==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=9-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 29-AUG-12 4GUJ . COMPND 2 MOLECULE: 3-DEHYDROQUINATE DEHYDRATASE; . SOURCE 2 ORGANISM_SCIENTIFIC: SALMONELLA ENTERICA SUBSP. ENTERICA SE . AUTHOR S.H.LIGHT,G.MINASOV,M.-E.DUBAN,L.SHUVALOVA,K.KWON,A.LAVIE, . 502 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19969.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 372 74.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 79 15.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 1.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 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 . 1 0.2 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 . 34 6.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 52 10.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 171 34.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.2 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 1 5 4 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 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 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 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 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 2 A K 0 0 142 0, 0.0 2,-0.3 0, 0.0 196,-0.1 0.000 360.0 360.0 360.0 -32.2 34.6 1.5 97.4 2 3 A T - 0 0 65 195,-0.1 2,-0.4 194,-0.1 9,-0.2 -0.785 360.0-142.4-115.6 162.5 33.0 -1.7 96.2 3 4 A V E -A 10 0A 17 7,-2.2 7,-3.1 -2,-0.3 2,-0.6 -0.984 13.0-156.0-127.7 118.9 29.5 -3.1 96.4 4 5 A T E +A 9 0A 86 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.854 14.8 175.5-102.6 122.7 28.9 -6.8 97.1 5 6 A V E > S-A 8 0A 9 3,-2.5 3,-1.7 -2,-0.6 105,-0.1 -0.956 76.8 -34.3-124.5 102.6 25.7 -8.4 96.0 6 7 A R T 3 S- 0 0 70 -2,-0.5 3,-0.1 1,-0.3 -1,-0.0 0.856 122.9 -41.7 52.0 51.2 25.9 -12.2 96.8 7 8 A D T 3 S+ 0 0 140 1,-0.3 2,-0.5 0, 0.0 -1,-0.3 0.123 113.5 116.0 86.3 -25.7 29.6 -12.8 96.2 8 9 A L E < -A 5 0A 20 -3,-1.7 -3,-2.5 34,-0.1 2,-0.7 -0.722 55.3-156.8 -76.2 125.3 29.5 -10.6 93.1 9 10 A V E > -A 4 0A 35 -2,-0.5 3,-0.7 -5,-0.2 2,-0.4 -0.898 5.2-159.1-109.0 106.5 31.9 -7.7 93.9 10 11 A V E 3 S+A 3 0A 1 -7,-3.1 -7,-2.2 -2,-0.7 3,-0.1 -0.681 72.5 38.2 -86.6 133.6 31.0 -4.6 91.9 11 12 A G T 3 S+ 0 0 38 210,-0.4 2,-0.3 1,-0.4 -1,-0.2 0.489 99.1 88.7 106.3 8.3 33.8 -2.0 91.5 12 13 A