==== 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 1CUH . 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) . 8440.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.5 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 . 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 . 9 4.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 16.2 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 . 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 0 242 0, 0.0 29,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -84.5 7.7 -8.3 16.0 2 18 A T + 0 0 25 34,-0.0 30,-2.3 35,-0.0 29,-2.0 0.092 360.0 83.8-108.8 26.2 9.7 -5.1 16.3 3 19 A T + 0 0 72 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.990 42.8 163.7-133.9 128.1 7.0 -2.7 17.4 4 20 A R + 0 0 47 -2,-0.4 52,-2.3 49,-0.0 3,-0.1 -0.983 9.9 171.5-142.7 131.4 5.8 -2.1 21.0 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.267 25.4 143.3-132.2 45.9 3.8 0.9 22.0 6 22 A D H > S+ 0 0 35 48,-2.0 4,-1.1 1,-0.2 49,-0.2 0.798 73.2 47.6 -63.5 -32.3 3.0 -0.2 25.6 7 23 A L H 4 S+ 0 0 0 47,-0.3 3,-0.2 2,-0.2 -1,-0.2 0.949 113.1 46.3 -72.1 -49.8 3.2 3.3 27.0 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.921 123.5 36.6 -59.9 -39.7 1.1 5.0 24.3 9 25 A N H < S+ 0 0 123 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.648 95.6 111.0 -85.5 -15.0 -1.5 2.2 24.7 10 26 A G < - 0 0 13 -4,-1.1 2,-0.5 -5,-0.3 5,-0.1 -0.243 67.0-125.6 -71.3 148.0 -1.2 1.7 28.4 11 27 A N > - 0 0 116 3,-0.2 3,-2.1 1,-0.1 -1,-0.1 -0.800 9.7-146.1 -86.1 126.2 -4.0 2.7 30.9 12 28 A S G > S+ 0 0 76 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.649 97.9 69.0 -70.4 -14.4 -2.7 5.0 33.7 13 29 A A G 3 S+ 0 0 99 1,-0.2 -1,-0.3 80,-0.0 -3,-0.0 0.670 111.0 33.9 -73.4 -14.5 -5.1 3.3 36.0 14 30 A S G < S+ 0 0 82 -3,-2.1 -1,-0.2 2,-0.0 -3,-0.2 -0.327 85.8 177.8-137.2 59.1 -2.9 0.2 35.7 15 31 A a < - 0 0 48 -3,-0.8 2,-0.1 77,-0.2 -3,-0.1 -0.232 28.4-122.0 -54.6 141.6 0.6 1.6 35.3 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.431 17.2-126.5 -75.2 160.8 3.5 -0.8 35.0 17 33 A D S S+ 0 0 91 34,-0.7 80,-2.8 33,-0.2 2,-0.4 0.763 95.0 39.9 -76.2 -29.1 6.3 -0.4 37.6 18 34 A V E -bc 52 97A 1 33,-1.7 35,-2.4 78,-0.2 2,-0.5 -0.986 65.3-167.4-128.2 133.0 9.0 -0.1 35.0 19 35 A I E -bc 53 98A 0 78,-2.5 80,-2.2 -2,-0.4 2,-0.5 -0.989 6.2-164.8-123.4 123.6 8.8 1.7 31.7 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.8 -2,-0.5 2,-0.5 -0.920 1.6-168.7-108.5 120.9 11.6 1.1 29.1 21 37 A I E -bc 55 100A 0 78,-2.3 80,-1.5 -2,-0.5 2,-0.4 -0.950 12.4-176.4-114.4 127.7 11.9 3.6 26.2 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.1 -2,-0.5 2,-0.5 -0.978 17.8-153.7-132.6 138.8 14.2 2.5 23.4 23 39 A A E - c 0 102A 0 78,-2.0 80,-1.8 -2,-0.4 87,-0.1 -0.949 20.3-139.3-116.0 