==== 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 DEHYDRATASE 27-JUN-02 1H0R . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.W.ROSZAK,D.A.ROBINSON,M.FREDERICKSON,C.ABELL,J.R.COGGINS, . 139 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7100.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 102 73.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.1 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 . 1 0.7 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 . 8 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 21 15.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 30.2 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 0 0 0 1 0 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 0 110 0, 0.0 65,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-173.3 13.6 51.8 33.5 2 3 A L + 0 0 112 39,-0.1 40,-2.6 1,-0.0 2,-0.3 0.850 360.0 89.9 -83.4 -30.8 15.0 50.7 30.1 3 4 A I E +a 42 0A 58 38,-0.2 2,-0.4 40,-0.1 40,-0.2 -0.555 42.0 173.7 -94.1 135.4 14.6 53.6 27.8 4 5 A V E -a 43 0A 2 38,-2.9 40,-2.5 -2,-0.3 2,-0.5 -0.991 20.5-143.7-131.0 130.5 17.0 56.4 27.2 5 6 A N E -ab 44 68A 2 62,-2.3 64,-2.6 -2,-0.4 2,-0.5 -0.830 8.7-165.8 -96.1 129.4 16.6 59.2 24.6 6 7 A V E -ab 45 69A 0 38,-2.8 40,-3.2 -2,-0.5 2,-0.5 -0.971 12.5-173.1-115.2 114.2 19.7 60.4 22.8 7 8 A I E -ab 46 70A 0 62,-2.5 64,-2.4 -2,-0.5 2,-0.4 -0.939 6.4-169.5-117.5 118.6 18.9 63.7 21.1 8 9 A N E -ab 47 71A 0 38,-2.7 40,-2.2 -2,-0.5 64,-0.2 -0.902 11.5-152.4-108.1 134.8 21.4 65.4 18.7 9 10 A G > - 0 0 0 62,-2.8 3,-1.6 -2,-0.4 4,-0.3 0.016 44.9 -20.4 -94.1-163.0 20.8 69.0 17.4 10 11 A P T 3 S+ 0 0 24 0, 0.0 64,-0.4 0, 0.0 -1,-0.2 -0.052 122.6 7.0 -56.2 141.1 21.8 71.0 14.4 11 12 A N T > S+ 0 0 119 -3,-0.1 3,-1.3 62,-0.1 38,-0.1 0.220 93.5 106.9 79.1 -11.8 24.8 69.9 12.2 12 13 A L G X + 0 0 13 -3,-1.6 3,-1.4 1,-0.2 13,-0.1 0.730 66.1 71.9 -74.9 -16.7 25.3 66.6 14.0 13 14 A G G 3 S+ 0 0 28 -4,-0.3 12,-0.4 1,-0.2 -1,-0.2 0.778 93.0 58.2 -61.6 -21.9 23.9 64.8 11.1 14 15 A R G X S+ 0 0 139 -3,-1.3 3,-2.1 10,-0.1 -1,-0.2 0.298 74.2 142.6 -91.2 6.6 27.2 65.7 9.3 15 16 A L T < + 0 0 9 -3,-1.4 10,-0.6 1,-0.2 7,-0.1 -0.186 66.1 26.6 -50.1 141.0 29.5 64.0 11.8 16 17 A G T 3 0 0 34 5,-0.9 -1,-0.2 8,-0.2 8,-0.1 0.020 360.0 360.0 91.9 -26.8 32.5 62.4 10.0 17 18 A R < 0 0 211 -3,-2.1 -1,-0.2 6,-0.1 -2,-0.2 0.676 360.0 360.0-117.1 360.0 32.5 64.7 7.0 18 ! 