==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 16-NOV-95 1CUA . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 12.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 2.0 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 . 1 0.5 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 58 29.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 1.5 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 2 1 0 0 0 0 0 0 2 0 1 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 1 2 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 . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 17 A R 0 0 233 0, 0.0 39,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-113.2 4.6 67.2 32.8 2 18 A T + 0 0 40 1,-0.1 30,-2.2 30,-0.1 29,-2.1 0.533 360.0 58.2 -77.5 -7.7 5.9 63.9 31.4 3 19 A T + 0 0 77 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.986 58.5 164.8-127.3 121.7 4.4 61.7 34.0 4 20 A R + 0 0 37 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.995 11.8 166.8-136.4 125.7 0.6 61.6 34.7 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.236 24.3 142.7-129.3 45.6 -1.1 58.9 36.7 6 22 A D H > S+ 0 0 32 48,-2.2 4,-1.4 1,-0.2 49,-0.2 0.809 73.6 48.5 -57.8 -37.4 -4.5 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.931 115.0 43.1 -69.5 -48.1 -6.4 57.3 36.9 8 24 A I H 4 S+ 0 0 76 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.894 123.0 38.7 -64.5 -40.9 -4.2 55.3 39.3 9 25 A N H < S+ 0 0 124 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.698 96.5 115.7 -82.0 -22.0 -4.1 58.2 41.8 10 26 A G < - 0 0 12 -4,-1.4 2,-0.6 -5,-0.3 5,-0.1 -0.122 68.6-119.5 -59.4 142.8 -7.7 59.2 41.3 11 27 A N > - 0 0 113 3,-0.3 3,-1.8 1,-0.1 -1,-0.1 -0.724 11.8-150.3 -85.0 120.6 -10.5 59.0 43.8 12 28 A S G > S+ 0 0 70 -2,-0.6 3,-0.7 1,-0.3 -1,-0.1 0.751 97.5 60.9 -59.2 -29.1 -13.3 56.7 42.8 13 29 A A G 3 S+ 0 0 107 1,-0.3 -1,-0.3 80,-0.0 2,-0.1 0.679 112.5 39.0 -74.1 -17.3 -15.7 58.8 44.8 14 30 A S G < S+ 0 0 77 -3,-1.8 -3,-0.3 2,-0.0 -1,-0.3 -0.539 83.4 179.2-132.1 65.8 -14.8 61.7 42.6 15 31 A a < - 0 0 47 -3,-0.7 -3,-0.1 77,-0.1 2,-0.1 -0.439 28.1-121.3 -68.9 140.3 -14.5 60.3 39.1 16 32 A A - 0 0 3 -2,-0.1 35,-0.2 1,-0.1 36,-0.2 -0.360 16.7-127.6 -73.1 159.6 -13.6 62.6 36.2 17 33 A D S S+ 0 0 90 34,-0.9 80,-2.8 1,-0.2 2,-0.4 0.743 94.9 39.7 -78.7 -26.7 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.7 78,-0.2 2,-0.5 -0.988 66.0-167.1-128.9 133.9 -13.4 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.0 -2,-0.4 2,-0.5 -0.983 5.7-162.8-124.3 123.8 -10.4 59.6 31.0 20 36 A F E -bc 54 99A 0 33,-3.1 35,-3.0 -2,-0.5 2,-0.5 -0.916 2.1-168.4-109.5 123.1 -7.5 59.8 28.5 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.5 -2,-0.5 2,-0.4 -0.959 13.9-177.6-114.0 121.7 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-1.9 -2,-0.5 2,-0.5 -0.963 18.4-154.4-129.2 137.0 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.9 -2,-0.4 9,-0.1 -0.907 19.9-139.2-112.1 125.1 1.1 55.6 25.2 24 40 A R - 0 0 19 -2,-0.5 82,-0.4 7,-0.4 9,-0.1 -0.070 22.1 -99.3 -73.7 172.9 4.5 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.306 57.2 -61.0 -86.5 175.2 7.0 56.6 21.6 26 42 A S T 3 S+ 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.259 118.9 2.8 -60.3 138.5 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 114 36,-2.9 -1,-0.2 35,-0.3 2,-0.1 0.527 95.3 142.0 64.4 7.5 12.8 55.8 24.2 28 44 A E < - 0 0 27 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.441 47.8-112.5 -79.0 158.3 10.6 58.6 25.4 29 45 A T S >> S+ 0 0 92 -2,-0.1 4,-2.0 -3,-0.1 3,-0.5 -0.394 70.5 0.6 -91.2 167.9 10.5 59.7 29.1 30 46 A G T 34 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.289 105.3 -69.2 55.8-145.9 7.9 59.5 31.9 31 47 A N T 34 S+ 0 0 6 -29,-2.1 26,-0.8 2,-0.1 -7,-0.4 0.304 132.7 48.8-120.2 6.1 4.7 57.9 30.7 32 48 A L T <> S- 0 0 0 -30,-2.2 4,-1.7 -3,-0.5 3,-0.4 0.601 81.5-172.5-116.2 -21.8 3.7 60.7 28.3 33 49 A G T < - 0 0 2 -4,-2.0 -2,-0.1 -31,-0.6 -1,-0.1 -0.168 54.9 -33.0 62.2-150.4 6.9 61.5 26.3 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.781 137.3 33.7 -78.6 -32.2 7.1 64.5 23.9 35 51 A L T > S+ 0 0 10 -3,-0.4 4,-1.6 2,-0.1 3,-0.4 0.780 99.6 73.8 -96.1 -33.7 3.5 64.7 22.6 36 52 A G H X S+ 0 0 0 -4,-1.7 4,-3.0 1,-0.2 3,-0.3 0.890 91.8 55.4 -49.5 -48.8 1.3 63.7 25.6 37 53 A P H > S+ 0 0 28 0, 0.0 4,-2.9 0, 0.0 -1,-0.2 0.881 106.6 51.6 -55.5 -40.9 1.8 66.9 27.7 38 54 A S H > S+ 0 0 37 -3,-0.4 4,-1.4 -4,-0.3 -2,-0.2 0.882 112.7 44.8 -63.3 -39.3 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 -3,-0.3 5,-0.2 0.963 112.3 53.4 -68.9 -45.4 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 2 -4,-3.0 4,-2.5 1,-0.2 3,-0.3 0.922 105.5 52.3 -53.5 -53.1 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 65 -4,-2.9 4,-1.8 1,-0.2 -1,-0.2 0.886 111.3 47.3 -52.6 -44.3 -2.9 70.7 28.5 42 58 A N H X S+ 0 0 59 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.861 109.8 51.8 -69.8 -34.1 -5.6 71.2 25.8 43 59 A L H X S+ 0 0 0 -4,-2.2 4,-2.7 -3,-0.3 5,-0.3 0.908 108.8 52.2 -67.3 -40.0 -7.9 68.6 27.2 44 60 A E H X S+ 0 0 26 -4,-2.5 4,-2.6 1,-0.2 -2,-0.2 0.884 106.2 54.1 -62.7 -39.0 -7.7 70.3 30.6 45 61 A S H < S+ 0 0 102 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.885 113.8 41.9 -62.2 -39.3 -8.6 73.6 29.1 46 62 A A H < S+ 0 0 31 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.884 131.3 20.6 -76.8 -41.0 -11.7 72.1 27.5 47 63 A F H < S- 0 0 47 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.537 107.6-113.4-107.9 -8.2 -13.0 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.6 3,-1.0 -5,-0.3 4,-1.0 0.166 34.8 -81.3 87.2 151.2 -11.2 71.5 33.4 49 65 A K T 34 S+ 0 0 127 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.855 134.1 43.1 -56.2 -36.7 -8.6 69.9 35.6 50 66 A D T 34 S+ 0 0 149 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.626 106.8 64.3 -85.2 -11.2 -11.2 68.0 37.6 51 67 A G T <4 S+ 0 0 12 -3,-1.0 -33,-1.6 -35,-0.2 -34,-0.9 0.661 104.4 39.7 -86.5 -16.6 -13.1 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.4 -33,-0.2 -0.994 63.3-150.1-139.2 135.9 -10.5 64.9 32.8 53 69 A W E - b 0 19A 25 -35,-2.7 -33,-3.1 -2,-0.4 2,-0.6 -0.923 12.8-153.6-104.1 128.9 -8.0 62.4 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.913 17.3 178.3-103.0 121.0 -4.7 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-3.0 -33,-2.1 -2,-0.6 -50,-0.2 -0.949 11.3-160.6-129.7 113.4 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.475 29.9-109.4 -86.5 159.5 0.1 57.6 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.799 59.9 140.5 -92.8 105.0 1.0 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.4 23,-0.1 5,-0.1 0.137 30.5 