==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DEHYDRATASE 11-JUN-02 1H05 . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS; . AUTHOR A.W.ROSZAK,J.R.COGGINS,A.J.LAPTHORN . 138 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7239.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 105 76.1 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 . 8 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 24 17.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 43 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 0 0 0 0 1 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 0 138 0, 0.0 38,-3.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 -70.8 15.1 51.1 30.6 2 4 A I E -a 39 0A 60 36,-0.2 2,-0.4 38,-0.1 38,-0.2 -0.715 360.0-178.0 -87.2 130.6 14.3 53.6 27.7 3 5 A V E -a 40 0A 1 36,-2.4 38,-2.6 -2,-0.4 2,-0.4 -0.987 16.8-143.2-125.7 137.5 16.9 56.4 27.3 4 6 A N E -ab 41 65A 21 60,-2.4 62,-2.7 -2,-0.4 2,-0.5 -0.820 9.6-165.4 -96.3 126.5 16.5 59.1 24.6 5 7 A V E -ab 42 66A 0 36,-2.9 38,-2.5 -2,-0.4 2,-0.5 -0.986 12.9-171.7-115.0 116.2 19.7 60.4 22.9 6 8 A I E -ab 43 67A 2 60,-2.8 62,-2.6 -2,-0.5 2,-0.4 -0.967 8.0-165.7-119.3 127.2 19.0 63.6 21.0 7 9 A N E -ab 44 68A 0 36,-2.8 38,-2.1 -2,-0.5 62,-0.2 -0.928 9.7-155.3-112.2 135.7 21.3 65.3 18.7 8 10 A G > - 0 0 0 60,-3.0 3,-1.7 -2,-0.4 4,-0.3 0.131 45.7 -20.6 -96.2-159.0 20.8 68.9 17.5 9 11 A P T 3 S+ 0 0 24 0, 0.0 62,-0.4 0, 0.0 -1,-0.2 -0.128 123.0 7.2 -58.0 141.3 21.9 70.9 14.4 10 12 A N T > S+ 0 0 92 60,-0.1 3,-1.8 -3,-0.1 7,-0.2 0.144 92.9 107.9 77.5 -4.1 24.9 69.8 12.3 11 13 A L G X + 0 0 3 -3,-1.7 3,-1.4 1,-0.3 -1,-0.1 0.707 67.6 69.2 -83.1 -13.4 25.3 66.5 14.1 12 14 A G G 3 S+ 0 0 28 -4,-0.3 10,-0.4 1,-0.3 -1,-0.3 0.675 92.4 62.3 -69.3 -16.1 24.0 64.7 11.1 13 15 A R G X> S+ 0 0 115 -3,-1.8 3,-2.8 8,-0.1 4,-2.3 0.277 72.6 140.6 -92.2 0.8 27.2 65.8 9.4 14 16 A L T <4 + 0 0 10 -3,-1.4 8,-0.7 1,-0.3 9,-0.2 -0.277 65.7 30.4 -48.1 137.9 29.5 63.8 11.8 15 17 A G T 34 S+ 0 0 42 6,-0.2 -1,-0.3 7,-0.1 6,-0.1 -0.051 125.6 44.8 101.8 -29.9 32.3 62.2 9.9 16 18 A R T <4 0 0 162 -3,-2.8 -2,-0.2 4,-0.1 -1,-0.1 0.686 360.0 360.0-120.8 -22.1 32.6 65.0 7.3 17 19 A R < 0 0 170 -4,-2.3 -3,-0.1 -7,-0.2 -6,-0.0 0.837 360.0 360.0 -39.9 360.0 32.3 68.2 9.3 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 26 A G 0 0 101 0, 0.0 2,-0.3 0, 0.0 -5,-0.0 0.000 360.0 360.0 360.0 5.1 35.6 59.8 10.9 20 27 A T - 0 0 44 1,-0.1 -4,-0.1 4,-0.1 2,-0.1 -0.581 