==== 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 HYDROLASE (SERINE ESTERASE) 28-NOV-95 1XZL . 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) . 8479.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 70.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 13.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 1.0 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 0.5 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 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 . 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 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 0 240 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-109.0 4.6 67.2 33.1 2 18 A T + 0 0 42 1,-0.1 30,-2.2 30,-0.1 29,-2.1 0.505 360.0 60.3 -81.4 -5.6 5.9 64.0 31.4 3 19 A T + 0 0 76 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.986 58.7 164.7-126.1 121.6 4.4 61.8 34.1 4 20 A R + 0 0 46 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.989 11.8 167.3-136.5 126.3 0.6 61.7 34.8 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.261 24.0 143.1-130.0 47.3 -1.1 59.0 36.8 6 22 A D H > S+ 0 0 26 48,-2.2 4,-1.4 1,-0.2 49,-0.2 0.828 73.2 48.7 -59.7 -36.7 -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 0.949 114.4 43.5 -69.7 -48.7 -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 0.899 122.5 39.5 -62.8 -39.6 -4.3 55.3 39.3 9 25 A N H < S+ 0 0 125 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.664 96.0 112.4 -83.4 -19.8 -4.2 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.4 2,-0.5 -5,-0.3 5,-0.1 -0.203 68.4-122.7 -63.4 144.5 -7.8 59.2 41.4 11 27 A N > - 0 0 117 3,-0.2 3,-1.6 1,-0.1 -1,-0.1 -0.751 11.0-149.6 -86.8 123.3 -10.6 58.8 43.9 12 28 A S G > S+ 0 0 77 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.681 97.0 63.9 -66.6 -19.1 -13.5 56.7 42.6 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.682 113.0 36.3 -76.3 -16.8 -15.9 58.7 44.8 14 30 A S G < S+ 0 0 78 -3,-1.6 -1,-0.3 2,-0.0 -3,-0.2 -0.357 86.0 176.5-132.0 56.2 -14.9 61.7 42.6 15 31 A a < - 0 0 45 -3,-0.7 -3,-0.1 77,-0.1 2,-0.1 -0.244 29.9-119.5 -61.5 145.0 -14.4 60.3 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.394 17.2-127.4 -76.9 161.5 -13.6 62.6 36.2 17 33 A D S S+ 0 0 89 34,-0.8 80,-3.0 1,-0.2 2,-0.4 0.745 95.3 39.0 -80.0 -27.0 -16.1 62.6 33.3 18 34 A V E -bc 52 97A 2 33,-1.7 35,-2.6 78,-0.2 2,-0.5 -0.991 66.0-167.5-128.3 133.5 -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 -0.986 6.6-162.1-123.3 125.2 -10.4 59.7 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.9 -2,-0.5 2,-0.5 -0.925 2.3-167.4-110.3 124.3 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.6 -2,-0.5 2,-0.4 -0.959 13.0-176.7-115.1 122.5 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.3 35,-2.0 -2,-0.5 2,-0.5 -0.959 18.3-154.7-128.9 138.2 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.8 -2,-0.4 9,-0.1 -0.924 20.3-139.8-112.7 125.2 1.1 55.6 25.2 24 40 A R - 0 0 14 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.095 21.6-100.0 -75.7 170.9 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.250 56.7 -58.9 -84.6 177.4 6.9 56.6 21.7 26 42 A S T 3 S+ 0 0 22 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.295 118.7 1.0 -60.1 135.8 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 114 36,-2.8 -1,-0.2 35,-0.2 2,-0.1 0.518 95.0 143.7 65.8 7.2 12.8 55.8 24.3 28 44 A E < - 0 0 29 -3,-1.6 -1,-0.2 35,-0.2 2,-0.1 -0.444 47.5-110.5 -78.5 157.4 10.6 58.6 25.5 29 45 A T S > S- 0 0 91 -2,-0.1 4,-1.8 -3,-0.1 3,-0.5 -0.317 70.9 -4.0 -86.9 166.5 10.6 59.8 29.2 30 46 A G T 4 S- 0 0 34 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.226 105.1 -66.1 52.5-145.4 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.1 26,-0.8 2,-0.1 -7,-0.4 0.363 132.5 46.5-118.7 5.0 4.7 58.0 30.7 32 48 A L T > S- 0 0 0 -30,-2.2 4,-1.6 -3,-0.5 3,-0.4 0.586 82.2-171.2-117.1 -21.9 3.7 60.8 28.3 33 49 A G T < - 0 0 1 -4,-1.8 -1,-0.1 -31,-0.6 -2,-0.1 -0.177 54.1 -33.5 64.4-150.8 6.8 61.5 26.4 34 50 A T T 4 S+ 0 0 99 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.801 137.5 33.6 -80.1 -32.4 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.4 4,-1.6 2,-0.1 3,-0.5 0.788 100.2 74.1 -94.9 -34.3 3.6 64.8 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.855 91.4 55.4 -48.8 -47.2 1.4 63.7 