==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 07-OCT-95 1FFC . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR C.CAMBILLAU,C.MARTINEZ,A.NICOLAS . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8561.0 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 . 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 . 11 5.6 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 0 213 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-170.6 5.5 67.3 32.9 2 18 A T + 0 0 42 30,-0.1 29,-2.4 1,-0.0 30,-2.2 0.391 360.0 70.0 -80.8 -0.9 6.0 63.9 31.4 3 19 A T + 0 0 40 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.979 50.2 163.1-124.6 121.7 4.4 61.7 34.2 4 20 A R + 0 0 55 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.985 10.3 166.7-137.5 122.8 0.6 61.7 34.8 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.243 23.7 143.1-127.2 45.7 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 35 48,-2.1 4,-1.3 1,-0.2 49,-0.2 0.809 73.4 47.5 -57.6 -38.3 -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 0.932 114.9 44.4 -70.5 -47.5 -6.5 57.4 37.0 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.905 122.6 38.5 -62.3 -41.3 -4.3 55.3 39.3 9 25 A N H < S+ 0 0 125 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.650 96.8 109.2 -83.2 -19.2 -4.2 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.3 2,-0.5 -5,-0.3 5,-0.1 -0.238 69.8-117.5 -67.9 149.3 -7.8 59.3 41.5 11 27 A N > - 0 0 115 3,-0.2 3,-1.8 1,-0.1 -1,-0.1 -0.719 9.8-148.6 -87.2 125.9 -10.6 58.8 43.9 12 28 A S G > S+ 0 0 78 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.726 97.8 64.2 -62.5 -24.3 -13.5 56.7 42.7 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.623 113.1 33.3 -74.5 -16.8 -15.9 58.8 44.8 14 30 A S G < S+ 0 0 82 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.2 -0.374 85.5 177.8-136.5 57.3 -15.0 61.8 42.7 15 31 A a < - 0 0 43 -3,-0.8 -3,-0.1 77,-0.1 2,-0.1 -0.290 29.7-118.3 -60.7 142.6 -14.5 60.3 39.2 16 32 A R - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.394 16.8-127.3 -76.3 158.7 -13.7 62.6 36.3 17 33 A D S S+ 0 0 90 34,-0.7 80,-2.9 33,-0.2 2,-0.4 0.748 95.0 40.8 -76.9 -27.3 -16.2 62.6 33.4 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.5 78,-0.2 2,-0.5 -0.989 65.2-168.1-127.4 132.5 -13.4 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-1.9 -2,-0.4 2,-0.5 -0.979 6.4-163.1-122.1 122.6 -10.4 59.6 31.2 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.9 -2,-0.5 2,-0.5 -0.909 2.3-167.9-108.1 124.5 -7.6 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.3 80,-1.6 -2,-0.5 2,-0.4 -0.965 12.9-178.3-115.4 123.5 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-1.9 -2,-0.5 2,-0.5 -0.971 18.7-154.2-130.6 139.2 -2.0 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 -0.918 19.6-140.1-113.3 129.1 1.1 55.5 25.3 24 40 A R - 0 0 4 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.130 21.8 -99.5 -79.4 172.4 4.4 57.2 24.5 25 41 A G > - 0 0 0 80,-0.2 3,-1.5 1,-0.2 79,-0.1 -0.311 56.8 -60.4 -85.6 177.1 7.0 56.5 21.7 26 42 A S T 3 S+ 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.269 118.3 2.1 -61.0 138.9 10.2 54.5 22.0 27 43 A T T 3 S+ 0 0 117 36,-2.8 -1,-0.2 35,-0.3 2,-0.1 0.468 94.6 141.4 65.0 5.7 12.8 55.8 24.4 28 44 A E < - 0 0 28 -3,-1.5 -1,-0.2 35,-0.1 2,-0.1 -0.409 49.6-109.0 -77.1 157.3 10.6 58.7 25.6 29 45 A T S > S- 0 0 91 -3,-0.1 4,-1.9 -2,-0.1 3,-0.5 -0.340 71.1 -4.5 -87.2 167.1 10.5 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 -0.251 105.0 -65.6 53.2-142.2 7.9 59.4 32.0 31 47 A N T 4 S+ 0 