124.9 15.4 4.1 20.2 24 40 A R - 0 0 20 -2,-0.5 82,-0.4 7,-0.4 9,-0.1 -0.167 23.9 -95.5 -73.4 167.1 16.5 1.9 17.2 25 41 A G > - 0 0 0 80,-0.2 3,-1.9 1,-0.2 79,-0.2 -0.298 56.9 -65.3 -76.2 171.7 19.4 2.3 14.9 26 42 A S T 3 S+ 0 0 17 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.289 120.1 5.3 -59.6 132.9 19.5 4.0 11.5 27 43 A T T 3 S+ 0 0 104 36,-2.9 -1,-0.3 35,-0.3 37,-0.1 0.232 94.8 140.2 77.7 -5.1 17.4 2.2 8.9 28 44 A E < - 0 0 27 -3,-1.9 -1,-0.2 35,-0.1 2,-0.2 -0.163 48.2-110.6 -75.8 161.9 15.9 -0.4 11.4 29 45 A T S >> S- 0 0 95 3,-0.1 4,-2.3 2,-0.0 3,-0.5 -0.479 71.2 -0.2 -94.3 168.3 12.4 -1.6 11.3 30 46 A G T 34 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.287 105.3 -69.0 56.9-147.1 9.4 -1.1 13.5 31 47 A N T 34 S+ 0 0 7 -29,-2.0 26,-0.7 2,-0.1 -7,-0.4 0.368 132.8 47.6-118.2 9.6 10.3 1.0 16.5 32 48 A L T <> S- 0 0 2 -30,-2.3 4,-1.8 -3,-0.5 3,-0.4 0.588 82.1-169.2-116.8 -15.4 12.6 -1.5 18.2 33 49 A G T < - 0 0 2 -4,-2.3 -2,-0.1 -31,-0.5 -1,-0.1 -0.123 55.7 -37.1 56.9-150.2 14.8 -2.7 15.4 34 50 A T T 4 S+ 0 0 93 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.830 137.6 37.8 -79.8 -33.4 17.1 -5.7 15.9 35 51 A L T >> S+ 0 0 9 -3,-0.4 4,-1.6 2,-0.1 3,-0.7 0.836 98.1 72.2 -93.0 -32.6 18.2 -5.3 19.5 36 52 A G H 3X S+ 0 0 0 -4,-1.8 4,-2.7 1,-0.2 3,-0.2 0.882 93.3 55.5 -51.0 -47.8 15.0 -3.9 21.3 37 53 A P H 3> S+ 0 0 24 0, 0.0 4,-2.2 0, 0.0 -1,-0.2 0.849 106.8 51.4 -59.0 -38.3 13.0 -7.3 21.2 38 54 A S H <> S+ 0 0 35 -3,-0.7 4,-1.5 -4,-0.3 -2,-0.2 0.896 111.3 46.2 -66.1 -41.8 15.9 -9.1 23.0 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.4 -3,-0.2 5,-0.2 0.963 112.3 52.9 -64.6 -47.6 16.1 -6.5 25.8 40 56 A A H X S+ 0 0 2 -4,-2.7 4,-2.6 1,-0.2 -2,-0.2 0.880 105.2 51.7 -57.3 -44.0 12.3 -6.5 26.2 41 57 A S H X S+ 0 0 60 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.928 111.9 48.5 -64.9 -34.4 11.9 -10.4 26.6 42 58 A N H X S+ 0 0 55 -4,-1.5 4,-1.9 2,-0.2 -1,-0.2 0.915 112.0 47.1 -67.6 -43.0 14.5 -10.3 29.3 43 59 A L H X S+ 0 0 0 -4,-2.4 4,-3.1 1,-0.2 5,-0.4 0.909 111.4 52.4 -64.7 -39.9 12.9 -7.4 31.2 44 60 A E H X S+ 0 0 30 -4,-2.6 4,-1.7 1,-0.2 -2,-0.2 0.851 108.1 51.3 -62.5 -37.5 9.5 -9.2 30.8 45 61 A S H < S+ 0 0 106 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.846 116.2 41.9 -63.5 -37.7 11.1 -12.3 32.3 46 62 A A H < S+ 0 0 38 -4,-1.9 -2,-0.2 -5,-0.1 -3,-0.2 0.891 130.0 22.4 -77.6 -43.6 12.4 -10.3 35.3 47 63 A F H < S- 0 0 49 -4,-3.1 -3,-0.2 -5,-0.2 -2,-0.2 0.584 110.2-106.7-103.7 -10.1 9.4 -8.0 36.0 48 64 A G >X - 0 0 31 -4,-1.7 3,-1.0 -5,-0.4 4,-0.9 0.126 34.5 -87.2 92.8 146.8 6.5 -9.9 34.5 49 65 A K T 34 S+ 0 0 119 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.844 134.4 43.7 -58.1 -31.1 4.7 -9.0 31.2 50 66 A D T 34 S+ 0 0 152 