==== 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 1FFA . 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) . 8508.0 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 . 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 . 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 . 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 0 212 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -24.8 5.2 67.3 33.0 2 18 A T + 0 0 48 1,-0.1 29,-2.3 30,-0.1 30,-2.2 0.430 360.0 65.9 -80.9 -0.4 6.0 63.9 31.4 3 19 A T + 0 0 80 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.986 54.4 163.2-125.9 120.3 4.5 61.7 34.1 4 20 A R + 0 0 55 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.990 11.1 166.6-136.4 125.4 0.7 61.6 34.8 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.244 23.4 143.7-129.1 47.3 -1.0 58.9 36.8 6 22 A D H > S+ 0 0 30 48,-2.1 4,-1.7 1,-0.2 49,-0.2 0.824 73.4 48.1 -58.7 -36.8 -4.4 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 0.935 114.4 44.5 -70.3 -47.5 -6.4 57.4 37.0 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.900 122.4 37.9 -64.0 -39.9 -4.1 55.4 39.3 9 25 A N H < S+ 0 0 127 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.712 95.9 110.0 -83.5 -24.1 -4.0 58.2 41.9 10 26 A G S < S- 0 0 12 -4,-1.7 2,-0.4 -5,-0.3 5,-0.1 -0.203 70.6-117.8 -61.8 144.2 -7.6 59.3 41.5 11 27 A N > - 0 0 114 3,-0.2 3,-1.6 1,-0.1 -1,-0.1 -0.671 11.9-146.7 -80.6 127.0 -10.4 58.9 44.0 12 28 A S G > S+ 0 0 79 -2,-0.4 3,-0.7 1,-0.3 -1,-0.1 0.720 98.3 64.5 -66.7 -20.4 -13.2 56.7 42.8 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.723 111.3 36.4 -74.0 -20.4 -15.7 58.8 44.8 14 30 A S G < S+ 0 0 80 -3,-1.6 -1,-0.3 2,-0.0 -3,-0.2 -0.427 84.5 177.6-130.5 60.2 -14.8 61.8 42.6 15 31 A a < - 0 0 44 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.272 29.3-119.4 -62.2 144.3 -14.3 60.3 39.1 16 32 A R - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.443 16.7-127.2 -78.1 159.6 -13.5 62.6 36.2 17 33 A D S S+ 0 0 91 34,-0.8 80,-2.8 33,-0.2 2,-0.4 0.744 95.5 39.6 -77.8 -27.2 -16.1 62.6 33.3 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.6 78,-0.2 2,-0.5 -0.989 65.8-167.4-128.4 134.2 -13.3 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-1.9 -2,-0.4 2,-0.5 -0.987 6.4-162.5-124.2 123.2 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.9 -2,-0.5 2,-0.5 -0.923 2.7-168.3-108.4 123.2 -7.4 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.5 -2,-0.5 2,-0.4 -0.959 12.9-177.1-115.0 122.0 -5.0 56.9 28.4 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.0 -2,-0.5 2,-0.5 -0.961 18.9-154.0-128.7 138.5 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.0 80,-1.8 -2,-0.4 9,-0.1 -0.925 21.1-138.9-111.8 125.9 1.1 55.5 25.2 24 40 A R - 0 0 3 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.150 22.9 -97.6 -76.4 171.5 4.5 57.2 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.7 80,-0.2 79,-0.2 -0.257 56.5 -61.2 -83.5 175.3 6.9 56.6 21.7 26 42 A S T 3 S+ 0 0 21 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.271 119.4 2.0 -59.4 135.5 10.1 54.5 21.7 27 43 A T T 3 S+ 0 0 110 36,-3.1 -1,-0.3 35,-0.2 37,-0.1 0.477 95.3 142.2 67.2 6.4 12.8 55.7 24.1 28 44 A E < - 0 0 29 -3,-1.7 -1,-0.2 35,-0.1 2,-0.1 -0.386 47.4-112.3 -78.4 158.0 10.6 58.6 