==== 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 1XZE . 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) . 8392.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.0 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 . 32 16.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 57 28.9 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 0 239 0, 0.0 39,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-118.5 4.4 67.4 32.6 2 18 A T + 0 0 47 30,-0.1 30,-2.2 1,-0.1 29,-2.0 0.575 360.0 53.1 -84.2 -9.0 5.9 63.9 31.5 3 19 A T + 0 0 78 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.990 59.3 164.3-121.6 128.5 4.4 61.7 34.1 4 20 A R + 0 0 32 -2,-0.5 52,-2.3 1,-0.0 3,-0.1 -0.984 11.8 167.9-142.6 126.1 0.6 61.6 34.9 5 21 A D B > +A 55 0A 46 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.205 23.5 143.1-128.4 47.1 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 34 48,-2.2 4,-1.2 1,-0.2 49,-0.2 0.807 73.4 48.5 -65.3 -31.0 -4.5 60.6 37.4 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 3,-0.2 0.956 115.1 43.0 -73.2 -49.1 -6.5 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 0.899 123.7 39.2 -62.0 -40.1 -4.3 55.3 39.3 9 25 A N H < S+ 0 0 125 -4,-2.8 -1,-0.2 2,-0.1 -2,-0.2 0.642 96.0 109.5 -82.7 -16.3 -4.2 58.2 41.8 10 26 A G S < S- 0 0 14 -4,-1.2 2,-0.5 -5,-0.3 5,-0.1 -0.253 70.6-115.4 -74.9 150.8 -7.8 59.3 41.4 11 27 A N > - 0 0 112 3,-0.3 3,-1.7 1,-0.1 -1,-0.1 -0.728 12.6-146.6 -84.1 127.2 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 69 -2,-0.5 3,-1.0 1,-0.3 -1,-0.1 0.826 98.3 61.8 -57.0 -38.9 -13.4 56.6 42.9 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.0 0.646 112.9 36.4 -66.9 -15.1 -15.8 58.8 44.8 14 30 A S G < S+ 0 0 78 -3,-1.7 -1,-0.3 2,-0.0 -3,-0.3 -0.418 82.6 178.2-136.8 62.1 -15.0 61.7 42.5 15 31 A a < - 0 0 41 -3,-1.0 2,-0.1 77,-0.1 -3,-0.1 -0.269 30.3-117.9 -57.2 141.0 -14.4 60.2 39.1 16 32 A A - 0 0 1 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.441 18.0-126.9 -73.5 161.4 -13.5 62.6 36.2 17 33 A D S S+ 0 0 72 34,-0.9 80,-2.8 33,-0.2 2,-0.4 0.795 94.9 38.6 -77.8 -28.4 -16.1 62.6 33.4 18 34 A V E -bc 52 97A 2 33,-1.9 35,-2.4 78,-0.2 2,-0.5 -0.984 67.1-166.2-125.7 130.5 -13.4 61.9 30.7 19 35 A I E -bc 53 98A 0 78,-2.1 80,-2.0 -2,-0.4 2,-0.5 -0.986 5.3-163.5-121.0 127.1 -10.3 59.6 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 2.2-168.7-112.8 125.3 -7.5 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.0 80,-1.5 -2,-0.5 2,-0.4 -0.969 12.7-176.4-117.7 125.9 -5.0 56.9 28.4 22 38 A Y E -bc 56 101A 0 33,-2.0 35,-1.8 -2,-0.5 2,-0.5 -0.984 17.3-153.0-130.4 133.2 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-2.0 -2,-0.4 83,-0.1 -0.898 19.8-138.7-109.9 129.0 1.1 55.5 25.2 24 40 A R - 0 0 22 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.147 20.8-102.1 -75.9 170.2 4.4 57.2 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.2 -0.275 57.0 -57.2 -84.7 177.3 6.9 56.5 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.251 118.2 0.4 -62.4 137.3 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 112 36,-2.7 -1,-0.2 35,-0.2 2,-0.1 0.532 95.2 143.1 66.8 10.8 12.9 55.8 24.3 28 44 A E < - 0 0 27 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.424 47.1-111.7 -81.9 160.8 10.6 58.6 25.5 29 45 A T S > S- 0 0 93 -3,-0.1 4,-2.0 -2,-0.1 3,-0.5 -0.398 70.8 -0.5 -94.7 169.3 10.5 59.7 29.2 30 46 A G T 4 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.251 105.0 -69.3 55.6-143.0 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 5 -29,-2.0 26,-0.8 2,-0.1 -7,-0.4 0.323 132.2 48.2-122.3 4.9 4.8 57.9 30.7 32 48 A L T >> S- 0 0 0 -30,-2.2 4,-1.6 -3,-0.5 3,-0.5 0.587 82.1-172.7-114.3 -18.2 3.7 60.7 28.4 33 49 A G T 3< - 0 0 2 -4,-2.0 -2,-0.1 -31,-0.6 -1,-0.1 -0.186 54.5 -32.5 60.8-149.6 6.9 61.5 26.4 34 50 A T T 34 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.758 137.6 33.7 -82.9 -28.3 7.1 64.4 24.0 35 51 A L T <> S+ 0 0 9 -3,-0.5 4,-1.6 2,-0.1 3,-0.4 0.774 99.9 74.2 -98.6 -31.9 3.5 64.7 22.6 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.6 1,-0.2 5,-0.1 0.868 91.6 54.9 -53.7 -45.7 1.3 63.6 25.6 37 53 A P H > S+ 0 0 33 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.890 106.9 51.9 -59.3 -38.5 1.7 66.9 27.7 38 54 A S H > S+ 0 0 34 -3,-0.4 4,-1.3 -4,-0.3 -2,-0.2 0.900 112.7 44.3 -63.9 -42.7 0.5 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.2 1,-0.2 -1,-0.2 0.951 112.5 54.4 -67.1 -41.6 -2.6 67.0 24.3 40 56 A A H X S+ 0 0 2 -4,-2.6 4,-2.5 1,-0.2 -2,-0.2 0.911 105.0 50.1 -62.2 -43.4 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 60 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.890 111.9 49.8 -66.1 -32.3 -3.1 70.7 28.7 42 58 A N H X S+ 0 0 58 -4,-1.3 4,-1.6 2,-0.2 -1,-0.2 0.855 109.9 49.3 -74.9 -33.7 -5.6 71.2 25.9 43 59 A L H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 5,-0.3 0.935 110.8 51.4 -66.6 -42.2 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 30 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.892 107.5 52.7 -61.5 -43.2 -7.7 70.2 30.7 45 61 A S H < S+ 0 0 103 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.898 115.1 41.5 -57.4 -39.6 -8.6 73.6 29.2 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.888 131.1 22.7 -79.1 -37.1 -11.7 72.1 27.5 47 63 A F H < S- 0 0 45 -4,-2.8 -3,-0.2 -5,-0.1 4,-0.2 0.433 107.7-116.7-108.4 -3.0 -12.9 69.9 30.4 48 64 A G >X - 0 0 33 -4,-2.1 3,-1.1 -5,-0.3 4,-1.0 0.196 35.5 -78.8 78.7 156.2 -11.3 71.6 33.4 49 65 A K G >4 S+ 0 0 121 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.905 133.1 41.9 -60.8 -44.4 -8.7 70.0 35.7 50 66 A D G 34 S+ 0 0 150 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.561 107.1 66.2 -79.1 -2.3 -11.2 67.9 37.7 51 67 A G G <4 S+ 0 0 13 -3,-1.1 -33,-1.9 -35,-0.2 -34,-0.9 0.732 103.9 37.7 -90.5 -19.3 -13.1 67.0 34.5 52 68 A V E << - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.5 -33,-0.2 -0.986 64.0-154.2-137.6 135.2 -10.5 64.9 32.8 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.939 13.4-153.4-105.7 128.6 -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 -0.912 15.6 179.3-109.3 130.5 -4.8 61.9 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.8 -33,-2.0 -2,-0.5 -50,-0.2 -0.960 12.0-157.1-133.3 119.3 -3.1 58.6 32.5 56 72 A G E - b 0 22A 0 -52,-2.3 2,-0.9 -2,-0.4 -33,-0.2 -0.455 31.1-107.4 -91.1 162.4 0.1 57.5 30.7 57 73 A V + 0 0 0 -35,-1.8 -33,-0.4 -26,-0.8 25,-0.1 -0.816 60.5 143.6 -94.4 107.4 1.0 53.9 30.1 58 74 A G > + 0 0 17 -2,-0.9 3,-2.2 23,-0.1 2,-0.1 0.067 32.2 69.7-111.6-135.4 3.9 53.3 32.5 59 75 A G T 3 S+ 0 0 49 1,-0.3 19,-0.1 -2,-0.1 -2,-0.0 -0.280 117.1 4.5 59.7-123.2 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 29 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.590 106.8 98.5 -71.8 -9.9 5.7 47.3 32.1 61 77 A Y < + 0 0 3 -3,-2.2 -1,-0.1 1,-0.2 13,-0.0 -0.699 41.7 166.1 -86.5 104.4 5.7 49.5 29.1 62 78 A R - 0 0 175 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.405 40.3-133.9 -93.6 -5.7 9.3 50.3 28.8 63 79 A A - 0 0 1 1,-0.2 -36,-2.7 -37,-0.1 2,-0.5 0.880 33.7-177.9 51.9 47.4 9.1 51.7 25.2 64 80 A T > - 0 0 73 -38,-0.2 3,-1.6 1,-0.1 4,-0.3 -0.649 27.1-137.2 -79.5 122.9 12.1 49.8 24.1 65 81 A L G > S+ 0 0 97 -2,-0.5 3,-1.8 1,-0.3 4,-0.2 0.828 98.9 60.2 -47.4 -44.5 12.9 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 0.785 88.3 73.0 -62.0 -26.1 13.7 47.0 19.4 67 83 A D G X S+ 0 0 43 -3,-1.6 3,-1.7 1,-0.3 -1,-0.3 0.678 76.4 80.4 -66.8 -11.0 10.1 45.8 20.4 68 84 A N G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.783 88.6 57.3 -58.0 -29.0 8.9 47.7 17.2 69 85 A A G < S+ 0 0 80 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.470 82.7 105.1 -82.4 -6.8 10.0 44.5 15.4 70 86 A L S X S- 0 0 68 -3,-1.7 3,-2.5 -4,-0.1 5,-0.0 -0.442 91.7 -95.5 -73.3 157.0 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 121 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.844 124.5 35.2 -43.6 -46.6 4.6 40.7 15.7 72 88 A R T 3 S- 0 0 73 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.451 117.8-105.8 -94.3 7.0 2.2 43.3 17.1 73 89 A G S < S+ 0 0 0 -3,-2.5 2,-0.3 1,-0.2 36,-0.2 0.609 97.7 44.4 81.3 7.8 4.7 46.2 17.0 74 90 A T S S- 0 0 2 34,-0.2 -2,-0.5 -6,-0.1 -1,-0.2 -0.923 96.7 -77.2-161.8 178.5 5.2 46.1 20.8 75 91 A S > - 0 0 22 -2,-0.3 4,-1.6 1,-0.1 5,-0.1 -0.507 31.5-125.4 -84.9 154.0 5.7 43.6 23.6 76 92 A C H > S+ 0 0 95 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.853 111.3 60.9 -67.1 -27.2 2.9 41.5 25.0 77 93 A A H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.926 103.9 49.5 -66.0 -39.7 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 -18,-0.2 -1,-0.2 0.912 109.3 51.4 -66.9 -35.9 3.1 46.3 27.3 79 95 A I H X S+ 0 0 7 -4,-1.6 4,-3.0 1,-0.2 5,-0.2 0.925 108.4 51.8 -64.1 -44.5 -0.3 45.2 25.9 80 96 A R H X S+ 0 0 203 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.914 109.2 52.0 -59.4 -38.6 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 54 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.939 113.4 41.4 -65.9 -44.9 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 