==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 28-NOV-95 1XZI . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR A.NICOLAS,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8360.0 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 . 26 13.2 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 . 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 1 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 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 0 188 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 106.7 5.1 67.1 33.2 2 18 A T + 0 0 41 1,-0.1 30,-2.3 30,-0.1 29,-2.2 0.424 360.0 66.4 -85.0 -3.6 6.0 63.9 31.4 3 19 A T + 0 0 47 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.983 56.4 164.7-123.0 119.8 4.5 61.7 34.1 4 20 A R + 0 0 47 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.992 11.4 167.0-135.3 125.0 0.8 61.6 34.7 5 21 A D B > +A 55 0A 47 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.230 23.5 143.2-128.4 46.7 -1.0 58.9 36.7 6 22 A D H > S+ 0 0 35 48,-2.2 4,-1.6 1,-0.2 49,-0.2 0.805 72.9 47.8 -59.3 -37.0 -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 0.941 114.8 44.0 -70.6 -48.9 -6.4 57.3 36.9 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.900 123.2 37.6 -62.6 -40.2 -4.2 55.3 39.3 9 25 A N H < S+ 0 0 123 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.720 96.1 109.6 -83.7 -23.2 -4.0 58.2 41.9 10 26 A G S < S- 0 0 13 -4,-1.6 2,-0.5 -5,-0.3 5,-0.1 -0.176 72.4-115.2 -61.9 146.2 -7.6 59.3 41.4 11 27 A N > - 0 0 111 3,-0.2 3,-2.0 1,-0.1 -1,-0.1 -0.677 13.2-148.9 -80.5 122.0 -10.4 58.9 44.0 12 28 A S G > S+ 0 0 78 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.704 98.3 63.9 -63.2 -21.0 -13.2 56.7 42.7 13 29 A A G 3 S+ 0 0 97 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.715 111.6 36.4 -74.2 -19.5 -15.6 58.7 44.7 14 30 A S G < S+ 0 0 79 -3,-2.0 -1,-0.3 2,-0.0 -3,-0.2 -0.400 84.2 176.7-130.5 59.4 -14.7 61.7 42.6 15 31 A a < - 0 0 43 -3,-0.7 -3,-0.1 77,-0.1 2,-0.1 -0.306 29.3-120.5 -63.7 142.8 -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 -0.367 17.4-124.8 -75.8 163.0 -13.6 62.7 36.2 17 33 A D S S+ 0 0 90 34,-0.8 80,-2.7 33,-0.2 2,-0.4 0.716 95.9 39.4 -80.2 -24.7 -16.0 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.5 35,-2.4 78,-0.2 2,-0.5 -0.995 65.5-166.7-131.3 133.6 -13.3 61.9 30.7 19 35 A I E -bc 53 98A 0 78,-2.2 80,-1.9 -2,-0.4 2,-0.5 -0.985 6.2-163.3-123.7 122.6 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.8 -2,-0.5 2,-0.5 -0.920 2.4-168.4-108.8 122.7 -7.5 59.9 28.5 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.5 -2,-0.5 2,-0.4 -0.954 12.2-175.9-114.8 122.0 -5.0 57.0 28.3 22 38 A Y E -bc 56 101A 0 33,-2.0 35,-1.9 -2,-0.5 2,-0.5 -0.950 18.6-154.0-126.6 138.6 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.9 -2,-0.4 9,-0.1 -0.931 22.3-138.3-111.6 126.2 1.2 55.5 25.2 24 40 A R - 0 0 2 -2,-0.5 82,-0.4 7,-0.4 9,-0.1 -0.131 22.0 -98.1 -76.0 171.2 4.5 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.2 -0.231 57.4 -58.3 -83.6 176.6 6.9 56.7 21.6 26 42 A S T 3 S- 0 0 23 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.266 118.6 -1.1 -59.7 134.5 10.1 54.7 21.6 27 43 A T T 3 S+ 0 0 110 36,-2.9 -1,-0.3 35,-0.2 37,-0.1 0.536 96.0 143.8 65.2 8.9 12.8 55.8 24.1 28 44 A E < - 0 0 33 -3,-1.6 -1,-0.2 35,-0.2 2,-0.1 -0.393 46.2-110.2 -78.9 160.7 10.7 58.6 25.4 29 45 A T S > S- 0 0 92 -3,-0.1 4,-2.0 -2,-0.1 3,-0.5 -0.395 70.5 -1.5 -92.9 165.7 10.6 59.7 29.1 30 46 A G T 4 S- 0 0 29 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.310 105.0 -68.3 58.6-144.8 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.2 26,-0.8 2,-0.1 -7,-0.4 0.322 132.9 49.1-121.7 4.5 4.8 57.9 30.7 32 48 A L T > S- 0 0 1 -30,-2.3 4,-1.5 -3,-0.5 3,-0.4 0.592 81.8-174.6-114.0 -20.3 3.7 60.7 28.4 33 49 A G T < - 0 0 3 -4,-2.0 -1,-0.1 -31,-0.6 -2,-0.1 -0.193 53.9 -30.6 61.5-145.8 6.9 61.3 26.4 34 50 A T T 4 S+ 0 0 90 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.838 136.9 30.1 -81.4 -37.1 7.1 64.2 23.9 35 51 A L T >> S+ 0 0 12 -3,-0.4 4,-1.7 2,-0.1 3,-0.5 0.770 101.4 76.2 -94.9 -31.4 3.6 64.7 22.6 36 52 A G H 3X S+ 0 0 0 -4,-1.5 4,-2.9 1,-0.2 5,-0.2 0.864 90.2 55.1 -50.3 -47.6 1.4 63.6 25.5 37 53 A P H 3> S+ 0 0 35 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.888 107.4 50.9 -58.0 -37.6 1.9 66.8 27.6 38 54 A S H <> S+ 0 0 35 -3,-0.5 4,-1.3 -4,-0.3 -2,-0.2 0.894 112.5 45.3 -65.3 -42.5 0.7 69.0 24.8 39 55 A I H X S+ 0 0 0 -4,-1.7 4,-1.9 1,-0.2 3,-0.3 0.954 111.9 54.4 -66.4 -45.0 -2.4 67.0 24.3 40 56 A A H X S+ 0 0 2 -4,-2.9 4,-2.4 1,-0.2 -2,-0.2 0.894 104.9 50.4 -56.6 -48.3 -3.0 66.9 28.0 41 57 A S H X S+ 0 0 58 -4,-2.4 4,-1.7 1,-0.2 -1,-0.2 0.869 111.1 49.8 -62.2 -34.4 -2.9 70.6 28.6 42 58 A N H X S+ 0 0 57 -4,-1.3 4,-1.6 -3,-0.3 -1,-0.2 0.842 109.8 50.3 -72.7 -32.0 -5.4 71.2 25.8 43 59 A L H X S+ 0 0 0 -4,-1.9 4,-2.5 2,-0.2 5,-0.4 0.898 109.1 52.7 -70.1 -40.8 -7.8 68.6 27.2 44 60 A E H X S+ 0 0 48 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.880 106.7 53.4 -62.2 -36.1 -7.5 70.2 30.6 45 61 A S H < S+ 0 0 101 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.904 113.1 43.4 -65.5 -39.3 -8.5 73.6 29.1 46 62 A A H < S+ 0 0 34 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.867 130.1 20.5 -74.7 -41.5 -11.6 72.1 27.5 47 63 A F H < S- 0 0 48 -4,-2.5 -3,-0.2 1,-0.2 -2,-0.2 0.497 108.5-114.2-107.2 -9.2 -12.9 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.1 4,-0.9 -5,-0.4 3,-0.9 0.065 35.6 -77.2 90.4 158.9 -11.2 71.6 33.3 49 65 A K T 34 S+ 0 0 148 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.827 134.1 39.5 -63.9 -34.8 -8.6 70.0 35.6 50 66 A D T 34 S+ 0 0 127 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.484 107.5 67.8 -92.6 0.4 -11.1 68.0 37.6 51 67 A G T <4 S+ 0 0 14 -3,-0.9 -33,-1.5 -35,-0.2 -34,-0.8 0.672 104.1 37.5 -90.4 -16.8 -13.1 67.2 34.4 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.2 -33,-0.2 -0.995 63.9-151.6-141.1 136.8 -10.4 65.0 32.8 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-3.0 -2,-0.4 2,-0.5 -0.944 12.9-153.9-107.4 