25.4 29 45 A T S > S- 0 0 91 -3,-0.1 4,-1.9 -2,-0.1 3,-0.5 -0.404 70.0 -1.2 -91.1 166.7 10.6 59.6 29.1 30 46 A G T 4 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.300 105.6 -67.0 56.0-144.5 8.1 59.4 31.9 31 47 A N T 4 S+ 0 0 7 -29,-2.3 26,-0.8 2,-0.1 -7,-0.4 0.343 132.5 46.0-120.3 5.1 4.8 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.2 4,-1.6 -3,-0.5 3,-0.4 0.566 81.9-171.1-117.5 -20.1 3.7 60.7 28.3 33 49 A G T < - 0 0 1 -4,-1.9 -2,-0.1 -31,-0.6 -1,-0.1 -0.159 54.6 -34.1 61.9-148.2 6.9 61.4 26.4 34 50 A T T 4 S+ 0 0 97 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.791 137.4 34.8 -82.5 -31.7 7.1 64.4 24.1 35 51 A L T >> S+ 0 0 9 -3,-0.4 4,-1.6 2,-0.1 3,-0.6 0.791 100.5 74.2 -93.3 -33.6 3.6 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 3,-0.2 0.870 91.7 53.6 -48.2 -51.7 1.4 63.6 25.6 37 53 A P H 3> S+ 0 0 10 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.845 107.0 53.1 -56.8 -36.2 1.8 66.8 27.8 38 54 A S H <> S+ 0 0 27 -3,-0.6 4,-1.4 -4,-0.3 -2,-0.2 0.909 111.7 44.5 -65.5 -43.7 0.7 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-1.9 2,-0.2 3,-0.2 0.952 112.6 54.2 -65.8 -44.9 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.908 104.9 51.0 -56.4 -49.2 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 49 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.886 111.5 48.8 -59.7 -36.6 -2.9 70.7 28.7 42 58 A N H X S+ 0 0 56 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.834 110.3 50.4 -72.4 -31.6 -5.5 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-1.9 4,-2.7 2,-0.2 5,-0.4 0.901 109.4 52.0 -70.7 -39.3 -7.8 68.6 27.3 44 60 A E H X S+ 0 0 50 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.878 107.2 53.3 -63.2 -38.1 -7.6 70.3 30.7 45 61 A S H < S+ 0 0 104 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.901 114.0 42.0 -63.4 -40.6 -8.5 73.6 29.1 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.884 131.1 20.8 -75.0 -43.1 -11.6 72.1 27.6 47 63 A F H < S- 0 0 48 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.505 108.9-113.9-106.3 -7.3 -12.9 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.2 3,-1.2 -5,-0.4 4,-1.0 0.156 35.5 -77.1 87.3 153.9 -11.2 71.6 33.4 49 65 A K T 34 S+ 0 0 136 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.851 134.0 38.9 -55.2 -39.6 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 128 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.511 106.8 67.8 -91.7 -2.5 -11.1 68.0 37.6 51 67 A G T <4 S+ 0 0 12 -3,-1.2 -33,-1.6 -35,-0.2 -34,-0.8 0.679 103.5 39.9 -89.0 -17.3 -13.1 67.2 34.5 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.3 -33,-0.2 -0.992 63.5-151.8-139.3 137.0 -10.4 65.0 32.9 53 69 A W E - b 0 19A 24 -35,-2.6 -33,-3.1 -2,-0.4 2,-0.5 -0.933 12.4-154.3-106.9 128.1 -7.9 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 -0.897 16.7 178.8-101.9 124.0 -4.6 62.1 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.2 -2,-0.5 -50,-0.2 -0.953 12.0-158.6-133.0 116.1 -3.0 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 -0.490 29.7-110.0 -86.5 157.6 0.2 57.5 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.805 60.0 141.7 -90.3 105.3 1.0 53.9 30.1 58 74 A G > + 0 0 12 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.179 29.7 72.6-110.9-127.3 