==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=27-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 02-MAY-00 1EX9 . COMPND 2 MOLECULE: LACTONIZING LIPASE; . SOURCE 2 ORGANISM_SCIENTIFIC: PSEUDOMONAS AERUGINOSA; . AUTHOR M.NARDINI,D.A.LANG,K.LIEBETON,K.-E.JAEGER,B.W.DIJKSTRA . 285 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11886.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 193 67.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 29 10.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 2.8 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 . 3 1.1 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 . 19 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 88 30.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 1.4 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 1 0 1 2 0 1 1 0 0 1 0 0 0 0 1 0 0 1 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 2 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 PARALLEL BRIDGES PER LADDER . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 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 S 0 0 110 0, 0.0 3,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-169.3 31.7 -5.1 36.6 2 2 A T > + 0 0 81 37,-0.1 3,-2.2 1,-0.1 36,-0.1 0.216 360.0 116.2-119.4 7.1 29.9 -2.7 34.3 3 3 A Y T 3 S+ 0 0 89 1,-0.3 278,-0.2 37,-0.0 36,-0.1 0.735 86.1 31.0 -49.5 -35.5 26.9 -5.0 33.7 4 4 A T T 3 S+ 0 0 0 34,-1.6 2,-1.1 31,-0.1 -1,-0.3 0.193 86.2 127.8-112.6 17.0 24.5 -2.6 35.3 5 5 A Q < - 0 0 92 -3,-2.2 2,-0.3 33,-0.6 35,-0.1 -0.635 37.1-175.1 -82.7 101.2 26.2 0.6 34.4 6 6 A T - 0 0 13 -2,-1.1 35,-0.2 2,-0.1 4,-0.1 -0.655 31.6-131.6 -94.8 147.8 23.6 2.8 32.7 7 7 A K S S+ 0 0 128 -2,-0.3 -1,-0.1 273,-0.1 274,-0.1 0.915 97.8 47.8 -63.6 -42.9 24.5 6.2 31.1 8 8 A Y S S- 0 0 41 277,-2.0 68,-0.2 1,-0.1 33,-0.2 -0.747 101.8 -98.4-101.6 143.8 21.5 7.7 33.0 9 9 A P - 0 0 4 0, 0.0 68,-3.4 0, 0.0 2,-0.5 -0.264 31.0-120.7 -62.9 146.2 20.8 7.2 36.7 10 10 A I E -ab 42 77A 0 31,-2.9 33,-2.7 66,-0.2 2,-0.6 -0.779 26.2-162.9 -89.7 123.0 18.2 4.6 37.9 11 11 A V E -ab 43 78A 0 66,-3.6 68,-2.6 -2,-0.5 2,-0.5 -0.947 4.8-152.5-114.0 116.4 15.5 6.2 39.9 12 12 A L E -ab 44 79A 0 31,-2.7 33,-2.3 -2,-0.6 2,-0.5 -0.788 9.1-168.8 -92.1 123.8 13.4 3.9 42.0 13 13 A A E -ab 45 80A 3 66,-3.0 68,-2.1 -2,-0.5 71,-0.1 -0.958 13.2-143.0-119.1 115.6 9.7 4.9 42.8 14 14 A H - 0 0 1 31,-0.5 3,-0.1 -2,-0.5 73,-0.1 -0.111 