0 7 -29,-2.4 26,-0.8 2,-0.1 -7,-0.4 0.341 132.5 47.1-121.7 6.0 4.7 57.9 30.8 32 48 A L T > S- 0 0 1 -30,-2.2 4,-1.7 -3,-0.5 3,-0.4 0.587 81.7-171.4-117.9 -20.4 3.6 60.7 28.4 33 49 A G T < - 0 0 2 -4,-1.9 -1,-0.1 -31,-0.5 -2,-0.1 -0.185 54.5 -33.5 62.6-149.8 6.8 61.4 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.816 137.5 33.7 -79.6 -34.2 7.1 64.4 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.4 4,-1.5 2,-0.1 3,-0.5 0.780 99.9 73.9 -93.9 -32.4 3.5 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 3,-0.2 0.876 92.0 55.6 -51.3 -47.3 1.3 63.7 25.6 37 53 A P H 3> S+ 0 0 37 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.864 106.1 51.3 -56.8 -38.2 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 35 -3,-0.5 4,-1.3 -4,-0.3 -2,-0.2 0.882 112.8 45.0 -65.7 -40.4 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-1.9 -3,-0.2 5,-0.2 0.942 111.9 54.0 -68.3 -46.3 -2.5 67.1 24.4 40 56 A A H X S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 3,-0.2 0.916 105.0 51.3 -55.1 -49.3 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 58 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.876 111.3 49.5 -60.4 -34.1 -3.0 70.7 28.7 42 58 A N H X S+ 0 0 59 -4,-1.3 4,-1.4 2,-0.2 -1,-0.2 0.846 109.3 50.0 -73.7 -33.1 -5.6 71.2 25.9 43 59 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 -3,-0.2 5,-0.4 0.917 109.7 53.0 -68.7 -41.2 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 33 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.870 106.1 53.0 -60.7 -39.6 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 104 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.870 114.7 41.8 -64.1 -35.2 -8.6 73.7 29.2 46 62 A A H < S+ 0 0 32 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.2 0.827 130.9 21.6 -82.3 -36.1 -11.7 72.2 27.6 47 63 A F H < S- 0 0 49 -4,-2.5 -3,-0.2 -5,-0.1 -2,-0.2 0.489 107.6-117.1-110.8 -7.6 -13.0 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.2 3,-1.3 -5,-0.4 4,-1.0 0.195 35.2 -78.0 83.4 152.0 -11.3 71.6 33.4 49 65 A K T 34 S+ 0 0 153 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.820 132.8 41.5 -55.5 -37.4 -8.7 69.9 35.7 50 66 A D T 34 S+ 0 0 150 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.512 108.4 64.5 -88.0 -5.2 -11.2 67.9 37.7 51 67 A G T <4 S+ 0 0 13 -3,-1.3 -33,-1.6 -35,-0.2 -34,-0.7 0.669 104.6 41.3 -90.3 -17.9 -13.2 67.1 34.6 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.3 -33,-0.2 -0.992 62.9-154.7-137.1 135.1 -10.5 65.1 32.9 53 69 A W E - b 0 19A 24 -35,-2.5 -33,-3.1 -2,-0.4 2,-0.5 -0.940 11.8-154.6-107.3 128.1 -8.0 62.5 34.1 54 70 A I E - b 0 20A 0 -2,-0.5 -48,-2.1 -35,-0.2 2,-0.4 -0.902 15.6-179.8-103.3 124.1 -4.8 62.0 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.2 -2,-0.5 -50,-0.2 -0.969 11.3-158.0-131.2 119.0 -3.2 58.6 32.5 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.514 28.9-110.8 -88.5 156.8 0.0 57.5 30.8 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.814 60.1 140.8 -91.3 106.6 0.9 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.2 23,-0.1 5,-0.1 0.105 30.2 71.8-113.9-129.9 3.8 53.2 32.4 59 75 A G T 3 S+ 0 0 57 1,-0.3 19,-0.1 -2,-0.1 -2,-0.0 -0.298 116.4 5.8 56.6-121.1 4.5 50.0 34.5 60 76 A A T 3 S+ 0 0 47 17,-0.2 2,-1.1 -2,-0.1 -1,-0.3 0.609 107.5 97.7 -70.3 -16.5 5.6 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.2 -1,-0.1 17,-0.2 13,-0.0 -0.665 42.7 167.0 -79.1 99.9 5.6 49.4 29.1 62 78 A R - 0 0 157 -2,-1.1 -35,-0.3 2,-0.1 -1,-0.2 0.460 40.7-132.9 -92.3 -3.9 9.3 50.2 28.8 63 79 A A - 0 0 3 1,-0.2 -36,-2.8 -37,-0.1 