==== 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 1XZG . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR A.NICOLAS,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8464.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 132 67.0 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 . 9 4.6 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 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 0 198 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 11.6 4.8 67.3 33.0 2 18 A T + 0 0 50 1,-0.1 30,-2.3 30,-0.1 29,-2.0 0.497 360.0 61.1 -82.3 -3.3 5.9 64.0 31.4 3 19 A T + 0 0 80 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.988 57.4 166.1-124.1 126.9 4.4 61.7 34.0 4 20 A R + 0 0 46 -2,-0.4 52,-2.4 1,-0.0 3,-0.1 -0.993 11.3 167.8-139.1 126.6 0.7 61.7 34.8 5 21 A D B > +A 55 0A 47 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.268 24.5 142.0-129.0 50.1 -1.0 59.0 36.8 6 22 A D H > S+ 0 0 33 48,-2.2 4,-1.5 1,-0.2 49,-0.2 0.824 72.5 49.0 -67.2 -30.8 -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 0.939 114.9 43.5 -73.3 -45.0 -6.4 57.3 36.9 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.915 122.8 39.3 -65.3 -39.4 -4.2 55.3 39.4 9 25 A N H < S+ 0 0 127 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.732 95.3 111.3 -82.7 -19.3 -4.1 58.2 41.8 10 26 A G S < S- 0 0 14 -4,-1.5 2,-0.5 -5,-0.3 5,-0.1 -0.138 70.5-114.8 -70.4 143.6 -7.7 59.3 41.4 11 27 A N > - 0 0 115 3,-0.2 3,-1.8 1,-0.2 -1,-0.1 -0.656 13.5-146.4 -77.5 125.3 -10.5 59.0 44.0 12 28 A S G > S+ 0 0 71 -2,-0.5 3,-0.7 1,-0.3 -1,-0.2 0.781 97.9 60.6 -60.4 -30.1 -13.2 56.6 43.0 13 29 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.658 111.8 39.2 -75.6 -14.3 -15.8 58.8 44.8 14 30 A S G < S+ 0 0 84 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.2 -0.433 82.8 177.6-132.6 62.6 -15.0 61.7 42.6 15 31 A a < - 0 0 45 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.301 29.7-120.0 -60.5 140.0 -14.5 60.2 39.2 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.424 17.0-127.6 -72.7 159.2 -13.7 62.6 36.3 17 33 A D S S+ 0 0 91 34,-0.7 80,-2.9 33,-0.2 2,-0.4 0.708 95.0 40.9 -79.0 -22.8 -16.2 62.5 33.3 18 34 A V E -bc 52 97A 2 33,-1.4 35,-2.4 78,-0.2 2,-0.5 -0.997 66.4-168.3-129.7 132.1 -13.4 61.9 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.0 -2,-0.4 2,-0.5 -0.990 6.0-162.5-124.2 125.9 -10.4 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.9 -2,-0.5 2,-0.5 -0.925 2.6-168.6-109.8 126.3 -7.5 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.6 -2,-0.5 2,-0.4 -0.966 12.5-176.9-119.7 123.6 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-2.0 -2,-0.5 2,-0.5 -0.976 17.7-154.4-129.9 134.9 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.8 -2,-0.4 87,-0.1 -0.919 20.3-140.3-111.2 125.5 1.1 55.5 25.2 24 40 A R - 0 0 20 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.112 21.5 -98.4 -75.9 173.9 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 -0.252 57.7 -57.9 -86.2 177.1 7.0 56.5 21.7 26 42 A S T 3 S- 0 0 22 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.269 118.3 -0.6 -61.0 138.6 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 117 36,-2.7 -1,-0.3 35,-0.2 2,-0.1 0.530 94.1 148.2 63.4 8.8 12.9 55.7 24.3 28 44 A E < - 0 0 28 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.425 46.7-108.4 -78.1 153.5 10.7 58.7 25.5 29 45 A A S > S- 0 0 65 -2,-0.1 4,-1.9 3,-0.1 3,-0.4 -0.334 74.5 -5.5 -79.4 159.5 10.8 60.0 29.1 30 46 A G T 4 S- 0 0 34 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.225 103.9 -67.9 