==== 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) 06-APR-94 1CUS . 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) . 8537.0 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 0 234 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-120.9 4.6 67.4 32.7 2 18 A T + 0 0 42 30,-0.1 30,-2.3 28,-0.1 29,-1.9 0.522 360.0 55.5 -85.0 -4.6 5.9 64.0 31.5 3 19 A T + 0 0 80 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.995 58.1 165.3-123.8 127.5 4.4 61.6 34.1 4 20 A R + 0 0 40 -2,-0.4 52,-2.4 49,-0.0 3,-0.1 -0.980 11.7 168.0-141.5 127.5 0.7 61.6 34.9 5 21 A D B > +A 55 0A 46 -2,-0.4 4,-2.6 50,-0.2 5,-0.3 -0.299 24.0 142.9-130.4 50.4 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 33 48,-2.2 4,-1.4 1,-0.2 49,-0.2 0.833 72.5 49.1 -67.3 -31.4 -4.4 60.6 37.4 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 48,-0.1 0.936 114.6 43.7 -73.0 -44.2 -6.4 57.3 37.0 8 24 A I H 4 S+ 0 0 76 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.922 123.1 38.6 -65.0 -38.1 -4.2 55.3 39.4 9 25 A N H < S+ 0 0 125 -4,-2.6 -1,-0.2 2,-0.1 -2,-0.2 0.724 95.8 108.3 -86.6 -16.4 -4.1 58.2 41.9 10 26 A G S < S- 0 0 15 -4,-1.4 2,-0.5 -5,-0.3 5,-0.1 -0.160 71.9-112.9 -75.1 152.5 -7.7 59.3 41.5 11 27 A N > - 0 0 112 3,-0.3 3,-1.5 1,-0.1 -1,-0.1 -0.683 13.2-146.8 -83.4 129.1 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 68 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.739 98.1 61.4 -67.0 -24.8 -13.2 56.6 42.9 13 29 A A G 3 S+ 0 0 106 1,-0.2 -1,-0.3 80,-0.0 -2,-0.0 0.684 112.2 38.7 -75.1 -15.6 -15.8 58.8 44.8 14 30 A S G < S+ 0 0 80 -3,-1.5 -3,-0.3 2,-0.0 -1,-0.2 -0.429 82.6 176.8-133.6 62.7 -14.9 61.7 42.6 15 31 A a < - 0 0 43 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.289 30.2-119.3 -58.4 140.1 -14.4 60.2 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.420 17.6-125.5 -73.0 161.6 -13.6 62.6 36.3 17 33 A D S S+ 0 0 89 34,-0.8 80,-2.8 33,-0.2 2,-0.4 0.736 95.0 37.6 -77.7 -25.3 -16.1 62.6 33.4 18 34 A V E -bc 52 97A 2 33,-1.5 35,-2.5 78,-0.2 2,-0.5 -0.994 66.7-166.2-130.9 133.7 -13.4 61.9 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.1 -2,-0.4 2,-0.5 -0.991 5.4-161.8-125.5 126.6 -10.3 59.7 31.1 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.8 -2,-0.5 2,-0.5 -0.934 3.1-168.8-110.1 123.7 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.7 -2,-0.5 2,-0.4 -0.955 13.0-178.3-117.3 124.0 -5.0 56.9 28.4 22 38 A Y E -bc 56 101A 0 33,-2.0 35,-1.9 -2,-0.5 2,-0.5 -0.984 18.5-153.9-131.2 136.0 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.9 -2,-0.4 87,-0.1 -0.916 20.3-139.5-112.5 128.0 1.2 55.5 25.3 24 40 A R - 0 0 19 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.121 21.7 -97.8 -77.1 172.6 4.5 57.2 24.4 25 41 A G > - 0 0 1 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.298 57.3 -61.7 -83.7 175.3 7.0 56.5 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.253 118.1 2.9 -64.1 140.7 10.2 54.5 21.9 27 43 A T T 3 S+ 0 0 115 36,-2.6 -1,-0.3 35,-0.3 37,-0.1 0.458 94.5 141.2 63.6 8.0 12.9 55.8 24.3 28 44 A E < - 0 0 29 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.388 48.7-111.1 -78.9 158.2 10.7 58.7 25.5 29 45 A T S > S- 0 0 95 -3,-0.1 4,-2.0 -2,-0.1 3,-0.4 -0.360 71.3 -0.2 -91.6 167.3 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 -0.230 104.7 -68.9 56.9-144.5 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-1.9 26,-0.8 2,-0.1 -7,-0.4 0.330 132.8 47.6-120.3 6.6 4.8 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.6 -3,-0.4 