==== 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 2Y77 . 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 . 134 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6859.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 103 76.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.7 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 7.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 16.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 41 30.6 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 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 0 158 0, 0.0 37,-3.0 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -35.0 16.6 1.6 44.2 2 4 A I E +a 38 0A 63 35,-0.2 2,-0.4 37,-0.1 37,-0.2 -0.570 360.0 174.8 -89.5 129.5 17.1 4.0 41.2 3 5 A V E -a 39 0A 3 35,-2.6 37,-2.6 -2,-0.4 2,-0.6 -0.995 21.6-143.1-124.0 128.2 14.6 4.4 38.3 4 6 A N E -ab 40 64A 21 59,-2.3 61,-2.8 -2,-0.4 2,-0.6 -0.828 10.4-165.0 -91.2 120.5 15.1 7.0 35.6 5 7 A V E -ab 41 65A 0 35,-2.8 37,-2.7 -2,-0.6 2,-0.5 -0.947 11.3-170.7-106.6 116.3 12.0 8.7 34.4 6 8 A I E -ab 42 66A 3 59,-2.9 61,-2.6 -2,-0.6 2,-0.4 -0.947 6.0-167.7-117.6 120.2 12.8 10.5 31.1 7 9 A N E -ab 43 67A 0 35,-2.9 37,-2.1 -2,-0.5 61,-0.2 -0.914 10.0-157.5-109.8 132.5 10.3 12.9 29.5 8 10 A G > - 0 0 0 59,-3.2 3,-1.6 -2,-0.4 4,-0.3 0.076 44.3 -17.2 -94.2-156.9 10.8 14.2 26.0 9 11 A P T 3 S+ 0 0 18 0, 0.0 61,-0.4 0, 0.0 -1,-0.2 -0.074 123.4 6.2 -55.1 139.7 9.6 17.2 23.9 10 12 A N T > S+ 0 0 111 59,-0.1 3,-2.0 -3,-0.1 4,-0.1 0.156 92.5 109.5 77.6 -11.8 6.7 19.3 25.1 11 13 A L G X + 0 0 17 -3,-1.6 3,-1.5 1,-0.3 -1,-0.1 0.779 69.4 66.7 -67.4 -23.5 6.3 17.5 28.4 12 14 A G G 3 S+ 0 0 14 -4,-0.3 9,-0.4 1,-0.2 -1,-0.3 0.629 91.8 64.5 -66.3 -14.2 7.6 20.6 30.1 13 15 A R G X S+ 0 0 147 -3,-2.0 3,-1.7 7,-0.1 -1,-0.2 0.367 71.9 134.5 -90.2 1.1 4.4 22.3 29.0 14 16 A L T < S+ 0 0 37 -3,-1.5 7,-0.7 1,-0.2 8,-0.2 -0.237 76.2 8.2 -50.7 134.6 2.1 20.0 31.1 15 17 A G T 3 0 0 41 5,-0.2 -1,-0.2 1,-0.1 5,-0.2 0.244 360.0 360.0 79.2 -15.0 -0.5 22.0 33.0 16 18 A R < 0 0 203 -3,-1.7 -2,-0.2 3,-0.1 -1,-0.1 0.872 360.0 360.0 -89.7 360.0 0.2 25.3 31.2 17 ! 