==== 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 1CUE . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR C.MARTINEZ,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8422.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 71.6 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 . 12 6.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 34 17.3 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 1 0 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 0 237 0, 0.0 39,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-125.4 4.5 67.4 32.5 2 18 A T + 0 0 45 30,-0.1 30,-2.5 1,-0.1 29,-2.2 0.605 360.0 54.0 -83.9 -6.5 5.9 63.9 31.4 3 19 A T + 0 0 77 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.986 58.9 164.1-126.6 126.6 4.4 61.7 34.1 4 20 A R + 0 0 36 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.983 12.1 167.0-143.6 129.0 0.6 61.6 34.8 5 21 A D B > +A 55 0A 45 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.350 22.1 144.8-135.0 48.2 -1.1 59.0 36.7 6 22 A D H > S+ 0 0 33 48,-2.2 4,-1.7 1,-0.2 49,-0.2 0.861 74.4 48.7 -63.7 -34.3 -4.5 60.7 37.4 7 23 A L H 4 S+ 0 0 0 2,-0.2 -1,-0.2 47,-0.2 48,-0.1 0.971 114.1 45.0 -71.2 -45.7 -6.5 57.4 37.0 8 24 A I H 4 S+ 0 0 79 1,-0.2 -2,-0.2 3,-0.0 -1,-0.1 0.942 123.2 37.6 -62.9 -41.5 -4.2 55.4 39.4 9 25 A N H < S+ 0 0 125 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.754 97.1 109.9 -82.2 -19.9 -4.2 58.3 41.9 10 26 A G < - 0 0 12 -4,-1.7 2,-0.5 -5,-0.3 5,-0.1 -0.094 68.9-120.5 -68.3 144.7 -7.8 59.3 41.4 11 27 A N > - 0 0 116 3,-0.2 3,-1.0 1,-0.2 -1,-0.1 -0.734 10.4-146.0 -87.1 130.3 -10.6 58.9 44.0 12 28 A S G > S+ 0 0 71 -2,-0.5 3,-1.0 1,-0.3 -1,-0.2 0.825 99.5 62.0 -59.9 -36.0 -13.4 56.7 42.8 13 29 A A G 3 S+ 0 0 104 1,-0.3 -1,-0.3 -3,-0.1 -2,-0.0 0.801 110.5 42.1 -68.5 -17.1 -15.8 58.9 44.8 14 30 A S G < S+ 0 0 76 -3,-1.0 -1,-0.3 2,-0.0 -3,-0.2 -0.362 83.0 178.2-124.1 58.6 -14.8 61.8 42.6 15 31 A a < - 0 0 42 -3,-1.0 -3,-0.1 77,-0.1 -8,-0.0 -0.267 26.0-128.8 -61.0 131.7 -14.6 60.3 39.1 16 32 A A - 0 0 2 1,-0.1 36,-0.2 2,-0.0 35,-0.2 -0.306 17.3-125.1 -68.6 167.4 -13.7 62.7 36.2 17 33 A D S S+ 0 0 64 34,-1.3 80,-2.9 1,-0.2 2,-0.4 0.771 92.7 36.0 -86.5 -26.3 -16.0 62.6 33.3 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.4 78,-0.3 2,-0.4 -0.984 66.1-166.0-130.9 131.8 -13.4 61.9 30.6 19 35 A I E -bc 53 98A 0 78,-2.1 80,-2.1 -2,-0.4 2,-0.5 -0.994 4.4-162.2-122.9 124.0 -10.3 59.7 31.0 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.8 -2,-0.4 2,-0.5 -0.916 