127.5 -7.9 62.5 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 16.9 177.6-101.9 126.8 -4.6 62.1 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.8 -33,-2.0 -2,-0.5 -50,-0.2 -0.956 12.6-157.9-135.4 115.6 -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 -0.470 29.8-109.0 -86.2 161.4 0.2 57.6 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.819 60.3 141.8 -93.0 104.4 1.0 53.9 30.1 58 74 A G > + 0 0 11 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.174 29.7 71.6-110.7-128.3 4.0 53.2 32.4 59 75 A G T 3 S+ 0 0 53 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.277 117.0 5.5 54.7-117.5 4.8 50.1 34.4 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.2 -2,-0.1 -1,-0.3 0.568 107.4 96.8 -73.9 -15.8 5.8 47.3 32.1 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 13,-0.0 -0.702 42.7 166.4 -80.8 98.5 5.8 49.5 29.0 62 78 A R - 0 0 140 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.375 43.3-130.4 -92.2 0.7 9.4 50.4 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.5 0.871 35.4-173.5 49.3 48.2 9.1 51.8 25.1 64 80 A T > - 0 0 69 -38,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.607 24.8-138.9 -77.3 121.7 12.1 49.7 24.0 65 81 A L G > S+ 0 0 98 -2,-0.5 3,-1.9 1,-0.3 4,-0.2 0.860 99.6 58.8 -46.5 -47.1 13.0 50.6 20.4 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.756 89.3 72.1 -58.1 -28.4 13.7 46.9 19.5 67 83 A D G X S+ 0 0 41 -3,-1.6 3,-1.3 1,-0.3 -1,-0.3 0.611 76.2 80.7 -66.1 -11.1 10.1 45.9 20.4 68 84 A N G < S+ 0 0 18 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.747 88.7 57.6 -63.6 -23.2 8.9 47.6 17.2 69 85 A A G < S+ 0 0 78 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.559 82.5 105.2 -85.8 -9.7 10.0 44.5 15.4 70 86 A L S X S- 0 0 67 -3,-1.3 3,-2.1 -4,-0.2 5,-0.1 -0.308 91.5 -94.8 -68.7 156.5 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.825 124.1 35.5 -40.1 -48.0 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 79 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.465 117.7-104.2 -94.3 4.9 2.3 43.3 17.1 73 89 A G S < S+ 0 0 0 -3,-2.1 2,-0.3 1,-0.2 36,-0.2 0.536 98.7 40.4 87.7 5.0 4.7 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 -0.934 96.4 -72.7-165.5 177.5 5.3 46.1 20.8 75 91 A S > - 0 0 21 -2,-0.3 4,-1.6 1,-0.1 5,-0.1 -0.434 30.9-123.7 -84.1 161.1 5.7 43.5 23.6 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.3 2,-0.2 5,-0.1 0.864 113.5 57.6 -67.0 -36.8 3.1 41.3 25.1 77 93 A A H > S+ 0 0 36 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.886 105.4 49.5 -60.6 -41.7 3.9 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.881 109.5 50.4 -66.1 -40.6 3.2 46.3 27.3 79 95 A I H X S+ 0 0 8 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.923 109.2 52.8 -63.1 -42.5 -0.2 45.3 25.8 80 96 A R H X S+ 0 0 150 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.910 108.4 51.4 -58.9 -40.7 -1.0 43.6 29.1 81 97 A E H X S+ 0 0 47 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.936 112.7 43.0 -63.7 -47.2 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.890 