3,-0.4 0.573 82.9-172.1-114.7 -17.5 3.7 60.7 28.4 33 49 A G T < - 0 0 2 -4,-2.0 -2,-0.1 -31,-0.6 -1,-0.1 -0.146 54.4 -33.0 59.6-148.3 6.9 61.4 26.4 34 50 A T T 4 S+ 0 0 99 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.789 137.2 33.4 -82.5 -31.3 7.2 64.4 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.4 4,-1.6 2,-0.1 3,-0.5 0.795 100.2 73.2 -96.2 -32.4 3.6 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.867 91.2 56.9 -53.4 -45.9 1.4 63.6 25.5 37 53 A P H 3> S+ 0 0 27 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.885 106.5 51.0 -57.7 -37.9 1.8 66.8 27.7 38 54 A S H <> S+ 0 0 38 -3,-0.5 4,-1.4 -4,-0.3 -2,-0.2 0.926 112.4 45.5 -65.5 -41.6 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 1,-0.2 3,-0.2 0.961 112.5 52.4 -65.9 -44.1 -2.5 67.0 24.3 40 56 A A H X S+ 0 0 0 -4,-2.8 4,-2.6 1,-0.2 -2,-0.2 0.913 105.7 52.5 -59.6 -46.2 -3.2 66.9 28.1 41 57 A S H X S+ 0 0 64 -4,-2.5 4,-1.9 1,-0.2 -1,-0.2 0.883 110.9 47.8 -60.3 -34.3 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 63 -4,-1.4 4,-1.6 -3,-0.2 -1,-0.2 0.845 110.2 51.6 -79.4 -29.4 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.921 109.2 50.6 -70.0 -40.6 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 24 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.876 108.3 53.5 -65.0 -36.8 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 102 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.892 113.9 42.3 -59.0 -40.1 -8.5 73.6 29.1 46 62 A A H < S+ 0 0 31 -4,-1.6 -2,-0.2 1,-0.2 -1,-0.2 0.911 131.1 20.7 -76.2 -42.5 -11.6 72.1 27.5 47 63 A F H < S- 0 0 47 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.475 107.5-111.9-108.1 -4.9 -13.0 70.0 30.4 48 64 A G >X - 0 0 34 -4,-2.1 3,-1.1 -5,-0.3 4,-1.0 0.189 35.1 -82.4 83.8 151.3 -11.3 71.6 33.5 49 65 A K T 34 S+ 0 0 128 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.867 133.5 43.4 -59.2 -37.5 -8.7 70.0 35.7 50 66 A D T 34 S+ 0 0 152 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.636 107.2 65.3 -81.6 -10.4 -11.3 68.1 37.7 51 67 A G T <4 S+ 0 0 13 -3,-1.1 -33,-1.5 -35,-0.2 -34,-0.8 0.717 103.7 37.5 -87.5 -20.3 -13.1 67.2 34.5 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.4 -33,-0.2 -0.990 63.7-150.5-134.9 137.9 -10.5 65.0 32.8 53 69 A W E - b 0 19A 25 -35,-2.5 -33,-2.9 -2,-0.4 2,-0.5 -0.939 13.5-152.3-105.4 130.6 -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 -0.901 17.7 177.6-101.7 125.8 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 0 -35,-2.8 -33,-2.0 -2,-0.5 -50,-0.2 -0.954 11.8-160.5-134.1 113.4 -3.1 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 -0.472 30.9-108.9 -85.2 163.3 0.1 57.6 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.803 60.5 140.7 -95.9 108.7 1.0 53.9 30.1 58 74 A G > + 0 0 17 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.130 31.1 74.7-113.0-127.7 3.9 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 -0.286 116.6 3.1 56.1-120.4 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.596 107.5 98.5 -76.7 -10.4 5.7 47.2 32.2 61 77 A Y < + 0 0 2 -3,-2.5 -1,-0.1 1,-0.2 13,-0.0 -0.685 42.3 168.3 -83.9 105.4 5.7 49.4 29.1 62 78 A R - 0 0 162 -2,-1.2 -35,-0.3 2,-0.1 -1,-0.2 0.421 40.6-132.5 -89.7 -10.5 9.4 50.3 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.6 -37,-0.1 2,-0.5 0.903 35.5-176.0 54.7 47.8 9.0 51.7 25.2 64 80 A T > - 0 0 70 -38,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.652 26.1-138.1 -78.7 127.3 12.1 49.7 24.1 65 81 A L G > S+ 0 0 100 