2,-0.5 0.891 33.8-175.9 50.4 49.9 9.1 51.7 25.3 64 80 A T > - 0 0 73 -38,-0.2 3,-1.7 1,-0.1 4,-0.3 -0.654 26.0-138.3 -79.8 123.3 12.1 49.7 24.1 65 81 A L G > S+ 0 0 98 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.869 99.5 60.0 -47.7 -47.3 13.0 50.6 20.5 66 82 A G G > S+ 0 0 52 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.739 88.7 73.5 -57.0 -25.3 13.7 46.9 19.5 67 83 A D G X S+ 0 0 41 -3,-1.7 3,-1.5 1,-0.3 -1,-0.3 0.620 75.1 80.4 -67.2 -11.0 10.1 45.9 20.4 68 84 A L G < S+ 0 0 11 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.760 88.6 57.5 -63.9 -24.6 8.9 47.7 17.2 69 85 A A G < S+ 0 0 78 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.499 82.7 105.5 -84.5 -9.9 10.0 44.5 15.4 70 86 A L S X S- 0 0 69 -3,-1.5 3,-2.1 -4,-0.1 5,-0.1 -0.359 91.5 -94.7 -68.1 157.1 7.8 42.2 17.4 71 87 A P T 3 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.818 123.8 34.6 -39.8 -48.9 4.7 40.8 15.7 72 88 A R T 3 S- 0 0 81 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.436 117.6-103.9 -94.1 5.1 2.3 43.4 17.1 73 89 A G S < S+ 0 0 0 -3,-2.1 2,-0.3 1,-0.2 36,-0.2 0.532 99.3 41.0 85.9 6.2 4.7 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.931 95.7 -75.3-165.9 176.6 5.2 46.1 20.8 75 91 A S > - 0 0 23 -2,-0.3 4,-1.6 1,-0.1 5,-0.1 -0.429 30.9-121.3 -85.5 164.4 5.6 43.5 23.5 76 92 A S H > S+ 0 0 97 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.888 113.8 57.4 -68.1 -37.9 3.0 41.2 25.1 77 93 A A H > S+ 0 0 51 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.891 105.1 50.4 -59.9 -42.0 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.907 108.8 50.9 -64.4 -41.6 3.1 46.2 27.3 79 95 A I H X S+ 0 0 10 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.916 109.3 51.1 -63.0 -43.1 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 204 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.901 109.1 52.4 -61.8 -38.6 -1.3 43.6 29.1 81 97 A E H X S+ 0 0 53 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.941 112.3 43.4 -64.4 -45.0 -0.3 46.8 30.9 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.903 112.3 52.9 -70.1 -35.5 -2.5 49.0 28.7 83 99 A L H X S+ 0 0 27 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.898 106.3 55.4 -62.6 -40.3 -5.4 46.5 28.8 84 100 A G H X S+ 0 0 21 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.845 105.3 51.8 -61.9 -34.7 -5.2 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.888 109.4 48.4 -71.1 -38.7 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.909 113.4 48.3 -65.5 -41.2 -8.7 50.4 30.4 87 103 A Q H X S+ 0 0 95 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.897 110.6 51.6 -65.7 -38.4 -10.1 47.7 32.8 88 104 A Q H X S+ 0 0 77 -4,-2.3 4,-2.7 2,-0.2 5,-0.3 0.890 109.8 49.2 -64.0 -40.3 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 7,-0.2 0.920 110.2 51.3 -65.8 -41.6 -10.9 52.9 34.3 90 106 A N H < S+ 0 0 44 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.836 117.0 38.3 -64.2 -37.8 -14.1 50.8 33.6 91 107 A T H < S+ 0 0 103 -4,-1.8 -2,-0.2 2,-0.1 -1,-0.2 0.905 120.2 44.6 -80.7 -44.5 -14.3 49.5 37.1 92 108 A K H < S+ 0 0 57 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.887 131.6 18.5 -66.4 -41.8 -13.2 52.7 38.9 93 109 A a >< + 0 0 5 -4,-2.6 3,-2.0 -5,-0.3 -1,-0.2 -0.601 65.8 175.6-136.1 76.6 -15.4 55.1 36.9 94 110 A P T 3 S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.741 82.5 46.9 -50.8 -31.4 -18.2 53.1 35.1 95 111 A D T 3 S+ 0 0 147 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.402 84.6 111.3 -97.9 4.2 -19.7 56.3 33.7 96 112 A A < - 0 