==== 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 1XZB . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8615.0 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 . 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 . 8 4.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 33 16.8 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 0 230 0, 0.0 39,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-127.1 4.5 67.3 32.7 2 18 A T + 0 0 43 30,-0.1 30,-2.2 28,-0.1 29,-2.0 0.591 360.0 55.0 -78.5 -8.2 5.9 63.9 31.4 3 19 A T + 0 0 79 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.985 59.7 167.2-122.8 130.2 4.4 61.6 34.0 4 20 A R + 0 0 40 -2,-0.5 52,-2.5 1,-0.0 3,-0.1 -0.984 12.4 166.9-143.4 126.4 0.7 61.6 34.7 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.249 24.2 141.4-131.1 48.9 -1.0 59.0 36.7 6 22 A D H > S+ 0 0 34 48,-2.1 4,-1.5 1,-0.2 49,-0.2 0.813 73.0 48.7 -67.1 -33.3 -4.4 60.6 37.3 7 23 A L H 4 S+ 0 0 0 2,-0.2 -1,-0.2 47,-0.2 48,-0.1 0.945 114.7 44.0 -69.4 -47.1 -6.4 57.4 36.9 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.922 122.8 38.9 -62.9 -42.1 -4.3 55.3 39.3 9 25 A N H < S+ 0 0 126 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.738 95.3 110.0 -81.7 -19.1 -4.1 58.2 41.8 10 26 A G S < S- 0 0 14 -4,-1.5 2,-0.4 -5,-0.3 5,-0.1 -0.141 71.0-114.5 -71.9 145.3 -7.8 59.3 41.4 11 27 A N > - 0 0 116 3,-0.2 3,-1.8 1,-0.2 -1,-0.1 -0.639 13.3-143.9 -80.6 128.6 -10.5 58.9 44.0 12 28 A S G > S+ 0 0 75 -2,-0.4 3,-0.7 1,-0.3 -1,-0.2 0.777 99.1 61.5 -57.1 -34.5 -13.3 56.6 42.9 13 29 A A G 3 S+ 0 0 103 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.577 110.7 38.3 -73.2 -12.0 -15.8 58.8 44.7 14 30 A S G < S+ 0 0 83 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.2 -0.464 82.0 179.7-136.9 66.2 -15.0 61.8 42.5 15 31 A a < - 0 0 45 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.345 28.5-119.8 -65.0 140.0 -14.5 60.3 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.423 17.5-127.3 -69.1 160.3 -13.6 62.6 36.2 17 33 A D S S+ 0 0 92 34,-0.9 80,-2.8 33,-0.2 2,-0.4 0.719 94.1 38.6 -79.5 -25.3 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 1 33,-1.5 35,-2.4 78,-0.2 2,-0.5 -0.993 66.8-165.9-130.1 134.0 -13.4 62.0 30.7 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.2 -2,-0.4 2,-0.5 -0.993 4.9-163.2-126.5 125.0 -10.4 59.7 31.0 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.7 -2,-0.5 2,-0.5 -0.939 3.1-169.5-109.5 121.0 -7.5 59.9 28.5 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.5 -2,-0.5 2,-0.4 -0.954 12.3-177.3-116.5 124.5 -5.1 57.0 28.3 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-1.8 -2,-0.5 2,-0.4 -0.976 18.4-154.5-129.9 137.3 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.0 80,-1.8 -2,-0.4 9,-0.1 -0.927 21.1-137.8-112.5 127.9 1.1 55.5 25.2 24 40 A R - 0 0 22 -2,-0.4 82,-0.5 33,-0.4 9,-0.1 -0.115 21.3 -98.1 -77.9 171.9 4.5 57.2 24.4 25 41 A G > - 0 0 0 80,-0.2 3,-1.8 1,-0.2 79,-0.1 -0.321 58.6 -59.2 -83.1 176.0 7.0 56.6 21.6 26 42 A S T 3 S+ 0 0 21 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.256 