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.624 105.1 64.5 -88.9 -10.4 2.4 -6.7 33.3 51 67 A G T <4 S+ 0 0 12 -3,-1.0 -33,-1.7 -7,-0.2 -34,-0.7 0.655 104.1 43.9 -86.9 -13.2 5.4 -5.3 35.4 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.4 -3,-0.2 -33,-0.2 -0.990 63.1-153.1-138.4 138.6 7.1 -3.6 32.5 53 69 A W E - b 0 19A 26 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.942 13.8-154.1-107.7 133.5 5.9 -1.4 29.5 54 70 A I E + b 0 20A 0 -2,-0.4 -48,-2.0 -35,-0.2 2,-0.4 -0.942 16.4 177.7-107.5 123.0 8.2 -1.5 26.4 55 71 A Q E -Ab 5 21A 1 -35,-2.8 -33,-2.2 -2,-0.5 -50,-0.2 -0.970 12.4-159.7-133.2 116.3 8.0 1.6 24.3 56 72 A G E - b 0 22A 0 -52,-2.3 2,-0.8 -2,-0.4 -33,-0.2 -0.564 32.6-106.3 -86.7 159.6 10.0 2.1 21.1 57 73 A V + 0 0 0 -35,-2.1 -33,-0.3 -26,-0.7 25,-0.1 -0.769 60.8 144.5 -90.5 115.5 10.6 5.6 19.8 58 74 A G > + 0 0 14 -2,-0.8 3,-2.6 23,-0.1 -1,-0.1 0.106 29.8 68.8-117.5-133.0 8.4 5.9 16.8 59 75 A G T 3 S+ 0 0 44 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.186 116.9 7.3 55.5-120.1 6.5 8.8 15.3 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.4 1,-0.1 -1,-0.3 0.576 105.2 100.0 -74.0 -7.9 8.8 11.5 14.1 61 77 A Y < + 0 0 1 -3,-2.6 -1,-0.1 1,-0.2 -2,-0.0 -0.656 41.1 166.7 -83.9 99.0 11.9 9.4 14.6 62 78 A R - 0 0 163 -2,-1.4 -35,-0.3 2,-0.0 -1,-0.2 0.640 38.1-137.0 -85.4 -17.3 12.5 8.1 11.1 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -3,-0.1 2,-0.2 0.894 35.9-179.1 56.4 49.0 16.1 6.8 11.8 64 80 A T - 0 0 61 -38,-0.2 3,-0.5 1,-0.1 4,-0.4 -0.478 35.2-131.8 -77.3 140.4 17.4 8.3 8.6 65 81 A L S > S+ 0 0 102 1,-0.2 3,-1.5 -2,-0.2 4,-0.3 0.922 105.5 58.6 -60.3 -39.7 21.0 7.8 7.6 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.7 2,-0.2 4,-0.2 0.836 92.2 67.3 -61.2 -29.4 21.4 11.5 6.8 67 83 A D G > S+ 0 0 35 -3,-0.5 3,-1.3 1,-0.3 -1,-0.3 0.683 81.7 76.2 -72.6 -11.3 20.4 12.6 10.2 68 84 A N G < S+ 0 0 13 -3,-1.5 -1,-0.3 -4,-0.4 -2,-0.2 0.824 90.5 57.4 -62.0 -30.3 23.6 11.2 11.7 69 85 A A G < S+ 0 0 86 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.538 84.2 104.5 -78.7 -9.2 25.4 14.2 10.3 70 86 A L S X S- 0 0 73 -3,-1.3 3,-2.5 -4,-0.2 5,-0.1 -0.359 92.7 -88.4 -72.9 161.1 23.2 16.7 12.2 71 87 A P T 3 S+ 0 0 118 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.808 123.8 29.2 -44.8 -49.1 24.8 18.5 15.3 72 88 A R T 3 S- 0 0 76 2,-0.6 40,-0.2 1,-0.0 3,-0.1 0.293 120.5 -95.8-102.6 18.9 23.9 16.0 17.9 73 89 A G S < S+ 0 0 1 -3,-2.5 2,-0.3 1,-0.2 36,-0.2 0.584 101.7 43.0 86.1 6.7 23.9 12.9 15.7 74 90 A T S S- 0 0 5 34,-0.1 -2,-0.6 -6,-0.1 -1,-0.2 -0.949 92.8 -73.5-163.5 179.4 20.1 12.9 15.1 75 91 A S > - 0 0 16 -2,-0.3 4,-2.2 1,-0.1 5,-0.2 -0.502 27.9-126.2 -87.3 151.9 17.2 15.4 14.2 76 92 A S H > S+ 0 0 90 1,-0.2 4,-2.5 2,-0.2 5,-0.2 0.873 112.9 57.0 -56.6 -42.8 15.5 17.9 16.5 77 93 A A H > S+ 0 0 55 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.908 107.4 48.1 -59.5 -38.0 12.1 16.3 15.