==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 25-AUG-04 1XAG . COMPND 2 MOLECULE: 3-DEHYDROQUINATE SYNTHASE; . SOURCE 2 ORGANISM_SCIENTIFIC: STAPHYLOCOCCUS AUREUS; . AUTHOR C.E.NICHOLS,J.REN,K.LESLIE,B.DHALIWAL,M.LOCKYER,I.CHARLES, . 353 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15209.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 274 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 19 5.4 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 . 27 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 16.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 133 37.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.8 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 1 0 1 1 2 0 0 2 2 2 0 0 0 1 1 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 1 0 1 1 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 1 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 2 0 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 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 1 A M 0 0 88 0, 0.0 15,-3.2 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 116.8 41.3 42.7 -26.4 2 2 A K E +A 15 0A 115 13,-0.2 13,-0.2 11,-0.0 2,-0.2 -0.919 360.0 173.3-109.0 113.2 42.9 41.7 -23.1 3 3 A L E -A 14 0A 36 11,-2.6 11,-3.0 -2,-0.6 2,-0.3 -0.532 6.8-169.7-106.7 177.2 41.6 43.5 -20.0 4 4 A Q E -A 13 0A 107 9,-0.3 7,-0.0 -2,-0.2 -2,-0.0 -0.908 25.8-105.0-171.5 142.3 42.4 42.9 -16.4 5 5 A T - 0 0 0 7,-1.8 6,-0.1 -2,-0.3 218,-0.1 -0.198 22.2-153.3 -62.1 159.6 41.4 43.8 -12.8 6 6 A T + 0 0 100 4,-0.1 -1,-0.1 5,-0.1 4,-0.1 -0.184 37.0 144.3-132.5 42.3 43.6 46.2 -10.9 7 7 A Y S S- 0 0 18 2,-0.2 4,-0.1 1,-0.1 220,-0.0 -0.281 70.6 -93.3 -74.3 167.0 43.0 45.4 -7.3 8 8 A P S S- 0 0 140 0, 0.0 2,-0.2 0, 0.0 3,-0.1 0.870 101.5 -24.3 -48.3 -39.7 45.9 45.5 -4.7 9 9 A S S S+ 0 0 69 1,-0.2 -2,-0.2 0, 0.0 -3,-0.0 -0.868 111.1 60.4-156.3-172.1 46.4 41.8 -5.4 10 10 A N + 0 0 127 -2,-0.2 2,-0.2 1,-0.1 -1,-0.2 0.909 68.3 170.0 43.7 61.2 44.8 38.6 -6.6 11 11 A N - 0 0 70 -4,-0.1 -1,-0.1 -3,-0.1 -5,-0.1 -0.628 21.1-151.1-100.3 157.9 43.9 39.9 -10.0 12 12 A Y - 0 0 5 -2,-0.2 -7,-1.8 144,-0.0 2,-0.2 -0.946 14.5-120.0-129.7 151.1 42.5 38.1 -13.1 13 13 A P E -A 4 0A 18 0, 0.0 144,-2.2 0, 0.0 2,-0.5 -0.583 13.2-152.1 -87.5 150.2 42.8 38.6 -16.9 14 14 A I E -Ab 3 157A 0 -11,-3.0 -11,-2.6 -2,-0.2 2,-0.8 -0.834 10.2-166.0-125.6 92.5 39.8 39.1 -19.1 15 15 A Y E +Ab 2 158A 32 142,-2.0 144,-3.3 -2,-0.5 2,-0.6 -0.702 11.0 176.4 -81.2 108.5 40.5 37.8 -22.6 16 16 A V E + b 0 159A 7 -15,-3.2 2,-0.3 -2,-0.8 144,-0.2 -0.922 30.0 101.5-118.3 105.7 37.9 39.1 -25.0 17 17 A E E > S- b 0 160A 50 142,-2.1 3,-1.6 -2,-0.6 144,-0.9 -0.974 75.3 -74.2-171.6 163.6 38.4 38.3 -28.6 18 18 A H T 3 S+ 0 0 82 -2,-0.3 142,-0.1 1,-0.3 -2,-0.0 -0.546 119.2 14.1 -71.3 128.1 37.3 35.9 -31.4 19 19 A G T > S+ 0 0 20 -2,-0.3 3,-1.9 1,-0.1 -1,-0.3 0.553 77.1 147.4 84.9 9.2 38.8 32.5 -30.9 20 20 A A G X + 0 0 0 -3,-1.6 3,-2.3 1,-0.3 4,-0.3 0.638 49.6 91.7 -52.1 -14.5 39.8 33.3 -27.3 21 21 A I G > + 0 0 66 1,-0.3 3,-1.0 2,-0.2 4,-0.3 0.654 68.3 77.7 -57.1 -14.0 39.1 29.6 -26.6 22 22 A K G X S+ 0 0 137 -3,-1.9 3,-0.6 1,-0.2 4,-0.4 0.722 81.0 65.8 -69.7 -21.4 42.8 29.1 -27.3 23 23 A Y G <> S+ 0 0 53 -3,-2.3 4,-0.9 1,-0.2 -1,-0.2 0.649 80.8 78.4 -77.1 -14.7 43.8 30.4 -23.9 24 24 A I H <> S+ 0 0 17 -3,-1.0 4,-2.4 -4,-0.3 5,-0.2 0.863 79.9 71.1 -62.4 -35.8 42.2 27.5 -22.0 25 25 A G H <> S+ 0 0 44 -3,-0.6 4,-1.4 -4,-0.3 -1,-0.2 0.917 95.3 48.2 -45.0 -62.5 45.1 25.2 -22.8 26 26 A T H > S+ 0 0 97 -4,-0.4 4,-0.6 1,-0.2 3,-0.4 0.888 113.6 48.4 -47.9 -48.5 47.7 26.8 -20.5 27 27 A Y H >X S+ 0 0 44 -4,-0.9 3,-1.9 1,-0.2 4,-0.8 0.933 105.6 55.3 -61.1 -49.6 45.3 26.8 -17.6 28 28 A L H 3< S+ 0 0 23 -4,-2.4 3,-0.4 1,-0.3 -1,-0.2 0.789 105.9 54.6 -54.6 -29.8 44.1 23.2 -17.9 29 29 A N H 3< S+ 0 0 143 -4,-1.4 -1,-0.3 -3,-0.4 -2,-0.2 0.660 101.9 58.8 -79.3 -17.2 47.7 22.1 -17.7 30 30 A Q H << S+ 0 0 134 -3,-1.9 2,-0.2 -4,-0.6 -1,-0.2 0.633 93.5 78.3 -87.7 -15.8 48.3 24.0 -14.4 31 31 A F S < S- 0 0 18 -4,-0.8 61,-0.2 -3,-0.4 3,-0.1 -0.637 72.3-136.1-101.0 154.9 45.6 22.2 -12.3 32 32 A D S S- 0 0 73 59,-2.7 2,-0.3 1,-0.3 60,-0.2 0.970 94.0 -4.5 -64.6 -54.9 45.6 18.8 -10.6 33 33 A Q - 0 0 32 58,-0.5 60,-1.1 56,-0.1 2,-0.3 -0.908 67.3-155.2-135.2 161.8 42.1 18.2 -11.9 34 34 A S E -cd 59 93A 0 24,-2.9 26,-2.9 -2,-0.3 2,-0.5 -0.998 2.8-156.2-141.6 139.8 39.5 20.3 -13.9 35 35 A F E -cd 60 94A 0 58,-2.6 60,-2.2 -2,-0.3 2,-1.0 -0.960 7.9-152.9-122.7 112.8 35.7 20.0 -14.0 36 36 A L E -cd 61 95A 5 24,-3.8 26,-3.4 -2,-0.5 2,-0.9 -0.742 10.0-165.3 -84.6 101.0 34.0 21.4 -17.1 37 37 A L E -cd 62 96A 0 58,-2.0 60,-1.9 -2,-1.0 2,-0.4 -0.806 19.6-179.7 -89.8 108.2 30.5 22.4 -15.9 38 38 A I E -cd 63 97A 3 24,-1.9 26,-2.2 -2,-0.9 60,-0.2 -0.908 30.9-104.7-120.3 142.8 28.6 22.8 -19.1 39 39 A D E > -c 64 0A 17 58,-1.3 4,-2.9 -2,-0.4 5,-0.2 -0.260 29.4-122.8 -58.0 137.5 25.1 23.8 -19.9 40 40 A E H > S+ 0 0 89 24,-1.6 4,-1.0 1,-0.2 -1,-0.1 0.888 113.5 34.3 -48.6 -48.3 22.8 20.9 -21.0 41 41 A Y H >> S+ 0 0 126 2,-0.2 4,-2.0 1,-0.2 3,-0.5 0.928 115.3 54.9 -75.3 -48.5 22.0 22.7 -24.3 42 42 A V H 3> S+ 0 0 14 1,-0.3 4,-2.2 2,-0.2 -2,-0.2 0.844 103.6 60.4 -53.6 -32.3 25.4 24.3 -24.7 43 43 A N H 3X S+ 0 0 14 -4,-2.9 4,-2.6 2,-0.2 -1,-0.3 0.929 103.4 48.3 -61.6 -47.1 26.7 20.7 -24.4 44 44 A Q H << S+ 0 0 146 -4,-1.0 4,-0.3 -3,-0.5 -2,-0.2 0.953 112.3 48.7 -58.7 -50.8 24.7 19.6 -27.5 45 45 A Y H < S+ 0 0 147 -4,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.846 130.9 16.2 -61.0 -35.4 25.9 22.6 -29.6 46 46 A F H X S+ 0 0 34 -4,-2.2 4,-0.7 -5,-0.2 3,-0.5 0.353 80.6 115.9-125.8 10.6 29.6 22.1 -28.7 47 47 A A H >X S+ 0 0 19 -4,-2.6 3,-2.1 1,-0.2 4,-1.2 0.891 76.4 63.3 -43.8 -49.3 30.2 18.6 -27.2 48 48 A N H >> S+ 0 0 128 -4,-0.3 3,-1.4 1,-0.3 4,-0.5 0.898 96.7 54.6 -40.4 -61.4 32.5 17.8 -30.1 49 49 A K H 34 S+ 0 0 162 -3,-0.5 4,-0.4 1,-0.3 -1,-0.3 0.678 112.8 45.1 -50.9 -21.5 35.0 20.5 -29.4 50 50 A F H X S+ 0 0 109 -4,-0.5 3,-1.5 1,-0.2 4,-0.6 0.978 108.8 42.5 -74.7 -61.0 39.4 15.8 -27.0 53 53 A I T 34 S+ 0 0 30 -4,-0.4 3,-0.3 1,-0.3 -2,-0.2 0.783 107.0 66.5 -57.5 -26.5 40.3 17.6 -23.8 54 54 A L T 3< S+ 0 0 23 -4,-2.0 -1,-0.3 1,-0.2 -2,-0.1 0.068 88.5 71.3 -82.8 24.6 38.0 15.1 -22.0 55 55 A S T <4 S+ 0 0 79 -3,-1.5 2,-1.1 1,-0.2 -1,-0.2 0.790 82.5 64.2-102.5 -52.5 40.5 12.4 -23.0 56 56 A Y S >< S- 0 0 165 -4,-0.6 2,-1.2 -3,-0.3 3,-0.7 -0.668 92.8-147.6 -69.3 107.1 43.3 13.3 -20.7 57 57 A E T 3 S+ 0 0 114 -2,-1.1 3,-0.1 1,-0.2 -1,-0.1 -0.546 81.2 84.5 -99.4 81.4 41.1 12.5 -17.7 58 58 A N T 3 S+ 0 0 54 -2,-1.2 -24,-2.9 -24,-0.0 2,-0.5 -0.132 89.3 79.1-139.2 1.7 42.0 14.7 -14.8 59 59 A V E < S-c 34 0A 5 -3,-0.7 2,-0.3 -26,-0.2 -24,-0.2 -0.983 71.0-178.3-117.2 118.7 39.6 16.8 -16.9 60 60 A H E -c 35 0A 24 -26,-2.9 -24,-3.8 -2,-0.5 2,-0.4 -0.895 22.7-128.2-125.7 155.0 35.9 15.8 -16.4 61 61 A K E -c 36 0A 53 -2,-0.3 2,-0.5 -26,-0.2 -24,-0.2 -0.824 15.6-171.8-102.6 136.9 32.6 16.9 -17.8 62 62 A V E -c 37 0A 8 -26,-3.4 -24,-1.9 -2,-0.4 2,-0.5 -0.913 10.9-157.3-128.9 101.4 29.7 17.9 -15.6 63 63 A I E -c 38 0A 82 -2,-0.5 -24,-0.2 -26,-0.2 -26,-0.1 -0.693 17.9-176.4 -81.8 124.1 26.5 18.4 -17.5 64 64 A I E -c 39 0A 3 -26,-2.2 -24,-1.6 -2,-0.5 6,-0.1 -0.744 34.8 -78.5-118.2 165.2 24.1 20.7 -15.6 65 65 A P - 0 0 28 0, 0.0 5,-0.3 0, 0.0 2,-0.2 -0.246 54.6-108.2 -58.4 149.9 20.5 21.9 -16.3 66 66 A A S > S- 0 0 3 -27,-0.2 3,-1.1 3,-0.1 4,-0.1 -0.572 73.3 -17.2 -84.1 146.1 20.2 24.8 -18.8 67 67 A G G > S- 0 0 31 1,-0.2 3,-2.3 -2,-0.2 4,-0.3 -0.131 127.9 -12.0 61.3-158.7 19.4 28.3 -17.6 68 68 A E G > S+ 0 0 58 1,-0.3 3,-1.1 2,-0.2 -1,-0.2 0.660 117.9 83.9 -48.5 -21.7 17.8 29.0 -14.2 69 69 A K G < S+ 0 0 118 -3,-1.1 -1,-0.3 1,-0.2 6,-0.2 0.829 90.1 51.3 -54.8 -30.2 17.1 25.3 -13.8 70 70 A T G < S+ 0 0 0 -3,-2.3 2,-1.8 -5,-0.3 -1,-0.2 0.712 86.1 85.2 -81.9 -21.6 20.7 24.9 -12.5 71 71 A K < + 0 0 4 -3,-1.1 69,-2.3 -4,-0.3 2,-0.3 -0.373 68.7 105.6 -82.6 63.3 20.7 27.6 -9.9 72 72 A T S > S- 0 0 50 -2,-1.8 4,-1.9 67,-0.2 5,-0.1 -0.936 77.9-115.6-136.8 157.9 19.2 25.6 -7.0 73 73 A F H > S+ 0 0 103 -2,-0.3 4,-3.5 67,-0.3 5,-0.3 0.945 114.2 55.3 -55.3 -53.0 20.5 24.1 -3.8 74 74 A E H > S+ 0 0 131 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.894 110.4 43.9 -48.7 -48.3 19.7 20.6 -5.0 75 75 A Q H > S+ 0 0 20 1,-0.2 4,-2.5 2,-0.2 -1,-0.3 0.857 115.2 51.8 -67.0 -33.0 21.7 21.0 -8.1 76 76 A Y H X S+ 0 0 35 -4,-1.9 4,-2.7 2,-0.2 -2,-0.2 0.926 113.4 41.4 -67.8 -48.7 24.4 22.6 -6.0 77 77 A Q H X S+ 0 0 126 -4,-3.5 4,-2.9 2,-0.2 5,-0.3 0.928 115.3 51.2 -66.8 -46.3 24.6 19.8 -3.4 78 78 A E H X S+ 0 0 102 -4,-2.8 4,-2.3 -5,-0.3 -2,-0.2 0.975 115.2 42.6 -54.2 -56.9 24.4 17.1 -6.1 79 79 A T H X S+ 0 0 0 -4,-2.5 4,-2.7 -5,-0.2 5,-0.2 0.911 115.0 48.9 -57.8 -47.7 27.2 18.7 -8.1 80 80 A L H X S+ 0 0 25 -4,-2.7 4,-2.9 1,-0.2 -1,-0.2 0.950 113.4 45.9 -58.5 -50.8 29.4 19.4 -5.0 81 81 A E H X S+ 0 0 114 -4,-2.9 4,-1.3 1,-0.2 -1,-0.2 0.874 112.4 53.8 -60.3 -36.7 29.0 15.9 -3.6 82 82 A Y H < S+ 0 0 104 -4,-2.3 3,-0.4 -5,-0.3 -2,-0.2 0.949 111.2 42.7 -64.3 -50.2 29.7 14.6 -7.1 83 83 A I H >< S+ 0 0 0 -4,-2.7 3,-2.5 1,-0.2 5,-0.2 0.959 110.6 57.3 -61.5 -48.1 33.0 16.5 -7.6 84 84 A L H >< S+ 0 0 62 -4,-2.9 3,-2.2 1,-0.3 4,-0.3 0.772 91.5 69.6 -53.0 -30.3 34.0 15.6 -4.0 85 85 A S T 3< S+ 0 0 75 -4,-1.3 -1,-0.3 -3,-0.4 -2,-0.2 0.541 88.5 68.7 -67.5 -4.1 33.7 11.9 -4.7 86 86 A H T < S- 0 0 46 -3,-2.5 -1,-0.3 -4,-0.1 -2,-0.2 0.325 110.1-122.4 -94.4 5.6 36.8 12.5 -6.9 87 87 A H < - 0 0 167 -3,-2.2 -2,-0.1 1,-0.1 -3,-0.1 0.963 44.4-163.6 49.8 57.2 39.0 13.2 -3.9 88 88 A V - 0 0 19 -4,-0.3 2,-0.2 -5,-0.2 -1,-0.1 -0.216 10.9-135.3 -71.9 162.2 39.8 16.6 -5.3 89 89 A T > - 0 0 70 1,-0.0 3,-0.7 -56,-0.0 -56,-0.1 -0.634 28.2-106.6-110.4 168.7 42.7 18.8 -4.3 90 90 A R T 3 S+ 0 0 182 1,-0.3 28,-0.3 -2,-0.2 2,-0.2 0.709 115.2 70.4 -70.5 -18.0 42.7 22.5 -3.6 91 91 A N T 3 S+ 0 0 51 26,-0.1 -59,-2.7 2,-0.1 -58,-0.5 -0.163 77.5 117.0 -91.3 40.0 44.6 22.9 -6.9 92 92 A T < - 0 0 0 -3,-0.7 26,-2.5 -2,-0.2 2,-0.4 -0.519 53.4-143.0 -98.7 169.4 41.5 22.0 -8.9 93 93 A A E -de 34 118A 0 -60,-1.1 -58,-2.6 24,-0.2 2,-0.7 -0.996 6.5-151.5-141.3 134.0 39.6 24.2 -11.3 94 94 A I E -de 35 119A 0 24,-3.2 26,-2.3 -2,-0.4 2,-0.7 -0.919 16.9-161.6-103.5 114.1 35.9 24.7 -12.1 95 95 A I E -de 36 120A 1 -60,-2.2 -58,-2.0 -2,-0.7 2,-0.9 -0.876 4.6-153.1-102.0 114.0 35.5 25.8 -15.7 96 96 A A E -de 37 121A 1 24,-2.5 26,-2.4 -2,-0.7 2,-0.9 -0.759 12.3-175.6 -90.3 104.4 32.2 27.4 -16.4 97 97 A V E +de 38 122A 1 -60,-1.9 -58,-1.3 -2,-0.9 2,-0.3 -0.846 51.6 34.9-102.3 101.1 31.2 27.0 -20.0 98 98 A G E S- e 0 123A 3 24,-1.8 26,-1.5 -2,-0.9 