==== 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) 16-NOV-95 1CUZ . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR A.NICOLAS,C.CAMBILLAU . 196 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 142 72.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 26 13.3 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 . 14 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 59 30.1 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 1 2 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 0 183 0, 0.0 3,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.0 5.3 67.1 33.2 2 18 A T + 0 0 45 1,-0.1 30,-2.3 30,-0.1 29,-2.2 0.430 360.0 64.6 -85.7 -2.5 6.2 63.8 31.5 3 19 A T + 0 0 43 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.979 57.2 166.3-126.4 117.4 4.7 61.6 34.1 4 20 A R + 0 0 36 -2,-0.5 52,-2.3 1,-0.0 3,-0.1 -0.995 11.4 166.4-131.2 126.0 1.0 61.6 34.7 5 21 A D B > +A 55 0A 47 -2,-0.4 4,-2.8 50,-0.2 5,-0.3 -0.254 24.0 141.8-129.0 47.7 -0.8 58.9 36.8 6 22 A D H > S+ 0 0 29 48,-2.3 4,-1.9 1,-0.2 49,-0.2 0.836 73.0 48.7 -60.5 -37.1 -4.2 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 0.937 116.1 41.2 -67.7 -51.1 -6.2 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 0.903 124.6 37.8 -63.9 -42.6 -4.0 55.3 39.3 9 25 A N H < S+ 0 0 123 -4,-2.8 -2,-0.2 2,-0.1 -1,-0.2 0.749 97.7 107.6 -80.8 -25.4 -3.7 58.2 41.8 10 26 A G S < S- 0 0 13 -4,-1.9 2,-0.5 -5,-0.3 5,-0.1 -0.158 73.4-114.3 -63.6 147.3 -7.3 59.4 41.4 11 27 A N > - 0 0 109 3,-0.2 3,-1.4 1,-0.2 -1,-0.1 -0.677 13.0-151.3 -81.1 121.9 -10.1 59.1 43.8 12 28 A S G > S+ 0 0 74 -2,-0.5 3,-0.9 1,-0.3 -1,-0.2 0.790 96.9 63.9 -63.2 -27.1 -12.9 56.9 42.5 13 29 A A G 3 S+ 0 0 99 1,-0.3 -1,-0.3 80,-0.0 2,-0.1 0.791 112.6 35.9 -67.5 -24.7 -15.4 58.9 44.7 14 30 A S G < S+ 0 0 80 -3,-1.4 -1,-0.3 2,-0.0 -3,-0.2 -0.491 86.1 175.5-126.2 62.1 -14.5 61.9 42.5 15 31 A a < - 0 0 41 -3,-0.9 2,-0.1 -2,-0.1 -3,-0.1 -0.334 29.7-119.2 -67.3 147.8 -14.0 60.4 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.411 16.2-126.3 -80.5 162.0 -13.3 62.7 36.1 17 33 A D S S+ 0 0 92 34,-0.9 80,-2.7 1,-0.2 2,-0.4 0.708 95.9 40.1 -79.0 -26.0 -15.8 62.7 33.2 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.6 78,-0.2 2,-0.5 -0.994 65.0-167.9-129.6 132.8 -13.0 62.0 30.7 19 35 A I E -bc 53 98A 0 78,-2.2 80,-1.9 -2,-0.4 2,-0.6 -0.981 6.7-162.2-123.2 119.8 -10.0 59.7 31.0 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.6 -2,-0.5 2,-0.6 -0.904 3.1-167.1-104.2 120.3 -7.2 59.9 28.5 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.4 -2,-0.6 2,-0.4 -0.949 13.3-175.0-110.3 119.8 -4.8 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.0 35,-2.1 -2,-0.6 2,-0.5 -0.946 18.4-155.6-125.2 137.6 -1.7 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.9 -2,-0.4 9,-0.1 -0.928 20.0-141.0-112.4 123.3 1.3 55.5 25.2 24 40 A R - 0 0 23 -2,-0.5 82,-0.3 7,-0.5 9,-0.1 -0.114 23.1 -97.5 -72.8 170.9 4.6 57.2 24.4 25 41 A G > - 0 0 0 80,-0.2 3,-1.4 1,-0.2 79,-0.2 -0.243 55.6 -65.4 -83.7 175.0 7.0 56.4 21.7 26 42 A S T 3 S+ 0 0 24 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.362 118.5 6.7 -63.3 139.0 10.2 54.3 21.9 27 43 A T T 3 S+ 0 0 124 36,-2.9 -1,-0.2 35,-0.3 37,-0.1 0.391 94.9 139.4 70.2 1.8 12.9 55.6 24.1 28 44 A E < - 0 0 30 -3,-1.4 -1,-0.2 35,-0.1 2,-0.1 -0.356 49.6-110.9 -77.8 158.1 10.8 58.5 25.4 29 45 A T S > S- 0 0 92 -3,-0.1 4,-1.9 -2,-0.1 3,-0.4 -0.391 71.0 -1.9 -89.3 166.1 10.8 59.6 29.1 30 46 A G T 4 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.300 105.3 -67.4 56.0-144.8 8.2 59.4 31.9 31 47 A N T 4 S+ 0 0 7 -29,-2.2 26,-0.7 2,-0.1 -7,-0.5 0.376 133.2 47.1-120.1 4.0 5.0 57.8 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.5 -3,-0.4 3,-0.4 0.644 81.3-172.3-114.4 -24.6 3.9 60.7 28.4 33 49 A G T < - 0 0 2 -4,-1.9 -1,-0.1 -31,-0.6 -2,-0.1 -0.239 54.6 -35.2 65.3-151.2 7.1 61.4 26.4 34 50 A T T 4 S+ 0 0 94 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.792 136.7 35.0 -79.8 -35.1 7.3 64.4 24.0 35 51 A L T > S+ 0 0 11 -3,-0.4 4,-1.4 2,-0.1 3,-0.3 0.790 101.4 71.8 -92.1 -32.5 3.8 64.6 22.6 36 52 A G H X S+ 0 0 0 -4,-1.5 4,-2.8 1,-0.2 3,-0.2 0.878 92.2 55.5 -52.6 -47.5 1.6 63.6 25.6 37 53 A P H > S+ 0 0 34 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.893 107.1 51.4 -56.7 -39.3 2.1 66.7 27.7 38 54 A S H > S+ 0 0 33 -3,-0.3 4,-1.2 -4,-0.3 -2,-0.2 0.861 112.2 44.9 -63.9 -42.0 0.9 69.0 24.8 39 55 A I H X S+ 0 0 0 -4,-1.4 4,-2.1 -3,-0.2 -1,-0.2 0.935 112.1 54.8 -68.0 -42.8 -2.3 67.0 24.3 40 56 A A H X S+ 0 0 2 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.920 105.6 49.0 -56.9 -50.4 -2.8 66.9 28.1 41 57 A S H X S+ 0 0 59 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.865 112.4 49.6 -62.1 -34.5 -2.7 70.6 28.7 42 58 A N H X S+ 0 0 55 -4,-1.2 4,-1.8 2,-0.2 -1,-0.2 0.845 109.7 50.5 -72.7 -33.3 -5.2 71.2 25.8 43 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 2,-0.2 5,-0.3 0.906 109.5 51.6 -68.6 -40.8 -7.5 68.6 27.2 44 60 A E H X S+ 0 0 45 -4,-2.5 4,-2.1 1,-0.2 -2,-0.2 0.854 106.7 54.7 -64.8 -32.3 -7.3 70.2 30.6 45 61 A S H < S+ 0 0 99 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.949 