-128.3 131.1 3.8 6.4 45.1 114 116 A Y S S+ 0 0 97 -36,-2.5 4,-0.2 -2,-0.4 -35,-0.1 0.601 99.6 50.6 -73.7 -10.0 3.1 10.0 45.7 115 117 A L S >> S+ 0 0 2 -37,-0.5 3,-1.6 2,-0.1 4,-1.1 0.804 87.6 76.7 -99.3 -33.9 2.2 10.3 42.0 116 118 A S G >4 S+ 0 0 43 1,-0.3 3,-0.9 2,-0.2 -2,-0.1 0.873 90.4 56.9 -49.0 -47.5 -0.3 7.4 41.4 117 119 A P G 34 S+ 0 0 93 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.720 115.1 35.8 -62.3 -21.1 -3.3 9.2 43.1 118 120 A I G <4 S+ 0 0 59 -3,-1.6 -2,-0.2 -4,-0.2 2,-0.2 0.450 98.0 100.1-109.8 -3.0 -3.1 12.3 40.8 119 121 A A S << S- 0 0 17 -4,-1.1 -23,-0.2 -3,-0.9 3,-0.1 -0.493 75.7-129.5 -77.6 150.4 -2.1 10.5 37.6 120 122 A T S S- 0 0 78 -25,-2.4 2,-0.3 1,-0.3 -24,-0.2 0.950 86.0 -26.9 -59.4 -53.6 -4.5 9.6 34.9 121 123 A G E -d 96 0A 27 -26,-1.0 -24,-2.2 2,-0.0 2,-0.4 -0.946 59.2-127.0-156.0-178.9 -3.1 6.0 35.0 122 124 A V E -d 97 0A 64 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.999 10.2-168.5-139.7 128.5 -0.1 3.9 35.8 123 125 A I E +d 98 0A 35 -26,-2.7 -24,-2.0 -2,-0.4 2,-0.3 -0.992 19.2 169.3-117.4 125.7 1.9 1.3 33.8 124 126 A V E +d 99 0A 32 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.972 52.4 16.8-135.1 151.7 4.5 -0.8 35.7 125 127 A G S S+ 0 0 34 -24,-1.2 -23,-0.3 -26,-0.9 -25,-0.2 0.442 84.5 105.6 78.5 2.7 6.6 -3.9 34.9 126 128 A L S > S- 0 0 104 -27,-0.6 3,-0.6 1,-0.3 4,-0.2 0.195 76.2-138.4 -99.1 14.2 6.2 -3.9 31.1 127 129 A G T > - 0 0 21 -27,-1.9 3,-1.9 -28,-0.2 4,-0.3 -0.168 60.0 -21.4 64.3-159.1 9.8 -2.7 30.7 128 130 A I T >> S+ 0 0 25 1,-0.3 3,-1.5 -106,-0.2 4,-0.9 0.830 129.3 70.9 -48.6 -38.6 10.7 -0.1 28.2 129 131 A Q H <> S+ 0 0 111 -3,-0.6 4,-2.7 1,-0.3 5,-0.3 0.785 80.4 78.6 -55.4 -26.0 7.6 -0.8 26.2 130 132 A G H <> S+ 0 0 0 -3,-1.9 4,-1.9 -4,-0.2 -1,-0.3 0.903 93.5 47.8 -44.0 -49.7 5.7 0.8 29.1 131 133 A Y H <> S+ 0 0 0 -3,-1.5 4,-1.7 -4,-0.3 -1,-0.2 0.911 111.0 50.2 -59.7 -45.8 6.7 4.2 27.6 132 134 A L H X S+ 0 0 22 -4,-0.9 4,-1.7 1,-0.2 -2,-0.2 0.853 110.2 49.8 -61.7 -39.2 5.6 3.3 24.1 133 135 A L H X S+ 0 0 63 -4,-2.7 4,-2.0 2,-0.2 -1,-0.2 0.841 107.9 54.0 -71.9 -33.3 2.2 2.0 25.3 134 136 A A H X S+ 0 0 0 -4,-1.9 4,-2.1 -5,-0.3 -2,-0.2 0.856 106.6 52.8 -65.1 -38.8 1.7 5.3 27.3 135 137 A L H X S+ 0 0 0 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.931 107.5 51.2 -59.9 -44.9 2.4 7.2 24.0 136 138 A R H X S+ 0 0 91 -4,-1.7 4,-1.9 1,-0.2 -2,-0.2 0.888 107.6 52.6 -64.7 -41.0 -0.3 5.1 22.2 137 139 A Y H X S+ 0 0 85 -4,-2.0 4,-0.6 2,-0.2 -1,-0.2 0.941 110.8 47.3 -54.5 -50.4 -2.8 5.9 25.0 138 140 A L H >< S+ 0 0 18 -4,-2.1 3,-1.0 1,-0.2 -2,-0.2 0.908 108.2 56.3 -62.8 -38.8 -2.1 9.7 24.6 139 141 A A H 3< S+ 0 0 34 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.854 109.9 44.6 -59.1 -40.0 -2.4 9.3 20.7 140 142 A E H 3< 0 0 143 -4,-1.9 -1,-0.2 -3,-0.2 -2,-0.2 0.452 360.0 360.0 -91.2 4.1 -5.9 7.9 21.0 141 143 A H << 0 0 159 -3,-1.0 -2,-0.2 -4,-0.6 -3,-0.2 0.513 360.0 360.0-121.0 360.0 -7.0 10.4 23.6