==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER SERINE ESTERASE 26-MAR-97 1AGY . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR A.NICOLAS,C.MARTINEZ,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8418.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 131 66.5 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 . 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 . 7 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 15.2 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 0 196 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -9.0 4.9 67.2 33.1 2 18 A T + 0 0 47 1,-0.1 30,-2.4 30,-0.1 29,-1.8 0.465 360.0 64.8 -88.2 -3.8 5.9 63.9 31.4 3 19 A T + 0 0 80 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.983 56.6 165.1-121.0 122.6 4.4 61.7 34.1 4 20 A R + 0 0 48 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.990 11.1 165.9-135.2 127.2 0.6 61.6 34.8 5 21 A D B > +A 55 0A 47 -2,-0.4 4,-2.5 50,-0.2 5,-0.3 -0.291 24.1 141.7-128.3 46.5 -1.0 58.9 36.8 6 22 A D H > S+ 0 0 33 48,-2.3 4,-1.0 1,-0.2 49,-0.2 0.832 73.1 48.3 -69.2 -27.9 -4.4 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.953 114.5 44.2 -75.0 -48.0 -6.4 57.4 37.0 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.905 123.4 37.3 -61.5 -39.2 -4.2 55.3 39.3 9 25 A N H < S+ 0 0 125 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.676 95.8 112.7 -85.4 -18.4 -4.1 58.2 41.9 10 26 A G S < S- 0 0 13 -4,-1.0 2,-0.5 -5,-0.3 5,-0.1 -0.204 70.4-116.5 -72.6 146.3 -7.7 59.3 41.4 11 27 A N > - 0 0 113 3,-0.2 3,-1.8 1,-0.1 -1,-0.1 -0.692 13.5-147.8 -83.2 126.8 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 71 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.689 98.7 60.1 -71.9 -15.4 -13.3 56.6 42.8 13 29 A A G 3 S+ 0 0 106 1,-0.2 -1,-0.3 80,-0.0 -2,-0.0 0.608 112.0 39.2 -84.5 -9.9 -15.9 58.8 44.7 14 30 A S G < S+ 0 0 75 -3,-1.8 -3,-0.2 2,-0.0 -1,-0.2 -0.380 85.3 176.8-135.4 52.5 -14.9 61.8 42.6 15 31 A a < - 0 0 46 -3,-0.6 2,-0.1 77,-0.1 -3,-0.1 -0.258 29.5-120.0 -54.8 141.1 -14.4 60.3 39.1 16 32 A R - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.420 15.7-128.6 -69.5 157.1 -13.6 62.6 36.2 17 33 A D S S+ 0 0 90 34,-0.7 80,-2.8 33,-0.2 2,-0.4 0.729 94.8 38.9 -77.1 -24.0 -16.1 62.6 33.3 18 34 A V E -bc 52 97A 2 33,-1.4 35,-2.4 78,-0.2 2,-0.4 -0.994 66.3-167.4-134.2 132.7 -13.4 61.9 30.7 19 35 A I E -bc 53 98A 0 78,-2.0 80,-2.2 -2,-0.4 2,-0.5 -0.993 6.5-161.8-125.1 124.4 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.6 -2,-0.4 2,-0.5 -0.939 2.5-167.8-109.2 123.7 -7.5 59.8 28.5 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.7 -2,-0.5 2,-0.4 -0.964 13.6-177.9-115.5 123.4 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-1.9 -2,-0.5 2,-0.5 -0.977 18.4-154.4-132.5 136.7 -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 -0.922 20.4-138.7-114.2 127.8 1.1 55.6 25.2 24 40 A R - 0 0 4 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.104 21.9 -97.4 -76.9 171.3 4.4 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.220 57.0 -62.1 -82.1 