59.1-146.8 8.1 59.6 31.8 31 47 A N T 4 S+ 0 0 7 -29,-2.0 26,-0.7 2,-0.1 -7,-0.4 0.361 133.2 47.2-119.0 6.0 4.9 58.0 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.7 -3,-0.4 3,-0.5 0.589 83.8-172.3-114.5 -18.1 3.7 60.8 28.3 33 49 A G T < - 0 0 3 -4,-1.9 -2,-0.1 -31,-0.6 -1,-0.1 -0.154 54.4 -32.5 60.0-146.2 7.0 61.5 26.4 34 50 A T T 4 S+ 0 0 97 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.785 137.7 33.1 -85.6 -28.3 7.2 64.4 24.0 35 51 A L T > S+ 0 0 10 -3,-0.5 4,-1.6 2,-0.1 3,-0.5 0.798 100.1 73.3 -98.6 -32.2 3.6 64.7 22.6 36 52 A G H X S+ 0 0 0 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.856 91.4 57.0 -54.1 -44.6 1.4 63.7 25.5 37 53 A P H > S+ 0 0 7 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.893 106.4 51.0 -58.2 -40.1 1.8 66.9 27.7 38 54 A S H > S+ 0 0 36 -3,-0.5 4,-1.4 -4,-0.3 -2,-0.2 0.902 112.0 46.0 -63.7 -40.7 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 1,-0.2 3,-0.2 0.965 111.8 52.5 -67.1 -44.2 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.7 4,-2.5 1,-0.2 -2,-0.2 0.900 105.2 53.0 -59.2 -45.8 -3.2 66.9 28.1 41 57 A S H X S+ 0 0 56 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.890 111.0 47.6 -58.8 -37.9 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 64 -4,-1.4 4,-1.6 -3,-0.2 -1,-0.2 0.861 110.0 51.4 -76.4 -31.0 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.6 2,-0.2 5,-0.3 0.924 109.6 51.2 -69.1 -39.3 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 27 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.875 107.2 53.7 -65.1 -37.3 -7.7 70.2 30.7 45 61 A S H < S+ 0 0 101 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.895 114.1 42.6 -59.7 -39.3 -8.6 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 0.897 131.1 19.9 -76.2 -42.1 -11.7 72.1 27.6 47 63 A F H < S- 0 0 47 -4,-2.6 -3,-0.2 1,-0.1 -2,-0.2 0.463 107.6-113.0-109.0 -6.4 -13.0 70.0 30.4 48 64 A G >X - 0 0 33 -4,-2.1 3,-1.1 -5,-0.3 4,-0.9 0.192 34.6 -81.9 83.3 153.1 -11.3 71.6 33.5 49 65 A K T 34 S+ 0 0 126 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.874 133.6 43.7 -58.7 -38.2 -8.7 69.9 35.7 50 66 A D T 34 S+ 0 0 149 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.625 107.4 63.9 -81.8 -10.2 -11.3 68.1 37.7 51 67 A G T <4 S+ 0 0 12 -3,-1.1 -33,-1.4 -35,-0.2 -34,-0.7 0.677 104.8 38.0 -90.3 -16.7 -13.2 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.4 -33,-0.2 -0.997 63.5-150.6-139.2 136.8 -10.5 64.9 32.8 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-3.1 -2,-0.4 2,-0.5 -0.925 13.1-153.2-106.2 130.6 -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 -0.911 16.9 178.6-103.1 123.8 -4.8 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 -0.952 11.8-159.6-132.0 115.4 -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 -0.487 30.4-109.7 -85.8 160.9 0.1 57.6 30.6 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.7 25,-0.1 -0.798 60.1 141.4 -94.1 110.8 1.0 53.9 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.139 30.7 73.8-114.8-129.1 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 -0.275 116.6 3.6 57.7-121.1 4.6 50.1 34.4 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.1 18,-0.1 -1,-0.3 0.609 107.3 99.2 -76.1 -11.7 5.7 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 13,-0.0 -0.679 42.1 167.3 -81.4 104.9 5.7 49.5 29.1 62 78 A R - 0 0 160 -2,-1.1 -35,-0.2 2,-0.1 -1,-0.2 0.418 40.9-132.9 -91.9 -10.6 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 0.888 34.5-174.8 54.7 48.8 9.1 51.7 25.2 64 80 A T > - 0 0 66 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.624 