==== 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 1CUY . 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) . 8538.0 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 . 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 . 13 6.6 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 0 246 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-118.5 4.9 67.2 33.1 2 18 A T + 0 0 41 1,-0.1 30,-2.4 30,-0.1 29,-2.3 0.498 360.0 63.1 -81.6 -5.1 6.0 63.9 31.4 3 19 A T + 0 0 76 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.984 56.6 164.1-124.6 122.0 4.4 61.8 34.1 4 20 A R + 0 0 43 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.990 11.0 167.9-137.5 124.6 0.7 61.7 34.8 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.276 24.5 142.9-127.9 47.5 -1.0 59.0 36.8 6 22 A D H > S+ 0 0 33 48,-2.2 4,-1.8 1,-0.2 49,-0.2 0.840 73.1 47.6 -59.3 -38.4 -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 0.944 114.9 44.5 -70.0 -47.0 -6.4 57.4 36.9 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.911 122.3 38.1 -63.1 -42.8 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 125 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.721 96.2 111.6 -80.6 -24.5 -4.1 58.3 41.9 10 26 A G S < S- 0 0 13 -4,-1.8 2,-0.5 -5,-0.3 5,-0.1 -0.106 70.8-115.6 -58.6 146.9 -7.7 59.3 41.4 11 27 A N > - 0 0 109 3,-0.3 3,-2.0 1,-0.1 -1,-0.1 -0.725 11.5-148.2 -84.8 122.4 -10.5 59.0 43.9 12 28 A S G > S+ 0 0 78 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.793 99.3 62.1 -58.0 -29.0 -13.2 56.6 42.8 13 29 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.686 112.2 36.3 -72.1 -17.9 -15.6 58.8 44.8 14 30 A S G < S+ 0 0 79 -3,-2.0 -3,-0.3 2,-0.0 -1,-0.3 -0.408 82.7 177.3-134.3 61.7 -14.8 61.7 42.6 15 31 A a < - 0 0 44 -3,-0.8 2,-0.1 77,-0.1 -3,-0.1 -0.300 29.4-119.7 -64.8 145.0 -14.3 60.3 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.377 17.6-126.5 -77.0 161.7 -13.6 62.7 36.2 17 33 A D S S+ 0 0 88 34,-0.9 80,-2.9 1,-0.2 2,-0.4 0.733 95.6 40.9 -80.3 -26.2 -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 -0.988 65.9-167.3-128.2 132.8 -13.3 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 -0.981 6.0-162.7-123.9 120.8 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.7 -2,-0.5 2,-0.5 -0.903 2.4-168.3-106.4 123.0 -7.4 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.0 80,-1.7 -2,-0.5 2,-0.4 -0.963 13.3-176.9-114.0 121.2 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.0 -2,-0.5 2,-0.5 -0.961 18.6-154.5-128.6 137.7 -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 -0.926 20.1-140.2-112.7 124.6 1.2 55.6 25.2 24 40 A R - 0 0 17 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.108 21.9-100.5 -74.9 172.5 4.5 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.223 56.6 -55.8 -86.8-178.7 6.9 56.6 21.7 26 42 A S T 3 S- 0 0 23 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.279 119.2 -0.3 -63.0 136.0 10.2 54.7 21.8 27 43 A T T 3 S+ 0 0 113 36,-2.9 -1,-0.3 35,-0.2 2,-0.1 0.547 95.2 145.1 64.7 9.8 12.9 55.8 24.3 28 44 A E < - 0 0 28 -3,-1.5 -1,-0.2 35,-0.2 2,-0.1 -0.415 45.3-113.9 -78.9 157.3 10.6 58.6 25.6 29 45 A T S > S- 0 0 93 -3,-0.1 4,-1.8 -2,-0.1 3,-0.5 -0.386 70.2 -0.0 -90.0 168.5 10.6 59.7 29.2 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.266 105.4 -68.8 53.1-146.0 8.0 59.6 32.0 31 47 A N T 4 S+ 0 0 7 -29,-2.3 26,-0.8 2,-0.1 -7,-0.4 0.347 132.4 46.9-119.8 5.3 4.8 58.0 30.8 32 48 A L T > S- 0 0 0 -30,-2.4 4,-1.7 -3,-0.5 3,-0.4 0.581 81.8-173.0-116.4 -21.9 3.7 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.8 -2,-0.1 -31,-0.6 -1,-0.1 -0.168 55.0 -31.6 62.8-147.7 6.9 61.5 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.799 137.8 33.2 -80.2 -34.1 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 12 -3,-0.4 