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.868 98.7 59.5 -50.8 -44.5 13.0 50.5 20.5 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.767 89.9 71.6 -60.3 -25.5 13.7 46.9 19.5 67 83 A D G X S+ 0 0 44 -3,-1.6 3,-1.4 1,-0.3 -1,-0.3 0.628 75.9 80.6 -73.3 -7.1 10.2 45.8 20.4 68 84 A N G < S+ 0 0 18 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.790 88.9 57.9 -61.2 -26.2 8.9 47.6 17.3 69 85 A A G < S+ 0 0 80 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.523 83.2 103.8 -82.7 -9.2 10.0 44.5 15.4 70 86 A L S X S- 0 0 72 -3,-1.4 3,-2.2 -4,-0.1 5,-0.1 -0.359 91.8 -93.7 -73.5 159.1 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.816 124.5 34.4 -41.5 -50.3 4.6 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 0.430 118.2-104.4 -91.5 5.2 2.2 43.3 17.1 73 89 A G S < S+ 0 0 0 -3,-2.2 2,-0.3 1,-0.3 36,-0.2 0.595 98.9 42.2 84.1 8.9 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,-0.3 -0.938 96.6 -74.7-166.7 178.5 5.2 46.1 20.8 75 91 A S > - 0 0 22 -2,-0.3 4,-1.9 1,-0.1 5,-0.1 -0.499 29.8-123.5 -88.3 159.0 5.6 43.5 23.6 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.874 113.4 58.3 -64.2 -35.0 2.9 41.3 25.1 77 93 A A H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.908 105.6 48.8 -61.3 -40.7 3.8 42.7 28.6 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.910 109.6 51.6 -67.0 -39.7 3.1 46.3 27.3 79 95 A I H X S+ 0 0 7 -4,-1.9 4,-2.8 1,-0.2 5,-0.2 0.931 108.6 51.4 -63.7 -42.0 -0.3 45.2 25.9 80 96 A R H X S+ 0 0 207 -4,-2.4 4,-2.4 1,-0.2 -1,-0.2 0.908 109.1 52.1 -61.1 -39.3 -1.3 43.6 29.2 81 97 A E H X S+ 0 0 51 -4,-1.9 4,-1.5 2,-0.2 -2,-0.2 0.949 112.5 43.2 -62.5 -47.8 -0.3 46.9 31.0 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.921 113.5 51.2 -70.1 -39.3 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 29 -4,-2.8 4,-2.5 1,-0.2 -1,-0.2 0.927 107.8 54.8 -57.7 -42.4 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 23 -4,-2.4 4,-2.6 -5,-0.2 -1,-0.2 0.862 107.1 49.8 -60.4 -35.3 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.911 110.2 48.8 -73.4 -39.6 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.925 113.5 48.2 -62.7 -42.1 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 92 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.928 110.4 51.1 -67.6 -39.7 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 79 -4,-2.6 4,-2.7 2,-0.2 5,-0.4 0.897 109.6 51.1 -59.5 -39.2 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 7,-0.2 0.939 109.8 49.6 -64.3 -41.2 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 48 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.857 116.8 40.8 -65.8 -38.4 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 112 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.941 119.6 41.9 -74.2 -51.3 -14.1 49.6 37.2 92 108 A K H < S+ 0 0 53 -4,-2.7 -2,-0.2 1,-0.2 -3,-0.2 0.931 132.8 18.3 -64.8 -46.2 -13.2 52.8 39.0 93 109 A a >< + 0 0 4 -4,-2.6 3,-1.6 -5,-0.4 -1,-0.2 -0.643 64.1 172.9-132.3 78.1 -15.3 55.1 36.9 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.734 80.8 50.4 -61.2 -21.8 -18.1 53.2 35.0 95 111 A D T 3 S+ 0 0 142 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.500 84.8 108.1 -96.3 0.2 -19.7 56.4 33.7 96 112 A A < - 0 0 6 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.421 68.6-126.5 -77.7 149.2 -16.7 58.2 32.4 97 113 A T E -c 18 0A 16 -80,-2.8 -78,-2.3 -2,-0.1 2,-0.3 -0.805 29.1-144.0 -87.5 136.4 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.3 28,-2.5 -2,-0.4 29,-0.5 -0.723 19.9 179.6-104.9 