12.2-121.2 -70.2 169.0 7.8 3.0 45.5 15 15 A G > - 0 0 0 1,-0.2 3,-1.3 68,-0.2 32,-0.1 0.038 53.1 -39.7 -94.3-161.0 4.1 2.0 45.6 16 16 A M T 3 S+ 0 0 54 1,-0.3 -1,-0.2 142,-0.0 34,-0.2 -0.394 130.9 10.9 -64.9 139.4 1.1 2.6 47.9 17 17 A L T 3 S+ 0 0 49 32,-1.4 -1,-0.3 1,-0.2 2,-0.1 0.802 107.7 140.1 57.0 30.4 2.1 2.4 51.7 18 18 A G < + 0 0 0 -3,-1.3 2,-0.2 31,-0.3 -1,-0.2 -0.437 30.6 177.0 -99.2 175.0 5.6 2.4 50.4 19 19 A F - 0 0 31 -2,-0.1 8,-0.1 -3,-0.1 -4,-0.1 -0.876 34.7-118.7-157.9 179.8 8.9 4.1 51.6 20 20 A D S S- 0 0 42 1,-0.3 7,-1.4 -2,-0.2 8,-0.5 0.850 87.4 -16.5 -92.6 -45.4 12.6 4.3 50.7 21 21 A N E -G 26 0B 54 5,-0.2 2,-0.5 6,-0.1 -1,-0.3 -0.918 50.4-160.8-171.9 124.8 14.3 2.9 53.9 22 22 A I E > S-G 25 0B 29 3,-2.7 3,-2.2 -2,-0.3 124,-0.2 -0.956 78.4 -37.9-122.0 106.2 13.1 2.3 57.5 23 23 A L T 3 S- 0 0 161 -2,-0.5 3,-0.1 122,-0.4 -1,-0.1 0.785 127.5 -36.7 48.0 40.7 15.9 2.0 60.0 24 24 A G T 3 S+ 0 0 59 1,-0.3 2,-0.6 0, 0.0 -1,-0.3 0.039 113.8 115.1 107.5 -25.5 18.2 0.1 57.6 25 25 A V E < -G 22 0B 50 -3,-2.2 -3,-2.7 4,-0.1 -1,-0.3 -0.707 55.5-147.7 -85.8 118.7 15.4 -2.0 55.9 26 26 A D E -G 21 0B 46 -2,-0.6 3,-0.3 -5,-0.2 -5,-0.2 -0.548 15.4-143.3 -84.8 147.6 15.0 -1.1 52.2 27 27 A Y S S+ 0 0 21 -7,-1.4 2,-1.3 1,-0.3 -1,-0.1 0.881 107.9 52.4 -71.4 -42.8 11.6 -1.3 50.4 28 28 A W S > S- 0 0 0 -8,-0.5 3,-1.9 -16,-0.0 2,-0.3 -0.726 100.5-145.5 -92.8 78.7 13.6 -2.6 47.4 29 29 A F T 3 S- 0 0 68 226,-1.4 241,-0.1 -2,-1.3 -2,-0.1 -0.360 71.6 -19.5 -62.0 112.8 15.3 -5.3 49.4 30 30 A G T 3> S+ 0 0 23 -2,-0.3 4,-0.8 1,-0.1 -1,-0.3 0.548 111.4 107.6 67.6 16.4 18.8 -5.9 48.2 31 31 A I H <> S+ 0 0 1 -3,-1.9 4,-2.1 2,-0.2 5,-0.3 0.915 73.6 45.3 -90.5 -51.5 18.0 -4.2 44.9 32 32 A P H > S+ 0 0 1 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.921 116.5 49.5 -58.0 -37.2 19.9 -0.8 45.1 33 33 A S H > S+ 0 0 72 1,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.905 112.3 45.9 -65.5 -44.8 23.0 -2.6 46.4 34 34 A A H X S+ 0 0 17 -4,-0.8 4,-0.6 2,-0.2 -1,-0.2 0.785 115.5 47.2 -69.8 -30.7 22.9 -5.2 43.6 35 35 A L H <>S+ 0 0 1 -4,-2.1 5,-1.8 2,-0.2 3,-0.4 0.875 113.2 47.6 -77.6 -40.5 22.4 -2.5 41.0 36 36 A R H ><5S+ 0 0 125 -4,-2.4 3,-1.8 -5,-0.3 -2,-0.2 0.812 98.4 72.5 -69.9 -31.4 25.2 -0.3 42.4 37 37 A R H 3<5S+ 0 0 178 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.872 103.4 38.5 -51.7 -44.4 27.6 -3.2 42.6 38 38 A D T 3<5S- 0 0 5 -4,-0.6 -34,-1.6 -3,-0.4 -33,-0.6 -0.036 134.5 -74.8-106.8 31.3 28.0 -3.4 38.8 39 39 A G T < 5S+ 0 0 26 -3,-1.8 -3,-0.2 1,-0.3 -2,-0.1 0.224 79.9 139.0 110.1 -14.0 28.1 0.4 38.0 40 40 A A < - 0 0 2 -5,-1.8 2,-0.8 -35,-0.1 -1,-0.3 -0.406 47.2-137.5 -72.5 140.9 24.5 1.8 38.3 41 41 A Q - 0 0 119 -35,-0.2 -31,-2.9 -33,-0.2 2,-0.5 -0.875 31.0-165.9 -91.4 110.7 23.8 5.2 39.9 42 42 A V E -a 10 0A 10 -2,-0.8 2,-0.5 -33,-0.2 -31,-0.2 -0.909 17.1-174.0-113.3 131.8 20.7 4.5 42.0 43 43 A Y E -a 11 0A 74 -33,-2.7 -31,-2.7 -2,-0.5 2,-0.7 -0.990 10.5-157.5-121.0 118.1 18.4 7.0 43.6 44 44 A V E -a 12 0A 35 -2,-0.5 2,-0.2 -33,-0.2 -31,-0.1 -0.885 17.9-158.5 -98.8 113.4 15.7 5.7 45.9 45 45 A T E -a 13 0A 4 -33,-2.3 -31,-0.5 -2,-0.7 2,-0.5 -0.567 10.4-143.5 -95.2 156.7 12.9 8.3 46.1 46 46 A E + 0 0 40 -2,-0.2 2,-0.3 -33,-0.1 -27,-0.1 -0.992 24.3 172.3-121.7 123.8 10.3 8.8 48.7 47 47 A V - 0 0 8 -2,-0.5 9,-0.1 -32,-0.1 -29,-0.1 -0.736 48.1 -62.5-123.3 167.6 6.9 9.9 47.7 48 48 A S - 0 0 11 -2,-0.3 3,-0.3 1,-0.1 -30,-0.1 -0.339 41.7-143.5 -57.4 127.7 3.5 10.3 49.5 49 49 A Q S S+ 0 0 4 1,-0.3 -32,-1.4 90,-0.1 2,-0.5 0.912 87.1 25.2 -57.9 -49.4 2.4 6.9 50.8 50 50 A L S S+ 0 0 0 102,-0.3 104,-2.9 -34,-0.2 2,-0.3 -0.931 92.1 86.3-130.7 108.3 -1.3 7.6 50.2 51 51 A D S S- 0 0 19 -2,-0.5 110,-0.1 -3,-0.3 102,-0.0 -0.938 75.0 -55.2-174.8-177.2 -2.5 10.1 47.6 52 52 A T > - 0 0 36 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.249 46.9-113.0 -73.3 163.8 -3.4 10.4 43.9 53 53 A S H > S+ 0 0 1 104,-0.3 4,-2.0 1,-0.2 37,-0.2 0.798 116.5 54.1 -66.0 -32.1 -1.0 9.4 41.1 54 54 A E H > S+ 0 0 70 2,-0.2 4,-2.0 3,-0.2 -1,-0.2 0.886 110.3 44.2 -71.5 -42.7 -0.8 13.1 40.0 55 55 A V H > S+ 0 0 54 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.926 117.9 44.8 -67.5 -46.1 0.2 14.4 43.5 56 56 A R H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.867 113.5 51.5 -64.5 -39.2 2.7 11.6 43.9 57 57 A G H X S+ 0 0 0 -4,-2.0 4,-2.0 1,-0.2 -1,-0.2 0.861 107.6 52.1 -65.6 -39.4 3.9 12.1 40.3 58 58 A E H X S+ 0 0 72 -4,-2.0 4,-1.6 2,-0.2 -1,-0.2 0.799 109.8 49.8 -68.5 -31.2 4.4 15.9 41.0 59 59 A Q H X S+ 0 0 70 -4,-1.4 4,-1.4 2,-0.2 -2,-0.2 0.878 111.8 47.1 -73.8 -40.4 6.5 15.0 44.1 60 60 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 -2,-0.2 0.834 108.3 57.6 -68.4 -35.5 8.6 12.6 42.1 61 61 A L H X S+ 0 0 10 -4,-2.0 4,-2.7 2,-0.2 5,-0.2 0.934 105.2 49.3 -60.3 -49.2 9.0 15.2 39.4 62 62 A Q H X S+ 0 0 107 -4,-1.6 4,-1.2 1,-0.2 -1,-0.2 0.874 