4,-1.6 2,-0.1 3,-0.7 0.791 100.6 74.5 -93.2 -34.1 3.6 64.8 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 3,-0.2 0.870 91.3 54.2 -49.2 -50.0 1.4 63.7 25.6 37 53 A P H 3> S+ 0 0 33 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.847 107.1 52.2 -56.6 -37.6 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 37 -3,-0.7 4,-1.4 -4,-0.3 -2,-0.2 0.894 111.9 45.4 -65.6 -41.5 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 -3,-0.2 3,-0.3 0.963 112.4 53.1 -66.4 -46.1 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.906 104.9 52.5 -54.3 -51.1 -3.1 67.0 28.1 41 57 A S H X S+ 0 0 65 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.885 111.4 47.2 -55.8 -40.4 -3.0 70.8 28.6 42 58 A N H X S+ 0 0 62 -4,-1.4 4,-1.7 -3,-0.3 -1,-0.2 0.836 110.4 51.4 -72.4 -32.7 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.3 0.912 109.3 51.7 -68.7 -41.2 -7.9 68.6 27.2 44 60 A E H X S+ 0 0 22 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.864 107.6 52.6 -62.5 -37.8 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 102 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.894 114.3 42.3 -64.2 -40.1 -8.6 73.6 29.1 46 62 A A H < S+ 0 0 32 -4,-1.7 -2,-0.2 1,-0.1 -1,-0.2 0.893 131.1 21.6 -73.6 -43.0 -11.7 72.1 27.5 47 63 A F H < S- 0 0 46 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.483 107.9-114.0-106.2 -6.9 -12.9 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.2 4,-1.0 -5,-0.3 3,-0.9 0.185 34.8 -80.9 85.5 151.8 -11.3 71.6 33.4 49 65 A K T 34 S+ 0 0 131 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.851 134.1 42.0 -56.6 -39.3 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 149 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.607 107.4 66.2 -84.0 -9.7 -11.2 68.1 37.6 51 67 A G T <4 S+ 0 0 14 -3,-0.9 -33,-1.6 -35,-0.2 -34,-0.9 0.700 102.8 39.1 -85.4 -20.2 -13.0 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 -0.989 63.1-150.1-137.0 138.7 -10.4 65.0 32.8 53 69 A W E - b 0 19A 26 -35,-2.6 -33,-3.1 -2,-0.4 2,-0.5 -0.934 13.2-154.1-107.1 127.4 -7.9 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 -0.908 17.1 177.7-101.6 124.1 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 0 -35,-2.7 -33,-2.2 -2,-0.5 -50,-0.2 -0.951 12.3-159.5-134.7 115.2 -3.0 58.7 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.505 29.9-110.1 -87.4 157.8 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 -0.798 59.9 140.8 -90.5 105.5 1.0 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.167 30.6 73.3-111.9-125.3 4.0 53.2 32.4 59 75 A G T 3 S+ 0 0 45 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.270 116.8 5.2 52.6-119.6 4.7 50.1 34.5 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.1 18,-0.1 -1,-0.3 0.539 107.2 98.6 -73.2 -11.4 5.7 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 17,-0.0 -0.724 42.2 167.9 -83.4 101.8 5.8 49.5 29.1 62 78 A R - 0 0 159 -2,-1.1 -35,-0.2 2,-0.1 -1,-0.2 0.418 41.9-131.6 -89.6 -8.0 9.5 50.4 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.5 0.882 35.9-174.3 53.9 47.2 9.1 51.8 25.3 64 80 A T > - 0 0 65 -38,-0.2 3,-1.7 1,-0.1 4,-0.4 -0.591 25.2-139.2 -77.6 122.1 12.1 49.8 24.1 65 81 A L G > S+ 0 0 102 -2,-0.5 3,-1.7 1,-0.3 4,-0.2 0.843 99.1 58.8 -48.5 -43.4 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 0.780 89.1 72.5 -61.7 -27.1 13.7 47.0 19.6 67 83 A D G X S+ 0 0 41 -3,-1.7 3,-1.7 1,-0.3 -1,-0.3 0.661 75.8 80.5 -65.7 -12.5 10.1 45.9 20.4 68 84 A N G < S+ 0 0 15 -3,-1.7 -1,-0.3 -4,-0.4 -2,-0.2 0.773 89.1 57.8 -61.5 -24.8 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 0.510 82.0 105.5 -84.0 -10.6 10.0 44.6 15.5 70 86 A L S X S- 0 0 70 -3,-1.7 3,-2.4 -4,-0.1 5,-0.1 -0.357 91.5 -94.4 -68.6 156.9 7.8 42.2 17.5 71 87 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.832 124.8 34.7 -38.0 -51.7 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 0.422 118.3-103.8 -91.6 4.9 2.3 43.3 17.0 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.561 98.6 41.2 86.4 7.1 4.8 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 95.7 -73.1-166.7 176.9 5.3 46.1 20.8 75 91 A S > - 0 0 21 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.488 30.4-123.4 -85.9 159.9 5.7 43.5 23.6 76 92 A S H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.884 113.6 56.7 -64.7 -38.3 3.1 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.873 105.5 50.4 -61.9 -38.5 3.9 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 0.919 108.8 50.8 -67.1 -42.2 3.2 46.3 27.3 79 95 A I H X S+ 0 0 8 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.919 108.9 52.3 -61.7 -41.4 -0.2 45.2 25.8 80 96 A R H X S+ 0 0 208 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.905 108.6 52.1 -62.4 -37.6 -1.1 43.6 29.2 81 97 A E H X S+ 0 0 52 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.944 112.2 42.9 -65.2 -49.3 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.1 2,-0.2 5,-0.2 0.896 112.6 53.1 -66.3 -38.4 -2.4 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.915 107.0 54.4 -60.5 -41.1 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 21 -4,-2.2 4,-2.2 -5,-0.2 -1,-0.2 0.832 106.4 51.0 -61.8 -33.9 -5.0 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.908 109.6 48.5 -71.7 -41.5 -5.4 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.900 113.2 49.7 -62.8 -40.4 -8.5 50.4 30.4 87 103 A Q H X S+ 0 0 98 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.913 109.7 50.3 -65.8 -38.6 -9.9 47.8 32.8 88 104 A Q H X S+ 0 0 82 -4,-2.2 4,-2.9 2,-0.2 5,-0.3 0.882 110.4 50.4 -64.8 -39.2 -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 0.937 110.0 49.7 -64.5 -45.0 -10.8 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.839 117.8 40.1 -61.6 -37.2 -13.9 50.8 33.5 91 107 A T H < S+ 0 0 115 -4,-1.9 -2,-0.2 -5,-0.1 -1,-0.2 0.913 119.6 42.3 -78.9 -48.4 -14.0 49.5 37.1 92 108 A K H < S+ 0 0 53 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.880 133.2 17.7 -68.6 -39.8 -13.0 52.7 38.9 93 109 A a >< + 0 0 4 -4,-2.6 3,-1.8 -5,-0.3 -1,-0.2 -0.615 65.0 173.0-136.9 77.1 -15.2 55.1 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.713 80.4 50.4 -59.1 -20.4 -17.9 53.2 34.9 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.2 -77,-0.0 -5,-0.1 0.409 84.6 109.8 -99.7 2.1 -19.6 56.3 33.7 96 112 A A < - 0 0 7 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.500 68.3-127.0 -79.0 146.6 -16.6 58.1 32.3 97 113 A T E -c 18 0A 18 -80,-2.9 -78,-2.2 -2,-0.2 2,-0.3 -0.787 29.2-143.1 -89.4 135.4 -16.1 58.5 28.6 98 114 A L E +cd 19 125A 1 26,-2.2 28,-2.5 -2,-0.4 29,-0.5 -0.721 20.6 179.5-103.0 152.9 -12.7 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.0 -2,-0.3 2,-0.3 -0.958 10.3-168.3-143.4 152.9 -10.3 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 -0.935 10.4 172.5-143.8 166.8 -6.9 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.7 -78,-2.1 -2,-0.3 2,-0.3 -0.988 4.6-175.2-166.6 164.8 -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 -0.974 15.2-141.2-165.6 154.2 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 8 -80,-1.9 3,-2.4 -2,-0.3 29,-0.2 -0.981 65.5 -40.3-125.2 130.7 2.8 57.9 19.2 104 120 A S T >> S+ 0 0 8 27,-2.6 4,-1.6 -2,-0.4 3,-1.1 -0.288 139.6 7.7 58.9-121.0 5.0 55.6 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.882 133.0 59.4 -57.6 -34.8 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 0.774 101.1 53.4 -62.8 -29.9 2.8 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.5 24,-0.2 -1,-0.2 0.870 110.1 46.5 -72.0 -39.7 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.897 113.3 50.3 -66.1 -41.3 1.0 