==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 27-JUN-02 1H0S . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.W.ROSZAK,M.FREDERICKSON,C.ABELL,J.R.COGGINS,A.J.LAPTHORN . 137 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7083.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 105 76.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.3 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 . 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 . 10 7.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 32.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.5 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 0 1 0 0 0 1 0 1 1 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 2 A E 0 0 115 0, 0.0 137,-0.0 0, 0.0 63,-0.0 0.000 360.0 360.0 360.0 149.1 13.6 51.9 33.4 2 3 A L + 0 0 110 37,-0.1 38,-3.0 136,-0.1 2,-0.3 0.859 360.0 85.1 -70.5 -38.1 14.9 50.6 30.0 3 4 A I E +a 40 0A 44 36,-0.2 2,-0.4 38,-0.1 38,-0.2 -0.545 44.5 173.7 -87.5 131.4 14.5 53.6 27.7 4 5 A V E -a 41 0A 2 36,-2.4 38,-2.4 -2,-0.3 2,-0.4 -0.999 22.0-142.0-126.0 131.3 17.0 56.4 27.3 5 6 A N E -ab 42 66A 20 60,-2.2 62,-3.0 -2,-0.4 2,-0.5 -0.812 10.4-165.8 -88.8 129.3 16.5 59.2 24.7 6 7 A V E -ab 43 67A 1 36,-2.9 38,-2.6 -2,-0.4 2,-0.5 -0.973 12.3-172.1-116.5 115.3 19.7 60.4 22.9 7 8 A I E -ab 44 68A 3 60,-2.9 62,-2.6 -2,-0.5 2,-0.4 -0.939 6.5-167.7-120.2 120.1 18.9 63.7 21.1 8 9 A N E -ab 45 69A 0 36,-2.9 38,-2.2 -2,-0.5 62,-0.2 -0.928 8.9-159.0-106.5 133.9 21.4 65.4 18.8 9 10 A G > - 0 0 0 60,-2.9 3,-1.7 -2,-0.4 4,-0.3 0.056 44.6 -13.9 -96.8-158.8 20.9 69.0 17.5 10 11 A P T 3 S+ 0 0 20 0, 0.0 62,-0.5 0, 0.0 -1,-0.2 -0.041 122.7 4.6 -51.3 136.4 22.1 71.1 14.6 11 12 A N T > S+ 0 0 87 60,-0.1 3,-1.6 -3,-0.1 7,-0.1 0.170 93.8 108.8 79.5 -6.1 25.1 69.9 12.4 12 13 A L G X + 0 0 3 -3,-1.7 3,-1.1 1,-0.3 -1,-0.1 0.728 68.5 66.7 -75.0 -16.6 25.4 66.5 14.2 13 14 A G G 3 S+ 0 0 23 -4,-0.3 10,-0.3 1,-0.2 -1,-0.3 0.647 92.6 64.2 -68.2 -12.7 24.1 64.8 11.1 14 15 A R G X> S+ 0 0 132 -3,-1.6 4,-1.1 8,-0.1 3,-1.1 0.333 70.1 135.9 -94.3 2.5 27.3 66.0 9.4 15 16 A L T <4 + 0 0 14 -3,-1.1 8,-0.6 1,-0.2 11,-0.0 -0.225 60.8 40.5 -51.1 134.7 29.6 63.9 11.6 16 17 A G T 34 S+ 0 0 33 6,-0.2 -1,-0.2 7,-0.1 6,-0.2 0.615 120.7 40.0 93.6 8.3 32.3 62.1 9.4 17 18 A R T <4 0 0 162 -3,-1.1 -2,-0.2 4,-0.1 5,-0.1 0.178 360.0 360.0-140.6 -10.6 33.1 64.9 7.0 18 19 A R < 0 0 171 -4,-1.1 -3,-0.1 -7,-0.1 -4,-0.0 0.426 360.0 360.0 -58.6 360.0 33.0 67.9 9.6 19 ! 