1.9-167.9-104.2 126.0 -7.5 59.9 28.5 21 37 A I E -bc 55 100A 0 78,-1.9 80,-1.3 -2,-0.5 2,-0.4 -0.977 14.4-173.6-111.7 121.8 -5.0 56.9 28.5 22 38 A Y E -bc 56 101A 0 33,-2.3 35,-2.3 -2,-0.5 2,-0.5 -0.959 15.2-154.0-123.7 136.1 -2.0 57.8 26.3 23 39 A A E - c 0 102A 0 78,-2.3 80,-2.1 -2,-0.4 87,-0.1 -0.933 19.3-137.4-113.2 130.2 1.0 55.6 25.2 24 40 A R - 0 0 18 -2,-0.5 82,-0.7 7,-0.4 9,-0.1 -0.139 17.8-103.4 -79.8 168.5 4.4 57.2 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.3 80,-0.2 79,-0.2 -0.177 56.7 -55.4 -83.5-176.8 6.9 56.6 21.6 26 42 A S T 3 S- 0 0 23 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.380 117.6 -2.4 -67.8 138.5 10.2 54.8 21.7 27 43 A T T 3 S+ 0 0 111 36,-2.7 -1,-0.2 1,-0.2 37,-0.1 0.412 93.9 143.3 65.4 10.8 12.8 55.9 24.2 28 44 A E < - 0 0 27 -3,-1.3 -1,-0.2 35,-0.2 2,-0.1 -0.430 45.2-116.0 -83.1 158.9 10.6 58.8 25.5 29 45 A T > + 0 0 97 -3,-0.1 4,-1.7 -2,-0.1 3,-0.3 -0.334 69.9 6.6 -91.8 171.0 10.6 59.7 29.1 30 46 A G T 4 S- 0 0 30 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.179 105.1 -71.9 56.4-149.4 8.0 59.7 31.9 31 47 A N T 4 S+ 0 0 7 -29,-2.2 26,-0.6 2,-0.1 -7,-0.4 0.435 131.1 48.7-116.3 6.4 4.8 58.0 30.7 32 48 A L T >> S- 0 0 0 -30,-2.5 4,-1.6 -3,-0.3 3,-0.6 0.614 82.6-170.7-108.4 -23.6 3.7 60.8 28.3 33 49 A G T 3< - 0 0 3 -4,-1.7 -1,-0.1 -31,-0.5 -2,-0.1 -0.256 54.2 -34.0 63.6-148.2 6.9 61.6 26.3 34 50 A T T 34 S+ 0 0 99 1,-0.1 4,-0.2 2,-0.1 -1,-0.2 0.686 138.3 34.4 -88.7 -20.2 7.1 64.5 24.0 35 51 A L T <> S+ 0 0 9 -3,-0.6 4,-1.6 2,-0.1 3,-0.5 0.779 99.7 74.8-103.2 -35.3 3.5 64.8 22.6 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.9 1,-0.2 -3,-0.1 0.853 92.0 53.5 -49.3 -51.6 1.4 63.7 25.6 37 53 A P H > S+ 0 0 30 0, 0.0 4,-3.0 0, 0.0 -1,-0.2 0.881 107.3 52.6 -53.0 -41.3 1.7 67.0 27.7 38 54 A S H > S+ 0 0 32 -3,-0.5 4,-1.7 2,-0.2 -2,-0.2 0.941 113.6 41.5 -60.6 -48.3 0.5 69.2 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 5,-0.2 0.962 113.6 54.9 -66.5 -50.1 -2.6 67.2 24.3 40 56 A A H X S+ 0 0 2 -4,-2.9 4,-2.3 1,-0.2 3,-0.4 0.886 106.1 50.8 -51.6 -46.4 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 65 -4,-3.0 4,-2.0 1,-0.3 -1,-0.2 0.901 110.9 48.7 -59.9 -44.3 -3.0 70.8 28.6 42 58 A N H X S+ 0 0 62 -4,-1.7 4,-2.1 2,-0.2 -1,-0.3 0.869 109.4 51.2 -68.1 -31.0 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.2 -3,-0.4 5,-0.3 0.940 108.0 53.6 -72.1 -39.3 -8.0 68.7 27.3 44 60 A E H X S+ 0 0 32 -4,-2.3 4,-2.4 -5,-0.2 -2,-0.2 0.869 107.2 51.7 -57.1 -42.7 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 