112.3 53.3 -69.2 -38.7 -2.4 49.1 28.7 83 99 A L H X S+ 0 0 29 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.914 107.0 54.4 -59.4 -41.3 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 21 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.854 106.5 50.8 -61.4 -36.3 -5.0 46.7 32.6 85 101 A L H X S+ 0 0 0 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.907 109.2 49.1 -69.7 -41.5 -5.4 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.901 113.3 49.2 -62.4 -41.3 -8.5 50.4 30.4 87 103 A Q H X S+ 0 0 85 -4,-2.4 4,-1.9 2,-0.2 5,-0.2 0.909 109.9 50.4 -64.7 -41.1 -9.9 47.8 32.8 88 104 A Q H X S+ 0 0 77 -4,-2.3 4,-2.8 1,-0.2 5,-0.3 0.888 110.6 50.0 -62.6 -40.0 -9.0 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 7,-0.2 0.918 109.7 51.0 -64.4 -43.8 -10.8 52.9 34.2 90 106 A N H < S+ 0 0 43 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.830 118.2 37.0 -63.4 -36.1 -13.9 50.8 33.5 91 107 A T H < S+ 0 0 104 -4,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.887 120.3 44.7 -86.1 -40.3 -14.2 49.5 37.0 92 108 A K H < S+ 0 0 52 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.893 131.5 19.7 -70.1 -39.5 -13.0 52.7 38.9 93 109 A a >< + 0 0 5 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 -0.606 65.9 173.9-135.9 79.0 -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 -2,-0.1 0.778 80.8 47.9 -52.4 -37.6 -18.0 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 0.430 85.2 111.2 -89.5 1.7 -19.6 56.4 33.7 96 112 A A < - 0 0 7 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.453 66.2-129.1 -78.2 147.8 -16.5 58.1 32.3 97 113 A T E -c 18 0A 17 -80,-2.7 -78,-2.2 -2,-0.1 2,-0.3 -0.819 28.6-143.2 -91.4 134.5 -16.1 58.5 28.5 98 114 A L E -cd 19 125A 1 26,-2.1 28,-2.4 -2,-0.4 29,-0.5 -0.694 20.3-179.5-101.3 155.4 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-1.9 -78,-2.1 -2,-0.3 2,-0.3 -0.963 9.7-169.3-145.2 150.9 -10.3 58.6 24.8 100 116 A A E +cd 21 128A 0 27,-2.1 29,-1.9 -2,-0.3 2,-0.3 -0.903 10.2 171.6-141.1 169.2 -6.9 57.2 23.8 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.2 -2,-0.3 2,-0.3 -0.975 5.3-173.1-170.6 161.9 -3.8 57.9 21.8 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.978 14.4-141.7-163.1 152.5 -0.3 56.8 21.1 103 119 A H E > - d 0 131A 10 -80,-1.9 3,-2.1 -2,-0.3 29,-0.2 -0.976 65.2 -40.2-122.4 131.2 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 5 27,-2.6 4,-1.6 -2,-0.4 3,-1.3 -0.319 138.8 8.0 59.6-121.9 5.0 55.5 17.2 105 121 A Q H 3> S+ 0 0 1 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.894 133.0 58.8 -56.9 -36.4 5.5 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.1 4,-2.2 -82,-0.4 -1,-0.3 0.754 100.4 54.7 -62.8 -27.3 2.7 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.3 4,-2.5 24,-0.2 -1,-0.2 0.894 109.6 46.3 -73.6 -38.1 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.908 113.2 51.2 -65.3 -42.5 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 -36,-0.2 5,-0.2 0.915 110.0 48.3 -60.2 -45.8 0.4 49.5 21.4 110 126 A A H X S+ 0 