3,-0.3 0.928 113.1 53.6 -73.4 -35.8 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 29 -4,-3.0 4,-2.3 1,-0.2 -2,-0.2 0.934 107.2 53.6 -59.7 -42.3 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 20 -4,-2.2 4,-2.6 -5,-0.2 -1,-0.2 0.824 106.2 52.0 -62.1 -31.7 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.3 4,-2.5 -3,-0.3 -1,-0.2 0.918 108.7 49.1 -76.5 -34.6 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.905 113.2 48.9 -66.3 -40.1 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 91 -4,-2.3 4,-2.2 -5,-0.2 -2,-0.2 0.948 109.8 50.5 -63.5 -46.2 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 82 -4,-2.6 4,-3.0 1,-0.2 5,-0.4 0.899 111.0 50.1 -54.1 -43.4 -9.1 49.9 35.9 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 7,-0.2 0.925 110.2 49.3 -63.8 -41.6 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.868 118.1 39.7 -66.3 -39.3 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 109 -4,-2.2 -2,-0.2 2,-0.1 -1,-0.2 0.938 120.2 41.7 -72.7 -55.5 -14.1 49.5 37.1 92 108 A K H < S+ 0 0 53 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.898 133.2 19.2 -65.4 -38.2 -13.1 52.7 39.0 93 109 A a >< + 0 0 4 -4,-2.5 3,-2.1 -5,-0.4 -1,-0.2 -0.560 65.4 172.7-135.5 76.2 -15.3 55.0 36.9 94 110 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.745 79.9 49.0 -59.2 -24.9 -18.0 53.2 34.9 95 111 A D T 3 S+ 0 0 119 2,-0.1 2,-0.2 -77,-0.0 101,-0.1 0.385 85.1 110.4 -97.4 10.2 -19.8 56.3 33.6 96 112 A A < - 0 0 6 -3,-2.1 2,-0.4 -7,-0.2 -78,-0.2 -0.538 68.0-127.1 -85.2 150.0 -16.7 58.1 32.3 97 113 A T E -c 18 0A 19 -80,-2.8 -78,-2.1 99,-0.3 2,-0.3 -0.805 28.8-144.0 -89.2 134.5 -16.2 58.5 28.5 98 114 A L E -cd 19 125A 2 26,-2.3 28,-2.6 -2,-0.4 29,-0.5 -0.683 19.7-178.9-101.4 153.4 -12.7 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.0 -2,-0.3 2,-0.3 -0.961 9.9-168.3-141.5 152.1 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-1.9 29,-2.0 -2,-0.3 2,-0.3 -0.908 10.1 171.0-141.2 164.7 -7.0 57.1 23.9 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.2 -2,-0.3 2,-0.3 -0.981 4.9-175.3-165.3 165.5 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.975 15.4-139.8-164.8 155.6 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-2.0 3,-2.2 -2,-0.3 29,-0.2 -0.975 65.2 -40.0-122.2 132.0 2.8 57.8 19.3 104 120 A S T >> S+ 0 0 8 27,-2.4 4,-1.6 -2,-0.4 3,-1.1 -0.306 138.8 7.0 60.7-119.8 5.1 55.5 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.890 133.7 58.4 -59.9 -34.9 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.4 -82,-0.3 -2,-0.3 0.774 101.1 54.2 -66.2 -26.4 2.8 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.6 24,-0.2 -1,-0.2 0.915 110.1 46.5 -73.5 -38.9 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.6 4,-2.7 2,-0.2 -2,-0.2 0.909 113.4 51.0 -66.9 -38.4 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -36,-0.2 5,-0.2 0.953 110.0 47.6 -61.0 -47.5 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.940 114.1 48.3 -62.2 -40.8 -2.8 51.5 21.6 111 127 A A H