104 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.935 111.9 47.0 -60.2 -44.2 -8.7 73.6 29.1 46 62 A A H < S+ 0 0 29 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.838 132.9 13.5 -67.6 -33.4 -11.8 72.0 27.4 47 63 A F H < S- 0 0 50 -4,-2.2 4,-0.3 -5,-0.1 -3,-0.2 0.424 106.2-109.9-123.0 -6.6 -13.0 70.2 30.6 48 64 A G >X - 0 0 32 -4,-2.4 3,-1.2 -5,-0.3 4,-0.9 0.173 39.2 -77.7 87.4 152.6 -11.2 71.6 33.6 49 65 A K G >4 S+ 0 0 130 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.881 133.5 42.9 -52.1 -41.4 -8.5 69.9 35.7 50 66 A D G 34 S+ 0 0 147 1,-0.2 -1,-0.3 -6,-0.1 -2,-0.2 0.635 104.8 63.1 -86.6 -8.3 -11.2 68.0 37.6 51 67 A G G <4 S+ 0 0 14 -3,-1.2 -33,-1.6 -4,-0.3 -34,-1.3 0.657 105.9 45.9 -85.3 -11.6 -13.3 67.0 34.5 52 68 A V E << - b 0 18A 1 -4,-0.9 2,-0.5 -3,-0.6 -33,-0.2 -0.964 61.9-158.2-142.2 120.3 -10.4 64.9 32.9 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-3.0 -2,-0.4 2,-0.5 -0.828 13.1-156.8 -93.3 131.7 -8.0 62.4 34.2 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.953 15.0 178.2-114.5 123.1 -4.9 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.8 -33,-2.3 -2,-0.5 -50,-0.2 -0.984 12.0-158.2-125.7 117.9 -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 -0.585 31.0-106.6 -91.2 157.8 -0.0 57.6 30.6 57 73 A V + 0 0 0 -35,-2.3 -33,-0.3 -26,-0.6 25,-0.1 -0.751 61.1 141.0 -86.0 109.6 0.9 53.9 30.1 58 74 A G > + 0 0 17 -2,-0.9 3,-2.8 23,-0.1 5,-0.1 0.176 31.8 73.2-111.5-128.2 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 46 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.235 118.1 4.2 54.2-116.3 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.663 106.3 101.0 -77.7 -15.5 5.7 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.8 -1,-0.1 1,-0.2 17,-0.0 -0.628 41.3 168.3 -80.8 107.1 5.7 49.6 29.0 62 78 A R - 0 0 166 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.408 38.3-135.2 -87.1 -18.7 9.3 50.3 28.8 63 79 A A - 0 0 1 1,-0.2 -36,-2.7 -37,-0.1 2,-0.4 0.819 34.1-177.9 52.4 48.1 9.1 51.8 25.2 64 80 A T > - 0 0 65 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.590 29.3-138.0 -77.8 121.6 12.1 49.9 24.0 65 81 A L G > S+ 0 0 100 -2,-0.4 3,-1.8 1,-0.3 4,-0.2 0.860 100.4 61.0 -45.5 -44.8 13.0 50.7 20.4 66 82 A G G > S+ 0 0 50 1,-0.3 3,-2.2 2,-0.2 -1,-0.3 0.834 88.1 71.4 -57.7 -32.5 13.6 47.0 19.6 67 83 A D G X S+ 0 0 38 -3,-1.4 3,-1.4 1,-0.3 -1,-0.3 0.649 77.2 79.8 -66.7 -9.1 10.0 45.9 20.4 68 84 A N G < S+ 0 0 19 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.773 88.1 58.8 -65.3 -20.3 8.8 47.6 17.2 69 85 A A G < S+ 0 0 77 -3,-2.2 -1,-0.3 -4,-0.2 -2,-0.2 0.647 83.6 104.9 -85.3 -9.2 10.0 44.5 15.5 70 86 A L S X S- 0 0 65 -3,-1.4 3,-2.4 -4,-0.2 5,-0.1 -0.249 91.3 -93.4 -67.3 157.3 7.8 42.2 17.5 71 87 A P T 3 S+ 0 0 121 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.854 125.7 31.2 -40.7 -49.8 4.6 40.7 15.8 72 88 A R T 3 S- 0 0 78 2,-0.5 40,-0.2 1,-0.0 3,-0.1 0.331 118.7-103.4 -95.1 11.9 2.1 43.4 16.9 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.685 100.0 56.3 72.3 16.4 4.8 46.2 16.9 74 90 A T S S- 0 0 5 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.965 93.0 -87.1-164.0 166.4 5.0 46.0 20.8 75 91 A S > - 0 0 24 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.519 31.4-124.7 -78.7 157.8 5.7 43.4 23.6 76 92 A S H > S+ 0 0 96 1,-0.2 4,-2.9 2,-0.2 5,-0.3 0.862 112.8 60.9 -68.6 -36.4 2.8 41.4 25.0 77 93 A A H > S+ 0 0 54 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.892 104.4 47.9 -59.1 -39.6 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 -18,-0.2 5,-0.2 0.951 110.5 51.2 -66.7 -44.4 3.1 46.3 27.2 79 95 A I H X S+ 0 0 7 -4,-1.7 4,-2.5 2,-0.2 5,-0.3 0.920 111.2 49.0 -52.9 -45.8 -0.4 45.2 25.7 80 96 A R H X S+ 0 0 210 -4,-2.9 4,-2.0 1,-0.2 -1,-0.2 0.919 110.0 53.4 -63.2 -38.0 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 55 -4,-1.9 4,-0.9 -5,-0.3 -2,-0.2 0.948 113.7 38.4 -63.6 -44.9 -0.2 46.8 30.8 82 98 A M H >X S+ 0 0 0 -4,-2.3 4,-2.4 2,-0.2 3,-1.0 0.936 112.4 57.7 -77.2 -38.9 -2.5 49.1 28.7 83 99 A L H 3X S+ 0 0 31 -4,-2.5 4,-2.3 1,-0.3 -1,-0.2 0.921 104.9 52.9 -51.6 -41.2 -5.3 46.6 28.7 84 100 A G H 3X S+ 0 0 20 -4,-2.0 4,-2.2 -5,-0.3 -1,-0.3 0.762 105.8 52.8 -70.1 -25.9 -5.2 46.7 32.5 85 101 A L H < + 0 0 2 -4,-2.5 3,-1.1 -5,-0.4 -1,-0.2 -0.729 64.1 173.0-133.9 82.9 -15.3 55.1 36.9 94 110 A P T 3 S+ 0 0 67 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.736 78.5 52.9 -63.4 -19.0 -18.0 53.3 34.9 95 111 A D T 3 S+ 0 0 121 2,-0.1 2,-0.2 -77,-0.0 -5,-0.1 0.536 83.3 108.0-101.2 3.5 -19.7 56.5 33.6 96 112 A A < - 0 0 5 -3,-1.1 2,-0.4 -7,-0.2 -78,-0.3 -0.452 69.1-127.5 -79.9 140.8 -16.7 58.2 32.2 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.1 99,-0.3 2,-0.3 -0.777 28.8-143.3 -85.4 138.6 -16.2 58.6 28.5 98 114 A L E -cd 19 125A 2 26,-2.2 28,-2.4 -2,-0.4 29,-0.4 -0.743 19.7-178.6-105.4 151.0 -12.7 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.1 -78,-1.9 -2,-0.3 2,-0.3 -0.950 9.1-167.6-139.8 153.0 -10.4 58.6 24.8 100 116 A A E +cd 21 128A 0 27,-1.5 29,-1.7 -2,-0.3 2,-0.3 -0.937 8.9 174.1-141.6 161.7 -6.9 57.1 23.9 101 117 A G E -cd 22 129A 0 -80,-1.3 -78,-2.3 -2,-0.3 2,-0.3 -0.987 3.1-176.8-161.2 162.6 -3.8 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.8 29,-2.4 -2,-0.3 2,-0.4 -0.978 15.4-140.9-165.4 155.5 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 14 -80,-2.1 3,-1.9 -2,-0.3 29,-0.2 -0.976 64.3 -42.3-123.8 132.1 2.8 57.7 19.3 104 120 A S T >> S+ 0 0 9 27,-2.3 4,-1.8 -2,-0.4 3,-1.3 -0.387 140.3 10.4 59.2-119.6 5.1 55.4 17.2 105 121 A L H 3> S+ 0 0 0 1,-0.3 4,-3.1 2,-0.2 -1,-0.3 0.906 133.5 55.8 -58.2 -43.4 5.4 52.2 19.3 106 122 A G H <> S+ 0 0 0 -3,-1.9 4,-2.3 -82,-0.7 -1,-0.3 0.720 103.0 54.3 -63.2 -21.0 2.5 53.6 21.6 107 123 A A H <> S+ 0 0 0 -3,-1.3 4,-2.7 2,-0.2 -1,-0.2 0.906 112.4 43.4 -75.1 -40.3 0.3 53.9 18.4 108 124 A A H X S+ 0 0 2 -4,-1.8 4,-2.5 2,-0.2 -2,-0.2 0.935 116.3 48.7 -67.9 -37.8 1.0 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-3.1 4,-2.7 -36,-0.2 5,-0.2 0.928 110.7 50.0 -66.9 -40.3 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 5,-0.2 0.940 113.3 46.6 -66.3 -43.2 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 2 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.920 113.0 48.4 -64.7 -41.1 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.5 4,-1.7 -40,-0.2 -2,-0.2 0.919 113.2 48.1 -66.7 -40.4 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.4 2,-0.2 -1,-0.2 0.924 113.2 45.9 -60.3 -48.0 -4.8 47.0 23.2 114 130 A I H < S+ 0 0 0 -4,-2.1 3,-0.4 1,-0.2 -2,-0.2 0.910 109.5 55.4 -69.3 -39.5 -8.0 48.2 21.6 115 131 A E H < S+ 0 0 67 -4,-2.4 -1,-0.2 -5,-0.2 -2,-0.2 0.884 116.0 37.7 -59.1 -38.5 -8.1 45.2 19.3 116 132 A D H < S+ 0 0 73 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.573 94.4 111.9 -86.9 -14.3 -7.9 42.8 22.3 117 133 A L S < S- 0 0 4 -4,-1.4 2,-0.2 -3,-0.4 -3,-0.0 -0.184 81.1 -91.0 -58.7 151.5 -10.1 44.8 24.7 118 134 A D >> - 0 0 98 1,-0.1 4,-2.7 2,-0.1 3,-2.2 -0.416 37.7-123.5 -64.0 129.8 -13.5 43.6 25.9 119 135 A S H 3> S+ 0 0 56 1,-0.3 4,-2.1 -2,-0.2 -1,-0.1 0.773 107.5 58.2 -40.2 -40.8 -16.1 45.0 23.5 120 136 A A H 34 S+ 0 0 58 2,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.707 113.0 39.7 -74.2 -17.0 -18.1 46.8 26.2 121 137 A I H X4 S+ 0 0 10 -3,-2.2 3,-1.4 2,-0.1 4,-0.4 0.802 112.2 56.4 -92.4 -38.3 -15.0 48.9 27.3 122 138 A R H >< S+ 0 0 30 -4,-2.7 3,-2.3 1,-0.3 -2,-0.2 0.939 103.2 55.6 -55.6 -45.4 -13.8 49.4 23.7 123 139 A D T 3< S+ 0 0 89 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.1 0.564 98.0 63.8 -66.1 -12.9 -17.2 