==== 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 29-JAN-99 2DHQ . COMPND 2 MOLECULE: PROTEIN (3-DEHYDROQUINATE DEHYDRATASE); . SOURCE 2 ORGANISM_SCIENTIFIC: MYCOBACTERIUM TUBERCULOSIS H37RV; . AUTHOR D.G.GOURLEY,A.R.HAWKINS,J.R.COGGINS,N.W.ISAACS . 136 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7022.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 104 76.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 21 15.4 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 . 12 8.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 23 16.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 29.4 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 1 0 1 0 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 3 A L 0 0 103 0, 0.0 39,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 138.0 14.5 52.0 30.8 2 4 A I E -a 40 0A 63 37,-0.2 2,-0.4 39,-0.0 39,-0.2 -0.898 360.0-163.8 -99.3 136.2 14.6 54.2 27.7 3 5 A V E -a 41 0A 0 37,-2.8 39,-2.4 -2,-0.4 2,-0.5 -0.984 11.1-143.2-122.8 130.8 17.1 57.0 27.2 4 6 A N E -ab 42 66A 11 61,-2.4 63,-3.1 -2,-0.4 2,-0.6 -0.804 9.4-165.6 -89.9 129.9 16.8 59.7 24.6 5 7 A V E -ab 43 67A 1 37,-3.0 39,-2.9 -2,-0.5 2,-0.5 -0.964 12.9-171.9-111.7 115.8 19.9 60.9 22.9 6 8 A I E -ab 44 68A 1 61,-2.5 63,-2.7 -2,-0.6 2,-0.4 -0.960 7.3-167.9-117.3 119.4 19.2 64.2 21.1 7 9 A N E -ab 45 69A 0 37,-2.7 39,-2.0 -2,-0.5 63,-0.2 -0.907 11.1-156.4-108.3 134.8 21.6 65.9 18.8 8 10 A G > - 0 0 0 61,-2.9 3,-1.8 -2,-0.4 4,-0.3 0.063 44.3 -18.8 -97.4-159.6 21.1 69.5 17.6 9 11 A P T 3 S+ 0 0 22 0, 0.0 63,-0.4 0, 0.0 -1,-0.2 -0.129 123.4 6.1 -56.1 141.5 22.2 71.6 14.6 10 12 A N T > S+ 0 0 112 61,-0.1 3,-1.5 -3,-0.1 37,-0.1 0.219 93.4 109.5 74.1 -5.5 25.2 70.6 12.5 11 13 A L G X + 0 0 16 -3,-1.8 3,-1.3 1,-0.3 -1,-0.1 0.713 67.1 67.4 -76.9 -11.3 25.6 67.2 14.3 12 14 A G G 3 S+ 0 0 21 -4,-0.3 11,-0.4 1,-0.3 -1,-0.3 0.624 93.1 64.0 -77.3 -7.4 24.4 65.3 11.2 13 15 A R G X S+ 0 0 144 -3,-1.5 3,-1.9 9,-0.1 -1,-0.3 0.377 73.7 139.9 -94.1 4.7 27.7 66.6 9.6 14 16 A L T < S+ 0 0 31 -3,-1.3 9,-0.5 1,-0.2 3,-0.1 -0.211 70.1 14.2 -51.1 139.6 29.9 64.7 12.0 15 17 A G T 3 S+ 0 0 35 7,-0.2 2,-0.6 4,-0.2 -1,-0.2 0.157 105.5 98.6 83.8 -18.7 32.9 63.1 10.4 16 18 A R < 0 0 133 -3,-1.9 -1,-0.1 5,-0.1 4,-0.0 -0.905 360.0 360.0-106.4 114.5 32.5 65.2 7.3 17 19 A R 0 0 141 -2,-0.6 -3,-0.0 -3,-0.1 3,-0.0 -0.267 360.0 360.0 -46.2 360.0 34.8 68.2 7.1 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 