==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-MAY-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 24-JUN-10 3NNT . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR G.MINASOV,S.H.LIGHT,L.SHUVALOVA,L.PAPAZISI,W.F.ANDERSON,CENT . 514 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20457.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 377 73.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 75 14.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 3.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.8 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 . 2 0.4 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 . 1 0.2 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 . 38 7.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 50 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.3 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 4 0 0 0 0 0 0 2 2 4 4 1 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 1 7 2 2 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 4 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 2 0 0 0 0 2 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 -5 A Y 0 0 66 0, 0.0 2,-0.3 0, 0.0 11,-0.2 0.000 360.0 360.0 360.0 165.4 7.2 -4.8 4.6 2 -4 A F E -A 11 0A 155 9,-2.3 9,-2.4 11,-0.1 2,-0.3 -0.807 360.0-171.4-125.1 166.4 9.9 -2.2 3.8 3 -3 A Q E -A 10 0A 105 -2,-0.3 2,-0.4 7,-0.3 7,-0.2 -0.965 3.6-164.4-161.8 144.9 9.8 1.5 3.0 4 -2 A S E > -A 9 0A 41 5,-2.2 5,-2.1 -2,-0.3 4,-0.4 -0.996 18.4-160.6-136.7 132.4 12.3 4.1 1.8 5 -1 A N T 5S+ 0 0 123 -2,-0.4 199,-0.1 3,-0.2 -1,-0.1 0.394 89.7 71.0 -88.2 4.4 12.3 7.9 1.9 6 0 A A T 5S+ 0 0 57 1,-0.1 -1,-0.1 3,-0.1 198,-0.1 0.968 119.2 13.6 -79.0 -58.3 14.9 7.9 -0.9 7 1 A M T 5S- 0 0 128 196,-0.1 -2,-0.2 2,-0.1 -1,-0.1 0.336 106.4-119.4 -99.1 1.5 12.7 6.7 -3.7 8 2 A K T 5 + 0 0 49 -4,-0.4 2,-0.3 1,-0.2 -3,-0.2 0.973 63.2 147.9 55.6 59.3 9.5 7.3 -1.6 9 3 A T E < -A 4 0A 12 -5,-2.1 -5,-2.2 194,-0.2 2,-0.4 -0.867 44.5-157.8-125.9 158.9 8.4 3.7 -1.8 10 4 A V E -AB 3 17A 1 7,-2.2 7,-2.9 -2,-0.3 2,-0.6 -0.992 16.7-156.9-131.8 122.2 6.6 1.1 0.3 11 5 A T E -AB 2 16A 27 -9,-2.4 -9,-2.3 -2,-0.4 2,-0.5 -0.914 11.9-179.8-106.9 116.3 7.4 -2.5 -0.5 12 6 A V E > S- B 0 15A 2 3,-2.1 3,-1.9 -2,-0.6 2,-0.3 -0.979 71.7 -33.5-118.3 121.1 4.8 -5.2 0.4 13 7 A R T 3 S- 0 0 77 -2,-0.5 -11,-0.1 1,-0.3 68,-0.0 -0.579 126.3 -36.0 60.8-124.9 5.9 -8.7 -0.5 14 8 A D T 3 S+ 0 0 159 -2,-0.3 2,-0.5 -3,-0.1 -1,-0.3 0.404 114.1 111.4-103.7 4.2 7.9 -8.0 -3.7 15 9 A L E < -B 12 0A 29 -3,-1.9 -3,-2.1 34,-0.1 2,-0.9 -0.664 56.1-153.4 -84.1 124.2 