==== 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 1CUB . 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) . 8572.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.5 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 . 9 4.6 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 0 213 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-175.8 -1.7 11.0 8.0 2 18 A T + 0 0 35 30,-0.1 30,-2.1 28,-0.0 29,-1.7 0.459 360.0 57.7 -79.8 -8.9 -2.5 7.4 8.9 3 19 A T + 0 0 79 27,-0.2 2,-0.4 28,-0.2 27,-0.1 -0.990 52.5 165.3-125.4 124.8 -0.9 5.1 6.3 4 20 A R + 0 0 42 -2,-0.5 52,-2.2 49,-0.0 3,-0.1 -0.985 10.4 168.9-137.7 124.8 2.8 5.1 5.6 5 21 A D B > +A 55 0A 50 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.263 23.4 144.9-126.8 47.4 4.6 2.3 3.7 6 22 A D H > S+ 0 0 35 48,-2.1 4,-1.4 1,-0.2 49,-0.2 0.824 72.8 46.3 -57.1 -36.7 8.0 4.0 3.1 7 23 A L H 4 S+ 0 0 0 2,-0.2 -1,-0.2 47,-0.2 48,-0.1 0.918 114.4 44.6 -72.9 -48.5 10.0 0.7 3.4 8 24 A I H 4 S+ 0 0 77 1,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.920 123.8 37.7 -62.7 -40.7 7.8 -1.4 1.1 9 25 A N H < S+ 0 0 126 -4,-2.7 -2,-0.2 2,-0.1 -1,-0.2 0.695 96.3 110.6 -82.7 -22.9 7.6 1.4 -1.4 10 26 A G S < S- 0 0 13 -4,-1.4 2,-0.5 -5,-0.3 5,-0.1 -0.134 70.9-116.6 -60.4 147.5 11.2 2.6 -1.0 11 27 A N > - 0 0 112 3,-0.2 3,-2.0 1,-0.1 -1,-0.1 -0.754 11.4-145.5 -86.3 123.7 14.0 2.2 -3.6 12 28 A S G > S+ 0 0 74 -2,-0.5 3,-0.8 1,-0.3 -1,-0.1 0.766 100.5 61.3 -56.3 -28.0 16.9 -0.0 -2.4 13 29 A A G 3 S+ 0 0 103 1,-0.2 -1,-0.3 80,-0.0 -3,-0.0 0.729 111.1 37.5 -73.2 -23.1 19.2 2.3 -4.4 14 30 A S G < S+ 0 0 82 -3,-2.0 -1,-0.2 2,-0.0 -3,-0.2 -0.329 82.4 176.5-126.5 56.0 18.2 5.3 -2.2 15 31 A a < - 0 0 46 -3,-0.8 2,-0.1 77,-0.1 -3,-0.1 -0.216 29.4-121.6 -59.7 140.2 17.9 3.8 1.3 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.419 17.1-125.3 -76.3 160.1 17.1 6.2 4.2 17 33 A D S S+ 0 0 91 34,-0.6 80,-2.4 33,-0.2 2,-0.4 0.748 96.0 40.1 -76.6 -27.6 19.6 6.3 7.0 18 34 A V E -bc 52 97A 3 33,-1.3 35,-2.3 78,-0.2 2,-0.5 -0.992 66.4-166.8-127.6 132.3 16.9 5.5 9.6 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.1 -2,-0.4 2,-0.5 -0.975 5.7-161.8-122.6 122.2 13.9 3.1 9.3 20 36 A F E -bc 54 99A 0 33,-2.8 35,-3.0 -2,-0.5 2,-0.5 -0.904 3.0-168.9-108.9 118.0 11.0 3.3 11.8 21 37 A I E -bc 55 100A 0 78,-2.3 80,-1.6 -2,-0.5 2,-0.4 -0.948 13.8-177.9-109.0 120.4 8.6 0.2 12.1 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-1.9 -2,-0.5 2,-0.5 -0.956 19.2-153.4-129.5 137.3 5.5 0.9 14.2 23 39 A A E - c 0 102A 0 78,-2.0 80,-1.7 -2,-0.4 83,-0.1 -0.922 20.3-139.9-110.0 125.9 2.5 -1.3 15.3 24 40 A R - 0 0 21 