72.6-111.8-128.8 3.9 53.2 32.3 59 75 A G T 3 S+ 0 0 44 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.309 116.6 5.8 56.2-120.1 4.7 50.1 34.4 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.611 106.9 98.5 -71.0 -16.8 5.7 47.2 32.1 61 77 A Y < + 0 0 0 -3,-2.4 -1,-0.1 1,-0.2 13,-0.0 -0.659 42.7 167.6 -79.3 99.0 5.7 49.5 29.0 62 78 A R - 0 0 159 -2,-1.3 -35,-0.3 2,-0.1 -1,-0.2 0.447 41.4-132.4 -86.7 -10.0 9.4 50.3 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.4 0.912 35.4-174.6 55.8 45.8 9.1 51.8 25.2 64 80 A T > - 0 0 69 -38,-0.2 3,-1.3 1,-0.1 4,-0.3 -0.646 26.2-138.7 -77.2 125.0 12.1 49.7 24.0 65 81 A L G > S+ 0 0 103 -2,-0.4 3,-1.9 1,-0.3 4,-0.2 0.876 99.7 58.8 -48.5 -46.9 13.1 50.5 20.4 66 82 A G G > S+ 0 0 50 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.795 89.4 72.0 -57.7 -30.9 13.7 46.9 19.5 67 83 A D G X S+ 0 0 41 -3,-1.3 3,-1.4 1,-0.3 -1,-0.3 0.622 76.9 79.6 -64.0 -11.0 10.1 45.9 20.4 68 84 A N G < S+ 0 0 18 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.810 88.9 57.7 -63.6 -27.8 8.9 47.7 17.2 69 85 A A G < S+ 0 0 77 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.515 83.6 105.4 -79.8 -10.6 10.1 44.5 15.4 70 86 A L S X S- 0 0 71 -3,-1.4 3,-2.5 -4,-0.2 5,-0.0 -0.377 91.0 -94.4 -69.7 156.1 7.8 42.2 17.4 71 87 A P T 3 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.811 124.3 34.1 -36.4 -54.0 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.440 118.3-103.2 -90.3 5.1 2.3 43.3 17.0 73 89 A G S < S+ 0 0 0 -3,-2.5 2,-0.3 1,-0.2 36,-0.2 0.586 98.9 41.1 86.3 8.6 4.7 46.2 16.9 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.945 96.0 -71.4-168.2 176.1 5.3 46.1 20.7 75 91 A S > - 0 0 20 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.440 30.1-125.1 -82.2 159.2 5.7 43.6 23.5 76 92 A S H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.870 113.4 57.2 -66.4 -36.6 3.0 41.3 25.0 77 93 A A H > S+ 0 0 52 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.912 105.6 50.1 -61.0 -43.3 3.9 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.920 109.1 50.0 -63.5 -43.5 3.1 46.3 27.2 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.924 109.6 52.9 -61.0 -41.9 -0.3 45.3 25.7 80 96 A R H X S+ 0 0 203 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.928 108.4 50.9 -59.0 -43.4 -1.1 43.6 29.1 81 97 A E H X S+ 0 0 55 -4,-2.1 4,-1.3 1,-0.2 -2,-0.2 0.930 112.6 43.9 -61.5 -47.0 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.888 111.5 53.5 -69.7 -37.1 -2.5 49.1 28.6 83 99 A L H X S+ 0 0 29 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.905 106.9 54.1 -60.7 -41.1 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 20 -4,-2.3 4,-2.4 -5,-0.2 -1,-0.2 0.831 105.5 52.4 -62.6 -34.5 -5.1 46.7 32.5 85 101 A L H X S+ 0 0 1 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.903 109.2 48.0 -70.1 -40.2 -5.5 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.892 113.2 49.8 -64.8 -40.1 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 94 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.920 110.1 49.8 -64.1 -42.2 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 81 -4,-2.4 4,-3.2 1,-0.2 5,-0.4 0.912 111.3 49.5 -62.3 -41.9 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 7,-0.2 0.922 110.4 49.7 -62.6 -45.6 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.873 