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 19 23 A V 0 0 127 0, 0.0 81,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -51.1 37.0 69.0 15.8 20 24 A Y - 0 0 97 1,-0.2 3,-0.2 79,-0.1 106,-0.1 0.412 360.0-129.2-101.1 -2.6 34.2 66.3 16.0 21 25 A G - 0 0 57 1,-0.1 -5,-0.9 -6,-0.1 -1,-0.2 -0.155 27.7 -64.5 84.5-175.0 36.2 63.3 14.5 22 26 A G S S+ 0 0 65 -7,-0.1 2,-0.2 2,-0.1 -1,-0.1 0.442 88.7 105.9 -98.7 -7.1 35.8 60.7 11.7 23 27 A T - 0 0 40 -3,-0.2 2,-0.1 1,-0.1 -6,-0.1 -0.510 64.5-131.6 -70.7 140.4 32.8 58.6 13.0 24 28 A T > - 0 0 52 -2,-0.2 4,-2.8 -8,-0.1 -8,-0.2 -0.493 22.3-107.6 -92.5 166.8 29.4 59.2 11.1 25 29 A H H > S+ 0 0 23 -10,-0.6 4,-2.6 -12,-0.4 5,-0.1 0.910 121.8 50.6 -60.7 -39.5 26.1 59.8 12.7 26 30 A D H > S+ 0 0 134 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.901 110.2 49.9 -63.2 -42.4 24.9 56.2 11.7 27 31 A E H > S+ 0 0 107 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.914 109.8 52.6 -57.2 -43.3 28.1 54.7 13.2 28 32 A L H X S+ 0 0 0 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.936 108.6 48.7 -60.5 -50.6 27.3 56.8 16.4 29 33 A V H X S+ 0 0 27 -4,-2.6 4,-2.5 2,-0.2 5,-0.2 0.941 111.9 49.1 -50.5 -50.0 23.8 55.3 16.5 30 34 A A H X S+ 0 0 57 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.911 111.5 49.6 -64.3 -38.6 25.1 51.8 16.1 31 35 A L H X S+ 0 0 49 -4,-2.6 4,-2.1 2,-0.2 -1,-0.2 0.907 113.4 46.7 -61.3 -43.9 27.8 52.3 18.9 32 36 A I H X S+ 0 0 0 -4,-2.4 4,-2.5 2,-0.2 -2,-0.2 0.907 112.1 48.1 -65.0 -53.0 25.1 53.7 21.3 33 37 A E H X S+ 0 0 102 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.928 112.3 50.6 -56.9 -47.2 22.6 51.0 20.6 34 38 A R H X S+ 0 0 183 -4,-2.2 4,-1.7 -5,-0.2 -2,-0.2 0.893 113.7 44.2 -53.6 -43.4 25.3 48.3 21.1 35 39 A E H X S+ 0 0 41 -4,-2.1 4,-1.7 2,-0.2 -2,-0.2 0.866 111.4 54.8 -73.1 -36.7 26.5 49.8 24.4 36 40 A A H X>S+ 0 0 0 -4,-2.5 5,-2.2 1,-0.2 4,-0.7 0.948 106.9 49.2 -66.6 -38.4 22.9 50.3 25.6 37 41 A A H ><5S+ 0 0 71 -4,-2.4 3,-1.0 1,-0.2 -1,-0.2 0.911 108.2 54.3 -64.5 -44.4 22.1 46.6 25.1 38 42 A E H 3<5S+ 0 0 102 -4,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.868 111.5 47.3 -49.5 -40.1 25.2 45.6 27.0 39 43 A L H 3<5S- 0 0 40 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.510 118.2-109.8 -86.0 -6.6 23.9 47.8 29.8 40 44 A G T <<5S+ 0 0 52 -3,-1.0 -3,-0.2 -4,-0.7 2,-0.2 0.580 81.3 112.5 86.0 12.0 20.4 46.5 29.8 41 45 A L < - 0 0 17 -5,-2.2 2,-0.5 -6,-0.2 -1,-0.3 -0.616 63.5-126.4-105.5 169.6 18.8 49.7 28.4 42 46 A K E -a 3 0A 132 -40,-2.6 -38,-2.9 -2,-0.2 2,-0.4 -0.981 22.5-153.6-116.9 122.3 17.1 50.7 25.2 43 47 A A E -a 4 0A 9 -2,-0.5 2,-0.5 -40,-0.2 -38,-0.2 -0.766 8.8-167.6 -99.2 127.3 18.5 53.7 23.4 44 48 A V E -a 5 0A 41 -40,-2.5 -38,-2.8 -2,-0.4 2,-0.5 -0.965 14.5-167.1-110.9 109.5 16.4 55.8 21.1 45 49 A V E +a 6 0A 25 -2,-0.5 2,-0.3 -40,-0.2 -38,-0.2 -0.871 11.3 171.0-107.8 127.0 18.7 58.0 19.1 46 50 A R E -a 7 0A 56 -40,-3.2 -38,-2.7 -2,-0.5 2,-0.3 -0.948 11.5-168.0-134.6 148.8 17.3 61.0 17.1 47 51 A Q E +a 8 0A 52 -2,-0.3 2,-0.3 -40,-0.2 -38,-0.2 -0.996 11.2 167.3-138.2 138.8 19.0 64.0 15.3 48 52 A S - 0 0 20 -40,-2.2 -36,-0.2 -2,-0.3 -2,-0.0 -0.984 35.3-155.2-150.0 142.7 17.4 67.2 13.8 49 53 A D S S+ 0 0 101 -2,-0.3 2,-0.6 -39,-0.2 -40,-0.1 0.423 80.1 91.9 -85.2 -5.2 18.5 70.6 12.5 50 54 A S > - 0 0 55 1,-0.1 4,-2.3 -41,-0.1 3,-0.5 -0.855 64.5-156.7 -97.0 114.6 15.0 71.9 13.5 51 55 A E H > S+ 0 0 71 -2,-0.6 4,-2.5 1,-0.2 5,-0.2 0.892 96.2 55.1 -53.9 -41.4 14.6 73.5 16.9 52 56 A A H > S+ 0 0 70 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.857 107.8 50.8 -61.8 -35.4 10.8 72.8 16.9 53 57 A Q H > S+ 0 0 69 -3,-0.5 4,-2.0 2,-0.2 -2,-0.2 0.929 109.8 49.5 -70.3 -42.1 11.6 69.1 16.2 54 58 A L H X S+ 0 0 1 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.896 109.3 51.6 -59.7 -43.6 14.0 69.0 19.1 55 59 A L H X S+ 0 0 31 -4,-2.5 4,-2.6 1,-0.2 -1,-0.2 0.880 107.7 53.4 -60.0 -37.9 11.4 70.6 21.4 56 60 A D H X S+ 0 0 74 -4,-1.7 4,-2.3 2,-0.2 -1,-0.2 0.919 109.0 47.7 -66.2 -44.3 8.9 68.0 20.4 57 61 A W H X S+ 0 0 34 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.922 113.5 47.8 -63.5 -44.6 11.2 65.2 21.3 58 62 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.919 109.4 54.4 -60.2 -39.7 12.1 66.8 24.7 59 63 A H H X S+ 0 0 74 -4,-2.6 4,-2.8 1,-0.2 -1,-0.2 0.909 107.1 50.4 -58.6 -48.5 8.4 67.3 25.3 60 64 A Q H X S+ 0 0 83 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.889 108.7 50.9 -62.0 -40.4 7.7 63.6 24.8 61 65 A A H X>S+ 0 0 2 -4,-2.1 5,-1.8 2,-0.2 4,-1.0 0.869 109.3 53.1 -62.3 -35.3 10.5 62.6 27.2 62 66 A A H ><5S+ 0 0 16 -4,-2.3 3,-0.8 2,-0.2 -2,-0.2 0.965 111.5 44.5 -61.3 -49.6 9.0 65.0 29.8 63 67 A D H 3<5S+ 0 0 141 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.872 118.6 42.5 -68.1 -35.7 5.6 63.4 29.5 64 68 A A H 3<5S- 0 0 54 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.571 104.4-128.1 -84.0 -7.5 7.0 59.8 29.6 65 69 A A T <<5 + 0 0 56 -4,-1.0 -3,-0.2 -3,-0.8 -4,-0.1 0.873 55.9 151.6 57.8 42.5 9.5 60.6 32.4 66 70 A E < - 0 0 49 -5,-1.8 25,-0.3 -6,-0.1 -1,-0.2 -0.767 47.7-109.7-101.9 142.1 12.4 59.2 30.4 67 71 A P - 0 0 24 0, 0.0 -62,-2.3 0, 0.0 2,-0.4 -0.357 