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 57 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.260 117.0 4.5 53.5-121.6 4.7 50.1 34.5 60 76 A A T 3 S+ 0 0 48 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.549 108.0 98.5 -71.6 -11.5 5.8 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 17,-0.0 -0.707 42.1 165.9 -83.3 99.8 5.7 49.5 29.1 62 78 A R - 0 0 147 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.426 43.0-130.9 -92.3 -3.7 9.4 50.4 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-3.1 -37,-0.1 2,-0.5 0.893 35.7-175.5 51.7 47.3 9.1 51.8 25.3 64 80 A T > - 0 0 70 -38,-0.2 3,-1.6 1,-0.1 4,-0.5 -0.628 25.7-138.8 -77.5 121.4 12.1 49.7 24.1 65 81 A L G > S+ 0 0 107 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.884 99.9 57.9 -46.2 -47.7 13.0 50.5 20.5 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.756 92.6 68.0 -57.8 -29.9 13.6 46.9 19.6 67 83 A D G X S+ 0 0 44 -3,-1.6 3,-1.6 1,-0.3 -1,-0.3 0.675 80.9 76.6 -66.7 -15.6 10.1 45.8 20.7 68 84 A A G < S+ 0 0 15 -3,-2.0 -1,-0.3 -4,-0.5 -2,-0.2 0.727 89.7 59.3 -67.3 -17.6 8.7 47.7 17.7 69 85 A A G < S+ 0 0 75 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.490 82.3 106.3 -86.7 -8.6 9.9 44.8 15.6 70 86 A L S X S- 0 0 70 -3,-1.6 3,-2.4 -4,-0.1 5,-0.1 -0.341 91.7 -92.6 -69.0 157.0 7.8 42.2 17.5 71 87 A P T 3 S+ 0 0 115 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.813 125.4 36.1 -37.1 -51.4 4.7 40.8 15.7 72 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 1,-0.0 3,-0.1 0.416 118.9-103.8 -91.0 5.5 2.2 43.3 17.1 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.567 98.6 39.3 86.1 7.0 4.6 46.2 17.1 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 35,-0.1 -1,-0.2 -0.934 96.7 -72.1-167.8 177.5 5.2 46.1 20.8 75 91 A S > - 0 0 21 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.465 31.4-122.9 -85.4 160.5 5.7 43.5 23.6 76 92 A S H > S+ 0 0 104 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.868 114.1 56.5 -65.4 -36.7 3.0 41.2 25.1 77 93 A A H > S+ 0 0 52 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.884 105.3 50.6 -63.2 -38.6 3.9 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.918 109.2 50.6 -67.1 -40.7 3.2 46.2 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 52.2 -62.7 -42.5 -0.2 45.2 25.9 80 96 A R H X S+ 0 0 203 -4,-2.2 4,-2.2 1,-0.2 -1,-0.2 0.899 108.4 52.8 -61.1 -39.6 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 52 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.943 112.2 42.5 -62.0 -48.7 -0.2 46.9 31.0 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.886 112.6 53.3 -68.1 -37.4 -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 0.918 106.9 54.3 -60.8 -42.3 -5.3 46.5 28.9 84 100 A G H X S+ 0 0 21 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.845 106.4 51.0 -60.8 -35.3 -5.0 46.7 32.7 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.897 109.5 48.9 -70.7 -39.6 -5.4 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.900 113.2 48.8 -64.4 -40.7 -8.6 50.3 30.4 87 103 A Q H X S+ 0 0 93 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.900 109.8 51.3 -66.7 -38.2 -9.9 47.7 32.8 88 104 A Q H X S+ 0 0 84 -4,-2.2 4,-3.0 2,-0.2 5,-0.3 0.895 110.3 49.5 -64.9 -39.5 -9.0 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 