118.1 40.3 -61.5 -38.7 -14.0 50.9 33.4 91 107 A T H < S+ 0 0 115 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.953 119.3 41.8 -75.8 -55.5 -14.1 49.6 37.0 92 108 A K H < S+ 0 0 53 -4,-3.2 -3,-0.2 1,-0.2 -2,-0.2 0.916 133.2 19.4 -60.1 -45.1 -13.1 52.8 38.9 93 109 A a >< + 0 0 4 -4,-2.5 3,-1.6 -5,-0.4 -1,-0.2 -0.642 64.1 172.4-132.1 80.4 -15.3 55.1 36.8 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.742 80.8 49.6 -60.0 -24.4 -18.0 53.2 34.8 95 111 A D T 3 S+ 0 0 147 2,-0.1 2,-0.2 -77,-0.0 -5,-0.1 0.406 85.0 109.9 -96.5 1.9 -19.7 56.4 33.6 96 112 A A < - 0 0 7 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.504 68.0-127.9 -78.5 145.5 -16.6 58.2 32.3 97 113 A T E -c 18 0A 17 -80,-2.8 -78,-2.2 -2,-0.2 2,-0.3 -0.780 28.9-143.7 -88.3 135.7 -16.2 58.6 28.5 98 114 A L E +cd 19 125A 1 26,-2.3 28,-2.5 -2,-0.4 29,-0.5 -0.731 20.3 179.9-104.5 155.0 -12.8 57.3 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.1 -2,-0.3 2,-0.3 -0.961 9.3-168.9-143.9 152.4 -10.4 58.6 24.8 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.931 10.0 171.5-142.6 168.2 -7.0 57.2 23.8 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.1 -2,-0.3 2,-0.3 -0.978 5.0-173.8-168.2 165.0 -3.9 58.0 21.8 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.4 -2,-0.3 2,-0.4 -0.976 14.8-140.4-165.0 155.4 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.9 3,-2.4 -2,-0.3 29,-0.2 -0.987 64.7 -41.1-127.0 131.7 2.7 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.8 4,-1.6 -2,-0.4 3,-1.0 -0.290 139.3 8.2 58.5-121.6 5.0 55.6 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.894 133.3 58.6 -57.0 -35.2 5.5 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.6 -82,-0.4 -1,-0.3 0.789 101.0 54.3 -63.0 -30.1 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.0 4,-2.4 24,-0.3 -1,-0.2 0.881 109.5 46.6 -70.8 -39.2 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.921 113.4 50.3 -65.4 -44.2 1.0 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 -36,-0.2 5,-0.2 0.932 110.3 49.3 -58.7 -48.0 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.6 4,-2.6 1,-0.2 5,-0.3 0.947 113.1 46.7 -58.9 -47.7 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.901 113.7 47.9 -61.8 -43.6 -4.1 49.6 18.3 112 128 A A H X S+ 0 0 5 -4,-2.8 4,-2.0 2,-0.2 -1,-0.2 0.923 113.7 47.2 -63.7 -45.6 -3.1 46.2 19.7 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.4 2,-0.2 -2,-0.2 0.945 113.0 47.3 -60.2 -52.0 -4.8 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.2 1,-0.2 -1,-0.2 0.872 110.1 54.6 -60.5 -37.6 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 68 -4,-2.0 -1,-0.2 -5,-0.3 -2,-0.2 0.926 113.9 40.3 -63.4 -42.8 -8.1 45.3 19.3 116 132 A D H < S+ 0 0 74 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.604 93.6 117.0 -80.5 -13.4 -7.9 42.8 22.2 117 133 A L S < S- 0 0 6 -4,-1.4 2,-0.1 -3,-0.2 -3,-0.0 -0.184 79.6 -97.9 -59.7 147.8 -10.2 44.8 24.5 118 134 A D >> - 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0 0 0 21,-0.4 3,-2.2 -3,-0.3 4,-0.3 -0.434 9.9-159.7 -61.1 101.7 1.3 54.8 13.3 134 150 A T T 3 S+ 0 0 4 -2,-0.7 4,-0.2 -30,-0.6 -1,-0.2 0.634 91.1 45.2 -59.6 -21.4 3.8 52.0 12.7 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.8 2,-0.1 6,-0.3 0.079 78.0 117.8-109.6 20.9 1.1 49.6 11.5 136 152 A N T <4>S+ 0 0 36 -3,-2.2 5,-2.8 