29.9-148.3 -66.5 155.9 16.0 60.4 30.7 68 72 A V E -bc 5 93A 0 24,-2.0 26,-2.3 -64,-0.2 2,-0.5 -0.990 14.6-162.3-129.7 133.2 17.7 62.4 28.0 69 73 A I E -bc 6 94A 0 -64,-2.6 -62,-2.5 -2,-0.4 2,-0.5 -0.995 30.6-168.1-110.1 118.3 21.4 62.6 26.8 70 74 A L E +bc 7 95A 2 24,-2.7 26,-2.7 -2,-0.5 2,-0.6 -0.955 30.6 178.1-125.3 122.1 21.4 65.8 24.8 71 75 A N E +b 8 0A 7 -64,-2.4 -62,-2.8 -2,-0.5 -59,-0.1 -0.931 12.6 178.8-114.6 95.5 24.0 67.3 22.4 72 76 A A > - 0 0 1 -2,-0.6 3,-1.5 1,-0.3 4,-0.1 0.408 19.3-155.3 -80.3 -1.7 22.3 70.5 21.3 73 77 A G G > S- 0 0 18 1,-0.3 3,-1.6 -64,-0.2 4,-0.3 -0.290 70.7 -8.1 61.7-134.2 25.1 71.7 19.1 74 78 A G G > S+ 0 0 37 -64,-0.4 3,-1.4 1,-0.3 4,-0.4 0.763 126.0 72.6 -63.8 -29.1 25.1 75.5 18.6 75 79 A L G X> S+ 0 0 29 -3,-1.5 4,-2.4 1,-0.3 3,-0.7 0.657 79.5 79.6 -58.5 -23.9 21.7 75.8 20.3 76 80 A T G <4 S+ 0 0 0 -3,-1.6 36,-2.8 1,-0.2 37,-0.6 0.869 101.9 34.6 -43.7 -43.8 23.6 75.1 23.6 77 81 A H G <4 S+ 0 0 28 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.2 0.479 129.4 31.1 -97.5 -11.3 24.8 78.7 23.6 78 82 A T T <4 S+ 0 0 93 -3,-0.7 2,-0.8 -4,-0.4 -2,-0.2 0.623 88.6 90.8-123.7 -30.7 21.7 80.5 22.1 79 83 A S X + 0 0 7 -4,-2.4 4,-1.4 1,-0.2 -1,-0.1 -0.737 26.9 167.9 -89.2 111.2 18.3 78.8 22.9 80 84 A V H > S+ 0 0 68 -2,-0.8 4,-2.7 2,-0.2 5,-0.2 0.861 85.4 61.1 -78.7 -32.9 16.3 79.8 25.9 81 85 A A H > S+ 0 0 48 1,-0.2 4,-1.8 2,-0.2 5,-0.2 0.920 104.2 47.5 -56.6 -39.6 13.4 77.9 24.4 82 86 A L H > S+ 0 0 1 1,-0.2 4,-2.1 2,-0.2 5,-0.2 0.927 111.0 52.5 -68.8 -46.2 15.4 74.6 24.5 83 87 A R H X S+ 0 0 70 -4,-1.4 4,-2.3 1,-0.2 -1,-0.2 0.930 107.2 51.0 -52.8 -47.0 16.4 75.3 28.0 84 88 A D H < S+ 0 0 96 -4,-2.7 4,-0.5 1,-0.2 -1,-0.2 0.914 110.8 48.0 -66.0 -34.9 12.8 75.8 29.2 85 89 A A H >< S+ 0 0 7 -4,-1.8 3,-0.9 -5,-0.2 4,-0.3 0.897 111.4 50.1 -71.2 -37.7 11.6 72.6 27.7 86 90 A C H >< S+ 0 0 4 -4,-2.1 3,-1.6 1,-0.2 -2,-0.2 0.858 99.5 67.4 -68.2 -32.7 14.6 70.6 29.2 87 91 A A T 3< S+ 0 0 59 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.708 93.5 59.8 -60.8 -18.4 13.7 72.2 32.6 88 92 A E T < S+ 0 0 118 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.663 77.1 110.9 -82.5 -19.5 10.4 70.2 32.6 89 93 A L < - 0 0 23 -3,-1.6 -27,-0.1 -4,-0.3 4,-0.1 -0.366 47.1-170.4 -59.6 132.5 12.2 66.8 32.5 90 94 A S + 0 0 102 -29,-0.2 -1,-0.2 -28,-0.2 3,-0.1 0.726 69.7 67.0 -95.4 -29.5 11.8 65.0 35.8 91 95 A A S S- 0 0 20 -25,-0.3 -25,-0.1 -30,-0.2 -23,-0.1 -0.421 106.1 -67.1 -80.4 166.0 14.3 62.2 34.9 92 96 A P - 0 0 39 0, 0.0 -24,-2.0 0, 0.0 