174.0 7.0 56.6 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.297 118.9 2.7 -63.0 133.9 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 112 36,-2.9 -1,-0.2 35,-0.2 2,-0.1 0.527 95.4 143.8 72.5 6.8 12.9 55.8 24.2 28 44 A E < - 0 0 30 -3,-1.6 -1,-0.2 35,-0.2 2,-0.1 -0.413 47.2-112.4 -81.8 159.2 10.6 58.6 25.5 29 45 A T S > S- 0 0 91 -2,-0.1 4,-1.8 3,-0.1 3,-0.4 -0.387 70.8 -1.3 -94.8 164.6 10.6 59.8 29.2 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.222 104.5 -67.6 61.5-142.6 7.9 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-1.8 26,-0.7 2,-0.1 -7,-0.4 0.376 132.7 45.9-119.8 2.3 4.7 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.4 4,-1.6 -3,-0.4 3,-0.5 0.563 82.7-171.6-114.6 -18.6 3.6 60.7 28.3 33 49 A G T < - 0 0 1 -4,-1.8 -1,-0.1 -31,-0.6 -2,-0.1 -0.177 54.0 -32.5 62.5-146.3 6.8 61.5 26.4 34 50 A T T 4 S+ 0 0 95 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.751 137.6 32.6 -83.3 -33.1 7.1 64.5 24.0 35 51 A L T > S+ 0 0 10 -3,-0.5 4,-1.6 2,-0.1 3,-0.4 0.761 100.7 74.1-100.9 -29.9 3.6 64.8 22.6 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 5,-0.2 0.878 91.9 55.3 -55.3 -41.8 1.3 63.7 25.6 37 53 A P H > S+ 0 0 9 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.906 107.0 51.1 -63.9 -35.1 1.8 66.9 27.7 38 54 A S H > S+ 0 0 35 -3,-0.4 4,-1.5 -4,-0.3 -2,-0.2 0.921 112.7 45.6 -67.4 -38.8 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 5,-0.2 0.969 112.6 52.2 -65.5 -44.3 -2.5 67.0 24.3 40 56 A A H X S+ 0 0 1 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.885 105.8 52.1 -62.2 -44.6 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 41 -4,-2.4 4,-1.8 1,-0.2 -1,-0.2 0.909 111.0 48.7 -62.5 -37.8 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 62 -4,-1.5 4,-1.4 2,-0.2 -2,-0.2 0.872 111.0 49.5 -72.1 -32.8 -5.6 71.2 25.8 43 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.5 2,-0.2 5,-0.3 0.918 109.3 52.1 -70.4 -38.1 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 23 -4,-2.4 4,-1.8 1,-0.2 -2,-0.2 0.890 108.1 52.2 -67.5 -35.7 -7.7 70.2 30.7 45 61 A S H < S+ 0 0 103 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.859 114.8 42.5 -63.1 -36.1 -8.6 73.6 29.2 46 62 A A H < S+ 0 0 32 -4,-1.4 -2,-0.2 1,-0.1 -1,-0.2 0.880 130.6 21.5 -80.1 -40.4 -11.7 72.1 27.5 47 63 A F H < S- 0 0 47 -4,-2.5 -3,-0.2 -5,-0.1 -2,-0.2 0.449 109.3-112.8-109.9 -9.2 -13.0 69.9 30.4 48 64 A G >X - 0 0 33 -4,-1.8 3,-1.6 -5,-0.3 4,-0.9 0.253 36.9 -78.7 85.7 150.7 -11.4 71.6 33.4 49 65 A K T 34 S+ 0 0 131 1,-0.3 3,-0.2 2,-0.2 -1,-0.1 0.813 134.5 40.8 -53.7 -33.3 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 151 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.530 107.0 66.1 -91.5 -6.9 -11.2 67.9 37.6 51 67 A G T <4 S+ 0 0 12 -3,-1.6 -33,-1.4 -35,-0.2 -34,-0.7 0.693 104.2 39.5 -88.8 -19.0 -13.2 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.2 -33,-0.2 -0.992 64.3-153.6-135.1 136.8 -10.5 65.0 32.8 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.934 12.5-153.5-108.5 131.2 -7.9 62.5 