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 18 26 A G 0 0 103 0, 0.0 2,-0.4 0, 0.0 -4,-0.0 0.000 360.0 360.0 360.0 -38.8 -3.7 21.3 35.5 19 27 A T - 0 0 50 4,-0.1 -3,-0.1 3,-0.0 2,-0.1 -0.546 360.0-149.0 -70.1 121.5 -0.8 19.2 36.7 20 28 A T > - 0 0 56 -2,-0.4 4,-2.3 -5,-0.2 -5,-0.2 -0.359 27.9-104.6 -83.1 168.7 2.5 20.9 35.8 21 29 A H H > S+ 0 0 23 -7,-0.7 4,-2.4 -9,-0.4 5,-0.2 0.906 123.4 54.0 -62.0 -37.4 5.7 19.1 35.1 22 30 A D H > S+ 0 0 135 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.912 108.4 49.1 -61.6 -40.6 7.0 20.1 38.5 23 31 A E H > S+ 0 0 95 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.885 108.7 53.7 -66.7 -37.3 3.9 18.6 40.1 24 32 A L H X S+ 0 0 1 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.918 107.5 50.4 -60.0 -45.7 4.4 15.4 38.1 25 33 A V H X S+ 0 0 24 -4,-2.4 4,-2.9 1,-0.2 -2,-0.2 0.942 110.8 50.1 -56.4 -47.4 8.0 15.1 39.4 26 34 A A H X S+ 0 0 45 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.914 111.2 47.8 -57.6 -47.1 6.6 15.6 42.9 27 35 A L H X S+ 0 0 25 -4,-2.6 4,-2.4 2,-0.2 -1,-0.2 0.914 113.9 47.0 -61.7 -44.0 4.0 12.8 42.5 28 36 A I H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 -2,-0.2 0.930 111.7 50.2 -63.7 -45.3 6.5 10.4 41.0 29 37 A E H X S+ 0 0 98 -4,-2.9 4,-2.4 2,-0.2 -2,-0.2 0.911 111.4 48.8 -61.1 -44.5 9.1 11.1 43.7 30 38 A R H X S+ 0 0 152 -4,-2.3 4,-2.4 2,-0.2 -1,-0.2 0.933 113.3 46.4 -60.4 -49.7 6.5 10.5 46.5 31 39 A E H X S+ 0 0 28 -4,-2.4 4,-1.7 2,-0.2 -2,-0.2 0.918 110.7 52.6 -61.8 -43.2 5.3 7.3 44.9 32 40 A A H <>S+ 0 0 0 -4,-2.7 5,-3.1 2,-0.2 4,-0.4 0.942 108.9 50.9 -56.2 -46.3 8.9 6.0 44.4 33 41 A A H ><5S+ 0 0 69 -4,-2.4 3,-1.7 1,-0.2 -2,-0.2 0.929 108.1 51.8 -56.9 -48.0 9.6 6.7 48.1 34 42 A E H 3<5S+ 0 0 136 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.822 111.8 47.7 -59.1 -31.0 6.5 4.7 49.1 35 43 A L T 3<5S- 0 0 37 -4,-1.7 -1,-0.3 -3,-0.4 -2,-0.2 0.413 119.6-108.7 -90.2 -0.5 7.7 1.8 47.0 36 44 A G T < 5S+ 0 0 49 -3,-1.7 2,-0.2 -4,-0.4 -3,-0.2 0.732 82.0 117.0 77.7 23.5 11.3 2.0 48.4 37 45 A L < - 0 0 30 -5,-3.1 2,-0.5 -6,-0.2 -1,-0.3 -0.680 62.1-131.4-111.4 168.7 12.7 3.4 45.1 38 46 A K E -a 2 0A 133 -37,-3.0 -35,-2.6 -2,-0.2 2,-0.5 -0.993 21.5-155.5-119.4 119.9 14.5 6.6 44.2 39 47 A A E -a 3 0A 8 -2,-0.5 2,-0.6 -37,-0.2 -35,-0.2 -0.849 5.4-163.3 -94.7 131.0 13.0 8.2 41.0 40 48 A V E -a 4 0A 30 -37,-2.6 -35,-2.8 -2,-0.5 2,-0.5 -0.967 15.3-164.2-111.0 108.6 15.3 10.6 39.0 41 49 A V E +a 5 0A 12 -2,-0.6 2,-0.3 -37,-0.2 -35,-0.2 -0.865 12.9 171.4-105.8 127.2 13.0 12.6 36.8 42 50 A R E -a 6 0A 120 -37,-2.7 -35,-2.9 -2,-0.5 2,-0.4 -0.980 10.5-169.7-135.9 141.8 14.4 14.5 33.8 43 51 A Q E +a 7 0A 54 -2,-0.3 2,-0.3 -37,-0.2 -35,-0.2 -0.997 11.7 162.5-133.1 139.1 12.7 16.4 30.9 44 52 A S - 0 0 20 -37,-2.1 -33,-0.2 -2,-0.4 -2,-0.0 -0.979 37.1-151.5-151.7 147.8 14.2 17.9 27.7 45 53 A D S S+ 0 0 103 -2,-0.3 2,-0.6 -36,-0.1 -37,-0.1 0.423 79.7 93.9 -86.4 -4.2 13.0 19.1 24.3 46 54 A S > - 0 0 56 1,-0.2 4,-2.2 -38,-0.1 3,-0.3 -0.830 63.4-156.6 -98.2 116.4 16.5 18.1 23.0 47 55 A E H > S+ 0 0 80 -2,-0.6 4,-2.8 1,-0.2 5,-0.2 0.902 96.9 56.2 -53.3 -43.2 16.9 14.6 21.4 48 56 A A H > S+ 0 0 69 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.896 107.4 48.6 -59.2 -39.3 20.7 14.8 22.1 49 57 A Q H > S+ 0 0 70 -3,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.913 110.9 50.1 -67.4 -41.5 20.0 15.4 25.8 50 58 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.931 109.2 52.3 -62.1 -43.0 17.5 12.5 25.9 51 59 A L H X S+ 0 0 31 -4,-2.8 4,-2.8 1,-0.2 -2,-0.2 0.903 107.6 52.0 -59.0 -40.6 20.2 10.3 24.3 52 60 A D H X S+ 0 0 70 -4,-2.1 4,-2.4 1,-0.2 -1,-0.2 0.922 108.9 49.5 -65.6 -40.6 22.7 11.3 26.9 53 61 A W H X S+ 0 0 41 -4,-2.2 4,-1.9 2,-0.2 -1,-0.2 0.886 111.9 48.7 -65.2 -36.5 20.4 10.4 29.8 54 62 A I H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.930 109.4 52.4 -67.2 -41.5 19.7 7.0 28.1 55 63 A H H X S+ 0 0 77 -4,-2.8 4,-2.7 1,-0.2 -2,-0.2 0.910 108.8 51.0 -58.3 -43.4 23.4 6.4 27.7 56 64 A Q H X S+ 0 0 105 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.907 109.4 49.7 -61.9 -41.8 23.9 7.1 31.4 57 65 A A H X>S+ 0 0 1 -4,-1.9 5,-2.2 2,-0.2 4,-0.5 0.855 110.2 51.3 -66.1 -35.7 21.2 4.6 32.3 58 66 A A H ><5S+ 0 0 14 -4,-2.2 3,-1.0 2,-0.2 -2,-0.2 0.947 111.2 46.9 -63.0 -48.3 22.8 2.0 30.1 59 67 A D H 3<5S+ 0 0 137 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.847 117.2 43.8 -63.4 -34.5 26.2 2.6 31.7 60 68 A A H 3<5S- 0 0 52 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.450 104.7-128.0 -88.9 -2.0 24.6 2.4 35.2 61 69 A A T <<5 + 0 0 60 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.891 58.1 150.5 52.0 43.9 22.4 -0.7 34.4 62 70 A E < - 0 0 43 -5,-2.2 25,-0.3 -6,-0.1 -1,-0.2 -0.791 48.0-110.0-105.8 146.6 19.3 1.3 35.6 63 71 A P - 0 0 23 0, 0.0 -59,-2.3 0, 0.0 2,-0.4 -0.348 29.7-147.7 -70.5 158.9 15.7 0.9 34.4 64 72 A V E -bc 4 89A 0 24,-2.1 26,-2.6 -61,-0.2 2,-0.5 -0.991 15.3-162.4-132.6 131.5 14.0 3.7 32.4 65 73 A I E -bc 5 90A 0 -61,-2.8 -59,-2.9 -2,-0.4 2,-0.5 -0.990 29.7-168.2-106.6 118.2 10.4 4.9 32.2 66 74 A L