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 20 26 A G 0 0 109 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 -44.1 35.6 59.7 10.7 21 27 A T - 0 0 56 4,-0.1 -4,-0.1 1,-0.1 2,-0.1 -0.517 360.0-147.9 -69.9 125.0 32.6 58.3 12.7 22 28 A T > - 0 0 57 -2,-0.3 4,-2.3 -6,-0.2 -6,-0.2 -0.363 25.9-107.9 -82.0 166.9 29.3 59.1 11.0 23 29 A H H > S+ 0 0 22 -8,-0.6 4,-2.6 -10,-0.3 5,-0.2 0.922 121.7 53.4 -60.6 -43.4 26.0 59.8 12.7 24 30 A D H > S+ 0 0 135 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.930 110.9 48.0 -53.0 -43.5 24.7 56.3 11.6 25 31 A E H > S+ 0 0 99 1,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.912 108.6 53.0 -67.3 -40.1 27.8 54.7 13.1 26 32 A L H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.925 107.7 51.6 -59.7 -47.5 27.3 56.7 16.3 27 33 A V H X S+ 0 0 28 -4,-2.6 4,-2.8 1,-0.2 -2,-0.2 0.948 110.8 49.1 -52.9 -49.3 23.7 55.4 16.5 28 34 A A H X S+ 0 0 47 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.888 110.6 49.0 -56.8 -46.3 25.1 51.8 16.1 29 35 A L H X S+ 0 0 35 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.910 113.3 47.3 -60.3 -45.1 27.7 52.3 18.8 30 36 A I H X S+ 0 0 0 -4,-2.5 4,-2.9 -5,-0.2 -2,-0.2 0.940 110.9 51.0 -63.3 -45.6 25.1 53.7 21.2 31 37 A E H X S+ 0 0 101 -4,-2.8 4,-2.4 -5,-0.2 -2,-0.2 0.916 111.3 48.3 -58.9 -44.2 22.6 50.9 20.5 32 38 A R H X S+ 0 0 169 -4,-2.1 4,-2.0 2,-0.2 -1,-0.2 0.907 112.8 47.0 -63.7 -43.9 25.3 48.2 21.2 33 39 A E H X S+ 0 0 30 -4,-2.1 4,-1.6 2,-0.2 -2,-0.2 0.931 110.7 53.5 -67.9 -39.8 26.4 49.8 24.5 34 40 A A H >X>S+ 0 0 1 -4,-2.9 5,-2.8 1,-0.2 4,-0.5 0.941 107.8 49.9 -60.6 -44.6 22.8 50.2 25.6 35 41 A A H ><5S+ 0 0 71 -4,-2.4 3,-1.2 1,-0.3 -1,-0.2 0.908 108.7 52.9 -61.2 -42.5 22.1 46.5 25.0 36 42 A E H 3<5S+ 0 0 137 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.825 112.0 46.3 -57.6 -34.6 25.2 45.6 27.0 37 43 A L H <<5S- 0 0 32 -4,-1.6 -1,-0.2 -3,-0.5 -2,-0.2 0.416 118.6-109.1 -90.4 -3.0 23.9 47.8 29.9 38 44 A G T <<5S+ 0 0 50 -3,-1.2 -3,-0.2 -4,-0.5 2,-0.2 0.677 81.3 117.5 80.7 21.4 20.4 46.4 29.7 39 45 A L < - 0 0 24 -5,-2.8 2,-0.5 -6,-0.2 -1,-0.3 -0.628 60.7-132.3-109.8 170.5 18.9 49.7 28.3 40 46 A K E -a 3 0A 136 -38,-3.0 -36,-2.4 -2,-0.2 2,-0.4 -0.983 22.0-155.3-123.4 120.0 17.2 50.6 25.1 41 47 A A E -a 4 0A 10 -2,-0.5 2,-0.6 -38,-0.2 -36,-0.2 -0.811 7.9-163.6 -99.5 134.1 18.5 53.8 23.4 42 48 A V E -a 5 0A 35 -38,-2.4 -36,-2.9 -2,-0.4 2,-0.5 -0.963 15.9-166.3-112.4 107.5 16.3 55.8 21.1 43 49 A V E +a 6 0A 12 -2,-0.6 2,-0.3 -38,-0.2 -36,-0.2 -0.855 11.8 