25,-0.3 6,-0.3 0.929 81.0 36.4 -54.1 -50.1 -0.5 52.1 9.3 137 153 A L T >45S+ 0 0 74 24,-0.4 3,-1.4 -4,-0.3 -1,-0.2 0.962 117.9 50.7 -69.1 -49.7 0.1 50.3 6.0 138 154 A Q T 345S+ 0 0 87 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.855 119.4 36.9 -55.9 -40.3 -0.4 46.8 7.5 139 155 A N T ><5S- 0 0 53 -4,-2.8 3,-1.3 3,-0.1 -1,-0.3 0.305 109.1-121.2 -97.3 6.4 -3.7 47.8 9.1 140 156 A R T < 5S- 0 0 178 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.865 71.3 -56.1 56.3 38.2 -4.8 50.0 6.2 141 157 A G T 3 -F 146 0B 1 3,-0.5 3,-1.9 -2,-0.2 -31,-0.1 -0.986 46.6-106.5-112.4 122.6 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 33 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.262 100.0 6.9 -53.3 134.9 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 107 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.604 109.4 106.2 69.1 15.6 -12.5 46.0 15.6 146 162 A Y B < S-F 143 0B 4 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.986 76.0-103.7-130.2 132.9 -12.7 49.8 16.0 147 163 A P > - 0 0 43 0, 0.0 3,-1.1 0, 0.0 4,-0.1 -0.196 15.8-137.3 -58.0 140.4 -14.8 52.3 13.9 148 164 A A G > S+ 0 0 49 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.830 102.3 63.0 -63.5 -33.5 -13.0 54.5 11.4 149 165 A D G 3 S+ 0 0 105 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.744 104.5 47.0 -67.7 -19.8 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 67 -3,-1.1 -22,-2.6 -23,-0.1 2,-0.4 0.308 102.1 83.1 -99.9 6.1 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 18 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.901 51.7-176.6-114.3 138.9 -10.1 57.1 14.6 152 168 A K E -e 129 0A 78 -24,-1.9 -22,-2.5 -2,-0.4 2,-0.5 -0.974 8.7-163.8-134.9 122.7 -7.8 59.8 13.5 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.7 -24,-0.2 -22,-0.2 -0.891 6.8-161.6-111.2 130.8 -4.4 59.0 12.1 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.4 -2,-0.5 2,-0.4 -0.950 24.1 159.5-111.1 106.4 -1.6 61.5 11.8 155 171 A b - 0 0 46 -2,-0.7 2,-0.1 -24,-0.2 3,-0.1 -0.955 27.6-145.1-133.4 109.2 1.0 60.2 9.3 156 172 A K > - 0 0 71 -2,-0.4 3,-2.4 15,-0.2 6,-0.2 -0.453 27.4 -98.3 -76.2 149.5 3.3 62.7 7.7 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.402 114.8 24.1 -62.8 130.8 4.6 62.5 4.1 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.4 -2,-0.1 -1,-0.3 0.377 83.3 128.4 93.3 -10.8 8.1 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.4 3,-1.7 12,-0.2 4,-0.3 -0.719 45.1-162.9 -82.2 99.7 7.4 59.3 7.7 160 176 A L G > >S+ 0 0 65 -2,-1.4 5,-2.2 1,-0.3 3,-1.2 0.718 80.1 67.3 -57.2 -25.8 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.8 1,-0.3 -24,-0.4 0.805 97.0 56.0 -68.5 -23.2 7.0 54.0 9.5 162 178 A b G < 5S+ 0 0 9 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.609 104.9 55.6 -81.2 -7.5 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 95 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.001 129.9 -84.2-118.3 28.8 4.6 53.2 4.9 164 180 A G T < 5S+ 0 0 37 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.521 94.8 109.3 84.2 7.2 5.5 49.8 6.1 165 181 A S < - 0 0 38 -5,-2.2 -1,-0.3 -6,-0.1 -2,-0.1 -0.609 59.9-147.0-109.8 169.9 9.1 50.5 7.2 166 182 A L + 0 0 93 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.064 60.0 121.7-118.3 17.5 10.8 50.7 10.6 167 183 A I - 0 0 102 -7,-0.1 2,-0.8 1,-0.0 -6,-0.3 -0.697 59.5-136.0 -84.5 136.2 13.3 53.4 9.6 168 184 A V + 0 0 84 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.842 30.6 174.0 -97.7 109.1 13.1 56.6 11.6 169 185 A A > - 0 0 28 -2,-0.8 3,-1.8 -11,-0.1 4,-0.4 -0.637 47.3 -93.3-106.8 168.4 13.3 59.7 9.4 170 186 A A G > S+ 0 0 77 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.827 119.6 62.3 -52.7 -40.5 13.0 63.4 10.3 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 0.778 92.1 67.6 -60.2 -21.9 9.2 63.6 9.5 172 188 A H G < S+ 0 0 4 -3,-1.8 3,-0.3 1,-0.3 -2,-0.2 0.717 101.4 48.3 -68.0 -21.1 8.6 61.0 12.3 173 189 A L G < S+ 0 0 119 -3,-1.9 3,-0.3 -4,-0.4 -1,-0.3 0.162 91.7 84.4-103.6 17.2 9.7 63.6 14.8 174 190 A A < + 0 0 40 -3,-1.5 4,-0.3 1,-0.2 -1,-0.2 0.054 50.6 104.9-111.1 28.7 7.5 66.4 13.4 175 191 A Y > + 0 0 2 -3,-0.3 4,-2.3 1,-0.2 3,-0.4 0.488 46.1 103.4 -89.0 2.3 4.2 65.7 15.2 176 192 A G H > S+ 0 0 20 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.888 81.4 47.3 -46.9 -56.1 4.4 68.6 17.6 177 193 A P H > S+ 0 0 75 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.858 111.6 52.3 -57.6 -38.0 2.0 70.9 15.8 178 194 A D H 4>S+ 0 0 28 -3,-0.4 5,-2.6 -4,-0.3 3,-0.4 0.903 108.1 49.7 -65.0 -44.1 -0.5 68.1 15.4 179 195 A A H <5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.770 111.7 51.0 -65.6 -28.2 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 143 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.690 129.7 2.4 -82.2 -22.5 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.1 4,-2.4 -3,-0.4 5,-0.2 0.569 125.3 32.7-129.3 -80.1 -4.0 71.5 17.7 182 198 A P H >5S+ 0 0 47 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.823 113.8 57.1 -58.4 -34.6 -5.9 68.9 15.5 183 199 A A H > S+ 0 0 4 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.887 115.0 58.3 -63.7 -31.3 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 125 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.931 108.5 45.6 -60.0 -43.2 -9.5 69.2 18.6 186 202 A F H X S+ 0 0 25 -4,-2.5 4,-2.4 2,-0.2 -1,-0.2 0.938 113.5 48.9 -63.0 -50.8 -10.5 65.8 17.3 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.911 112.0 47.9 -56.6 -46.2 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 25 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.929 111.6 50.9 -62.4 -43.3 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 109 -4,-2.1 4,-2.0 -5,-0.3 -1,-0.2 0.907 110.6 48.6 -61.5 -43.4 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 42 -4,-2.4 4,-1.1 2,-0.2 -1,-0.2 0.865 111.8 48.9 -67.5 -36.9 -15.6 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.1 4,-3.0 -5,-0.2 3,-0.6 0.953 113.3 46.5 -67.2 -47.2 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 103 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.829 102.4 65.4 -66.0 -28.8 -18.8 66.2 23.0 193 209 A A H 3< S+ 0 0 80 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.895 116.9 27.2 -59.5 -39.4 -20.5 64.2 20.2 194 210 A V H << S+ 0 0 82 -4,-1.1 -2,-0.2 -3,-0.6 -1,-0.2 0.829 129.9 38.2 -94.4 -31.7 -21.5 61.6 22.8 195 211 A R H < S- 0 0 106 -4,-3.0 -3,-0.2 1,-0.3 -2,-0.2 0.692 91.5-150.3 -93.2 -15.4 -21.7 63.6 26.1 196 212 A G < 0 0 40 -4,-2.4 -1,-0.3 -5,-0.4 -2,-0.1 -0.499 360.0 360.0 75.3-154.6 -23.2 66.8 24.6 197 213 A S 0 0 146 -2,-0.1 -1,-0.1 -4,-0.1 -4,-0.0 0.239 360.0 360.0-175.9 360.0 -22.2 69.9 26.4