E +bc 6 91A 1 24,-2.5 26,-2.3 -2,-0.5 2,-0.6 -0.949 29.8 176.3-122.3 121.9 10.3 6.9 29.0 67 75 A N E +b 7 0A 7 -61,-2.6 -59,-3.2 -2,-0.5 -56,-0.1 -0.918 13.0 179.8-114.0 97.4 7.7 9.2 27.6 68 76 A A > - 0 0 0 -2,-0.6 3,-1.5 1,-0.2 -61,-0.1 0.415 19.2-154.0 -83.0 2.2 9.5 10.4 24.5 69 77 A G G > S- 0 0 14 1,-0.3 3,-2.0 -61,-0.2 4,-0.3 -0.292 72.1 -8.2 56.9-139.6 6.6 12.7 23.3 70 78 A G G > S+ 0 0 35 -61,-0.4 3,-1.4 1,-0.3 4,-0.5 0.772 128.5 70.8 -61.2 -25.0 6.7 13.2 19.5 71 79 A L G X> S+ 0 0 29 -3,-1.5 4,-2.5 1,-0.3 3,-0.7 0.732 80.6 76.9 -65.7 -21.4 10.0 11.4 19.2 72 80 A T G <4 S+ 0 0 0 -3,-2.0 36,-2.6 1,-0.2 37,-0.6 0.866 103.1 36.7 -47.8 -40.8 8.2 8.2 20.1 73 81 A H G <4 S+ 0 0 29 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.545 129.3 28.6 -93.9 -10.5 6.9 8.1 16.5 74 82 A T T <4 S+ 0 0 95 -3,-0.7 2,-0.8 -4,-0.5 -2,-0.2 0.631 88.5 93.2-128.1 -25.2 9.9 9.5 14.7 75 83 A S X + 0 0 7 -4,-2.5 4,-1.6 1,-0.2 -1,-0.1 -0.725 25.2 167.8-100.0 106.7 13.3 8.8 16.3 76 84 A V H > S+ 0 0 66 -2,-0.8 4,-2.9 2,-0.2 5,-0.2 0.864 85.0 60.8 -71.1 -37.3 15.3 5.8 15.3 77 85 A A H > S+ 0 0 47 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.912 105.8 46.4 -55.6 -43.4 18.3 7.3 17.2 78 86 A L H > S+ 0 0 1 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.936 112.1 50.1 -67.7 -45.6 16.3 7.3 20.4 79 87 A R H X S+ 0 0 73 -4,-1.6 4,-1.5 1,-0.2 -2,-0.2 0.930 111.1 49.9 -52.4 -48.9 15.2 3.7 19.9 80 88 A D H < S+ 0 0 96 -4,-2.9 4,-0.5 1,-0.2 -2,-0.2 0.884 108.6 51.3 -65.2 -36.8 18.7 2.6 19.2 81 89 A A H >< S+ 0 0 7 -4,-2.2 3,-1.4 1,-0.2 4,-0.3 0.930 110.1 51.3 -60.6 -42.1 20.1 4.3 22.3 82 90 A C H >< S+ 0 0 4 -4,-2.3 3,-1.6 1,-0.3 -1,-0.2 0.775 95.1 69.9 -69.1 -26.9 17.4 2.5 24.3 83 91 A A T 3< S+ 0 0 66 -4,-1.5 -1,-0.3 1,-0.3 -2,-0.2 0.710 90.7 62.9 -65.5 -17.1 18.4 -0.9 22.8 84 92 A E T < S+ 0 0 116 -3,-1.4 -1,-0.3 -4,-0.5 2,-0.2 0.630 78.1 110.2 -77.6 -18.0 21.6 -0.6 24.9 85 93 A L < - 0 0 23 -3,-1.6 -27,-0.1 -4,-0.3 4,-0.1 -0.443 46.0-172.9 -64.3 129.0 19.6 -0.7 28.1 86 94 A S + 0 0 97 -2,-0.2 -1,-0.2 -28,-0.2 3,-0.1 0.752 69.6 66.1 -90.0 -30.1 20.1 -4.0 30.1 87 95 A A S S- 0 0 20 -25,-0.3 -25,-0.1 -30,-0.2 -23,-0.1 -0.403 105.5 -67.1 -84.5 168.4 17.4 -3.1 32.7 88 96 A P - 0 0 44 0, 0.0 -24,-2.1 0, 0.0 2,-0.5 -0.156 40.0-154.4 -61.3 150.2 13.7 -2.8 31.9 89 97 A L E -c 64 0A 7 -26,-0.2 25,-2.5 23,-0.1 26,-1.2 -0.994 7.7-168.2-123.1 118.2 12.3 -0.0 29.7 