112.8 42.0 -66.4 -43.3 -8.2 73.6 29.0 46 62 A A H < S+ 0 0 33 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.894 131.9 20.3 -70.6 -43.5 -11.3 72.1 27.4 47 63 A F H < S- 0 0 47 -4,-2.7 -3,-0.2 1,-0.1 -2,-0.2 0.471 107.0-116.5-107.2 -5.4 -12.6 70.1 30.4 48 64 A G >X - 0 0 32 -4,-2.1 3,-1.0 -5,-0.3 4,-0.9 0.132 35.9 -75.1 85.0 155.4 -10.9 71.6 33.3 49 65 A K G >4 S+ 0 0 128 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.898 133.2 40.0 -54.9 -48.1 -8.3 70.1 35.7 50 66 A D G 34 S+ 0 0 138 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.1 0.545 108.1 66.6 -81.9 -3.6 -10.8 68.0 37.7 51 67 A G G <4 S+ 0 0 16 -3,-1.0 -33,-1.6 -35,-0.2 -34,-0.9 0.670 102.5 39.4 -90.5 -16.8 -12.8 67.1 34.5 52 68 A V E << - b 0 18A 0 -4,-0.9 2,-0.5 -3,-0.6 -33,-0.2 -0.993 64.6-150.3-139.4 136.1 -10.1 65.0 32.8 53 69 A W E - b 0 19A 25 -35,-2.6 -33,-3.0 -2,-0.4 2,-0.5 -0.940 11.1-153.9-106.5 125.5 -7.7 62.4 34.0 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.3 -35,-0.2 2,-0.4 -0.880 17.5 176.7 -99.9 124.3 -4.4 62.0 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.6 -33,-2.0 -2,-0.5 -50,-0.2 -0.931 12.5-160.0-133.7 109.4 -2.8 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 -0.501 30.4-109.2 -82.7 158.0 0.3 57.6 30.6 57 73 A V + 0 0 0 -35,-2.1 -33,-0.3 -26,-0.7 25,-0.1 -0.798 59.9 141.2 -90.9 108.4 1.1 53.9 30.1 58 74 A G > + 0 0 17 -2,-0.9 3,-2.3 23,-0.1 5,-0.1 0.136 30.0 73.6-113.9-128.3 4.1 53.1 32.4 59 75 A G T 3 S+ 0 0 69 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.307 116.9 4.0 55.0-119.3 4.8 50.0 34.5 60 76 A A T 3 S+ 0 0 30 17,-0.2 2,-1.2 -2,-0.1 -1,-0.3 0.512 107.5 97.1 -74.8 -12.1 5.8 47.1 32.2 61 77 A Y < + 0 0 2 -3,-2.3 -1,-0.1 1,-0.2 13,-0.0 -0.735 44.1 168.8 -82.1 99.8 5.7 49.3 29.0 62 78 A R - 0 0 142 -2,-1.2 -35,-0.3 2,-0.1 -1,-0.2 0.439 40.6-132.4 -89.1 -4.0 9.4 50.2 28.7 63 79 A A + 0 0 2 1,-0.2 -36,-2.9 -37,-0.1 2,-0.6 0.894 36.9 180.0 50.7 47.7 9.1 51.6 25.2 64 80 A T > - 0 0 51 -38,-0.2 3,-1.9 1,-0.1 4,-0.2 -0.703 28.0-142.2 -81.9 118.7 12.1 49.6 24.0 65 81 A G G > S+ 0 0 32 -2,-0.6 3,-1.9 1,-0.3 4,-0.2 0.786 97.3 67.2 -50.9 -31.8 12.7 50.3 20.4 66 82 A G G > S+ 0 0 55 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.848 88.3 67.3 -60.3 -31.8 13.7 46.7 19.8 67 83 A D G X S+ 0 0 26 -3,-1.9 3,-1.3 1,-0.3 -1,-0.3 0.564 76.3 83.0 -67.9 -7.9 10.1 45.7 20.5 68 84 A N G < S+ 0 0 59 -3,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.716 87.2 58.9 -64.7 -22.3 8.9 47.4 17.3 69 85 A A G < S+ 0 0 92 