0 0 -4,-2.2 4,-2.6 1,-0.2 5,-0.2 0.942 113.4 47.8 -62.5 -43.3 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.909 113.7 46.3 -63.9 -44.4 -4.1 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 0.922 114.3 47.8 -65.0 -42.6 -3.1 46.2 19.7 113 129 A S H X S+ 0 0 0 -4,-2.6 4,-1.4 1,-0.2 -2,-0.2 0.933 112.7 47.9 -63.6 -46.8 -4.7 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 -2,-0.2 0.878 109.3 54.0 -63.5 -37.7 -7.9 48.2 21.6 115 131 A E H < S+ 0 0 70 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.902 114.4 40.9 -63.2 -39.9 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 75 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.623 92.0 109.4 -82.9 -18.5 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.4 2,-0.1 -3,-0.2 -3,-0.0 -0.197 82.8 -96.3 -61.6 147.3 -10.1 44.7 24.7 118 134 A D >> - 0 0 88 1,-0.1 4,-2.5 4,-0.0 3,-1.4 -0.499 37.0-121.3 -64.8 137.2 -13.6 43.4 25.6 119 135 A S H 3> S+ 0 0 66 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.771 108.3 63.4 -51.2 -34.0 -16.1 45.1 23.3 120 136 A A H 34 S+ 0 0 69 2,-0.2 -1,-0.3 1,-0.2 4,-0.1 0.848 112.4 35.4 -63.9 -33.8 -18.0 46.6 26.2 121 137 A I H X4 S+ 0 0 7 -3,-1.4 3,-2.0 2,-0.2 4,-0.4 0.887 115.2 55.3 -84.3 -43.8 -15.0 48.7 27.3 122 138 A R H >< S+ 0 0 27 -4,-2.5 3,-2.0 1,-0.3 -2,-0.2 0.900 101.3 59.6 -54.4 -41.0 -13.7 49.3 23.7 123 139 A D T 3< S+ 0 0 99 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.623 96.4 63.5 -65.8 -11.8 -17.1 50.7 22.8 124 140 A K T < S+ 0 0 62 -3,-2.0 -26,-2.1 -5,-0.1 2,-1.1 0.537 76.0 96.2 -86.8 -12.4 -16.6 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.4 3,-0.1 -0.725 56.0-171.8 -82.1 100.7 -13.5 54.9 23.8 126 142 A A E + 0 0 4 -28,-2.4 2,-0.3 -2,-1.1 -1,-0.2 0.688 65.5 0.5 -67.2 -23.7 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.1 -3,-0.1 2,-0.4 -0.945 57.2-162.0-166.2 145.9 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.4 24,-2.0 -2,-0.3 2,-0.4 -1.000 7.3-158.4-135.2 134.0 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.7 -2,-0.4 2,-0.4 -0.936 7.2-168.9-114.1 136.5 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.4 24,-3.0 -2,-0.4 2,-0.4 -0.989 1.6-167.0-126.5 127.2 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.6 -2,-0.4 -24,-0.2 -0.939 76.7 -1.2-111.8 140.7 0.7 59.6 15.4 132 148 A G S S- 0 0 0 22,-2.2 2,-0.6 -2,-0.4 -1,-0.2 0.911 85.2-156.2 47.5 47.6 3.4 57.9 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.2 -0.408 10.0-160.2 -61.8 103.8 1.3 54.8 13.4 134 150 A T T 3 S+ 0 0 4 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.616 90.9 46.6 -64.2 -17.3 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 47 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.107 78.1 116.4-110.7 21.8 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.5 25,-0.4 6,-0.2 0.896 80.9 37.1 -56.0 -48.8 -0.6 52.1 9.3 137 153 A L T >45S+ 0 0 81 24,-0.4 3,-1.4 -4,-0.2 -1,-0.2 0.960 117.4 51.3 -70.8 -47.3 0.0 50.2 6.0 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.841 118.7 36.6 -59.9 -36.3 