25.6-138.7 -78.0 125.6 12.1 49.7 24.0 65 81 A L G > S+ 0 0 103 -2,-0.4 3,-2.0 1,-0.3 4,-0.2 0.871 99.2 59.2 -50.9 -43.4 13.1 50.5 20.4 66 82 A G G > S+ 0 0 50 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.789 89.7 72.1 -60.8 -28.2 13.7 46.9 19.5 67 83 A D G X S+ 0 0 41 -3,-1.4 3,-1.4 1,-0.3 -1,-0.3 0.647 76.5 79.8 -68.3 -9.2 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 0.802 88.9 57.6 -61.4 -26.2 8.9 47.6 17.2 69 85 A A G < S+ 0 0 77 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.534 83.7 104.1 -84.3 -8.6 10.1 44.5 15.4 70 86 A L S X S- 0 0 73 -3,-1.4 3,-2.3 -4,-0.2 5,-0.1 -0.354 91.4 -93.8 -71.9 159.7 7.9 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 0.832 124.7 34.0 -43.6 -49.8 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 79 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.426 117.7-105.1 -92.4 6.5 2.2 43.3 17.0 73 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.3 36,-0.2 0.586 98.9 43.1 82.2 10.3 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 -0.938 96.3 -75.9-165.0-179.0 5.3 46.1 20.8 75 91 A S > - 0 0 22 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.501 30.1-122.1 -90.5 161.2 5.7 43.5 23.5 76 92 A S H > S+ 0 0 101 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.881 113.7 57.2 -64.5 -36.0 3.0 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.895 105.2 50.4 -62.7 -37.4 3.9 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.922 108.9 51.0 -68.7 -40.2 3.2 46.3 27.2 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.9 1,-0.2 5,-0.2 0.930 108.9 51.8 -62.3 -42.3 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 208 -4,-2.3 4,-2.3 1,-0.2 -1,-0.2 0.899 108.3 53.0 -61.5 -38.3 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 55 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.948 112.5 42.0 -63.3 -48.4 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.912 112.9 53.4 -71.5 -36.7 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 29 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.929 107.1 53.8 -58.7 -40.8 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 22 -4,-2.3 4,-2.5 -5,-0.2 -1,-0.2 0.852 106.2 51.8 -62.5 -34.5 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.2 2,-0.2 -1,-0.2 0.922 109.2 48.7 -72.6 -39.1 -5.4 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.914 112.9 49.2 -63.6 -40.0 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 92 -4,-2.3 4,-2.0 -5,-0.2 -2,-0.2 0.923 109.3 51.8 -67.9 -38.5 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 81 -4,-2.5 4,-2.8 2,-0.2 5,-0.4 0.895 110.1 49.8 -61.1 -38.7 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.2 4,-2.5 1,-0.2 7,-0.2 0.934 109.9 50.0 -66.4 -42.0 -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 0.864 117.6 40.1 -65.7 -36.3 -14.0 50.8 33.6 91 107 A T H < S+ 0 0 112 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.937 119.9 42.2 -76.8 -51.0 -14.1 49.5 37.2 92 108 A K H < S+ 0 0 48 -4,-2.8 -3,-0.2 1,-0.2 -2,-0.2 0.917 132.6 18.6 -64.8 -42.9 -13.2 52.7 39.0 93 109 A a >< + 0 0 4 -4,-2.5 3,-1.8 -5,-0.4 -1,-0.2 -0.614 65.7 173.7-134.3 78.6 -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 0.742 79.9 48.7 -60.9 -22.6 -18.1 53.2 35.0 95 111 A D T 3 S+ 0 0 143 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.426 85.3 109.9 -99.2 3.9 -19.8 56.3 33.7 96 112 A A < - 0 0 7 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.481 68.0-126.7 -78.9 149.8 -16.8 58.1 32.4 97 113 A T E -c 18 0A 16 -80,-2.9 -78,-2.2 -2,-0.1 2,-0.3 -0.797 28.9-143.7 -88.7 