50.9 22.9 124 140 A K T < S+ 0 0 55 -3,-1.4 -26,-2.2 -5,-0.1 2,-1.1 0.500 78.0 95.4 -84.5 -10.8 -16.7 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-2.3 -26,-0.2 -4,-0.4 3,-0.1 -0.708 56.8-170.8 -85.1 102.2 -13.7 54.9 23.8 126 142 A A E - 0 0 4 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.622 65.2 -2.8 -72.8 -12.5 -15.2 57.8 22.0 127 143 A G E - 0 0 0 -29,-0.4 -27,-1.5 2,-0.0 2,-0.3 -0.877 57.5-161.0-173.9 141.7 -12.1 58.7 19.9 128 144 A T E -de 100 151A 0 22,-2.8 24,-2.1 -2,-0.3 2,-0.4 -0.987 6.9-159.6-130.3 139.8 -8.5 57.5 19.4 129 145 A V E -de 101 152A 0 -29,-1.7 -27,-1.8 -2,-0.3 2,-0.4 -0.977 4.9-169.0-123.6 133.4 -5.6 59.4 17.8 130 146 A L E -de 102 153A 0 22,-2.7 24,-3.1 -2,-0.4 2,-0.4 -0.986 3.9-162.0-124.8 130.3 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.4 -27,-2.3 -2,-0.4 3,-0.2 -0.939 77.5 -5.3-112.7 129.9 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-3.0 2,-0.8 -2,-0.4 -1,-0.2 0.945 84.1-156.9 52.1 51.8 3.3 58.0 13.2 133 149 A Y > - 0 0 0 21,-0.3 3,-2.2 -3,-0.3 4,-0.2 -0.480 11.1-157.7 -70.3 106.0 1.4 54.7 13.4 134 150 A T T 3 S+ 0 0 4 -2,-0.8 4,-0.2 -30,-0.5 3,-0.2 0.720 92.9 49.3 -60.3 -22.7 3.9 51.9 12.6 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.010 77.8 113.5-102.9 26.7 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 36 -3,-2.2 5,-2.2 25,-0.5 6,-0.3 0.977 82.3 35.9 -64.6 -57.4 -0.6 52.1 9.2 137 153 A L T >45S+ 0 0 77 25,-0.7 3,-1.6 24,-0.3 -1,-0.2 0.949 119.2 51.4 -61.3 -44.8 0.0 50.3 5.9 138 154 A Q T 345S+ 0 0 84 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.874 120.1 34.4 -62.8 -37.7 -0.4 46.9 7.5 139 155 A N T ><5S- 0 0 53 -4,-2.6 3,-1.9 3,-0.1 -1,-0.3 0.182 108.0-122.2-101.4 13.1 -3.7 47.8 9.1 140 156 A R T < 5S- 0 0 182 -3,-1.6 -3,-0.2 -4,-0.3 -4,-0.1 0.800 71.2 -54.1 49.8 39.9 -4.8 50.1 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.6 -2,-0.2 -31,-0.1 -0.946 49.7-103.2-100.2 127.8 -7.4 50.0 14.5 144 160 A P T 3 S+ 0 0 33 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.332 100.6 7.2 -59.7 136.1 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 106 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.589 106.6 109.4 65.9 24.3 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 3 -3,-1.6 -3,-0.4 -23,-0.0 -1,-0.2 -0.982 76.3-102.3-136.0 130.9 -12.8 49.8 16.0 147 163 A P > - 0 0 46 0, 0.0 3,-1.4 0, 0.0 4,-0.4 -0.170 20.1-135.5 -50.2 134.0 -15.0 52.2 14.0 148 164 A A G > S+ 0 0 53 1,-0.2 3,-1.2 2,-0.2 -2,-0.0 0.848 103.3 61.8 -59.3 -33.5 -13.2 54.4 11.3 149 