==== 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) 17-NOV-95 1XZA . 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) . 8534.0 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 . 10 5.1 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 0 231 0, 0.0 39,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-124.5 4.5 67.3 32.6 2 18 A T + 0 0 41 30,-0.1 30,-2.3 28,-0.1 29,-2.3 0.533 360.0 53.8 -79.8 -4.9 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 -0.990 58.9 166.6-126.0 127.1 4.3 61.6 34.0 4 20 A R + 0 0 39 -2,-0.5 52,-2.4 1,-0.0 3,-0.1 -0.988 11.9 167.7-140.8 126.1 0.7 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 -0.265 24.2 142.1-128.3 48.6 -1.1 59.0 36.7 6 22 A D H > S+ 0 0 34 48,-2.2 4,-1.1 1,-0.2 49,-0.2 0.809 73.2 48.5 -65.0 -31.8 -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 0.923 114.8 44.0 -71.7 -45.9 -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,-0.1 0.913 122.4 39.0 -63.4 -40.7 -4.2 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 0.687 96.1 110.9 -84.2 -15.1 -4.1 58.2 41.8 10 26 A G < - 0 0 14 -4,-1.1 2,-0.5 -5,-0.3 5,-0.1 -0.202 70.0-116.1 -74.5 146.5 -7.7 59.2 41.4 11 27 A N > - 0 0 115 3,-0.3 3,-1.7 1,-0.1 -1,-0.1 -0.661 11.7-146.3 -81.8 127.0 -10.5 58.9 43.9 12 28 A S G > S+ 0 0 75 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.756 97.7 62.6 -58.7 -30.6 -13.3 56.6 42.9 13 29 A A G 3 S+ 0 0 104 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.627 111.8 36.6 -74.0 -14.0 -15.8 58.8 44.7 14 30 A S G < S+ 0 0 80 -3,-1.7 -1,-0.3 2,-0.0 -3,-0.3 -0.477 82.2 179.6-138.4 64.6 -15.0 61.7 42.5 15 31 A a < - 0 0 44 -3,-0.7 -3,-0.1 77,-0.1 2,-0.1 -0.346 29.1-119.5 -60.9 140.7 -14.5 60.3 39.0 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.408 18.7-125.6 -70.3 161.7 -13.6 62.7 36.2 17 33 A D S S+ 0 0 92 34,-0.9 80,-2.9 33,-0.2 2,-0.4 0.710 95.0 39.8 -77.3 -24.5 -16.1 62.6 33.3 18 34 A V E -bc 52 97A 1 33,-1.5 35,-2.6 78,-0.2 2,-0.5 -0.995 65.8-166.3-131.8 130.6 -13.4 61.9 30.7 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.1 -2,-0.4 2,-0.5 -0.985 5.4-163.9-122.4 125.8 -10.4 59.6 31.0 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.9 -2,-0.5 2,-0.5 -0.922 2.5-169.5-110.0 124.4 -7.5 59.8 28.5 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.4 -2,-0.5 2,-0.4 -0.969 12.8-176.8-118.7 125.0 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-1.8 -2,-0.5 2,-0.5 -0.970 18.5-154.0-131.4 134.0 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.9 -2,-0.4 9,-0.1 -0.915 20.1-140.3-110.8 129.9 1.1 55.6 25.2 24 40 A R - 0 0 22 -2,-0.5 82,-0.4 7,-0.4 9,-0.1 -0.099 22.0 -98.7 -78.7 172.2 4.4 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.8 80,-0.2 79,-0.1 -0.286 57.7 -56.9 -83.4-179.7 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 -0.255 118.8 -0.5 -65.2 138.1 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 114 36,-2.8 -1,-0.3 35,-0.2 37,-0.1 0.517 94.9 143.2 66.0 7.8 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 -0.417 47.4-111.4 -79.3 161.4 10.6 58.7 25.5 29 45 A T S > S+ 0 0 94 -3,-0.1 4,-2.0 -2,-0.1 3,-0.5 -0.375 71.2 1.3 -94.4 167.8 10.6 59.7 29.1 30 46 A G T 4 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.268 104.8 -69.8 57.5-145.3 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.3 26,-0.8 2,-0.1 -7,-0.4 0.341 132.5 48.3-122.3 5.6 4.8 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.6 -3,-0.5 3,-0.5 0.601 82.6-171.3-114.0 -20.5 3.7 60.7 28.3 33 49 A G T < - 0 0 2 -4,-2.0 -2,-0.1 -31,-0.6 -1,-0.1 -0.163 54.3 -34.2 62.7-150.9 6.9 61.5 26.4 34 50 A T T 4 S+ 0 0 96 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.762 137.2 34.7 -83.1 -29.0 7.2 64.5 24.0 35 51 A L T >> S+ 0 0 9 -3,-0.5 4,-1.5 2,-0.1 3,-0.6 0.799 99.5 72.0 -96.1 -33.8 3.6 64.7 22.6 36 52 A G H 3X S+ 0 0 0 -4,-1.6 4,-2.9 1,-0.2 5,-0.1 0.853 91.7 57.9 -54.7 -43.2 1.3 63.7 25.5 37 53 A P H 3> S+ 0 0 26 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.875 106.2 50.2 -56.6 -40.8 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 38 -3,-0.6 4,-1.4 -4,-0.3 -2,-0.2 0.890 112.8 45.8 -64.8 -39.6 0.5 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 5,-0.2 0.958 112.0 52.7 -68.7 -43.9 -2.6 67.0 24.3 40 56 A A H X S+ 0 0 0 -4,-2.9 4,-2.6 1,-0.2 3,-0.3 0.940 106.2 51.6 -57.2 -48.9 -3.2 66.9 28.1 41 57 A S H X S+ 0 0 66 -4,-2.5 4,-2.1 1,-0.3 -1,-0.2 0.885 111.3 47.7 -58.8 -35.1 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 64 -4,-1.4 4,-1.5 2,-0.2 -1,-0.3 0.846 110.5 51.2 -79.9 -26.6 -5.6 71.3 25.8 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 -3,-0.3 5,-0.3 0.913 110.0 50.6 -71.9 -38.8 -7.9 68.6 27.2 44 60 A E H X S+ 0 0 24 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.887 106.9 54.1 -64.5 -41.2 -7.7 70.3 30.6 45 61 A S H < S+ 0 0 103 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.894 114.3 42.9 -56.4 -38.6 -8.5 73.6 29.1 46 62 A A H < S+ 0 0 33 -4,-1.5 -2,-0.2 1,-0.2 -1,-0.2 0.898 130.6 18.8 -77.9 -42.5 -11.6 72.1 27.6 47 63 A F H < S- 0 0 45 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.459 108.3-111.9-110.0 -6.4 -13.0 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.2 4,-1.2 -5,-0.3 3,-0.8 0.165 33.8 -81.5 86.5 153.7 -11.3 71.5 33.4 49 65 A K T 34 S+ 0 0 131 1,-0.3 3,-0.3 2,-0.2 -1,-0.1 0.872 134.1 42.5 -60.0 -37.9 -8.6 69.9 35.7 50 66 A D T 34 S+ 0 0 148 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.634 108.4 64.1 -82.1 -11.0 -11.2 68.0 37.7 51 67 A G T <4 S+ 0 0 11 -3,-0.8 -33,-1.5 -35,-0.2 -34,-0.9 0.739 104.3 38.9 -87.3 -24.1 -13.1 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-1.2 2,-0.5 -3,-0.3 -33,-0.2 -0.985 63.0-152.3-131.3 136.4 -10.4 65.0 32.8 53 69 A W E - b 0 19A 24 -35,-2.6 -33,-2.9 -2,-0.4 2,-0.5 -0.920 13.5-153.4-103.4 132.3 -8.0 62.4 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.918 16.9 178.6-104.4 123.5 -4.7 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.1 -2,-0.5 -50,-0.2 -0.958 11.5-160.0-131.5 116.5 