25 A G 0 0 122 0, 0.0 -4,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 80.7 38.0 62.9 13.0 20 26 A G + 0 0 53 -6,-0.1 2,-0.3 -4,-0.0 -3,-0.0 0.296 360.0 122.6-107.4 9.8 35.9 60.4 11.0 21 27 A T - 0 0 45 4,-0.1 2,-0.1 3,-0.0 -5,-0.1 -0.598 49.5-151.0 -72.6 133.3 33.0 59.0 13.1 22 28 A T > - 0 0 33 -2,-0.3 4,-2.3 -7,-0.2 -7,-0.2 -0.456 26.2-106.0 -94.4 174.2 29.8 59.8 11.2 23 29 A H H > S+ 0 0 19 -9,-0.5 4,-2.5 -11,-0.4 5,-0.2 0.925 121.6 52.5 -69.9 -40.0 26.3 60.3 12.8 24 30 A D H > S+ 0 0 124 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.922 111.0 47.5 -59.6 -41.1 25.1 56.9 11.6 25 31 A E H > S+ 0 0 100 2,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.897 109.3 53.6 -63.4 -40.5 28.2 55.3 13.2 26 32 A L H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 -1,-0.2 0.907 107.7 51.2 -62.2 -45.1 27.6 57.2 16.4 27 33 A V H X S+ 0 0 28 -4,-2.5 4,-2.7 2,-0.2 -2,-0.2 0.948 111.2 47.3 -56.4 -47.7 24.0 55.9 16.4 28 34 A A H X S+ 0 0 55 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.919 111.7 50.7 -61.1 -45.8 25.3 52.3 16.0 29 35 A L H X S+ 0 0 53 -4,-3.0 4,-2.3 1,-0.2 -1,-0.2 0.915 112.8 46.2 -57.2 -48.5 27.9 52.8 18.8 30 36 A I H X S+ 0 0 0 -4,-2.6 4,-2.9 2,-0.2 -2,-0.2 0.912 111.8 49.5 -61.2 -49.2 25.3 54.1 21.2 31 37 A E H X S+ 0 0 102 -4,-2.7 4,-2.1 -5,-0.2 -1,-0.2 0.910 111.9 49.8 -58.9 -40.4 22.7 51.4 20.5 32 38 A R H X S+ 0 0 153 -4,-2.4 4,-2.0 -5,-0.2 -2,-0.2 0.948 113.3 44.9 -63.6 -46.2 25.3 48.7 21.0 33 39 A E H X S+ 0 0 31 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.926 112.2 52.9 -62.6 -45.0 26.5 50.2 24.3 34 40 A A H X>S+ 0 0 1 -4,-2.9 5,-2.8 2,-0.2 4,-0.5 0.915 107.3 51.1 -58.7 -42.6 23.0 50.7 25.5 35 41 A A H ><5S+ 0 0 73 -4,-2.1 3,-1.5 1,-0.2 -1,-0.2 0.932 107.1 53.9 -62.7 -41.0 22.1 47.0 24.8 36 42 A E H 3<5S+ 0 0 134 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.831 111.2 47.1 -59.0 -34.4 25.1 45.9 26.8 37 43 A L H 3<5S- 0 0 40 -4,-1.7 -1,-0.3 -3,-0.2 -2,-0.2 0.493 118.1-110.7 -87.4 -5.5 23.8 48.0 29.7 38 44 A G T <<5S+ 0 0 63 -3,-1.5 2,-0.2 -4,-0.5 -3,-0.2 0.746 80.1 117.7 83.5 22.5 20.2 46.7 29.5 39 45 A L < - 0 0 18 -5,-2.8 2,-0.5 -6,-0.2 -1,-0.3 -0.730 61.9-131.4-116.5 165.7 18.9 50.1 28.3 40 46 A K E -a 2 0A 141 -39,-2.1 -37,-2.8 -2,-0.2 2,-0.4 -0.991 22.9-158.7-115.5 123.1 17.1 51.1 25.0 41 47 A A E -a 3 0A 10 -2,-0.5 2,-0.6 -39,-0.2 -37,-0.2 -0.893 6.2-162.2-104.5 131.1 18.6 54.3 23.5 42 48 A V E -a 4 0A 33 -39,-2.4 -37,-3.0 -2,-0.4 