==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 28-JAN-11 2Y71 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR J.M.OTERO,A.L.LLAMAS-SAIZ,G.C.FOX,L.TIZON,V.F.V.PRAZERES,H.L . 138 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7002.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 101 73.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.2 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 . 0 0.0 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 . 7 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 30.4 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 0 0 0 1 0 0 0 0 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 153 0, 0.0 41,-2.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -63.5 -12.0 -15.0 -32.6 2 4 A I E -a 42 0A 56 39,-0.2 2,-0.4 41,-0.1 41,-0.2 -0.729 360.0-174.3 -88.4 131.1 -9.7 -14.4 -35.5 3 5 A V E -a 43 0A 2 39,-2.6 41,-2.5 -2,-0.4 2,-0.5 -0.996 14.7-144.4-122.8 133.4 -6.8 -16.9 -36.1 4 6 A N E -ab 44 68A 21 63,-2.3 65,-2.7 -2,-0.4 2,-0.5 -0.839 9.2-165.8 -97.2 127.4 -4.2 -16.5 -38.7 5 7 A V E -ab 45 69A 0 39,-2.8 41,-2.6 -2,-0.5 2,-0.5 -0.975 12.1-171.6-113.1 117.4 -2.9 -19.6 -40.4 6 8 A I E -ab 46 70A 3 63,-2.7 65,-2.7 -2,-0.5 2,-0.4 -0.960 6.8-166.9-119.3 125.6 0.3 -18.9 -42.3 7 9 A N E -ab 47 71A 0 39,-2.7 41,-2.1 -2,-0.5 65,-0.2 -0.931 10.0-154.9-114.4 132.5 2.0 -21.3 -44.6 8 10 A G > - 0 0 0 63,-2.9 3,-1.5 -2,-0.4 4,-0.3 0.082 45.4 -16.8 -91.9-157.7 5.6 -20.8 -45.9 9 11 A P T 3 S+ 0 0 22 0, 0.0 65,-0.4 0, 0.0 -1,-0.2 -0.042 121.5 4.0 -60.3 144.1 7.5 -21.9 -48.9 10 12 A N T > S+ 0 0 114 63,-0.1 3,-2.2 -3,-0.1 4,-0.1 0.138 92.5 109.7 75.5 -13.0 6.4 -24.8 -51.2 11 13 A L G X + 0 0 11 -3,-1.5 3,-1.2 1,-0.3 -1,-0.1 0.711 67.0 68.9 -70.0 -15.8 3.2 -25.4 -49.3 12 14 A G G 3 S+ 0 0 40 -4,-0.3 13,-0.3 1,-0.2 -1,-0.3 0.680 92.5 62.4 -64.9 -18.3 1.3 -24.0 -52.3 13 15 A R G < S+ 0 0 215 -3,-2.2 -1,-0.2 11,-0.1 -2,-0.2 0.383 74.7 135.4 -90.5 -2.6 2.4 -27.2 -54.1 14 16 A L < 0 0 16 -3,-1.2 11,-0.7 1,-0.2 12,-0.2 -0.158 360.0 360.0 -49.8 139.5 0.5 -29.6 -51.7 15 17 A G 0 0 57 6,-0.7 7,-0.2 9,-0.2 9,-0.2 0.614 360.0 360.0 137.5 360.0 -1.4 -32.4 -53.4 16 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 17 21 A P > 0 0 120 0, 0.0 4,-1.7 0, 0.0 6,-0.1 0.000 360.0 360.0 360.0 -2.8 1.6 -37.2 -52.1 18 22 A A T 4 + 0 0 104 1,-0.2 4,-0.1 2,-0.2 0, 0.0 0.858 360.0 20.7 -61.6 -41.2 3.9 -39.6 -50.3 19 23 A V T 4 S+ 0 0 76 2,-0.1 -1,-0.2 1,-0.1 0, 0.0 0.843 136.0 28.9 -98.0 -40.0 5.3 -37.2 -47.6 20 24 A Y T 4 S- 0 0 98 1,-0.3 3,-0.2 79,-0.1 -2,-0.2 0.451 