360.0-143.9 -73.8 131.8 32.7 58.2 12.8 21 28 A T > - 0 0 54 -2,-0.3 4,-2.5 -6,-0.1 -6,-0.2 -0.292 24.6-106.7 -86.5 167.6 29.4 59.0 11.0 22 29 A H H > S+ 0 0 22 -8,-0.7 4,-2.4 -10,-0.4 5,-0.2 0.940 121.7 53.1 -61.4 -42.3 26.1 59.7 12.7 23 30 A D H > S+ 0 0 131 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.883 109.2 49.2 -57.6 -43.4 24.8 56.2 11.6 24 31 A E H > S+ 0 0 99 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.925 108.6 53.5 -63.5 -36.2 27.9 54.6 13.2 25 32 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.931 107.4 50.8 -59.1 -46.5 27.2 56.6 16.4 26 33 A V H X S+ 0 0 30 -4,-2.4 4,-2.9 1,-0.2 -1,-0.2 0.945 111.9 48.1 -55.9 -52.1 23.6 55.3 16.5 27 34 A A H X S+ 0 0 57 -4,-2.1 4,-2.1 2,-0.2 -2,-0.2 0.914 111.8 48.6 -56.1 -42.7 25.0 51.7 16.1 28 35 A L H X S+ 0 0 48 -4,-2.7 4,-2.2 2,-0.2 5,-0.2 0.938 113.8 46.4 -63.0 -44.2 27.6 52.2 18.8 29 36 A I H X S+ 0 0 1 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.927 111.3 51.2 -63.7 -44.7 25.1 53.7 21.2 30 37 A E H X S+ 0 0 96 -4,-2.9 4,-2.3 -5,-0.2 -2,-0.2 0.929 111.0 48.2 -67.6 -31.5 22.5 51.0 20.6 31 38 A R H X S+ 0 0 156 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.919 113.6 47.8 -69.2 -44.1 25.1 48.1 21.2 32 39 A E H X S+ 0 0 30 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.916 110.5 51.1 -62.3 -47.4 26.3 49.8 24.5 33 40 A A H ><>S+ 0 0 1 -4,-2.5 5,-3.0 -5,-0.2 3,-0.7 0.961 108.8 51.1 -60.1 -39.6 22.8 50.3 25.7 34 41 A A H ><5S+ 0 0 71 -4,-2.3 3,-1.7 1,-0.3 -2,-0.2 0.895 108.3 51.9 -65.9 -39.8 21.9 46.7 25.0 35 42 A E H 3<5S+ 0 0 134 -4,-2.2 -1,-0.3 1,-0.3 -2,-0.2 0.763 111.1 48.6 -60.3 -31.5 25.0 45.6 27.0 36 43 A L T <<5S- 0 0 36 -4,-1.5 -1,-0.3 -3,-0.7 -2,-0.2 0.375 120.1-108.7 -86.0 -6.5 23.8 47.7 29.9 37 44 A G T < 5S+ 0 0 54 -3,-1.7 2,-0.2 1,-0.3 -3,-0.2 0.661 81.3 119.4 82.0 17.1 20.3 46.4 29.8 38 45 A L < - 0 0 18 -5,-3.0 2,-0.5 -6,-0.2 -1,-0.3 -0.639 60.3-133.6-105.2 174.0 18.9 49.6 28.4 39 46 A K E -a 2 0A 141 -38,-3.2 -36,-2.4 -2,-0.2 2,-0.5 -0.979 22.8-156.8-124.7 111.7 17.1 50.5 25.1 40 47 A A E -a 3 0A 10 -2,-0.5 2,-0.6 -38,-0.2 -36,-0.2 -0.806 7.5-163.5 -94.2 134.8 18.4 53.7 23.4 41 48 A V E -a 4 0A 35 -38,-2.6 -36,-2.9 -2,-0.5 2,-0.4 -0.962 14.9-164.3-112.0 111.5 16.3 55.7 21.1 42 49 A V E +a 5 0A 12 -2,-0.6 2,-0.3 -38,-0.2 -36,-0.2 -0.853 12.7 171.1-105.7 129.0 18.6 58.0 19.0 43 50 A R E -a 6 0A 117 -38,-2.5 -36,-2.8 -2,-0.4 2,-0.3 -0.972 10.9-168.5-136.8 147.2 17.2 61.0 17.1 44 51 A Q E +a 7 0A 55 -2,-0.3 