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.528 81.4 105.3 -85.4 -9.9 10.0 44.2 15.5 70 86 A L S X S- 0 0 69 -3,-1.3 3,-2.4 -4,-0.1 5,-0.1 -0.356 91.7 -94.9 -69.4 155.2 7.7 41.9 17.5 71 87 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.818 124.4 35.3 -37.9 -48.1 4.6 40.6 15.7 72 88 A R T 3 S- 0 0 79 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.436 117.7-103.6 -95.4 6.0 2.3 43.3 17.0 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.618 99.3 40.4 85.1 10.0 4.8 46.1 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.943 95.1 -75.0-170.2 174.9 5.3 46.0 20.8 75 91 A S > - 0 0 15 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.409 29.6-122.3 -84.7 165.8 5.6 43.4 23.5 76 92 A S H > S+ 0 0 102 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.867 114.1 56.6 -70.3 -36.9 2.9 41.2 25.2 77 93 A A H > S+ 0 0 38 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.906 107.0 49.7 -61.3 -40.7 3.8 42.7 28.6 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -2,-0.2 0.912 109.9 48.9 -64.7 -45.4 3.2 46.2 27.2 79 95 A I H X S+ 0 0 9 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.913 110.2 52.6 -61.4 -41.5 -0.2 45.2 25.7 80 96 A R H X S+ 0 0 126 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.905 108.9 51.1 -60.6 -41.0 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 43 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.935 113.1 42.7 -63.7 -47.9 -0.2 46.9 30.8 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-1.8 2,-0.2 -2,-0.2 0.877 113.0 53.1 -69.0 -35.1 -2.3 49.1 28.6 83 99 A L H X S+ 0 0 28 -4,-2.7 4,-2.2 1,-0.2 -1,-0.2 0.895 107.0 53.7 -62.9 -41.5 -5.3 46.6 28.7 84 100 A G H X S+ 0 0 18 -4,-2.2 4,-2.3 -5,-0.2 -1,-0.2 0.819 106.2 51.9 -63.4 -32.1 -5.1 46.7 32.5 85 101 A L H X S+ 0 0 1 -4,-1.3 4,-2.5 2,-0.2 -1,-0.2 0.887 109.6 48.2 -72.0 -40.0 -5.3 50.6 32.4 86 102 A F H X S+ 0 0 0 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.885 114.6 47.7 -65.1 -39.2 -8.5 50.5 30.3 87 103 A Q H X S+ 0 0 96 -4,-2.2 4,-2.0 2,-0.2 5,-0.2 0.897 110.9 50.1 -69.1 -39.1 -9.9 47.9 32.6 88 104 A Q H X S+ 0 0 80 -4,-2.3 4,-3.1 2,-0.2 5,-0.3 0.913 111.6 49.8 -64.1 -40.9 -8.9 49.9 35.7 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 7,-0.2 0.938 109.5 51.1 -62.4 -47.4 -10.6 53.0 34.1 90 106 A N H < S+ 0 0 44 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.844 119.0 35.7 -59.7 -39.5 -13.8 51.0 33.4 91 107 A T H < S+ 0 0 102 -4,-2.0 -2,-0.2 2,-0.1 -1,-0.2 0.908 119.5 46.7 -84.3 -42.4 -14.1 49.7 37.0 92 108 A K H < S+ 0 0 54 -4,-3.1 -2,-0.2 1,-0.3 -3,-0.2 