7,-0.2 0.931 110.4 50.3 -64.4 -43.9 -10.8 52.9 34.3 90 106 A N H < S+ 0 0 48 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.860 117.9 39.4 -61.6 -39.1 -13.9 50.8 33.6 91 107 A T H < S+ 0 0 111 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.2 0.924 119.7 42.7 -77.8 -48.9 -14.0 49.5 37.2 92 108 A K H < S+ 0 0 58 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.890 131.9 19.8 -67.3 -40.7 -13.1 52.7 39.0 93 109 A a >< + 0 0 4 -4,-2.6 3,-1.7 -5,-0.3 -1,-0.2 -0.614 64.5 174.6-136.1 79.4 -15.2 55.0 36.9 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.736 81.7 47.7 -53.9 -30.8 -18.1 53.2 35.0 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.429 84.7 110.7 -96.5 0.8 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.7 2,-0.4 -7,-0.2 -78,-0.2 -0.466 67.2-127.3 -76.6 146.2 -16.6 58.1 32.4 97 113 A T E -c 18 0A 18 -80,-2.8 -78,-2.2 -2,-0.1 2,-0.3 -0.797 28.8-142.6 -89.6 134.7 -16.1 58.5 28.6 98 114 A L E +cd 19 125A 2 26,-2.0 28,-2.4 -2,-0.4 29,-0.5 -0.691 21.0 179.0-101.4 154.1 -12.7 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-1.9 -78,-2.1 -2,-0.3 2,-0.3 -0.964 9.8-171.0-144.8 152.0 -10.3 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-1.9 -2,-0.3 2,-0.3 -0.910 9.6 172.2-143.7 169.7 -6.9 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.0 -2,-0.3 2,-0.3 -0.982 5.0-173.1-169.6 165.7 -3.8 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.4 -2,-0.3 2,-0.4 -0.974 13.9-142.3-166.1 154.7 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.8 3,-2.2 -2,-0.3 29,-0.2 -0.982 65.5 -37.5-126.3 133.6 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 12 27,-2.4 4,-1.6 -2,-0.4 3,-1.4 -0.279 138.8 5.7 58.6-125.6 5.1 55.5 17.3 105 121 A Q H 3> S+ 0 0 1 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.869 133.8 59.5 -56.4 -33.9 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.4 -82,-0.3 -1,-0.3 0.780 100.4 54.5 -64.0 -28.8 2.8 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.4 4,-2.3 24,-0.2 -1,-0.2 0.891 109.5 46.4 -71.8 -40.4 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.7 -35,-0.2 -2,-0.2 0.894 112.9 51.3 -65.7 -40.1 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.5 4,-2.8 -36,-0.2 5,-0.2 0.931 109.6 48.9 -62.2 -45.4 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.940 113.8 46.8 -61.2 -43.8 -2.9 51.5 21.6 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.904 114.0 46.7 -64.7 -44.4 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.916 114.3 47.8 -64.4 -44.1 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 -2,-0.2 0.941 112.6 47.7 -62.6 -48.1 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.895 109.6 54.6 -62.5 -38.6 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 70 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.898 114.5 39.6 -61.9 -40.3 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 74 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.654 92.6 112.4 -83.2 -18.4 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.6 2,-0.1 -5,-0.2 -3,-0.0 -0.142 81.8 -96.1 -58.5 146.3 -10.1 44.7 24.7 118 134 A D >> - 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0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.431 10.3-159.7 -62.8 105.5 1.3 54.8 13.4 134 150 A T T 3 S+ 0 0 