27,-0.5 -0.999 89.0 -33.4 160.3-158.9 28.0 28.8 -20.6 99 99 A G S > S- 0 0 14 -2,-0.3 4,-3.0 25,-0.2 3,-0.4 -0.178 74.5 -75.6 -86.8-175.9 25.8 31.8 -19.8 100 100 A G H > S+ 0 0 12 1,-0.2 4,-3.4 2,-0.2 5,-0.2 0.809 130.1 57.9 -50.5 -36.1 25.4 33.7 -16.6 101 101 A A H > S+ 0 0 15 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.954 111.5 40.8 -61.8 -48.7 23.2 30.9 -15.2 102 102 A T H > S+ 0 0 0 -3,-0.4 4,-3.0 1,-0.2 5,-0.4 0.927 117.2 49.7 -64.1 -44.3 26.1 28.4 -15.7 103 103 A G H X S+ 0 0 2 -4,-3.0 4,-2.3 2,-0.2 -2,-0.2 0.930 110.9 48.5 -60.7 -48.2 28.6 30.9 -14.5 104 104 A D H X S+ 0 0 19 -4,-3.4 4,-2.0 -5,-0.2 34,-0.6 0.963 117.4 40.8 -56.9 -55.2 26.7 31.8 -11.4 105 105 A F H X S+ 0 0 0 -4,-2.3 4,-1.7 -5,-0.2 -2,-0.2 0.938 118.2 44.4 -59.8 -53.9 26.1 28.2 -10.4 106 106 A A H X S+ 0 0 0 -4,-3.0 4,-2.5 -5,-0.2 -1,-0.2 0.843 111.7 56.4 -62.0 -32.7 29.6 26.9 -11.2 107 107 A G H X S+ 0 0 0 -4,-2.3 4,-2.6 -5,-0.4 -1,-0.2 0.919 104.8 49.9 -65.0 -43.9 31.1 29.9 -9.6 108 108 A F H X S+ 0 0 18 -4,-2.0 4,-1.3 1,-0.2 -1,-0.2 0.866 110.7 51.8 -62.8 -35.2 29.4 29.2 -6.3 109 109 A V H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 3,-0.5 0.941 110.1 47.5 -66.3 -46.0 30.7 25.6 -6.6 110 110 A A H < S+ 0 0 0 -4,-2.5 7,-2.3 1,-0.2 -2,-0.2 0.897 111.3 52.9 -59.8 -41.1 34.3 26.9 -7.1 111 111 A A H < S+ 0 0 13 -4,-2.6 -1,-0.2 5,-0.2 -2,-0.2 0.740 118.4 32.9 -67.1 -27.6 33.9 29.3 -4.2 112 112 A T H >< S+ 0 0 44 -4,-1.3 3,-2.5 -3,-0.5 -2,-0.2 0.754 85.1 106.1-104.1 -28.1 32.8 26.6 -1.7 113 113 A L G >< S- 0 0 3 -4,-2.5 3,-3.2 1,-0.3 -33,-0.0 -0.355 112.2 -14.8 -56.0 119.0 34.6 23.4 -2.8 114 114 A L G 3 S- 0 0 66 1,-0.3 -1,-0.3 -2,-0.2 -2,-0.1 0.865 126.4 -63.0 49.5 38.5 37.3 23.0 -0.1 115 115 A R G < S- 0 0 237 -3,-2.5 -1,-0.3 2,-0.0 -2,-0.2 0.529 121.3 -7.7 64.7 8.4 36.6 26.6 0.9 116 116 A G < + 0 0 12 -3,-3.2 -5,-0.2 -7,-0.1 2,-0.2 -0.072 61.5 179.9 137.3 122.1 37.8 27.7 -2.6 117 117 A V - 0 0 6 -7,-2.3 -24,-0.2 -26,-0.1 2,-0.1 -0.680 49.0 -61.8-128.7-177.2 39.4 26.3 -5.8 118 118 A H E -e 93 0A 61 -26,-2.5 -24,-3.2 -28,-0.3 2,-0.4 -0.469 48.1-161.8 -73.6 143.7 40.4 27.8 -9.1 119 119 A F E -e 94 0A 1 -26,-0.3 36,-4.2 34,-0.2 37,-1.1 -0.974 7.4-169.2-132.1 117.4 37.6 29.2 -11.2 120 120 A I E -ef 95 156A 1 -26,-2.3 -24,-2.5 -2,-0.4 2,-0.6 -0.929 15.0-145.3-109.1 121.8 37.8 29.8 -15.0 121 121 A Q E -ef 96 157A 8 35,-2.8 37,-3.4 -2,-0.5 -24,-0.1 -0.753 16.9-179.4 -87.3 118.7 34.9 31.8 -16.6 122 122 A V E -e 97 0A 1 -26,-2.4 -24,-1.8 -2,-0.6 37,-0.2 -0.674 15.2-160.8-118.1 75.7 34.1 30.7 -20.2 123 123 A P E +e 98 0A 1 0, 0.0 37,-0.5 0, 0.0 -24,-0.2 -0.285 20.4 170.6 -56.8 134.4 31.3 33.1 -21.3 124 124 A T + 0 0 