==== 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 LYASE 20-FEB-04 1SFL . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS SUBSP. AUREUS; . AUTHOR C.E.NICHOLS,M.LOCKYER,A.R.HAWKINS,D.K.STAMMERS . 463 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20623.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 349 75.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 90 19.4 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 . 36 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 145 31.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.3 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 0 2 0 0 2 2 3 1 2 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 0 4 4 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 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 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 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 H 0 0 194 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 170.9 117.2 -3.5 -109.5 2 4 A V - 0 0 11 227,-0.1 2,-0.5 204,-0.1 204,-0.2 -0.646 360.0-144.5 -83.4 129.8 114.3 -5.9 -110.3 3 5 A E E -a 206 0A 41 202,-2.8 204,-2.1 -2,-0.4 2,-0.5 -0.809 16.2-132.5 -93.8 126.3 115.2 -9.1 -112.2 4 6 A V E -a 207 0A 0 -2,-0.5 24,-2.1 202,-0.2 25,-1.9 -0.670 18.9-151.9 -83.0 125.4 112.4 -10.2 -114.5 5 7 A V E -ab 208 29A 0 202,-3.7 204,-3.5 -2,-0.5 2,-0.6 -0.817 5.9-159.7-101.2 135.7 111.5 -13.9 -114.3 6 8 A A E -ab 209 30A 2 23,-2.1 25,-2.1 -2,-0.4 2,-0.5 -0.968 14.5-150.7-112.6 116.8 110.2 -15.9 -117.2 7 9 A T E + b 0 31A 23 202,-2.0 204,-0.4 -2,-0.6 2,-0.3 -0.801 17.6 178.6 -96.9 128.4 108.4 -19.0 -116.0 8 10 A I E - b 0 32A 7 23,-2.6 25,-2.3 -2,-0.5 -2,-0.0 -0.909 20.3-171.3-126.1 154.0 108.3 -22.1 -118.3 9 11 A T + 0 0 51 -2,-0.3 25,-0.1 23,-0.2 23,-0.1 -0.613 25.8 166.6-144.6 73.7 106.8 -25.6 -117.9 10 12 A P - 0 0 26 0, 0.0 2,-0.1 0, 0.0 26,-0.0 0.368 33.8-121.3 -69.6-155.4 108.1 -27.7 -120.9 11 13 A Q 0 0 110 1,-0.3 23,-0.0 26,-0.0 26,-0.0 -0.481 360.0 360.0-161.5 81.3 107.9 -31.5 -121.4 12 14 A L 0 0 104 -2,-0.1 -1,-0.3 32,-0.0 25,-0.0 -0.181 360.0 360.0 45.6 360.0 111.2 -33.3 -121.9 13 ! 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 14 18 A E > 0 0 182 0, 0.0 4,-1.6 0, 0.0 5,-0.2 0.000 360.0 360.0 360.0 -13.9 111.7 -26.0 -129.7 15 19 A T H > + 0 0 106 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.815 360.0 49.4 -61.9 -26.9 108.8 -23.6 -130.5 16 20 A L H > S+ 0 0 40 2,-0.2 4,-2.3 1,-0.2 5,-0.3 0.882 101.6 60.8 -76.3 -41.9 109.5 -22.5 -126.9 17 21 A I H > S+ 0 0 58 1,-0.2 4,-1.4 2,-0.2 -2,-0.2 0.828 108.8 