0.868 131.6 19.1 -66.9 -36.7 -12.8 52.8 38.9 93 109 A a >< + 0 0 5 -4,-2.7 3,-1.6 -5,-0.3 -1,-0.3 -0.627 67.0 176.2-138.9 81.2 -15.0 55.2 36.8 94 110 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 81.0 47.0 -52.8 -36.0 -17.9 53.4 35.0 95 111 A D T 3 S+ 0 0 145 2,-0.1 2,-0.2 -77,-0.0 -5,-0.1 0.405 85.1 112.4 -94.0 2.7 -19.4 56.5 33.6 96 112 A A < - 0 0 6 -3,-1.6 2,-0.4 -7,-0.2 -78,-0.2 -0.485 64.9-129.9 -78.0 143.9 -16.3 58.2 32.2 97 113 A T E -c 18 0A 16 -80,-2.7 -78,-2.2 -2,-0.2 2,-0.3 -0.748 28.0-143.3 -87.9 136.0 -15.9 58.6 28.5 98 114 A L E -cd 19 125A 2 26,-2.4 28,-2.5 -2,-0.4 29,-0.5 -0.729 19.8-178.8-104.0 155.1 -12.4 57.3 27.4 99 115 A I E -cd 20 127A 0 -80,-1.9 -78,-2.2 -2,-0.3 2,-0.3 -0.965 10.3-168.8-143.8 149.7 -10.1 58.7 24.8 100 116 A A E +cd 21 128A 0 27,-2.1 29,-1.8 -2,-0.3 2,-0.3 -0.883 10.7 172.1-139.7 170.3 -6.7 57.2 23.8 101 117 A G E -cd 22 129A 0 -80,-1.4 -78,-2.1 -2,-0.3 2,-0.3 -0.973 5.4-172.3-169.2 163.9 -3.6 58.0 21.8 102 118 A G E -cd 23 130A 0 27,-1.5 29,-2.5 -2,-0.3 2,-0.4 -0.972 14.0-143.0-164.3 151.6 -0.2 56.7 21.0 103 119 A Y E > - d 0 131A 16 -80,-1.9 3,-2.2 -2,-0.3 29,-0.2 -0.975 66.3 -39.4-121.8 132.7 3.0 57.8 19.3 104 120 A S T >> S+ 0 0 9 27,-2.5 4,-1.4 -2,-0.4 3,-1.2 -0.286 139.5 7.1 58.5-122.2 5.2 55.4 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.7 2,-0.2 -1,-0.3 0.883 132.2 60.2 -58.4 -35.4 5.5 52.1 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.3 -82,-0.3 -1,-0.3 0.794 100.4 54.5 -62.5 -27.9 2.8 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 0.882 110.2 45.0 -72.4 -39.5 0.5 53.8 18.5 108 124 A A H X S+ 0 0 2 -4,-1.4 4,-2.8 2,-0.2 -2,-0.2 0.894 113.7 51.2 -67.1 -41.8 1.0 50.1 17.7 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.7 -36,-0.2 5,-0.2 0.928 110.6 48.7 -60.5 -45.5 0.5 49.4 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.4 1,-0.2 -2,-0.2 0.933 113.5 46.1 -62.4 -45.8 -2.7 51.5 21.4 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.4 2,-0.2 -2,-0.2 0.909 114.4 47.8 -64.1 -43.2 -4.1 49.6 18.3 112 128 A A H X S+ 0 0 5 -4,-2.8 4,-2.0 2,-0.2 -2,-0.2 0.932 113.9 46.2 -63.5 -47.0 -3.1 46.2 19.7 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.2 2,-0.2 -2,-0.2 0.902 113.6 49.2 -62.4 -43.3 -4.7 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.4 3,-0.3 -5,-0.2 -1,-0.2 0.904 109.3 52.2 -65.1 -40.5 -7.9 48.3 21.5 115 131 A E H < S+ 0 0 68 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.901 114.7 42.1 -61.9 -41.2 -8.2 45.3 19.2 116 132 A D H < S+ 0 0 75 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.593 