5.6 -5.2 -4.9 16 10 A V E > -B 11 0A 27 -2,-0.5 3,-1.1 -5,-0.2 2,-0.5 -0.825 7.0-161.2-103.9 101.9 7.3 -1.8 -4.9 17 11 A V E 3 S+B 10 0A 2 -7,-2.9 -7,-2.2 -2,-0.9 212,-0.1 -0.703 78.5 31.7 -83.3 123.4 4.6 0.9 -4.5 18 12 A G T 3 S+ 0 0 33 -2,-0.5 2,-0.4 210,-0.5 -1,-0.2 0.339 98.4 98.8 110.1 -3.6 6.0 4.3 -5.6 19 13 A E S < S- 0 0 115 -3,-1.1 -1,-0.4 2,-0.2 -3,-0.1 -0.910 86.7 -27.1-116.1 142.3 8.4 3.0 -8.2 20 14 A G S S+ 0 0 42 -2,-0.4 3,-0.1 -3,-0.1 -2,-0.1 -0.161 114.6 9.4 58.4-143.6 7.7 2.9 -11.9 21 15 A A S S- 0 0 26 1,-0.1 -3,-0.2 -4,-0.0 -2,-0.2 -0.384 92.7 -90.0 -71.4 147.0 4.1 2.7 -13.2 22 16 A P - 0 0 6 0, 0.0 207,-0.3 0, 0.0 2,-0.2 -0.219 45.0-118.8 -54.2 145.4 1.3 3.1 -10.8 23 17 A K E -c 229 0B 26 205,-2.3 207,-2.5 -3,-0.1 2,-0.5 -0.515 22.6-121.2 -87.5 153.8 0.0 -0.1 -9.2 24 18 A I E -c 230 0B 0 205,-0.2 25,-2.5 -2,-0.2 26,-2.4 -0.873 22.1-168.4-106.0 127.1 -3.5 -1.4 -9.7 25 19 A I E -cd 231 50B 0 205,-2.6 207,-2.2 -2,-0.5 2,-0.3 -0.916 2.5-170.7-110.8 136.2 -5.9 -2.1 -6.8 26 20 A V E - d 0 51B 0 24,-2.0 26,-3.2 -2,-0.4 2,-0.4 -0.968 17.7-130.2-124.1 148.3 -9.2 -4.0 -7.2 27 21 A S E - d 0 52B 4 205,-0.5 2,-0.5 -2,-0.3 26,-0.2 -0.850 4.5-150.9-108.0 131.7 -11.9 -4.3 -4.6 28 22 A L E + d 0 53B 0 24,-3.4 26,-2.6 -2,-0.4 29,-0.2 -0.853 17.6 178.7 -96.5 125.9 -13.6 -7.5 -3.3 29 23 A M + 0 0 25 -2,-0.5 -1,-0.1 24,-0.2 7,-0.1 0.036 17.3 150.0-123.8 29.7 -17.2 -6.6 -2.1 30 24 A G - 0 0 0 1,-0.1 27,-0.1 5,-0.1 6,-0.1 -0.261 40.2-148.7 -72.6 144.9 -19.0 -9.9 -0.9 31 25 A K S S+ 0 0 138 27,-0.2 28,-2.4 28,-0.1 29,-0.5 0.846 80.5 28.4 -76.5 -37.1 -21.7 -10.2 1.7 32 26 A T S > S- 0 0 54 26,-0.2 4,-2.4 27,-0.1 5,-0.2 -0.758 89.0 -98.6-122.9 170.0 -20.8 -13.7 2.9 33 27 A I H > S+ 0 0 48 -2,-0.2 4,-2.1 1,-0.2 5,-0.1 0.905 124.5 46.2 -53.1 -47.3 -17.7 -15.9 3.1 34 28 A T H > S+ 0 0 89 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.815 108.8 56.4 -70.9 -29.4 -18.7 -17.8 -0.1 35 29 A D H > S+ 0 0 60 2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.949 109.6 44.4 -64.9 -48.2 -19.4 -14.5 -1.9 36 30 A V H X S+ 0 0 0 -4,-2.4 4,-2.8 1,-0.2 -2,-0.2 0.919 113.7 51.2 -66.3 -36.9 -15.9 -13.1 -1.3 37 31 A K H X S+ 0 0 74 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.926 111.9 46.9 -61.0 -45.4 -14.4 -16.5 -2.2 38 32 A S H X S+ 0 0 56 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.881 113.1 48.7 -64.1 -41.8 -16.4 -16.5 -5.5 39 33 A E H X S+ 0 0 51 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.923 108.0 54.6 -63.0 -42.9 -15.4 -13.0 -6.2 40 34 A A H X S+ 0 0 0 -4,-2.8 4,-1.3 1,-0.2 -2,-0.2 0.894 107.3 51.3 -59.5 -39.3 -11.8 -13.8 -5.5 41 35 A L H < S+ 0 0 63 -4,-1.9 4,-0.4 1,-0.2 3,-0.3 0.900 109.1 50.2 -60.8 -42.9 -12.0 -16.6 -8.1 42 36 A A H < S+ 0 0 40 -4,-1.8 3,-0.5 1,-0.2 -2,-0.2 0.834 111.7 49.0 -64.9 -33.4 -13.4 -14.2 -10.7 43 37 A Y H >< S+ 0 0 12 -4,-2.0 3,-2.1 1,-0.2 -1,-0.2 0.716 88.2 85.8 -80.7 -21.2 -10.6 -11.7 -10.0 44 38 A R T 3< S+ 0 0 126 -4,-1.3 -1,-0.2 1,-0.3 -2,-0.1 0.752 87.8 49.1 -58.2 -30.0 -7.8 -14.3 -10.3 45 39 A E T 3 S+ 0 0 150 -3,-0.5 -1,-0.3 -4,-0.4 2,-0.2 0.520 93.9 99.8 -87.6 -0.1 -7.4 -14.1 -14.1 46 40 A A S < S- 0 0 17 -3,-2.1 2,-1.2 -4,-0.1 188,-0.1 -0.538 79.2-121.0 -84.5 150.6 -7.3 -10.3 -13.9 47 41 A D + 0 0 85 -2,-0.2 2,-0.3 2,-0.0 202,-0.1 -0.684 59.8 129.0 -94.9 89.5 -4.0 -8.3 -14.1 48 42 A F - 0 0 1 -2,-1.2 -23,-0.2 -5,-0.1 3,-0.1 -0.821 48.6-145.4-132.6 172.7 -3.8 -6.3 -10.8 49 43 A D S S+ 0 0 25 -25,-2.5 2,-0.4 1,-0.3 -24,-0.2 0.771 77.2 34.0-110.4 -35.7 -1.3 -5.8 -8.0 50 44 A I E -d 25 0B 3 -26,-2.4 -24,-2.0 31,-0.2 2,-0.6 -0.986 63.6-144.8-130.5 135.4 -3.2 -5.3 -4.7 51 45 A L E -de 26 83B 1 31,-2.9 33,-3.0 -2,-0.4 2,-0.5 -0.900 14.3-161.1-102.0 116.0 -6.4 -6.9 -3.5 52 46 A E E -de 27 84B 5 -26,-3.2 -24,-3.4 -2,-0.6 2,-0.7 -0.865 5.1-153.3 -94.8 127.7 -8.6 -4.7 -1.4 53 47 A W E -de 28 85B 0 31,-3.3 33,-2.5 -2,-0.5 2,-1.6 -0.906 6.4-150.1 -99.9 113.9 -11.2 -6.4 0.7 54 48 A R E > - e 0 86B 21 -26,-2.6 3,-1.9 -2,-0.7 4,-0.2 -0.646 18.2-179.2 -85.4 86.1 -14.1 -4.0 1.4 55 49 A V G > S+ 0 0 0 -2,-1.6 3,-1.7 31,-1.5 32,-0.2 0.705 70.8 73.0 -61.4 -24.5 -15.1 -5.4 4.7 56 50 A D G 3 S+ 0 0 1 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.676 92.0 58.6 -68.0 -15.3 -18.0 -3.0 5.1 57 51 A H G < S+ 0 0 39 -3,-1.9 2,-0.4 -29,-0.2 -1,-0.3 0.555 86.3 99.9 -83.4 -7.8 -19.8 -5.0 2.5 58 52 A F X - 0 0 0 -3,-1.7 3,-0.9 -4,-0.2 -27,-0.2 -0.654 65.9-150.3 -87.7 125.9 -19.5 -8.1 4.7 59 53 A A T 3 S+ 0 0 62 -28,-2.4 3,-0.3 -2,-0.4 2,-0.3 0.863 89.7 48.2 -64.1 -39.8 -22.6 -8.9 6.7 60 54 A N T > + 0 0 79 -29,-0.5 3,-1.6 1,-0.2 7,-0.3 -0.177 65.9 133.5 -99.2 44.3 -21.0 -10.6 9.8 61 55 A V T < + 0 0 6 -3,-0.9 -1,-0.2 -2,-0.3 -2,-0.1 0.746 69.1 58.2 -66.9 -25.1 -18.4 -8.0 10.5 62 56 A T T 3 S+ 0 0 99 -3,-0.3 2,-0.8 1,-0.1 -1,-0.3 0.527 89.6 81.5 -82.2 -6.2 -19.2 -7.9 14.2 63 57 A T X> - 0 0 69 -3,-1.6 4,-1.9 1,-0.2 3,-0.6 -0.869 68.5-161.1-101.5 101.8 -18.4 -11.7 14.5 64 58 A A H 3> S+ 0 0 71 -2,-0.8 4,-2.3 1,-0.3 5,-0.2 0.859 88.5 53.3 -50.1 -44.5 -14.6 -11.9 14.8 65 59 A E H 3> S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.886 107.5 51.7 -61.9 -38.7 -14.5 -15.6 13.8 66 60 A S H <> S+ 0 0 23 -3,-0.6 4,-2.0 