E S < S- 0 0 123 -3,-0.7 -1,-0.4 2,-0.2 -3,-0.1 -0.970 85.0 -11.0-135.3 147.4 36.7 -4.4 91.2 13 14 A G S S- 0 0 48 -2,-0.3 3,-0.1 -3,-0.1 -2,-0.1 -0.246 113.5 -1.5 64.1-151.0 38.3 -6.2 88.2 14 15 A A S S- 0 0 28 1,-0.1 -2,-0.2 -3,-0.0 -3,-0.2 -0.369 93.0 -85.5 -70.3 152.5 36.5 -6.1 84.8 15 16 A P - 0 0 6 0, 0.0 207,-0.3 0, 0.0 2,-0.2 -0.245 47.7-117.1 -59.0 145.0 33.2 -4.3 84.4 16 17 A K E -b 222 0B 26 205,-2.3 207,-2.6 -3,-0.1 2,-0.5 -0.562 22.1-124.7 -85.2 150.5 30.2 -6.5 85.4 17 18 A I E -b 223 0B 0 205,-0.2 25,-2.5 -2,-0.2 26,-2.2 -0.828 22.4-171.1-101.6 127.0 27.5 -7.4 82.8 18 19 A I E -bc 224 43B 1 205,-2.5 207,-2.1 -2,-0.5 2,-0.3 -0.924 3.2-171.2-111.5 140.7 23.9 -6.7 83.5 19 20 A V E -bc 225 44B 0 24,-1.9 26,-3.2 -2,-0.4 2,-0.5 -0.956 18.3-127.3-129.1 151.6 21.1 -8.0 81.2 20 21 A S E - c 0 45B 3 205,-0.5 2,-0.5 -2,-0.3 207,-0.3 -0.874 8.8-152.1-108.3 131.0 17.4 -7.1 81.3 21 22 A L E - c 0 46B 0 24,-3.3 26,-2.6 -2,-0.5 2,-0.5 -0.828 16.4-173.4 -97.2 125.7 14.6 -9.6 81.4 22 23 A M + 0 0 19 -2,-0.5 2,-0.3 24,-0.2 26,-0.1 -0.975 14.6 153.7-127.9 116.4 11.4 -8.2 79.8 23 24 A G - 0 0 4 -2,-0.5 6,-0.1 24,-0.4 29,-0.1 -0.990 33.1-155.3-145.8 136.3 8.1 -10.1 80.1 24 25 A K S S+ 0 0 138 -2,-0.3 28,-2.3 27,-0.2 29,-0.5 0.884 82.2 25.1 -77.2 -41.7 4.5 -9.0 79.9 25 26 A T S > S- 0 0 60 26,-0.2 4,-2.6 27,-0.1 5,-0.2 -0.717 86.8-104.5-119.3 168.6 2.9 -11.9 81.9 26 27 A I H > S+ 0 0 28 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.871 123.5 55.4 -62.0 -34.3 4.2 -14.3 84.5 27 28 A T H > S+ 0 0 108 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.926 109.6 45.1 -63.8 -42.2 4.3 -16.9 81.7 28 29 A D H > S+ 0 0 67 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.893 111.1 53.5 -67.0 -43.1 6.5 -14.7 79.6 29 30 A V H X S+ 0 0 0 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.925 110.1 47.5 -57.3 -45.6 8.7 -13.9 82.6 30 31 A K H X S+ 0 0 92 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.910 112.7 48.8 -62.7 -42.7 9.2 -17.6 83.2 31 32 A S H X S+ 0 0 70 -4,-2.1 4,-2.0 2,-0.2 -2,-0.2 0.929 112.3 47.6 -63.9 -45.0 10.0 -18.4 79.6 32 33 A E H X S+ 0 0 43 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.919 110.2 53.2 -62.3 -42.5 12.5 -15.5 79.4 33 34 A A H X S+ 0 0 0 -4,-2.5 4,-0.8 -5,-0.2 -1,-0.2 0.907 107.3 51.3 -58.9 -41.8 14.2 -16.6 82.6 34 35 A L H >< S+ 0 0 109 -4,-2.1 