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.149 21.5-100.3 -77.0 172.2 -0.9 0.4 16.0 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.275 56.8 -59.6 -86.0 177.2 -3.4 -0.3 18.8 26 42 A S T 3 S+ 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.273 118.5 1.0 -61.7 139.0 -6.6 -2.3 18.6 27 43 A T T 3 S+ 0 0 117 36,-2.4 -1,-0.2 35,-0.2 2,-0.1 0.510 94.9 143.1 64.6 5.1 -9.3 -1.1 16.1 28 44 A E < - 0 0 31 -3,-1.5 -1,-0.2 35,-0.1 2,-0.1 -0.422 48.9-106.9 -77.0 157.6 -7.1 1.8 14.9 29 45 A T S > S- 0 0 92 -2,-0.1 4,-1.9 3,-0.1 3,-0.5 -0.369 72.0 -7.4 -85.7 161.0 -7.1 3.0 11.3 30 46 A G T 4 S- 0 0 35 1,-0.2 -27,-0.2 2,-0.2 -6,-0.1 -0.271 104.8 -65.3 56.6-144.2 -4.5 2.6 8.5 31 47 A N T 4 S+ 0 0 7 -29,-1.7 26,-0.7 2,-0.1 -7,-0.4 0.382 133.0 46.2-118.8 3.7 -1.2 1.1 9.7 32 48 A L T > S- 0 0 0 -30,-2.1 4,-1.6 -3,-0.5 3,-0.4 0.584 80.8-173.8-115.4 -23.3 -0.2 4.1 12.0 33 49 A G T < - 0 0 2 -4,-1.9 -1,-0.1 -31,-0.6 -2,-0.1 -0.134 54.8 -31.6 62.5-148.5 -3.4 4.8 14.0 34 50 A T T 4 S+ 0 0 97 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.799 136.6 35.3 -79.4 -32.0 -3.7 7.8 16.4 35 51 A L T >> S+ 0 0 10 -3,-0.4 4,-1.5 2,-0.1 3,-0.8 0.814 98.6 74.3 -94.2 -34.9 -0.1 8.1 17.7 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.5 1,-0.2 5,-0.1 0.839 92.0 54.4 -48.8 -47.1 2.1 7.2 14.7 37 53 A P H 3> S+ 0 0 22 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.833 106.7 51.6 -59.9 -36.4 1.6 10.5 12.7 38 54 A S H <> S+ 0 0 35 -3,-0.8 4,-1.2 -4,-0.3 -2,-0.2 0.897 111.3 47.0 -68.3 -40.3 2.7 12.7 15.6 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 3,-0.3 0.942 111.5 53.6 -64.7 -45.8 5.9 10.7 16.1 40 56 A A H X S+ 0 0 3 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.902 104.0 52.3 -57.7 -45.6 6.6 10.8 12.3 41 57 A S H X S+ 0 0 63 -4,-2.1 4,-1.4 1,-0.2 -1,-0.2 0.860 110.8 48.8 -64.8 -31.5 6.4 14.6 11.9 42 58 A N H X S+ 0 0 48 -4,-1.2 4,-1.7 -3,-0.3 -1,-0.2 0.891 110.7 50.2 -71.9 -38.6 8.9 15.1 14.7 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 1,-0.2 5,-0.4 0.903 109.3 52.4 -66.1 -38.0 11.3 12.5 13.1 44 60 A E H X S+ 0 0 34 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.844 105.7 53.7 -67.6 -33.3 11.0 14.3 9.8 45 61 A S H < S+ 0 0 110 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.915 116.0 39.5 -66.3 -40.5 11.9 17.7 11.3 46 62 A A H < S+ 0 0 39 -4,-1.7 -2,-0.2 1,-0.1 -1,-0.2 0.859 130.8 23.6 -76.1 -44.0 15.1 16.2 12.8 47 63 A F H < S- 0 0 50 -4,-2.6 -3,-0.2 -5,-0.1 -2,-0.2 0.562 107.8-116.7-101.7 -12.7 16.3 13.9 10.0 48 64 A G >X - 0 0 31 -4,-1.7 3,-1.5 -5,-0.4 4,-0.8 0.181 34.0 -79.3 87.8 151.0 14.6 15.5 7.0 49 