113.9 46.6 -58.9 -39.6 10.5 17.7 41.9 63 63 A Q H X S+ 0 0 51 -4,-1.4 4,-1.7 2,-0.2 -1,-0.2 0.846 111.8 49.9 -72.6 -36.6 12.9 15.0 43.1 64 64 A V H X S+ 0 0 0 -4,-2.5 4,-2.4 2,-0.2 -2,-0.2 0.873 109.6 51.4 -69.2 -37.7 13.8 14.0 39.5 65 65 A E H X S+ 0 0 55 -4,-2.7 4,-2.1 1,-0.2 -1,-0.2 0.814 110.4 50.3 -67.2 -31.0 14.4 17.7 38.6 66 66 A E H < S+ 0 0 120 -4,-1.2 -2,-0.2 -5,-0.2 -1,-0.2 0.816 110.7 48.4 -75.4 -34.6 16.7 17.8 41.7 67 67 A I H >X S+ 0 0 17 -4,-1.7 4,-1.7 1,-0.1 3,-0.7 0.882 115.9 43.5 -73.9 -39.2 18.6 14.7 40.6 68 68 A V H 3X S+ 0 0 25 -4,-2.4 4,-1.0 1,-0.2 5,-0.4 0.915 114.3 49.6 -70.6 -45.7 19.1 16.1 37.0 69 69 A A H 3< S+ 0 0 75 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.1 -0.163 120.5 34.7 -89.8 40.1 20.0 19.6 38.2 70 70 A L H <4 S+ 0 0 137 -3,-0.7 -2,-0.2 -2,-0.4 -1,-0.2 0.387 115.7 46.6-156.0 -35.0 22.6 18.3 40.7 71 71 A S H < S- 0 0 47 -4,-1.7 -3,-0.1 2,-0.2 -2,-0.1 0.579 101.4-123.2 -93.3 -17.3 24.3 15.3 39.3 72 72 A G < + 0 0 69 -4,-1.0 -3,-0.1 1,-0.3 -4,-0.1 0.694 67.9 132.5 79.8 22.2 24.8 16.9 35.9 73 73 A Q - 0 0 65 -6,-0.4 -1,-0.3 -5,-0.4 -2,-0.2 -0.917 48.5-152.2-106.0 125.9 22.9 14.1 34.0 74 74 A P S S+ 0 0 75 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 0.902 75.6 23.0 -63.9 -46.5 20.2 15.3 31.5 75 75 A K - 0 0 46 -7,-0.1 2,-0.3 24,-0.1 24,-0.2 -0.725 66.2-154.4-119.6 167.3 17.9 12.3 31.7 76 76 A V E - c 0 99A 0 22,-1.1 24,-2.4 -2,-0.2 25,-1.0 -0.961 20.9-119.3-140.2 157.4 17.1 9.5 34.2 77 77 A N E -bc 10 101A 0 -68,-3.4 -66,-3.6 -2,-0.3 2,-0.4 -0.892 30.1-153.0-103.1 110.4 15.7 5.9 34.1 78 78 A L E +bc 11 102A 0 23,-2.7 25,-2.7 -2,-0.7 2,-0.4 -0.677 15.3 180.0 -87.7 133.2 12.5 5.6 36.1 79 79 A I E -bc 12 103A 2 -68,-2.6 -66,-3.0 -2,-0.4 2,-0.4 -0.979 8.9-177.0-133.8 117.5 11.5 2.3 37.7 80 80 A G E -bc 13 104A 0 23,-2.6 25,-3.0 -2,-0.4 2,-0.4 -0.950 14.7-150.0-123.6 138.8 8.2 2.2 39.6 81 81 A H E > - c 0 105A 1 -68,-2.1 3,-2.7 -2,-0.4 2,-0.3 -0.900 63.6 -38.2-108.7 134.1 6.6 -0.6 41.6 82 82 A S T > S+ 0 0 13 23,-2.4 3,-1.9 -2,-0.4 -2,-0.1 -0.341 143.2 10.5 57.5-111.7 2.8 -0.9 41.9 83 83 A H T 3> S+ 0 0 0 -2,-0.3 4,-1.5 1,-0.3 -1,-0.3 0.701 120.1 76.4 -67.5 -16.1 1.4 2.7 42.4 84 84 A G H <> S+ 0 0 0 -3,-2.7 4,-2.0 2,-0.2 -1,-0.3 0.712 84.7 67.9 -63.7 -22.4 4.9 3.6 41.4 85 85 A G H X> S+ 0 0 0 -3,-1.9 4,-1.6 2,-0.2 3,-0.7 0.999 105.5 32.7 -62.9 -74.7 3.8 2.7 37.9 86 86 A P H 3> S+ 0 0 3 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.786 