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.2 0.939 110.5 48.9 -61.2 -46.7 0.5 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 0.942 113.5 47.1 -59.6 -44.9 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.5 4,-2.1 1,-0.2 -1,-0.2 0.900 113.9 46.6 -63.7 -44.3 -4.0 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.7 4,-1.8 2,-0.2 -1,-0.2 0.903 114.0 47.9 -65.6 -43.2 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.3 2,-0.2 -2,-0.2 0.934 112.4 48.1 -61.9 -49.5 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 3,-0.3 -5,-0.2 -2,-0.2 0.895 109.3 54.1 -61.4 -38.7 -7.9 48.2 21.7 115 131 A E H < S+ 0 0 69 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.894 114.0 41.2 -62.6 -39.5 -8.1 45.2 19.4 116 132 A D H < S+ 0 0 74 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.598 92.1 113.6 -83.6 -15.8 -7.8 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.3 2,-0.1 -3,-0.3 -3,-0.0 -0.210 81.7 -97.1 -59.1 147.2 -10.1 44.8 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 -0.420 10.5-158.9 -63.2 106.9 1.4 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 0.628 91.5 44.5 -64.7 -19.2 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.072 78.5 118.1-111.3 23.5 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-2.8 25,-0.4 6,-0.3 0.932 80.9 36.2 -56.5 -49.7 -0.6 52.2 9.4 137 153 A L T >45S+ 0 0 77 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.952 117.5 51.4 -70.5 -45.8 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 86 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.833 118.5 37.4 -59.5 -36.8 -0.4 46.9 7.5 139 155 A N T ><5S- 0 0 54 -4,-2.6 3,-1.4 3,-0.1 -1,-0.3 0.249 110.1-119.9 -99.8 10.6 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 180 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.854 71.8 -55.5 52.6 39.6 -4.9 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.9 -2,-0.2 -31,-0.1 -0.975 47.1-106.6-109.9 122.4 -7.4 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 -0.263 100.0 7.1 -52.9 136.5 -8.9 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 0.604 109.6 105.8 67.7 15.5 -12.4 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.985 76.9-102.9-130.0 133.6 -12.7 49.8 16.1 147 163 A P > - 0 0 44 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.216 15.9-137.0 -58.7 140.2 -14.7 52.2 13.9 148 164 A A G > S+ 0 0 48 1,-0.3 3,-1.4 2,-0.2 -2,-0.0 0.830 102.4 61.5 -62.3 -34.2 -13.0 54.4 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.705 104.5 48.0 -69.3 -17.8 -15.1 57.4 12.4 150 166 A R G < S+ 0 0 67 -3,-1.2 -22,-2.5 -23,-0.1 2,-0.4 0.337 101.4 83.6-101.0 5.2 -13.7 57.3 15.9 151 167 A T E < -e 128 0A 17 -3,-1.4 2,-0.4 -4,-0.2 -22,-0.2 -0.883 52.1-176.2-113.4 137.0 -10.1 57.0 14.7 152 168 A K E -e 129 0A 77 -24,-2.0 -22,-2.5 -2,-0.4 2,-0.4 -0.975 8.1-164.6-132.1 122.7 -7.7 59.8 13.5 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.887 6.9-163.1-109.9 132.6 -4.3 59.0 12.1 154 170 A F E +e 131 0A 17 -24,-2.9 -22,-2.5 -2,-0.4 2,-0.5 -0.963 22.0 162.8-113.7 106.3 -1.6 61.6 11.8 155 171 A b - 0 0 44 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.967 27.8-142.0-130.4 109.3 1.0 60.2 9.4 156 172 A N > - 0 0 45 -2,-0.5 3,-2.1 15,-0.2 6,-0.2 -0.449 26.4-103.4 -71.0 147.3 3.5 62.7 7.9 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.482 113.9 27.1 -66.9 131.7 4.6 62.4 4.3 158 174 A G T 3 S+ 0 0 41 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.395 83.8 125.1 94.3 -9.3 8.2 61.0 4.6 159 175 A D X - 0 0 3 -3,-2.1 3,-2.2 12,-0.2 4,-0.3 -0.749 46.9-163.3 -85.9 96.4 7.5 59.2 7.9 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-1.8 1,-0.3 3,-1.3 0.711 79.6 69.1 -55.3 -25.4 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.759 95.8 57.4 -68.4 -18.2 7.0 53.9 9.6 162 178 A b G < 5S+ 0 0 11 -3,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.598 103.6 54.2 -84.9 -9.3 3.6 54.9 8.1 163 179 A T G < 5S- 0 0 93 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.046 129.0 -81.7-116.7 25.9 4.5 53.2 4.9 164 180 A G T < 5S+ 0 0 35 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.454 95.4 99.1 95.6 0.5 5.4 49.7 6.1 165 181 A S < - 0 0 40 -5,-1.8 -1,-0.3 2,-0.1 -2,-0.1 -0.616 64.5-137.4-115.0 174.8 9.0 50.1 7.3 166 182 A L + 0 0 84 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.107 59.9 126.4-115.8 21.2 10.8 50.6 10.6 167 183 A I - 0 0 104 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.653 54.4-139.9 -81.4 132.7 13.2 53.2 9.4 168 184 A V + 0 0 73 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.861 30.1 169.9 -99.1 112.8 13.1 56.4 11.6 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.3 -0.715 48.6 -89.6-116.2 169.2 13.5 59.6 9.6 170 186 A A G > S+ 0 0 80 1,-0.3 3,-2.3 -2,-0.2 -11,-0.1 0.818 118.6 62.5 -49.4 -44.2 13.0 63.3 10.4 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.6 0, 0.0 -1,-0.3 0.751 89.8 72.3 -58.2 -20.1 9.3 63.6 9.7 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.2 1,-0.3 -2,-0.2 0.714 99.2 46.7 -64.9 -21.1 8.7 61.0 12.5 173 189 A F G < S+ 0 0 145 -3,-2.3 3,-0.3 -4,-0.3 -1,-0.3 0.148 90.6 88.1-107.1 20.3 9.6 63.8 15.0 174 190 A A < + 0 0 51 -3,-1.6 4,-0.2 1,-0.2 -1,-0.2 -0.148 50.3 102.7-113.0 40.7 7.4 66.4 13.4 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.3 1,-0.2 3,-0.3 0.422 46.0 104.3-101.1 2.0 4.1 65.8 15.1 176 192 A G H > S+ 0 0 18 -3,-0.3 4,-1.5 1,-0.2 5,-0.2 0.900 80.7 47.7 -47.6 -56.6 4.3 68.7 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.860 111.8 51.7 -56.2 -38.7 1.8 71.0 15.7 178 194 A D H 4>S+ 0 0 37 -3,-0.3 5,-2.7 1,-0.2 3,-0.3 0.900 108.5 50.0 -65.4 -42.4 -0.7 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 0.770 112.7 48.7 -67.3 -27.3 -0.5 67.4 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.699 130.8 2.6 -85.0 -22.1 -1.1 71.1 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.3 4,-2.3 -3,-0.3 5,-0.2 0.566 124.9 33.0-128.3 -81.4 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.805 113.8 55.8 -57.9 -34.6 -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 0.894 114.8 58.6 -65.6 -31.0 -7.0 67.5 20.9 185 201 A E H X S+ 0 0 126 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.938 108.7 44.6 -58.3 -45.9 -9.5 69.2 18.6 186 202 A F H X S+ 0 0 23 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.929 113.6 49.4 -62.9 -48.9 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-1.8 2,-0.2 -2,-0.2 0.913 112.1 47.9 -59.3 -43.8 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 25 -4,-2.9 4,-2.8 1,-0.2 -1,-0.2 0.924 112.0 50.0 -63.5 -43.4 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 101 -4,-2.2 4,-1.8 -5,-0.3 -2,-0.2 0.904 110.7 49.2 -63.3 -41.2 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 43 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.834 112.4 47.9 -69.2 -33.2 -15.7 63.1 19.7 191 207 A V H >X S+ 0 0 1 -4,-1.8 4,-2.9 -5,-0.2 3,-0.7 0.936 113.4 47.1 -71.7 -45.8 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 111 -4,-2.8 4,-1.9 1,-0.2 -2,-0.2 0.805 102.5 65.3 -67.0 -26.2 -18.8 66.2 23.0 193 209 A A H 3< S+ 0 0 77 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.868 117.6 25.0 -63.5 -35.6 -20.6 64.3 20.2 194 210 A V H << S+ 0 0 84 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.760 129.6 40.5-100.2 -29.7 -21.6 61.6 22.8 195 211 A R H < S- 0 0 103 -4,-2.9 -3,-0.2 1,-0.3 2,-0.2 0.693 93.1-150.8 -91.1 -18.6 -21.6 63.5 26.1 196 212 A G < 0 0 39 -4,-1.9 -1,-0.3 -5,-0.4 -2,-0.1 -0.547 360.0 360.0 80.1-150.4 -23.2 66.7 24.6 197 213 A S 0 0 161 -2,-0.2 -1,-0.1 -3,-0.1 -4,-0.0 0.510 360.0 360.0-141.4 360.0 -22.2 69.8 26.4