137.6 -16.2 58.5 28.6 98 114 A L E -cd 19 125A 2 26,-2.3 28,-2.4 -2,-0.4 29,-0.5 -0.721 19.8-179.8-104.7 156.1 -12.8 57.2 27.6 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.1 -2,-0.3 2,-0.3 -0.958 9.7-170.1-144.8 156.7 -10.4 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 -0.928 9.8 170.6-146.7 164.9 -7.0 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.2 -2,-0.3 2,-0.3 -0.982 5.2-174.1-167.1 167.3 -3.9 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 -0.970 15.7-138.6-165.8 157.3 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-1.8 3,-2.3 -2,-0.3 29,-0.2 -0.981 66.1 -40.2-122.5 132.3 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 10 27,-2.7 4,-1.7 -2,-0.4 3,-1.1 -0.306 139.6 8.4 58.6-123.9 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 0.892 133.2 58.3 -53.7 -36.1 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.5 -82,-0.3 -2,-0.3 0.798 101.8 53.5 -63.3 -29.0 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 0.905 109.9 46.5 -73.3 -39.0 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.7 4,-2.6 2,-0.2 -2,-0.2 0.912 113.7 50.4 -66.4 -39.5 1.0 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.2 0.936 109.8 49.2 -62.4 -44.3 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 5,-0.3 0.946 113.1 47.6 -62.7 -41.7 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.1 1,-0.2 -2,-0.2 0.912 113.6 46.4 -66.8 -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 -1,-0.2 0.924 113.9 48.7 -68.6 -41.9 -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 0.936 112.3 46.9 -61.6 -48.3 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.4 1,-0.2 -1,-0.2 0.914 109.7 55.2 -65.6 -37.5 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 70 -4,-2.1 -1,-0.2 -5,-0.3 -2,-0.2 0.900 113.9 40.2 -59.4 -41.1 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 76 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.627 92.8 112.4 -84.6 -14.3 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.3 2,-0.1 -3,-0.4 -3,-0.0 -0.184 81.0 -94.8 -63.3 149.6 -10.2 44.7 24.7 118 134 A D >> - 0 0 90 1,-0.1 4,-2.7 4,-0.1 3,-1.3 -0.445 37.6-124.4 -58.5 136.4 -13.6 43.5 25.8 119 135 A S H 3> S+ 0 0 62 1,-0.3 4,-2.5 2,-0.2 -1,-0.1 0.818 107.1 60.2 -59.7 -34.4 -16.1 45.0 23.5 120 136 A A H 34 S+ 0 0 59 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.817 114.0 37.3 -67.7 -25.9 -18.2 46.6 26.3 121 137 A I H X4 S+ 0 0 11 -3,-1.3 3,-1.9 2,-0.2 4,-0.4 0.862 113.5 55.6 -87.3 -43.4 -15.1 48.6 27.3 122 138 A R H >< S+ 0 0 25 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.917 102.5 58.9 -52.7 -40.9 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 95 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.632 95.1 62.9 -70.2 -11.0 -17.1 50.8 23.0 124 140 A K T < S+ 0 0 58 -3,-1.9 -26,-2.3 -5,-0.1 2,-1.2 0.493 77.8 97.7 -85.7 -6.9 -16.7 53.4 25.7 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.4 3,-0.1 -0.690 55.6-172.7 -85.2 102.9 -13.6 54.9 23.9 126 142 A A E + 0 0 4 -28,-2.4 2,-0.3 -2,-1.2 -27,-0.2 0.702 63.7 0.4 -71.4 -20.7 -15.2 57.7 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-1.9 2,-0.0 2,-0.4 -0.948 57.5-161.6-165.7 144.8 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.1 -2,-0.3 2,-0.4 -0.999 6.5-158.2-133.5 136.0 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-1.9 -27,-1.7 -2,-0.4 2,-0.4 -0.943 6.9-169.3-115.6 135.0 -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 -0.985 1.6-166.0-124.1 127.7 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.6 -27,-2.7 -2,-0.4 -24,-0.3 -0.943 75.7 -1.8-112.8 136.8 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.5 2,-0.7 -2,-0.4 -1,-0.2 0.939 85.8-154.9 52.5 49.4 3.4 58.1 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.453 11.6-160.2 -66.7 108.5 1.4 54.8 13.3 134 150 A T T 3 S+ 0 0 5 -2,-0.7 4,-0.2 -30,-0.6 -1,-0.2 0.642 91.3 45.2 -68.4 -15.5 3.9 52.0 12.7 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.036 78.3 116.6-110.9 24.0 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 34 -3,-1.9 5,-2.5 25,-0.4 4,-0.3 0.957 81.1 37.5 -59.2 -47.2 -0.6 52.1 9.3 137 153 A L T >45S+ 0 0 77 24,-0.4 3,-1.5 -4,-0.3 -1,-0.2 0.967 117.6 50.0 -70.5 -47.1 0.1 50.3 6.0 138 154 A Q T 345S+ 0 0 88 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.844 119.6 36.8 -62.2 -36.2 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 56 -4,-2.6 3,-1.5 3,-0.1 -1,-0.3 0.281 109.1-121.0 -99.0 8.3 -3.8 47.7 9.1 140 156 A R T < 5S- 0 0 180 -3,-1.5 -3,-0.2 -4,-0.3 -4,-0.1 0.870 70.9 -55.1 53.1 43.0 -4.9 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.9 -2,-0.2 -31,-0.1 -0.969 47.3-105.7-103.0 125.4 -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 -0.258 99.7 5.5 -53.5 134.2 -8.9 46.3 14.3 145 161 A N T 3 S+ 0 0 107 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.565 109.2 104.9 69.6 13.5 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 4 -3,-1.9 -3,-0.4 -23,-0.0 -1,-0.2 -0.963 76.9-102.0-129.7 139.6 -12.8 49.8 16.2 147 163 A P > - 0 0 42 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.320 16.2-135.2 -68.5 145.1 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 49 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.835 103.1 61.1 -62.2 -33.8 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 102 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.731 104.8 48.4 -71.6 -16.3 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 66 -3,-1.2 -22,-2.5 -23,-0.1 2,-0.4 0.345 101.7 83.1 -99.1 3.6 -13.7 57.3 16.0 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -4,-0.2 -22,-0.2 -0.889 51.1-177.8-110.5 138.5 -10.1 57.0 14.7 152 168 A K E -e 129 0A 79 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.975 8.2-166.0-132.5 125.1 -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 -0.891 7.1-161.3-109.5 134.5 -4.3 58.9 12.2 154 170 A F E +e 131 0A 17 -24,-2.9 -22,-2.5 -2,-0.4 2,-0.4 -0.973 22.4 163.3-114.1 109.0 -1.6 61.6 11.8 155 171 A b - 0 0 43 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.965 27.4-142.3-131.6 109.2 1.0 60.2 9.3 156 172 A N > - 0 0 48 -2,-0.4 3,-2.1 15,-0.2 6,-0.2 -0.460 27.2-100.2 -70.3 145.5 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 -0.437 114.1 23.5 -61.1 131.3 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 42 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.470 83.9 129.6 87.7 -0.7 8.1 60.9 4.3 159 175 A D X - 0 0 3 -3,-2.1 3,-2.1 12,-0.2 4,-0.4 -0.762 45.5-161.9 -86.2 103.5 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 65 -2,-1.3 5,-2.2 1,-0.3 3,-1.1 0.736 80.2 68.2 -63.4 -22.2 8.6 55.8 6.6 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.8 1,-0.2 -25,-0.4 0.768 95.8 57.8 -72.0 -17.1 7.0 53.9 9.5 162 178 A b G < 5S+ 0 0 9 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.620 105.0 51.7 -83.5 -9.1 3.5 54.9 7.9 163 179 A T G < 5S- 0 0 95 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.044 130.7 -83.8-118.8 22.6 4.5 53.2 4.7 164 180 A G T < 5S+ 0 0 37 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.513 93.1 109.6 96.6 3.0 5.6 49.8 6.1 165 181 A S < - 0 0 39 -5,-2.2 -1,-0.3 2,-0.1 -2,-0.1 -0.565 