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.8 -2,-0.4 -33,-0.2 -0.481 30.2-109.6 -87.5 164.0 0.1 57.5 30.6 57 73 A V + 0 0 0 -35,-1.8 -33,-0.3 -26,-0.8 25,-0.1 -0.832 59.9 141.4 -96.8 109.8 1.0 53.9 30.1 58 74 A G > + 0 0 16 -2,-0.8 3,-2.6 23,-0.1 5,-0.1 0.046 31.0 73.7-114.6-129.8 4.0 53.2 32.4 59 75 A G T 3 S+ 0 0 48 1,-0.3 19,-0.1 -2,-0.1 -2,-0.0 -0.306 117.1 3.6 59.5-120.3 4.7 50.1 34.4 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.624 107.2 99.4 -75.8 -14.3 5.8 47.3 32.2 61 77 A Y < + 0 0 3 -3,-2.6 -1,-0.1 1,-0.2 13,-0.0 -0.652 42.3 168.7 -80.2 103.8 5.7 49.5 29.0 62 78 A R - 0 0 170 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.419 40.0-133.2 -87.8 -9.0 9.4 50.3 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-2.8 -37,-0.1 2,-0.5 0.906 35.7-176.6 54.2 48.3 9.0 51.8 25.2 64 80 A T > - 0 0 68 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.663 26.7-139.3 -80.6 128.1 12.1 49.8 24.0 65 81 A L G > S+ 0 0 100 -2,-0.5 3,-1.9 1,-0.3 4,-0.2 0.866 98.9 60.0 -53.3 -43.2 13.0 50.5 20.4 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.796 90.1 71.4 -58.0 -28.5 13.8 46.9 19.5 67 83 A D G X S+ 0 0 42 -3,-1.5 3,-1.4 1,-0.3 -1,-0.3 0.629 76.3 80.3 -71.6 -7.3 10.2 45.9 20.4 68 84 A N G < S+ 0 0 17 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.779 88.8 57.8 -62.0 -24.6 8.9 47.6 17.2 69 85 A A G < S+ 0 0 78 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.507 83.0 104.8 -86.7 -6.9 10.1 44.5 15.4 70 86 A L S X S- 0 0 69 -3,-1.4 3,-2.5 -4,-0.2 5,-0.1 -0.396 91.6 -93.8 -72.2 158.7 7.9 42.1 17.4 71 87 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.815 125.0 34.2 -40.9 -48.7 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 84 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.410 118.4-104.3 -94.9 7.3 2.3 43.4 17.1 73 89 A G S < S+ 0 0 0 -3,-2.5 2,-0.3 1,-0.3 36,-0.2 0.594 99.6 42.8 82.8 9.5 4.8 46.2 16.9 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.3 -0.934 96.4 -74.6-164.0-179.1 5.3 46.1 20.7 75 91 A S > - 0 0 22 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.508 30.9-121.5 -88.3 160.0 5.7 43.5 23.5 76 92 A S H > S+ 0 0 103 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.889 113.9 56.2 -60.9 -40.3 3.0 41.3 25.1 77 93 A A H > S+ 0 0 51 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.894 105.0 51.0 -61.4 -38.0 3.8 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.919 109.4 49.7 -68.7 -39.7 3.1 46.3 27.2 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.8 2,-0.2 -2,-0.2 0.930 109.9 51.9 -62.8 -43.3 -0.3 45.3 25.8 80 96 A R H X S+ 0 0 200 -4,-2.3 4,-2.5 1,-0.2 -2,-0.2 0.912 108.2 52.5 -59.6 -41.0 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 55 -4,-2.1 4,-1.5 2,-0.2 -1,-0.2 0.939 112.2 43.4 -61.8 -47.0 -0.3 46.9 31.0 82 98 A M H X S+ 0 0 0 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.907 112.1 53.5 -71.3 -33.8 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 31 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.927 107.1 52.8 -62.3 -42.3 -5.4 46.5 28.9 84 100 A G H X S+ 0 0 22 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.850 107.1 52.4 -63.0 -31.7 -5.1 46.6 32.7 85 101 A L H X S+ 0 0 1 -4,-1.5 4,-2.4 2,-0.2 -1,-0.2 0.919 109.6 47.4 -72.1 -40.8 -5.4 50.4 32.7 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 2,-0.2 -2,-0.2 0.899 112.8 49.9 -65.3 -40.4 -8.6 50.3 30.5 87 103 A Q H X S+ 0 0 96 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.921 110.0 51.0 -66.2 -38.0 -10.0 47.7 32.9 88 104 A Q H X S+ 0 0 80 -4,-2.5 4,-3.0 2,-0.2 5,-0.3 0.912 110.3 49.9 -61.6 -39.6 -9.1 49.9 35.9 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 7,-0.2 0.931 109.9 50.0 -63.5 -43.3 -10.9 52.8 34.2 90 106 A N H < S+ 0 0 46 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.858 117.3 40.1 -65.7 -37.2 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 115 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.940 119.2 43.7 -76.9 -49.9 -14.1 49.5 37.2 92 108 A K H < S+ 0 0 52 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.890 132.6 16.2 -63.2 -41.8 -13.2 52.8 38.9 93 109 A a >< + 0 0 4 -4,-2.6 3,-1.8 -5,-0.3 -1,-0.2 -0.595 64.5 174.3-138.8 75.3 -15.4 55.1 36.8 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.738 81.0 49.4 -57.9 -21.6 -18.0 53.2 34.9 95 111 A D T 3 S+ 0 0 144 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.462 84.4 109.8 -98.3 2.2 -19.7 56.4 33.6 96 112 A A < - 0 0 7 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.439 69.2-124.9 -77.8 147.8 -16.7 58.2 32.3 97 113 A T E -c 18 0A 18 -80,-2.9 -78,-2.3 -2,-0.1 2,-0.3 -0.794 29.5-143.5 -85.8 136.6 -16.2 58.6 28.5 98 114 A L E +cd 19 125A 2 26,-2.1 28,-2.4 -2,-0.4 29,-0.5 -0.717 20.7 178.2-103.0 154.6 -12.8 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-2.1 -78,-2.1 -2,-0.3 2,-0.3 -0.966 9.6-167.3-146.6 156.4 -10.4 58.5 24.8 100 116 A A E +cd 21 128A 0 27,-2.2 29,-1.9 -2,-0.3 2,-0.3 -0.911 10.3 172.7-144.0 165.1 -7.0 57.2 23.8 101 117 A G E -cd 22 129A 0 -80,-1.4 -78,-2.2 -2,-0.3 2,-0.3 -0.981 3.8-176.6-166.3 163.4 -3.8 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.974 15.6-140.8-163.6 158.0 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-1.9 3,-2.2 -2,-0.3 29,-0.2 -0.991 64.9 -40.4-126.5 131.2 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 8 27,-2.6 4,-1.9 -2,-0.4 3,-1.2 -0.280 139.3 9.1 61.0-125.1 5.0 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 0.899 133.7 57.1 -53.2 -37.2 5.5 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.6 -82,-0.4 -2,-0.3 0.794 102.1 53.7 -65.8 -26.3 2.7 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.4 24,-0.2 -1,-0.2 0.913 110.7 45.9 -72.4 -41.6 0.3 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.9 4,-2.6 2,-0.2 -2,-0.2 0.914 114.2 49.8 -61.8 -44.2 1.0 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 -5,-0.2 -2,-0.2 0.946 110.1 49.2 -59.3 -47.4 0.4 49.5 21.4 110 126 A A H X S+ 0 0 0 -4,-2.6 4,-2.8 1,-0.2 5,-0.2 0.930 113.0 47.8 -61.4 -42.0 -2.8 51.4 