118.7 0.5 -64.4 136.9 10.2 54.6 21.7 27 43 A T T 3 S+ 0 0 113 36,-2.7 -1,-0.3 35,-0.2 2,-0.1 0.493 94.7 142.6 67.5 7.5 12.8 55.7 24.2 28 44 A E < - 0 0 27 -3,-1.8 -1,-0.2 35,-0.1 2,-0.1 -0.423 47.7-110.8 -80.3 160.5 10.6 58.6 25.5 29 45 A T S > S+ 0 0 95 -2,-0.1 4,-2.0 3,-0.1 3,-0.5 -0.369 71.4 0.4 -92.4 166.6 10.5 59.7 29.1 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.289 104.8 -69.1 57.6-144.2 7.9 59.5 31.8 31 47 A N T 4 S+ 0 0 6 -29,-2.0 26,-0.8 2,-0.1 -7,-0.3 0.308 132.3 47.2-123.7 6.8 4.8 57.9 30.6 32 48 A L T > S- 0 0 1 -30,-2.2 4,-1.6 -3,-0.5 3,-0.5 0.633 82.3-171.8-116.2 -20.6 3.7 60.7 28.3 33 49 A G T < - 0 0 2 -4,-2.0 -1,-0.1 -31,-0.5 -2,-0.1 -0.207 54.8 -33.2 64.5-149.3 6.9 61.5 26.3 34 50 A T T 4 S+ 0 0 99 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.748 137.7 34.5 -84.1 -27.7 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.5 4,-1.5 2,-0.1 3,-0.6 0.787 99.9 72.7 -98.6 -32.4 3.6 64.7 22.6 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.1 0.863 92.1 56.3 -52.6 -44.7 1.3 63.6 25.5 37 53 A P H 3> S+ 0 0 28 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.863 106.3 51.5 -59.7 -38.7 1.8 66.8 27.6 38 54 A S H <> S+ 0 0 37 -3,-0.6 4,-1.5 -4,-0.3 -2,-0.2 0.888 112.2 45.0 -64.0 -41.6 0.5 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-1.8 2,-0.2 5,-0.2 0.964 112.9 53.2 -67.9 -44.5 -2.6 67.0 24.3 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.4 1,-0.2 3,-0.2 0.908 105.5 51.9 -57.8 -45.5 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 66 -4,-2.5 4,-2.0 1,-0.2 -1,-0.2 0.914 111.6 47.7 -61.9 -36.7 -3.0 70.7 28.5 42 58 A N H X S+ 0 0 62 -4,-1.5 4,-1.4 2,-0.2 -1,-0.2 0.815 109.7 51.1 -77.6 -26.7 -5.6 71.2 25.8 43 59 A L H X S+ 0 0 0 -4,-1.8 4,-2.7 -3,-0.2 5,-0.4 0.904 109.7 51.6 -73.3 -37.1 -7.9 68.6 27.2 44 60 A E H X S+ 0 0 25 -4,-2.4 4,-1.9 1,-0.2 -2,-0.2 0.883 106.4 54.2 -65.1 -39.8 -7.7 70.3 30.6 45 61 A S H < S+ 0 0 104 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.904 114.2 43.2 -55.2 -39.1 -8.5 73.7 29.0 46 62 A A H < S+ 0 0 33 -4,-1.4 -2,-0.2 1,-0.2 -1,-0.2 0.912 130.0 18.9 -78.1 -45.5 -11.6 72.1 27.6 47 63 A F H < S- 0 0 46 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.467 108.6-112.5-108.9 -2.1 -13.1 70.0 30.4 48 64 A G >X - 0 0 32 -4,-1.9 3,-1.3 -5,-0.4 4,-0.9 0.229 35.3 -78.6 84.6 153.1 -11.3 71.6 33.4 49 65 A K G >4 S+ 0 0 130 1,-0.3 3,-0.7 2,-0.2 -1,-0.1 0.902 133.4 42.1 -53.1 -45.8 -8.6 70.1 35.6 50 66 A D G 34 S+ 0 0 148 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.610 107.7 65.4 -77.9 -8.9 -11.2 68.1 37.7 51 67 A G G <4 S+ 0 0 12 -3,-1.3 -33,-1.5 -35,-0.2 -34,-0.9 0.708 103.1 39.5 -90.2 -18.9 -13.1 67.1 34.5 52 68 A V E << - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.7 -33,-0.2 -0.994 63.6-151.7-136.5 133.7 -10.5 65.0 32.8 53 69 A W E - b 0 19A 25 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.913 12.7-154.2-101.8 133.0 -8.0 62.4 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.1 -35,-0.2 2,-0.4 -0.941 17.1 177.3-107.9 122.5 -4.7 