154.3 -12.7 57.3 27.6 99 115 A I E -c 20 0A 0 -80,-2.1 -78,-2.1 -2,-0.3 2,-0.3 -0.967 10.0-169.2-145.3 154.2 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.914 10.1 169.9-143.9 164.8 -7.0 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.7 -78,-2.2 -2,-0.3 2,-0.3 -0.985 5.5-174.3-166.7 168.4 -3.8 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.6 -2,-0.3 2,-0.4 -0.971 16.5-136.8-167.3 156.7 -0.3 56.8 21.2 103 119 A Y E > - d 0 131A 18 -80,-1.9 3,-2.4 -2,-0.3 29,-0.2 -0.980 66.0 -42.8-121.5 128.9 2.8 57.8 19.3 104 120 A S T >> S+ 0 0 10 27,-2.8 4,-1.8 -2,-0.4 3,-1.2 -0.314 139.0 9.7 60.8-121.7 5.0 55.5 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.894 133.2 57.3 -54.5 -35.6 5.4 52.2 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.6 -82,-0.3 -1,-0.3 0.787 102.0 53.8 -65.0 -28.8 2.7 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 24,-0.3 -1,-0.2 0.895 109.6 47.0 -73.5 -40.0 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.8 4,-2.7 2,-0.2 5,-0.2 0.913 113.4 50.6 -63.5 -40.8 0.9 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 0.947 109.6 49.1 -60.9 -46.2 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.6 4,-2.4 1,-0.2 5,-0.2 0.933 113.5 47.1 -61.9 -39.9 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.917 113.6 47.0 -70.3 -41.3 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.928 114.0 47.9 -66.5 -42.1 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.3 -5,-0.2 -2,-0.2 0.924 112.6 47.6 -63.2 -44.7 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.4 3,-0.4 -5,-0.2 -1,-0.2 0.905 109.3 55.0 -67.4 -37.1 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 71 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.907 113.7 41.0 -59.4 -42.7 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 74 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.631 92.6 114.2 -81.5 -15.1 -8.0 42.8 22.3 117 133 A L S < S- 0 0 6 -4,-1.3 2,-0.2 -3,-0.4 -3,-0.0 -0.159 80.5 -96.5 -60.8 148.8 -10.3 44.8 24.7 118 134 A D >> - 0 0 91 1,-0.1 4,-2.7 4,-0.1 3,-1.4 -0.448 37.6-125.3 -57.0 134.0 -13.6 43.5 25.8 119 135 A S H 3> S+ 0 0 62 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.826 106.9 61.3 -59.7 -33.3 -16.1 45.1 23.4 120 136 A A H 34 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.820 113.6 36.1 -66.1 -26.9 -18.2 46.7 26.3 121 137 A I H X4 S+ 0 0 10 -3,-1.4 3,-1.9 2,-0.2 4,-0.4 0.855 114.2 56.4 -89.1 -41.3 -15.1 48.7 27.4 122 138 A R H >< S+ 0 0 24 -4,-2.7 3,-1.9 1,-0.3 -2,-0.2 0.915 101.8 58.9 -54.7 -39.0 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 94 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.637 95.5 63.0 -70.4 -10.2 -17.2 50.8 23.0 124 140 A K T < S+ 0 0 61 -3,-1.9 -26,-2.3 -5,-0.1 2,-1.1 0.520 77.3 97.1 -87.2 -8.1 -16.7 53.5 25.7 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.4 3,-0.1 -0.702 56.3-171.7 -84.5 103.1 -13.6 54.9 23.9 126 142 A A E - 0 0 4 -28,-2.5 2,-0.3 -2,-1.1 -27,-0.2 0.720 64.2 -1.7 -71.1 -22.1 -15.2 57.8 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 2,-0.0 2,-0.4 -0.953 57.3-160.1-166.7 146.3 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.2 -2,-0.3 2,-0.4 -1.000 6.8-157.7-133.4 136.1 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.7 -2,-0.4 2,-0.4 -0.937 7.0-169.1-115.3 137.0 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.5 24,-2.9 -2,-0.4 2,-0.4 -0.987 1.9-165.5-126.3 127.4 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.6 -27,-2.8 -2,-0.4 -24,-0.3 -0.951 