3,-0.7 1,-0.2 4,-0.3 0.914 111.5 47.6 -61.7 -42.1 14.6 -20.1 81.2 35 36 A A H >< S+ 0 0 37 -4,-2.0 3,-1.4 1,-0.2 -2,-0.2 0.870 106.8 58.2 -65.7 -34.6 16.2 -18.7 78.1 36 37 A Y H >< S+ 0 0 2 -4,-2.3 3,-1.4 1,-0.3 -1,-0.2 0.630 85.9 75.2 -78.7 -7.0 18.5 -16.5 80.2 37 38 A R T << S+ 0 0 146 -4,-0.8 -1,-0.3 -3,-0.7 -2,-0.2 0.775 91.2 61.3 -68.3 -22.1 20.0 -19.4 82.0 38 39 A E T < S+ 0 0 165 -3,-1.4 2,-0.3 -4,-0.3 -1,-0.3 0.155 92.8 83.5 -93.2 18.9 21.8 -19.9 78.7 39 40 A A S < S- 0 0 20 -3,-1.4 2,-0.9 2,-0.0 188,-0.1 -0.910 74.7-127.3-123.7 151.6 23.6 -16.6 78.9 40 41 A D + 0 0 82 -2,-0.3 2,-0.3 2,-0.0 202,-0.2 -0.802 54.6 128.5 -98.7 92.9 26.8 -15.4 80.6 41 42 A F - 0 0 2 -2,-0.9 -23,-0.2 1,-0.1 3,-0.1 -0.851 51.0-140.2-137.0 174.4 26.0 -12.3 82.7 42 43 A D S S+ 0 0 27 -25,-2.5 2,-0.4 1,-0.3 -24,-0.2 0.773 82.9 30.3-108.5 -36.5 26.6 -11.1 86.3 43 44 A I E -c 18 0B 2 -26,-2.2 -24,-1.9 31,-0.2 2,-0.6 -0.993 66.2-144.3-130.0 135.5 23.4 -9.3 87.3 44 45 A L E -cd 19 76B 1 31,-2.7 33,-2.9 -2,-0.4 2,-0.5 -0.894 13.6-161.2 -99.4 117.6 19.8 -9.9 86.1 45 46 A E E -cd 20 77B 5 -26,-3.2 -24,-3.3 -2,-0.6 2,-0.7 -0.873 6.4-151.6 -96.7 124.1 17.7 -6.8 85.8 46 47 A W E -cd 21 78B 0 31,-3.1 33,-2.4 -2,-0.5 2,-1.4 -0.901 8.7-146.6 -94.5 113.9 14.0 -7.4 85.7 47 48 A R E > - d 0 79B 17 -26,-2.6 3,-1.6 -2,-0.7 -24,-0.4 -0.678 20.0-179.2 -82.5 89.5 12.4 -4.6 83.7 48 49 A V G > S+ 0 0 0 31,-2.0 3,-1.5 -2,-1.4 32,-0.2 0.740 71.1 73.1 -67.1 -21.4 9.2 -4.4 85.7 49 50 A D G 3 S+ 0 0 6 30,-0.8 -1,-0.3 1,-0.3 31,-0.1 0.698 92.7 57.6 -68.7 -17.7 7.8 -1.6 83.5 50 51 A H G < S+ 0 0 44 -3,-1.6 2,-0.5 -29,-0.2 -1,-0.3 0.627 86.2 97.7 -80.7 -13.7 7.3 -4.3 80.8 51 52 A F X - 0 0 4 -3,-1.5 3,-0.9 -4,-0.3 -27,-0.2 -0.629 65.7-152.6 -81.4 123.0 5.1 -6.3 83.2 52 53 A A T 3 S+ 0 0 55 -28,-2.3 3,-0.4 -2,-0.5 2,-0.2 0.865 89.4 53.1 -66.1 -36.9 1.4 -5.7 82.5 53 54 A N T > + 0 0 83 -29,-0.5 3,-1.9 1,-0.2 7,-0.3 -0.089 65.8 131.3 -92.7 37.9 0.1 -6.4 86.1 54 55 A V T < + 0 0 11 -3,-0.9 -1,-0.2 1,-0.3 -2,-0.1 0.778 68.6 57.3 -60.6 -28.1 2.5 -4.0 87.8 55 56 A T T 3 S+ 0 0 101 -3,-0.4 2,-0.7 1,-0.1 -1,-0.3 0.392 90.6 79.5 -85.6 3.6 -0.3 -2.5 89.8 56 57 A T X> - 0 0 66 -3,-1.9 4,-1.8 1,-0.2 3,-0.8 -0.915 68.2-161.0-111.3 101.2 -1.3 -5.9 91.4 57 58 A A H 3> S+ 0 0 70 -2,-0.7 4,-2.5 1,-0.2 5,-0.2 0.860 87.3 54.2 -50.0 -46.4 1.2 -6.5 94.2 58 59 A E H 