65 A K T 34 S+ 0 0 125 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.818 132.7 43.0 -57.0 -32.2 12.0 13.9 4.8 50 66 A D T 34 S+ 0 0 155 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.542 104.4 66.2 -92.8 -3.0 14.6 11.9 2.9 51 67 A G T <4 S+ 0 0 16 -3,-1.5 -33,-1.3 -35,-0.2 -34,-0.6 0.619 102.7 41.6 -92.6 -10.9 16.6 10.9 5.9 52 68 A V E < - b 0 18A 0 -4,-0.8 2,-0.5 -3,-0.3 -33,-0.2 -0.997 62.4-152.6-142.2 137.6 13.9 8.7 7.5 53 69 A W E - b 0 19A 26 -35,-2.3 -33,-2.8 -2,-0.4 2,-0.5 -0.950 12.8-153.2-107.8 129.4 11.4 6.0 6.3 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.1 -35,-0.2 2,-0.4 -0.915 17.0 178.5-104.1 126.5 8.2 5.5 8.3 55 71 A Q E -Ab 5 21A 1 -35,-3.0 -33,-2.1 -2,-0.5 -50,-0.2 -0.956 11.7-159.1-134.8 116.6 6.6 2.0 8.0 56 72 A G E - b 0 22A 0 -52,-2.2 2,-0.9 -2,-0.4 -33,-0.2 -0.494 30.0-108.3 -88.3 158.5 3.4 0.8 9.8 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.7 25,-0.1 -0.795 59.2 142.9 -89.5 104.3 2.6 -2.9 10.3 58 74 A G > + 0 0 19 -2,-0.9 3,-2.2 23,-0.1 -1,-0.1 0.222 30.2 70.6-108.2-127.4 -0.3 -3.8 8.0 59 75 A G T 3 S+ 0 0 43 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.217 115.1 6.1 52.1-124.0 -0.9 -6.9 6.0 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.1 18,-0.1 -1,-0.3 0.549 106.4 99.3 -68.4 -11.8 -2.0 -9.9 8.2 61 77 A Y < + 0 0 1 -3,-2.2 -1,-0.1 1,-0.2 13,-0.0 -0.714 42.5 169.0 -82.9 101.2 -2.1 -7.7 11.4 62 78 A R - 0 0 163 -2,-1.1 -35,-0.2 2,-0.1 -1,-0.2 0.510 39.5-133.7 -87.5 -13.3 -5.8 -6.9 11.7 63 79 A A - 0 0 3 1,-0.2 -36,-2.4 -37,-0.1 2,-0.4 0.885 35.6-176.5 56.6 46.3 -5.5 -5.4 15.2 64 80 A T > - 0 0 68 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.627 27.2-139.0 -79.3 122.1 -8.5 -7.4 16.4 65 81 A L G > S+ 0 0 105 -2,-0.4 3,-1.9 1,-0.3 4,-0.2 0.855 98.4 58.6 -48.0 -45.6 -9.5 -6.7 20.0 66 82 A G G > S+ 0 0 55 1,-0.3 3,-1.6 2,-0.2 -1,-0.3 0.738 89.7 71.8 -61.9 -23.6 -10.2 -10.3 20.9 67 83 A D G X S+ 0 0 43 -3,-1.5 3,-1.5 1,-0.3 -1,-0.3 0.650 75.1 82.5 -69.0 -12.6 -6.7 -11.4 20.1 68 84 A N G < S+ 0 0 21 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.772 88.9 56.5 -60.5 -22.5 -5.5 -9.6 23.2 69 85 A A G < S+ 0 0 81 -3,-1.6 -1,-0.3 -4,-0.2 -2,-0.2 0.500 80.6 105.7 -89.1 -7.4 -6.5 -12.8 25.1 70 86 A L S X S- 0 0 72 -3,-1.5 3,-2.0 -4,-0.1 5,-0.0 -0.379 91.2 -95.0 -68.2 156.6 -4.4 -15.3 23.1 71 87 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.845 124.0 35.3 -40.6 -51.6 -1.2 -16.6 24.9 72 88 A R T 3 S- 0 0 92 2,-0.4 40,-0.2 1,-0.0 3,-0.1 0.452 116.2-107.2 -88.6 2.3 1.2 -14.1 23.5 73 89 A G S < S+ 0 0 1 -3,-2.0 2,-0.3 1,-0.2 36,-0.2 0.574 94.4 41.5 86.9 7.4 -1.2 -11.1 