76.1 -2.8-113.1 135.0 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 0.943 85.6-155.1 52.7 49.2 3.4 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.462 11.6-159.6 -65.2 110.1 1.4 54.8 13.4 134 150 A T T 3 S+ 0 0 5 -2,-0.6 4,-0.2 -30,-0.6 3,-0.2 0.672 91.7 46.0 -70.4 -18.2 3.9 52.0 12.8 135 151 A K T 3> S+ 0 0 47 1,-0.1 4,-2.8 2,-0.1 6,-0.3 0.053 78.4 116.1-107.4 23.5 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.3 25,-0.4 4,-0.4 0.954 81.6 36.3 -57.6 -49.3 -0.6 52.1 9.3 137 153 A L T >45S+ 0 0 79 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.969 118.1 50.8 -71.0 -46.1 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.855 119.6 36.2 -61.7 -37.4 -0.5 46.8 7.6 139 155 A N T ><5S- 0 0 54 -4,-2.8 3,-1.2 3,-0.1 -1,-0.3 0.310 109.7-119.9 -97.0 7.8 -3.8 47.8 9.2 140 156 A R T < 5S- 0 0 184 -3,-1.4 -3,-0.2 -4,-0.4 -4,-0.1 0.843 71.1 -56.0 56.5 39.5 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.4 3,-2.0 -2,-0.3 -31,-0.1 -0.965 47.4-106.0-101.1 124.4 -7.5 50.0 14.5 144 160 A P T 3 S+ 0 0 31 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.233 100.1 5.2 -49.9 132.8 -8.9 46.3 14.2 145 161 A N T 3 S+ 0 0 106 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.565 109.2 105.5 69.0 13.1 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 3 -3,-2.0 -3,-0.4 -23,-0.0 -1,-0.2 -0.973 77.4-101.9-128.5 136.0 -12.8 49.8 16.2 147 163 A P > - 0 0 44 0, 0.0 3,-1.2 0, 0.0 4,-0.3 -0.260 16.8-135.7 -63.6 142.7 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 49 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.855 102.9 61.8 -62.2 -33.6 -13.1 54.4 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 -22,-0.0 -3,-0.0 0.722 104.9 48.1 -71.6 -15.0 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 66 -3,-1.2 -22,-2.5 -23,-0.1 2,-0.4 0.358 101.4 82.6 -98.9 2.8 -13.7 57.3 16.0 151 167 A T E < -e 128 0A 16 -3,-1.6 2,-0.4 -4,-0.3 -22,-0.2 -0.886 51.6-177.9-110.4 137.7 -10.1 57.0 14.7 152 168 A K E -e 129 0A 78 -24,-2.2 -22,-2.5 -2,-0.4 2,-0.4 -0.970 8.0-165.5-132.8 125.9 -7.7 59.8 13.5 153 169 A V E -e 130 0A 40 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.876 7.1-161.0-109.9 133.5 -4.3 58.9 12.2 154 170 A F E +e 131 0A 17 -24,-2.9 -22,-2.6 -2,-0.4 2,-0.5 -0.967 22.7 163.2-112.4 108.3 -1.6 61.5 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.973 27.5-142.0-130.9 110.4 1.0 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.5 3,-2.2 15,-0.2 6,-0.2 -0.475 27.5 -99.1 -70.4 146.6 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 146 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.422 114.2 22.1 -61.5 130.5 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 42 1,-0.3 2,-1.3 -2,-0.1 -1,-0.3 0.478 83.7 130.4 87.9 -0.4 8.1 60.9 4.4 159 175 A D X - 0 0 3 -3,-2.2 3,-2.0 12,-0.2 4,-0.3 -0.757 45.7-160.7 -85.5 104.9 7.5 59.2 7.8 160 176 A L G > >S+ 0 0 62 -2,-1.3 5,-2.0 1,-0.3 3,-1.3 0.735 80.3 68.0 -62.8 -21.3 8.7 55.8 6.7 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.8 1,-0.3 -25,-0.4 0.778 95.6 58.4 -73.1 -17.8 7.0 53.9 9.6 162 178 A b G < 5S+ 0 0 9 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.584 104.2 51.9 -82.5 -8.0 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 0.006 130.2 -82.8-121.9 27.1 4.5 53.1 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.550 95.0 106.4 91.6 8.6 5.6 49.7 6.2 165 181 A S < - 0 0 37 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.606 59.6-145.4-110.5 170.4 9.2 50.4 7.2 166 182 A L + 0 0 87 