3> S+ 0 0 132 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.849 108.3 50.6 -59.5 -36.0 0.6 -10.3 94.4 59 60 A S H <> S+ 0 0 20 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.907 110.6 47.9 -69.7 -43.5 1.3 -10.7 90.6 60 61 A V H X S+ 0 0 10 -4,-1.8 4,-2.5 -7,-0.3 -2,-0.2 0.933 113.1 49.0 -61.4 -44.2 4.6 -8.7 90.9 61 62 A L H X S+ 0 0 72 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.902 110.6 50.7 -61.9 -44.2 5.6 -10.8 93.9 62 63 A E H X S+ 0 0 104 -4,-2.2 4,-2.2 2,-0.2 -1,-0.2 0.902 110.6 49.1 -61.3 -42.2 4.7 -14.0 92.1 63 64 A A H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.920 110.3 49.7 -66.1 -42.9 6.8 -13.0 89.1 64 65 A A H X S+ 0 0 4 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.915 111.6 50.2 -61.2 -41.9 9.8 -12.1 91.2 65 66 A G H X S+ 0 0 13 -4,-2.4 4,-1.6 1,-0.2 -1,-0.2 0.895 108.6 52.1 -62.7 -40.9 9.5 -15.4 92.9 66 67 A A H X S+ 0 0 4 -4,-2.2 4,-1.1 2,-0.2 -1,-0.2 0.892 108.5 50.1 -63.4 -43.0 9.3 -17.3 89.6 67 68 A I H >X S+ 0 0 1 -4,-2.2 4,-3.3 1,-0.2 3,-0.8 0.950 110.1 51.0 -58.3 -50.5 12.5 -15.5 88.3 68 69 A R H 3< S+ 0 0 70 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.784 106.7 54.7 -58.5 -31.3 14.4 -16.5 91.5 69 70 A E H 3< S+ 0 0 148 -4,-1.6 -1,-0.2 -5,-0.2 3,-0.2 0.781 118.7 33.6 -73.1 -27.8 13.3 -20.1 91.2 70 71 A I H << S+ 0 0 31 -4,-1.1 2,-0.8 -3,-0.8 -2,-0.2 0.849 124.6 39.9 -94.6 -44.9 14.8 -20.3 87.7 71 72 A I S < S+ 0 0 8 -4,-3.3 3,-0.3 -5,-0.2 -1,-0.3 -0.870 71.2 159.2-108.3 89.9 17.8 -18.0 87.9 72 73 A T + 0 0 87 -2,-0.8 -1,-0.1 -3,-0.2 -4,-0.1 0.653 62.9 47.7 -90.5 -17.9 19.1 -18.9 91.4 73 74 A D S S+ 0 0 108 2,-0.1 -1,-0.2 0, 0.0 -5,-0.0 0.031 91.7 82.6-118.5 23.1 22.7 -17.8 91.4 74 75 A K S S- 0 0 45 -3,-0.3 -31,-0.2 -6,-0.1 -68,-0.1 -0.993 82.5-107.2-127.2 135.2 22.6 -14.2 90.0 75 76 A P - 0 0 3 0, 0.0 -31,-2.7 0, 0.0 2,-0.5 -0.353 35.4-136.6 -55.8 141.0 21.8 -11.0 91.9 76 77 A L E -d 44 0B 2 -33,-0.2 34,-1.8 32,-0.1 35,-1.8 -0.924 14.9-163.8-108.1 122.8 18.4 -9.8 90.9 77 78 A L E -de 45 111B 0 -33,-2.9 -31,-3.1 -2,-0.5 2,-0.7 -0.930 10.3-147.8-107.5 123.9 17.9 -6.0 90.3 78 79 A F E +de 46 112B 2 33,-2.6 35,-2.2 -2,-0.5 2,-0.5 -0.832 23.3 175.4 -96.7 115.4 14.3 -4.8 90.3 79 80 A T E -d 47 0B 0 -33,-2.4 -31,-2.0 -2,-0.7 2,-0.8 -0.927 23.0-176.0-128.8 111.9 13.8 -1.9 87.9 80 81 A F - 0 0 1 -2,-0.5 2,-0.7 33,-0.4 -33,-0.1 -0.902 22.1-157.8 -95.5 108.3 10.6 -0.1 87.1 81 82 A R - 0 0 11 -2,-0.8 8,-0.7 5,-0.1 7,-0.4 -0.789 16.3-131.9 -89.4 115.6 11.8 2.3 84.4 82 83 A S B > > -i 89 0C 16 -2,-0.7 5,-2.7 5,-0.2 3,-1.2 -0.326 12.2-122.4 -67.5 149.5 9.3 5.1 84.2 83 84 A A G > 5S+ 0 0 42 6,-1.4 3,-2.0 1,-0.3 7,-0.1 0.873 113.7 64.2 -57.9 -36.7 8.0 6.3 80.9 84 85 A K G 3 5S+ 0 0 156 1,-0.3 -1,-0.3 5,-0.1 6,-0.1 0.803 108.3 41.8 -54.2 -35.7 9.4 9.8 81.7 85 86 A E G < 5S- 0 0 8 -3,-1.2 -1,-0.3 58,-0.1 -2,-0.2 -0.106 136.9 -80.4-107.5 33.4 12.8 8.1 81.6 86 87 A G T < 5S+ 0 0 41 -3,-2.0 -3,-0.3 1,-0.2 -2,-0.1 0.532 88.8 130.1 87.7 10.9 12.3 6.0 78.5 87 88 A G < - 0 0 13 -5,-2.7 -1,-0.2 2,-0.1 -5,-0.2 -0.174 66.6-104.5 -87.8-175.2 10.4 3.1 80.1 88 89 A E S S+ 0 0 120 -7,-0.4 2,-0.3 1,-0.1 -6,-0.1 0.590 90.5 27.6 -90.1 -11.7 7.2 1.5 79.0 89 90 A Q B -i 82 0C 101 -8,-0.7 -6,-1.4 2,-0.0 2,-0.4 -0.991 64.8-131.1-154.4 148.6 4.6 2.7 81.4 90 91 A A + 0 0 62 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.0 -0.829 23.7 179.1-103.8 142.2 3.9 5.7 83.7 91 92 A L - 0 0 38 -2,-0.4 2,-0.1 -36,-0.0 -8,-0.0 -0.912 34.8-100.3-130.8 160.8 2.9 5.4 87.4 92 93 A T > - 0 0 82 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.404 40.4-106.4 -73.9 162.5 2.2 8.0 90.0 93 94 A T H > S+ 0 0 69 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.926 121.5 49.3 -55.4 -46.4 5.0 8.8 92.4 94 95 A G H > S+ 0 0 38 2,-0.2 4,-2.8 1,-0.2 -1,-0.2 0.894 110.6 49.1 -61.4 -43.7 3.2 7.0 95.2 95 96 A Q H > S+ 0 0 85 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.917 112.8 49.1 -62.3 -41.5 2.6 3.9 93.1 96 97 A Y H X S+ 0 0 10 -4,-2.6 4,-1.9 2,-0.2 -2,-0.2 0.919 113.9 44.3 -65.6 -46.0 6.2 3.9 92.0 97 98 A I H X S+ 0 0 17 -4,-2.7 4,-2.5 -5,-0.2 -2,-0.2 0.942 114.2 49.4 -66.1 -42.1 7.6 4.2 95.5 98 99 A D H X S+ 0 0 105 -4,-2.8 4,-2.1 -5,-0.2 -2,-0.2 0.843 107.6 55.3 -66.7 -33.9 5.2 1.6 96.9 99 100 A L H X S+ 0 0 15 -4,-2.2 4,-1.8 2,-0.2 -1,-0.2 0.919 110.8 44.8 -61.1 -47.7 6.1 -0.8 94.1 100 101 A N H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.890 111.3 52.9 -66.2 -37.3 9.8 -0.5 95.1 101 102 A R H X S+ 0 0 84 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.895 108.2 51.2 -64.0 -37.8 9.0 -0.8 98.8 102 103 A A H X S+ 0 0 44 -4,-2.1 4,-1.7 2,-0.2 -1,-0.2 0.883 108.4 52.1 -66.7 -36.2 7.0 -4.0 98.0 103 104 A A H X S+ 0 0 7 -4,-1.8 4,-0.7 