2,-0.4 -0.154 41.0-156.5 -62.4 148.8 18.1 63.0 34.5 93 97 A L E -c 68 0A 7 -26,-0.2 25,-2.3 23,-0.1 26,-1.2 -0.994 5.2-166.9-122.2 123.1 19.4 65.1 31.7 94 98 A I E -cd 69 119A 8 -26,-2.3 -24,-2.7 -2,-0.4 2,-0.5 -0.946 11.8-147.0-115.3 118.3 23.0 64.7 30.7 95 99 A E E -cd 70 120A 3 24,-2.4 26,-2.6 -2,-0.6 2,-0.4 -0.727 19.9-166.9 -82.1 121.1 24.5 67.5 28.4 96 100 A V E + d 0 121A 0 -26,-2.7 2,-0.4 -2,-0.5 26,-0.2 -0.970 15.7 179.2-114.3 137.5 27.1 66.1 26.1 97 101 A H E - d 0 122A 13 24,-2.7 26,-1.1 -2,-0.4 27,-0.6 -0.995 17.4-156.0-129.6 131.5 29.6 67.8 23.9 98 102 A I S S+ 0 0 10 -2,-0.4 27,-1.8 24,-0.2 2,-0.1 0.932 80.8 50.2 -71.3 -47.3 32.1 65.9 21.6 99 103 A S S S- 0 0 12 25,-0.1 2,-1.3 24,-0.1 24,-1.2 -0.447 100.0 -99.1 -84.6 162.8 34.7 68.7 21.5 100 104 A N > - 0 0 75 23,-0.3 3,-2.1 22,-0.2 -2,-0.1 -0.702 34.5-166.9 -79.6 97.3 36.2 70.6 24.4 101 105 A V T 3 S+ 0 0 11 -2,-1.3 3,-0.5 1,-0.3 -1,-0.2 0.565 83.3 62.2 -61.7 -13.7 34.0 73.8 24.3 102 106 A H T 3 S+ 0 0 90 1,-0.2 -1,-0.3 7,-0.1 7,-0.1 0.491 95.6 57.6 -90.0 -6.4 36.4 75.4 26.7 103 107 A A S < S+ 0 0 80 -3,-2.1 -1,-0.2 5,-0.1 -2,-0.1 0.052 106.6 56.1-103.7 22.3 39.4 75.2 24.3 104 108 A R S S- 0 0 75 -3,-0.5 2,-0.1 1,-0.4 -3,-0.1 -0.160 104.5 -17.5-126.6-142.0 37.7 77.1 21.6 105 109 A E > - 0 0 80 1,-0.1 3,-1.6 -2,-0.1 -1,-0.4 -0.384 59.9-119.4 -71.1 149.3 36.0 80.5 21.3 106 110 A E G > S+ 0 0 142 1,-0.2 3,-1.9 2,-0.2 -1,-0.1 0.837 110.5 64.4 -50.9 -41.5 35.0 82.3 24.4 107 111 A F G > S+ 0 0 123 1,-0.3 3,-0.9 2,-0.2 -1,-0.2 0.726 94.9 61.1 -65.6 -15.0 31.3 82.3 23.4 108 112 A R G < S+ 0 0 50 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.562 85.4 76.7 -86.4 -5.6 31.3 78.4 23.6 109 113 A R G < S+ 0 0 128 -3,-1.9 2,-0.4 -4,-0.3 -1,-0.2 0.440 84.4 74.2 -90.4 4.8 32.2 78.5 27.3 110 114 A H < - 0 0 99 -3,-0.9 2,-0.4 -4,-0.1 -1,-0.0 -0.968 60.7-173.9-116.7 131.8 28.5 79.5 28.3 111 115 A S - 0 0 14 -2,-0.4 -34,-0.2 1,-0.1 -35,-0.1 -0.968 22.9-159.5-120.3 131.0 25.7 77.0 28.1 112 116 A Y S S+ 0 0 76 -36,-2.8 4,-0.3 -2,-0.4 -35,-0.1 0.685 97.6 53.4 -72.2 -16.3 22.0 77.7 28.7 113 117 A L S >> S+ 0 0 3 -37,-0.6 3,-1.4 1,-0.2 4,-1.2 0.839 86.3 73.1 -93.9 -40.0 21.7 74.1 29.4 114 118 A S T 34 S+ 0 0 46 1,-0.2 3,-0.4 2,-0.2 -1,-0.2 0.817 90.3 60.0 -52.5 -39.1 24.2 73.3 32.1 115 119 A P T 34 S+ 0 0 89 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.801 114.6 36.1 -64.4 -22.5 22.4 75.0 35.0 116 120 A I T <4 S+ 0 0 52 -3,-1.4 -2,-0.2 -4,-0.3 2,-0.1 0.487 99.6 94.4-106.7 -4.1 19.4 72.7 34.6 117 121 