0 8 -3,-2.0 2,-0.4 -7,-0.2 -78,-0.2 -0.492 66.5-127.2 -78.4 147.3 -16.6 58.1 32.4 97 113 A T E -c 18 0A 18 -80,-2.9 -78,-2.3 -2,-0.1 2,-0.3 -0.815 29.4-143.0 -90.2 133.4 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.2 28,-2.4 -2,-0.4 29,-0.5 -0.675 20.6 179.8-101.5 154.4 -12.8 57.3 27.5 99 115 A I E -c 20 0A 0 -80,-1.9 -78,-2.3 -2,-0.3 2,-0.3 -0.961 9.6-168.7-144.1 153.8 -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 -0.934 10.3 171.7-143.8 166.9 -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 5.0-173.5-168.3 163.2 -3.9 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.973 14.8-141.2-164.1 152.2 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.8 3,-2.3 -2,-0.3 29,-0.2 -0.980 65.3 -43.0-122.6 129.4 2.8 57.8 19.3 104 120 A S T >> S+ 0 0 6 27,-2.7 4,-1.7 -2,-0.4 3,-1.1 -0.314 139.4 9.7 57.7-119.0 5.0 55.5 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.894 133.0 57.7 -57.4 -36.2 5.4 52.3 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.4 -82,-0.3 -1,-0.3 0.781 102.0 53.6 -62.9 -28.5 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.3 24,-0.2 -1,-0.2 0.877 109.4 47.1 -74.3 -37.5 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.5 -35,-0.2 -2,-0.2 0.911 113.8 50.0 -66.3 -40.5 1.0 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 -36,-0.2 5,-0.2 0.921 109.6 49.3 -62.5 -45.7 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.938 113.2 48.1 -61.1 -42.9 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 4 -4,-2.3 4,-1.7 1,-0.2 -2,-0.2 0.893 112.8 46.5 -65.1 -44.5 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.5 4,-1.8 2,-0.2 -1,-0.2 0.910 114.0 48.7 -65.1 -42.3 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.6 4,-1.6 1,-0.2 -2,-0.2 0.938 111.7 47.9 -62.3 -49.5 -4.8 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 0.859 109.9 54.1 -62.3 -35.4 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 70 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.903 114.9 39.5 -64.2 -41.8 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 76 -4,-1.8 -2,-0.2 -5,-0.1 -1,-0.2 0.645 93.3 112.1 -82.1 -18.0 -8.0 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.6 2,-0.1 -5,-0.1 -3,-0.0 -0.135 81.4 -94.2 -61.4 149.0 -10.2 44.8 24.7 118 134 A D >> - 0 0 98 1,-0.1 4,-2.8 4,-0.0 3,-1.4 -0.453 36.2-123.9 -61.5 134.9 -13.6 43.5 25.8 119 135 A S H 3> S+ 0 0 62 1,-0.3 4,-2.5 2,-0.2 -1,-0.1 0.840 108.1 59.6 -52.6 -38.0 -16.2 45.0 23.5 120 136 A A H 34 S+ 0 0 60 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.820 114.3 36.9 -63.3 -29.6 -18.2 46.6 26.3 121 137 A I H X4 S+ 0 0 10 -3,-1.4 3,-2.1 2,-0.2 4,-0.3 0.872 113.3 55.8 -88.1 -42.3 -15.1 48.6 27.3 122 138 A R H >< S+ 0 0 29 -4,-2.8 3,-1.8 1,-0.3 -2,-0.2 0.887 101.0 60.7 -56.7 -37.0 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 98 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.597 94.7 63.0 -69.5 -9.4 -17.2 50.8 23.0 124 140 A K T < S+ 0 0 64 -3,-2.1 -26,-2.2 -5,-0.1 2,-1.1 0.480 76.1 99.0 -89.3 -9.9 -16.7 53.5 25.7 125 141 A I E < -d 98 0A 0 -3,-1.8 -26,-0.2 -4,-0.3 3,-0.1 -0.741 55.0-172.1 -82.4 100.3 -13.6 54.9 23.9 126 142 A A E - 0 0 3 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.700 65.0 -1.6 -66.9 -26.0 -15.2 57.8 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.957 56.8-160.5-165.5 148.4 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.3 24,-2.1 -2,-0.3 2,-0.4 -0.999 7.0-159.9-136.9 133.4 -8.5 57.5 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.7 -2,-0.4 2,-0.4 -0.939 6.3-169.0-114.3 134.9 