2,-0.3 -38,-0.2 -36,-0.2 -0.998 12.1 164.5-137.1 138.1 18.9 63.9 15.2 45 52 A S - 0 0 20 -38,-2.1 -34,-0.2 -2,-0.3 -2,-0.0 -0.982 36.2-154.4-151.3 147.2 17.4 67.1 13.8 46 53 A D S S+ 0 0 100 -2,-0.3 2,-0.6 -37,-0.1 -38,-0.1 0.386 78.8 92.4 -87.4 -4.4 18.5 70.5 12.6 47 54 A S > - 0 0 58 1,-0.2 4,-2.2 -39,-0.1 3,-0.3 -0.847 63.9-155.7 -99.9 118.0 15.1 71.8 13.5 48 55 A E H > S+ 0 0 69 -2,-0.6 4,-2.9 1,-0.2 5,-0.2 0.907 97.1 56.1 -55.8 -45.8 14.6 73.4 17.0 49 56 A A H > S+ 0 0 68 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.908 107.4 48.3 -60.8 -38.0 10.9 72.7 16.8 50 57 A Q H > S+ 0 0 73 -3,-0.3 4,-2.3 2,-0.2 -1,-0.2 0.922 110.4 50.2 -68.8 -39.5 11.6 69.1 16.2 51 58 A L H X S+ 0 0 1 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.934 109.5 53.4 -60.6 -44.4 14.1 68.9 19.1 52 59 A L H X S+ 0 0 32 -4,-2.9 4,-3.0 2,-0.2 -1,-0.2 0.907 106.7 51.6 -53.2 -44.2 11.4 70.6 21.3 53 60 A D H X S+ 0 0 75 -4,-2.0 4,-2.3 1,-0.2 -1,-0.2 0.929 109.3 48.8 -64.3 -40.3 8.9 68.0 20.4 54 61 A W H X S+ 0 0 42 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.904 112.9 48.6 -66.6 -37.7 11.2 65.1 21.3 55 62 A I H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.946 109.5 52.7 -63.6 -40.2 12.0 66.8 24.7 56 63 A H H X S+ 0 0 78 -4,-3.0 4,-2.7 1,-0.2 -2,-0.2 0.895 108.2 51.0 -60.5 -42.9 8.3 67.3 25.3 57 64 A Q H X S+ 0 0 106 -4,-2.3 4,-2.0 1,-0.2 -1,-0.2 0.886 109.2 49.7 -63.1 -39.4 7.7 63.6 24.7 58 65 A A H X>S+ 0 0 2 -4,-1.9 5,-1.9 2,-0.2 4,-0.5 0.793 110.0 52.7 -65.9 -37.1 10.5 62.6 27.2 59 66 A A H ><5S+ 0 0 16 -4,-2.0 3,-1.0 3,-0.2 -2,-0.2 0.949 110.0 46.9 -59.4 -50.6 8.9 64.9 29.7 60 67 A D H 3<5S+ 0 0 137 -4,-2.7 -2,-0.2 1,-0.3 -1,-0.2 0.856 118.7 41.3 -63.7 -35.1 5.5 63.3 29.3 61 68 A A H 3<5S- 0 0 52 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.396 103.8-129.1 -90.2 -11.6 7.0 59.8 29.6 62 69 A A T <<5 + 0 0 55 -3,-1.0 -3,-0.2 -4,-0.5 -4,-0.1 0.882 55.8 151.2 59.1 43.9 9.5 60.7 32.4 63 70 A E < - 0 0 47 -5,-1.9 25,-0.3 25,-0.1 -1,-0.2 -0.813 47.4-107.3-104.4 142.6 12.4 59.2 30.4 64 71 A P - 0 0 25 0, 0.0 -60,-2.4 0, 0.0 2,-0.4 -0.354 30.8-146.7 -61.5 159.1 16.0 60.3 30.7 65 72 A V E -bc 4 90A 0 24,-2.3 26,-2.4 -62,-0.2 2,-0.5 -0.995 16.8-163.3-132.1 135.9 17.7 62.3 28.1 66 73 A I E -bc 5 91A 0 -62,-2.7 -60,-2.8 -2,-0.4 2,-0.5 -0.968 29.9-169.2-112.1 116.2 21.2 62.5 26.8 67 74 A L E +bc 6 92A 2 24,-2.6 26,-2.3 -2,-0.5 2,-0.6 -0.944 29.0 177.6-124.3 128.9 21.3 65.8 24.7 68 75 A N E +b 7 0A 7 -62,-2.6 -60,-3.0 -2,-0.5 -57,-0.1 -0.883 13.5 178.0-118.8 98.2 24.0 67.2 22.4 69 76 A A > - 0 0 0 -2,-0.6 3,-1.6 1,-0.2 -1,-0.1 0.439 19.4-154.7 -90.2 6.0 22.2 70.3 21.3 70 77 A G G > S- 0 0 17 1,-0.3 3,-2.0 -62,-0.2 4,-0.4 -0.325 70.8 -10.4 53.0-143.8 25.1 71.6 19.0 71 78 A G G > S+ 0 0 36 -62,-0.4 3,-1.1 1,-0.3 4,-0.4 0.726 127.2 72.9 -59.9 -21.3 25.0 75.4 18.6 72 79 A L G X> S+ 0 0 23 -3,-1.6 4,-2.5 1,-0.2 3,-0.8 0.728 80.7 75.8 -66.9 -20.8 21.6 75.7 20.3 73 80 A T G <4 S+ 0 0 0 -3,-2.0 36,-3.0 1,-0.2 37,-0.5 0.885 103.0 37.5 -47.3 -43.7 23.4 74.9 23.6 74 81 A H G <4 S+ 0 0 27 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.537 128.5 29.3 -84.8 -16.3 24.7 78.5 23.6 75 82 A T T <4 S+ 0 0 92 -3,-0.8 2,-0.8 -4,-0.4 -2,-0.2 0.676 89.0 91.5-128.3 -22.3 21.7 80.3 22.2 76 83 A S X + 0 0 7 -4,-2.5 4,-1.7 1,-0.2 -1,-0.1 -0.715 25.9 169.6-104.1 109.2 18.3 78.7 22.9 77 84 A V H > S+ 0 0 68 -2,-0.8 4,-2.8 2,-0.2 5,-0.2 0.844 85.2 60.0 -70.1 -37.5 16.3 79.7 25.9 78 85 A A H > S+ 0 0 47 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.950 105.4 47.2 -58.3 -37.3 13.3 77.8 24.4 79 86 A L H > S+ 0 0 1 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.925 111.6 51.8 -67.6 -49.4 15.3 74.5 24.4 80 87 A R H X S+ 0 0 72 -4,-1.7 4,-2.1 2,-0.2 -1,-0.2 0.945 109.2 50.2 -44.9 -52.7 16.4 75.2 28.0 81 88 A D H X S+ 0 0 93 -4,-2.8 4,-0.5 2,-0.2 -2,-0.2 0.904 109.4 49.3 -62.0 -37.7 12.9 75.8 29.1 82 89 A A H >< S+ 0 0 5 -4,-2.0 3,-1.2 -5,-0.2 4,-0.3 0.932 111.6 51.2 -65.2 -45.2 11.6 72.5 27.5 83 90 A C H >< S+ 0 0 4 -4,-2.5 3,-1.6 1,-0.3 -2,-0.2 0.802 97.6 66.0 -63.2 -32.8 14.5 70.7 29.2 84 91 A A H 3< S+ 0 0 60 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.669 93.4 63.1 -63.0 -21.7 13.6 72.2 32.6 85 92 A E T << S+ 0 0 117 -3,-1.2 -1,-0.3 -4,-0.5 2,-0.2 0.635 78.4 107.8 -75.1 -17.2 10.3 70.2 32.4 86 93 A L < - 0 0 23 -3,-1.6 -27,-0.1 -4,-0.3 4,-0.1 -0.440 46.0-173.1 -67.3 138.2 12.2 66.8 32.5 87 94 A S + 0 0 100 -29,-0.2 -1,-0.2 -28,-0.2 3,-0.1 0.749 67.7 67.1 -97.2 -29.6 11.8 64.9 35.7 88 95 A A S S- 0 0 20 -25,-0.3 -25,-0.1 -30,-0.2 -23,-0.1 -0.395 106.3 -63.9 -80.8 171.1 14.3 62.1 34.8 89 96 A P - 0 0 39 0, 0.0 -24,-2.3 0, 0.0 2,-0.4 -0.162 42.5-159.7 -63.7 144.8 18.0 62.8 34.4 90 97 A L E -c 65 0A 6 -26,-0.2 25,-2.7 -3,-0.1 26,-1.4 -0.997 6.4-169.2-124.1 120.5 19.3 65.1 31.6 91 98 A I E -cd 66 116A 6 -26,-2.4 -24,-2.6 -2,-0.4 2,-0.4 -0.969 12.0-147.6-114.2 117.4 23.0 64.7 30.6 92 99 A E E -cd 67 117A 4 24,-2.4 26,-2.6 -2,-0.5 