X S+ 0 0 3 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.918 113.2 46.6 -64.8 -44.3 -4.0 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.7 4,-1.7 2,-0.2 -1,-0.2 0.902 113.8 48.6 -64.3 -40.3 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.2 -5,-0.2 -2,-0.2 0.936 111.5 47.9 -66.8 -45.3 -4.7 47.0 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 3,-0.4 1,-0.2 -2,-0.2 0.896 108.8 55.4 -67.1 -37.8 -8.0 48.2 21.6 115 131 A E H < S+ 0 0 70 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.893 114.2 40.0 -58.5 -42.7 -8.2 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 0.587 92.7 115.0 -82.6 -13.4 -8.0 42.8 22.4 117 133 A L S < S- 0 0 4 -4,-1.2 -3,-0.0 -3,-0.4 2,-0.0 -0.211 80.3 -95.6 -60.8 142.2 -10.2 44.9 24.7 118 134 A D >> - 0 0 91 1,-0.1 4,-2.7 2,-0.1 3,-0.9 -0.373 37.6-122.9 -52.5 132.3 -13.5 43.6 25.9 119 135 A S H 3> S+ 0 0 60 1,-0.2 4,-2.1 2,-0.2 -1,-0.1 0.831 108.3 57.3 -51.4 -39.4 -16.1 45.0 23.5 120 136 A A H 34 S+ 0 0 61 1,-0.2 -1,-0.2 2,-0.2 4,-0.2 0.837 114.3 39.1 -68.0 -29.5 -18.2 46.7 26.2 121 137 A I H X4 S+ 0 0 8 -3,-0.9 3,-1.8 2,-0.2 4,-0.4 0.892 112.1 55.1 -84.0 -44.8 -15.1 48.7 27.3 122 138 A R H >< S+ 0 0 24 -4,-2.7 3,-1.9 1,-0.3 -2,-0.2 0.913 102.5 60.8 -51.4 -40.4 -13.7 49.3 23.7 123 139 A D T 3< S+ 0 0 89 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.666 95.1 60.9 -68.2 -12.2 -17.1 50.8 22.9 124 140 A K T < S+ 0 0 60 -3,-1.8 -26,-2.3 -4,-0.2 2,-1.2 0.511 77.5 98.6 -88.3 -6.5 -16.7 53.5 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.4 3,-0.1 -0.698 56.0-171.7 -83.1 100.0 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.6 2,-0.3 -2,-1.2 -1,-0.2 0.724 64.0 -1.1 -68.6 -21.8 -15.2 57.8 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-1.9 2,-0.0 2,-0.4 -0.956 58.5-160.9-167.0 144.2 -12.1 58.8 19.9 128 144 A T E -de 100 151A 0 22,-2.3 24,-2.4 -2,-0.3 2,-0.4 -0.996 6.2-158.9-136.2 131.4 -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 -0.917 6.5-170.0-112.0 135.5 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.4 24,-2.8 -2,-0.4 2,-0.4 -0.987 2.4-165.3-125.8 125.8 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.4 -2,-0.4 -24,-0.2 -0.938 76.2 -1.9-111.0 135.5 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.7 2,-0.6 -2,-0.4 -1,-0.2 0.921 85.3-156.8 54.9 46.2 3.3 58.0 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.2 -0.437 10.6-159.1 -65.9 109.0 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 0.633 91.4 47.2 -68.5 -16.4 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 41 1,-0.1 4,-2.4 2,-0.1 -1,-0.3 0.042 78.3 116.7-108.5 23.6 1.1 49.5 11.6 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-2.5 25,-0.4 4,-0.3 0.946 80.6 36.2 -59.4 -47.9 -0.5 52.1 9.3 137 153 A L T >45S+ 0 0 75 24,-0.4 3,-1.4 -4,-0.2 -1,-0.2 0.960 117.9 51.1 -73.6 -44.1 0.0 50.3 6.0 138 154 A Q T 345S+ 0 0 84 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.849 120.4 35.0 -61.6 -36.8 -0.4 46.8 7.5 139 155 A N T ><5S- 0 0 55 -4,-2.4 3,-1.3 3,-0.1 -1,-0.3 0.285 109.5-122.1-100.1 7.0 -3.8 47.7 9.1 140 156 A R T < 5S- 0 0 177 -3,-1.4 -3,-0.2 -4,-0.3 -4,-0.1 0.892 70.7 -53.5 52.3 47.1 -4.8 50.1 6.3 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.8 -2,-0.3 -31,-0.1 -0.972 47.9-106.1-104.3 122.9 -7.5 49.9 14.5 144 160 A P T 3 S+ 0 0 33 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.253 99.5 6.1 -52.3 130.4 -8.9 46.3 14.2 145 161 A N T 3 S+ 0 0 107 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.598 109.2 104.3 71.8 17.7 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 2 -3,-1.8 -3,-0.4 -23,-0.0 -1,-0.2 -0.982 77.3-101.6-133.2 140.0 -12.8 49.8 16.1 147 163 A P > - 0 0 41 0, 0.0 3,-1.2 0, 0.0 4,-0.3 -0.288 16.2-135.4 -67.9 142.1 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 51 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.855 103.6 60.6 -59.5 -35.9 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 102 1,-0.3 -1,-0.3 -22,-0.0 -3,-0.0 0.748 105.6 48.2 -69.8 -19.4 -15.1 57.5 12.4 150 166 A R G < S+ 0 0 65 -3,-1.2 -22,-2.3 -23,-0.1 2,-0.4 0.398 101.7 81.4 -93.3 -0.3 -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 -0.873 51.9-177.2-107.9 137.3 -10.1 56.9 14.7 152 168 A K E -e 129 0A 83 -24,-2.4 -22,-2.4 -2,-0.4 2,-0.4 -0.971 8.1-166.6-129.2 125.0 -7.8 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 -0.876 7.3-161.7-109.8 136.2 -4.3 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-2.8 -22,-2.7 -2,-0.4 2,-0.4 -0.977 21.8 163.6-114.7 109.9 -1.6 61.5 11.8 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.963 27.7-141.2-133.7 112.5 1.0 60.1 9.4 156 172 A N > - 0 0 48 -2,-0.4 3,-2.0 15,-0.2 6,-0.2 -0.439 26.8-100.2 -72.4 147.8 3.4 62.6 7.9 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.490 114.3 24.1 -64.5 128.1 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 44 1,-0.2 2,-1.2 -2,-0.2 -1,-0.3 0.461 84.2 129.0 92.5 -0.5 8.1 60.9 4.4 159 175 A D X - 0 0 2 -3,-2.0 3,-2.0 12,-0.2 4,-0.4 -0.761 45.4-162.5 -86.2 102.9 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 63 -2,-1.2 5,-2.0 1,-0.3 3,-1.1 0.705 79.8 68.3 -63.7 -22.7 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.770 96.4 57.0 -72.3 -19.4 6.9 53.9 9.6 162 178 A b G < 5S+ 0 0 7 -3,-2.0 -1,-0.2 1,-0.2 -2,-0.2 0.631 104.9 52.9 -80.2 -9.9 3.5 54.8 8.0 163 179 A T G < 5S- 0 0 97 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.152 130.8 -82.9-117.9 22.9 4.5 53.1 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.508 95.3 106.0 96.5 2.8 5.6 49.7 6.1 165 181 A S < - 0 0 38 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.592 59.0-146.5-103.4 170.0 9.1 50.4 7.3 166 182 A L + 0 0 84 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.202 58.5 122.9-118.2 18.1 10.7 50.8 10.7 167 183 A I - 0 0 104 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.598 58.9-136.1 -76.4 138.4 13.4 53.4 9.7 168 184 A V + 0 0 80 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.863 31.5 171.3 -99.8 114.8 13.1 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-1.6 -11,-0.1 4,-0.4 -0.729 49.8 -88.4-115.3 170.6 13.5 59.6 9.4 170 186 A A G > S+ 0 0 77 1,-0.3 3,-2.1 -2,-0.2 -11,-0.1 0.823 119.4 62.8 -56.3 -39.3 13.0 63.3 10.3 171 187 A P G > S+ 0 0 40 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.766 93.7 66.5 -58.3 -22.8 9.1 63.5 9.5 172 188 A H G < S+ 0 0 4 -3,-1.6 3,-0.2 1,-0.3 -2,-0.2 0.733 100.8 49.2 -66.9 -20.9 8.6 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-2.1 3,-0.3 -4,-0.4 -1,-0.3 0.119 93.7 81.9-102.4 15.4 9.8 63.5 14.8 174 190 A A < + 0 0 50 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.128 49.2 104.6-120.8 39.1 7.5 66.3 13.5 175 191 A Y > + 0 0 1 -3,-0.2 4,-2.3 1,-0.2 5,-0.2 0.408 46.2 106.3 -98.3 3.9 4.1 65.7 15.1 176 192 A G H > S+ 0 0 21 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.910 80.8 47.7 -45.3 -55.9 4.4 68.6 17.7 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.889 111.6 51.8 -55.9 -41.0 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 34 -4,-0.2 5,-2.5 1,-0.2 3,-0.4 0.909 107.7 50.2 -63.0 -42.0 -0.6 68.0 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.771 112.3 49.9 -69.1 -22.5 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 143 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.723 129.2 4.0 -86.3 -21.7 -1.1 71.0 19.9 181 197 A G T X5S+ 0 0 32 -4,-1.3 4,-2.2 -3,-0.4 -3,-0.2 0.632 125.3 30.3-128.9 -78.0 -4.1 71.5 17.6 182 198 A P H >5S+ 0 0 53 0, 0.0 4,-2.5 0, 0.0 5,-0.2 0.840 114.3 55.4 -71.9 -33.4 -6.0 68.9 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.2 0.905 115.0 56.1 -60.8 -34.1 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 101 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.920 107.9 46.3 -62.4 -43.4 -9.6 69.0 18.7 186 202 A F H X S+ 0 0 24 -4,-2.5 4,-2.5 2,-0.2 5,-0.2 0.948 113.5 49.0 -62.1 -48.6 -10.6 65.6 17.3 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.919 112.0 48.0 -61.3 -41.9 -10.7 64.1 20.9 188 204 A I H X S+ 0 0 25 -4,-2.8 4,-2.8 1,-0.2 -1,-0.2 0.906 111.6 50.8 -65.7 -41.6 -12.8 67.0 22.3 189 205 A E H X S+ 0 0 99 -4,-2.3 4,-2.1 -5,-0.2 -2,-0.2 0.925 110.9 48.2 -62.0 -43.1 -15.3 66.8 19.3 190 206 A K H X S+ 0 0 52 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.846 112.8 47.3 -68.9 -34.6 -15.7 63.0 19.8 191 207 A V H >X S+ 0 0 0 -4,-2.0 4,-3.1 -5,-0.2 3,-0.8 0.957 113.8 47.5 -69.2 -48.3 -16.3 63.4 23.6 192 208 A R H 3< S+ 0 0 122 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.827 103.2 64.9 -65.0 -26.9 -18.8 66.2 23.1 193 209 A A H 3< S+ 0 0 76 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.868 121.9 18.9 -61.8 -35.2 -20.6 64.2 20.3 194 210 A V H << S- 0 0 83 -4,-0.9 -2,-0.2 -3,-0.8 -1,-0.2 0.755 114.1-126.3-103.1 -27.1 -21.6 61.6 22.9 195 211 A R < - 0 0 160 -4,-3.1 2,-0.3 -5,-0.2 -4,-0.1 -0.433 17.9 -95.3 108.3 -41.1 -21.1 63.8 26.0 196 212 A G 0 0 11 1,-0.1 -99,-0.3 -101,-0.1 -4,-0.0 -0.833 360.0 360.0 132.8-112.6 -19.0 63.1 29.2 197 213 A S 0 0 101 -2,-0.3 -1,-0.1 -101,-0.1 -101,-0.1 0.228 360.0 360.0-160.2 360.0 -20.7 61.6 32.4