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.7 -33,-2.2 -2,-0.5 -50,-0.2 -0.966 12.8-158.4-132.3 118.2 -3.0 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.5 2,-0.9 -2,-0.4 -33,-0.2 -0.493 30.2-109.2 -89.2 162.0 0.1 57.5 30.6 57 73 A V + 0 0 0 -35,-1.8 -33,-0.4 -26,-0.8 25,-0.1 -0.826 59.9 143.1 -93.3 107.3 1.0 53.8 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.3 23,-0.1 2,-0.1 0.080 30.7 72.0-111.2-132.8 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 47 1,-0.3 19,-0.1 -2,-0.1 -2,-0.0 -0.298 116.6 4.0 60.5-119.2 4.7 50.1 34.4 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.644 106.2 99.2 -76.3 -14.0 5.8 47.3 32.1 61 77 A Y < + 0 0 2 -3,-2.3 -1,-0.1 1,-0.2 13,-0.0 -0.610 42.5 167.9 -78.9 102.4 5.7 49.4 29.0 62 78 A R - 0 0 173 -2,-1.3 -35,-0.2 2,-0.1 -1,-0.2 0.504 39.9-133.8 -88.8 -8.0 9.4 50.3 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-2.7 -37,-0.1 2,-0.4 0.905 33.9-176.1 52.3 46.8 9.1 51.7 25.1 64 80 A T > - 0 0 70 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.612 26.1-138.5 -76.3 127.8 12.1 49.7 24.0 65 81 A L G > S+ 0 0 98 -2,-0.4 3,-2.0 1,-0.3 4,-0.2 0.883 99.4 59.7 -55.2 -41.7 13.0 50.6 20.3 66 82 A G G > S+ 0 0 53 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.767 89.9 71.3 -60.8 -25.9 13.8 46.9 19.4 67 83 A D G X S+ 0 0 42 -3,-1.5 3,-1.5 1,-0.3 -1,-0.3 0.648 76.2 80.8 -71.6 -9.1 10.2 45.8 20.3 68 84 A N G < S+ 0 0 19 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.784 88.4 58.7 -61.1 -22.3 8.9 47.6 17.2 69 85 A A G < S+ 0 0 77 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.542 83.0 102.1 -87.0 -7.2 10.1 44.5 15.4 70 86 A L S X S- 0 0 72 -3,-1.5 3,-2.1 -4,-0.1 5,-0.1 -0.354 91.9 -92.3 -72.7 160.9 7.9 42.1 17.4 71 87 A P T 3 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.829 125.0 34.3 -40.0 -51.6 4.6 40.7 15.8 72 88 A R T 3 S- 0 0 81 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.445 118.3-104.1 -92.7 5.5 2.2 43.4 17.1 73 89 A G S < S+ 0 0 0 -3,-2.1 2,-0.3 1,-0.3 36,-0.2 0.591 100.3 41.7 83.9 8.6 4.8 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 -0.936 97.6 -75.5-164.0-177.8 5.3 46.1 20.7 75 91 A S > - 0 0 22 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.507 31.8-120.4 -90.6 162.9 5.7 43.5 23.5 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.879 113.4 58.0 -67.6 -35.4 2.9 41.3 25.0 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.877 104.5 50.2 -61.4 -39.0 3.8 42.8 28.4 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 -18,-0.2 -1,-0.2 0.922 109.5 50.4 -66.7 -41.4 3.1 46.3 27.2 79 95 A I H X S+ 0 0 8 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.932 109.6 51.6 -62.3 -44.0 -0.3 45.3 25.8 80 96 A R H X S+ 0 0 196 -4,-2.3 4,-2.3 2,-0.2 -1,-0.2 0.891 108.0 53.1 -59.1 -39.0 -1.2 43.7 29.1 81 97 A E H X S+ 0 0 54 -4,-1.9 4,-1.4 1,-0.2 -2,-0.2 0.946 110.6 45.6 -64.0 -46.2 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 1 -4,-2.3 4,-1.9 1,-0.2 3,-0.2 0.910 112.3 49.9 -70.3 -36.7 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 31 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.912 