6 -2,-0.7 4,-0.2 -30,-0.6 -1,-0.2 0.639 91.4 45.5 -64.8 -18.4 3.8 52.0 12.9 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.7 2,-0.1 -1,-0.3 0.069 78.2 117.6-110.9 23.1 1.1 49.6 11.7 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-2.7 25,-0.4 6,-0.3 0.928 81.0 36.6 -56.4 -49.4 -0.5 52.2 9.3 137 153 A L T >45S+ 0 0 79 24,-0.3 3,-1.2 -4,-0.3 -1,-0.2 0.952 117.7 51.3 -70.5 -46.0 0.1 50.3 6.1 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.863 118.6 36.6 -59.3 -40.3 -0.5 46.8 7.6 139 155 A N T ><5S- 0 0 54 -4,-2.7 3,-1.4 3,-0.1 -1,-0.3 0.303 109.2-120.8 -96.4 8.2 -3.8 47.8 9.2 140 156 A R T < 5S- 0 0 181 -3,-1.2 -3,-0.2 1,-0.3 -4,-0.1 0.897 71.9 -54.7 53.4 42.5 -4.8 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.7 -2,-0.2 -31,-0.1 -0.975 47.4-106.1-109.4 124.1 -7.5 49.9 14.5 144 160 A P T 3 S+ 0 0 31 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.287 99.9 7.5 -54.2 137.5 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 105 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.612 109.5 106.2 66.8 15.9 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-1.7 -3,-0.5 -23,-0.0 -1,-0.2 -0.983 75.9-104.1-129.6 135.2 -12.8 49.8 16.1 147 163 A P > - 0 0 42 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.248 15.6-135.7 -61.7 142.4 -14.8 52.3 14.0 148 164 A A G > S+ 0 0 50 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.844 102.5 61.6 -62.4 -36.2 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.715 104.8 48.5 -67.4 -18.1 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 63 -3,-1.1 -22,-2.3 -23,-0.1 2,-0.4 0.344 101.2 83.4-100.0 5.1 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 17 -3,-1.6 2,-0.4 -24,-0.2 -22,-0.2 -0.891 50.9-177.9-113.9 136.2 -10.1 57.0 14.6 152 168 A K E -e 129 0A 81 -24,-2.1 -22,-2.4 -2,-0.4 2,-0.4 -0.967 9.0-164.8-133.0 119.3 -7.8 59.8 13.5 153 169 A V E -e 130 0A 42 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.881 6.8-162.2-106.0 133.3 -4.3 59.0 12.2 154 170 A F E +e 131 0A 17 -24,-3.1 -22,-2.5 -2,-0.4 2,-0.5 -0.957 22.9 160.9-113.8 105.3 -1.6 61.5 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.963 28.3-143.4-130.7 108.4 1.0 60.2 9.4 156 172 A N > - 0 0 49 -2,-0.5 3,-2.1 15,-0.2 6,-0.2 -0.438 27.5-100.2 -71.7 150.8 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 -0.476 114.3 25.9 -67.5 131.1 4.6 62.4 4.3 158 174 A G T 3 S+ 0 0 42 1,-0.3 2,-1.2 -2,-0.2 -1,-0.3 0.456 83.5 128.4 93.7 -6.9 8.1 61.0 4.5 159 175 A D X - 0 0 2 -3,-2.1 3,-1.8 12,-0.2 4,-0.3 -0.789 45.2-162.5 -85.4 100.3 7.5 59.2 7.8 160 176 A L G > >S+ 0 0 65 -2,-1.2 5,-2.0 1,-0.3 3,-1.3 0.718 80.7 68.7 -57.7 -26.1 8.7 55.8 6.8 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.8 1,-0.3 -25,-0.4 0.781 95.2 58.7 -68.0 -20.1 7.0 54.0 9.7 162 178 A b G < 5S+ 0 0 6 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.602 104.0 51.3 -81.8 -11.9 3.6 54.9 8.1 163 179 A T G < 5S- 0 0 96 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 -0.013 131.2 -80.9-115.3 27.6 4.6 53.0 4.9 164 180 A G T < 5S+ 0 0 37 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.508 94.5 109.0 93.2 6.7 5.6 49.7 6.4 165 181 A S < - 0 0 38 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.587 58.6-145.9-110.3 169.2 9.2 50.4 7.6 166 182 A L + 0 0 90 