25.6 37 53 A P H 3> S+ 0 0 30 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.876 106.1 52.3 -57.9 -39.1 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 38 -3,-0.5 4,-1.5 -4,-0.3 -2,-0.2 0.903 112.3 44.8 -63.0 -43.3 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 5,-0.2 0.950 112.0 53.4 -66.0 -45.7 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.910 105.4 53.1 -55.7 -47.2 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 65 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.897 110.6 46.8 -57.4 -41.7 -3.0 70.7 28.5 42 58 A N H X S+ 0 0 61 -4,-1.5 4,-1.6 2,-0.2 -1,-0.2 0.826 110.2 52.3 -72.1 -31.1 -5.6 71.3 25.8 43 59 A L H X S+ 0 0 0 -4,-1.9 4,-2.6 2,-0.2 5,-0.3 0.901 109.0 51.2 -69.8 -39.3 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 44 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.861 107.2 53.6 -64.5 -38.5 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 103 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.904 114.3 41.9 -62.3 -40.0 -8.6 73.6 29.1 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.877 130.4 22.1 -75.3 -41.8 -11.7 72.1 27.6 47 63 A F H < S- 0 0 47 -4,-2.6 -3,-0.2 1,-0.1 -2,-0.2 0.467 108.6-111.0-106.9 -6.3 -13.0 70.0 30.4 48 64 A G >X - 0 0 33 -4,-2.1 3,-1.2 -5,-0.3 4,-0.9 0.201 36.1 -80.9 86.2 150.8 -11.3 71.6 33.5 49 65 A K T 34 S+ 0 0 117 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.832 133.3 40.7 -56.6 -35.4 -8.6 70.1 35.6 50 66 A D T 34 S+ 0 0 127 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.531 105.7 66.6 -92.2 -5.6 -11.1 68.0 37.6 51 67 A G T <4 S+ 0 0 12 -3,-1.2 -33,-1.7 -35,-0.2 -34,-0.8 0.652 103.6 41.8 -89.0 -14.8 -13.2 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.3 -33,-0.2 -0.994 64.3-152.1-138.7 135.7 -10.5 65.0 32.9 53 69 A W E - b 0 19A 20 -35,-2.6 -33,-3.1 -2,-0.4 2,-0.5 -0.932 13.0-153.7-105.3 128.7 -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 -0.915 16.7 179.0-103.1 125.0 -4.8 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.3 -2,-0.5 -50,-0.2 -0.958 11.9-159.1-133.8 115.9 -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 -0.502 30.2-109.8 -87.2 158.2 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.812 60.1 141.2 -91.3 107.8 0.9 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.4 23,-0.1 5,-0.1 0.122 29.9 72.4-114.0-128.3 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 50 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.289 116.5 5.4 54.7-119.9 4.6 50.1 34.4 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.2 -2,-0.1 -1,-0.3 0.582 107.1 98.4 -72.8 -13.3 5.7 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.4 -1,-0.1 1,-0.2 13,-0.0 -0.678 42.5 168.0 -80.9 100.4 5.7 49.5 29.1 62 78 A R - 0 0 158 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.450 41.7-131.6 -88.8 -7.1 9.4 50.3 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.8 -37,-0.1 2,-0.4 0.896 35.6-173.9 53.8 47.0 9.0 51.8 25.2 64 80 A T > - 0 0 66 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.596 25.2-139.5 -75.9 122.3 12.0 49.7 24.1 65 81 A L G > S+ 0 0 103 -2,-0.4 3,-1.9 1,-0.3 4,-0.2 0.875 99.6 58.5 -48.8 -46.5 13.0 50.6 20.5 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.775 89.8 72.5 -58.3 -27.6 13.7 46.9 19.6 67 83 A D G X S+ 0 0 38 -3,-1.5 3,-1.3 1,-0.3 -1,-0.3 0.629 76.0 79.7 -66.1 -11.0 10.1 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.785 89.2 57.7 -63.8 -26.0 8.9 47.7 17.3 69 85 A A G < S+ 0 0 78 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.529 83.1 105.2 -81.2 -11.7 10.0 44.5 15.4 70 86 A L S X S- 0 0 68 -3,-1.3 3,-2.4 -4,-0.2 5,-0.1 -0.337 91.3 -94.6 -68.7 156.6 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 0.820 124.3 34.6 -38.1 -51.8 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 79 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.407 118.0-103.9 -91.9 6.5 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.569 99.5 42.3 84.6 6.5 4.7 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.935 95.8 -75.4-165.5 177.2 5.2 46.1 20.7 75 91 A S > - 0 0 21 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.504 30.3-123.1 -87.3 160.2 5.6 43.5 23.5 76 92 A S H > S+ 0 0 101 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.870 113.3 58.0 -66.1 -35.5 2.9 41.3 25.1 77 93 A A