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.6 1,-0.2 5,-0.2 0.940 110.1 51.0 -69.7 -42.6 13.4 12.9 16.8 79 95 A I H X S+ 0 0 7 -4,-2.2 4,-3.1 1,-0.2 5,-0.2 0.943 110.0 51.2 -57.5 -42.8 14.7 14.4 20.1 80 96 A R H X S+ 0 0 181 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.905 108.4 52.0 -63.6 -36.5 11.3 16.0 20.6 81 97 A E H X S+ 0 0 55 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.953 112.8 43.1 -62.5 -50.0 9.6 12.7 20.0 82 98 A M H X S+ 0 0 0 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.917 113.0 52.5 -68.8 -37.0 11.7 10.9 22.6 83 99 A L H X S+ 0 0 24 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.917 107.7 53.2 -58.0 -42.2 11.3 13.8 25.1 84 100 A G H X S+ 0 0 23 -4,-2.4 4,-2.8 -5,-0.2 -1,-0.2 0.853 107.3 51.4 -62.9 -36.1 7.6 13.6 24.6 85 101 A L H X S+ 0 0 1 -4,-1.8 4,-2.6 2,-0.2 -1,-0.2 0.929 110.0 47.8 -70.4 -40.9 7.7 9.9 25.5 86 102 A F H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.930 114.1 48.7 -61.1 -41.8 9.6 10.5 28.7 87 103 A Q H X S+ 0 0 90 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.933 111.0 49.8 -62.3 -46.6 7.1 13.3 29.5 88 104 A Q H X S+ 0 0 77 -4,-2.8 4,-2.9 2,-0.2 5,-0.4 0.901 109.1 52.6 -57.2 -42.8 4.2 10.9 28.7 89 105 A A H X S+ 0 0 0 -4,-2.6 4,-2.7 1,-0.2 7,-0.2 0.947 112.0 44.8 -60.4 -44.2 5.7 8.2 31.0 90 106 A N H < S+ 0 0 39 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.897 115.1 48.8 -70.4 -35.6 6.0 10.6 33.9 91 107 A T H < S+ 0 0 117 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.944 119.5 35.3 -70.6 -47.7 2.5 12.0 33.3 92 108 A K H < S+ 0 0 51 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.912 135.5 21.0 -71.1 -41.2 0.7 8.7 33.1 93 109 A a >< + 0 0 4 -4,-2.7 3,-2.2 -5,-0.4 -1,-0.2 -0.599 62.5 169.5-133.8 73.8 2.8 6.9 35.6 94 110 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.736 82.0 51.4 -65.4 -19.7 4.6 9.2 38.0 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 -5,-0.0 -5,-0.1 0.427 86.4 108.6 -93.7 -1.6 5.7 6.3 40.3 96 112 A A < - 0 0 8 -3,-2.2 2,-0.4 -7,-0.2 -78,-0.2 -0.468 69.4-126.2 -76.0 147.5 7.2 4.2 37.6 97 113 A T E -c 18 0A 14 -80,-2.8 -78,-2.5 -2,-0.1 2,-0.3 -0.816 27.8-144.4 -87.9 135.6 11.0 3.7 37.3 98 114 A L E +cd 19 125A 3 26,-2.5 28,-2.3 -2,-0.4 29,-0.5 -0.736 20.3 178.5 -99.3 149.7 12.2 4.6 33.8 99 115 A I E -c 20 0A 0 -80,-2.2 -78,-2.3 -2,-0.3 2,-0.3 -0.968 9.3-170.2-143.3 156.2 15.0 2.9 31.9 100 116 A A E +cd 21 128A 0 27,-1.9 29,-2.0 -2,-0.3 2,-0.3 -0.882 9.5 171.0-145.8 166.6 16.2 3.8 28.4 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.0 -2,-0.3 2,-0.3 -0.980 5.0-174.6-169.6 166.2 18.4 2.5 25.6 