23.4 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.4 -6,-0.1 -1,-0.2 -0.940 96.0 -70.0-167.0 176.6 -1.7 -11.1 19.7 75 91 A S > - 0 0 20 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.523 28.5-128.7 -83.1 154.3 -2.0 -13.5 16.7 76 92 A S H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 5,-0.1 0.833 112.1 56.7 -68.2 -28.4 0.6 -15.9 15.3 77 93 A A H > S+ 0 0 52 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.893 106.1 49.3 -68.7 -39.0 -0.2 -14.4 11.8 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 -18,-0.2 5,-0.2 0.877 109.1 52.2 -66.3 -39.3 0.6 -10.8 13.1 79 95 A I H X S+ 0 0 5 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.939 108.9 50.5 -62.0 -45.3 3.9 -12.0 14.6 80 96 A R H X S+ 0 0 167 -4,-2.0 4,-2.1 1,-0.2 -1,-0.2 0.878 110.0 52.2 -59.8 -37.3 4.9 -13.6 11.3 81 97 A E H X S+ 0 0 58 -4,-1.7 4,-1.4 2,-0.2 -2,-0.2 0.939 112.4 41.5 -66.2 -49.4 4.0 -10.3 9.5 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-1.9 2,-0.2 5,-0.2 0.886 112.5 55.4 -68.5 -36.8 6.1 -8.0 11.7 83 99 A L H X S+ 0 0 20 -4,-2.6 4,-2.2 1,-0.2 -1,-0.2 0.937 107.0 51.9 -58.3 -44.2 9.0 -10.6 11.7 84 100 A G H X S+ 0 0 31 -4,-2.1 4,-2.2 -5,-0.2 -1,-0.2 0.829 106.0 54.0 -61.5 -34.4 8.8 -10.4 7.9 85 101 A L H X S+ 0 0 4 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.887 108.1 48.2 -69.3 -39.1 9.1 -6.5 7.9 86 102 A F H X S+ 0 0 0 -4,-1.9 4,-2.1 2,-0.2 -2,-0.2 0.925 113.2 49.0 -65.7 -42.6 12.3 -6.6 10.1 87 103 A Q H X S+ 0 0 92 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.903 109.9 51.6 -63.2 -39.4 13.7 -9.2 7.7 88 104 A Q H X S+ 0 0 70 -4,-2.2 4,-2.8 1,-0.2 5,-0.3 0.892 109.7 49.1 -65.3 -39.0 12.8 -7.1 4.7 89 105 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 7,-0.2 0.909 111.5 49.5 -66.1 -40.6 14.5 -4.0 6.2 90 106 A N H < S+ 0 0 48 -4,-2.1 -2,-0.2 2,-0.2 -1,-0.2 0.846 116.7 41.9 -66.2 -37.5 17.7 -5.9 6.9 91 107 A T H < S+ 0 0 115 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.934 120.6 39.6 -76.7 -45.8 17.7 -7.3 3.4 92 108 A K H < S+ 0 0 44 -4,-2.8 -2,-0.2 1,-0.2 -3,-0.2 0.850 132.0 21.4 -74.8 -36.9 16.8 -4.2 1.5 93 109 A a >< + 0 0 3 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 -0.591 65.4 172.3-134.9 74.7 18.8 -1.6 3.5 94 110 A P T 3 S+ 0 0 74 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.709 79.9 49.1 -56.7 -22.3 21.7 -3.5 5.4 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 0, 0.0 -5,-0.1 0.451 85.5 109.3 -98.6 -1.7 23.3 -0.2 6.6 96 112 A A < - 0 0 7 -3,-1.8 2,-0.5 -7,-0.2 -78,-0.2 -0.452 67.4-127.4 -77.0 145.9 20.2 1.5 8.0 97 113 A T E -c 18 0A 18 -80,-2.4 -78,-2.3 -2,-0.1 2,-0.2 -0.816 