H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.897 105.6 48.9 -60.9 -42.1 3.8 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.918 109.6 51.1 -65.2 -42.5 3.1 46.3 27.3 79 95 A I H X S+ 0 0 8 -4,-1.8 4,-2.6 1,-0.2 5,-0.2 0.923 108.7 52.1 -60.8 -42.9 -0.2 45.2 25.8 80 96 A R H X S+ 0 0 182 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.901 108.6 52.3 -60.9 -38.5 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 46 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.940 111.7 43.8 -64.6 -47.2 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.901 112.0 53.0 -67.9 -38.4 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 28 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.908 107.0 54.6 -60.5 -40.7 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 19 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.862 106.2 50.9 -61.8 -36.1 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 2 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.899 109.6 49.1 -70.2 -39.9 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.3 2,-0.2 -2,-0.2 0.907 113.1 48.8 -63.8 -40.9 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 96 -4,-2.4 4,-1.9 2,-0.2 -2,-0.2 0.912 109.9 50.9 -65.5 -40.7 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 82 -4,-2.4 4,-3.0 2,-0.2 5,-0.3 0.899 110.5 50.0 -63.3 -39.1 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 7,-0.2 0.943 110.2 49.7 -63.8 -46.6 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 47 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.827 117.9 40.2 -61.1 -35.7 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 114 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.915 119.7 42.0 -80.5 -48.3 -14.1 49.6 37.1 92 108 A K H < S+ 0 0 58 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.911 133.1 18.5 -67.2 -43.6 -13.2 52.7 38.9 93 109 A a >< + 0 0 5 -4,-2.7 3,-1.9 -5,-0.3 -1,-0.2 -0.591 64.8 172.3-133.3 76.2 -15.3 55.1 36.8 94 110 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.729 81.2 49.8 -56.6 -24.8 -18.0 53.2 34.9 95 111 A D T 3 S+ 0 0 148 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.456 85.5 109.8 -96.7 2.4 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.9 2,-0.4 -7,-0.2 -78,-0.2 -0.449 68.1-127.1 -78.2 147.1 -16.6 58.1 32.3 97 113 A T E -c 18 0A 17 -80,-3.0 -78,-2.2 -2,-0.1 2,-0.3 -0.814 28.9-143.4 -91.3 134.0 -16.1 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.1 28,-2.4 -2,-0.4 29,-0.5 -0.695 20.5 179.4-101.4 153.7 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-2.0 -78,-2.2 -2,-0.3 2,-0.3 -0.966 9.6-168.0-144.5 153.2 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.924 10.0 172.0-143.6 165.4 -7.0 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.1 -2,-0.3 2,-0.3 -0.985 4.1-176.1-165.7 165.3 -3.8 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.967 15.6-140.5-166.6 155.0 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-1.8 3,-2.4 -2,-0.3 29,-0.2 -0.984 65.3 -41.2-125.6 130.4 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.7 4,-1.6 -2,-0.4 3,-1.2 -0.305 139.2 8.5 58.3-120.2 5.0 55.5 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.888 132.6 58.9 -58.2 -35.0 5.4 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.3 -82,-0.3 -1,-0.3 0.774 101.6 53.5 -63.6 -27.5 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.4 24,-0.2 -1,-0.2 0.876 109.6 46.8 -73.7 -40.0 0.3 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.905 113.7 50.3 -65.4 -41.0 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -36,-0.2 5,-0.2 0.927 110.3 48.5 -61.4 -45.4 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.937 113.6 47.7 -62.7 -41.9 -2.9 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 0.907 113.7 46.2 -65.0 -44.3 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.902 114.1 48.6 -65.5 -42.8 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.5 2,-0.2 -2,-0.2 0.936 112.2 47.5 -62.2 -48.4 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.884 109.6 54.4 -63.1 -37.7 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 69 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.898 113.8 41.0 -63.0 -40.4 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 73 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.632 92.7 114.1 -81.9 -19.0 