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.972 15.5-139.9-168.6 156.3 19.4 3.1 22.1 103 119 A Y E > - d 0 131A 18 -80,-1.8 3,-1.9 -2,-0.3 29,-0.2 -0.983 66.7 -37.0-122.1 133.3 21.5 1.6 19.3 104 120 A S T >> S+ 0 0 11 27,-2.5 4,-1.7 -2,-0.4 3,-1.3 -0.291 139.2 5.5 60.3-126.0 23.6 3.6 16.7 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.898 133.6 59.5 -57.1 -34.5 21.7 6.8 15.8 106 122 A G H <> S+ 0 0 0 -3,-1.9 4,-2.4 -82,-0.4 -1,-0.3 0.797 101.4 54.0 -62.5 -27.5 19.2 5.7 18.5 107 123 A A H <> S+ 0 0 0 -3,-1.3 4,-2.4 24,-0.2 -1,-0.2 0.908 109.5 46.1 -74.5 -39.6 22.1 5.9 21.1 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.902 113.2 51.9 -66.3 -37.8 22.9 9.5 20.0 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.9 -5,-0.2 5,-0.2 0.947 109.4 47.6 -62.6 -46.5 19.1 10.2 20.3 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.944 113.3 49.6 -61.2 -42.0 18.8 8.7 23.8 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.919 114.3 43.9 -65.8 -39.1 21.9 10.8 24.8 112 128 A A H X S+ 0 0 4 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.911 113.7 50.3 -73.4 -39.6 20.5 14.0 23.4 113 129 A S H X S+ 0 0 0 -4,-2.9 4,-1.4 -5,-0.2 -2,-0.2 0.946 112.4 46.5 -62.0 -47.4 17.0 13.4 24.8 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.3 -5,-0.2 -2,-0.2 0.910 109.3 55.4 -66.4 -36.8 18.3 12.7 28.3 115 131 A E H < S+ 0 0 64 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.916 115.3 38.4 -56.5 -44.7 20.6 15.8 28.1 116 132 A D H < S+ 0 0 76 -4,-2.1 -1,-0.2 -5,-0.1 -2,-0.2 0.602 93.3 113.6 -82.2 -15.8 17.6 18.0 27.3 117 133 A L S < S- 0 0 3 -4,-1.4 2,-0.0 -3,-0.3 -3,-0.0 -0.274 82.2 -93.4 -62.6 142.8 15.1 16.3 29.6 118 134 A D >> - 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0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.2 -0.530 11.5-158.1 -71.6 113.0 27.2 4.9 20.5 134 150 A T T 3 S+ 0 0 3 -2,-0.7 4,-0.2 -30,-0.6 3,-0.2 0.646 92.0 46.1 -70.0 -16.0 28.0 7.3 17.7 135 151 A K T 3> S+ 0 0 41 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.044 77.4 116.3-112.2 29.1 29.0 10.1 20.1 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.9 25,-0.4 6,-0.3 0.954 81.6 36.3 -62.9 -48.8 31.2 7.9 22.3 137 153 A L T >45S+ 0 0 79 24,-0.4 3,-1.4 -4,-0.2 -1,-0.2 0.952 118.9 50.0 -68.9 -44.0 34.5 9.7 21.6 138 154 A Q T 345S+ 0 0 79 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.863 119.2 37.3 -63.9 -39.3 32.9 13.2 21.4 139 155 A N T ><5S- 0 0 55 -4,-2.6 3,-1.6 3,-0.1 -1,-0.3 0.291 110.1-121.4 -97.4 10.9 31.1 12.7 24.7 140 156 A R T < 5S- 0 0 193 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.867 72.4 -54.4 49.0 43.9 34.0 10.8 26.3 141 157 A G T 3 - 0 0 0 3,-0.4 3,-1.7 -2,-0.2 -31,-0.1 -0.976 46.8-109.1 -99.7 122.2 25.5 11.0 28.