116.9 61.8 -55.9 -23.0 1.2 5.5 37.2 87 87 A T H 3X S+ 0 0 1 -4,-1.5 4,-1.1 2,-0.2 -2,-0.2 0.891 106.0 42.4 -71.0 -40.8 3.5 7.8 39.4 88 88 A I H < + 0 0 83 -4,-1.9 3,-0.9 -5,-0.3 -1,-0.2 -0.577 65.0 152.0-126.2 70.8 8.4 16.0 31.3 96 96 A P G > + 0 0 27 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.667 68.5 71.3 -70.9 -17.3 9.6 13.5 28.6 97 97 A D G 3 S+ 0 0 78 1,-0.2 -5,-0.1 -3,-0.1 -2,-0.1 0.776 102.2 43.2 -67.5 -27.7 12.7 15.6 28.0 98 98 A L G < S+ 0 0 17 -3,-0.9 -22,-1.1 -7,-0.2 2,-0.5 0.386 103.7 77.4 -98.7 -3.2 14.1 14.6 31.4 99 99 A I E < +c 76 0A 0 -3,-0.6 -22,-0.2 -24,-0.2 3,-0.1 -0.956 44.0 177.9-117.9 127.6 13.1 10.9 31.2 100 100 A A E S- 0 0 1 -24,-2.4 94,-2.0 -2,-0.5 2,-0.3 0.797 75.7 -1.0 -90.0 -35.3 15.0 8.2 29.2 101 101 A S E -cd 77 194A 0 -25,-1.0 -23,-2.7 92,-0.2 2,-0.4 -0.989 51.3-154.6-157.6 150.1 12.8 5.3 30.2 102 102 A A E -cd 78 195A 0 92,-2.8 94,-2.1 -2,-0.3 2,-0.5 -0.958 19.1-177.3-130.9 108.8 9.8 4.4 32.4 103 103 A T E -cd 79 196A 0 -25,-2.7 -23,-2.6 -2,-0.4 2,-0.4 -0.941 9.8-155.1-111.9 127.5 9.6 0.8 33.6 104 104 A S E -cd 80 197A 0 92,-2.3 94,-2.1 -2,-0.5 2,-0.6 -0.870 3.8-164.0-107.1 132.5 6.6 -0.5 35.6 105 105 A V E S-cd 81 198A 0 -25,-3.0 -23,-2.4 -2,-0.4 94,-0.2 -0.946 77.4 -22.5-116.3 110.4 6.8 -3.5 38.0 106 106 A G S S+ 0 0 0 92,-2.5 -1,-0.2 -2,-0.6 93,-0.1 0.853 90.2 168.1 58.4 41.0 3.4 -5.0 39.0 107 107 A A - 0 0 0 130,-0.4 2,-2.1 91,-0.4 3,-0.3 -0.785 38.9-140.4 -95.7 121.7 1.6 -1.8 38.3 108 108 A P > + 0 0 3 0, 0.0 3,-0.7 0, 0.0 129,-0.2 -0.509 39.1 156.6 -72.4 74.1 -2.3 -1.6 38.1 109 109 A H T 3 S+ 0 0 1 -2,-2.1 62,-0.2 127,-1.4 128,-0.1 0.870 81.2 32.6 -70.8 -36.2 -2.4 0.7 35.1 110 110 A K T 3 S- 0 0 64 126,-0.7 -1,-0.2 1,-0.4 58,-0.1 0.107 131.0 -84.3-105.8 20.1 -5.9 -0.4 34.2 111 111 A G < - 0 0 3 -3,-0.7 122,-0.5 125,-0.2 2,-0.4 -0.094 34.0 -94.9 99.3 161.4 -6.9 -1.0 37.9 112 112 A S > - 0 0 10 50,-2.0 4,-2.0 -4,-0.2 52,-0.4 -0.945 18.0-144.1-113.4 135.2 -6.7 -3.6 40.7 113 113 A D H > S+ 0 0 52 -2,-0.4 4,-1.8 1,-0.2 -1,-0.1 0.789 104.2 58.2 -70.4 -22.5 -9.6 -5.9 41.3 114 114 A T H > S+ 0 0 23 117,-0.6 4,-1.3 2,-0.2 -1,-0.2 0.846 107.4 45.5 -72.9 -36.8 -8.9 -5.6 45.0 115 115 A A H 4 S+ 0 0 6 47,-0.3 4,-0.3 116,-0.3 -2,-0.2 0.881 112.7 51.1 -73.1 -37.4 -9.4 -1.9 44.8 116 116 A D H >< S+ 0 0 37 -4,-2.0 3,-1.0 46,-0.2 -2,-0.2 0.827 105.8 56.7 -65.7 -34.8 -12.6 -2.5 42.8 117 117 A F H >< S+ 0 0 106 -4,-1.8 3,-1.5 1,-0.2 -1,-0.2 0.885 100.0 58.4 -64.1 -40.0 -13.7 -4.9 45.5 118 118 A L G >< S+ 0 0 61 -4,-1.3 3,-1.4 1,-0.3 -1,-0.2 0.599 85.7 78.9 -68.1 -10.0 -13.4 -2.1 48.1 119 119 A R G < S+ 0 0 112 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.578 73.4 80.1 -74.1 -9.3 -15.9 0.0 46.1 120 120 A Q G < S+ 0 0 140 -3,-1.5 -1,-0.3 -4,-0.1 -2,-0.2 0.691 70.9 93.0 -67.4 -23.1 -18.6 -2.2 47.7 121 121 A I S < S- 0 0 45 -3,-1.4 3,-0.1 -4,-0.1 4,-0.0 -0.664 92.4-114.3 -74.1 119.4 -18.2 0.1 50.8 122 122 A P > - 0 0 80 0, 0.0 3,-1.8 0, 0.0 6,-0.4 -0.331 33.2-102.0 -60.4 132.0 -20.9 2.8 50.3 123 123 A P T 3 S+ 0 0 118 0, 0.0 3,-0.1 0, 0.0 4,-0.1 -0.267 103.9 10.9 -57.2 135.2 -19.5 6.4 49.7 124 124 A G T 3 S+ 0 0 72 1,-0.2 -3,-0.0 -3,-0.1 0, 0.0 0.439 99.0 135.8 76.1 2.4 -19.6 8.6 52.8 125 125 A S S <> S- 0 0 35 -3,-1.8 4,-1.8 1,-0.1 -1,-0.2 -0.112 71.3-107.0 -75.4 174.8 -20.5 5.7 55.1 126 126 A A H > S+ 0 0 78 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.897 120.3 56.2 -68.2 -40.4 -19.1 4.8 58.5 127 127 A G H > S+ 0 0 34 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.838 107.1 48.4 -61.2 -35.4 -17.2 1.9 57.0 128 128 A E H > S+ 0 0 52 -6,-0.4 4,-2.8 2,-0.2 5,-0.3 0.919 109.9 52.4 -70.9 -44.0 -15.4 4.3 54.6 129 129 A A H X S+ 0 0 59 -4,-1.8 4,-1.9 1,-0.2 -2,-0.2 0.877 114.8 41.1 -60.7 -40.3 -14.6 6.7 57.4 130 130 A V H X S+ 0 0 96 -4,-2.3 4,-1.8 2,-0.2 -1,-0.2 0.850 115.5 49.3 -80.5 -31.9 -13.0 3.9 59.5 131 131 A L H X S+ 0 0 60 -4,-2.0 4,-2.3 -5,-0.2 5,-0.2 0.932 116.7 42.1 -70.1 -45.9 -11.2 2.1 56.6 132 132 A S H X S+ 0 0 17 -4,-2.8 4,-2.7 2,-0.2 23,-0.2 0.928 114.5 51.3 -67.0 -43.3 -9.7 5.4 55.3 133 133 A G H X S+ 0 0 32 -4,-1.9 4,-1.3 -5,-0.3 -1,-0.2 0.879 113.1 46.4 -61.5 -36.7 -8.8 6.6 58.8 134 134 A L H X S+ 0 0 123 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.867 114.2 44.3 -74.0 -43.9 -7.1 3.3 59.5 135 135 A V H X S+ 0 0 31 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.866 112.2 55.1 -69.7 -34.3 -5.1 3.0 56.2 136 136 A N H X S+ 0 0 39 -4,-2.7 4,-2.2 -5,-0.2 -2,-0.2 0.857 106.7 51.6 -64.6 -33.6 -4.2 6.8 56.7 137 137 A S H X S+ 0 0 78 -4,-1.3 4,-2.0 2,-0.2 -1,-0.2 0.895 109.8 48.1 -69.8 -41.0 -2.9 5.9 60.2 138 138 A L H X S+ 0 0 82 -4,-1.7 4,-2.4 2,-0.2 -2,-0.2 0.909 112.9 47.8 -67.2 -40.9 -0.7 3.1 58.7 139 139 A G H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.897 111.0 52.0 -66.5 -39.0 0.6 5.4 56.0 140 140 A A H X S+ 0 0 19 