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.3 -35,-0.2 2,-0.4 -0.910 17.0 177.2-106.5 125.2 -4.7 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.6 -33,-2.1 -2,-0.5 -50,-0.2 -0.959 12.8-157.7-137.0 116.9 -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 -0.503 30.7-107.6 -84.2 159.1 0.1 57.5 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.7 25,-0.1 -0.785 60.9 142.7 -90.0 106.0 1.0 53.9 30.1 58 74 A G > + 0 0 12 -2,-0.9 3,-2.2 23,-0.1 5,-0.1 0.120 30.6 72.0-112.3-131.9 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 52 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.266 117.1 2.9 59.2-119.6 4.6 50.1 34.4 60 76 A A T 3 S+ 0 0 46 17,-0.2 2,-1.1 18,-0.1 -1,-0.3 0.560 107.7 98.2 -77.9 -7.9 5.8 47.3 32.2 61 77 A Y < + 0 0 2 -3,-2.2 -1,-0.1 1,-0.2 13,-0.0 -0.696 42.5 167.1 -85.6 101.1 5.7 49.5 29.0 62 78 A R - 0 0 143 -2,-1.1 -35,-0.2 2,-0.1 -1,-0.2 0.427 42.9-129.8 -94.6 -7.0 9.4 50.4 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.4 0.899 35.8-174.6 57.5 46.4 9.1 51.8 25.2 64 80 A T > - 0 0 68 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.606 24.6-139.6 -79.0 122.0 12.1 49.7 24.1 65 81 A L G > S+ 0 0 105 -2,-0.4 3,-1.9 1,-0.2 4,-0.2 0.899 99.2 58.6 -52.1 -40.7 13.0 50.6 20.4 66 82 A G G > S+ 0 0 52 1,-0.3 3,-1.6 2,-0.2 -1,-0.2 0.769 89.4 73.1 -64.8 -20.9 13.7 46.9 19.5 67 83 A D G X S+ 0 0 38 -3,-1.4 3,-1.2 1,-0.3 -1,-0.3 0.658 76.5 79.2 -74.2 -9.0 10.1 45.9 20.4 68 84 A N G < S+ 0 0 14 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.784 89.4 57.1 -62.4 -24.6 8.9 47.7 17.2 69 85 A A G < S+ 0 0 80 -3,-1.6 -1,-0.2 -4,-0.2 -2,-0.2 0.536 83.5 103.9 -88.5 -6.6 10.0 44.5 15.3 70 86 A L S X S- 0 0 71 -3,-1.2 3,-2.0 -4,-0.2 5,-0.1 -0.312 92.2 -94.0 -71.8 162.6 7.9 42.1 17.4 71 87 A P T 3 S+ 0 0 120 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.846 123.7 34.1 -53.1 -43.5 4.6 40.8 15.7 72 88 A R T 3 S- 0 0 81 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.398 118.1-104.1 -93.7 4.1 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.0 2,-0.3 1,-0.2 36,-0.2 0.579 98.7 42.3 84.4 8.3 4.7 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.928 96.2 -75.2-162.7-177.8 5.3 46.1 20.8 75 91 A S > - 0 0 23 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.512 30.6-121.8 -90.2 160.3 5.7 43.5 23.5 76 92 A S H > S+ 0 0 103 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.870 113.6 57.4 -62.2 -37.8 3.0 41.3 25.1 77 93 A A H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.911 105.6 49.6 -64.5 -36.1 3.8 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 -18,-0.2 5,-0.2 0.930 109.1 51.4 -68.5 -41.9 3.1 46.3 27.3 79 95 A I H X S+ 0 0 10 -4,-1.8 4,-2.9 2,-0.2 5,-0.2 0.933 109.2 51.7 -58.8 -43.6 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 208 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.910 109.2 51.4 -59.7 -40.2 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 52 -4,-1.9 4,-1.6 2,-0.2 -2,-0.2 0.950 112.9 42.5 -63.8 -45.9 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.935 113.4 52.8 -75.3 -35.8 