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.241 99.5 7.9 -48.7 134.0 25.6 14.9 29.1 145 161 A N T 3 S+ 0 0 106 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.592 110.0 103.0 69.2 14.9 23.9 15.7 32.5 146 162 A Y S < S- 0 0 3 -3,-1.7 -3,-0.4 -23,-0.0 -1,-0.2 -0.984 76.1-106.2-131.8 137.2 23.5 12.0 33.4 147 163 A P > - 0 0 49 0, 0.0 3,-1.3 0, 0.0 4,-0.2 -0.310 17.1-129.7 -70.7 147.5 25.7 10.1 35.9 148 164 A A G > S+ 0 0 55 1,-0.3 3,-1.7 2,-0.2 -2,-0.0 0.845 104.6 62.2 -59.6 -36.9 28.4 7.6 34.9 149 165 A D G 3 S+ 0 0 101 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.718 104.5 47.6 -69.1 -17.9 27.1 4.9 37.2 150 166 A R G < S+ 0 0 53 -3,-1.3 -22,-2.5 -23,-0.1 2,-0.4 0.367 101.0 83.7 -96.4 2.5 23.7 4.8 35.5 151 167 A T E < -e 128 0A 18 -3,-1.7 2,-0.4 -4,-0.2 -22,-0.2 -0.871 50.7-179.2-109.1 137.8 25.3 4.6 32.0 152 168 A K E -e 129 0A 71 -24,-1.9 -22,-2.6 -2,-0.4 2,-0.5 -0.945 9.7-165.3-135.1 118.9 26.5 1.4 30.3 153 169 A V E -e 130 0A 40 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.862 6.9-160.7-104.4 132.7 28.1 1.8 26.8 154 170 A F E +e 131 0A 19 -24,-3.1 -22,-2.6 -2,-0.5 2,-0.4 -0.963 24.2 161.0-111.6 106.5 28.6 -1.2 24.6 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.950 28.0-142.3-130.6 111.3 31.2 -0.2 22.0 156 172 A N > - 0 0 47 -2,-0.4 3,-2.0 15,-0.2 6,-0.2 -0.387 26.6-100.9 -72.4 149.6 33.0 -3.0 20.2 157 173 A T T 3 S+ 0 0 142 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.497 115.0 24.9 -60.2 132.1 36.7 -2.9 19.2 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.387 84.9 126.0 86.7 -7.7 36.7 -2.0 15.4 159 175 A D X - 0 0 2 -3,-2.0 3,-2.0 12,-0.2 4,-0.3 -0.715 46.1-164.6 -82.6 102.7 33.3 -0.3 15.6 160 176 A L G > >S+ 0 0 59 -2,-1.3 5,-2.0 1,-0.3 3,-1.0 0.680 78.8 69.6 -66.9 -17.9 34.4 3.0 14.1 161 177 A V G > 5S+ 0 0 2 6,-0.3 3,-0.8 1,-0.2 -25,-0.4 0.786 95.7 57.1 -73.3 -17.5 31.4 5.0 15.2 162 178 A b G < 5S+ 0 0 8 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.578 104.8 52.4 -82.2 -6.4 32.7 4.6 18.8 163 179 A T G < 5S- 0 0 95 -3,-1.0 -1,-0.2 -4,-0.3 -2,-0.2 -0.011 130.3 -81.6-122.8 24.6 36.0 6.3 17.8 164 180 A G T < 5S+ 0 0 35 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.544 96.3 100.4 93.9 8.2 34.6 9.5 16.1 165 181 A S < - 0 0 38 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.598 62.5-141.2-115.0 178.2 33.7 8.3 12.6 166 182 A L + 0 0 91 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.286 58.5 124.5-121.3 10.5 30.5 7.4 11.0 167 183 A I - 0 0 108 -7,-0.2 2,-0.6 1,-0.1 -6,-0.3 -0.541 56.8-137.7 -73.7 130.4 31.7 4.4 8.9 168 184 A V + 0 0 84 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.797 29.9 174.1 -91.5 116.7 29.7 1.3 9.6 169 185 A A > - 0 0 32 -2,-0.6 3,-2.1 -11,-0.1 4,-0.4 -0.742 48.3 -89.6-119.9 166.8 32.0 -1.7 9.9 170 186 A A G > S+ 0 0 76 