165 A D G 3 S+ 0 0 108 1,-0.2 -1,-0.2 -22,-0.0 -3,-0.0 0.638 103.9 48.6 -69.9 -12.3 -15.1 57.5 12.3 150 166 A R G < S+ 0 0 56 -3,-1.4 -22,-2.8 -23,-0.1 2,-0.4 0.450 100.0 79.4-102.8 1.3 -13.6 57.3 15.9 151 167 A T E < -e 128 0A 16 -3,-1.2 2,-0.4 -4,-0.4 -22,-0.2 -0.851 53.2-175.9-109.1 136.4 -10.0 56.9 14.7 152 168 A K E -e 129 0A 80 -24,-2.1 -22,-2.7 -2,-0.4 2,-0.5 -0.996 7.2-164.6-135.8 134.2 -7.7 59.7 13.5 153 169 A V E -e 130 0A 39 -2,-0.4 2,-0.7 -24,-0.2 -22,-0.2 -0.947 8.7-159.5-119.6 132.2 -4.2 59.0 12.2 154 170 A F E +e 131 0A 21 -24,-3.1 -22,-3.0 -2,-0.5 2,-0.5 -0.958 23.0 163.9-112.4 107.6 -1.5 61.6 11.7 155 171 A b - 0 0 46 -2,-0.7 2,-0.2 -24,-0.2 3,-0.1 -0.977 26.0-145.4-127.1 114.1 1.0 60.2 9.3 156 172 A N > - 0 0 48 -2,-0.5 3,-2.1 15,-0.2 6,-0.2 -0.522 29.7 -96.8 -77.6 146.8 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 143 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.410 115.0 23.4 -59.5 131.7 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.4 -3,-0.1 14,-0.3 0.505 81.3 130.7 86.5 3.5 8.0 60.8 4.5 159 175 A D X> - 0 0 2 -3,-2.1 3,-2.1 12,-0.2 4,-0.7 -0.746 44.3-162.4 -85.5 96.4 7.4 59.2 7.8 160 176 A L G >4>S+ 0 0 61 -2,-1.4 5,-2.1 1,-0.3 3,-1.0 0.805 81.9 68.0 -50.8 -30.2 8.6 55.7 6.7 161 177 A V G >45S+ 0 0 4 6,-0.4 3,-0.6 1,-0.2 -25,-0.5 0.759 97.8 54.8 -65.0 -20.5 6.9 53.9 9.7 162 178 A b G <45S+ 0 0 7 -3,-2.1 -25,-0.7 1,-0.2 -1,-0.2 0.753 106.1 52.9 -80.0 -20.7 3.5 54.9 8.0 163 179 A T G <<5S- 0 0 100 -3,-1.0 -1,-0.2 -4,-0.7 -2,-0.2 0.001 131.0 -80.5-115.7 34.0 4.5 53.2 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.6 -3,-0.2 1,-0.3 2,-0.2 0.511 96.0 104.1 88.6 6.4 5.4 49.8 6.0 165 181 A S < - 0 0 38 -5,-2.1 -1,-0.3 -6,-0.1 -2,-0.0 -0.535 60.4-144.6-111.0 176.8 9.0 50.4 7.3 166 182 A L + 0 0 84 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.046 58.4 122.7-124.8 23.6 10.7 50.8 10.6 167 183 A I - 0 0 104 1,-0.0 2,-0.7 -7,-0.0 -6,-0.4 -0.727 58.5-138.0 -83.7 132.6 13.3 53.4 9.6 168 184 A V + 0 0 83 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.843 31.7 172.6 -92.2 111.2 13.0 56.6 11.7 169 185 A A > - 0 0 30 -2,-0.7 3,-1.2 -11,-0.1 4,-0.4 -0.695 49.2 -89.5-106.6 173.3 13.4 59.6 9.3 170 186 A A G > S+ 0 0 77 -2,-0.2 3,-2.8 1,-0.2 4,-0.2 0.899 119.7 63.4 -52.7 -52.3 12.9 63.3 10.3 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.5 0, 0.0 -1,-0.2 0.751 93.9 67.0 -49.1 -23.3 9.0 63.5 9.5 172 188 A H G < S+ 0 0 4 -3,-1.2 -2,-0.2 1,-0.3 3,-0.2 0.738 101.2 46.2 -68.7 -24.9 8.6 60.9 12.3 173 189 A L