92.7 109.9 -81.2 -16.4 -7.9 42.9 22.2 117 133 A L S < S- 0 0 6 -4,-1.2 2,-0.2 -3,-0.3 -3,-0.0 -0.256 82.0 -96.7 -63.4 148.4 -10.2 44.8 24.5 118 134 A D >> - 0 0 96 1,-0.1 4,-2.5 4,-0.0 3,-0.8 -0.466 35.3-121.1 -62.8 139.2 -13.6 43.6 25.4 119 135 A S H 3> S+ 0 0 75 1,-0.3 4,-2.3 2,-0.2 -1,-0.1 0.779 109.4 59.8 -54.4 -34.0 -16.2 45.3 23.2 120 136 A A H 3> S+ 0 0 61 2,-0.2 4,-0.5 1,-0.2 -1,-0.3 0.924 112.5 37.7 -65.2 -40.7 -18.0 46.9 26.1 121 137 A I H X4 S+ 0 0 13 -3,-0.8 3,-1.0 1,-0.2 4,-0.4 0.890 114.0 55.7 -76.1 -39.0 -14.9 48.8 27.2 122 138 A R H >< S+ 0 0 37 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 0.889 99.3 60.6 -61.9 -35.8 -13.8 49.5 23.6 123 139 A D H 3< S+ 0 0 108 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.805 96.6 63.6 -62.2 -24.4 -17.1 51.1 22.8 124 140 A K T << S+ 0 0 62 -3,-1.0 -26,-2.4 -4,-0.5 2,-1.2 0.628 76.8 93.9 -73.1 -16.0 -16.3 53.6 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.4 3,-0.1 -0.684 57.0-173.2 -80.5 98.3 -13.3 55.0 23.7 126 142 A A E - 0 0 5 -28,-2.5 2,-0.3 -2,-1.2 -1,-0.2 0.725 65.0 -2.4 -66.7 -24.8 -14.9 57.9 21.9 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.1 -3,-0.1 2,-0.4 -0.957 57.1-158.2-165.9 149.7 -11.8 58.7 19.9 128 144 A T E -de 100 151A 0 22,-2.4 24,-2.0 -2,-0.3 2,-0.4 -1.000 6.5-159.0-135.8 134.0 -8.2 57.6 19.3 129 145 A V E -de 101 152A 0 -29,-1.8 -27,-1.5 -2,-0.4 2,-0.5 -0.946 7.3-169.3-113.4 135.2 -5.3 59.6 17.8 130 146 A L E -de 102 153A 0 22,-2.3 24,-3.3 -2,-0.4 2,-0.4 -0.990 2.1-165.4-127.6 122.6 -2.3 57.8 16.4 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.5 -2,-0.5 -24,-0.2 -0.923 77.4 -3.1-106.7 134.2 0.9 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 0.945 86.1-153.9 50.5 49.8 3.5 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.3 3,-2.0 -3,-0.3 4,-0.3 -0.443 9.5-158.3 -61.3 104.7 1.4 54.8 13.4 134 150 A T T 3 S+ 0 0 20 -30,-0.7 4,-0.2 -2,-0.6 3,-0.2 0.675 91.8 45.7 -61.6 -21.3 3.9 51.9 12.9 135 151 A K T 3> S+ 0 0 44 1,-0.1 4,-2.8 2,-0.1 6,-0.3 0.081 78.3 117.2-108.3 22.1 1.2 49.5 11.6 136 152 A N T <4>S+ 0 0 36 -3,-2.0 5,-2.7 25,-0.3 4,-0.4 0.925 80.8 36.6 -56.1 -50.5 -0.4 52.1 9.3 137 153 A L T >45S+ 0 0 85 24,-0.4 3,-1.3 -4,-0.3 -1,-0.2 0.966 118.6 50.0 -69.0 -48.5 0.2 50.2 6.0 138 154 A Q T 345S+ 0 0 88 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.846 119.6 36.8 -59.8 -36.6 -0.3 46.8 7.5 139 155 A N T ><5S- 0 0 50 -4,-2.8 3,-1.1 3,-0.1 -1,-0.3 0.355 109.1-120.7 -98.4 5.5 -3.6 47.8 9.1 140 156 A R T < 5S- 0 0 190 -3,-1.3 -3,-0.2 -4,-0.4 -4,-0.1 0.874 71.7 -56.0 57.9 40.4 -4.7 50.1 6.