2,-0.5 -0.981 13.8-164.9-109.0 112.1 16.6 56.3 21.0 43 49 A V E +a 5 0A 25 -2,-0.6 2,-0.3 -39,-0.2 -37,-0.2 -0.883 13.4 169.2-103.9 124.3 19.0 58.6 19.1 44 50 A R E -a 6 0A 101 -39,-2.9 -37,-2.7 -2,-0.5 2,-0.4 -0.968 13.0-167.4-133.0 154.6 17.6 61.5 17.1 45 51 A Q E +a 7 0A 54 -2,-0.3 2,-0.3 -39,-0.2 -37,-0.2 -0.999 11.3 166.3-140.5 139.9 19.2 64.5 15.3 46 52 A S - 0 0 19 -39,-2.0 -35,-0.2 -2,-0.4 -2,-0.0 -0.993 34.4-152.7-151.6 147.0 17.7 67.7 13.9 47 53 A D S S+ 0 0 102 -2,-0.3 2,-0.6 -38,-0.2 -39,-0.1 0.472 77.8 94.2 -89.7 -5.7 18.8 71.1 12.7 48 54 A S > - 0 0 54 1,-0.2 4,-2.0 -40,-0.1 3,-0.2 -0.811 62.9-156.6 -94.3 122.4 15.4 72.5 13.7 49 55 A E H > S+ 0 0 75 -2,-0.6 4,-2.3 1,-0.2 -1,-0.2 0.866 96.0 55.2 -60.8 -39.4 15.0 74.1 17.1 50 56 A A H > S+ 0 0 68 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.850 107.0 50.3 -62.3 -39.4 11.2 73.5 17.0 51 57 A Q H > S+ 0 0 66 -3,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.920 109.2 51.2 -64.6 -43.4 11.8 69.8 16.4 52 58 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.929 109.0 51.4 -58.6 -45.7 14.2 69.6 19.3 53 59 A L H X S+ 0 0 34 -4,-2.3 4,-2.6 1,-0.2 -2,-0.2 0.905 108.2 51.8 -59.1 -39.7 11.7 71.3 21.6 54 60 A D H X S+ 0 0 69 -4,-2.1 4,-1.9 2,-0.2 -1,-0.2 0.915 110.3 48.7 -61.8 -46.1 9.0 68.8 20.6 55 61 A W H X S+ 0 0 40 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.896 112.3 48.0 -62.0 -38.3 11.3 65.9 21.4 56 62 A I H X S+ 0 0 0 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.903 108.6 53.9 -69.1 -43.4 12.2 67.4 24.8 57 63 A H H X S+ 0 0 79 -4,-2.6 4,-2.2 -5,-0.2 -1,-0.2 0.902 109.1 49.3 -57.0 -41.2 8.5 68.0 25.5 58 64 A Q H X S+ 0 0 89 -4,-1.9 4,-1.9 1,-0.2 -2,-0.2 0.929 110.6 50.2 -66.3 -35.6 7.8 64.2 24.8 59 65 A A H <>S+ 0 0 2 -4,-2.3 5,-2.2 1,-0.2 4,-0.5 0.847 109.4 52.0 -66.7 -39.6 10.7 63.2 27.1 60 66 A A H ><5S+ 0 0 15 -4,-2.3 3,-0.7 3,-0.2 -1,-0.2 0.929 110.4 47.2 -63.2 -44.0 9.2 65.5 29.9 61 67 A D H 3<5S+ 0 0 144 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.829 116.9 43.5 -67.6 -33.4 5.7 63.9 29.6 62 68 A A T 3<5S- 0 0 53 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.402 105.8-128.3 -88.7 -1.6 7.2 60.3 29.7 63 69 A A T < 5 + 0 0 58 -3,-0.7 -3,-0.2 -4,-0.5 -4,-0.1 0.911 54.5 154.3 58.7 36.3 9.7 61.2 32.5 64 70 A E < - 0 0 46 -5,-2.2 25,-0.3 -6,-0.1 -1,-0.2 -0.815 46.4-109.7 -98.4 146.8 12.6 59.8 30.4 65 71 A P - 0 0 11 0, 0.0 -61,-2.4 0, 0.0 2,-0.4 -0.312 31.4-150.4 -67.5 156.4 16.3 60.8 