105.9-115.9-108.2 2.0 2.8 -34.4 -47.3 21 25 A G < - 0 0 33 -4,-1.7 -6,-0.7 1,-0.1 -1,-0.3 -0.140 28.3 -82.1 87.0 173.4 -0.4 -36.1 -48.3 22 26 A G S S+ 0 0 48 -7,-0.2 2,-0.4 -8,-0.1 -1,-0.1 0.369 85.8 113.4-100.0 4.0 -2.8 -35.6 -51.2 23 27 A T - 0 0 39 -3,-0.2 2,-0.1 -6,-0.1 -8,-0.0 -0.631 61.7-135.8 -78.6 127.7 -4.8 -32.7 -49.9 24 28 A T > - 0 0 48 -2,-0.4 4,-2.6 -9,-0.2 -9,-0.2 -0.339 21.8-108.7 -77.2 164.6 -4.2 -29.5 -52.0 25 29 A H H > S+ 0 0 21 -11,-0.7 4,-2.6 -13,-0.3 5,-0.2 0.925 121.0 52.0 -61.1 -40.7 -3.6 -26.1 -50.5 26 30 A D H > S+ 0 0 136 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.914 111.0 47.8 -62.4 -40.9 -7.1 -24.9 -51.7 27 31 A E H > S+ 0 0 102 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.903 109.6 53.5 -63.8 -41.2 -8.7 -28.0 -50.0 28 32 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.919 107.5 50.4 -59.8 -45.4 -6.7 -27.3 -46.8 29 33 A V H X S+ 0 0 26 -4,-2.6 4,-2.7 1,-0.2 -2,-0.2 0.944 111.6 48.9 -58.1 -46.4 -8.0 -23.7 -46.8 30 34 A A H X S+ 0 0 55 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.903 112.0 47.7 -58.2 -46.2 -11.6 -25.1 -47.2 31 35 A L H X S+ 0 0 42 -4,-2.7 4,-2.3 2,-0.2 -1,-0.2 0.907 113.8 47.7 -62.8 -42.9 -11.1 -27.6 -44.4 32 36 A I H X S+ 0 0 0 -4,-2.7 4,-2.7 -5,-0.2 -2,-0.2 0.925 110.9 50.2 -65.0 -44.6 -9.6 -25.0 -42.0 33 37 A E H X S+ 0 0 102 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.918 112.2 48.5 -61.3 -42.7 -12.4 -22.5 -42.7 34 38 A R H X S+ 0 0 153 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.906 113.5 45.9 -61.3 -47.0 -15.0 -25.2 -42.0 35 39 A E H X S+ 0 0 32 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.908 110.8 52.8 -66.3 -41.4 -13.4 -26.3 -38.8 36 40 A A H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 4,-0.5 0.941 108.7 50.9 -57.9 -44.7 -12.9 -22.7 -37.6 37 41 A A H ><5S+ 0 0 70 -4,-2.2 3,-1.4 1,-0.3 -1,-0.2 0.915 107.9 51.9 -60.9 -44.6 -16.6 -22.0 -38.2 38 42 A E H 3<5S+ 0 0 133 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.802 112.5 46.8 -60.5 -30.1 -17.6 -25.1 -36.2 39 43 A L T 3<5S- 0 0 32 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.402 119.0-108.9 -91.2 -3.0 -15.4 -23.9 -33.3 40 44 A G T < 5S+ 0 0 54 -3,-1.4 2,-0.2 -4,-0.5 -3,-0.2 0.703 81.1 118.4 79.3 23.2 -16.8 -20.3 -33.5 41 45 A L < - 0 0 25 -5,-2.9 2,-0.5 -6,-0.2 -1,-0.3 -0.673 60.8-133.0-110.8 167.2 -13.5 -18.9 -34.9 42 46 A K E -a 2 0A 139 -41,-2.7 -39,-2.6 -2,-0.2 2,-0.5 -0.992 22.7-156.0-120.7 118.2 -12.7 -17.1 -38.2 43 47 A A E -a 3 0A 9 -2,-0.5 2,-0.6 -41,-0.2 -39,-0.2 -0.839 7.5-164.1 -97.8 133.1 -9.6 -18.5 -39.9 44 48 A V E -a 4 0A 32 -41,-2.5 -39,-2.8 -2,-0.5 2,-0.5 -0.977 15.0-164.3-114.0 111.4 -7.6 -16.3 -42.2 45 49 A V E +a 5 0A 13 -2,-0.6 2,-0.3 -41,-0.2 -39,-0.2 -0.870 12.6 171.0-107.4 129.4 -5.3 -18.6 -44.2 46 50 A R E -a 6 0A 118 -41,-2.6 -39,-2.7 -2,-0.5 2,-0.4 -0.974 10.9-169.2-136.2 147.0 -2.3 -17.3 -46.2 47 51 A Q E +a 7 0A 55 -2,-0.3 2,-0.3 -41,-0.2 -39,-0.2 -0.998 11.7 163.0-138.0 139.9 0.6 -18.9 -48.1 48 52 A S - 0 0 19 -41,-2.1 -37,-0.2 -2,-0.4 -2,-0.0 -0.979 37.2-151.4-152.3 148.8 3.8 -17.4 -49.6 49 53 A D S S+ 0 0 101 -2,-0.3 2,-0.6 -40,-0.1 -41,-0.1 0.420 79.7 93.0 -88.8 -3.7 7.2 -18.5 -50.8 50 54 A S > - 0 0 55 1,-0.2 4,-2.3 -42,-0.1 3,-0.3 -0.842 63.1-156.6 -98.5 118.7 8.5 -15.0 -49.8 51 55 A E H > S+ 0 0 81 -2,-0.6 4,-2.7 1,-0.2 5,-0.2 0.902 96.8 56.0 -56.8 -41.8 10.1 -14.6 -46.4 52 56 A A H > S+ 0 0 70 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.893 107.8 48.4 -60.2 -40.3 9.3 -10.8 -46.5 53 57 A Q H > S+ 0 0 71 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.911 110.9 50.1 -65.4 -43.5 5.6 -11.5 -47.1 54 58 A L H X S+ 0 0 1 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.921 109.2 52.5 -59.6 -44.3 5.5 -14.0 -44.3 55 59 A L H X S+ 0 0 32 -4,-2.7 4,-2.8 1,-0.2 -1,-0.2 0.897 107.3 52.3 -57.7 -42.0 7.2 -11.4 -42.0 56 60 A D H X S+ 0 0 70 -4,-1.9 4,-2.1 1,-0.2 -1,-0.2 0.907 109.0 49.0 -64.2 -41.1 4.5 -8.9 -43.0 57 61 A W H X S+ 0 0 40 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.896 111.9 49.0 -65.6 -37.7 1.7 -11.2 -42.1 58 62 A I H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.939 109.2 52.9 -64.6 -43.7 3.4 -12.0 -38.7 59 63 A H H X S+ 0 0 73 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.891 108.2 51.2 -56.0 -43.3 3.8 -8.2 -38.1 60 64 A Q H X S+ 0 0 105 -4,-2.1 4,-2.0 1,-0.2 -1,-0.2 0.911 109.2 49.8 -62.6 -42.8 0.1 -7.7 -38.8 61 65 A A H X>S+ 0 0 2 -4,-2.0 5,-2.2 2,-0.2 4,-0.7 0.864 110.1 51.2 -63.8 -37.3 -0.8 -10.5 -36.3 62 66 A A H ><5S+ 0 0 15 -4,-2.2 3,-0.7 2,-0.2 -2,-0.2 0.931 110.4 48.2 -64.0 -44.6 1.4 -8.9 -33.7 63 67 A D H 3<5S+ 0 0 133 -4,-2.5 -2,-0.2 1,-0.2 -1,-0.2 0.854 116.9 43.2 -64.9 -32.3 -0.2 -5.5 -34.2 64 68 A A H 3<5S- 0 0 52 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.506 105.1-127.6 -91.2 -4.5 -3.7 -7.1 -33.9 65 69 A A T <<5 + 0 0 58 -4,-0.7 -3,-0.2 -3,-0.7 -4,-0.1 0.895 57.7 151.8 54.2 43.2 -2.8 -9.4 -31.0 66 70 A E < - 0 0 44 -5,-2.2 25,-0.3 -6,-0.1 -1,-0.2 -0.804 47.2-109.8-103.2 144.9 -4.1 -12.4 -32.9 67 71 A P - 0 0 22 0, 0.0 -63,-2.3 0, 0.0 2,-0.4 -0.308 29.8-148.4 -67.3 157.7 -2.9 -15.9 -32.6 68 72 A V E -bc 4 93A 0 24,-2.2 26,-2.6 -65,-0.2 2,-0.6 -0.995 15.6-163.0-132.9 134.1 -0.9 -17.6 -35.3 69 73 A I E -bc 5 94A 0 -65,-2.7 -63,-2.7 -2,-0.4 2,-0.5 -0.985 29.8-169.7-109.4 117.3 -0.7 -21.2 -36.5 70 74 A L E +bc 6 95A 1 24,-2.5 26,-2.2 -2,-0.6 2,-0.6 -0.954 30.3 178.4-121.8 124.2 2.5 -21.3 -38.6 71 75 A N E -b 7 0A 6 -65,-2.7 -63,-2.9 -2,-0.5 -60,-0.1 -0.912 13.6-178.4-115.3 97.0 3.9 -23.9 -40.9 72 76 A A > - 0 0 0 -2,-0.6 3,-1.4 1,-0.2 -65,-0.1 0.434 19.1-154.0 -78.9 -0.9 7.0 -22.1 -42.0 73 77 A G G > S- 0 0 17 1,-0.3 3,-1.9 -65,-0.2 4,-0.3 -0.312 70.6 -10.2 57.6-138.8 8.2 -24.9 -44.4 74 78 A G G > S+ 0 0 36 -65,-0.4 3,-1.4 1,-0.3 4,-0.4 0.763 128.5 71.8 -67.0 -21.5 11.9 -24.9 -44.9 75 79 A L G X> S+ 0 0 28 -3,-1.4 4,-2.6 1,-0.3 3,-0.8 0.726 80.3 77.0 -64.7 -20.7 12.3 -21.5 -43.1 76 80 A T G <4 S+ 0 0 0 -3,-1.9 36,-2.5 1,-0.2 37,-0.5 0.850 102.3 37.4 -47.7 -43.1 11.5 -23.3 -39.9 77 81 A H G <4 S+ 0 0 32 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.516 129.1 28.8 -92.7 -8.7 15.1 -24.6 -39.9 78 82 A T T <4 S+ 0 0 93 -3,-0.8 2,-0.8 -4,-0.4 -2,-0.2 0.628 88.5 92.1-128.9 -24.1 16.8 -21.6 -41.3 79 83 A S X + 0 0 7 -4,-2.6 4,-1.5 1,-0.2 -1,-0.1 -0.757 25.0 168.1-103.4 106.6 15.3 -18.2 -40.5 80 84 A V H > S+ 0 0 67 -2,-0.8 4,-2.8 2,-0.2 5,-0.2 0.869 85.0 61.6 -71.2 -35.0 16.2 -16.1 -37.5 81 85 A A H > S+ 0 0 45 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.913 104.8 47.1 -57.2 -42.5 14.3 -13.2 -39.0 82 86 A L H > S+ 0 0 1 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.919 110.6 52.1 -66.9 -43.7 11.1 -15.2 -38.9 83 87 A R H X S+ 0 0 74 -4,-1.5 4,-2.0 1,-0.2 -2,-0.2 0.938 109.1 50.5 -54.4 -47.3 11.8 -16.3 -35.3 84 88 A D H < S+ 0 0 96 -4,-2.8 4,-0.5 1,-0.2 -1,-0.2 0.889 109.6 49.7 -64.9 -36.9 12.3 -12.7 -34.3 85 89 A A H >< S+ 0 0 7 -4,-2.0 3,-1.2 -5,-0.2 4,-0.3 0.927 112.0 48.9 -63.7 -43.0 9.1 -11.5 -35.9 86 90 A C H >< S+ 0 0 4 -4,-2.4 3,-1.4 1,-0.3 -2,-0.2 0.813 98.0 67.5 -68.4 -28.9 7.2 -14.3 -34.1 87 91 A A T 3< S+ 0 0 61 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.696 93.1 62.7 -63.8 -17.7 8.8 -13.4 -30.8 88 92 A E T < S+ 0 0 115 -3,-1.2 -1,-0.3 -4,-0.5 -2,-0.2 0.661 77.6 110.6 -78.8 -19.0 6.7 -10.2 -30.9 89 93 A L < - 0 0 22 -3,-1.4 -27,-0.1 -4,-0.3 4,-0.1 -0.394 46.6-172.1 -63.8 129.5 3.4 -12.1 -30.9 90 94 A S S S+ 0 0 100 -28,-0.2 -1,-0.2 -2,-0.1 3,-0.1 0.718 70.2 64.4 -90.5 -26.7 1.5 -11.6 -27.6 91 95 A A S S- 0 0 22 -25,-0.3 -25,-0.1 1,-0.2 -23,-0.1 -0.455 106.9 -65.9 -89.6 171.2 -1.2 -14.2 -28.5 92 96 A P - 0 0 42 0, 0.0 -24,-2.2 0, 0.0 2,-0.5 -0.180 40.0-155.2 -66.8 