28.7-141.8 -89.9 132.8 19.7 1.9 11.8 98 114 A L E -cd 19 125A 1 26,-2.0 28,-2.4 -2,-0.5 29,-0.5 -0.652 20.4-179.1 -99.2 151.9 16.3 0.6 12.9 99 115 A I E -c 20 0A 1 -80,-2.1 -78,-2.3 -2,-0.2 2,-0.3 -0.968 9.9-170.7-141.9 148.4 13.9 2.0 15.5 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.1 -2,-0.3 2,-0.3 -0.929 10.1 169.7-140.7 166.4 10.5 0.6 16.5 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.0 -2,-0.3 2,-0.3 -0.985 5.2-175.1-166.4 167.6 7.4 1.2 18.5 102 118 A G E -cd 23 130A 0 27,-1.5 29,-2.5 -2,-0.3 2,-0.4 -0.967 15.4-141.1-168.3 153.8 3.9 0.1 19.3 103 119 A Y E > - d 0 131A 17 -80,-1.7 3,-2.1 -2,-0.3 29,-0.2 -0.981 65.7 -38.4-124.2 132.5 0.8 1.0 21.3 104 120 A S T >> S+ 0 0 12 27,-2.5 4,-1.6 -2,-0.4 3,-1.3 -0.293 137.9 7.4 58.6-125.5 -1.5 -1.4 23.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.869 132.6 60.1 -54.5 -32.6 -1.8 -4.8 21.3 106 122 A G H <> S+ 0 0 0 -3,-2.1 4,-2.2 -82,-0.3 -1,-0.3 0.788 99.9 54.2 -64.3 -29.4 0.8 -3.3 19.0 107 123 A A H <> S+ 0 0 0 -3,-1.3 4,-2.1 24,-0.2 -1,-0.2 0.901 109.5 46.6 -71.1 -39.9 3.2 -3.1 22.0 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.3 2,-0.2 -2,-0.2 0.884 112.3 51.8 -67.6 -37.7 2.7 -6.8 22.7 109 125 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.3 0.934 108.3 50.6 -63.7 -46.0 3.2 -7.5 19.0 110 126 A A H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.923 111.8 48.2 -59.6 -42.7 6.5 -5.5 19.0 111 127 A A H X S+ 0 0 4 -4,-2.1 4,-1.9 1,-0.2 -2,-0.2 0.914 112.8 46.6 -65.1 -43.7 7.7 -7.5 22.0 112 128 A A H X S+ 0 0 7 -4,-2.3 4,-1.9 2,-0.2 -1,-0.2 0.897 114.5 46.9 -66.4 -42.2 6.8 -11.0 20.6 113 129 A S H X S+ 0 0 0 -4,-2.4 4,-1.1 2,-0.2 -1,-0.2 0.907 110.7 51.5 -66.6 -44.9 8.4 -10.3 17.2 114 130 A I H < S+ 0 0 0 -4,-2.2 3,-0.3 -5,-0.3 -2,-0.2 0.902 110.2 50.9 -62.6 -36.2 11.6 -8.8 18.7 115 131 A E H < S+ 0 0 68 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.912 111.6 45.6 -67.4 -42.4 12.0 -12.0 20.8 116 132 A D H < S+ 0 0 69 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.611 91.3 109.7 -77.6 -13.5 11.6 -14.4 18.0 117 133 A L S < S- 0 0 6 -4,-1.1 2,-0.2 -3,-0.3 -3,-0.0 -0.203 81.2-100.0 -62.3 153.2 13.9 -12.6 15.6 118 134 A D >> - 0 0 93 1,-0.1 4,-1.9 4,-0.0 3,-1.0 -0.509 36.7-116.4 -70.3 142.3 17.3 -13.9 14.7 119 135 A S H 3> S+ 0 0 66 1,-0.2 4,-2.0 2,-0.2 -1,-0.1 0.822 109.2 63.6 -50.2 -40.7 20.0 -12.2 16.9 120 136 A A H 34 S+ 0 0 68 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.853 111.1 36.4 -58.1 -35.6 21.8 -10.5 13.9 121 137 A I H X4 S+ 0 0 10 -3,-1.0 3,-1.9 2,-0.2 4,-0.3 0.893 110.7 59.3 -85.2 -41.8 18.7 -8.4 13.1 122 138 A R H >< S+ 0 0 21 -4,-1.9 3,-1.8 1,-0.3 -2,-0.2 0.902 99.0 61.0 -53.2 -39.8 17.5 -7.8 16.6 123 139 A D T 3< S+ 0 0 95 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.670 93.3 64.1 -67.8 -10.0 20.8 -6.1 17.4 124 140 A K T < S+ 0 0 52 -3,-1.9 -26,-2.0 -4,-0.2 2,-1.1 0.532 75.4 99.5 -88.5 -7.9 20.2 -3.4 14.7 125 141 A I E < -d 98 0A 0 -3,-1.8 -26,-0.2 -4,-0.3 3,-0.1 -0.722 54.4-172.0 -83.4 103.5 17.2 -2.0 16.5 126 142 A A E - 0 0 4 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.708 64.0 -2.8 -68.6 -27.8 18.7 1.1 18.3 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 2,-0.0 2,-0.4 -0.956 57.0-159.8-164.9 148.0 15.6 2.0 20.4 128 144 A T E -de 100 151A 0 22,-2.3 24,-1.9 -2,-0.3 2,-0.4 -0.999 6.0-159.4-136.5 130.8 12.0 0.9 20.9 129 145 A V E -de 101 152A 0 -29,-2.1 -27,-1.5 -2,-0.4 2,-0.4 -0.930 7.5-169.5-111.4 134.0 9.1 2.9 22.4 130 146 A L E -de 102 153A 0 22,-2.3 24,-2.7 -2,-0.4 2,-0.4 -0.995 2.4-164.9-125.0 126.4 6.1 1.1 23.9 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.5 -2,-0.4 -24,-0.2 -0.936 76.0 -2.9-110.6 135.3 2.8 3.0 24.9 132 148 A G S S- 0 0 0 22,-2.4 2,-0.5 -2,-0.4 -1,-0.2 0.916 85.3-154.0 50.0 51.7 0.2 1.2 27.1 133 149 A Y > - 0 0 0 21,-0.3 3,-1.6 -3,-0.2 4,-0.3 -0.398 11.4-160.0 -64.4 109.8 2.2 -2.1 27.1 134 150 A T T 3 S+ 0 0 6 -30,-0.6 4,-0.2 -2,-0.5 -1,-0.1 0.634 91.5 44.2 -67.9 -19.6 -0.2 -5.0 27.7 135 151 A K T 3> S+ 0 0 47 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.092 78.5 117.5-110.7 22.2 2.5 -7.4 28.8 136 152 A N T <4>S+ 0 0 38 -3,-1.6 5,-2.9 25,-0.3 6,-0.3 0.930 81.8 36.9 -53.9 -52.1 4.2 -4.8 31.1 137 153 A L T >45S+ 0 0 85 24,-0.3 3,-1.2 -4,-0.3 -1,-0.2 0.946 117.2 50.4 -68.8 -48.3 3.5 -6.8 34.3 138 154 A Q T 345S+ 0 0 86 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.848 120.1 36.1 -59.2 -37.4 4.0 -10.3 32.9 139 155 A N T ><5S- 0 0 55 -4,-2.6 3,-1.1 3,-0.1 -1,-0.3 0.286 111.2-118.9 -99.6 8.2 7.4 -9.4 31.3 140 156 A R T < 5S- 0 0 196 -3,-1.2 -3,-0.2 1,-0.2 -4,-0.1 0.864 70.2 -54.8 56.6 42.5 8.4 -7.1 34.1 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.7 -2,-0.2 -31,-0.1 -0.984 48.7-105.5-111.6 123.5 11.1 -7.1 26.0 144 160 A P T 3 S+ 0 0 34 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.263 99.7 4.2 -54.9 132.6 12.5 -10.7 26.3 145 161 A N T 3 S+ 0 0 109 1,-0.2 -3,-0.0 0, 0.0 0, 0.0 0.680 109.6 104.3 66.4 22.6 16.1 -11.0 25.0 146 162 A Y S < S- 0 0 2 -3,-1.7 -3,-0.5 -23,-0.0 -1,-0.2 -0.997 76.4 -99.8-134.2 135.1 16.4 -7.1 24.3 147 163 A P > - 0 0 44 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.243 15.0-138.2 -61.0 139.2 18.4 -4.5 26.4 148 164 A A G > S+ 0 0 52 1,-0.3 3,-1.7 2,-0.2 0, 