90 98 A I E -cd 65 115A 8 -26,-2.6 -24,-2.5 -2,-0.5 2,-0.5 -0.958 11.3-148.4-111.0 121.8 8.7 1.0 30.2 91 99 A E E -cd 66 116A 5 24,-2.5 26,-2.5 -2,-0.6 2,-0.4 -0.763 19.7-171.7 -85.4 129.0 7.2 3.2 27.5 92 100 A V E - d 0 117A 0 -26,-2.3 2,-0.4 -2,-0.5 26,-0.2 -0.977 14.2-179.1-125.4 137.3 4.5 5.6 28.9 93 101 A H E - d 0 118A 9 24,-2.2 26,-0.9 -2,-0.4 27,-0.6 -0.998 19.8-152.1-128.3 135.6 2.1 7.9 27.2 94 102 A I S S+ 0 0 43 -2,-0.4 27,-1.9 24,-0.2 -1,-0.1 0.919 83.8 52.4 -68.5 -45.9 -0.3 10.1 29.2 95 103 A S S S- 0 0 44 25,-0.1 2,-1.3 24,-0.1 24,-1.2 -0.412 100.1-100.6 -86.7 161.9 -2.8 10.1 26.3 96 104 A N > - 0 0 75 23,-0.3 3,-2.1 22,-0.2 4,-0.1 -0.737 35.5-168.2 -81.7 97.0 -4.3 7.2 24.5 97 105 A V T 3 S+ 0 0 10 -2,-1.3 3,-0.4 1,-0.3 -1,-0.2 0.586 81.7 62.9 -65.8 -11.0 -2.1 7.4 21.4 98 106 A H T 3 S+ 0 0 97 1,-0.2 -1,-0.3 7,-0.1 7,-0.1 0.482 91.8 66.6 -88.8 -2.9 -4.4 4.8 19.7 99 107 A A S < S+ 0 0 72 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.1 0.271 104.0 28.8-105.1 9.8 -7.4 7.1 19.8 100 108 A R S S+ 0 0 101 -3,-0.4 5,-0.1 1,-0.4 -3,-0.1 -0.119 105.4 13.3-135.8-122.7 -6.3 10.0 17.5 101 109 A E > - 0 0 76 1,-0.1 3,-1.5 -2,-0.1 4,-0.4 -0.292 63.1-127.5 -66.0 143.5 -4.1 10.4 14.4 102 110 A E G > S+ 0 0 114 1,-0.3 3,-1.9 2,-0.2 4,-0.2 0.850 106.4 64.0 -52.5 -40.0 -2.9 7.2 12.7 103 111 A F G > S+ 0 0 115 1,-0.3 3,-1.0 2,-0.2 -1,-0.3 0.774 95.6 59.9 -61.9 -24.1 0.8 8.3 12.9 104 112 A R G < S+ 0 0 59 -3,-1.5 -1,-0.3 1,-0.2 -2,-0.2 0.603 89.7 71.4 -76.8 -11.2 0.6 8.2 16.7 105 113 A R G < S+ 0 0 102 -3,-1.9 2,-0.5 -4,-0.4 -1,-0.2 0.439 87.0 75.6 -86.6 -0.0 -0.3 4.5 16.6 106 114 A H < - 0 0 108 -3,-1.0 2,-0.4 -4,-0.2 3,-0.0 -0.964 60.7-178.1-115.7 126.7 3.2 3.6 15.6 107 115 A S - 0 0 26 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.993 25.6-158.0-123.9 129.2 6.1 3.7 18.1 108 116 A Y S S+ 0 0 97 -36,-2.6 4,-0.2 -2,-0.4 -35,-0.1 0.692 97.7 53.5 -70.5 -19.3 9.7 3.0 17.4 109 117 A L S >> S+ 0 0 3 -37,-0.6 3,-1.5 1,-0.1 4,-1.1 0.832 89.1 72.2 -86.0 -34.8 10.0 2.3 21.1 110 118 A S G >4 S+ 0 0 45 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.850 91.4 56.8 -57.7 -39.5 7.3 -0.3 21.7 111 119 A P G 34 S+ 0 0 93 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.752 116.4 36.3 -64.8 -22.3 9.0 -3.2 20.0 112 120 A I G <4 S+ 0 0 55 -3,-1.5 -2,-0.2 -4,-0.2 2,-0.1 0.427 99.0 98.6-107.6 -2.5 12.1 -2.9 22.2 113 121 A A S << S- 0 0 18 -4,-1.1 -23,-0.2 -3,-0.6 3,-0.1 -0.469 74.8-130.9 -79.4 153.0 10.4 -1.9 25.4 114 122 A T S S- 0 0 76 -25,-2.5 2,-0.3 1,-0.3 -24,-0.2 0.930 86.6 -26.0 -60.7 -50.5 9.6 -4.4 28.2 115 123 A G E -d 90 0A 28 -26,-1.2 -24,-2.5 -3,-0.0 2,-0.4 -0.954 59.1-130.3-157.5 178.6 6.1 -3.0 28.2 116 124 A V E -d 91 0A 62 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.995 9.0-168.2-141.6 134.0 3.9 0.0 27.4 117 125 A I E +d 92 0A 37 -26,-2.5 -24,-2.2 -2,-0.4 2,-0.3 -0.998 18.9 170.0-124.1 125.7 1.2 1.9 29.3 118 126 A V E +d 93 0A 36 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.978 52.6 17.7-134.6 149.2 -0.9 4.5 27.5 119 127 A G S S+ 0 0 33 -24,-1.2 -23,-0.3 -26,-0.9 -25,-0.2 0.453 84.2 106.4 80.0 4.4 -4.0 6.5 28.2 120 128 A L S > S- 0 0 100 -27,-0.6 3,-0.7 1,-0.3 4,-0.3 0.151 76.6-133.9-100.2 18.4 -4.0 6.2 32.0 121 129 A G T > - 0 0 24 -27,-1.9 3,-1.9 1,-0.2 -1,-0.3 -0.157 61.3 -27.3 64.9-158.0 -2.8 9.8 32.5 122 130 A I T >> S+ 0 0 44 1,-0.3 3,-1.5 2,-0.2 4,-0.9 0.797 129.2 74.9 -63.8 -24.1 -0.1 10.7 34.9 123 131 A Q H <> S+ 0 0 114 -3,-0.7 4,-2.6 1,-0.3 -1,-0.3 0.812 79.2 75.8 -60.0 -23.2 -0.9 7.6 36.9 124 132 A G H <> S+ 0 0 1 -3,-1.9 4,-2.0 -4,-0.3 -1,-0.3 0.872 92.7 50.9 -52.7 -39.5 0.8 5.6 34.1 125 133 A Y H <> S+ 0 0 0 -3,-1.5 4,-2.1 -4,-0.3 -1,-0.2 0.896 110.3 49.2 -63.5 -40.8 4.1 6.7 35.5 126 134 A L H X S+ 0 0 29 -4,-0.9 4,-1.9 2,-0.2 -2,-0.2 0.873 110.3 50.0 -69.9 -36.5 3.2 5.5 39.0 127 135 A L H X S+ 0 0 61 -4,-2.6 4,-2.0 2,-0.2 -1,-0.2 0.880 108.5 53.2 -69.4 -35.6 2.0 2.2 37.7 128 136 A A H X S+ 0 0 0 -4,-2.0 4,-2.1 -5,-0.2 -2,-0.2 0.920 107.5 51.7 -63.0 -42.2 5.3 1.8 35.8 129 137 A L H X S+ 0 0 0 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.907 108.3 51.6 -57.8 -42.3 7.1 2.5 39.0 130 138 A R H X S+ 0 0 106 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.855 106.6 53.7 -68.0 -36.6 5.1 -0.2 40.8 131 139 A Y H X S+ 0 0 87 -4,-2.0 4,-0.9 2,-0.2 -1,-0.2 0.955 111.1 45.9 -56.0 -50.9 5.9 -2.7 38.1 132 140 A L H >< S+ 0 0 19 -4,-2.1 3,-0.5 1,-0.2 -2,-0.2 0.891 110.7 53.8 -64.1 -37.5 9.6 -2.1 38.6 133 141 A A H 3< S+ 0 0 37 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.878 110.3 46.0 -63.2 -40.0 9.3 -2.3 42.4 134 142 A E H 3< 0 0 150 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.594 360.0 360.0 -83.1 -10.0 7.6 -5.7 42.2 135 143 A H << 0 0 155 -4,-0.9 -1,-0.2 -3,-0.5 -2,-0.2 0.146 360.0 360.0-106.2 360.0 10.2 -7.1 39.7