==== 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 19-FEB-04 1SFJ . 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 . 460 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19995.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 354 77.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 20.0 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 . 1 0.2 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 . 36 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 139 30.2 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 3 1 3 3 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 0 2 2 6 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 1 1 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 0.000 360.0 360.0 360.0 168.4 116.0 -3.1 -107.8 2 4 A V - 0 0 8 224,-0.2 2,-0.4 201,-0.1 201,-0.2 -0.639 360.0-144.8 -84.0 131.5 113.2 -5.6 -108.5 3 5 A E E -a 203 0A 44 199,-2.4 201,-2.2 -2,-0.4 2,-0.5 -0.768 13.4-132.6 -96.0 136.4 113.9 -8.8 -110.6 4 6 A V E -a 204 0A 0 -2,-0.4 23,-2.0 199,-0.2 24,-1.8 -0.768 18.6-158.9 -91.8 125.2 111.3 -10.1 -112.9 5 7 A V E -ab 205 28A 0 199,-3.2 201,-3.4 -2,-0.5 2,-0.6 -0.868 6.1-155.6-106.7 134.1 110.5 -13.8 -112.8 6 8 A A E -ab 206 29A 0 22,-2.3 24,-2.9 -2,-0.4 2,-0.5 -0.946 16.0-148.0-106.4 122.3 108.9 -15.7 -115.6 7 9 A T E -ab 207 30A 2 199,-1.8 201,-0.5 -2,-0.6 2,-0.3 -0.820 20.3-179.2 -95.1 124.1 107.2 -18.8 -114.3 8 10 A I E - b 0 31A 7 22,-2.5 24,-2.1 -2,-0.5 -2,-0.0 -0.891 22.4-167.3-124.2 157.4 107.1 -21.8 -116.6 9 11 A T + 0 0 46 -2,-0.3 24,-0.1 22,-0.1 22,-0.1 -0.666 30.9 151.6-142.3 77.7 105.7 -25.3 -116.4 10 12 A P 0 0 29 0, 0.0 25,-0.0 0, 0.0 21,-0.0 0.428 360.0 360.0 -82.7-141.4 107.1 -27.5 -119.3 11 13 A Q 0 0 169 25,-0.0 22,-0.1 36,-0.0 25,-0.0 -0.565 360.0 360.0-155.7 360.0 107.8 -31.3 -119.6 12 ! 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 13 18 A E >> 0 0 184 0, 0.0 4,-1.5 0, 0.0 3,-1.1 0.000 360.0 360.0 360.0 -45.8 110.7 -26.1 -128.1 14 19 A T H 3> + 0 0 83 1,-0.3 4,-1.6 2,-0.2 5,-0.1 0.784 360.0 58.0 -58.4 -26.5 108.0 -23.6 -128.9 15 20 A L H 3> S+ 0 0 38 2,-0.2 4,-1.7 1,-0.2 -1,-0.3 0.781 102.1 52.5 -74.4 -28.2 108.4 -22.4 -125.3 16 21 A I H <> S+ 0 0 64 -3,-1.1 4,-1.8 2,-0.2 -1,-0.2 0.798 105.5 57.2 -74.3 -28.8 112.1 -21.7 -125.9 17 22 A Q H X S+ 0 0 136 -4,-1.5 4,-0.6 1,-0.2 -2,-0.2 0.940 110.7 41.9 -64.5 -47.1 110.8 -19.7 -128.9 18 23 A K H X S+ 0 0 81 -4,-1.6 4,-1.1 2,-0.2 -2,-0.2 0.778 111.7 55.6 -72.6 -29.8 108.7 -17.6 -126.5 19 24 A I H >< S+ 0 0 3 -4,-1.7 3,-1.9 2,-0.2 4,-0.4 0.996 106.0 46.9 -67.8 -62.7 111.3 -17.2 -123.8 20 25 A N H >< S+ 0 0 111 -4,-1.8 3,-0.6 1,-0.3 -1,-0.2 0.735 106.3 64.2 -51.4 -20.9 114.1 -15.8 -125.9 21 26 A H H 3< S+ 0 0 146 -4,-0.6 3,-0.3 1,-0.2 -1,-0.3 0.895 111.5 33.6 -68.8 -39.4 111.4 -13.4 -127.2 22 27 A R T XX S+ 0 0 36 -3,-1.9 3,-2.3 -4,-1.1 4,-0.8 0.151 82.6 123.6-100.6 16.8 111.0 -12.0 -123.7 23 28 A I T <4 S+ 0 0 40 -3,-0.6 3,-0.4 -4,-0.4 -1,-0.2 0.780 72.8 52.3 -49.4 -33.6 114.7 -12.4 -122.8 24 29 A D T 34 S+ 0 0 148 -3,-0.3 -1,-0.3 1,-0.2 -2,-0.1 0.620 108.7 50.4 -80.5 -12.5 115.1 -8.7 -122.1 25 30 A A T <4 S+ 0 0 8 -3,-2.3 2,-0.5 1,-0.0 -1,-0.2 0.473 97.7 85.9 -99.9 -5.5 112.1 -8.8 -119.7 26 31 A I < + 0 0 2 -4,-0.8 -21,-0.1 -3,-0.4 3,-0.1 -0.875 32.1 156.0-108.4 120.4 113.5 -11.8 -117.8 27 32 A D S S+ 0 0 51 -23,-2.0 28,-2.5 -2,-0.5 2,-0.3 0.565 80.7 27.1-105.8 -22.1 116.0 -11.5 -114.9 28 33 A V E -bc 5 55A 0 -24,-1.8 -22,-2.3 26,-0.3 2,-0.6 -0.968 65.2-154.9-147.4 126.4 115.0 -14.9 -113.4 29 34 A L E -bc 6 56A 0 26,-3.0 28,-3.3 -2,-0.3 2,-0.8 -0.900 14.0-155.2-103.0 122.7 113.5 -18.0 -115.0 30 35 A E E -bc 7 57A 3 -24,-2.9 -22,-2.5 -2,-0.6 2,-1.1 -0.865 1.7-160.2-103.7 107.4 111.6 -20.1 -112.6 31 36 A L E -bc 8 58A 0 26,-3.3 28,-1.8 -2,-0.8 2,-0.3 -0.725 7.4-160.0 -86.4 96.4 111.4 -23.7 -113.6 32 37 A R E + c 0 59A 27 -24,-2.1 28,-0.2 -2,-1.1 26,-0.0 -0.599 15.2 174.8 -72.8 137.0 108.4 -25.2 -111.8 33 38 A I > + 0 0 0 26,-2.6 3,-1.6 -2,-0.3 27,-0.2 0.582 52.7 95.0-119.5 -17.1 108.9 -28.9 -111.7 34 39 A D T 3 S+ 0 0 5 25,-0.8 36,-0.2 1,-0.3 26,-0.1 0.494 72.4 76.3 -56.3 -0.6 106.0 -30.1 -109.5 35 40 A Q T 3 S+ 0 0 28 34,-0.1 2,-0.4 2,-0.1 -1,-0.3 0.222 80.3 81.7 -96.0 15.0 104.0 -30.7 -112.7 36 41 A F S X S- 0 0 26 -3,-1.6 3,-0.7 -25,-0.0 2,-0.4 -0.973 81.4-123.2-120.1 134.7 105.9 -33.9 -113.6 37 42 A E T 3 S+ 0 0 170 -2,-0.4 -2,-0.1 1,-0.3 32,-0.0 -0.614 92.1 0.4 -78.3 130.0 105.1 -37.3 -112.0 38 43 A N T 3 S- 0 0 100 -2,-0.4 -1,-0.3 1,-0.1 2,-0.1 0.956 87.3-163.2 59.5 54.6 108.0 -38.9 -110.3 39 44 A V < - 0 0 11 -3,-0.7 2,-0.3 -6,-0.1 -1,-0.1 -0.412 3.9-161.6 -70.1 145.4 110.5 -36.1 -111.0 40 45 A T > - 0 0 50 -2,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.908 30.8-121.8-125.9 153.9 114.2 -36.9 -110.6 41 46 A V H > S+ 0 0 26 -2,-0.3 4,-3.0 1,-0.2 5,-0.2 0.827 116.9 57.9 -62.2 -30.0 117.2 -34.6 -110.2 42 47 A D H > S+ 0 0 123 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.929 107.0 45.5 -64.8 -46.7 118.5 -36.3 -113.3 43 48 A Q H > S+ 0 0 94 2,-0.2 4,-1.7 1,-0.2 -2,-0.2 0.927 114.2 49.1 -61.5 -47.1 115.4 -35.3 -115.3 44 49 A V H X S+ 0 0 2 -4,-2.5 4,-2.5 1,-0.2 3,-0.5 0.942 110.3 50.2 -57.1 -50.8 115.6 -31.7 -113.9 45 50 A A H X S+ 0 0 29 -4,-3.0 4,-1.8 1,-0.3 -1,-0.2 0.808 108.1 54.6 -58.9 -31.0 119.3 -31.5 -114.8 46 51 A E H < S+ 0 0 109 -4,-1.6 4,-0.4 2,-0.2 -1,-0.3 0.847 109.4 47.6 -72.6 -32.9 118.4 -32.7 -118.3 47 52 A M H >< S+ 0 0 29 -4,-1.7 3,-1.3 -3,-0.5 -2,-0.2 0.944 110.4 50.3 -71.1 -49.7 115.8 -29.9 -118.6 48 53 A I H >< S+ 0 0 15 -4,-2.5 3,-3.1 1,-0.3 -2,-0.2 0.912 103.8 57.2 -55.5 -48.5 118.1 -27.1 -117.4 49 54 A T T 3< S+ 0 0 109 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.700 101.4 60.7 -58.6 -17.0 121.0 -28.0 -119.7 50 55 A K T < 0 0 140 -3,-1.3 -1,-0.3 -4,-0.4 -2,-0.2 0.447 360.0 360.0 -88.4 -1.7 118.4 -27.5 -122.5 51 56 A L < 0 0 93 -3,-3.1 -2,-0.1 -4,-0.1 -3,-0.1 0.379 360.0 360.0-120.6 360.0 118.0 -23.9 -121.4 52 ! 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 53 62 A S 0 0 135 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -18.5 121.2 -13.8 -119.1 54 63 A F - 0 0 48 -26,-0.0 -26,-0.3 -25,-0.0 -27,-0.1 -0.918 360.0-110.1-125.3 151.3 118.8 -14.7 -116.3 55 64 A K E -c 28 0A 48 -28,-2.5 -26,-3.0 -2,-0.3 2,-0.6 -0.366 34.8-126.3 -70.1 157.4 119.2 -16.6 -113.0 56 65 A L E -c 29 0A 11 -28,-0.2 35,-2.6 32,-0.2 34,-1.9 -0.936 23.1-170.7-115.1 121.3 117.6 -20.0 -112.8 57 66 A L E -cd 30 91A 0 -28,-3.3 -26,-3.3 -2,-0.6 2,-0.5 -0.898 6.5-158.1-108.4 135.8 115.1 -20.7 -110.0 58 67 A V E -cd 31 92A 0 33,-2.8 35,-1.8 -2,-0.4 2,-0.4 -0.968 13.5-174.1-117.6 122.2 113.8 -24.3 -109.5 59 68 A T E -cd 32 93A 0 -28,-1.8 -26,-2.6 -2,-0.5 -25,-0.8 -0.959 19.4-171.3-125.0 130.8 110.6 -24.7 -107.6 60 69 A Y - 0 0 3 33,-0.6 2,-0.7 -2,-0.4 35,-0.2 -0.924 18.0-163.5-115.6 101.5 108.7 -27.7 -106.4 61 70 A R - 0 0 4 -2,-0.6 8,-2.3 5,-0.1 7,-0.5 -0.792 12.9-136.6 -93.9 115.8 105.3 -26.6 -105.2 62 71 A T B > > -j 69 0B 14 -2,-0.7 3,-3.0 5,-0.2 5,-1.9 -0.397 19.1-121.1 -68.6 140.3 103.5 -29.1 -103.0 63 72 A K G > 5S+ 0 0 113 6,-2.5 3,-1.3 1,-0.3 -1,-0.1 0.793 113.8 70.2 -51.2 -27.5 99.8 -29.6 -103.6 64 73 A L G 3 5S+ 0 0 123 5,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.407 105.8 39.4 -72.3 4.9 99.4 -28.5 -100.0 65 74 A Q G < 5S- 0 0 8 -3,-3.0 -1,-0.3 4,-0.1 -2,-0.2 0.051 134.4 -75.4-143.3 30.3 100.4 -25.1 -101.2 66 75 A G T < 5S+ 0 0 42 -3,-1.3 -3,-0.2 1,-0.3 -2,-0.1 0.277 100.7 114.6 94.1 -11.2 98.8 -24.5 -104.6 67 76 A G S - 0 0 96 -2,-0.4 4,-1.9 1,-0.1 5,-0.2 0.047 39.5-102.0 -54.2 171.7 106.1 -37.0 -98.8 73 82 A N H > S+ 0 0 64 2,-0.2 4,-2.1 3,-0.2 -1,-0.1 0.878 125.3 43.8 -66.3 -35.2 107.8 -34.6 -96.4 74 83 A D H > S+ 0 0 77 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.914 114.5 44.5 -76.7 -46.4 110.9 -36.8 -96.7 75 84 A S H > S+ 0 0 45 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.848 117.3 48.7 -67.7 -31.3 110.9 -37.4 -100.5 76 85 A Y H X S+ 0 0 8 -4,-1.9 4,-1.9 2,-0.2 -2,-0.2 0.960 111.9 47.8 -68.7 -52.7 110.1 -33.7 -101.0 77 86 A L H X S+ 0 0 1 -4,-2.1 4,-2.0 1,-0.2 -2,-0.2 0.847 111.5 50.2 -57.0 -39.6 112.9 -32.7 -98.6 78 87 A N H X S+ 0 0 84 -4,-2.4 4,-2.9 2,-0.2 -1,-0.2 0.846 107.4 54.0 -70.2 -33.7 115.4 -35.0 -100.2 79 88 A L H X S+ 0 0 9 -4,-1.4 4,-2.1 2,-0.2 -2,-0.2 0.890 108.6 49.8 -65.7 -38.7 114.6 -33.7 -103.7 80 89 A I H X S+ 0 0 0 -4,-1.9 4,-0.6 2,-0.2 -2,-0.2 0.923 113.2 46.0 -65.0 -44.4 115.3 -30.2 -102.4 81 90 A S H >< S+ 0 0 24 -4,-2.0 3,-1.0 1,-0.2 4,-0.2 0.907 112.7 49.4 -65.6 -42.7 118.6 -31.3 -101.0 82 91 A D H >< S+ 0 0 75 -4,-2.9 3,-2.3 1,-0.2 4,-0.4 0.849 97.1 70.0 -65.6 -33.7 119.5 -33.2 -104.2 83 92 A L H >< S+ 0 0 0 -4,-2.1 3,-1.3 1,-0.3 -1,-0.2 0.799 84.0 74.3 -52.7 -29.1 118.6 -30.2 -106.3 84 93 A A T << S+ 0 0 0 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.760 83.4 66.3 -57.0 -27.6 121.7 -28.6 -104.8 85 94 A N T < S+ 0 0 80 -3,-2.3 2,-0.6 -4,-0.2 -1,-0.2 0.789 77.1 93.0 -67.9 -29.3 124.0 -30.8 -107.0 86 95 A I X - 0 0 17 -3,-1.3 3,-1.1 -4,-0.4 -44,-0.0 -0.558 61.2-160.7 -71.7 115.1 122.9 -29.2 -110.3 87 96 A N T 3 S+ 0 0 144 -2,-0.6 -1,-0.2 1,-0.2 -2,-0.0 0.846 85.1 63.6 -64.0 -37.9 125.4 -26.4 -111.0 88 97 A G T 3 S+ 0 0 41 -43,-0.1 2,-0.5 -33,-0.0 -1,-0.2 0.551 83.6 94.7 -66.0 -8.4 123.1 -24.6 -113.5 89 98 A I < + 0 0 1 -3,-1.1 -32,-0.1 -6,-0.2 3,-0.1 -0.759 44.1 172.8 -87.9 124.7 120.6 -23.9 -110.7 90 99 A D + 0 0 68 -34,-1.9 28,-3.6 -2,-0.5 2,-0.4 0.769 66.7 30.2 -99.7 -32.4 121.0 -20.5 -109.0 91 100 A M E -de 57 118A 0 -35,-2.6 -33,-2.8 26,-0.2 2,-0.4 -0.992 60.0-167.2-135.7 136.5 118.0 -20.4 -106.7 92 101 A I E -de 58 119A 0 26,-2.1 28,-2.4 -2,-0.4 2,-0.6 -0.955 15.4-140.8-121.9 139.3 116.0 -23.1 -105.0 93 102 A D E -de 59 120A 0 -35,-1.8 -33,-0.6 -2,-0.4 2,-0.5 -0.888 17.8-176.5-104.2 118.4 112.5 -22.7 -103.4 94 103 A I E - e 0 121A 0 26,-1.9 28,-2.0 -2,-0.6 2,-0.1 -0.963 23.0-128.5-114.6 127.7 111.9 -24.5 -100.1 95 104 A E E - e 0 122A 2 -2,-0.5 2,-0.3 26,-0.2 28,-0.2 -0.335 15.9-146.4 -76.1 155.9 108.4 -24.2 -98.5 96 105 A W + 0 0 16 26,-2.6 28,-0.3 -2,-0.1 2,-0.2 -0.899 25.4 155.0-122.5 152.4 107.6 -23.2 -95.0 97 106 A Q > - 0 0 35 -2,-0.3 3,-2.2 26,-0.1 26,-0.0 -0.640 46.5-119.2-177.3 113.1 104.8 -24.3 -92.6 98 107 A A T 3 S+ 0 0 73 1,-0.3 4,-0.2 -2,-0.2 -1,-0.1 0.658 110.8 62.2 -24.6 -48.9 104.9 -24.1 -88.8 99 108 A D T 3 S+ 0 0 138 2,-0.1 -1,-0.3 -3,-0.1 2,-0.0 0.351 83.8 126.9 -69.1 10.7 104.5 -27.9 -88.2 100 109 A I S < S- 0 0 13 -3,-2.2 2,-1.6 1,-0.1 3,-0.1 -0.303 77.2-107.9 -68.8 149.9 107.7 -28.1 -90.2 101 110 A D > - 0 0 81 1,-0.2 4,-2.4 2,-0.1 5,-0.2 -0.672 39.0-163.7 -81.1 92.2 110.7 -30.1 -88.7 102 111 A I H >> S+ 0 0 95 -2,-1.6 4,-2.4 1,-0.2 3,-0.9 0.916 79.2 45.5 -40.8 -78.1 112.7 -27.0 -87.9 103 112 A E H 3> S+ 0 0 159 1,-0.3 4,-1.9 2,-0.2 -1,-0.2 0.832 113.9 50.8 -35.1 -53.2 116.2 -28.5 -87.4 104 113 A K H 3> S+ 0 0 54 2,-0.2 4,-2.8 1,-0.2 -1,-0.3 0.911 112.2 47.3 -55.5 -46.6 115.9 -30.6 -90.5 105 114 A H H <>S+ 0 0 0 -4,-1.7 5,-1.9 1,-0.2 3,-0.7 0.879 112.2 48.5 -62.2 -39.3 121.9 -25.5 -100.2 113 122 A Q H ><5S+ 0 0 51 -4,-2.1 3,-1.9 1,-0.2 -1,-0.2 0.803 102.3 63.6 -71.0 -26.9 123.8 -22.3 -99.3 114 123 A Q H 3<5S+ 0 0 141 -4,-1.5 -1,-0.2 1,-0.3 -2,-0.2 0.717 102.2 50.9 -67.4 -21.6 126.9 -24.5 -98.9 115 124 A Y T <<5S- 0 0 104 -3,-0.7 -1,-0.3 -4,-0.7 -2,-0.2 0.129 123.3-110.1 -99.8 16.9 126.5 -25.2 -102.6 116 125 A N T < 5 + 0 0 149 -3,-1.9 2,-0.4 1,-0.2 -3,-0.2 0.860 68.5 148.9 57.1 38.7 126.2 -21.4 -103.3 117 126 A K < - 0 0 13 -5,-1.9 2,-0.5 -26,-0.0 -26,-0.2 -0.853 51.3-121.9-101.8 137.7 122.5 -21.7 -104.1 118 127 A E E -e 91 0A 54 -28,-3.6 -26,-2.1 -2,-0.4 2,-0.4 -0.710 31.7-141.8 -79.9 125.2 120.3 -18.7 -103.3 119 128 A V E -e 92 0A 0 -2,-0.5 30,-2.6 -28,-0.2 29,-1.0 -0.742 16.9-168.9 -95.5 136.0 117.6 -19.9 -101.0 120 129 A I E -ef 93 149A 0 -28,-2.4 -26,-1.9 -2,-0.4 2,-0.5 -0.925 6.1-162.2-124.1 102.6 114.0 -18.8 -101.1 121 130 A I E -ef 94 150A 0 28,-2.3 30,-3.3 -2,-0.5 2,-0.3 -0.754 23.9-172.4 -84.4 123.7 111.9 -19.9 -98.2 122 131 A S E -ef 95 151A 0 -28,-2.0 -26,-2.6 -2,-0.5 2,-0.3 -0.867 23.4-170.0-125.6 158.2 108.2 -19.5 -99.2 123 132 A H E - f 0 152A 45 28,-1.6 30,-2.4 -2,-0.3 2,-0.3 -0.981 9.5-166.9-145.7 129.8 104.7 -19.7 -97.9 124 133 A H E + f 0 153A 23 -2,-0.3 2,-0.2 -28,-0.3 30,-0.2 -0.866 12.7 178.4-118.9 151.8 101.4 -19.6 -99.8 125 134 A N E + f 0 154A 32 28,-1.1 30,-1.8 -2,-0.3 3,-0.3 -0.711 3.4 175.2-151.9 91.9 97.8 -19.2 -98.7 126 135 A F S S+ 0 0 63 -2,-0.2 3,-0.1 1,-0.2 28,-0.1 