30.8 66 72 A V E -bc 4 91A 1 24,-2.3 26,-2.4 -63,-0.2 2,-0.6 -0.992 15.3-161.9-134.5 134.7 17.9 62.9 28.1 67 73 A I E -bc 5 92A 0 -63,-3.1 -61,-2.5 -2,-0.4 2,-0.5 -0.979 29.6-169.2-110.3 114.7 21.5 63.1 26.9 68 74 A L E +bc 6 93A 0 24,-2.7 26,-2.6 -2,-0.6 2,-0.6 -0.943 30.4 177.4-119.4 131.6 21.6 66.3 24.9 69 75 A N E +b 7 0A 6 -63,-2.7 -61,-2.9 -2,-0.5 -58,-0.1 -0.920 12.9 179.3-121.4 100.5 24.2 67.8 22.6 70 76 A A > - 0 0 0 -2,-0.6 3,-1.5 1,-0.3 4,-0.1 0.402 19.8-153.5 -87.6 4.8 22.5 71.0 21.4 71 77 A G G > S- 0 0 17 1,-0.3 3,-1.7 -63,-0.2 4,-0.3 -0.267 70.9 -9.9 62.0-140.9 25.3 72.2 19.2 72 78 A G G > S+ 0 0 35 -63,-0.4 3,-1.1 1,-0.3 4,-0.3 0.728 126.9 73.0 -65.1 -20.6 25.3 76.1 18.8 73 79 A L G X> S+ 0 0 26 -3,-1.5 4,-2.5 1,-0.3 3,-1.1 0.768 79.7 76.5 -68.6 -21.0 21.9 76.4 20.5 74 80 A T G <4 S+ 0 0 0 -3,-1.7 36,-2.5 1,-0.3 37,-0.5 0.870 101.8 38.4 -50.7 -42.9 23.6 75.6 23.8 75 81 A H G <4 S+ 0 0 23 -3,-1.1 -1,-0.3 -4,-0.3 -2,-0.2 0.501 127.7 28.9 -86.0 -13.1 24.9 79.1 23.9 76 82 A T T <4 S+ 0 0 93 -3,-1.1 2,-0.8 -4,-0.3 -2,-0.2 0.632 88.9 91.4-126.0 -23.1 21.9 81.0 22.5 77 83 A S X + 0 0 7 -4,-2.5 4,-1.4 1,-0.2 -1,-0.1 -0.743 27.1 169.9 -98.4 109.7 18.5 79.5 23.1 78 84 A V H > S+ 0 0 69 -2,-0.8 4,-2.9 2,-0.2 5,-0.2 0.805 85.5 61.1 -72.1 -32.6 16.5 80.4 26.2 79 85 A A H > S+ 0 0 50 2,-0.2 4,-2.0 1,-0.2 5,-0.2 0.938 104.1 48.0 -62.4 -38.7 13.5 78.5 24.6 80 86 A L H > S+ 0 0 1 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.929 111.3 50.3 -66.8 -45.4 15.5 75.3 24.7 81 87 A R H X S+ 0 0 75 -4,-1.4 4,-2.1 1,-0.2 -1,-0.2 0.953 109.8 51.6 -55.6 -47.7 16.6 75.9 28.3 82 88 A D H < S+ 0 0 96 -4,-2.9 4,-0.4 1,-0.2 -2,-0.2 0.888 110.0 48.1 -63.5 -30.3 12.9 76.5 29.3 83 89 A A H >< S+ 0 0 6 -4,-2.0 3,-1.1 1,-0.2 -1,-0.2 0.914 112.3 49.5 -70.8 -43.4 11.8 73.2 27.7 84 90 A C H >< S+ 0 0 5 -4,-2.4 3,-1.9 1,-0.2 -2,-0.2 0.800 96.5 71.0 -66.3 -25.7 14.6 71.3 29.4 85 91 A A T 3< S+ 0 0 62 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.743 93.0 59.6 -63.7 -17.3 13.6 72.9 32.8 86 92 A E T < S+ 0 0 125 -3,-1.1 -1,-0.3 -4,-0.4 2,-0.2 0.544 78.3 109.4 -83.7 -15.4 10.5 70.7 32.7 87 93 A L < - 0 0 23 -3,-1.9 -27,-0.1 1,-0.1 4,-0.1 -0.503 45.8-171.2 -63.0 145.2 12.3 67.4 32.6 88 94 A S + 0 0 99 -28,-0.2 -1,-0.1 -2,-0.2 3,-0.1 0.725 67.3 65.7-110.0 -18.3 12.0 65.4 35.8 89 95 A A S S- 0 0 23 -25,-0.3 -25,-0.1 1,-0.2 -23,-0.1 -0.410 106.4 -63.6 -92.7 171.8 14.6 62.6 34.9 90 96 A P - 0 0 46 0, 0.0 -24,-2.3 0, 