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.4 24,-3.0 -2,-0.4 2,-0.4 -0.987 2.9-163.8-126.7 126.1 -2.5 57.8 16.6 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.7 -2,-0.4 -24,-0.2 -0.920 77.0 -2.7-109.2 135.9 0.7 59.7 15.6 132 148 A G S S- 0 0 0 22,-2.6 2,-0.7 -2,-0.4 -1,-0.2 0.938 85.1-154.8 50.4 52.6 3.3 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.442 10.8-160.1 -66.0 106.0 1.3 54.8 13.3 134 150 A T T 3 S+ 0 0 3 -2,-0.7 4,-0.2 -30,-0.6 3,-0.2 0.655 91.3 46.4 -63.4 -19.2 3.8 52.0 12.7 135 151 A K T 3> S+ 0 0 43 1,-0.1 4,-2.8 2,-0.1 6,-0.3 0.083 78.0 116.0-109.5 21.6 1.0 49.6 11.6 136 152 A N T <4>S+ 0 0 37 -3,-2.0 5,-2.5 25,-0.4 6,-0.3 0.927 81.4 37.1 -56.2 -49.7 -0.7 52.1 9.3 137 153 A L T >45S+ 0 0 79 24,-0.4 3,-1.6 -4,-0.3 -1,-0.2 0.970 117.5 50.7 -69.5 -49.5 -0.0 50.2 6.1 138 154 A Q T 345S+ 0 0 87 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.852 119.4 36.1 -56.9 -40.4 -0.6 46.8 7.5 139 155 A N T ><5S- 0 0 52 -4,-2.8 3,-1.3 3,-0.1 -1,-0.3 0.228 109.5-119.3 -97.9 10.2 -3.9 47.7 9.1 140 156 A R T < 5S- 0 0 188 -3,-1.6 -3,-0.2 1,-0.3 -4,-0.1 0.851 71.5 -55.5 53.4 41.6 -5.0 50.0 6.2 141 157 A G T 3 -F 146 0B 1 3,-0.5 3,-2.0 -2,-0.3 -31,-0.1 -0.984 46.6-107.1-110.8 119.3 -7.6 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 -0.250 100.3 7.6 -50.1 135.5 -9.0 46.3 14.2 145 161 A N T 3 S+ 0 0 107 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.536 109.4 106.1 68.6 12.0 -12.6 46.0 15.6 146 162 A Y B < S-F 143 0B 2 -3,-2.0 -3,-0.5 -23,-0.0 -1,-0.2 -0.975 76.0-103.9-127.0 132.6 -12.8 49.8 16.1 147 163 A P > - 0 0 42 0, 0.0 3,-1.0 0, 0.0 4,-0.1 -0.207 15.4-136.8 -56.9 140.6 -14.9 52.3 14.0 148 164 A A G > S+ 0 0 51 1,-0.3 3,-1.5 2,-0.2 -2,-0.0 0.829 102.4 61.7 -64.3 -35.0 -13.2 54.5 11.5 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.721 104.9 48.0 -67.7 -20.0 -15.3 57.5 12.5 150 166 A R G < S+ 0 0 66 -3,-1.0 -22,-2.3 -23,-0.1 2,-0.4 0.328 101.4 83.8 -99.3 6.6 -13.8 57.3 16.0 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.900 50.4-177.9-115.6 138.1 -10.2 57.0 14.7 152 168 A K E -e 129 0A 79 -24,-2.1 -22,-2.4 -2,-0.4 2,-0.4 -0.962 8.4-165.9-134.9 118.2 -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 -0.879 7.2-160.5-106.3 133.3 -4.4 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.6 -2,-0.4 2,-0.5 -0.952 22.9 163.2-112.5 104.2 -1.6 61.5 11.8 155 171 A b - 0 0 44 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.969 26.6-143.9-128.1 111.5 0.9 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.5 3,-2.0 15,-0.2 6,-0.2 -0.451 27.1-101.5 -74.0 149.5 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 147 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.482 113.7 25.6 -67.8 131.4 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.2 -2,-0.2 -1,-0.3 0.455 83.4 129.3 92.3 -3.8 8.0 60.9 4.4 159 175 A D X - 0 0 2 -3,-2.0 3,-2.0 12,-0.2 4,-0.3 -0.772 45.1-162.0 -87.2 98.4 7.4 59.2 7.7 160 176 A L G > >S+ 0 0 65 -2,-1.2 5,-2.0 1,-0.3 3,-1.2 0.732 81.2 67.6 -55.5 -26.2 8.6 55.7 6.7 161 177 A V G > 5S+ 0 0 1 6,-0.3 3,-0.8 1,-0.3 -25,-0.4 0.767 95.2 58.7 -69.9 -18.1 6.9 53.9 9.5 162 178 A b G < 5S+ 0 0 6 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.633 104.4 51.6 -83.0 -12.8 3.5 54.8 8.0 163 179 A T G < 5S- 0 0 97 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.010 130.0 -82.4-114.1 27.9 4.5 53.0 4.8 164 180 A G T < 5S+ 0 0 36 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.497 94.0 110.1 91.4 6.1 5.5 49.7 6.2 165 181 A S < - 0 0 38 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.585 