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.926 107.6 52.9 -57.0 -42.2 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 22 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.881 106.9 52.0 -66.5 -30.4 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.6 4,-2.4 2,-0.2 -1,-0.2 0.924 109.3 48.5 -72.8 -38.7 -5.4 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.1 2,-0.2 -2,-0.2 0.930 112.9 49.3 -64.9 -39.6 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 97 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.913 109.6 51.5 -66.2 -40.0 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 80 -4,-2.4 4,-2.8 2,-0.2 5,-0.3 0.926 110.3 49.7 -60.9 -41.3 -9.1 50.0 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.4 1,-0.2 7,-0.2 0.934 110.9 48.4 -66.2 -40.7 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 48 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.845 117.7 41.2 -66.7 -37.1 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 111 -4,-1.9 -2,-0.2 2,-0.1 -1,-0.2 0.908 121.2 40.2 -78.2 -45.6 -14.1 49.5 37.2 92 108 A K H < S+ 0 0 48 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.874 133.7 17.9 -72.9 -38.3 -13.2 52.7 38.9 93 109 A a >< + 0 0 3 -4,-2.4 3,-1.6 -5,-0.3 -1,-0.3 -0.628 65.3 171.6-139.3 77.1 -15.3 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 0.700 80.6 50.0 -69.0 -16.4 -18.0 53.2 34.8 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.467 85.6 110.8-101.2 -0.1 -19.8 56.3 33.6 96 112 A A < - 0 0 8 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.436 68.3-127.2 -71.5 145.0 -16.6 58.1 32.3 97 113 A T E -c 18 0A 15 -80,-2.8 -78,-2.0 -2,-0.1 2,-0.3 -0.806 28.9-143.0 -85.4 133.2 -16.1 58.6 28.6 98 114 A L E -cd 19 125A 2 26,-2.2 28,-2.4 -2,-0.4 29,-0.5 -0.695 20.0-178.8 -98.6 153.6 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-2.2 -78,-2.1 -2,-0.3 2,-0.3 -0.963 9.4-168.1-142.6 155.9 -10.3 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-1.9 29,-1.9 -2,-0.3 2,-0.3 -0.934 10.1 167.8-144.2 162.1 -7.0 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 -0.991 5.4-176.9-165.0 166.7 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.964 16.5-138.1-166.3 160.4 -0.3 56.9 21.1 103 119 A Y E > - d 0 131A 16 -80,-1.9 3,-2.1 -2,-0.3 29,-0.2 -0.978 66.3 -40.0-122.0 131.2 2.8 57.9 19.2 104 120 A S T >> S+ 0 0 9 27,-2.6 4,-1.6 -2,-0.4 3,-1.1 -0.338 138.7 7.8 66.1-121.0 5.1 55.5 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.887 133.0 59.2 -56.4 -33.8 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.1 4,-2.4 -82,-0.3 -2,-0.3 0.818 100.6 53.7 -67.1 -27.2 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.4 24,-0.3 -1,-0.2 0.928 110.2 46.7 -72.9 -38.7 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.6 4,-2.5 2,-0.2 -2,-0.2 0.910 112.9 51.1 -65.0 -38.9 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 -36,-0.2 5,-0.2 0.939 110.1 48.1 -63.9 -45.7 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 0.950 113.5 48.1 -61.0 -42.7 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.2 1,-0.2 -2,-0.2 