2,-0.4 -0.781 19.5-169.4 -80.6 130.3 24.5 67.3 28.4 93 100 A V E + d 0 118A 0 -26,-2.3 2,-0.4 -2,-0.4 26,-0.2 -0.972 16.7 179.5-127.5 139.8 27.2 66.0 26.0 94 101 A H E - d 0 119A 12 24,-2.2 26,-0.9 -2,-0.4 27,-0.6 -0.999 19.4-151.2-127.7 134.1 29.7 67.7 23.7 95 102 A I S S+ 0 0 30 -2,-0.4 27,-2.1 24,-0.2 -1,-0.2 0.971 83.8 48.3 -71.3 -46.0 32.1 65.6 21.6 96 103 A S S S- 0 0 49 25,-0.1 2,-1.1 24,-0.1 24,-1.1 -0.306 104.5 -94.2 -88.0 166.2 34.8 68.3 21.5 97 104 A N > - 0 0 75 23,-0.3 3,-1.8 22,-0.2 -1,-0.1 -0.748 35.9-166.0 -80.1 101.7 36.1 70.2 24.5 98 105 A V G > S+ 0 0 8 -2,-1.1 3,-0.6 1,-0.3 -1,-0.2 0.571 83.9 62.5 -68.0 -10.4 33.9 73.3 24.3 99 106 A H G 3 S+ 0 0 86 1,-0.2 -1,-0.3 7,-0.1 7,-0.1 0.490 95.5 59.7 -88.1 -3.5 36.1 75.1 26.8 100 107 A A G < S+ 0 0 77 -3,-1.8 -1,-0.2 5,-0.1 -2,-0.1 0.178 103.8 55.1-102.4 14.0 39.2 74.9 24.4 101 108 A R S < S- 0 0 120 -3,-0.6 5,-0.1 1,-0.3 -3,-0.0 -0.195 104.5 -13.7-119.7-141.5 37.6 76.9 21.6 102 109 A E > - 0 0 87 1,-0.1 3,-2.2 -2,-0.1 -1,-0.3 -0.331 62.2-120.6 -61.2 147.0 35.9 80.2 21.2 103 110 A E G > S+ 0 0 145 1,-0.3 3,-2.3 2,-0.2 4,-0.2 0.855 109.9 64.3 -54.8 -39.6 34.9 82.1 24.4 104 111 A F G > S+ 0 0 125 1,-0.3 3,-0.6 2,-0.1 -1,-0.3 0.739 93.4 61.9 -61.3 -20.3 31.3 82.1 23.4 105 112 A R G < S+ 0 0 54 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.499 86.3 76.0 -82.9 -5.0 31.1 78.3 23.6 106 113 A R G < S+ 0 0 137 -3,-2.3 2,-0.5 -4,-0.3 -1,-0.2 0.316 84.2 72.4 -86.5 3.5 32.0 78.4 27.3 107 114 A H < - 0 0 100 -3,-0.6 2,-0.4 -4,-0.2 3,-0.0 -0.974 62.5-177.1-119.5 128.3 28.4 79.5 28.3 108 115 A S - 0 0 13 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.983 25.1-156.7-125.1 129.5 25.6 76.9 28.0 109 116 A Y S S+ 0 0 75 -36,-3.0 4,-0.2 -2,-0.4 -35,-0.1 0.699 97.5 52.7 -72.7 -16.8 22.0 77.6 28.7 110 117 A L S >> S+ 0 0 2 -37,-0.5 3,-1.7 1,-0.1 4,-1.0 0.851 89.2 72.7 -90.0 -34.1 21.6 73.9 29.4 111 118 A S G >4 S+ 0 0 43 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.823 92.1 55.4 -56.5 -41.5 24.3 73.1 31.9 112 119 A P G 34 S+ 0 0 91 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.703 115.6 38.8 -61.7 -26.9 22.6 74.8 34.9 113 120 A I G <4 S+ 0 0 53 -3,-1.7 -2,-0.2 -4,-0.2 2,-0.1 0.468 99.3 94.3 -99.9 -3.4 19.5 72.7 34.5 114 121 A A S << S- 0 0 16 -4,-1.0 -23,-0.2 -3,-0.6 3,-0.1 -0.446 77.4-127.7 -85.1 156.1 21.1 69.4 33.5 115 122 A T S S- 0 0 78 -25,-2.7 2,-0.3 1,-0.3 -24,-0.2 0.939 86.4 -29.9 -62.1 -44.7 22.0 66.6 36.0 116 123 A G E -d 91 