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 53 -4,-2.6 3,-1.3 3,-0.1 -1,-0.3 0.293 109.4-120.1-100.0 8.1 -3.8 47.7 9.1 140 156 A R T < 5S- 0 0 186 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.840 71.6 -55.3 55.5 38.6 -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 -0.982 47.2-105.5-109.3 122.7 -7.5 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 -0.256 99.5 6.3 -53.7 135.3 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 109 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.526 109.3 105.7 70.0 11.8 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -35,-0.0 -1,-0.2 -0.964 76.9-103.3-126.0 135.5 -12.8 49.8 16.1 147 163 A P > - 0 0 42 0, 0.0 3,-1.2 0, 0.0 4,-0.1 -0.258 16.0-136.3 -61.0 139.6 -14.8 52.3 13.9 148 164 A A G > S+ 0 0 50 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.823 102.2 62.9 -62.0 -32.0 -13.0 54.4 11.4 149 165 A D G 3 S+ 0 0 105 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.720 104.1 47.2 -70.7 -17.3 -15.1 57.5 12.4 150 166 A R G < S+ 0 0 67 -3,-1.2 -22,-2.4 -23,-0.1 2,-0.4 0.317 102.1 83.1-101.8 6.8 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.905 51.5-177.1-114.9 138.7 -10.1 57.0 14.6 152 168 A K E -e 129 0A 79 -24,-2.0 -22,-2.4 -2,-0.4 2,-0.4 -0.969 8.5-164.2-134.9 122.5 -7.8 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 -0.871 6.9-161.8-109.4 134.8 -4.3 59.0 12.1 154 170 A F E +e 131 0A 18 -24,-3.0 -22,-2.2 -2,-0.4 2,-0.5 -0.957 22.2 162.9-114.8 105.4 -1.6 61.5 11.7 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.967 27.7-142.5-129.0 109.7 1.0 60.1 9.3 156 172 A N > - 0 0 48 -2,-0.5 3,-2.1 15,-0.2 2,-0.2 -0.429 27.5-101.3 -71.0 150.1 3.5 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 -0.514 114.5 24.9 -68.2 126.7 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.3 2,-1.3 -2,-0.2 -1,-0.3 0.474 82.5 127.9 96.6 -4.9 8.1 60.9 4.5 159 175 A D X - 0 0 2 -3,-2.1 3,-2.0 12,-0.2 4,-0.3 -0.793 46.7-161.1 -86.0 98.6 7.5 59.2 7.9 160 176 A L G > >S+ 0 0 65 -2,-1.3 5,-1.9 1,-0.3 3,-1.3 0.729 81.0 68.4 -54.8 -27.5 8.7 55.8 6.8 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.8 1,-0.3 -24,-0.4 0.767 94.2 59.6 -67.3 -18.9 6.9 53.9 9.6 162 178 A b G < 5S+ 0 0 6 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.633 104.0 51.0 -81.5 -14.1 3.6 54.8 8.0 163 179 A T G < 5S- 0 0 95 -3,-1.3 -1,-0.2 -4,-0.3 -2,-0.2 0.028 130.7 -79.7-113.8 30.0 4.5 53.0 4.8 164 180 A G T < 5S+ 0 0 38 -3,-0.8 -3,-0.2 1,-0.3 2,-0.2 0.452 95.0 110.8 93.6 4.7 5.6 49.6 6.1 165 181 A S < - 0 0 38 -5,-1.9 -1,-0.3 -6,-0.1 -2,-0.1 -0.527 57.9-147.6-108.4 168.6 9.1 50.4 7.3 166 182 A L + 0 0 89 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.213 59.9 120.8-117.9 14.4 10.8 50.6 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.582 59.3-136.9 -81.4 135.3 13.3 53.3 9.8 168 184 A V + 0 0 78 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.853 30.9 172.6 -96.8 110.0 13.0 56.5 11.8 169 185 A A > - 0 0 29 -2,-0.7 3,-1.8 -11,-0.1 4,-0.4 -0.652 48.1 -88.6-110.2 171.3 13.3 59.6 