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.109 58.1 123.8-121.5 25.1 10.8 50.8 10.7 167 183 A I - 0 0 104 -7,-0.1 2,-0.6 1,-0.0 -6,-0.3 -0.656 57.6-136.8 -82.3 138.4 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 -0.866 31.6 170.6-100.6 116.1 13.2 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.6 3,-2.2 -11,-0.1 4,-0.5 -0.784 49.4 -88.3-119.2 169.8 13.5 59.7 9.5 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.9 -2,-0.3 -11,-0.1 0.822 120.4 60.8 -53.0 -41.1 13.0 63.4 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.742 94.7 66.1 -59.2 -21.1 9.2 63.6 9.5 172 188 A H G < S+ 0 0 5 -3,-2.2 3,-0.2 1,-0.3 -2,-0.2 0.792 101.5 49.3 -68.1 -25.0 8.7 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-1.9 -1,-0.3 -4,-0.5 3,-0.2 0.178 93.2 81.9 -97.7 18.0 9.9 63.6 14.8 174 190 A A < + 0 0 52 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.213 49.4 106.4-122.4 42.8 7.6 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.0 1,-0.1 5,-0.2 0.392 44.9 104.9-101.7 7.9 4.2 65.7 15.1 176 192 A G H > S+ 0 0 18 -3,-0.2 4,-1.6 1,-0.2 5,-0.2 0.918 79.6 50.2 -55.1 -50.7 4.4 68.7 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.886 110.6 50.6 -55.5 -40.9 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 34 1,-0.2 5,-2.6 2,-0.2 3,-0.3 0.897 108.9 49.9 -64.8 -41.0 -0.6 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.0 -1,-0.2 1,-0.2 -3,-0.1 0.778 111.8 51.2 -68.4 -26.6 -0.4 67.3 19.2 180 196 A R H <5S- 0 0 144 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.738 130.4 -2.1 -80.5 -25.4 -1.0 71.1 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.4 4,-2.5 -3,-0.3 5,-0.2 0.583 124.7 36.3-132.5 -76.9 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 49 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.845 113.5 55.0 -65.0 -30.6 -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 0.911 115.4 57.7 -62.2 -34.9 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 123 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.946 108.2 45.2 -56.7 -47.3 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 21 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.926 113.9 48.8 -61.9 -48.0 -10.6 65.7 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.914 112.2 48.0 -61.6 -41.1 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.9 4,-2.6 2,-0.2 5,-0.2 0.926 112.0 50.4 -64.6 -43.7 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 103 -4,-2.4 4,-2.1 -5,-0.3 -2,-0.2 0.926 110.8 48.7 -61.5 -42.6 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 45 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.859 112.0 48.4 -69.0 -34.6 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.1 4,-2.5 -5,-0.2 3,-0.6 0.937 112.9 47.6 -68.0 -45.0 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 111 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.845 102.2 65.4 -66.6 -28.9 -18.9 66.3 23.1 193 209 A A H 3< S+ 0 0 80 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.875 116.8 26.7 -60.6 -35.9 -20.6 64.3 20.3 194 210 A V H << S+ 0 0 83 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.749 130.0 38.8-100.8 -23.4 -21.6 61.7 22.9 195 211 A R H < S- 0 0 100 -4,-2.5 -3,-0.2 1,-0.3 -2,-0.2 0.587 84.7-158.9-100.7 -9.6 -21.7 63.7 26.1 196 212 A G < 0 0 42 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.1 -0.508 360.0 360.0 66.4-139.4 -23.3 66.9 24.7 197 213 A S 0 0 159 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 -0.180 360.0 360.0 161.5 360.0 -22.4 69.8 27.1