G < S+ 0 0 118 -3,-2.8 3,-0.3 -4,-0.4 -1,-0.3 0.212 94.5 85.2 -95.5 11.2 9.7 63.5 14.9 174 190 A A < + 0 0 53 -3,-1.5 4,-0.2 1,-0.2 -1,-0.2 -0.330 49.1 104.3-116.7 48.8 7.5 66.3 13.5 175 191 A Y > + 0 0 0 -2,-0.2 4,-2.5 -3,-0.2 5,-0.2 0.382 42.6 105.5-107.6 6.0 4.2 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 0.921 81.8 50.9 -49.6 -52.5 4.4 68.7 17.7 177 193 A P H >> S+ 0 0 79 0, 0.0 4,-1.6 0, 0.0 3,-0.6 0.938 111.2 48.2 -53.5 -49.5 1.9 70.9 15.7 178 194 A D H 34>S+ 0 0 31 1,-0.3 5,-2.0 2,-0.2 3,-0.4 0.916 109.6 50.8 -57.5 -47.2 -0.6 68.1 15.5 179 195 A A H 3<5S+ 0 0 0 -4,-2.5 -1,-0.3 1,-0.2 -3,-0.2 0.754 112.5 50.5 -64.0 -23.3 -0.4 67.3 19.2 180 196 A R H <<5S- 0 0 142 -4,-1.4 -1,-0.2 -3,-0.6 -2,-0.2 0.764 130.5 -0.3 -86.0 -28.5 -1.0 71.0 19.8 181 197 A G T X5S+ 0 0 29 -4,-1.6 4,-2.4 -3,-0.4 5,-0.2 0.607 124.8 38.6-123.2 -81.5 -4.1 71.6 17.7 182 198 A P H >5S+ 0 0 52 0, 0.0 4,-2.4 0, 0.0 -3,-0.2 0.788 112.9 50.7 -51.6 -48.1 -5.8 68.9 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-3.2 0, 0.0 5,-0.3 0.941 114.8 55.5 -56.2 -42.0 -7.0 67.6 21.1 185 201 A E H X S+ 0 0 118 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.918 108.4 44.9 -54.5 -47.6 -9.6 69.1 18.7 186 202 A F H X S+ 0 0 22 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.952 115.8 48.2 -60.7 -50.3 -10.7 65.7 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.1 2,-0.2 -2,-0.2 0.921 112.0 47.0 -58.2 -45.4 -10.8 64.2 20.9 188 204 A I H X S+ 0 0 24 -4,-3.2 4,-2.7 1,-0.2 -1,-0.2 0.906 113.7 50.9 -64.5 -37.2 -12.8 67.1 22.4 189 205 A E H X S+ 0 0 96 -4,-2.0 4,-2.4 -5,-0.3 -1,-0.2 0.894 110.1 47.1 -69.5 -40.8 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 44 -4,-2.5 4,-1.2 2,-0.2 -1,-0.2 0.881 113.7 49.2 -70.8 -34.0 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 2 -4,-2.1 4,-3.3 -5,-0.2 3,-0.7 0.960 112.3 46.6 -70.2 -46.2 -16.3 63.4 23.5 192 208 A R H 3< S+ 0 0 119 -4,-2.7 -2,-0.2 1,-0.2 -1,-0.2 0.880 103.8 64.7 -66.0 -33.9 -18.8 66.3 23.0 193 209 A A H 3< S+ 0 0 77 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.853 122.2 19.4 -54.6 -38.2 -20.6 64.2 20.3 194 210 A V H << S- 0 0 81 -4,-1.2 -2,-0.2 -3,-0.7 -1,-0.2 0.797 113.6-127.6 -98.6 -27.1 -21.5 61.6 22.8 195 211 A R < - 0 0 162 -4,-3.3 2,-0.5 -5,-0.2 -3,-0.1 -0.153 18.4 -93.8 104.1 -27.0 -21.1 63.9 26.0 196 212 A G 0 0 11 -5,-0.1 -99,-0.3 1,-0.1 -180,-0.0 -0.884 360.0 360.0 124.6-115.3 -18.9 63.1 29.3 197 213 A S 0 0 110 -2,-0.5 -1,-0.1 -101,-0.1 -101,-0.1 0.308 360.0 360.0-156.8 360.0 -20.7 61.5 32.4