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.909 113.1 47.2 -65.8 -40.9 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.6 4,-1.8 2,-0.2 -2,-0.2 0.942 113.8 48.3 -66.4 -42.7 -3.1 46.1 19.7 113 129 A C H X S+ 0 0 0 -4,-2.8 4,-1.6 1,-0.2 3,-0.3 0.953 112.1 47.3 -62.1 -48.7 -4.7 46.9 23.0 114 130 A I H < S+ 0 0 0 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.882 109.4 55.1 -64.9 -37.5 -8.0 48.2 21.5 115 131 A E H < S+ 0 0 72 -4,-2.2 -1,-0.3 -5,-0.2 -2,-0.2 0.886 114.1 40.5 -59.7 -39.0 -8.2 45.2 19.2 116 132 A D H < S+ 0 0 74 -4,-1.8 -1,-0.2 -3,-0.3 -2,-0.2 0.673 92.3 113.6 -85.0 -17.9 -7.9 42.8 22.2 117 133 A L S < S- 0 0 6 -4,-1.6 2,-0.2 -3,-0.2 -3,-0.0 -0.131 80.2 -97.9 -58.5 144.8 -10.2 44.8 24.5 118 134 A D >> - 0 0 93 1,-0.1 4,-2.6 4,-0.1 3,-1.4 -0.482 37.6-124.4 -55.0 135.3 -13.6 43.5 25.7 119 135 A S H 3> S+ 0 0 57 1,-0.3 4,-2.7 2,-0.2 -1,-0.1 0.821 106.8 61.6 -61.4 -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 0.853 113.9 37.0 -64.3 -28.4 -18.1 46.7 26.2 121 137 A I H X4 S+ 0 0 11 -3,-1.4 3,-2.0 2,-0.2 4,-0.4 0.877 114.3 54.7 -85.3 -44.6 -15.0 48.7 27.2 122 138 A R H >< S+ 0 0 26 -4,-2.6 3,-2.1 1,-0.3 -2,-0.2 0.922 102.7 59.1 -52.7 -40.9 -13.8 49.3 23.7 123 139 A D T 3< S+ 0 0 96 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.603 95.8 62.5 -70.1 -10.7 -17.1 50.8 22.8 124 140 A K T < S+ 0 0 61 -3,-2.0 -26,-2.1 -5,-0.1 2,-1.2 0.497 76.8 97.9 -86.6 -9.5 -16.7 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-2.1 -26,-0.2 -4,-0.4 3,-0.1 -0.676 55.2-172.6 -83.4 103.7 -13.6 54.9 23.8 126 142 A A E + 0 0 2 -28,-2.4 2,-0.3 -2,-1.2 -1,-0.2 0.708 64.8 1.1 -70.1 -21.7 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.2 -3,-0.1 2,-0.4 -0.946 56.9-162.8-167.6 143.0 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.6 24,-2.1 -2,-0.3 2,-0.4 -0.999 6.8-159.4-131.4 138.0 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.6 -2,-0.4 2,-0.4 -0.952 6.6-169.4-118.3 135.5 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.5 24,-2.6 -2,-0.4 2,-0.4 -0.988 1.8-165.7-124.6 129.9 -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 -0.946 75.9 -1.0-116.8 136.1 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.6 2,-0.7 -2,-0.4 -1,-0.2 0.938 85.8-154.5 52.9 49.0 3.4 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.468 11.3-159.9 -64.3 106.9 1.4 54.8 13.3 134 150 A T T 3 S+ 0 0 4 -2,-0.7 4,-0.2 -30,-0.6 3,-0.2 0.667 92.0 44.8 -66.9 -17.5 3.9 52.0 12.8 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.7 2,-0.1 6,-0.3 0.076 78.5 116.8-107.4 22.2 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 34 -3,-2.0 5,-2.5 25,-0.4 4,-0.4 0.958 81.4 37.2 -58.8 -46.4 -0.5 52.2 9.3 137 153 A L T >45S+ 0 0 81 24,-0.3 3,-1.2 -4,-0.3 -1,-0.2 0.957 117.6 50.1 -71.4 -44.5 0.1 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 0.864 120.1 36.2 -65.2 -36.3 -0.4 46.8 7.5 139 155 A N T ><5S- 0 0 56 -4,-2.7 3,-1.2 3,-0.1 -1,-0.3 0.338 109.5-121.9 -97.3 6.7 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 