0A 29 -26,-1.4 -24,-2.4 -3,-0.1 2,-0.4 -0.937 58.9-127.1-163.0 179.9 25.6 66.7 34.6 117 124 A V E -d 92 0A 64 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -1.000 8.6-164.7-139.4 140.2 27.7 67.4 31.6 118 125 A I E +d 93 0A 36 -26,-2.6 -24,-2.2 -2,-0.4 2,-0.3 -0.996 19.3 169.2-125.4 124.9 30.4 65.5 29.7 119 126 A V E +d 94 0A 34 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.975 52.0 16.9-134.0 151.6 32.7 67.3 27.2 120 127 A G S S+ 0 0 35 -24,-1.1 -23,-0.3 -26,-0.9 -25,-0.2 0.451 84.0 106.9 85.5 -3.0 35.8 66.5 25.3 121 128 A L S > S- 0 0 98 -27,-0.6 3,-0.6 1,-0.3 4,-0.4 0.182 76.7-130.5 -99.0 17.4 35.7 62.7 25.5 122 129 A G T > - 0 0 25 -27,-2.1 3,-1.5 1,-0.2 4,-0.3 -0.139 61.4 -31.6 72.1-162.2 34.7 62.1 21.9 123 130 A I T >> S+ 0 0 33 1,-0.3 3,-1.7 2,-0.2 4,-0.9 0.825 129.9 76.1 -63.6 -22.8 31.8 59.9 20.9 124 131 A Q H <> S+ 0 0 118 -3,-0.6 4,-2.8 1,-0.3 5,-0.3 0.858 78.2 75.3 -61.5 -23.4 32.7 57.8 24.0 125 132 A G H <> S+ 0 0 1 -3,-1.5 4,-1.9 -4,-0.4 -1,-0.3 0.886 93.4 51.1 -51.7 -40.3 31.0 60.6 26.0 126 133 A Y H <> S+ 0 0 0 -3,-1.7 4,-2.2 -4,-0.3 -1,-0.3 0.888 110.2 48.4 -60.9 -48.1 27.6 59.3 24.9 127 134 A L H X S+ 0 0 28 -4,-0.9 4,-2.1 -3,-0.2 -2,-0.2 0.871 110.6 50.6 -62.5 -41.1 28.5 55.8 26.0 128 135 A L H X S+ 0 0 63 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.895 107.5 53.8 -65.4 -36.0 29.7 57.0 29.4 129 136 A A H X S+ 0 0 0 -4,-1.9 4,-2.0 -5,-0.3 -2,-0.2 0.966 107.0 52.5 -61.9 -41.7 26.4 59.0 29.8 130 137 A L H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.930 107.0 52.2 -58.3 -42.9 24.5 55.7 29.2 131 138 A R H X S+ 0 0 110 -4,-2.1 4,-1.8 1,-0.2 -1,-0.2 0.824 106.2 53.2 -64.5 -40.1 26.6 54.0 31.9 132 139 A Y H X S+ 0 0 85 -4,-2.2 4,-0.9 2,-0.2 -1,-0.2 0.926 110.6 48.0 -52.8 -54.2 25.7 56.7 34.4 133 140 A L H >< S+ 0 0 8 -4,-2.0 3,-0.6 1,-0.2 -2,-0.2 0.915 110.3 51.8 -58.9 -37.4 22.0 56.2 33.7 134 141 A A H 3< S+ 0 0 23 -4,-2.2 3,-0.3 1,-0.2 -1,-0.2 0.829 113.1 43.7 -66.3 -39.5 22.3 52.3 34.0 135 142 A E H 3< S+ 0 0 140 -4,-1.8 2,-0.4 1,-0.2 3,-0.4 0.520 105.6 66.8 -85.0 -5.3 24.0 52.6 37.4 136 143 A H S << S+ 0 0 106 -4,-0.9 -1,-0.2 -3,-0.6 -4,-0.0 -0.676 79.3 79.2-113.4 51.3 21.5 55.2 38.5 137 144 A V + 0 0 103 -2,-0.4 -1,-0.2 -3,-0.3 -2,-0.1 0.151 65.5 104.2-138.3 10.9 18.4 53.0 38.5 138 145 A G 0 0 76 -3,-0.4 -2,-0.1 1,-0.2 -3,-0.0 0.933 360.0 360.0 -63.0 -74.7 19.0 51.2 42.0 139 146 A T 0 0 195 0, 0.0 -1,-0.2 0, 0.0 -3,-0.0 -0.357 360.0 360.0 -87.0 360.0 16.9 52.3 44.9