0.916 113.5 46.5 -65.5 -42.6 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.5 4,-1.7 2,-0.2 -1,-0.2 0.907 114.4 47.4 -66.6 -41.6 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.6 4,-1.3 2,-0.2 -2,-0.2 0.937 112.3 48.9 -67.7 -44.2 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.3 -5,-0.2 -2,-0.2 0.913 110.0 53.2 -63.2 -37.0 -8.0 48.2 21.6 115 131 A E H < S+ 0 0 66 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.888 113.9 41.5 -59.9 -41.1 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 74 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.586 93.2 114.8 -88.7 -13.0 -7.9 42.8 22.3 117 133 A L S < S- 0 0 7 -4,-1.3 2,-0.1 -3,-0.3 -3,-0.0 -0.129 81.7 -89.9 -56.3 152.5 -10.2 44.7 24.6 118 134 A D >> - 0 0 92 1,-0.1 4,-2.7 4,-0.0 3,-0.5 -0.452 41.7-125.8 -50.2 126.0 -13.6 43.6 26.0 119 135 A S H 3> S+ 0 0 68 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.839 108.8 54.1 -60.8 -31.6 -16.0 44.8 23.3 120 136 A A H 34 S+ 0 0 63 2,-0.2 4,-0.3 1,-0.2 -1,-0.2 0.893 112.1 43.4 -69.7 -36.2 -18.1 46.7 25.9 121 137 A I H X4 S+ 0 0 7 -3,-0.5 3,-1.8 2,-0.2 4,-0.3 0.930 112.0 53.7 -74.9 -43.7 -15.0 48.6 27.3 122 138 A R H >< S+ 0 0 21 -4,-2.7 3,-1.9 1,-0.3 -2,-0.2 0.888 101.6 60.6 -53.3 -42.3 -13.8 49.3 23.7 123 139 A D T 3< S+ 0 0 94 -4,-1.8 -1,-0.3 1,-0.3 -2,-0.2 0.614 95.1 62.0 -69.2 -10.9 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 61 -3,-1.8 -26,-2.2 -4,-0.3 2,-1.1 0.486 77.2 99.6 -87.7 -6.0 -16.7 53.5 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.3 3,-0.1 -0.716 55.0-172.8 -87.4 102.7 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.4 2,-0.3 -2,-1.1 -1,-0.2 0.755 64.7 -2.0 -71.3 -26.8 -15.2 57.9 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-1.9 -3,-0.1 2,-0.4 -0.968 56.8-159.8-164.0 149.3 -12.0 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.4 24,-2.3 -2,-0.3 2,-0.4 -0.998 7.2-159.3-134.0 133.2 -8.5 57.6 19.4 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.6 -2,-0.4 2,-0.4 -0.920 6.9-169.5-111.4 135.8 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.4 24,-3.1 -2,-0.4 2,-0.4 -0.989 1.6-166.9-127.2 126.2 -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,-0.3 -0.913 75.7 -1.0-111.9 133.3 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.6 2,-0.6 -2,-0.4 -1,-0.2 0.963 84.8-156.4 58.6 46.0 3.4 58.0 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-1.8 -3,-0.3 4,-0.3 -0.491 11.9-161.1 -69.5 108.9 1.4 54.8 13.4 134 150 A T T 3 S+ 0 0 4 -2,-0.6 4,-0.2 -30,-0.6 -1,-0.2 0.646 91.2 46.1 -71.3 -15.5 3.9 52.0 12.7 135 151 A K T 3> S+ 0 0 48 1,-0.1 4,-2.5 2,-0.1 6,-0.3 0.095 78.5 115.5-109.6 22.6 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 37 -3,-1.8 5,-2.2 25,-0.4 6,-0.2 0.925 81.4 37.2 -58.8 -47.4 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 74 24,-0.4 3,-1.2 -4,-0.3 -1,-0.2 0.954 118.2 50.1 -73.7 -42.9 0.1 50.3 6.0 138 154 A Q T 345S+ 0 0 82 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.863 119.2 36.7 -65.6 -35.1 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 