45.4 -53.9 -34.0 113.2 -22.2 -127.5 18 22 A Q H X S+ 0 0 142 -4,-1.6 4,-1.6 2,-0.2 -1,-0.2 0.899 110.2 50.9 -79.4 -41.7 112.3 -19.6 -130.2 19 23 A K H X S+ 0 0 82 -4,-1.5 4,-1.0 1,-0.2 -2,-0.2 0.783 112.0 48.8 -67.6 -27.0 109.8 -17.6 -128.1 20 24 A I H < S+ 0 0 23 -4,-2.3 3,-0.2 2,-0.2 -1,-0.2 0.903 109.6 50.0 -78.5 -41.4 112.3 -17.3 -125.3 21 25 A N H >< S+ 0 0 102 -4,-1.4 3,-0.7 -5,-0.3 -2,-0.2 0.813 106.4 59.0 -65.8 -27.0 115.1 -16.2 -127.5 22 26 A H H 3< S+ 0 0 141 -4,-1.6 3,-0.3 1,-0.2 -1,-0.2 0.896 114.7 34.0 -66.4 -40.5 112.6 -13.6 -128.9 23 27 A R T >X S+ 0 0 38 -4,-1.0 3,-2.2 -3,-0.2 4,-0.6 0.177 82.4 122.0-100.8 17.0 112.2 -12.1 -125.4 24 28 A I T <4 + 0 0 41 -3,-0.7 3,-0.4 1,-0.3 -1,-0.2 0.734 69.1 59.4 -51.5 -27.3 115.8 -12.8 -124.4 25 29 A D T 34 S+ 0 0 148 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.700 105.8 47.1 -77.8 -18.4 116.3 -9.1 -123.7 26 30 A A T <4 S+ 0 0 7 -3,-2.2 2,-0.6 1,-0.0 -1,-0.2 0.451 95.1 92.3 -98.9 -3.2 113.5 -9.0 -121.1 27 31 A I < + 0 0 5 -4,-0.6 -22,-0.2 -3,-0.4 3,-0.1 -0.839 30.5 156.8-102.5 116.5 114.7 -12.1 -119.3 28 32 A D S S+ 0 0 44 -24,-2.1 30,-2.5 -2,-0.6 2,-0.4 0.643 80.2 24.7-101.2 -27.1 117.1 -11.8 -116.3 29 33 A V E -bc 5 58A 0 -25,-1.9 -23,-2.1 28,-0.2 2,-0.7 -0.999 65.8-153.3-140.6 137.0 116.0 -15.2 -114.9 30 34 A L E -bc 6 59A 3 28,-2.4 30,-1.6 -2,-0.4 2,-0.7 -0.905 16.1-152.9-112.8 102.6 114.5 -18.2 -116.6 31 35 A E E -bc 7 60A 2 -25,-2.1 -23,-2.6 -2,-0.7 2,-0.9 -0.667 5.8-161.2 -79.9 116.4 112.5 -20.1 -114.1 32 36 A L E -bc 8 61A 0 28,-4.1 30,-2.9 -2,-0.7 2,-0.3 -0.853 5.1-161.3-101.0 101.4 112.4 -23.8 -115.1 33 37 A R E + c 0 62A 28 -25,-2.3 30,-0.2 -2,-0.9 28,-0.0 -0.655 15.5 173.7 -80.0 136.7 109.4 -25.4 -113.4 34 38 A I > + 0 0 0 28,-2.6 3,-1.9 -2,-0.3 29,-0.2 0.505 54.4 94.5-121.6 -10.2 109.8 -29.2 -113.3 35 39 A D T 3 S+ 0 0 4 27,-0.8 38,-0.2 1,-0.3 28,-0.1 0.558 73.7 73.6 -60.8 -6.6 106.9 -30.3 -111.1 36 40 A Q T 3 S+ 0 0 19 36,-0.1 2,-0.4 35,-0.1 -1,-0.3 0.326 84.3 85.9 -89.0 8.3 104.9 -30.7 -114.3 37 41 A F S X S- 0 0 9 -3,-1.9 3,-0.6 -26,-0.0 2,-0.4 -0.940 80.2-125.3-114.2 131.7 106.9 -33.9 -115.0 38 42 A E T 3 S- 0 0 127 -2,-0.4 -2,-0.1 1,-0.3 34,-0.0 -0.583 91.4 -2.2 -75.8 125.4 106.1 -37.4 -113.6 39 43 A N T 3 S- 0 0 129 -2,-0.4 2,-0.3 1,-0.2 -1,-0.3 0.988 85.7-158.1 57.5 65.4 109.0 -38.9 -111.8 40 44 A V < - 0 0 9 -3,-0.6 2,-0.4 4,-0.1 -1,-0.2 -0.595 6.2-162.5 -77.7 132.0 111.5 -36.1 -112.4 41 45 A T > - 0 0 59 -2,-0.3 4,-2.1 1,-0.1 3,-0.5 -0.895 29.9-123.2-114.3 146.3 115.1 -37.1 -112.0 42 46 A V H > S+ 0 0 26 -2,-0.4 4,-1.9 1,-0.2 5,-0.1 0.737 