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.5 2,-0.1 -3,-0.2 -3,-0.0 -0.146 80.5 -97.1 -56.3 149.3 -10.2 44.8 24.6 118 134 A D >> - 0 0 99 1,-0.1 4,-2.6 4,-0.0 3,-1.2 -0.458 37.3-124.1 -63.9 135.3 -13.6 43.5 25.8 119 135 A S H 3> S+ 0 0 65 1,-0.3 4,-2.7 2,-0.2 -1,-0.1 0.834 107.4 61.2 -54.5 -37.3 -16.1 45.1 23.5 120 136 A A H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.829 113.4 37.0 -61.3 -31.5 -18.1 46.6 26.3 121 137 A I H X4 S+ 0 0 11 -3,-1.2 3,-1.8 2,-0.2 4,-0.3 0.877 113.7 55.3 -85.7 -43.4 -15.0 48.7 27.3 122 138 A R H >< S+ 0 0 26 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.897 101.5 59.8 -55.9 -40.1 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 96 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.603 96.1 62.4 -66.6 -12.3 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 60 -3,-1.8 -26,-2.1 -5,-0.1 2,-1.2 0.489 76.6 98.3 -87.9 -8.9 -16.7 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.3 3,-0.1 -0.729 56.0-171.4 -83.2 101.7 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.4 2,-0.3 -2,-1.2 -27,-0.2 0.688 64.4 -1.8 -68.0 -23.7 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.943 57.1-160.5-167.7 146.4 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.1 -2,-0.3 2,-0.4 -1.000 7.1-158.9-135.3 133.1 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.6 -2,-0.4 2,-0.4 -0.937 6.9-168.9-113.9 133.7 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.5 24,-3.0 -2,-0.4 2,-0.4 -0.985 2.4-164.1-124.2 128.2 -2.5 57.9 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.7 -2,-0.4 -24,-0.2 -0.927 76.5 -3.2-111.1 136.4 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.5 2,-0.6 -2,-0.4 -1,-0.2 0.931 85.7-154.1 49.7 49.6 3.4 58.1 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.415 10.6-159.2 -62.0 106.1 1.3 54.9 13.4 134 150 A T T 3 S+ 0 0 4 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.654 91.5 45.7 -64.1 -19.9 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 44 1,-0.1 4,-2.9 2,-0.1 6,-0.3 0.085 78.1 117.3-109.4 22.5 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 36 -3,-1.9 5,-2.6 25,-0.4 6,-0.3 0.926 81.1 36.3 -56.2 -51.0 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 78 24,-0.3 3,-1.3 -4,-0.3 -1,-0.2 0.953 118.0 51.1 -69.1 -47.2 0.0 50.3 6.0 138 154 A Q T 345S+ 0 0 86 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.872 119.2 36.1 -58.3 -40.5 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 54 -4,-2.9 3,-1.3 3,-0.1 -1,-0.3 0.279 109.8-119.6 -97.0 7.9 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 179 -3,-1.3 -3,-0.2 1,-0.3 -4,-0.1 0.858 71.2 -55.7 56.8 39.8 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.8 -2,-0.2 -31,-0.1 -0.978 46.7-106.8-111.3 121.9 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.250 99.4 7.3 -53.0 137.2 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.597 109.6 105.0 67.5 15.3 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-1.8 -3,-0.5 -23,-0.0 -1,-0.2 -0.982 76.7-103.0-129.9 135.8 -12.8 49.8 16.1 147 163 A P > - 0 0 43 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.219 15.8-136.6 -61.2 141.4 -14.8 52.3 14.0 148 164 A A G > S+ 0 0 50 1,-0.2 3,-1.4 2,-0.2 -2,-0.0 0.832 102.3 61.8 -62.7 -34.2 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.713 105.1 47.9 -68.6 -17.8 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 66 -3,-1.1 -22,-2.5 -23,-0.1 2,-0.4 0.364 101.7 84.0-100.7 4.2 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 18 -3,-1.4 2,-0.4 -4,-0.2 -22,-0.2 -0.882 51.1-177.8-113.1 136.1 -10.1 57.0 14.6 152 168 A K E -e 129 0A 79 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.971 7.7-166.2-132.8 121.4 -7.8 59.8 13.6 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.896 7.3-161.5-109.4 132.2 -4.3 59.0 12.2 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.5 -2,-0.4 2,-0.5 -0.958 22.5 163.4-112.2 106.1 -1.6 61.6 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.967 27.5-141.7-129.9 109.9 1.0 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.5 3,-2.2 15,-0.2 6,-0.2 -0.445 26.4-102.7 -71.8 147.6 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 145 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.488 114.0 25.9 -66.2 130.2 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.409 83.5 