52 -4,-2.5 3,-1.4 3,-0.1 -1,-0.3 0.269 110.5-120.6-100.0 7.9 -3.8 47.7 9.1 140 156 A R T < 5S- 0 0 185 -3,-1.2 -3,-0.2 1,-0.3 -4,-0.1 0.840 71.0 -54.0 55.4 36.0 -4.8 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.7 -2,-0.3 -31,-0.1 -0.967 47.8-107.0-101.6 126.7 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 31 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.274 99.6 7.2 -60.5 133.8 -8.9 46.3 14.2 145 161 A N T 3 S+ 0 0 104 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.605 109.7 103.8 75.6 13.1 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-1.7 -3,-0.4 -23,-0.0 -1,-0.2 -0.987 76.7-104.1-129.5 139.1 -12.8 49.8 16.1 147 163 A P > - 0 0 44 0, 0.0 3,-1.1 0, 0.0 4,-0.1 -0.295 15.1-134.1 -73.7 147.7 -14.8 52.2 13.9 148 164 A A G > S+ 0 0 52 1,-0.2 3,-1.7 2,-0.2 -2,-0.0 0.844 102.8 62.5 -61.6 -34.1 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.2 -22,-0.0 -3,-0.0 0.756 105.3 47.0 -70.4 -20.8 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 66 -3,-1.1 -22,-2.4 -23,-0.1 2,-0.4 0.305 101.5 83.2 -97.5 2.5 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 17 -3,-1.7 2,-0.4 -24,-0.2 -22,-0.2 -0.921 51.0-177.1-111.6 137.1 -10.1 57.0 14.7 152 168 A K E -e 129 0A 80 -24,-2.3 -22,-2.4 -2,-0.4 2,-0.5 -0.974 8.4-165.5-131.8 120.4 -7.7 59.8 13.6 153 169 A V E -e 130 0A 40 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.898 7.1-161.2-104.6 133.5 -4.3 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-3.1 -22,-2.6 -2,-0.5 2,-0.4 -0.954 22.9 162.8-112.3 106.9 -1.6 61.6 11.8 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.957 26.9-143.9-132.4 110.8 1.0 60.2 9.4 156 172 A N > - 0 0 47 -2,-0.4 3,-2.1 15,-0.2 6,-0.2 -0.414 27.1 -98.8 -75.6 148.8 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.433 114.7 23.4 -61.6 126.2 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 41 1,-0.2 2,-1.1 -2,-0.1 -1,-0.3 0.443 83.9 129.9 90.0 2.0 8.1 60.9 4.4 159 175 A D X - 0 0 2 -3,-2.1 3,-1.8 12,-0.2 4,-0.3 -0.772 44.1-163.5 -86.6 102.1 7.4 59.2 7.7 160 176 A L G > >S+ 0 0 65 -2,-1.1 5,-2.1 1,-0.3 3,-1.2 0.714 79.8 68.6 -69.0 -19.2 8.6 55.8 6.6 161 177 A V G > 5S+ 0 0 2 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.782 95.7 57.5 -70.0 -19.6 6.9 54.0 9.6 162 178 A b G < 5S+ 0 0 7 -3,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.615 104.7 51.7 -82.9 -11.7 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 92 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.011 130.5 -82.6-120.1 25.2 4.5 53.1 4.7 164 180 A G T < 5S+ 0 0 37 -3,-0.7 -3,-0.2 1,-0.3 2,-0.2 0.501 94.4 107.3 100.3 7.8 5.6 49.7 6.2 165 181 A S < - 0 0 44 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.570 59.8-143.3-108.7 174.5 9.2 50.4 7.3 166 182 A L + 0 0 84 -2,-0.2 2,-0.3 -4,-0.0 -5,-0.1 0.173 59.4 124.6-122.4 17.4 10.8 50.8 10.7 167 183 A I - 0 0 102 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.606 57.1-138.5 -77.6 132.9 13.3 53.4 9.6 168 184 A V + 0 0 84 -2,-0.3 2,-0.3 -8,-0.1 -9,-0.1 -0.862 31.2 171.2 -95.8 110.5 13.1 56.6 11.7 169 185 A A > - 0 0 30 -2,-0.7 3,-1.9 -11,-0.1 4,-0.4 -0.774 49.5 -88.8-113.0 167.8 13.5 59.7 9.4 170 186 A A G > S+ 0 0 83 -2,-0.3 3,-2.0 1,-0.3 -11,-0.1 0.810 120.2 61.6 -49.1 -40.7 13.0 63.4 10.3 171 187 A P G > S+ 0 0 39 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.776 93.6 66.5 -66.1 -17.0 9.1 63.6 9.5 172 188 A H G < S+ 0 0 4 -3,-1.9 3,-0.2 1,-0.2 -2,-0.2 0.731 102.0 47.6 -69.2 -20.0 8.6 60.9 12.3 173 189 A L G < S+ 0 0 122 -3,-2.0 3,-0.3 -4,-0.4 -1,-0.2 0.141 94.0 82.7-105.8 16.1 9.8 63.6 14.9 174 190 A A < + 0 0 53 -3,-1.2 4,-0.2 1,-0.2 -1,-0.2 -0.139 51.0 104.9-118.5 38.1 7.5 66.4 13.5 175 191 A Y > + 0 0 1 -3,-0.2 4,-2.0 1,-0.1 3,-0.3 0.409 46.3 104.3-100.1 4.8 4.1 65.7 15.1 176 192 A G H > S+ 0 0 17 -3,-0.3 4,-1.6 1,-0.2 5,-0.2 0.919 80.0 48.5 -51.8 -48.6 4.4 68.6 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.872 110.8 51.9 -64.0 -34.1 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 36 -3,-0.3 5,-2.6 1,-0.2 3,-0.3 0.905 108.8 50.4 -66.4 -38.3 -0.6 68.0 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.800 112.1 48.6 -70.0 -28.8 -0.4 67.4 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.699 130.4 2.8 -80.5 -26.6 -1.0 71.1 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.2 4,-2.3 -3,-0.3 -3,-0.2 0.558 125.1 32.2-129.8 -83.6 -4.1 71.6 17.7 182 198 A P H >5S+ 0 0 45 0, 0.0 4,-2.2 0, 0.0 5,-0.2 0.795 113.9 56.6 -71.2 -25.6 -5.9 69.0 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.897 115.0 58.9 -66.5 -31.4 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 124 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.937 108.6 44.5 -57.4 -46.2 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 24 -4,-2.2 4,-2.4 2,-0.2 5,-0.2 0.933 113.9 48.7 -62.0 -49.4 -10.6 65.7 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 -2,-0.2 0.927 112.2 48.6 -61.6 -41.5 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 23 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.939 112.0 49.5 -62.9 -44.5 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 104 -4,-2.2 4,-2.0 -5,-0.3 -2,-0.2 0.919 111.0 48.9 -64.2 -39.9 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 43 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.872 112.3 48.1 -72.8 -32.2 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.1 4,-2.4 -5,-0.2 3,-0.7 0.943 113.0 47.8 -68.0 -46.2 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 108 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.830 102.8 64.8 -66.5 -28.9 -18.8 66.3 23.0 193 209 A A H 3< S+ 0 0 79 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.874 116.7 26.2 -60.0 -34.6 -20.6 64.2 20.3 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.727 130.9 38.0-101.2 -29.8 -21.6 61.6 22.9 195 211 A R H < S- 0 0 103 -4,-2.4 -3,-0.2 1,-0.2 -2,-0.2 0.641 95.8-144.0 -97.9 -19.1 -21.7 63.7 26.1 196 212 A G < 0 0 42 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.1 -0.299 360.0 360.0 81.6-171.0 -23.1 66.9 24.8 197 213 A S 0 0 143 -2,-0.1 -1,-0.1 -4,-0.1 -2,-0.0 -0.373 360.0 360.0 174.5 360.0 -22.2 70.4 26.0