149.3 -0.3 -17.9 -28.9 93 97 A L E -c 68 0A 6 -26,-0.2 25,-2.7 23,-0.1 26,-1.1 -0.995 8.3-169.3-118.6 121.3 1.9 -19.3 -31.7 94 98 A I E -cd 69 119A 8 -26,-2.6 -24,-2.5 -2,-0.5 2,-0.4 -0.966 11.1-149.0-114.8 121.8 1.4 -22.9 -32.6 95 99 A E E -cd 70 120A 2 24,-2.3 26,-2.5 -2,-0.5 2,-0.4 -0.769 17.8-170.8 -86.6 130.0 4.0 -24.4 -34.9 96 100 A V E - d 0 121A 0 -26,-2.2 2,-0.4 -2,-0.4 26,-0.2 -0.976 12.7-177.0-125.8 136.7 2.6 -27.1 -37.2 97 101 A H E - d 0 122A 10 24,-2.4 26,-1.2 -2,-0.4 27,-0.6 -0.999 18.2-152.5-127.2 132.0 4.4 -29.6 -39.5 98 102 A I S S+ 0 0 9 -2,-0.4 27,-1.9 24,-0.2 2,-0.1 0.923 82.6 52.9 -66.1 -47.9 2.5 -31.9 -41.7 99 103 A S S S- 0 0 12 25,-0.1 2,-1.4 24,-0.1 24,-1.0 -0.448 98.7-102.9 -86.5 158.3 5.3 -34.5 -41.8 100 104 A N > - 0 0 73 23,-0.3 3,-2.1 22,-0.2 4,-0.1 -0.708 35.7-170.7 -80.3 92.8 7.1 -36.0 -38.8 101 105 A V G > S+ 0 0 10 -2,-1.4 3,-1.0 1,-0.3 -1,-0.2 0.697 79.4 65.5 -60.7 -19.1 10.2 -33.9 -39.0 102 106 A H G 3 S+ 0 0 87 1,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.566 98.6 52.3 -80.4 -8.2 11.9 -36.1 -36.4 103 107 A A G < S+ 0 0 78 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.2 0.230 106.8 63.2-107.6 11.9 11.8 -39.1 -38.6 104 108 A R S < S- 0 0 71 -3,-1.0 5,-0.1 1,-0.3 -3,-0.1 -0.190 101.7 -25.4-119.2-154.8 13.5 -37.4 -41.5 105 109 A E > - 0 0 85 1,-0.1 3,-1.5 -2,-0.1 4,-0.4 -0.254 61.9-115.8 -60.3 150.5 16.9 -35.7 -42.2 106 110 A E G > S+ 0 0 115 1,-0.3 3,-2.0 2,-0.2 4,-0.2 0.844 112.1 63.7 -55.4 -37.9 18.8 -34.5 -39.1 107 111 A F G > S+ 0 0 115 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.791 96.4 58.8 -61.0 -26.2 18.6 -30.9 -40.3 108 112 A R G < S+ 0 0 46 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.580 89.7 72.8 -77.7 -9.9 14.8 -31.0 -40.1 109 113 A R G < S+ 0 0 121 -3,-2.0 2,-0.5 -4,-0.4 -1,-0.2 0.435 85.9 76.6 -85.3 -0.6 15.0 -31.8 -36.4 110 114 A H < - 0 0 107 -3,-1.0 2,-0.4 -4,-0.2 3,-0.0 -0.956 59.4-178.8-113.5 130.9 16.0 -28.3 -35.5 111 115 A S - 0 0 27 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.996 26.0-159.9-127.6 129.3 13.6 -25.4 -35.4 112 116 A Y S S+ 0 0 95 -36,-2.5 4,-0.2 -2,-0.4 -35,-0.1 0.687 97.2 53.0 -71.1 -18.1 14.2 -21.8 -34.7 113 117 A L S >> S+ 0 0 3 -37,-0.5 3,-1.7 1,-0.1 4,-1.2 0.814 87.9 74.3 -89.2 -34.6 10.5 -21.4 -33.9 114 118 A S G >4 S+ 0 0 45 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.853 90.6 56.6 -54.2 -39.6 9.9 -24.1 -31.4 115 119 A P G 34 S+ 0 0 92 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.746 115.7 37.4 -65.6 -21.2 11.6 -22.4 -28.5 116 120 A I G <4 S+ 0 0 57 -3,-1.7 -2,-0.2 -4,-0.2 -23,-0.1 0.471 98.7 98.1-107.1 -3.4 9.3 -19.4 -28.8 117 121 A A S << S- 0 0 17 -4,-1.2 -23,-0.2 -3,-0.6 3,-0.1 -0.435 74.4-131.9 -78.9 152.9 6.1 -21.2 -29.8 118 122 A T S S- 0 0 77 -25,-2.7 2,-0.3 1,-0.3 -24,-0.2 0.945 85.8 -25.6 -61.7 -49.6 3.4 -22.1 -27.3 119 123 A G E -d 94 0A 28 -26,-1.1 -24,-2.3 -3,-0.0 2,-0.4 -0.938 59.3-129.7-159.1 176.8 3.4 -25.6 -28.7 120 124 A V E -d 95 0A 64 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.998 8.6-166.6-141.1 134.1 4.2 -27.7 -31.7 121 125 A I E +d 96 0A 37 -26,-2.5 -24,-2.4 -2,-0.4 2,-0.4 -0.996 18.7 171.7-122.8 124.1 2.3 -30.4 -33.6 122 126 A V E +d 97 0A 33 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.982 52.5 15.8-132.4 147.4 4.2 -32.6 -36.1 123 127 A G S S+ 0 0 33 -26,-1.2 -23,-0.3 -24,-1.0 -25,-0.2 0.476 83.4 107.5 83.1 2.9 3.4 -35.7 -38.1 124 128 A L S > S- 0 0 99 -27,-0.6 3,-0.7 1,-0.4 4,-0.2 0.154 76.6-131.5-100.0 19.4 -0.4 -35.6 -37.9 125 129 A G T > - 0 0 24 -27,-1.9 3,-1.7 1,-0.2 -1,-0.4 -0.194 62.1 -30.1 65.5-156.3 -0.9 -34.5 -41.4 126 130 A I T >> S+ 0 0 30 1,-0.3 3,-1.5 2,-0.2 4,-0.9 0.774 128.4 77.4 -71.6 -17.1 -3.1 -31.7 -42.3 127 131 A Q H <> S+ 0 0 113 -3,-0.7 4,-2.6 1,-0.3 -1,-0.3 0.819 78.2 75.5 -59.0 -23.4 -5.3 -32.6 -39.3 128 132 A G H <> S+ 0 0 1 -3,-1.7 4,-2.1 -4,-0.2 -1,-0.3 0.861 92.3 51.6 -55.2 -36.5 -2.5 -30.9 -37.3 129 133 A Y H <> S+ 0 0 0 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.2 0.898 110.4 48.3 -65.8 -39.3 -3.9 -27.5 -38.4 130 134 A L H X S+ 0 0 23 -4,-0.9 4,-1.7 -3,-0.2 -2,-0.2 0.848 110.9 50.0 -71.3 -36.1 -7.4 -28.5 -37.3 131 135 A L H X S+ 0 0 59 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.879 107.8 54.2 -68.6 -39.9 -6.1 -29.7 -33.9 132 136 A A H X S+ 0 0 0 -4,-2.1 4,-2.0 -5,-0.3 -2,-0.2 0.920 107.5 51.6 -57.1 -41.8 -4.2 -26.4 -33.5 133 137 A L H X S+ 0 0 1 -4,-1.9 4,-2.3 1,-0.2 -2,-0.2 0.906 107.6 51.8 -61.2 -43.0 -7.5 -24.5 -34.1 134 138 A R H X S+ 0 0 109 -4,-1.7 4,-1.8 2,-0.2 -1,-0.2 0.861 106.8 53.4 -65.0 -35.5 -9.2 -26.6 -31.4 135 139 A Y H X S+ 0 0 85 -4,-2.0 4,-1.0 2,-0.2 -1,-0.2 0.950 110.6 47.2 -59.0 -48.2 -6.5 -25.8 -28.9 136 140 A L H < S+ 0 0 19 -4,-2.0 3,-0.4 1,-0.2 -2,-0.2 0.880 110.9 51.9 -65.3 -35.8 -7.0 -22.1 -29.6 137 141 A A H < S+ 0 0 34 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.828 110.5 47.0 -68.8 -35.5 -10.8 -22.4 -29.3 138 142 A E H < 0 0 140 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.573 360.0 360.0 -85.0 -10.6 -10.6 -24.1 -25.9 139 143 A H < 0 0 157 -4,-1.0 -2,-0.2 -3,-0.4 -1,-0.2 0.266 360.0 360.0-108.0 360.0 -8.1 -21.5 -24.7