59.5-144.5-103.2 168.7 9.2 50.4 7.2 166 182 A L + 0 0 89 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.044 59.7 123.2-117.1 28.3 10.8 50.7 10.6 167 183 A I - 0 0 101 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.722 57.6-137.9 -87.4 137.1 13.3 53.4 9.6 168 184 A V + 0 0 84 -2,-0.4 2,-0.3 -8,-0.1 -9,-0.1 -0.853 31.3 171.5 -96.2 115.4 13.1 56.6 11.7 169 185 A A > - 0 0 28 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.766 49.6 -90.2-116.8 167.8 13.4 59.7 9.4 170 186 A A G > S+ 0 0 78 1,-0.3 3,-2.0 -2,-0.3 -11,-0.1 0.825 120.4 62.2 -52.8 -38.3 13.0 63.4 10.3 171 187 A P G > S+ 0 0 39 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.774 93.9 66.0 -60.3 -22.3 9.2 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 0.750 101.8 48.5 -68.0 -21.8 8.6 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-2.0 3,-0.3 -4,-0.4 -1,-0.3 0.170 93.0 83.0-103.3 17.7 9.8 63.6 14.8 174 190 A A < + 0 0 52 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.176 49.3 105.9-118.8 40.8 7.5 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.1 1,-0.2 3,-0.3 0.444 45.2 105.4-100.0 6.1 4.2 65.7 15.1 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.5 1,-0.2 3,-0.2 0.906 79.5 49.4 -49.7 -54.9 4.4 68.6 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.2 0, 0.0 -1,-0.2 0.879 110.9 51.0 -54.2 -40.4 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 34 -3,-0.3 5,-2.6 1,-0.2 3,-0.4 0.900 108.2 50.5 -66.6 -39.6 -0.7 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.1 -1,-0.2 1,-0.2 -3,-0.1 0.775 111.5 50.5 -69.6 -25.5 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 143 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.696 130.4 0.3 -82.4 -22.3 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.2 4,-2.4 -3,-0.4 -3,-0.2 0.557 125.2 34.8-132.5 -79.0 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 50 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.821 113.5 55.4 -65.3 -31.2 -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 0.909 114.8 58.2 -61.6 -35.6 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 126 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.940 108.0 45.3 -56.4 -45.6 -9.6 69.1 18.7 186 202 A F H X S+ 0 0 22 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.924 113.7 48.9 -62.6 -48.7 -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 0.923 112.3 47.9 -61.4 -41.7 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.9 4,-2.7 1,-0.2 -1,-0.2 0.919 111.9 50.7 -64.4 -42.4 -12.8 67.1 22.4 189 205 A E H X S+ 0 0 99 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.920 110.4 48.8 -62.9 -42.2 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 43 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.851 112.1 48.3 -70.9 -32.9 -15.7 63.1 19.9 191 207 A V H >X S+ 0 0 1 -4,-2.1 4,-2.4 -5,-0.2 3,-0.7 0.938 113.3 47.2 -68.5 -46.4 -16.4 63.4 23.6 192 208 A R H 3X S+ 0 0 111 -4,-2.7 4,-2.3 1,-0.2 -2,-0.2 0.851 102.1 65.9 -64.7 -30.0 -18.9 66.3 23.1 193 209 A A H 3< S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.858 116.7 25.9 -60.8 -33.6 -20.6 64.3 20.3 194 210 A V H << S+ 0 0 84 -4,-0.9 -1,-0.2 -3,-0.7 -2,-0.2 0.728 129.2 40.1-104.1 -21.6 -21.7 61.7 22.9 195 211 A R H < S- 0 0 108 -4,-2.4 2,-0.2 1,-0.3 -3,-0.2 0.632 87.1-153.2 -99.3 -13.2 -21.8 63.7 26.2 196 212 A G < 0 0 42 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.1 -0.556 360.0 360.0 72.9-142.7 -23.3 66.9 24.8 197 213 A S 0 0 152 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 -0.100 360.0 360.0 171.7 360.0 -22.3 69.8 27.0