128.5 94.2 -6.4 8.0 61.0 4.4 159 175 A D X - 0 0 2 -3,-2.2 3,-2.0 12,-0.2 4,-0.4 -0.758 45.2-162.3 -85.6 98.8 7.4 59.2 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-2.1 1,-0.3 3,-1.1 0.712 81.1 67.8 -55.9 -25.5 8.6 55.8 6.6 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.744 95.6 57.9 -69.9 -19.1 6.9 53.9 9.5 162 178 A b G < 5S+ 0 0 7 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.633 104.9 51.6 -82.6 -14.3 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 95 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.013 130.5 -81.7-112.4 27.9 4.5 53.1 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.528 94.6 109.8 91.6 6.3 5.6 49.7 6.1 165 181 A S < - 0 0 39 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.618 58.9-146.3-109.6 167.1 9.1 50.4 7.2 166 182 A L + 0 0 87 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.016 59.4 123.0-118.2 24.1 10.8 50.7 10.6 167 183 A I - 0 0 99 -7,-0.1 2,-0.8 1,-0.0 -6,-0.3 -0.724 57.8-137.6 -87.4 136.5 13.3 53.4 9.6 168 184 A V + 0 0 82 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.848 31.3 170.1 -99.2 108.4 13.1 56.6 11.6 169 185 A A > - 0 0 30 -2,-0.8 3,-2.0 -11,-0.1 4,-0.4 -0.668 49.8 -89.2-110.3 170.6 13.4 59.7 9.4 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.8 -2,-0.2 -11,-0.1 0.810 120.1 62.0 -49.9 -42.8 12.9 63.4 10.2 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.751 93.0 66.5 -59.7 -21.8 9.2 63.5 9.5 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.2 1,-0.2 -2,-0.2 0.735 101.7 48.8 -69.2 -21.1 8.6 60.9 12.3 173 189 A L G < S+ 0 0 119 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.2 0.185 92.3 83.6-103.6 17.7 9.7 63.5 14.8 174 190 A A < + 0 0 51 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.180 48.9 106.4-117.8 43.7 7.5 66.3 13.5 175 191 A Y > + 0 0 1 -3,-0.2 4,-2.1 1,-0.2 3,-0.3 0.409 44.9 106.0 -99.9 3.3 4.1 65.7 15.1 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.5 1,-0.2 3,-0.2 0.902 79.4 48.0 -46.6 -57.0 4.4 68.7 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.871 111.0 52.2 -56.1 -38.8 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 35 -3,-0.3 5,-2.7 1,-0.2 -2,-0.2 0.899 108.0 50.6 -64.7 -40.6 -0.6 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.1 0.772 111.9 49.5 -67.8 -27.5 -0.4 67.3 19.2 180 196 A R H <5S+ 0 0 142 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.744 130.6 1.3 -83.2 -25.3 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.5 4,-2.3 -5,-0.2 5,-0.2 0.629 124.9 34.0-127.6 -78.7 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 49 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.812 113.6 55.9 -58.9 -34.4 -5.9 68.9 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.895 114.6 58.8 -65.0 -31.9 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 126 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.930 108.4 45.3 -57.5 -44.8 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 25 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.930 113.1 49.2 -63.6 -48.6 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.914 112.4 48.0 -59.3 -43.7 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 26 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.922 111.7 50.0 -64.1 -43.0 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 105 -4,-2.1 4,-1.8 -5,-0.3 -2,-0.2 0.911 111.2 48.7 -62.8 -42.6 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 44 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.835 112.1 48.3 -68.1 -34.6 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.6 -5,-0.2 3,-0.6 0.925 113.1 47.2 -70.3 -45.0 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 106 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.809 101.8 66.6 -67.1 -26.9 -18.8 66.2 23.1 193 209 A A H 3< S+ 0 0 79 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.873 116.6 25.6 -61.1 -36.9 -20.5 64.2 20.3 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.748 128.6 42.3 -99.9 -26.0 -21.6 61.7 22.9 195 211 A R H < S- 0 0 104 -4,-2.6 -3,-0.2 1,-0.3 2,-0.2 0.703 96.8-136.4 -94.6 -17.8 -21.7 63.7 26.1 196 212 A G < 0 0 44 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.510 360.0 360.0 88.2-166.0 -23.3 66.8 24.8 197 213 A S 0 0 150 -2,-0.2 -1,-0.0 -4,-0.1 -4,-0.0 0.451 360.0 360.0-147.6 360.0 -21.9 70.2 25.9