106.4 57.0 -67.5 -33.0 -5.5 46.7 28.9 84 100 A G H X S+ 0 0 20 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.853 105.8 50.3 -61.4 -32.7 -5.1 46.7 32.7 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.3 -3,-0.2 -1,-0.2 0.912 110.1 49.9 -73.0 -36.3 -5.4 50.5 32.7 86 102 A F H X S+ 0 0 2 -4,-1.9 4,-2.3 2,-0.2 -2,-0.2 0.895 110.2 50.0 -68.5 -36.7 -8.6 50.2 30.6 87 103 A Q H X S+ 0 0 100 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.916 110.8 50.4 -67.8 -37.2 -10.0 47.6 33.0 88 104 A Q H X S+ 0 0 78 -4,-2.3 4,-2.9 2,-0.2 5,-0.3 0.888 110.2 49.9 -66.1 -36.9 -9.2 49.9 35.9 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 7,-0.2 0.945 110.7 49.4 -64.7 -43.8 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 47 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.850 118.3 39.2 -66.4 -35.0 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 114 -4,-2.0 -2,-0.2 -5,-0.1 -1,-0.2 0.934 119.2 43.8 -79.2 -50.7 -14.2 49.6 37.2 92 108 A K H < S+ 0 0 52 -4,-2.9 -3,-0.2 1,-0.2 -2,-0.2 0.901 132.8 15.8 -59.5 -43.8 -13.2 52.8 39.0 93 109 A a >< + 0 0 4 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 -0.606 64.9 173.9-137.5 74.8 -15.4 55.1 36.9 94 110 A P T 3 S+ 0 0 75 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.754 80.3 50.4 -63.4 -18.5 -18.0 53.2 34.9 95 111 A D T 3 S+ 0 0 146 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.483 84.3 111.2 -96.8 0.8 -19.8 56.4 33.6 96 112 A A < - 0 0 7 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.414 68.5-126.2 -73.3 145.2 -16.7 58.2 32.3 97 113 A T E -c 18 0A 19 -80,-2.8 -78,-2.2 -2,-0.1 2,-0.3 -0.793 29.2-142.6 -84.8 136.7 -16.2 58.6 28.5 98 114 A L E +cd 19 125A 3 26,-2.1 28,-2.6 -2,-0.4 29,-0.5 -0.739 22.2 175.7-104.4 149.8 -12.8 57.3 27.5 99 115 A I E -cd 20 127A 0 -80,-2.2 -78,-2.2 -2,-0.3 2,-0.3 -0.964 9.9-176.6-143.2 160.1 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 2 27,-2.0 29,-1.9 -2,-0.3 2,-0.3 -0.941 11.5 175.6-157.4 168.0 -7.0 57.5 23.9 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.0 -2,-0.3 2,-0.3 -0.986 5.7-167.5-169.5 167.6 -3.9 57.9 21.8 102 118 A G E -cd 23 130A 0 27,-1.5 29,-2.3 -2,-0.3 2,-0.4 -0.976 13.6-141.1-165.4 151.7 -0.4 56.7 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.8 3,-2.2 -2,-0.3 29,-0.2 -0.985 65.3 -42.5-120.3 131.2 2.7 57.8 19.2 104 120 A S T >> S+ 0 0 8 27,-2.6 4,-1.7 -2,-0.4 3,-1.1 -0.256 139.4 9.4 59.9-120.4 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 0.907 132.9 57.9 -57.9 -35.5 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.3 -82,-0.5 -2,-0.3 0.789 101.8 54.2 -65.9 -25.5 2.7 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.5 24,-0.2 -1,-0.2 0.895 109.5 46.6 -74.5 -39.2 0.3 53.8 18.5 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.929 113.4 49.9 -66.3 -41.2 0.9 50.1 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.5 -36,-0.2 5,-0.2 0.936 110.1 50.4 -60.1 -46.8 0.4 49.4 21.4 110 126 A A H X S+ 0 0 2 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.959 113.6 44.7 -55.4 -48.5 -2.8 51.4 21.4 