0.408 76.7 62.0 -79.3 2.2 95.3 -19.2 -101.6 127 136 A E S S- 0 0 133 1,-0.3 2,-0.3 28,-0.0 -1,-0.2 0.779 112.5 -31.1 -99.4 -33.7 92.3 -19.0 -99.1 128 137 A S - 0 0 43 -3,-0.3 27,-1.0 33,-0.0 -1,-0.3 -0.985 55.3 -94.4-170.3 179.5 92.8 -15.7 -97.4 129 138 A T - 0 0 11 -2,-0.3 28,-0.1 25,-0.2 3,-0.1 -0.935 38.4-135.3-115.8 110.6 95.1 -12.9 -96.1 130 139 A P - 0 0 30 0, 0.0 5,-0.1 0, 0.0 -5,-0.0 -0.133 39.1 -81.3 -58.8 156.5 96.0 -13.2 -92.4 131 140 A P > - 0 0 80 0, 0.0 4,-2.0 0, 0.0 3,-0.3 -0.099 49.2 -99.4 -54.6 161.2 95.9 -10.0 -90.2 132 141 A L H >> S+ 0 0 53 1,-0.2 4,-2.9 2,-0.2 3,-0.5 0.928 123.1 51.1 -48.7 -56.4 98.9 -7.7 -90.5 133 142 A D H 3> S+ 0 0 105 1,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.857 110.5 49.2 -51.9 -40.9 100.5 -9.0 -87.3 134 143 A E H 3> S+ 0 0 84 -3,-0.3 4,-2.8 2,-0.2 -1,-0.3 0.836 111.0 50.6 -69.9 -32.9 100.2 -12.6 -88.5 135 144 A L H < S+ 0 0 88 -4,-1.5 3,-0.5 2,-0.2 4,-0.5 0.938 107.2 48.7 -59.8 -52.9 109.6 -13.6 -89.1 141 150 A K H >< S+ 0 0 78 -4,-2.4 3,-1.1 1,-0.2 4,-0.3 0.898 111.5 51.4 -56.1 -43.5 109.5 -17.4 -88.7 142 151 A M H >< S+ 0 0 0 -4,-1.8 3,-0.7 1,-0.2 -1,-0.2 0.768 106.4 52.5 -68.3 -27.1 110.7 -17.8 -92.3 143 152 A Q G X< S+ 0 0 25 -4,-1.4 3,-1.3 -3,-0.5 -1,-0.2 0.435 86.0 86.2 -89.5 1.6 113.7 -15.5 -91.9 144 153 A K G < S+ 0 0 117 -3,-1.1 -1,-0.2 -4,-0.5 -2,-0.2 0.727 84.2 57.3 -71.3 -21.2 114.9 -17.4 -88.9 145 154 A F G < S- 0 0 10 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.1 0.225 110.3-125.7 -92.2 14.6 116.7 -19.8 -91.2 146 155 A N < + 0 0 119 -3,-1.3 -3,-0.1 1,-0.1 -2,-0.1 0.906 45.8 172.8 37.8 67.6 118.6 -16.8 -92.7 147 156 A P - 0 0 9 0, 0.0 32,-0.2 0, 0.0 -27,-0.1 -0.363 44.9-112.2 -91.8 176.2 117.7 -17.6 -96.3 148 157 A E S S+ 0 0 58 -29,-1.0 31,-1.8 1,-0.3 2,-0.3 0.916 99.6 16.4 -75.1 -44.1 118.5 -15.3 -99.3 149 158 A Y E -fg 120 179A 0 -30,-2.6 -28,-2.3 29,-0.2 2,-0.5 -0.970 62.1-152.2-132.8 144.8 114.8 -14.5 -99.8 150 159 A V E -fg 121 180A 0 29,-1.8 31,-2.4 -2,-0.3 2,-0.4 -0.970 21.9-164.7-114.0 127.4 111.6 -14.8 -97.8 151 160 A K E +fg 122 181A 8 -30,-3.3 -28,-1.6 -2,-0.5 2,-0.4 -0.965 13.3 176.3-122.0 133.2 108.5 -15.2 -99.9 152 161 A L E -fg 123 182A 3 29,-2.6 31,-2.8 -2,-0.4 2,-0.5 -0.919 2.5-178.8-138.7 109.4 104.9 -14.8 -98.9 153 162 A A E +fg 124 183A 3 -30,-2.4 -28,-1.1 -2,-0.4 2,-0.3 -0.913 14.2 172.5-107.6 131.1 101.9 -15.1 -101.3 154 163 A V E -fg 125 184A 2 29,-2.9 31,-3.0 -2,-0.5 -25,-0.2 -0.982 33.0-116.8-141.4 151.6 98.4 -14.6 -99.9 155 164 A M - 0 0 32 -30,-1.8 2,-0.1 -27,-1.0 31,-0.1 -0.764 28.3-149.4 -91.7 116.4 94.8 -14.2 -101.1 156 165 A P - 0 0 6 0, 0.0 32,-0.1 0, 0.0 3,-0.1 -0.492 16.5-174.7 -81.1 156.3 93.2 -10.9 -100.4 157 166 A H S S+ 0 0 125 1,-0.3 2,-0.3 -2,-0.1 3,-0.0 0.344 73.5 6.7-125.0 -6.6 89.4 -10.6 -99.9 158 167 A N S >> S- 0 0 72 1,-0.1 4,-0.8 30,-0.0 3,-0.5 -0.958 88.4 -85.4-164.1 173.3 89.3 -6.9 -99.7 159 168 A K H >> S+ 0 0 30 -2,-0.3 4,-2.0 1,-0.2 3,-1.0 0.885 121.0 57.4 -57.9 -42.8 91.5 -3.7 -100.1 160 169 A N H 3> S+ 0 0 54 1,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.827 98.8 58.9 -60.5 -33.8 92.8 -3.9 -96.6 161 170 A D H <> S+ 0 0 19 -3,-0.5 4,-1.5 1,-0.2 -1,-0.3 0.802 108.1 49.1 -63.4 -28.7 94.2 -7.4 -97.1 162 171 A V H X S+ 0 0 36 -4,-3.0 4,-0.7 1,-0.2 3,-0.6 0.907 113.7 52.0 -54.0 -45.3 108.3 -2.9 -92.7 172 181 A F H >X S+ 0 0 14 -4,-2.5 3,-1.8 -5,-0.3 4,-1.4 0.947 106.1 51.2 -58.1 -52.1 110.3 -6.0 -93.2 173 182 A S H 3< S+ 0 0 32 -4,-2.6 -1,-0.2 26,-0.3 -2,-0.2 0.689 107.9 56.9 -61.7 -16.7 112.5 -4.6 -96.0 174 183 A D H << S+ 0 0 94 -4,-1.0 -1,-0.3 -3,-0.6 -2,-0.2 0.632 121.2 22.4 -89.0 -14.9 113.2 -1.7 -93.6 175 184 A T H << S+ 0 0 91 -3,-1.8 -2,-0.2 -4,-0.7 -3,-0.1 0.785 104.2 73.5-112.5 -65.3 114.5 -3.9 -90.8 176 185 A M < - 0 0 53 -4,-1.4 4,-0.1 -5,-0.2 0, 0.0 -0.081 63.6-141.0 -58.2 150.9 115.8 -7.2 -91.9 177 186 A D S S+ 0 0 178 2,-0.1 2,-0.3 -3,-0.0 -1,-0.1 0.027 80.1 95.1 -98.1 22.5 119.1 -7.8 -93.8 178 187 A C S S- 0 0 21 -6,-0.2 2,-0.2 -28,-0.0 -29,-0.2 -0.844 83.4-110.5-112.9 149.8 117.2 -10.4 -95.8 179 188 A K E -g 149 0A 100 -31,-1.8 -29,-1.8 -2,-0.3 2,-0.4 -0.556 35.6-148.6 -79.2 146.6 115.5 -9.9 -99.2 180 189 A V E -gh 150 201A 1 20,-0.5 22,-2.6 -31,-0.2 23,-0.4 -0.915 16.1-168.3-123.4 146.7 111.7 -10.0 -99.1 181 190 A V E -g 151 0A 0 -31,-2.4 -29,-2.6 -2,-0.4 2,-0.5 -0.951 10.9-177.7-133.3 112.4 109.0 -11.0 -101.6 182 191 A G E -g 152 0A 0 -2,-0.4 2,-0.4 21,-0.2 -29,-0.2 -0.933 0.7-176.1-114.7 132.1 105.4 -10.1 -100.9 183 192 A I E -g 153 0A 7 -31,-2.8 -29,-2.9 -2,-0.5 2,-0.7 -0.959 15.7-169.2-133.6 119.5 102.5 -11.2 -103.1 184 193 A S E -g 154 0A 0 5,-0.5 9,-0.3 -2,-0.4 8,-0.3 -0.932 34.4-140.4 -99.8 115.0 98.8 -10.3 -102.8 185 194 A M + 0 0 4 -31,-3.0 4,-0.5 -2,-0.7 30,-0.2 -0.113 55.5 42.2 -74.7 174.5 97.2 -12.6 -105.3 186 195 A S S > S- 0 0 28 28,-1.4 3,-1.2 2,-0.2 4,-0.2 0.127 100.7 -74.0 73.5 168.2 94.3 -12.0 -107.7 187 196 A K G > S+ 0 0 83 1,-0.3 3,-1.6 2,-0.2 4,-0.3 0.823 131.1 68.8 -65.2 -27.7 93.8 -8.9 -109.9 