58.9-145.5-109.0 168.3 9.1 50.4 7.2 166 182 A L + 0 0 82 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.138 59.4 122.6-116.6 16.2 10.8 50.6 10.6 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.634 57.9-137.8 -80.0 137.6 13.3 53.3 9.6 168 184 A V + 0 0 76 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.858 31.0 171.5-101.3 108.5 13.1 56.5 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.669 48.5 -90.0-110.2 170.7 13.4 59.6 9.5 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.8 -2,-0.2 -11,-0.1 0.791 119.9 61.0 -50.2 -41.8 12.9 63.3 10.4 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.740 93.3 66.9 -61.7 -20.5 9.1 63.5 9.6 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.2 1,-0.3 -2,-0.2 0.700 101.9 49.1 -70.6 -17.9 8.6 60.9 12.3 173 189 A L G < S+ 0 0 121 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.141 92.1 83.5-105.9 18.3 9.7 63.6 14.8 174 190 A A < + 0 0 50 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.107 50.2 104.8-116.2 37.1 7.5 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.1 1,-0.2 3,-0.3 0.439 45.7 104.9 -96.9 2.6 4.1 65.7 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.4 1,-0.2 3,-0.2 0.897 80.2 47.8 -46.1 -56.4 4.4 68.6 17.6 177 193 A P H > S+ 0 0 80 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.857 110.8 52.8 -57.7 -36.6 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 36 -3,-0.3 5,-2.6 -4,-0.2 -2,-0.2 0.894 107.6 50.3 -65.7 -41.2 -0.6 68.0 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.1 -1,-0.2 -3,-0.2 -3,-0.1 0.776 112.1 50.2 -67.5 -26.7 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 146 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.739 130.0 1.2 -83.6 -25.5 -1.1 71.0 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.4 4,-2.2 -3,-0.2 5,-0.2 0.600 125.4 34.0-127.1 -78.5 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.809 113.6 55.7 -57.8 -35.5 -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 0.896 115.1 58.5 -64.4 -31.8 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 124 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.930 108.8 44.8 -58.4 -46.1 -9.5 69.2 18.8 186 202 A F H X S+ 0 0 24 -4,-2.3 4,-2.7 2,-0.2 5,-0.2 0.944 113.5 49.3 -61.7 -49.8 -10.6 65.8 17.5 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.914 112.4 48.2 -58.5 -42.8 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 24 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.916 111.8 49.7 -64.8 -42.9 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 110 -4,-2.2 4,-1.8 -5,-0.3 -1,-0.2 0.911 111.0 49.2 -62.9 -44.2 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 45 -4,-2.7 4,-0.9 2,-0.2 -1,-0.2 0.839 112.2 48.0 -66.6 -34.2 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.7 -5,-0.2 3,-0.7 0.940 112.7 47.9 -70.5 -46.2 -16.3 63.4 23.6 192 208 A R H 3X S+ 0 0 128 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.812 102.4 64.6 -64.5 -27.9 -18.8 66.3 23.1 193 209 A A H 3< S+ 0 0 79 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.867 116.6 27.3 -63.0 -35.4 -20.6 64.3 20.4 194 210 A V H << S+ 0 0 83 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.766 129.2 39.4 -97.5 -29.7 -21.6 61.7 23.0 195 211 A R H < S- 0 0 102 -4,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.719 87.9-156.4 -93.1 -20.9 -21.7 63.7 26.2 196 212 A G < 0 0 37 -4,-2.1 -1,-0.3 -5,-0.3 -2,-0.1 -0.640 360.0 360.0 80.8-136.7 -23.3 66.8 24.9 197 213 A S 0 0 173 -2,-0.3 -1,-0.0 -4,-0.1 -5,-0.0 -0.982 360.0 360.0-127.5 360.0 -22.5 69.9 27.0