114.4 60.8 -57.8 -21.8 117.9 -34.7 -111.6 43 47 A D H > S+ 0 0 117 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.920 103.4 45.3 -72.1 -46.6 119.3 -36.3 -114.7 44 48 A Q H > S+ 0 0 68 -3,-0.5 4,-2.2 2,-0.2 -2,-0.2 0.893 111.3 55.6 -63.2 -38.9 116.4 -35.3 -116.9 45 49 A V H X S+ 0 0 2 -4,-2.1 4,-2.4 1,-0.2 -2,-0.2 0.933 107.5 48.0 -58.0 -47.5 116.6 -31.9 -115.4 46 50 A A H X S+ 0 0 29 -4,-1.9 4,-2.0 1,-0.2 -1,-0.2 0.874 108.5 55.9 -61.4 -37.8 120.2 -31.7 -116.5 47 51 A E H X S+ 0 0 111 -4,-1.9 4,-1.0 1,-0.2 -1,-0.2 0.910 110.4 44.0 -59.9 -46.4 119.2 -32.8 -120.0 48 52 A M H X S+ 0 0 13 -4,-2.2 4,-0.8 2,-0.2 3,-0.4 0.923 110.2 54.3 -65.6 -48.4 116.7 -30.0 -120.4 49 53 A I H >X S+ 0 0 3 -4,-2.4 4,-2.8 1,-0.2 3,-1.0 0.887 107.3 50.6 -54.1 -44.9 119.0 -27.3 -119.0 50 54 A T H 3< S+ 0 0 96 -4,-2.0 -1,-0.2 1,-0.3 -2,-0.2 0.813 107.0 55.8 -65.0 -29.3 121.8 -28.2 -121.5 51 55 A K H 3< S+ 0 0 137 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.637 117.4 34.7 -77.4 -15.9 119.2 -27.9 -124.2 52 56 A L H << 0 0 57 -3,-1.0 -2,-0.2 -4,-0.8 -3,-0.1 0.852 360.0 360.0 -98.5 -62.2 118.3 -24.4 -123.2 53 57 A K < 0 0 145 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.1 0.896 360.0 360.0 -56.0 360.0 121.6 -22.9 -122.0 54 ! 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 55 61 A D 0 0 163 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 0.000 360.0 360.0 360.0 48.0 124.2 -17.1 -121.4 56 62 A S + 0 0 80 1,-0.1 2,-0.3 2,-0.1 0, 0.0 0.265 360.0 45.1-120.2 8.0 122.3 -13.9 -120.7 57 63 A F S S- 0 0 47 -27,-0.0 -28,-0.2 -28,-0.0 -29,-0.1 -0.993 79.8-107.1-151.0 154.7 120.2 -15.0 -117.8 58 64 A K E -c 29 0A 41 -30,-2.5 -28,-2.4 -2,-0.3 2,-0.6 -0.378 33.0-126.0 -75.7 160.7 120.3 -17.0 -114.5 59 65 A L E -c 30 0A 8 -30,-0.2 34,-2.5 32,-0.2 35,-2.4 -0.935 23.8-171.9-116.5 111.5 118.7 -20.4 -114.4 60 66 A L E -cd 31 94A 0 -30,-1.6 -28,-4.1 -2,-0.6 2,-0.6 -0.873 8.3-156.3-101.0 130.2 116.2 -21.0 -111.6 61 67 A V E -cd 32 95A 1 33,-2.2 35,-1.8 -2,-0.5 2,-0.5 -0.944 13.5-171.3-110.3 123.5 114.9 -24.5 -111.2 62 68 A T E -c 33 0A 0 -30,-2.9 -28,-2.6 -2,-0.6 -27,-0.8 -0.955 19.0-175.2-124.8 125.7 111.5 -24.8 -109.5 63 69 A Y - 0 0 3 33,-0.5 2,-0.7 -2,-0.5 35,-0.2 -0.925 16.5-166.1-114.3 100.9 109.7 -27.8 -108.2 64 70 A R - 0 0 4 -2,-0.7 8,-2.0 5,-0.1 7,-1.1 -0.824 14.2-138.0 -94.7 115.0 106.3 -26.6 -107.0 65 71 A T B > > -i 72 0B 17 -2,-0.7 5,-2.1 5,-0.2 3,-0.7 -0.389 22.0-112.6 -70.8 147.5 104.5 -29.2 -104.9 66 72 A K G > 5S+ 0 0 104 6,-2.4 3,-1.7 1,-0.3 -1,-0.1 0.870 116.1 63.1 -43.8 -47.9 100.7 -29.8 -105.4 67 73 A L G 3 5S+ 0 