0.0 0.840 100.2 62.4 -61.5 -37.4 16.7 -2.2 29.0 149 165 A D G 3 S+ 0 0 107 1,-0.3 -1,-0.3 3,-0.0 0, 0.0 0.717 104.7 48.5 -65.2 -19.0 18.8 0.8 28.0 150 166 A R G < S+ 0 0 65 -3,-1.2 -22,-2.3 -23,-0.1 2,-0.4 0.352 100.6 84.2 -99.6 5.1 17.3 0.7 24.4 151 167 A T E < -e 128 0A 20 -3,-1.7 2,-0.4 -24,-0.2 -22,-0.2 -0.864 51.2-176.4-112.9 140.7 13.7 0.4 25.8 152 168 A K E -e 129 0A 83 -24,-1.9 -22,-2.3 -2,-0.4 2,-0.4 -0.953 8.1-166.7-138.2 115.1 11.3 3.2 26.8 153 169 A V E -e 130 0A 43 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.864 7.7-163.2-106.8 132.1 7.9 2.3 28.3 154 170 A F E +e 131 0A 22 -24,-2.7 -22,-2.4 -2,-0.4 2,-0.4 -0.967 23.1 159.2-114.2 105.5 5.1 4.9 28.7 155 171 A b - 0 0 46 -2,-0.6 2,-0.2 -24,-0.2 17,-0.1 -0.969 28.2-145.4-130.8 110.8 2.5 3.5 31.1 156 172 A K > - 0 0 72 -2,-0.4 3,-2.2 15,-0.2 6,-0.2 -0.491 27.5 -93.6 -81.6 151.0 0.3 6.1 32.8 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.406 115.2 24.0 -59.1 128.2 -1.1 5.9 36.3 158 174 A G T 3 S+ 0 0 44 1,-0.2 2,-1.1 -2,-0.1 -1,-0.3 0.425 82.7 128.7 95.4 -7.2 -4.6 4.3 36.0 159 175 A D X - 0 0 4 -3,-2.2 3,-1.6 12,-0.2 4,-0.3 -0.778 44.3-162.1 -84.2 102.1 -4.0 2.5 32.7 160 176 A L G > >S+ 0 0 62 -2,-1.1 5,-1.7 1,-0.3 3,-1.3 0.709 79.5 67.6 -59.6 -25.2 -5.1 -1.1 33.8 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.8 1,-0.3 -24,-0.3 0.755 95.0 58.4 -70.4 -19.4 -3.4 -3.0 30.9 162 178 A b G < 5S+ 0 0 10 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.573 103.7 55.3 -84.0 -3.9 -0.0 -2.1 32.4 163 179 A T G < 5S- 0 0 98 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.064 128.6 -84.0-120.5 23.6 -1.0 -3.8 35.6 164 180 A G T < 5S+ 0 0 37 -3,-0.8 -3,-0.2 1,-0.3 2,-0.2 0.433 93.8 107.6 91.9 2.3 -2.0 -7.3 34.3 165 181 A S < - 0 0 36 -5,-1.7 -1,-0.3 2,-0.1 -2,-0.1 -0.490 61.9-142.5-106.3 171.4 -5.6 -6.6 33.3 166 182 A L + 0 0 97 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.133 61.3 120.2-119.0 20.7 -7.3 -6.4 29.9 167 183 A I - 0 0 101 -7,-0.1 2,-0.6 1,-0.0 -6,-0.3 -0.679 56.7-138.0 -87.9 137.0 -9.7 -3.6 30.8 168 184 A V + 0 0 86 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.842 28.8 170.5 -99.6 116.8 -9.6 -0.3 28.9 169 185 A A > - 0 0 32 -2,-0.6 3,-1.8 -11,-0.1 4,-0.3 -0.716 48.2 -89.0-117.5 170.9 -9.9 3.0 30.9 170 186 A A G > S+ 0 0 77 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.800 119.9 59.9 -49.3 -44.2 -9.4 6.7 30.1 171 187 A P G > S+ 0 0 40 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.790 93.9 68.2 -60.2 -22.5 -5.7 6.9 30.9 172 188 A H G < S+ 0 0 6 -3,-1.8 3,-0.2 1,-0.3 -2,-0.2 0.701 102.0 47.2 -66.5 -19.1 -5.1 4.3 28.1 173 189 A L