A A S < S- 0 0 17 -4,-1.2 -23,-0.2 -3,-0.4 3,-0.1 -0.459 75.0-130.4 -73.0 161.2 21.2 69.5 33.6 118 122 A T S S- 0 0 79 -25,-2.3 2,-0.3 1,-0.3 -24,-0.2 0.953 85.1 -20.7 -68.5 -47.8 22.1 66.8 36.0 119 123 A G E -d 94 0A 28 -26,-1.2 -24,-2.4 -3,-0.0 2,-0.4 -0.916 59.1-131.5-158.2 171.9 25.6 66.8 34.7 120 124 A V E -d 95 0A 65 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.997 8.1-167.6-138.4 135.0 27.8 67.6 31.7 121 125 A I E +d 96 0A 37 -26,-2.6 -24,-2.7 -2,-0.4 2,-0.3 -0.993 18.3 172.2-126.8 124.1 30.5 65.7 29.7 122 126 A V E +d 97 0A 37 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.977 54.0 11.7-132.8 146.3 32.8 67.6 27.3 123 127 A G S S+ 0 0 32 -24,-1.2 -23,-0.3 -26,-1.1 -25,-0.2 0.485 83.7 109.9 74.3 6.5 35.8 66.8 25.2 124 128 A L S > S- 0 0 104 -27,-0.6 3,-0.7 1,-0.3 4,-0.4 0.105 74.0-136.8 -99.6 18.8 35.7 63.1 25.6 125 129 A G T > - 0 0 25 -27,-1.8 3,-1.3 1,-0.2 -1,-0.3 -0.177 61.5 -25.3 62.6-151.6 34.7 62.6 21.9 126 130 A I T >> S+ 0 0 27 1,-0.3 3,-1.5 2,-0.2 4,-0.8 0.803 129.3 73.1 -66.3 -26.9 32.0 60.1 21.0 127 131 A Q H <> S+ 0 0 121 -3,-0.7 4,-2.9 1,-0.3 3,-0.3 0.790 78.9 76.7 -59.3 -28.5 32.7 58.1 24.1 128 132 A G H <> S+ 0 0 1 -3,-1.3 4,-2.2 -4,-0.4 -1,-0.3 0.865 92.6 51.2 -48.7 -42.0 31.0 60.8 26.1 129 133 A Y H <> S+ 0 0 0 -3,-1.5 4,-1.9 -4,-0.3 -1,-0.2 0.884 110.2 49.0 -58.8 -46.9 27.7 59.5 24.9 130 134 A L H X S+ 0 0 24 -4,-0.8 4,-1.6 -3,-0.3 -2,-0.2 0.894 111.4 49.7 -61.0 -40.0 28.6 55.9 26.1 131 135 A L H X S+ 0 0 63 -4,-2.9 4,-2.2 1,-0.2 -2,-0.2 0.903 107.5 53.3 -71.0 -35.5 29.7 57.2 29.4 132 136 A A H X S+ 0 0 0 -4,-2.2 4,-2.0 -5,-0.3 -1,-0.2 0.934 107.1 53.5 -62.3 -38.5 26.5 59.1 29.9 133 137 A L H X S+ 0 0 0 -4,-1.9 4,-1.9 1,-0.2 -1,-0.2 0.899 106.9 51.0 -62.7 -36.5 24.6 55.9 29.2 134 138 A R H X S+ 0 0 113 -4,-1.6 4,-1.7 1,-0.2 -1,-0.2 0.854 105.5 55.1 -73.9 -35.6 26.6 54.1 31.9 135 139 A Y H X S+ 0 0 90 -4,-2.2 4,-1.3 2,-0.2 3,-0.3 0.955 109.9 47.4 -55.5 -52.3 25.8 56.8 34.4 136 140 A L H < S+ 0 0 8 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.839 108.2 54.1 -62.0 -35.9 22.1 56.4 33.7 137 141 A A H >< S+ 0 0 25 -4,-1.9 3,-0.5 1,-0.2 -1,-0.2 0.828 112.0 45.6 -67.7 -33.9 22.3 52.5 34.0 138 142 A E H 3< S+ 0 0 150 -4,-1.7 -2,-0.2 -3,-0.3 -1,-0.2 0.728 105.2 64.5 -81.9 -17.9 23.9 52.9 37.4 139 143 A H T 3< 0 0 110 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.1 -0.197 360.0 360.0-103.9 46.2 21.3 55.5 38.5 140 144 A V < 0 0 137 -3,-0.5 -3,-0.1 -2,-0.2 -4,-0.0 -0.727 360.0 360.0-143.8 360.0 18.1 53.3 38.4