1,-0.3 3,-1.8 -2,-0.2 -11,-0.1 0.800 121.0 62.2 -54.1 -34.4 31.1 -5.3 10.9 171 187 A P G > S+ 0 0 39 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.768 94.6 66.1 -64.1 -19.1 31.7 -4.9 14.7 172 188 A H G < S+ 0 0 4 -3,-2.1 3,-0.3 -14,-0.3 -2,-0.2 0.737 101.0 48.8 -68.2 -23.4 28.8 -2.3 14.5 173 189 A L G < S+ 0 0 116 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.212 92.5 83.0-101.5 15.7 26.5 -5.1 13.7 174 190 A A < + 0 0 51 -3,-1.3 4,-0.3 1,-0.2 -1,-0.2 -0.011 52.6 101.8-114.5 32.9 27.6 -7.4 16.5 175 191 A Y >> + 0 0 2 -3,-0.3 4,-2.3 1,-0.2 3,-0.6 0.565 47.4 101.4 -95.3 -0.2 25.6 -6.2 19.5 176 192 A G H 3> S+ 0 0 27 -3,-0.3 4,-1.5 1,-0.2 -1,-0.2 0.900 82.6 48.8 -47.3 -53.5 23.0 -9.0 19.6 177 193 A P H 3> S+ 0 0 86 0, 0.0 4,-0.7 0, 0.0 -1,-0.2 0.889 111.3 51.1 -59.8 -33.3 24.6 -11.0 22.4 178 194 A D H X4>S+ 0 0 38 -3,-0.6 5,-2.5 -4,-0.3 3,-0.7 0.909 106.4 53.5 -70.8 -39.9 25.0 -7.9 24.5 179 195 A A H 3<5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.781 113.5 43.3 -66.0 -28.6 21.4 -6.9 24.1 180 196 A E H 3<5S+ 0 0 110 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.549 128.5 17.9 -94.1 -5.3 20.2 -10.4 25.4 181 197 A G T 5S+ 0 0 45 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.817 117.8 58.3 -61.5 -32.4 24.7 -7.9 30.0 183 199 A A H > S+ 0 0 2 0, 0.0 4,-2.9 0, 0.0 5,-0.2 0.917 115.1 55.6 -62.9 -37.7 19.2 -6.2 30.4 185 201 A E H X S+ 0 0 135 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.900 108.3 48.3 -59.4 -39.2 21.1 -7.5 33.5 186 202 A F H X S+ 0 0 23 -4,-2.4 4,-2.6 2,-0.2 -1,-0.2 0.942 113.0 46.9 -62.6 -48.7 22.5 -3.9 33.9 187 203 A L H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.927 112.1 49.7 -61.7 -43.1 19.1 -2.3 33.6 188 204 A I H X S+ 0 0 23 -4,-2.9 4,-2.4 1,-0.2 -1,-0.2 0.921 111.0 50.4 -63.9 -45.2 17.4 -4.8 36.0 189 205 A E H X S+ 0 0 119 -4,-2.3 4,-2.3 -5,-0.2 -1,-0.2 0.930 110.7 48.9 -57.9 -45.2 20.2 -4.2 38.5 190 206 A K H X S+ 0 0 35 -4,-2.6 4,-2.0 2,-0.2 5,-0.2 0.872 109.0 52.6 -68.2 -32.1 19.8 -0.4 38.3 191 207 A V H X S+ 0 0 1 -4,-2.3 4,-2.9 2,-0.2 5,-0.4 0.977 110.7 47.7 -64.8 -49.5 16.0 -0.6 38.7 192 208 A R H X S+ 0 0 134 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.870 108.7 55.7 -61.1 -35.1 16.4 -2.7 41.9 193 209 A A H < S+ 0 0 72 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.929 114.0 37.5 -65.6 -44.6 19.0 -0.2 43.2 194 210 A V H < S+ 0 0 67 -4,-2.0 -2,-0.2 -3,-0.2 -1,-0.2 0.910 125.4 39.4 -74.3 -36.7 16.7 2.9 42.9 195 211 A R H < S- 0 0 109 -4,-2.9 2,-0.3 1,-0.2 -3,-0.2 0.895 96.1-157.4 -75.1 -32.8 13.5 1.0 44.0 196 212 A G < 0 0 36 -4,-2.6 -1,-0.2 -5,-0.4 -2,-0.1 -0.641 360.0 360.0 81.6-150.2 15.3 -1.0 46.6 197 213 A S 0 0 166 -2,-0.3 -4,-0.0 -4,-0.1 0, 0.0 -0.678 360.0 360.0-156.0 360.0 13.7 -4.3 47.6