2,-0.2 6,-0.6 0.924 109.9 48.7 -64.1 -45.5 10.0 -5.4 96.1 104 105 A V H >< S+ 0 0 2 -4,-2.3 3,-1.1 1,-0.2 -2,-0.2 0.942 110.6 51.5 -57.7 -46.7 12.2 -4.7 99.1 105 106 A D H 3< S+ 0 0 87 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.786 97.1 68.7 -60.2 -33.2 9.7 -6.4 101.4 106 107 A S H 3< S- 0 0 32 -4,-1.7 -1,-0.2 -3,-0.2 -2,-0.2 0.763 88.9-144.1 -60.0 -31.5 9.6 -9.6 99.3 107 108 A G S << S+ 0 0 57 -3,-1.1 -1,-0.1 -4,-0.7 -3,-0.1 0.534 75.5 104.0 73.4 6.9 13.1 -10.6 100.2 108 109 A L + 0 0 43 -5,-0.5 2,-0.4 2,-0.0 -4,-0.1 0.580 65.4 66.7 -95.8 -12.3 13.4 -11.8 96.6 109 110 A V - 0 0 7 -6,-0.6 -32,-0.2 -5,-0.2 -2,-0.1 -0.888 55.6-161.8-116.5 145.7 15.5 -9.0 95.2 110 111 A D S S+ 0 0 32 -34,-1.8 26,-2.3 -2,-0.4 2,-0.3 0.715 79.2 16.8 -90.6 -24.0 19.1 -8.0 95.9 111 112 A M E -ef 77 136B 0 -35,-1.8 -33,-2.6 24,-0.2 2,-0.3 -0.983 60.0-154.6-148.0 151.1 18.8 -4.5 94.5 112 113 A I E -ef 78 137B 0 24,-2.3 26,-2.7 -2,-0.3 2,-0.5 -0.922 18.4-131.4-122.7 155.3 16.3 -1.9 93.4 113 114 A D E - f 0 138B 0 -35,-2.2 2,-0.4 -2,-0.3 -33,-0.4 -0.902 22.2-171.8-102.7 129.1 16.6 0.9 90.9 114 115 A L E - f 0 139B 0 24,-2.3 26,-2.6 -2,-0.5 2,-0.5 -0.996 22.0-128.3-123.0 133.6 15.5 4.4 92.0 115 116 A E E > - f 0 140B 8 -2,-0.4 3,-2.0 24,-0.2 4,-0.3 -0.661 13.1-139.5 -82.8 124.8 15.3 7.3 89.6 116 117 A L G > S+ 0 0 3 24,-2.6 3,-0.9 -2,-0.5 -1,-0.1 0.840 99.3 54.0 -48.1 -45.3 17.1 10.4 90.9 117 118 A F G 3 S+ 0 0 96 23,-0.4 -1,-0.3 1,-0.2 3,-0.1 0.329 77.2 97.8 -83.4 14.6 14.4 12.8 89.7 118 119 A T G < S- 0 0 25 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.1 0.841 106.3 -71.7 -64.9 -34.6 11.6 11.0 91.5 119 120 A G <> - 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0 0 116 29,-0.0 27,-1.3 33,-0.0 -1,-0.3 -0.951 64.1-104.4-157.9 173.5 53.5 12.8 77.1 399 148 B T - 0 0 18 -2,-0.3 3,-0.1 25,-0.2 28,-0.1 -0.954 31.8-138.5-112.0 118.1 50.4 13.9 75.3 400 149 B P - 0 0 9 0, 0.0 5,-0.1 0, 0.0 -5,-0.0 -0.215 42.0 -78.9 -64.4 162.0 50.4 17.3 73.5 401 150 B A >> - 0 0 57 1,-0.1 4,-2.0 4,-0.0 3,-0.8 -0.295 43.4-111.0 -59.2 150.6 47.3 19.5 73.8 402 151 B A H 3> S+ 0 0 9 1,-0.3 4,-2.6 2,-0.2 5,-0.2 0.889 118.7 57.6 -52.1 -39.8 44.5 18.5 71.4 403 152 B E H 3> S+ 0 0 130 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.871 107.6 46.5 -62.2 -35.6 45.1 21.7 69.4 404 153 B E H <> S+ 0 0 85 