G < S+ 0 0 122 -3,-1.9 3,-0.3 -4,-0.3 -1,-0.3 0.163 92.2 82.8-107.2 17.4 -6.2 6.9 25.6 174 190 A A < + 0 0 39 -3,-1.4 4,-0.3 1,-0.2 -1,-0.2 0.113 50.5 107.0-112.8 26.5 -4.1 9.8 26.9 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.0 1,-0.2 3,-0.3 0.456 46.8 102.2 -85.7 3.5 -0.7 9.1 25.2 176 192 A G H > S+ 0 0 24 -3,-0.3 4,-1.3 1,-0.2 -1,-0.2 0.897 80.4 47.6 -52.8 -51.5 -0.9 12.0 22.7 177 193 A P H > S+ 0 0 83 0, 0.0 4,-0.9 0, 0.0 -1,-0.2 0.857 111.2 52.8 -61.3 -34.6 1.4 14.5 24.5 178 194 A D H 4>S+ 0 0 31 -3,-0.3 5,-2.6 -4,-0.3 3,-0.4 0.881 108.0 49.9 -67.1 -39.6 4.0 11.7 25.0 179 195 A A H <5S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.750 110.9 52.1 -70.9 -21.0 4.0 10.8 21.3 180 196 A E H <5S- 0 0 111 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.624 129.3 -0.0 -89.2 -18.7 4.5 14.6 20.4 181 197 A G T X5S+ 0 0 25 -4,-0.9 4,-2.0 -3,-0.4 5,-0.2 0.497 126.2 36.3-132.3 -77.3 7.5 15.3 22.6 182 198 A P H >5S+ 0 0 62 0, 0.0 4,-1.9 0, 0.0 -3,-0.2 0.828 113.5 53.6 -55.6 -44.4 9.3 12.7 24.9 183 199 A A H > S+ 0 0 1 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.917 113.0 55.9 -64.8 -35.2 10.4 11.1 19.4 185 201 A E H X S+ 0 0 112 -4,-2.0 4,-2.0 1,-0.2 -2,-0.2 0.888 108.1 49.6 -62.1 -34.4 13.2 12.9 21.5 186 202 A F H X S+ 0 0 22 -4,-1.9 4,-2.5 2,-0.2 -1,-0.2 0.933 112.3 46.0 -67.2 -48.4 14.1 9.5 23.0 187 203 A L H X S+ 0 0 0 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.908 112.6 50.8 -61.0 -42.6 14.3 7.8 19.5 188 204 A I H X S+ 0 0 6 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.892 111.4 49.2 -60.7 -42.0 16.3 10.8 18.1 189 205 A E H X S+ 0 0 111 -4,-2.0 4,-1.9 -5,-0.2 -2,-0.2 0.916 110.8 48.8 -63.5 -46.4 18.7 10.5 21.0 190 206 A K H X S+ 0 0 44 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.774 112.2 49.0 -66.7 -31.0 19.2 6.7 20.6 191 207 A V H >X S+ 0 0 2 -4,-1.8 4,-2.8 -5,-0.2 3,-0.8 0.940 111.1 49.0 -73.0 -47.9 19.8 7.1 16.8 192 208 A R H 3X S+ 0 0 127 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.836 103.3 63.6 -60.8 -31.5 22.4 9.9 17.4 193 209 A A H 3< S+ 0 0 77 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.859 116.7 26.1 -60.3 -39.6 24.1 7.7 20.1 194 210 A V H << S+ 0 0 84 -3,-0.8 -2,-0.2 -4,-0.8 -1,-0.2 0.762 132.0 35.7 -96.2 -30.6 25.1 5.0 17.5 195 211 A R H < S- 0 0 102 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.712 90.0-176.4 -94.2 -26.3 25.2 7.1 14.2 196 212 A G < 0 0 40 -4,-1.9 -1,-0.2 -5,-0.5 -2,-0.1 -0.195 360.0 360.0 67.6-156.6 26.6 10.2 15.7 197 213 A S 0 0 164 -5,-0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.735 360.0 360.0 179.9 360.0 27.3 13.5 13.9