189 -3,-1.2 -3,-0.2 -4,-0.4 -4,-0.1 0.884 70.9 -53.9 54.1 43.0 -4.7 50.1 6.2 141 157 A G T 3 - 0 0 0 3,-0.4 3,-1.9 -2,-0.3 -31,-0.1 -0.979 46.5-108.7-103.6 122.9 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 33 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.284 99.3 7.9 -52.7 135.4 -9.0 46.3 14.1 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.515 109.3 102.9 70.7 11.8 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 4 -3,-1.9 -3,-0.4 -23,-0.0 -1,-0.2 -0.972 77.2-103.0-130.5 138.4 -12.8 49.8 16.1 147 163 A P > - 0 0 47 0, 0.0 3,-1.2 0, 0.0 4,-0.3 -0.270 16.5-135.1 -66.4 145.4 -14.8 52.3 13.8 148 164 A A G > S+ 0 0 47 1,-0.3 3,-1.3 2,-0.2 -2,-0.0 0.810 103.1 62.8 -64.3 -33.6 -13.1 54.5 11.3 149 165 A D G 3 S+ 0 0 100 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.696 105.1 47.1 -70.3 -15.9 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 58 -3,-1.2 -22,-2.6 -23,-0.1 2,-0.4 0.378 101.7 83.4-100.2 2.9 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 16 -3,-1.3 2,-0.4 -4,-0.3 -22,-0.2 -0.857 51.8-177.6-106.8 138.7 -10.1 57.0 14.6 152 168 A K E -e 129 0A 78 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.974 8.2-165.9-133.7 124.0 -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 -0.905 7.3-162.3-110.3 133.8 -4.3 59.0 12.1 154 170 A F E +e 131 0A 20 -24,-2.6 -22,-2.6 -2,-0.4 2,-0.5 -0.977 22.3 162.5-115.0 107.6 -1.5 61.6 11.8 155 171 A b - 0 0 45 -2,-0.6 2,-0.2 -24,-0.2 17,-0.1 -0.974 28.5-141.8-131.7 109.8 1.1 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.5 3,-2.2 15,-0.2 6,-0.2 -0.509 27.4-100.5 -69.7 143.5 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 145 1,-0.3 3,-0.1 -2,-0.2 -1,-0.1 -0.401 114.1 24.7 -58.6 130.9 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.469 84.0 128.5 89.7 -1.6 8.1 60.9 4.3 159 175 A D X - 0 0 3 -3,-2.2 3,-2.2 12,-0.2 4,-0.4 -0.747 45.8-162.7 -88.3 101.8 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-2.2 1,-0.3 3,-1.1 0.712 79.5 68.9 -60.9 -22.9 8.6 55.8 6.6 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.7 1,-0.2 -25,-0.4 0.761 96.3 56.8 -72.1 -17.8 7.0 53.9 9.5 162 178 A b G < 5S+ 0 0 9 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.590 104.6 53.4 -82.5 -9.4 3.6 54.8 8.0 163 179 A T G < 5S- 0 0 94 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.038 130.7 -83.5-119.1 27.6 4.5 53.2 4.8 164 180 A G T < 5S+ 0 0 36 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.498 94.5 108.4 92.2 4.7 5.5 49.7 6.1 165 181 A S < - 0 0 38 -5,-2.2 -1,-0.3 2,-0.1 -2,-0.1 -0.574 59.9-145.3-107.5 171.0 9.1 50.4 7.2 166 182 A L + 0 0 90 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.197 59.3 123.8-117.3 17.0 10.8 50.7 10.6 167 183 A I - 0 0 101 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.575 57.7-137.6 -76.8 134.7 13.3 53.4 9.6 168 184 A V + 0 0 83 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.841 30.7 171.8 -97.8 113.1 13.1 56.6 11.6 169 185 A A > - 0 0 28 -2,-0.7 3,-2.2 -11,-0.1 4,-0.4 -0.738 48.6 -92.4-114.3 166.8 13.4 59.6 9.4 170 186 A A G > S+ 0 0 77 1,-0.3 3,-1.8 -2,-0.2 -11,-0.1 0.787 119.7 62.9 -54.7 -38.4 12.9 63.4 10.3 171 187 A P G > S+ 0 0 40 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.749 94.1 66.4 -59.0 -21.0 9.1 63.6 9.5 172 188 A H G < S+ 0 0 4 -3,-2.2 3,-0.3 1,-0.3 -2,-0.2 0.757 101.3 47.9 -69.5 -23.3 8.6 60.9 12.3 173 189 A L G < S+ 0 0 118 -3,-1.8 3,-0.3 -4,-0.4 -1,-0.3 0.141 93.1 84.3-100.9 19.8 9.7 63.5 14.8 174 190 A A < + 0 0 49 -3,-1.2 4,-0.2 1,-0.2 -1,-0.2 -0.087 48.4 105.6-119.0 38.9 7.5 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.3 4,-2.2 1,-0.2 3,-0.3 0.459 45.4 105.5 -96.0 2.3 4.1 65.7 15.1 176 192 A G H > S+ 0 0 17 -3,-0.3 4,-1.7 1,-0.2 3,-0.2 0.909 80.6 48.2 -45.0 -56.9 4.4 68.7 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.886 111.8 50.5 -55.3 -42.3 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 34 -3,-0.3 5,-2.6 -4,-0.2 3,-0.3 0.887 108.4 50.6 -64.1 -40.4 -0.6 68.1 15.4 179 195 A A H <5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -3,-0.1 0.803 112.0 50.4 -68.6 -27.5 -0.4 67.3 19.1 180 196 A R H <5S+ 0 0 146 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.712 130.0 1.0 -77.6 -25.8 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.2 4,-2.5 -3,-0.3 5,-0.2 0.558 125.2 34.5-129.9 -80.9 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.844 113.6 54.6 -64.2 -32.9 -5.9 69.0 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-3.1 0, 0.0 5,-0.3 0.928 115.3 56.9 -59.2 -38.7 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 126 -4,-2.5 4,-2.4 1,-0.2 -2,-0.2 0.931 108.8 45.2 -55.8 -45.2 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 23 -4,-2.6 4,-2.6 2,-0.2 -1,-0.2 0.927 114.0 48.6 -62.7 -50.4 -10.6 65.7 17.3 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.931 112.5 47.6 -59.4 -44.4 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 24 -4,-3.1 4,-2.7 1,-0.2 5,-0.2 0.928 111.7 50.6 -62.5 -45.5 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 105 -4,-2.4 4,-2.1 -5,-0.3 -1,-0.2 0.926 110.9 48.5 -59.9 -42.9 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 44 -4,-2.6 4,-1.1 2,-0.2 -1,-0.2 0.871 111.7 49.4 -68.6 -34.3 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.3 4,-2.5 -5,-0.2 3,-0.7 0.964 112.9 46.5 -67.5 -47.3 -16.3 63.5 23.5 192 208 A R H 3X S+ 0 0 104 -4,-2.7 4,-2.7 1,-0.2 -2,-0.2 0.838 102.6 65.8 -65.9 -26.8 -18.8 66.3 23.0 193 209 A A H 3< S+ 0 0 77 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.898 116.5 27.1 -63.3 -35.9 -20.5 64.2 20.2 194 210 A V H << S+ 0 0 83 -4,-1.1 -2,-0.2 -3,-0.7 -1,-0.2 0.751 130.0 39.3 -98.4 -23.7 -21.5 61.6 22.8 195 211 A R H < S- 0 0 102 -4,-2.5 -3,-0.2 1,-0.3 2,-0.2 0.667 89.8-146.3 -96.9 -16.0 -21.7 63.7 26.0 196 212 A G < 0 0 41 -4,-2.7 -1,-0.3 -5,-0.3 -2,-0.1 -0.531 360.0 360.0 75.4-152.5 -23.3 66.9 24.6 197 213 A S 0 0 149 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 0.272 360.0 360.0-161.4 360.0 -21.9 69.9 26.5