9.6 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.823 119.9 61.3 -49.0 -43.8 12.9 63.4 10.4 171 187 A P G > S+ 0 0 36 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.745 93.4 67.0 -59.9 -19.6 9.1 63.5 9.7 172 188 A H G < S+ 0 0 7 -3,-1.8 3,-0.2 1,-0.3 -2,-0.2 0.679 102.2 46.9 -71.4 -19.5 8.6 61.0 12.5 173 189 A L G < S+ 0 0 129 -3,-1.9 -1,-0.3 -4,-0.4 3,-0.2 0.165 95.2 81.9-107.2 18.8 9.7 63.6 15.0 174 190 A A < + 0 0 50 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.112 50.5 105.2-117.8 36.3 7.6 66.3 13.5 175 191 A Y > + 0 0 1 -3,-0.2 4,-2.3 1,-0.2 3,-0.4 0.394 45.2 107.9 -95.7 4.3 4.1 65.7 15.1 176 192 A G H > S+ 0 0 18 -3,-0.2 4,-1.5 1,-0.2 5,-0.2 0.902 78.3 47.3 -45.2 -57.9 4.4 68.7 17.5 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.841 111.4 52.2 -57.0 -36.2 1.8 70.9 15.7 178 194 A D H 4>S+ 0 0 37 -3,-0.4 5,-2.5 1,-0.2 3,-0.3 0.919 108.3 50.2 -67.3 -41.2 -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 0.782 112.2 49.0 -66.6 -28.0 -0.4 67.3 19.1 180 196 A R H <5S+ 0 0 145 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.728 130.5 2.8 -83.2 -23.5 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.4 4,-2.5 -3,-0.3 5,-0.2 0.607 124.8 32.2-127.4 -82.0 -4.1 71.4 17.7 182 198 A P H >5S+ 0 0 45 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.793 114.1 57.4 -58.0 -33.0 -5.9 68.9 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.908 115.1 58.1 -66.0 -31.5 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 125 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.924 108.3 46.3 -58.9 -44.0 -9.5 69.1 18.7 186 202 A F H X S+ 0 0 24 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.930 112.9 49.0 -62.8 -47.9 -10.6 65.7 17.3 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-1.9 2,-0.2 -2,-0.2 0.911 112.5 47.4 -59.3 -44.7 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 24 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.929 111.9 50.9 -63.9 -44.1 -12.8 67.0 22.3 189 205 A E H X S+ 0 0 99 -4,-2.2 4,-1.9 -5,-0.3 -2,-0.2 0.911 110.5 48.6 -60.7 -43.9 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 41 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.831 111.5 49.4 -67.5 -33.3 -15.6 63.1 19.7 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.6 -5,-0.2 3,-0.9 0.945 112.0 48.3 -69.5 -46.6 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 130 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.816 101.3 65.4 -64.2 -28.7 -18.8 66.2 22.9 193 209 A A H 3< S+ 0 0 80 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.848 117.2 26.2 -62.7 -33.5 -20.6 64.1 20.2 194 210 A V H << S+ 0 0 83 -3,-0.9 -2,-0.2 -4,-0.8 -1,-0.2 0.724 129.0 40.7-101.8 -26.1 -21.6 61.6 22.8 195 211 A R H < S- 0 0 97 -4,-2.6 2,-0.3 1,-0.3 -3,-0.2 0.670 86.7-154.7 -95.6 -22.7 -21.7 63.6 26.0 196 212 A G < 0 0 41 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.623 360.0 360.0 84.9-138.8 -23.3 66.8 24.7 197 213 A S 0 0 179 -2,-0.3 -1,-0.2 -4,-0.1 -5,-0.0 0.767 360.0 360.0 -94.4 360.0 -22.4 69.9 26.8