188 197 A L G 3 S+ 0 0 42 1,-0.3 -1,-0.3 2,-0.1 3,-0.3 0.803 107.4 38.3 -58.8 -29.7 92.7 -7.2 -106.7 189 198 A G G X> S+ 0 0 0 -3,-1.2 3,-2.4 -4,-0.5 4,-0.7 0.294 77.4 115.9-106.1 10.6 96.4 -7.5 -105.6 190 199 A L H X> + 0 0 3 -3,-1.6 4,-2.2 1,-0.3 3,-0.8 0.803 68.4 69.5 -48.1 -33.0 98.0 -6.8 -108.9 191 200 A I H 3> S+ 0 0 2 -4,-0.3 4,-2.5 -3,-0.3 -1,-0.3 0.838 91.4 58.3 -56.7 -34.7 99.5 -3.7 -107.3 192 201 A S H <4 S+ 0 0 0 -3,-2.4 -1,-0.3 -8,-0.3 -2,-0.2 0.872 109.9 44.7 -64.4 -35.1 101.8 -5.9 -105.1 193 202 A R H X< S+ 0 0 4 -3,-0.8 3,-0.6 -4,-0.7 -2,-0.2 0.898 118.7 39.1 -74.8 -44.8 103.2 -7.4 -108.3 194 203 A T H 3< S+ 0 0 2 -4,-2.2 3,-0.3 1,-0.2 35,-0.2 0.849 125.0 36.0 -77.0 -36.2 103.8 -4.2 -110.3 195 204 A A T 3X S+ 0 0 0 -4,-2.5 4,-1.1 -5,-0.2 3,-0.4 -0.034 77.8 123.5-107.7 29.7 104.9 -2.0 -107.5 196 205 A Q T <4>S+ 0 0 1 -3,-0.6 5,-2.7 1,-0.2 3,-0.3 0.851 74.6 51.1 -57.0 -38.8 106.9 -4.7 -105.6 197 206 A G T >45S+ 0 0 32 -3,-0.3 3,-1.6 1,-0.2 -1,-0.2 0.820 98.6 64.9 -70.2 -31.9 110.0 -2.6 -105.8 198 207 A V T 345S+ 0 0 24 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.872 108.4 40.9 -58.0 -38.0 108.4 0.5 -104.4 199 208 A F T 3<5S- 0 0 0 -4,-1.1 -26,-0.3 -3,-0.3 -1,-0.3 0.098 128.8 -89.9-101.9 22.8 107.8 -1.3 -101.1 200 209 A G T < 5S+ 0 0 29 -3,-1.6 -20,-0.5 1,-0.3 -3,-0.2 0.394 73.5 153.2 89.2 -3.6 111.2 -3.1 -100.9 201 210 A G B < -h 180 0A 5 -5,-2.7 -1,-0.3 -6,-0.2 -20,-0.2 -0.292 28.8-164.9 -61.0 143.7 110.2 -6.3 -102.7 202 211 A A + 0 0 13 -22,-2.6 -199,-2.4 1,-0.2 2,-0.3 0.690 68.1 35.0-104.2 -21.7 113.0 -8.0 -104.5 203 212 A L E -a 3 0A 0 -23,-0.4 2,-0.4 -201,-0.2 -1,-0.2 -0.986 55.8-174.0-136.3 142.6 111.2 -10.4 -106.8 204 213 A T E -a 4 0A 2 -201,-2.2 -199,-3.2 -2,-0.3 2,-0.5 -0.996 18.2-141.2-137.3 131.2 108.0 -10.2 -108.8 205 214 A Y E +a 5 0A 3 -2,-0.4 12,-0.3 -201,-0.2 2,-0.2 -0.817 25.6 162.3-102.5 130.8 106.5 -13.1 -110.8 206 215 A G E -a 6 0A 0 -201,-3.4 -199,-1.8 -2,-0.5 12,-0.3 -0.559 29.8-108.6-124.4-170.9 104.8 -12.9 -114.2 207 216 A C E -ai 7 218A 3 10,-2.4 12,-3.1 -201,-0.2 13,-0.4 -0.736 5.6-136.9-122.9 172.7 103.9 -15.4 -116.9 208 217 A I S S- 0 0 16 -201,-0.5 10,-0.1 2,-0.4 -200,-0.1 0.231 92.0 -30.8-110.9 9.6 105.1 -16.3 -120.4 209 218 A G S S+ 0 0 48 1,-0.2 9,-0.1 8,-0.0 -2,-0.1 -0.222 129.9 32.5 177.0 -72.9 101.6 -16.8 -121.9 210 219 A E S S- 0 0 148 7,-0.1 -2,-0.4 1,-0.0 -1,-0.2 -0.888 95.1 -94.4-109.2 139.1 98.9 -17.9 -119.5 211 220 A P - 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