0.0 2,-0.5 -0.120 42.3-157.5 -62.6 148.2 18.3 63.4 34.6 91 97 A L E -c 66 0A 7 -26,-0.2 25,-2.6 23,-0.1 26,-1.3 -0.992 7.5-169.9-123.8 116.5 19.5 65.7 31.8 92 98 A I E -cd 67 117A 7 -26,-2.4 -24,-2.7 -2,-0.5 2,-0.4 -0.960 11.1-149.5-112.3 123.7 23.2 65.3 30.8 93 99 A E E -cd 68 118A 2 24,-2.4 26,-2.6 -2,-0.5 2,-0.4 -0.738 18.2-168.6 -90.1 133.0 24.7 68.0 28.5 94 100 A V E - d 0 119A 0 -26,-2.6 2,-0.4 -2,-0.4 26,-0.2 -0.970 15.4-177.5-125.1 141.6 27.4 66.6 26.2 95 101 A H E - d 0 120A 13 24,-2.1 26,-1.1 -2,-0.4 27,-0.6 -0.995 18.2-150.5-129.3 136.0 29.9 68.4 23.9 96 102 A I S S+ 0 0 42 -2,-0.4 27,-2.2 24,-0.2 2,-0.1 0.918 82.3 43.0 -73.6 -44.6 32.3 66.4 21.8 97 103 A S S S- 0 0 49 25,-0.1 2,-1.3 24,-0.1 24,-1.1 -0.434 104.3 -89.9 -97.5 169.6 35.2 68.9 21.8 98 104 A N > - 0 0 78 23,-0.3 3,-1.8 22,-0.2 4,-0.1 -0.690 37.4-168.3 -81.7 104.7 36.4 71.0 24.7 99 105 A V G > S+ 0 0 9 -2,-1.3 3,-1.0 1,-0.3 -1,-0.2 0.740 81.7 63.6 -67.5 -21.0 34.2 74.1 24.5 100 106 A H G 3 S+ 0 0 83 1,-0.2 -1,-0.3 -3,-0.1 7,-0.1 0.571 95.4 58.0 -80.8 -8.1 36.4 75.9 27.0 101 107 A A G < S+ 0 0 82 -3,-1.8 -1,-0.2 5,-0.1 -2,-0.2 0.247 104.1 57.9-101.7 8.7 39.5 75.8 24.7 102 108 A R S < S- 0 0 119 -3,-1.0 5,-0.1 1,-0.3 -3,-0.0 -0.138 103.3 -16.5-115.0-141.2 37.8 77.7 21.9 103 109 A E > - 0 0 82 1,-0.1 3,-1.9 -2,-0.1 4,-0.4 -0.269 62.1-118.5 -69.0 151.5 36.1 81.1 21.5 104 110 A E G > S+ 0 0 174 1,-0.3 3,-1.4 2,-0.2 -1,-0.1 0.777 110.7 62.9 -59.3 -32.8 35.0 82.9 24.6 105 111 A F G > S+ 0 0 125 1,-0.3 3,-0.8 2,-0.1 -1,-0.3 0.698 94.9 62.7 -67.0 -21.5 31.3 82.9 23.6 106 112 A R G < S+ 0 0 57 -3,-1.9 -1,-0.3 1,-0.2 -2,-0.2 0.612 87.5 72.1 -76.5 -12.1 31.4 79.0 23.8 107 113 A R G < S+ 0 0 155 -3,-1.4 2,-0.5 -4,-0.4 -1,-0.2 0.393 85.8 75.5 -80.8 -6.3 32.2 79.1 27.5 108 114 A H < + 0 0 96 -3,-0.8 2,-0.4 -4,-0.1 3,-0.0 -0.970 60.8 180.0-109.3 128.3 28.7 80.2 28.4 109 115 A S - 0 0 14 -2,-0.5 -34,-0.2 1,-0.1 -35,-0.1 -0.992 25.5-158.5-127.2 132.5 25.9 77.6 28.2 110 116 A Y S S+ 0 0 75 -36,-2.5 4,-0.2 -2,-0.4 -35,-0.1 0.646 96.9 52.7 -78.4 -14.8 22.2 78.3 29.1 111 117 A L S >> S+ 0 0 2 -37,-0.5 3,-1.6 2,-0.1 4,-1.2 0.842 89.1 72.5 -90.8 -39.0 21.8 74.6 29.7 112 118 A S G >4 S+ 0 0 43 1,-0.3 3,-0.7 2,-0.2 -2,-0.1 0.874 91.7 56.7 -49.4 -45.0 24.6 73.8 32.2 113 119 A P G 34 S+ 0 0 91 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.782 116.1 36.6 -61.9 -25.2 23.0 75.4 35.2 114 120 A I G <4 S+ 0 0 58 -3,-1.6 -2,-0.2 -4,-0.2 -23,-0.1 0.556 