8 -26,-1.5 2,-0.3 35,-0.1 -25,-0.2 0.257 57.1 68.6-129.3 7.1 29.2 31.8 -24.2 125 125 A T S S- 0 0 20 -27,-0.5 39,-0.1 1,-0.1 38,-0.1 -0.805 78.0-125.8-125.4 162.5 26.4 34.3 -24.2 126 126 A I S > S+ 0 0 0 -2,-0.3 3,-2.5 1,-0.2 4,-0.3 0.964 115.2 51.5 -70.7 -51.8 26.1 38.1 -24.9 127 127 A L T >> S+ 0 0 19 1,-0.3 3,-2.3 44,-0.3 4,-1.2 0.837 96.2 70.9 -51.2 -36.5 24.6 38.7 -21.5 128 128 A A H 3> S+ 0 0 1 1,-0.3 4,-1.7 2,-0.2 -1,-0.3 0.484 76.2 80.5 -63.4 -1.7 27.5 36.7 -20.0 129 129 A H H <4 S+ 0 0 0 -3,-2.5 -1,-0.3 2,-0.2 -2,-0.2 0.804 103.9 35.4 -72.6 -26.7 29.8 39.7 -20.9 130 130 A D H X4 S+ 0 0 15 -3,-2.3 3,-1.3 -4,-0.3 -2,-0.2 0.917 119.4 47.4 -87.6 -51.9 28.3 41.2 -17.7 131 131 A S H 3< S+ 0 0 19 -4,-1.2 -2,-0.2 1,-0.3 -3,-0.2 0.753 102.0 61.4 -63.8 -30.9 28.0 38.1 -15.5 132 132 A S T 3< S+ 0 0 2 -4,-1.7 2,-0.4 -5,-0.1 -1,-0.3 0.538 101.6 65.0 -77.2 -2.5 31.4 36.6 -16.1 133 133 A V S < S+ 0 0 1 -3,-1.3 3,-0.2 1,-0.1 20,-0.0 -0.944 86.1 41.9-121.1 139.7 32.9 39.8 -14.6 134 134 A G S S- 0 0 1 -2,-0.4 -1,-0.1 1,-0.1 3,-0.1 0.275 94.1-109.1 114.2 -12.8 32.6 40.9 -10.9 135 135 A G S S+ 0 0 4 1,-0.2 17,-3.1 -4,-0.1 2,-0.4 0.395 70.3 142.1 71.0 -7.6 33.0 37.7 -9.0 136 136 A K E +G 151 0B 67 15,-0.2 2,-0.3 -3,-0.2 -1,-0.2 -0.562 22.5 159.6 -70.3 125.8 29.3 37.7 -8.0 137 137 A V E +G 150 0B 11 13,-2.6 13,-2.5 -2,-0.4 2,-0.3 -0.931 5.8 104.3-141.6 162.3 28.1 34.1 -8.1 138 138 A G E -G 149 0B 0 -34,-0.6 11,-0.3 -2,-0.3 2,-0.3 -0.973 47.5 -91.8 158.3-171.5 25.3 32.1 -6.5 139 139 A I E -G 148 0B 0 9,-2.6 9,-1.6 -2,-0.3 8,-0.5 -0.813 38.4 -95.9-133.6 172.2 21.9 30.4 -6.8 140 140 A N E - 0 0 12 -69,-2.3 -67,-0.3 -2,-0.3 2,-0.3 -0.408 27.3-150.1 -90.4 167.5 18.3 31.3 -6.3 141 141 A S E > -G 144 0B 27 3,-2.6 3,-1.9 -2,-0.1 -70,-0.0 -0.841 34.9-104.1-129.6 165.2 16.0 30.8 -3.3 142 142 A K T 3 S+ 0 0 165 -2,-0.3 3,-0.1 1,-0.3 -1,-0.0 0.783 124.0 54.6 -60.8 -24.3 12.2 30.2 -2.9 143 143 A Q T 3 S- 0 0 124 1,-0.2 -1,-0.3 169,-0.0 2,-0.2 0.447 122.4 -63.5 -89.6 -2.9 12.1 33.9 -1.9 144 144 A G E X -G 141 0B 5 -3,-1.9 -3,-2.6 106,-0.1 3,-0.7 -0.831 69.6 -27.0 147.4 175.2 13.8 35.2 -5.0 145 145 A K E 3 S- 0 0 11 101,-0.3 -5,-0.1 -2,-0.2 -6,-0.1 -0.322 109.1 -9.8 -64.7 138.9 16.8 35.6 -7.5 146 146 A N E 3 S+ 0 0 38 -75,-0.1 -6,-0.2 1,-0.1 -1,-0.2 0.802 77.2 144.1 41.7 52.6 20.4 35.2 -6.3 147 147 A L E < + 0 0 56 -3,-0.7 2,-0.4 -8,-0.5 -7,-0.2 0.632 64.2 48.7 -91.6 -14.9 19.8 35.1 -2.5 148 148 A I E S+G 139 0B 42 -9,-1.6 -9,-2.6 2,-0.0 2,-0.3 -0.986 84.8 81.4-122.6 134.5 22.5 32.6 -1.7 149 149 A G E -G 138 0B 36 -2,-0.4 2,-0.3 -11,-0.3 -11,-0.3 -0.941 53.6-114.8 171.9-147.4 26.0 33.1 -3.2 150 150 A A E -G 137 0B 38 -13,-2.5 -13,-2.6 -2,-0.3 2,-0.7 -0.986 24.8-103.1-174.6 168.7 29.3 34.9 -2.8 151 151 A F E +G 136 0B 76 -2,-0.3 2,-0.4 -15,-0.2 -15,-0.2 -0.949 51.6 161.0-105.5 108.0 31.9 37.3 -4.1 152 152 A Y - 0 0 57 -17,-3.1 -17,-0.1 -2,-0.7 -41,-0.1 -0.928 35.2-135.2-138.4 111.1 34.5 35.1 -5.6 153 153 A R - 0 0 66 -2,-0.4 -34,-0.2 -19,-0.1 -20,-0.1 -0.436 24.2-128.7 -66.0 129.3 37.1 36.3 -8.1 154 154 A P - 0 0 6 0, 0.0 -34,-0.2 0, 0.0 3,-0.1 -0.302 13.6-123.8 -72.2 164.7 37.5 33.9 -11.0 155 155 A T S S- 0 0 43 -36,-4.2 2,-0.3 1,-0.3 -35,-0.2 0.880 88.4 -14.8 -75.4 -36.4 41.1 32.9 -11.8 156 156 A A E - f 0 120A 0 -37,-1.1 -35,-2.8 -144,-0.2 2,-0.5 -0.972 57.9-135.0-158.9 161.5 40.6 34.1 -15.4 157 157 A V E -bf 14 121A 0 -144,-2.2 -142,-2.0 -2,-0.3 2,-0.7 -0.960 18.1-169.4-127.8 110.5 37.8 35.1 -17.8 158 158 A I E -b 15 0A 1 -37,-3.4 2,-0.8 -2,-0.5 -142,-0.2 -0.877 4.6-176.6-106.1 106.1 38.0 33.7 -21.3 159 159 A Y E -b 16 0A 1 -144,-3.3 -142,-2.1 -2,-0.7 2,-1.1 -0.811 3.9-174.9-107.4 93.9 35.5 35.3 -23.6 160 160 A D E > -b 17 0A 7 -2,-0.8 3,-2.6 -37,-0.5 -142,-0.2 -0.734 11.4-159.6 -92.4 95.3 35.6 33.7 -27.1 161 161 A L G >> S+ 0 0 11 -2,-1.1 3,-1.6 -144,-0.9 4,-0.5 0.600 81.8 80.3 -48.0 -18.8 33.2 35.9 -29.2 162 162 A D G >4 S+ 0 0 65 -145,-0.3 3,-1.1 1,-0.3 -1,-0.3 0.847 81.0 69.8 -59.0 -31.7 32.8 33.1 -31.8 163 163 A F G X4 S+ 0 0 18 -3,-2.6 3,-1.0 1,-0.2 -1,-0.3 0.752 87.3 65.2 -55.2 -28.9 30.4 31.6 -29.3 164 164 A L G X4 S+ 0 0 4 -3,-1.6 3,-2.3 1,-0.2 -1,-0.2 0.826 80.3 77.2 -68.3 -32.5 27.9 34.4 -30.0 165 165 A K G << S+ 0 0 152 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.1 0.657 94.6 51.6 -52.5 -19.3 27.3 33.4 -33.6 166 166 A T G < S+ 0 0 77 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.464 79.3 118.4-100.0 -3.0 25.0 30.6 -32.4 167 167 A L < - 0 0 25 -3,-2.3 -42,-0.0 -4,-0.1 -3,-0.0 -0.470 60.7-133.4 -68.7 128.5 22.8 32.6 -30.2 168 168 A P > - 0 0 77 0, 0.0 4,-1.7 0, 0.0 3,-0.5 -0.263 30.7-101.7 -72.2 170.0 19.1 32.6 -31.2 169 169 A F H > S+ 0 0 21 1,-0.2 4,-2.7 2,-0.2 5,-0.3 0.892 120.3 63.6 -64.0 -38.7 17.3 36.0 -31.3 170 170 A K H > S+ 0 0 122 1,-0.3 4,-2.2 2,-0.2 -1,-0.2 0.887 109.3 41.7 -49.6 -42.0 15.6 35.4 -27.9 171 171 A Q H > S+ 0 0 67 -3,-0.5 4,-3.4 2,-0.2 -44,-0.3 0.816 108.9 57.8 -75.7 -33.7 19.0 35.3 -26.4 172 172 A I H X S+ 0 0 5 -4,-1.7 4,-1.2 2,-0.2 -2,-0.2 0.872 111.2 44.8 -63.6 -36.4 20.3 38.2 -28.4 173 173 A L H X S+ 0 0 5 -4,-2.7 4,-1.2 2,-0.2 3,-0.3 0.946 113.7 48.4 -70.4 -51.1 17.4 40.2 -26.8 174 174 A S H >X S+ 0 0 4 -4,-2.2 3,-0.7 -5,-0.3 4,-0.6 0.947 116.1 43.9 -54.2 -51.2 18.0 38.8 -23.4 175 175 A G H 3X S+ 0 0 0 -4,-3.4 4,-1.1 1,-0.2 3,-0.3 0.722 104.7 62.4 -69.9 -22.2 21.7 39.6 -23.6 176 176 A Y H 3X S+ 0 0 0 -4,-1.2 4,-3.2 -3,-0.3 5,-0.3 0.782 88.0 72.8 -74.8 -24.7 21.2 43.1 -25.2 177 177 A A H X S+ 0 0 4 -4,-3.2 4,-2.6 1,-0.2 3,-0.7 0.903 109.0 57.8 -59.3 -44.7 22.0 48.6 -23.3 181 181 A K H 3X S+ 0 0 2 -4,-2.5 4,-1.8 -5,-0.3 -1,-0.2 0.858 105.3 51.0 -54.7 -39.0 21.9 48.9 -19.5 182 182 A H H 3X S+ 0 0 2 -4,-2.0 4,-0.5 -3,-0.3 -1,-0.3 0.770 107.3 53.9 -70.7 -26.2 25.6 49.7 -19.6 183 183 A A H X< S+ 0 0 11 -4,-1.1 3,-1.3 -3,-0.7 8,-0.4 0.943 106.2 52.0 -71.3 -46.8 24.9 52.4 -22.2 184 184 A L H >< S+ 0 0 1 -4,-2.6 3,-1.5 1,-0.3 146,-0.4 0.900 108.6 50.6 -54.5 -43.3 22.3 54.0 -19.9 185 185 A L H 3< S+ 0 0 29 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.677 105.7 59.0 -70.0 -16.6 24.8 54.1 -17.1 186 186 A N T << S- 0 0 77 -3,-1.3 -1,-0.3 -4,-0.5 4,-0.2 0.336 113.6-108.9 -95.6 7.7 27.3 55.7 -19.5 187 187 A G X> - 0 0 15 -3,-1.5 4,-2.9 -4,-0.2 3,-1.0 -0.019 38.1 -55.2 94.0 164.8 25.0 58.7 -20.2 188 188 A E H 3> S+ 0 0 115 1,-0.3 4,-2.2 2,-0.2 5,-0.3 0.848 127.8 52.1 -47.8 -48.8 22.9 60.3 -22.9 189 189 A S H 3> S+ 0 0 106 1,-0.2 4,-0.6 2,-0.2 -1,-0.3 0.797 115.2 43.3 -65.1 -26.7 25.5 60.4 -25.6 190 190 A A H <> S+ 0 0 25 -3,-1.0 4,-1.2 -4,-0.2 -2,-0.2 0.867 111.2 53.7 -84.4 -40.2 26.2 56.7 -25.1 191 191 A T H X S+ 0 0 1 -4,-2.9 4,-1.2 -8,-0.4 -2,-0.2 0.870 115.3 39.6 -62.2 -38.9 22.6 55.7 -24.9 192 192 A Q H X S+ 0 0 84 -4,-2.2 4,-1.9 -5,-0.2 -1,-0.2 0.738 106.4 65.1 -83.5 -22.7 21.8 57.4 -28.2 193 193 A D H < S+ 0 0 70 -4,-0.6 -2,-0.2 -5,-0.3 -1,-0.2 0.806 111.3 37.6 -68.6 -25.6 25.0 56.2 -29.7 194 194 A I H X S+ 0 0 1 -4,-1.2 4,-2.1 2,-0.2 3,-0.2 0.725 112.1 55.4 -96.5 -26.5 23.7 52.7 -29.3 195 195 A E H < S+ 0 0 27 -4,-1.2 -2,-0.2 1,-0.2 -3,-0.2 0.839 107.0 52.7 -74.0 -31.9 20.0 53.4 -30.2 196 196 A Q T < S+ 0 0 142 -4,-1.9 3,-0.3 1,-0.1 -1,-0.2 0.620 115.3 42.4 -77.4 -13.0 21.1 54.9 -33.5 197 197 A H T 4 S+ 0 0 49 1,-0.2 2,-2.1 -3,-0.2 3,-0.3 0.878 118.9 37.1 -94.2 -68.7 23.1 51.8 -34.2 198 198 A F S < S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.1 -0.557 76.1 152.2 -84.9 75.1 20.8 48.9 -33.2 199 199 A K + 0 0 100 -2,-2.1 2,-0.2 -3,-0.3 -1,-0.2 0.859 61.4 4.0 -74.3 -39.5 17.7 50.7 -34.4 200 200 A D S > S- 0 0 41 -3,-0.3 4,-2.1 91,-0.1 91,-0.2 -0.768 84.2 -87.4-137.3-177.3 15.6 47.7 -35.2 201 201 A R H > S+ 0 0 113 89,-1.4 4,-3.3 -2,-0.2 5,-0.4 0.901 117.6 63.4 -59.9 -45.7 15.5 43.9 -35.0 202 202 A E H > S+ 0 0 156 1,-0.2 4,-0.7 2,-0.2 -1,-0.2 0.900 110.8 36.9 -45.4 -52.9 17.3 43.5 -38.4 203 203 A I H >>S+ 0 0 54 2,-0.2 4,-0.9 -3,-0.2 5,-0.8 0.893 118.1 50.0 -70.8 -42.5 20.4 45.2 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