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.863 110.4 48.5 -63.8 -38.7 1.3 8.1 58.7 141 141 A L H X S+ 0 0 94 -4,-2.0 4,-2.5 2,-0.2 -2,-0.2 0.897 111.4 49.0 -69.0 -42.3 3.2 5.5 60.7 142 142 A I H X S+ 0 0 23 -4,-2.4 4,-0.9 1,-0.2 -2,-0.2 0.896 111.7 50.4 -65.7 -36.9 5.3 4.4 57.6 143 143 A S H X>S+ 0 0 7 -4,-2.4 4,-2.7 7,-0.3 5,-1.1 0.868 111.8 46.9 -69.5 -40.2 6.0 8.1 56.9 144 144 A F H X5S+ 0 0 124 -4,-1.9 4,-0.5 4,-0.2 -2,-0.2 0.927 112.0 48.8 -67.8 -46.6 7.2 8.8 60.4 145 145 A L H <5S+ 0 0 77 -4,-2.5 -122,-0.4 1,-0.2 -1,-0.2 0.650 123.1 35.3 -68.6 -13.7 9.4 5.7 60.7 146 146 A S H <5S+ 0 0 22 -4,-0.9 -2,-0.2 3,-0.2 -1,-0.2 0.744 136.8 10.1-109.1 -38.1 10.9 6.6 57.3 147 147 A S H <5S- 0 0 68 -4,-2.7 -3,-0.2 2,-0.3 -2,-0.1 0.668 94.4-112.3-119.6 -28.1 11.2 10.3 57.0 148 148 A G S < + 0 0 59 -104,-2.9 4,-1.0 -2,-0.6 3,-0.5 -0.764 1.8 168.1-134.4 83.5 -5.2 10.5 51.5 155 155 A S H > S+ 0 0 2 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.781 78.1 61.8 -70.2 -26.2 -6.2 6.8 51.1 156 156 A L H > S+ 0 0 78 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.824 105.1 49.4 -68.0 -29.7 -9.4 7.7 49.3 157 157 A G H > S+ 0 0 8 -3,-0.5 4,-1.3 2,-0.2 -104,-0.3 0.769 110.4 49.7 -78.3 -30.4 -7.2 9.3 46.6 158 158 A S H X S+ 0 0 0 -4,-1.0 4,-1.6 2,-0.2 3,-0.2 0.960 112.3 46.9 -70.2 -52.9 -5.0 6.2 46.4 159 159 A L H X S+ 0 0 30 -4,-2.7 4,-0.7 1,-0.2 -2,-0.2 0.795 110.5 52.8 -59.8 -31.4 -7.9 3.8 46.1 160 160 A E H < S+ 0 0 78 -4,-1.3 3,-0.4 1,-0.2 6,-0.4 0.888 112.0 45.1 -73.2 -36.9 -9.5 6.1 43.4 161 161 A S H < S+ 0 0 15 -4,-1.3 -2,-0.2 -3,-0.2 -1,-0.2 0.737 115.5 49.3 -75.8 -25.5 -6.3 6.0 41.4 162 162 A L H < S+ 0 0 11 -4,-1.6 -50,-2.0 -51,-0.1 -47,-0.3 0.464 93.4 87.1 -94.2 -7.8 -5.9 2.3 41.8 163 163 A N S X S- 0 0 6 -4,-0.7 4,-2.5 -3,-0.4 5,-0.3 -0.589 89.3-107.5 -91.5 160.8 -9.5 1.2 40.9 164 164 A S H > S+ 0 0 42 -52,-0.4 4,-1.3 -2,-0.2 -1,-0.1 0.799 116.4 47.9 -54.6 -36.8 -10.5 0.4 37.3 165 165 A E H > S+ 0 0 64 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.964 117.0 39.5 -70.3 -55.2 -12.6 3.6 36.9 166 166 A G H > S+ 0 0 7 -6,-0.4 4,-1.8 2,-0.2 -2,-0.2 0.792 113.5 54.9 -66.4 -31.1 -10.0 6.1 38.2 167 167 A A H X S+ 0 0 2 -4,-2.5 4,-2.7 2,-0.2 -1,-0.2 0.906 108.1 50.6 -68.4 -38.4 -7.1 4.3 36.5 168 168 A A H X S+ 0 0 53 -4,-1.3 4,-1.6 -5,-0.3 -2,-0.2 0.858 108.0 52.4 -67.1 -35.5 -9.1 4.7 33.2 169 169 A R H X S+ 0 0 173 -4,-1.6 4,-1.3 2,-0.2 -1,-0.2 0.893 