97.9 97.7-105.7 -1.9 19.8 73.3 34.8 115 121 A A S << S- 0 0 16 -4,-1.2 -23,-0.2 -3,-0.7 3,-0.1 -0.423 74.4-132.1 -76.8 159.1 21.5 70.0 33.7 116 122 A T S S- 0 0 83 -25,-2.6 2,-0.3 1,-0.3 -24,-0.2 0.935 87.2 -12.9 -72.3 -42.4 22.2 67.2 36.2 117 123 A G E -d 92 0A 30 -26,-1.3 -24,-2.4 -3,-0.0 2,-0.4 -0.934 60.7-140.8-155.1 165.7 25.8 67.0 34.8 118 124 A V E -d 93 0A 63 -2,-0.3 2,-0.4 -26,-0.2 -24,-0.2 -0.999 8.6-167.9-134.5 136.3 28.0 68.1 31.8 119 125 A I E +d 94 0A 38 -26,-2.6 -24,-2.1 -2,-0.4 2,-0.4 -0.991 16.1 173.8-130.7 122.6 30.6 66.2 29.9 120 126 A V E +d 95 0A 35 -2,-0.4 -22,-0.2 -26,-0.2 -24,-0.2 -0.985 52.3 13.0-133.0 145.4 32.9 68.1 27.5 121 127 A G S S+ 0 0 33 -26,-1.1 -23,-0.3 -24,-1.1 -25,-0.2 0.453 81.6 109.4 80.9 0.3 36.0 67.2 25.5 122 128 A L S > S- 0 0 97 -27,-0.6 3,-0.8 1,-0.3 4,-0.3 0.174 73.9-134.2 -97.7 21.1 36.0 63.4 25.7 123 129 A G T > - 0 0 24 -27,-2.2 3,-1.6 1,-0.2 4,-0.4 -0.134 64.8 -25.7 68.1-153.5 35.0 63.0 22.0 124 130 A I T >> S+ 0 0 29 1,-0.3 3,-1.3 2,-0.2 4,-1.0 0.787 129.2 75.8 -68.7 -20.8 32.2 60.5 21.2 125 131 A Q H <> S+ 0 0 108 -3,-0.8 4,-2.6 1,-0.3 -1,-0.3 0.832 79.2 74.4 -60.8 -23.8 33.0 58.6 24.3 126 132 A G H <> S+ 0 0 1 -3,-1.6 4,-1.7 -4,-0.3 -1,-0.3 0.855 95.4 49.4 -55.8 -39.9 31.2 61.4 26.2 127 133 A Y H <> S+ 0 0 0 -3,-1.3 4,-1.7 -4,-0.4 -1,-0.2 0.914 110.8 49.3 -67.4 -42.6 27.9 59.9 25.0 128 134 A L H X S+ 0 0 9 -4,-1.0 4,-1.8 2,-0.2 -2,-0.2 0.859 111.0 49.3 -63.6 -35.6 28.9 56.4 26.1 129 135 A L H X S+ 0 0 76 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.859 107.5 54.2 -71.4 -36.1 29.9 57.5 29.6 130 136 A A H X S+ 0 0 0 -4,-1.7 4,-2.1 -5,-0.3 -1,-0.2 0.917 107.8 51.9 -61.7 -41.8 26.7 59.5 30.1 131 137 A L H X S+ 0 0 1 -4,-1.7 4,-2.1 1,-0.2 -2,-0.2 0.910 108.7 50.2 -58.8 -45.3 24.8 56.2 29.2 132 138 A R H X S+ 0 0 99 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.896 107.9 52.7 -63.3 -37.7 26.9 54.4 31.9 133 139 A Y H < S+ 0 0 124 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.948 112.0 46.1 -59.3 -47.1 26.1 57.0 34.5 134 140 A L H >< S+ 0 0 10 -4,-2.1 3,-1.1 3,-0.2 -2,-0.2 0.869 109.0 54.3 -67.2 -32.8 22.4 56.6 33.8 135 141 A A H 3< S+ 0 0 20 -4,-2.1 -2,-0.2 1,-0.3 -1,-0.2 0.882 104.8 55.3 -69.7 -31.6 22.6 52.8 33.8 136 142 A E T 3< 0 0 128 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.109 360.0 360.0 -87.3 27.0 24.1 53.0 37.3 137 143 A H < 0 0 178 -3,-1.1 -3,-0.2 -5,-0.1 -2,-0.1 0.906 360.0 360.0 40.2 360.0 21.1 55.0 38.4