2,-0.2 -1,-0.2 0.908 109.1 49.6 -64.7 -43.8 -16.5 -14.9 10.6 67 61 A V H X S+ 0 0 13 -4,-1.9 4,-2.4 -7,-0.3 -2,-0.2 0.906 111.8 49.6 -60.9 -41.8 -14.2 -12.1 9.6 68 62 A L H X S+ 0 0 73 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.893 110.3 49.3 -62.5 -44.6 -11.2 -14.4 10.1 69 63 A E H X S+ 0 0 95 -4,-2.2 4,-2.7 2,-0.2 -1,-0.2 0.867 110.9 50.6 -64.1 -37.1 -12.7 -17.2 8.1 70 64 A A H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.925 109.6 49.6 -67.0 -43.6 -13.4 -14.8 5.3 71 65 A A H X S+ 0 0 4 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.928 113.0 48.9 -58.6 -43.7 -9.8 -13.5 5.3 72 66 A G H X S+ 0 0 23 -4,-2.3 4,-1.4 1,-0.2 -2,-0.2 0.919 108.4 52.3 -61.7 -45.8 -8.7 -17.1 5.2 73 67 A A H X S+ 0 0 21 -4,-2.7 4,-0.8 1,-0.2 -1,-0.2 0.873 109.4 50.5 -59.4 -41.1 -11.0 -18.0 2.3 74 68 A I H >X S+ 0 0 1 -4,-2.3 4,-2.8 1,-0.2 3,-1.1 0.943 108.3 51.1 -62.2 -48.5 -9.6 -15.0 0.4 75 69 A R H 3< S+ 0 0 67 -4,-2.2 -1,-0.2 1,-0.3 -2,-0.2 0.703 102.1 62.5 -64.1 -21.4 -6.0 -16.1 1.0 76 70 A E H 3< S+ 0 0 159 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.788 115.1 32.1 -70.0 -27.3 -6.9 -19.7 -0.3 77 71 A I H << S+ 0 0 27 -3,-1.1 2,-0.7 -4,-0.8 -2,-0.2 0.855 122.4 44.8 -94.9 -44.2 -7.7 -18.2 -3.7 78 72 A I < + 0 0 3 -4,-2.8 -1,-0.3 -5,-0.1 3,-0.1 -0.893 57.8 151.9-111.8 104.5 -5.3 -15.3 -4.0 79 73 A T + 0 0 94 -2,-0.7 -1,-0.1 -3,-0.2 -4,-0.1 0.559 67.2 51.3-107.0 -11.5 -1.8 -16.2 -2.9 80 74 A D S S+ 0 0 110 2,-0.1 -1,-0.1 1,-0.0 -2,-0.0 0.210 93.9 72.1-118.0 13.5 0.4 -13.8 -4.9 81 75 A K S S- 0 0 34 -3,-0.1 -31,-0.2 -68,-0.0 -68,-0.1 -0.999 84.5-107.5-132.0 132.6 -1.1 -10.4 -4.3 82 76 A P - 0 0 5 0, 0.0 -31,-2.9 0, 0.0 2,-0.5 -0.224 34.0-133.0 -55.8 142.7 -0.9 -8.3 -1.1 83 77 A L E -e 51 0B 2 -33,-0.2 34,-1.9 32,-0.1 35,-1.8 -0.929 15.5-161.3-107.2 122.5 -4.3 -8.1 0.8 84 78 A L E -ef 52 118B 0 -33,-3.0 -31,-3.3 -2,-0.5 2,-0.7 -0.908 9.7-147.2-104.6 122.0 -5.5 -4.7 2.0 85 79 A F E +ef 53 119B 2 33,-2.6 35,-2.2 -2,-0.5 2,-0.5 -0.837 23.4 176.8 -96.8 115.7 -8.1 -4.8 4.7 86 80 A T E -e 54 0B 0 -33,-2.5 -31,-1.5 -2,-0.7 2,-0.8 -0.930 21.5-178.2-130.4 111.3 -10.6 -1.9 4.3 87 81 A F - 0 0 1 33,-0.5 2,-0.6 -2,-0.5 -33,-0.1 -0.925 22.4-154.1 -98.0 106.4 -13.6 -1.2 6.4 88 82 A R - 0 0 9 -2,-0.8 8,-0.5 5,-0.1 7,-0.2 -0.770 21.2-125.1 -82.1 120.9 -15.0 2.0 4.8 89 83 A S > > - 0 0 19 -2,-0.6 5,-3.1 5,-0.1 3,-0.7 -0.268 11.1-119.5 -69.6 154.6 -17.0 3.8 7.5 90 84 A A G > 5S+ 0 0 48 6,-0.4 3,-2.1 1,-0.3 7,-0.1 0.931 115.4 60.7 -56.4 -43.9 -20.6 4.9 7.1 91 85 A K G 3 5S+ 0 0 144 1,-0.3 -1,-0.3 2,-0.1 6,-0.1 0.824 109.8 41.5 -51.8 -37.4 -19.4 8.5 7.6 92 86 A E G < 5S- 0 0 13 -3,-0.7 -1,-0.3 58,-0.1 -2,-0.2 -0.003 136.2 -76.7-105.7 27.8 -17.2 8.2 4.5 93 87 A G T < 5S+ 0 0 43 -3,-2.1 -3,-0.2 1,-0.2 -2,-0.1 0.544 80.1 150.3 97.1 10.2 -19.6 6.3 2.2 94 88 A G < - 0 0 15 -5,-3.1 -1,-0.2 2,-0.1 -5,-0.1 -0.256 54.7-116.0 -74.1 165.6 -19.3 2.7 3.6 95 89 A E S S+ 0 0 123 -7,-0.2 2,-0.3 1,-0.0 -1,-0.1 0.517 89.9 18.3 -82.6 -7.6 -22.1 0.2 3.5 96 90 A Q S S- 0 0 54 -8,-0.5 -6,-0.4 2,-0.0 2,-0.3 -0.984 75.6-109.7-156.0 165.2 -22.7 -0.1 7.3 97 91 A A + 0 0 75 -2,-0.3 2,-0.3 -8,-0.1 -8,-0.1 -0.756 28.4 171.7-105.6 143.1 -22.0 1.6 10.6 98 92 A L - 0 0 35 -2,-0.3 -8,-0.2 -36,-0.0 2,-0.1 -0.965 37.0-107.7-137.6 151.9 -19.7 0.7 13.4 99 93 A T > - 0 0 85 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.385 36.0-108.9 -72.4 160.9 -18.7 2.6 16.4 100 94 A T H > S+ 0 0 64 1,-0.2 4,-2.6 2,-0.2 5,-0.2 0.914 122.3 51.9 -55.3 -43.5 -15.2 4.0 16.4 101 95 A G H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.887 109.8 47.4 -62.0 -42.1 -14.3 1.4 19.1 102 96 A Q H > S+ 0 0 84 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.902 112.4 51.3 -64.9 -41.0 -15.7 -1.4 17.0 103 97 A Y H X S+ 0 0 9 -4,-2.7 4,-2.1 2,-0.2 -2,-0.2 0.904 111.0 46.6 -62.2 -43.1 -13.8 -0.1 14.0 104 98 A I H X S+ 0 0 12 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.933 113.8 48.1 -67.7 -44.6 -10.5 0.1 15.8 105 99 A D H X S+ 0 0 107 -4,-2.3 4,-2.4 2,-0.2 -2,-0.2 0.880 109.3 54.5 -60.8 -41.1 -11.0 -3.4 17.3 106 100 A L H X S+ 0 0 17 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.932 110.9 44.9 -58.1 -48.0 -11.8 -4.8 13.9 107 101 A N H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.855 111.4 51.9 -66.4 -37.1 -8.6 -3.4 12.4 108 102 A R H X S+ 0 0 86 -4,-2.2 4,-2.6 2,-0.2 -1,-0.2 0.903 109.0 51.1 -65.3 -40.7 -6.5 -4.6 15.3 109 103 A A H X S+ 0 0 43 -4,-2.4 4,-1.5 2,-0.2 -2,-0.2 0.883 108.8 52.1 -63.5 -36.7 -8.0 -8.1 14.8 110 104 A A H X S+ 0 0 7 -4,-1.8 4,-0.7 2,-0.2 6,-0.5 0.935 109.1 49.5 -63.4 -45.5 -7.1 -7.9 11.1 111 105 A V H >< S+ 0 0 4 -4,-2.3 3,-1.0 1,-0.2 -2,-0.2 0.946 112.0 48.9 -57.8 -46.8 -3.5 -7.0 12.1 112 106 A D H 3< S+ 0 0 88 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.734 94.6 73.9 -65.2 -27.0 -3.4 -10.0 14.5 113 107 A S H 3< S- 0 0 34 -4,-1.5 -1,-0.2 -3,-0.3 -2,-0.2 0.810 88.5-143.4 -58.9 -32.4 -4.8 -12.5 12.0 114 108 A G S << S+ 0 0 64 -3,-1.0 -1,-0.1 -4,-0.7 -2,-0.1 0.489 78.8 99.1 78.0 5.0 -1.4 -12.5 10.1 115 109 A L + 0 0 49 -5,-0.5 2,-0.4 1,-0.0 -32,-0.1 0.497 66.2 68.8-100.0 -10.4 -3.5 -12.8 6.9 116 110 A V - 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