113.2 44.5 -67.6 -36.7 -9.5 8.4 34.0 170 170 A F H X S+ 0 0 16 -4,-1.8 4,-2.4 1,-0.2 -2,-0.2 0.877 111.2 53.1 -72.8 -42.1 -5.7 8.7 34.5 171 171 A N H < S+ 0 0 17 -4,-2.7 -2,-0.2 2,-0.2 -1,-0.2 0.792 105.3 55.2 -64.5 -29.4 -5.0 6.7 31.4 172 172 A A H < S+ 0 0 79 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.926 112.8 41.9 -69.3 -41.1 -7.2 9.0 29.3 173 173 A K H < S+ 0 0 128 -4,-1.3 -2,-0.2 1,-0.3 -1,-0.2 0.852 129.6 26.7 -74.5 -37.9 -5.1 12.0 30.5 174 174 A Y < + 0 0 24 -4,-2.4 -1,-0.3 1,-0.1 -2,-0.1 -0.705 69.4 161.6-129.3 80.4 -1.7 10.3 30.2 175 175 A P > + 0 0 75 0, 0.0 3,-2.1 0, 0.0 -1,-0.1 0.547 25.2 134.1 -77.1 -11.4 -2.0 7.5 27.5 176 176 A Q T 3 S- 0 0 35 1,-0.3 -83,-0.1 -87,-0.1 -84,-0.1 -0.168 81.9 -4.3 -50.2 124.3 1.8 7.1 26.7 177 177 A G T 3 S+ 0 0 3 1,-0.2 63,-3.2 62,-0.1 -1,-0.3 0.373 97.2 134.9 73.4 -0.3 2.9 3.4 26.6 178 178 A I < - 0 0 26 -3,-2.1 9,-0.4 61,-0.2 -1,-0.2 -0.612 61.2-111.9 -82.2 133.6 -0.7 2.2 27.6 179 179 A P - 0 0 4 0, 0.0 7,-0.2 0, 0.0 -1,-0.1 -0.501 12.7-150.8 -67.1 133.5 -2.0 -0.8 25.5 180 180 A T S S+ 0 0 154 5,-0.5 2,-0.2 -2,-0.2 6,-0.1 0.713 83.8 64.3 -73.5 -24.8 -5.0 0.0 23.3 181 181 A S S S- 0 0 56 4,-0.3 3,-0.3 1,-0.1 0, 0.0 -0.600 99.5-107.2 -95.6 163.2 -6.1 -3.6 23.7 182 182 A A S S+ 0 0 84 -2,-0.2 -72,-0.1 1,-0.2 -1,-0.1 0.807 109.0 3.5 -59.9 -34.7 -7.2 -5.2 26.9 183 183 A a S S+ 0 0 55 2,-0.1 -1,-0.2 54,-0.1 2,-0.1 0.048 105.6 98.0-146.6 27.8 -4.0 -7.3 27.4 184 184 A G S S- 0 0 24 -3,-0.3 2,-0.2 1,-0.2 54,-0.0 -0.112 74.9 -74.9 -98.6-157.5 -1.5 -6.6 24.6 185 185 A E - 0 0 86 -7,-0.1 -5,-0.5 -2,-0.1 -4,-0.3 -0.557 35.6-134.9-102.3 163.1 1.5 -4.3 24.5 186 186 A G - 0 0 10 54,-1.9 -8,-0.1 -7,-0.2 53,-0.1 -0.588 47.3 -61.6-107.0 177.1 1.8 -0.5 24.3 187 187 A A - 0 0 58 -9,-0.4 3,-0.2 -2,-0.2 8,-0.2 -0.369 43.9-141.5 -61.7 130.5 4.1 1.7 22.1 188 188 A Y S S+ 0 0 112 1,-0.2 7,-2.9 52,-0.2 2,-0.4 0.818 84.7 22.0 -65.0 -33.6 7.7 1.0 22.9 189 189 A K E +E 194 0A 139 5,-0.3 2,-0.4 51,-0.1 5,-0.2 -0.954 64.8 174.8-143.4 114.1 8.9 4.6 22.7 190 190 A V E > S-E 193 0A 34 3,-2.2 3,-1.7 -2,-0.4 -14,-0.0 -0.992 74.7 -13.1-123.1 126.5 6.7 7.7 23.0 191 191 A N T 3 S- 0 0 113 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 0.802 129.0 -51.9 54.8 38.0 8.2 11.3 23.0 192 192 A G T 3 S+ 0 0 41 1,-0.2 2,-0.5 -3,-0.0 -1,-0.3 0.410 114.3 116.9 83.6 -1.6 11.8 10.0 23.5 193 193 A V E < - 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