170.6-107.2 127.4 18.7 58.1 19.1 44 50 A R E -a 7 0A 121 -38,-2.6 -36,-2.9 -2,-0.5 2,-0.4 -0.964 12.0-166.7-134.7 147.3 17.3 61.0 17.1 45 51 A Q E +a 8 0A 55 -2,-0.3 2,-0.3 -38,-0.2 -36,-0.2 -0.999 12.2 164.4-137.8 137.8 19.0 64.0 15.2 46 52 A S - 0 0 20 -38,-2.2 -34,-0.2 -2,-0.4 -2,-0.0 -0.982 36.5-153.6-148.6 148.4 17.5 67.2 13.8 47 53 A D S S+ 0 0 103 -2,-0.3 2,-0.6 -37,-0.1 -38,-0.1 0.434 79.1 94.3 -90.9 -2.0 18.7 70.7 12.6 48 54 A S > - 0 0 57 1,-0.1 4,-2.2 -39,-0.1 3,-0.3 -0.829 62.9-157.3 -99.1 117.2 15.2 72.0 13.6 49 55 A E H > S+ 0 0 79 -2,-0.6 4,-2.6 1,-0.2 5,-0.2 0.897 96.8 55.0 -54.6 -45.3 14.7 73.6 17.0 50 56 A A H > S+ 0 0 66 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.866 107.6 49.3 -59.3 -39.5 11.0 72.9 16.9 51 57 A Q H > S+ 0 0 73 -3,-0.3 4,-2.1 2,-0.2 -1,-0.2 0.925 110.4 49.7 -66.4 -43.4 11.6 69.2 16.2 52 58 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.921 109.0 53.6 -59.3 -44.7 14.1 69.0 19.1 53 59 A L H X S+ 0 0 33 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.899 107.2 51.4 -55.5 -42.9 11.5 70.7 21.4 54 60 A D H X S+ 0 0 72 -4,-1.8 4,-2.4 2,-0.2 -1,-0.2 0.920 109.3 49.4 -64.7 -43.1 8.8 68.1 20.4 55 61 A W H X S+ 0 0 44 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.896 112.1 48.1 -60.8 -39.5 11.2 65.2 21.3 56 62 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 -2,-0.2 0.941 109.1 54.1 -67.1 -41.2 12.0 66.8 24.6 57 63 A H H X S+ 0 0 76 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.922 108.5 50.0 -56.9 -43.5 8.2 67.3 25.2 58 64 A Q H X S+ 0 0 102 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.882 108.7 51.1 -64.3 -42.4 7.6 63.5 24.6 59 65 A A H X>S+ 0 0 2 -4,-1.7 5,-2.1 2,-0.2 4,-0.7 0.857 110.2 51.0 -62.9 -33.9 10.4 62.6 27.0 60 66 A A H ><5S+ 0 0 15 -4,-2.3 3,-0.9 2,-0.2 -2,-0.2 0.956 110.1 47.7 -66.6 -46.2 8.8 64.8 29.7 61 67 A D H 3<5S+ 0 0 138 -4,-2.6 -2,-0.2 1,-0.2 -1,-0.2 0.850 117.7 43.5 -65.7 -33.9 5.4 63.3 29.2 62 68 A A H 3<5S- 0 0 49 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.465 103.8-127.6 -86.9 -4.6 7.0 59.7 29.4 63 69 A A T <<5 + 0 0 53 -3,-0.9 -3,-0.2 -4,-0.7 -4,-0.1 0.879 57.3 152.1 54.3 44.2 9.3 60.5 32.4 64 70 A E < - 0 0 33 -5,-2.1 25,-0.3 -6,-0.1 -1,-0.2 -0.813 47.0-111.8-104.5 143.0 12.2 59.2 30.3 65 71 A P - 0 0 17 0, 0.0 -60,-2.2 0, 0.0 2,-0.4 -0.302 29.6-147.9 -70.0 157.6 15.8 60.4 30.8 66 72 A V E -bc 5 91A 0 24,-2.3 26,-2.6 -62,-0.2 2,-0.5 -0.996 16.5-162.6-132.9 131.0 17.6 62.4 28.0 67 73 A I E -bc 6 92A 0 -62,-3.0 -60,-2.9 -2,-0.4 2,-0.5 -0.975 29.9-168.9-104.7 119.5 21.2 62.6 26.9 68 74 A L E +bc 7 93A 1 24,-2.6 26,-2.0 -2,-0.5 2,-0.6 -0.946 29.0 176.1-125.8 120.7 21.3 65.9 24.8 69 75 A N E -b 8 0A 6 -62,-2.6 -60,-2.9 -2,-0.5 -57,-0.1 -0.915 14.3-178.1-113.9 95.5 23.9 67.2 22.6 70 76 A A > - 0 0 0 -2,-0.6 3,-1.5 1,-0.2 4,-0.1 0.419 17.5-153.3 -79.7 4.3 22.2 70.4 21.3 71 77 A G G > S- 0 0 17 1,-0.3 3,-2.0 -62,-0.3 4,-0.4 -0.271 71.3 -9.0 57.2-142.9 24.9 71.6 18.9 72 78 A G G > S+ 0 0 33 -62,-0.5 3,-1.2 1,-0.3 4,-0.3 0.758 128.6 69.8 -58.3 -25.4 24.9 75.3 18.4 73 79 A L G X> S+ 0 0 26 -3,-1.5 4,-2.4 1,-0.2 3,-0.8 0.717 80.5 78.7 -69.0 -15.7 21.5 75.7 20.2 74 80 A T G <4 S+ 0 0 0 -3,-2.0 36,-2.4 1,-0.2 37,-0.5 0.889 102.7 35.2 -49.2 -43.1 23.4 74.9 23.4 75 81 A H G <4 S+ 0 0 32 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.496 130.1 29.0 -91.4 -11.2 24.7 78.4 23.5 76 82 A T T <4 S+ 0 0 93 -3,-0.8 2,-0.8 -4,-0.3 -2,-0.2 0.656 88.6 91.6-129.7 -28.3 21.7 80.3 22.1 77 83 A S X + 0 0 4 -4,-2.4 4,-1.4 1,-0.2 -1,-0.1 -0.740 26.7 169.5 -97.9 107.2 18.2 78.6 22.8 78 84 A V H > S+ 0 0 69 -2,-0.8 4,-2.7 2,-0.2 5,-0.2 0.858 85.3 61.8 -68.4 -40.4 16.2 79.6 25.9 79 85 A A H > S+ 0 0 44 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.902 103.0 47.3 -55.3 -42.8 13.3 77.7 24.3 80 86 A L H > S+ 0 0 0 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.925 111.3 52.2 -67.4 -44.1 15.2 74.4 24.4 81 87 A R H X S+ 0 0 77 -4,-1.4 4,-1.9 1,-0.2 -2,-0.2 0.922 109.0 50.1 -49.1 -53.9 16.3 75.1 28.0 82 88 A D H X S+ 0 0 98 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.873 108.3 51.5 -59.8 -38.0 12.7 75.7 29.0 83 89 A A H >< S+ 0 0 6 -4,-2.0 3,-1.1 -5,-0.2 -1,-0.2 0.920 110.3 50.1 -62.6 -41.0 11.5 72.5 27.4 84 90 A C H >< S+ 0 0 4 -4,-2.1 3,-1.7 1,-0.2 -2,-0.2 0.789 96.8 70.1 -68.5 -28.7 14.3 70.5 29.3 85 91 A A H 3< S+ 0 0 65 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.731 91.7 59.9 -62.6 -21.6 13.1 72.2 32.6 86 92 A E T << S+ 0 0 122 -3,-1.1 -1,-0.3 -4,-0.5 -2,-0.2 0.601 80.1 110.1 -77.2 -16.8 9.9 70.1 32.4 87 93 A L < - 0 0 23 -3,-1.7 -27,-0.1 -4,-0.2 4,-0.1 -0.449 45.9-172.2 -65.8 136.9 11.9 66.8 32.5 88 94 A S + 0 0 97 -28,-0.2 -1,-0.2 -2,-0.2 3,-0.1 0.713 68.7 65.7 -96.7 -28.7 11.6 64.7 35.7 89 95 A A S S- 0 0 23 -25,-0.3 -25,-0.1 1,-0.2 -23,-0.1 -0.437 105.7 -65.0 -87.3 169.9 14.2 62.2 34.9 90 96 A P - 0 0 44 0, 0.0 -24,-2.3 0, 0.0 2,-0.5 -0.154 40.4-154.8 -61.3 146.1 17.9 63.0 34.5 91 97 A L E -c 66 0A 7 -26,-0.2 25,-2.7 23,-0.2 26,-1.1 -0.996 