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.243 60.0 122.7-115.7 9.1 10.8 50.8 11.0 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.534 58.6-136.5 -74.6 135.1 13.3 53.4 9.9 168 184 A V + 0 0 81 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.842 30.6 172.1 -98.2 112.6 13.1 56.7 11.8 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.731 48.5 -90.6-114.2 167.3 13.4 59.7 9.5 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.8 -2,-0.2 -11,-0.1 0.790 120.1 60.9 -47.7 -42.4 12.9 63.5 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.771 93.4 67.2 -61.3 -21.7 9.1 63.6 9.6 172 188 A H G < S+ 0 0 7 -3,-2.0 3,-0.2 1,-0.3 -2,-0.2 0.718 101.5 48.5 -68.1 -19.8 8.6 61.0 12.4 173 189 A L G < S+ 0 0 119 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.199 92.0 83.1-104.7 15.6 9.7 63.7 14.8 174 190 A A < + 0 0 51 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.141 51.1 105.2-114.7 39.8 7.5 66.5 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 3,-0.3 0.450 46.1 103.7 -96.9 0.6 4.1 65.8 15.2 176 192 A G H > S+ 0 0 18 -3,-0.3 4,-1.4 1,-0.2 5,-0.2 0.892 80.5 48.0 -46.7 -54.9 4.4 68.6 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.881 111.1 51.9 -57.6 -38.6 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 34 -3,-0.3 5,-2.6 1,-0.2 -2,-0.2 0.890 108.2 50.9 -65.0 -40.3 -0.6 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -3,-0.1 0.759 111.7 49.1 -68.3 -26.1 -0.4 67.3 19.2 180 196 A R H <5S+ 0 0 143 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.708 130.4 2.3 -85.7 -23.5 -1.1 71.0 20.0 181 197 A G T X5S+ 0 0 27 -4,-1.4 4,-2.5 -3,-0.2 5,-0.2 0.589 124.8 33.7-127.6 -81.3 -4.1 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 0.809 114.0 56.0 -56.2 -35.8 -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 0.896 114.8 58.6 -64.6 -31.7 -6.9 67.5 21.0 185 201 A E H X S+ 0 0 128 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.940 109.0 44.9 -58.1 -45.4 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 24 -4,-2.5 4,-2.5 2,-0.2 -1,-0.2 0.933 113.5 48.9 -63.1 -49.0 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.916 112.4 48.6 -59.3 -43.6 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.9 4,-2.5 1,-0.2 -1,-0.2 0.920 111.4 49.8 -63.4 -43.2 -12.7 67.1 22.3 189 205 A E H X S+ 0 0 109 -4,-2.3 4,-2.0 -5,-0.3 -1,-0.2 0.911 110.8 49.4 -62.7 -43.1 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 42 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.839 111.8 48.1 -67.2 -34.4 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.7 -5,-0.2 3,-0.6 0.942 113.3 47.1 -70.0 -47.1 -16.3 63.4 23.6 192 208 A R H 3X S+ 0 0 119 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.822 102.9 64.5 -65.0 -28.6 -18.8 66.3 23.1 193 209 A A H 3< S+ 0 0 79 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.874 117.2 26.8 -62.1 -36.6 -20.6 64.3 20.3 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.759 128.7 40.9 -98.1 -27.8 -21.5 61.7 22.9 195 211 A R H < S- 0 0 95 -4,-2.7 -3,-0.2 1,-0.2 -2,-0.2 0.658 91.4-149.5 -94.9 -17.8 -21.6 63.6 26.1 196 212 A G < 0 0 37 -4,-2.2 -1,-0.2 -5,-0.3 -2,-0.1 -0.430 360.0 360.0 79.6-159.1 -23.3 66.8 24.9 197 213 A S 0 0 160 -2,-0.1 -1,-0.1 -4,-0.1 -2,-0.0 -0.370 360.0 360.0 63.1 360.0 -22.4 70.2 26.6