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.858 110.0 53.3 -75.7 -36.8 48.8 20.8 68.8 405 154 B I H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.955 111.1 46.7 -61.1 -48.9 47.9 17.2 67.8 406 155 B V H X S+ 0 0 10 -4,-2.6 4,-2.9 1,-0.2 5,-0.2 0.916 109.9 54.3 -58.4 -44.1 45.5 18.6 65.2 407 156 B Q H X S+ 0 0 136 -4,-2.0 4,-2.1 -5,-0.2 -1,-0.2 0.916 108.9 47.6 -59.1 -44.1 48.1 21.0 64.0 408 157 B R H X S+ 0 0 33 -4,-2.3 4,-2.1 2,-0.2 -1,-0.2 0.921 112.4 48.8 -62.0 -43.7 50.6 18.3 63.4 409 158 B L H X S+ 0 0 0 -4,-2.3 4,-1.9 1,-0.2 -2,-0.2 0.910 111.3 50.6 -65.5 -41.0 48.1 16.1 61.6 410 159 B R H X S+ 0 0 117 -4,-2.9 4,-2.2 1,-0.2 -1,-0.2 0.890 108.6 52.0 -62.2 -38.6 47.0 19.1 59.4 411 160 B K H X S+ 0 0 62 -4,-2.1 4,-2.3 -5,-0.2 -2,-0.2 0.902 105.2 55.3 -66.9 -37.7 50.7 19.8 58.6 412 161 B M H <>S+ 0 0 0 -4,-2.1 5,-2.2 1,-0.2 4,-0.3 0.925 109.2 47.8 -59.8 -42.8 51.2 16.2 57.5 413 162 B Q H ><5S+ 0 0 23 -4,-1.9 3,-1.4 1,-0.2 -1,-0.2 0.919 109.9 52.6 -61.5 -44.8 48.3 16.6 55.0 414 163 B E H 3<5S+ 0 0 144 -4,-2.2 -2,-0.2 1,-0.3 -1,-0.2 0.866 106.0 53.8 -58.8 -38.8 49.8 19.9 53.8 415 164 B L T 3<5S- 0 0 10 -4,-2.3 -1,-0.3 -5,-0.1 -2,-0.2 0.490 125.1-103.1 -75.6 -5.6 53.1 18.2 53.1 416 165 B G T < 5 + 0 0 19 -3,-1.4 -3,-0.2 -4,-0.3 -27,-0.2 0.594 58.3 167.1 98.9 10.5 51.3 15.6 51.0 417 166 B A < - 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0 0 7 -5,-1.3 -1,-0.3 -6,-0.2 -20,-0.3 -0.961 35.2-160.3-104.8 128.5 41.5 6.4 63.0 473 222 B A + 0 0 12 -22,-3.2 -205,-2.4 -2,-0.5 -210,-0.4 0.519 66.8 20.9 -87.4 -10.3 41.9 4.2 60.0 474 223 B A E -l 268 0F 3 -207,-0.3 -21,-0.4 -23,-0.3 2,-0.3 -0.984 57.3-161.2-156.5 162.5 44.4 1.7 61.3 475 224 B T E -l 269 0F 5 -207,-2.6 -205,-2.9 -2,-0.3 2,-0.4 -0.906 21.8-119.4-144.9 158.5 45.8 0.2 64.5 476 225 B F E +l 270 0F 21 -2,-0.3 12,-0.4 -207,-0.2 2,-0.3 -0.906 34.5 170.8-106.4 133.5 48.9 -1.7 65.5 477 226 B G - 0 0 4 -207,-2.5 -205,-0.5 -2,-0.4 2,-0.4 -0.841 28.8-106.6-133.3 173.4 48.8 -5.2 67.0 478 227 B A B -t 489 0H 7 10,-2.2 12,-2.6 -2,-0.3 13,-0.3 -0.822 18.3-178.7-105.6 143.5 51.1 -8.1 67.9 479 228 B V + 0 0 38 -2,-0.4 -1,-0.2 10,-0.2 12,-0.1 0.814 65.9 90.3 -93.7 -48.2 51.6 -11.4 66.2 480 229 B K S S- 0 0 127 2,-0.1 -2,-0.1 1,-0.1 -192,-0.0 -0.048 83.2-123.9 -49.3 142.2 54.1 -12.6 68.8 481 230 B K S S+ 0 0 216 1,-0.1 2,-0.4 8,-0.1 -1,-0.1 0.963 99.6 55.7 -52.1 -58.5 53.0 -14.5 72.0 482 231 B A S S+ 0 0 77 1,-0.0 2,-0.2 0, 0.0 -2,-0.1 -0.684 73.7 162.2 -83.5 126.5 54.6 -12.0 74.3 483 232 B S - 0 0 67 -2,-0.4 5,-0.0 4,-0.1 3,-0.0 -0.640 32.1 -99.6-131.2-173.9 53.5 -8.3 73.9 484 233 B A > - 0 0 50 -2,-0.2 3,-2.1 1,-0.1 -6,-0.1 -0.684 52.6 -67.3-111.3 166.3 53.5 -4.9 75.8 485 234 B P T 3 S+ 0 0 89 0, 0.0 -28,-0.5 0, 0.0 3,-0.1 -0.273 122.8 12.9 -56.2 126.1 50.8 -3.0 77.8 486 235 B G T 3 S+ 0 0 0 1,-0.3 2,-0.5 -28,-0.1 -22,-0.1 0.092 98.5 117.9 94.8 -22.5 48.1 -1.8 75.5 487 236 B Q < - 0 0 62 -3,-2.1 2,-0.3 -10,-0.1 -1,-0.3 -0.692 48.6-162.1 -83.1 125.9 49.2 -4.0 72.6 488 237 B I - 0 0 6 -2,-0.5 -10,-2.2 -12,-0.4 -4,-0.0 -0.815 25.8-103.9-108.3 144.7 46.5 -6.6 71.6 489 238 B S B > -t 478 0H 38 -2,-0.3 4,-2.7 -12,-0.2 -10,-0.2 -0.334 33.3-115.6 -63.4 152.2 47.2 -9.7 69.6 490 239 B V H > S+ 0 0 9 -12,-2.6 4,-3.0 1,-0.2 5,-0.2 0.888 115.2 54.1 -60.9 -35.1 46.1 -9.5 66.0 491 240 B A H > S+ 0 0 55 -13,-0.3 4,-2.1 1,-0.2 -1,-0.2 0.932 113.0 42.8 -63.3 -44.6 43.4 -12.2 66.5 492 241 B D H > S+ 0 0 64 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.868 113.2 53.2 -68.9 -36.1 41.9 -10.4 69.5 493 242 B L H X S+ 0 0 0 -4,-2.7 4,-2.8 2,-0.2 5,-0.3 0.953 109.2 47.9 -64.5 -46.7 42.2 -7.1 67.7 494 243 B R H X S+ 0 0 50 -4,-3.0 4,-2.4 1,-0.2 5,-0.2 0.925 110.6 53.9 -60.2 -42.4 40.3 -8.4 64.6 495 244 B T H X S+ 0 0 58 -4,-2.1 4,-2.3 -5,-0.2 -1,-0.2 0.943 113.5 40.0 -56.2 -50.5 37.7 -9.9 67.0 496 245 B V H X S+ 0 0 0 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.926 114.6 51.5 -69.8 -42.5 37.0 -6.5 68.7 497 246 B L H X S+ 0 0 4 -4,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.891 112.5 47.6 -60.5 -38.2 37.2 -4.4 65.5 498 247 B T H X S+ 0 0 48 -4,-2.4 4,-2.6 -5,-0.3 -1,-0.2 0.927 109.5 52.2 -70.3 -43.2 34.7 -6.7 63.9 499 248 B I H < S+ 0 0 16 -4,-2.3 4,-0.4 -5,-0.2 -2,-0.2 0.916 113.2 45.5 -57.6 -44.4 32.3 -6.7 66.9 500 249 B L H >< S+ 0 0 22 -4,-2.6 3,-0.9 2,-0.2 -1,-0.2 0.911 112.6 50.4 -66.0 -40.2 32.4 -2.9 66.8 501 250 B H H 3< S+ 0 0 77 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.885 115.8 42.2 -64.8 -37.8 31.9 -2.8 63.0 502 251 B Q T 3< 0 0 147 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.350 360.0 360.0 -92.6 4.8 28.9 -5.2 63.2 503 252 B A < 0 0 61 -3,-0.9 -1,-0.2 -4,-0.4 -2,-0.1 0.708 360.0 360.0 -67.8 360.0 27.4 -3.5 66.3