111 127 A A H X S+ 0 0 3 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.877 113.1 50.3 -66.6 -38.0 -4.2 49.6 18.4 112 128 A A H X S+ 0 0 6 -4,-2.5 4,-1.4 2,-0.2 -1,-0.2 0.906 111.8 47.6 -69.6 -39.2 -3.2 46.1 19.7 113 129 A C H X S+ 0 0 0 -4,-2.5 4,-1.4 2,-0.2 -2,-0.2 0.922 111.5 50.2 -67.5 -42.2 -4.8 46.8 23.0 114 130 A I H >< S+ 0 0 2 -4,-2.5 3,-0.6 1,-0.2 -2,-0.2 0.940 107.9 54.5 -64.8 -40.8 -8.1 48.0 21.4 115 131 A E H 3< S+ 0 0 76 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.864 115.0 39.4 -58.9 -35.2 -8.1 45.0 19.2 116 132 A D H 3< S+ 0 0 84 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.591 92.1 113.5 -91.6 -12.1 -8.0 42.7 22.2 117 133 A L S << S- 0 0 10 -4,-1.4 2,-0.2 -3,-0.6 -3,-0.0 -0.232 78.9-100.5 -63.7 146.5 -10.3 44.7 24.5 118 134 A D >> - 0 0 98 1,-0.1 4,-2.6 4,-0.1 3,-1.1 -0.486 37.7-122.9 -58.0 136.3 -13.6 43.4 25.7 119 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.7 2,-0.2 -1,-0.1 0.797 107.2 60.7 -60.8 -32.9 -16.2 45.2 23.4 120 136 A A H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.886 113.9 38.0 -65.0 -31.5 -18.1 46.8 26.3 121 137 A I H X4 S+ 0 0 10 -3,-1.1 3,-1.9 2,-0.2 4,-0.4 0.916 114.6 53.4 -80.8 -45.6 -15.0 48.7 27.3 122 138 A R H >< S+ 0 0 30 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.902 104.1 58.3 -53.5 -39.8 -13.7 49.3 23.7 123 139 A D T 3< S+ 0 0 93 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.604 95.5 63.3 -70.9 -11.4 -17.1 50.8 22.9 124 140 A K T < S+ 0 0 60 -3,-1.9 -26,-2.1 -4,-0.2 2,-1.1 0.496 77.0 98.1 -84.4 -10.2 -16.7 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.4 3,-0.1 -0.685 55.8-172.2 -81.8 104.6 -13.6 54.9 23.8 126 142 A A E - 0 0 3 -28,-2.6 2,-0.3 -2,-1.1 -27,-0.2 0.705 64.2 -3.2 -71.2 -24.1 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.940 56.7-160.5-166.9 150.3 -12.1 58.7 19.9 128 144 A T E -de 100 151A 0 22,-2.4 24,-2.1 -2,-0.3 2,-0.4 -0.998 5.7-158.8-135.8 138.9 -8.5 57.6 19.4 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.5 -2,-0.4 2,-0.4 -0.958 7.2-170.0-119.3 138.4 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.3 24,-2.9 -2,-0.4 2,-0.4 -0.992 2.4-165.0-127.3 128.3 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.3 -27,-2.6 -2,-0.4 -24,-0.2 -0.953 76.0 -0.6-114.9 138.5 0.7 59.7 15.4 132 148 A G S S- 0 0 0 22,-2.6 2,-0.6 -2,-0.4 -1,-0.2 0.930 85.7-155.8 51.8 49.7 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 -0.494 10.6-159.0 -67.5 109.9 1.3 54.8 13.3 134 150 A T T 3 S+ 0 0 5 -30,-0.6 4,-0.2 -2,-0.6 3,-0.2 0.673 92.1 45.7 -67.9 -19.3 3.8 52.0 12.7 135 151 A K T 3> S+ 0 0 48 1,-0.1 4,-2.4 2,-0.1 -1,-0.3 0.098 77.9 117.0-107.0 24.0 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 4,-0.3 0.954 81.1 37.3 -58.6 -48.0 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 80 24,-0.3 3,-1.6 -4,-0.3 -1,-0.2 0.969 117.0 50.9 -70.0 -46.5 0.0 50.3 6.0 138 154 A Q T 345S+ 0 0 85 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.821 119.2 36.4 -62.2 -34.9 -0.5 46.8 7.4 139 155 A N T ><5S- 0 0 55 -4,-2.4 3,-1.3 3,-0.1 -1,-0.3 0.300 110.0-120.9 -99.0 8.2 -3.8 47.7 9.0 140 156 A R T < 5S- 0 0 192 -3,-1.6 -3,-0.2 -4,-0.3 -4,-0.1 0.883 70.8 -55.1 52.2 43.9 -4.8 50.1 6.1 141 157 A G T 3 - 0 0 0 3,-0.5 3,-1.9 -2,-0.2 -31,-0.1 -0.975 45.7-106.4-105.1 125.3 -7.6 50.0 14.2 144 160 A P T 3 S+ 0 0 29 0, 0.0 -5,-0.0 0, 0.0 -28,-0.0 -0.274 99.5 4.6 -53.9 133.2 -8.9 46.4 14.1 145 161 A N T 3 S+ 0 0 106 1,-0.1 -23,-0.0 -29,-0.0 -3,-0.0 0.574 109.2 105.1 69.1 17.1 -12.5 46.1 15.5 146 162 A Y S < S- 0 0 6 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.1 -0.982 76.6-100.7-134.6 137.2 -12.9 49.9 16.0 147 163 A P > - 0 0 46 0, 0.0 3,-1.1 0, 0.0 4,-0.3 -0.198 17.9-135.7 -63.3 142.3 -14.9 52.3 13.9 148 164 A A G > S+ 0 0 47 1,-0.2 3,-1.3 2,-0.2 -2,-0.0 0.839 102.8 61.5 -62.2 -32.6 -13.2 54.5 11.3 149 165 A D G 3 S+ 0 0 101 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.710 105.1 47.8 -71.9 -15.0 -15.2 57.6 12.4 150 166 A R G < S+ 0 0 57 -3,-1.1 -22,-2.4 -23,-0.1 2,-0.4 0.399 100.8 82.9-102.1 5.7 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 17 -3,-1.3 2,-0.4 -4,-0.3 -22,-0.2 -0.871 50.9-178.4-109.2 135.7 -10.1 57.0 14.6 152 168 A K E -e 129 0A 81 -24,-2.1 -22,-2.3 -2,-0.4 2,-0.4 -0.978 8.7-165.8-130.9 128.1 -7.8 59.8 13.5 153 169 A V E -e 130 0A 42 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.924 7.5-160.4-114.1 132.7 -4.3 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-2.9 -22,-2.6 -2,-0.4 2,-0.5 -0.964 23.1 162.4-112.7 109.3 -1.6 61.5 11.8 155 171 A b - 0 0 44 -2,-0.6 2,-0.2 -24,-0.2 17,-0.1 -0.976 27.9-142.4-132.9 110.9 1.0 60.1 9.3 156 172 A N > - 0 0 46 -2,-0.5 3,-2.0 15,-0.2 6,-0.2 -0.519 26.5-102.4 -73.6 145.7 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 146 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.489 114.0 26.5 -61.0 128.6 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 44 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.361 84.0 125.6 95.4 -6.9 8.1 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.0 3,-2.2 12,-0.2 4,-0.4 -0.728 47.3-162.4 -88.4 100.5 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-2.0 1,-0.3 3,-1.1 0.707 79.7 69.1 -61.0 -22.2 8.6 55.8 6.6 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.742 95.7 56.9 -71.4 -17.1 6.9 53.9 9.5 162 178 A b G < 5S+ 0 0 8 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.605 104.9 52.4 -83.4 -9.6 3.5 54.8 8.0 163 179 A T G < 5S- 0 0 98 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 -0.029 131.1 -83.6-121.1 29.7 4.5 53.2 4.8 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.561 93.8 108.3 86.2 11.5 5.5 49.8 6.2 165 181 A S < - 0 0 39 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.597 59.7-145.0-109.9 170.7 9.1 50.4 7.3 166 182 A L + 0 0 91 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.152 59.7 124.5-118.4 16.8 10.8 50.7 10.7 167 183 A I - 0 0 101 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.587 57.6-138.2 -74.5 133.8 13.3 53.4 9.5 168 184 A V + 0 0 85 -2,-0.3 2,-0.3 -8,-0.1 -9,-0.1 -0.854 30.4 172.2 -98.9 111.2 13.1 56.6 11.6 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.736 