0 119 5,-0.3 2,-0.5 1,-0.3 -1,-0.3 0.917 104.7 44.8 -45.2 -55.0 100.2 -28.4 -102.0 68 74 A Q G < 5S- 0 0 6 -3,-0.7 -1,-0.3 1,-0.1 -2,-0.2 -0.129 134.5 -78.8 -90.3 40.9 101.5 -25.0 -102.9 69 75 A G T < 5S+ 0 0 37 -3,-1.7 -3,-0.2 -2,-0.5 -2,-0.1 0.404 100.7 104.0 85.7 -2.7 99.7 -24.6 -106.3 70 76 A G S - 0 0 84 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.278 36.1-113.6 -64.6 162.3 106.9 -37.3 -100.8 76 82 A N H > S+ 0 0 80 2,-0.2 4,-2.4 1,-0.2 -1,-0.1 0.851 120.9 50.8 -66.7 -30.2 108.3 -34.5 -98.6 77 83 A D H > S+ 0 0 89 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.914 112.3 41.5 -70.8 -49.3 111.3 -36.8 -98.4 78 84 A S H > S+ 0 0 46 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.777 116.4 52.9 -70.9 -27.0 111.8 -37.4 -102.1 79 85 A Y H X S+ 0 0 8 -4,-1.9 4,-2.2 2,-0.2 -2,-0.2 0.950 110.9 43.9 -71.3 -52.6 111.0 -33.7 -102.7 80 86 A L H X S+ 0 0 4 -4,-2.4 4,-1.0 1,-0.2 -2,-0.2 0.734 116.4 49.2 -65.1 -22.9 113.6 -32.4 -100.2 81 87 A N H X S+ 0 0 88 -4,-1.2 4,-2.0 2,-0.2 -1,-0.2 0.794 107.2 54.2 -84.8 -30.8 116.1 -35.0 -101.6 82 88 A L H X S+ 0 0 8 -4,-1.6 4,-1.0 1,-0.2 -2,-0.2 0.914 110.0 47.9 -65.7 -42.4 115.3 -33.9 -105.2 83 89 A I H < S+ 0 0 1 -4,-2.2 4,-0.5 1,-0.2 -1,-0.2 0.848 109.9 51.6 -66.4 -36.4 116.2 -30.3 -104.2 84 90 A S H >< S+ 0 0 25 -4,-1.0 3,-0.9 1,-0.2 -1,-0.2 0.898 109.9 50.1 -67.9 -40.8 119.4 -31.4 -102.5 85 91 A D H >< S+ 0 0 73 -4,-2.0 3,-1.4 1,-0.2 4,-0.3 0.683 94.8 71.1 -71.4 -21.5 120.5 -33.3 -105.6 86 92 A L G >< S+ 0 0 1 -4,-1.0 3,-1.5 1,-0.3 -1,-0.2 0.742 81.5 76.1 -67.4 -21.8 119.8 -30.3 -107.9 87 93 A A G < S+ 0 0 1 -3,-0.9 -1,-0.3 -4,-0.5 -2,-0.2 0.701 84.7 64.4 -61.7 -20.1 122.9 -28.7 -106.4 88 94 A N G < S+ 0 0 88 -3,-1.4 2,-0.9 -4,-0.1 -1,-0.3 0.718 78.1 94.0 -77.9 -21.0 125.1 -31.0 -108.5 89 95 A I X - 0 0 19 -3,-1.5 3,-1.6 -4,-0.3 -1,-0.0 -0.637 62.0-161.0 -78.9 108.1 123.9 -29.5 -111.8 90 96 A N T 3 S+ 0 0 147 -2,-0.9 -1,-0.2 1,-0.3 -4,-0.0 0.801 85.1 64.3 -57.3 -33.2 126.4 -26.8 -112.7 91 97 A G T 3 S+ 0 0 15 -3,-0.1 2,-0.4 -33,-0.0 -1,-0.3 0.656 84.0 91.5 -68.0 -17.2 124.0 -25.1 -115.1 92 98 A I < + 0 0 0 -3,-1.6 -32,-0.2 -6,-0.2 3,-0.1 -0.655 45.4 174.5 -82.7 131.4 121.6 -24.2 -112.3 93 99 A D + 0 0 61 -34,-2.5 28,-2.8 -2,-0.4 2,-0.4 0.724 66.6 28.8-105.6 -31.1 122.1 -20.8 -110.7 94 100 A M E -de 60 121A 0 -35,-2.4 -33,-2.2 26,-0.2 2,-0.4 -0.978 61.2-162.0-135.4 145.7 119.1 -20.6 -108.4 95 101 A I E -de 61 122A 0 26,-2.4 28,-2.7 -2,-0.4 2,-0.5 -0.996 13.0-141.8-130.9 134.2 117.0 -23.2 -106.6 96 102 A D E - e 0 123A 1 -35,-1.8 -33,-0.5 -2,-0.4 2,-0.5 -0.837 19.1-175.7 -96.0 122.7 113.5 -22.7 -105.1 97 103 A I E - e 0 124A 0 26,-2.4 28,-2.1 -2,-0.5 2,-0.1 -0.986 21.9-127.4-121.4 125.3 112.9 -24.6 -101.7 98 104 A E E - e 0 125A 5 -2,-0.5 2,-0.3 26,-0.2 28,-0.2 -0.393 19.0-157.3 -75.8 148.1 109.4 -24.4 -100.2 99 105 A W + 0 0 9 26,-2.6 28,-0.2 -2,-0.1 2,-0.2 -0.894 18.8 161.0-123.0 152.4 108.6 -23.4 -96.6 100 106 A Q > - 0 0 41 -2,-0.3 3,-3.2 26,-0.1 26,-0.0 -0.717 50.2-108.1-173.4 116.8 105.6 -24.1 -94.3 101 107 A A T 3 S+ 0 0 82 1,-0.3 4,-0.1 -2,-0.2 -2,-0.0 0.503 114.0 57.8 -21.3 -28.4 105.6 -23.8 -90.5 102 108 A D T 3 S+ 0 0 127 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.754 80.2 113.6 -85.2 -23.0 105.6 -27.6 -90.0 103 109 A I S < S- 0 0 18 -3,-3.2 2,-1.0 1,-0.2 3,-0.1 0.143 81.9 -92.9 -46.7 160.9 108.8 -28.4 -91.8 104 110 A D > - 0 0 92 1,-0.2 4,-2.6 2,-0.1 5,-0.2 -0.699 36.0-159.6 -80.8 103.1 111.9 -29.8 -90.1 105 111 A I H > S+ 0 0 106 -2,-1.0 4,-2.5 1,-0.2 5,-0.2 0.908 88.2 44.1 -50.4 -51.1 113.9 -26.6 -89.3 106 112 A E H > S+ 0 0 163 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.846 113.0 50.2 -67.6 -35.1 117.3 -28.3 -89.0 107 113 A K H > S+ 0 0 52 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.889 113.1 47.7 -69.4 -38.4 116.8 -30.6 -92.0 108 114 A H H X S+ 0 0 1 -4,-2.6 4,-2.8 2,-0.2 -2,-0.2 0.921 111.8 48.7 -66.2 -46.1 115.9 -27.5 -94.1 109 115 A Q H X S+ 0 0 64 -4,-2.5 4,-2.4 -5,-0.2 5,-0.2 0.853 109.4 54.5 -61.7 -35.5 118.9 -25.5 -92.8 110 116 A R H X S+ 0 0 204 -4,-1.9 4,-1.3 -5,-0.2 -1,-0.2 0.891 112.6 42.7 -65.2 -39.1 121.0 -28.6 -93.6 111 117 A I H X S+ 0 0 12 -4,-1.7 4,-2.1 2,-0.2 -2,-0.2 0.859 113.0 51.0 -77.1 -37.0 119.7 -28.5 -97.2 112 118 A I H X S+ 0 0 0 -4,-2.8 4,-2.2 2,-0.2 5,-0.2 0.962 111.1 47.1 -66.0 -51.0 120.0 -24.7 -97.6 113 119 A T H X S+ 0 0 57 -4,-2.4 4,-1.3 1,-0.2 -1,-0.2 0.900 110.4 56.5 -56.5 -39.4 123.6 -24.5 -96.4 114 120 A H H >X S+ 0 0 39 -4,-1.3 4,-1.0 -5,-0.2 3,-0.6 0.934 107.7 46.0 -54.8 -52.8 124.3 -27.5 -98.7 115 121 A L H 3<>S+ 0 0 0 -4,-2.1 5,-2.0 1,-0.2 3,-0.4 0.861 110.9 52.2 -60.8 -39.3 123.0 -25.6 -101.8 116 122 A Q H ><5S+ 0 0 53 -4,-2.2 3,-1.0 1,-0.2 -1,-0.2 0.719 102.6 59.9 -71.7 -20.0 124.9 -22.5 -100.8 117 123 A Q H <<5S+ 0 0 135 -4,-1.3 -1,-0.2 -3,-0.6 -2,-0.2 0.775 104.6 49.9 -75.3 -27.5 128.1 -24.6 -100.5 118 124 A Y T 3<5S- 0 0 105 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.113 125.0-110.5 -94.1 18.0 127.6 -25.5 -104.2 119 125 A N T < 5 + 0 0 142 -3,-1.0 2,-0.4 1,-0.2 -3,-0.2 0.862 67.0 148.6 53.9 44.9 127.2 -21.8 -104.9 120 126 A K < - 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