9.0-167.7-118.1 120.3 19.2 65.2 31.8 92 98 A I E -cd 67 117A 6 -26,-2.6 -24,-2.6 -2,-0.5 2,-0.5 -0.960 10.4-148.4-112.4 118.0 22.8 64.6 30.8 93 99 A E E -cd 68 118A 5 24,-2.6 26,-2.5 -2,-0.6 2,-0.4 -0.776 19.7-174.8 -83.3 129.6 24.4 67.3 28.6 94 100 A V E + d 0 119A 0 -26,-2.0 2,-0.4 -2,-0.5 26,-0.2 -0.970 13.2 178.5-127.0 136.6 27.1 65.9 26.2 95 101 A H E - d 0 120A 8 24,-2.2 26,-1.1 -2,-0.4 27,-0.6 -0.996 22.0-149.6-129.8 136.7 29.5 67.6 23.7 96 102 A I S S+ 0 0 37 -2,-0.4 27,-1.8 24,-0.2 2,-0.1 0.932 84.5 54.4 -65.0 -48.0 32.1 65.7 21.6 97 103 A S S S- 0 0 41 25,-0.1 2,-1.4 24,-0.1 24,-0.9 -0.447 99.3-103.3 -83.9 157.7 34.6 68.6 21.6 98 104 A N > - 0 0 75 23,-0.3 3,-2.1 22,-0.2 4,-0.1 -0.705 36.0-170.3 -82.5 93.8 35.9 70.4 24.7 99 105 A V G > S+ 0 0 10 -2,-1.4 3,-1.2 1,-0.3 -1,-0.2 0.744 79.5 66.0 -58.4 -24.5 33.8 73.5 24.4 100 106 A H G 3 S+ 0 0 100 1,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.533 98.7 51.5 -76.1 -5.0 35.8 75.1 27.1 101 107 A A G < S+ 0 0 69 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.2 0.304 105.1 66.5-106.7 8.2 38.9 75.2 25.0 102 108 A R S < S- 0 0 102 -3,-1.2 5,-0.1 1,-0.3 -3,-0.1 -0.071 99.4 -25.4-115.1-155.5 37.2 76.8 22.0 103 109 A E > - 0 0 85 1,-0.1 3,-1.8 3,-0.1 4,-0.5 -0.247 63.3-113.1 -56.3 148.7 35.7 80.3 21.2 104 110 A E G > S+ 0 0 117 1,-0.3 3,-1.9 2,-0.2 4,-0.1 0.863 114.0 61.2 -49.4 -41.9 34.4 82.2 24.2 105 111 A F G > S+ 0 0 117 1,-0.3 3,-0.8 2,-0.2 -1,-0.3 0.768 98.8 58.8 -61.8 -24.4 30.7 82.0 23.1 106 112 A R G < S+ 0 0 55 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.595 90.1 71.3 -81.6 -8.3 30.9 78.1 23.4 107 113 A R G < S+ 0 0 107 -3,-1.9 2,-0.5 -4,-0.5 -1,-0.2 0.367 87.4 75.4 -87.2 3.2 31.9 78.3 27.0 108 114 A H < - 0 0 109 -3,-0.8 2,-0.4 -4,-0.1 0, 0.0 -0.982 61.1-175.8-118.7 124.9 28.3 79.4 28.0 109 115 A S - 0 0 29 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.992 25.3-160.3-122.3 129.9 25.5 76.9 28.0 110 116 A Y S S+ 0 0 96 -36,-2.4 4,-0.2 -2,-0.4 -35,-0.1 0.716 97.9 52.1 -72.9 -18.4 21.8 77.5 28.7 111 117 A L S >> S+ 0 0 3 -37,-0.5 4,-1.4 1,-0.1 3,-1.4 0.795 87.8 76.7 -88.8 -32.1 21.4 73.8 29.5 112 118 A S T 34 S+ 0 0 46 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.869 90.7 55.8 -54.3 -40.0 24.2 73.2 32.1 113 119 A P T 34 S+ 0 0 91 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.761 115.7 36.9 -66.4 -22.3 22.3 74.8 35.0 114 120 A I T <4 S+ 0 0 57 -3,-1.4 -2,-0.2 -4,-0.2 -23,-0.2 0.515 98.7 96.9-104.1 -7.3 19.3 72.6 34.6 115 121 A A S < S- 0 0 16 -4,-1.4 -23,-0.2 -3,-0.4 3,-0.1 -0.430 73.4-133.5 -77.9 151.7 21.3 69.4 33.6 116 122 A T S S- 0 0 81 -25,-2.7 2,-0.3 1,-0.3 -24,-0.2 0.937 85.1 -22.9 -60.8 -51.3 22.1 66.7 36.2 117 123 A G E -d 92 0A 29 -26,-1.1 -24,-2.6 -3,-0.0 2,-0.4 -0.937 60.0-130.2-157.1 175.5 25.6 66.7 34.7 118 124 A V E -d 93 0A 64 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -1.000 8.7-168.6-139.4 131.5 27.8 67.5 31.7 119 125 A I E +d 94 0A 37 -26,-2.5 -24,-2.2 -2,-0.4 2,-0.3 -0.992 18.8 167.9-119.2 123.7 30.4 65.6 29.8 120 126 A V E +d 95 0A 31 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.986 52.5 18.7-132.6 152.6 32.6 67.4 27.2 121 127 A G S S+ 0 0 33 -26,-1.1 -23,-0.3 -24,-0.9 -25,-0.2 0.452 83.8 106.8 80.1 1.8 35.7 66.7 25.2 122 128 A L S > S- 0 0 100 -27,-0.6 3,-0.6 1,-0.3 4,-0.4 0.111 76.7-131.9 -97.4 20.6 35.7 62.9 25.5 123 129 A G T > - 0 0 25 -27,-1.8 3,-1.4 1,-0.2 -1,-0.3 -0.171 61.8 -29.6 64.4-160.0 34.6 62.3 21.9 124 130 A I T >> S+ 0 0 31 1,-0.2 3,-1.6 2,-0.2 4,-0.9 0.806 129.5 75.8 -63.5 -24.5 31.8 60.0 21.0 125 131 A Q H <> S+ 0 0 117 -3,-0.6 4,-2.3 1,-0.3 -1,-0.2 0.807 78.4 76.8 -57.5 -26.8 32.7 58.0 24.1 126 132 A G H <> S+ 0 0 0 -3,-1.4 4,-1.9 -4,-0.4 -1,-0.3 0.861 92.4 50.4 -47.3 -40.1 31.0 60.7 26.0 127 133 A Y H <> S+ 0 0 1 -3,-1.6 4,-2.2 -4,-0.3 -1,-0.2 0.884 109.6 49.5 -65.5 -44.3 27.6 59.4 25.0 128 134 A L H X S+ 0 0 27 -4,-0.9 4,-1.8 -3,-0.2 -2,-0.2 0.848 110.9 50.2 -63.1 -38.1 28.5 55.8 26.1 129 135 A L H X S+ 0 0 63 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.900 108.4 52.8 -68.3 -36.1 29.7 57.2 29.5 130 136 A A H X S+ 0 0 0 -4,-1.9 4,-2.2 -5,-0.2 -2,-0.2 0.930 108.2 51.5 -64.4 -42.7 26.4 59.1 29.9 131 137 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.907 107.6 51.8 -60.7 -39.7 24.6 55.8 29.2 132 138 A R H X S+ 0 0 101 -4,-1.8 4,-2.1 1,-0.2 -1,-0.2 0.872 107.0 53.7 -69.3 -34.9 26.6 54.0 31.9 133 139 A Y H X S+ 0 0 87 -4,-2.2 4,-1.0 1,-0.2 -1,-0.2 0.951 110.3 46.6 -56.3 -50.9 25.7 56.8 34.4 134 140 A L H < S+ 0 0 15 -4,-2.2 3,-0.3 1,-0.2 -2,-0.2 0.865 111.2 52.1 -65.4 -34.7 22.0 56.3 33.7 135 141 A A H >< S+ 0 0 22 -4,-2.1 3,-0.8 1,-0.2 -1,-0.2 0.887 111.4 45.5 -68.2 -39.8 22.3 52.5 34.0 136 142 A E H 3< S+ 0 0 144 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.559 115.3 48.9 -80.8 -8.1 24.1 52.6 37.3 137 143 A H T 3< 0 0 109 -4,-1.0 -1,-0.2 -3,-0.3 -2,-0.2 0.155 360.0 360.0-111.1 10.3 21.5 55.2 38.5 138 144 A V < 0 0 150 -3,-0.8 -3,-0.1 -4,-0.1 -136,-0.1 0.767 360.0 360.0 16.2 360.0 18.4 53.2 37.3