48.5 -92.1-112.0 165.2 13.4 59.6 9.4 170 186 A A G > S+ 0 0 77 1,-0.3 3,-1.8 -2,-0.3 -11,-0.1 0.796 119.3 62.9 -51.7 -37.7 12.9 63.3 10.4 171 187 A P G > S+ 0 0 41 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.763 93.3 66.6 -62.3 -20.4 9.1 63.5 9.5 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.2 1,-0.3 -2,-0.2 0.767 101.5 48.0 -68.7 -21.5 8.6 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.178 93.0 84.6-101.3 16.9 9.7 63.5 14.8 174 190 A A < + 0 0 50 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.171 49.8 104.5-115.9 39.2 7.5 66.3 13.4 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.4 1,-0.1 3,-0.4 0.486 45.4 104.3 -98.0 0.8 4.1 65.7 15.1 176 192 A G H > S+ 0 0 15 -3,-0.3 4,-1.6 1,-0.2 -1,-0.1 0.885 80.3 49.1 -48.8 -53.5 4.3 68.6 17.6 177 193 A P H > S+ 0 0 81 0, 0.0 4,-1.1 0, 0.0 -1,-0.2 0.876 111.9 50.5 -56.1 -39.7 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 33 -3,-0.4 5,-2.5 1,-0.2 3,-0.5 0.917 108.6 50.2 -65.6 -41.6 -0.6 68.1 15.4 179 195 A A H <5S+ 0 0 0 -4,-2.4 -1,-0.2 1,-0.2 -3,-0.1 0.784 112.0 51.0 -65.9 -28.1 -0.4 67.3 19.1 180 196 A R H <5S- 0 0 147 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.690 130.6 -2.1 -78.4 -25.2 -1.0 71.0 19.8 181 197 A G T X5S+ 0 0 27 -4,-1.1 4,-2.7 -3,-0.5 5,-0.2 0.525 124.9 38.1-132.8 -81.4 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 49 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.839 113.5 52.8 -58.5 -38.0 -5.8 68.9 15.4 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.926 114.7 57.1 -64.7 -35.4 -7.0 67.5 20.9 185 201 A E H X S+ 0 0 125 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.938 108.8 45.4 -57.3 -44.8 -9.5 69.2 18.6 186 202 A F H X S+ 0 0 25 -4,-2.6 4,-2.2 2,-0.2 -1,-0.2 0.924 113.9 48.6 -63.5 -48.7 -10.6 65.8 17.3 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 -2,-0.2 0.922 112.3 47.3 -59.8 -42.8 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 22 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.943 111.9 51.5 -65.7 -45.0 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 105 -4,-2.3 4,-1.8 -5,-0.3 -1,-0.2 0.903 110.4 47.9 -60.4 -40.9 -15.2 67.0 19.4 190 206 A K H X S+ 0 0 44 -4,-2.2 4,-1.2 2,-0.2 -1,-0.2 0.872 112.0 49.8 -69.9 -34.7 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.2 4,-2.7 -5,-0.2 3,-0.5 0.957 112.4 46.9 -66.5 -47.4 -16.3 63.5 23.5 192 208 A R H 3X S+ 0 0 106 -4,-2.8 4,-2.4 1,-0.2 -2,-0.2 0.823 102.8 65.6 -67.3 -25.8 -18.9 66.3 23.0 193 209 A A H 3< S+ 0 0 78 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.909 116.3 26.9 -61.3 -39.4 -20.6 64.2 20.3 194 210 A V H << S+ 0 0 83 -4,-1.2 -2,-0.2 -3,-0.5 -1,-0.2 0.782 130.2 39.3 -95.9 -26.3 -21.6 61.7 22.8 195 211 A R H < S- 0 0 104 -4,-2.7 2,-0.2 1,-0.3 -3,-0.2 0.666 90.3-146.1 -94.3 -17.1 -21.8 63.8 26.0 196 212 A G < 0 0 40 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.1 -0.580 360.0 360.0 76.3-150.3 -23.3 66.9 24.6 197 213 A S 0 0 147 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 0.301 360.0 360.0-160.6 360.0 -21.9 69.9 26.4