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.8 -2,-0.2 -31,-0.1 -0.992 45.6-108.6-111.8 119.7 -7.3 49.9 14.3 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.226 99.0 9.9 -52.5 138.5 -8.9 46.4 14.1 145 161 A N T 3 S+ 0 0 102 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.578 108.8 103.2 68.5 15.4 -12.4 46.2 15.6 146 162 A Y S < S- 0 0 3 -3,-1.8 -3,-0.5 -23,-0.0 -1,-0.2 -0.988 77.4-104.7-132.3 132.7 -12.6 49.9 16.0 147 163 A P > - 0 0 48 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.240 16.8-133.8 -57.8 140.2 -14.6 52.3 13.7 148 164 A A G > S+ 0 0 49 1,-0.2 3,-1.6 2,-0.2 -2,-0.0 0.842 103.3 62.9 -60.9 -37.8 -12.9 54.5 11.2 149 165 A D G 3 S+ 0 0 105 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.719 104.2 47.9 -65.0 -18.8 -14.9 57.6 12.3 150 166 A R G < S+ 0 0 44 -3,-1.1 -22,-2.4 -23,-0.1 2,-0.4 0.346 100.9 84.9 -99.5 2.4 -13.4 57.4 15.8 151 167 A T E < -e 128 0A 18 -3,-1.6 2,-0.4 -24,-0.2 -22,-0.2 -0.883 50.7-178.7-111.3 136.2 -9.9 57.1 14.5 152 168 A K E -e 129 0A 81 -24,-2.0 -22,-2.3 -2,-0.4 2,-0.5 -0.955 9.3-165.3-134.5 116.5 -7.5 59.9 13.4 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.7 -24,-0.2 -22,-0.2 -0.871 7.3-160.1-105.6 131.5 -4.1 58.9 12.1 154 170 A F E +e 131 0A 22 -24,-3.3 -22,-2.7 -2,-0.5 2,-0.5 -0.928 24.3 160.5-111.5 100.5 -1.4 61.5 11.8 155 171 A b - 0 0 43 -2,-0.7 2,-0.1 -24,-0.2 17,-0.1 -0.962 27.4-144.8-126.8 110.8 1.2 60.2 9.3 156 172 A N > - 0 0 49 -2,-0.5 3,-2.1 15,-0.2 6,-0.2 -0.417 28.1 -99.0 -73.5 152.8 3.6 62.7 7.7 157 173 A T T 3 S+ 0 0 143 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.472 115.2 23.5 -67.2 130.9 4.8 62.4 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.487 83.7 128.6 90.1 -4.7 8.3 60.9 4.5 159 175 A D X - 0 0 2 -3,-2.1 3,-1.6 12,-0.2 4,-0.3 -0.798 45.2-162.8 -86.6 98.5 7.6 59.3 7.8 160 176 A L G > >S+ 0 0 61 -2,-1.3 5,-2.4 1,-0.3 3,-1.2 0.706 79.7 68.2 -54.9 -27.7 8.8 55.8 6.8 161 177 A V G > 5S+ 0 0 6 6,-0.3 3,-1.0 1,-0.3 -24,-0.4 0.825 95.7 59.0 -67.1 -23.3 7.1 53.9 9.7 162 178 A b G < 5S+ 0 0 5 -3,-1.6 -1,-0.3 1,-0.2 -2,-0.2 0.672 105.8 47.8 -77.5 -16.0 3.8 54.9 8.1 163 179 A T G < 5S- 0 0 93 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 -0.008 130.9 -82.4-113.9 29.4 4.7 53.1 4.9 164 180 A G T < 5S+ 0 0 37 -3,-1.0 2,-0.2 1,-0.3 -3,-0.2 0.475 90.9 118.4 90.2 3.1 5.9 49.8 6.3 165 181 A S < - 0 0 45 -5,-2.4 -1,-0.3 2,-0.1 -2,-0.1 -0.598 55.7-147.5-101.8 164.1 9.5 50.6 7.3 166 182 A G + 0 0 70 -2,-0.2 2,-0.3 2,-0.1 -5,-0.1 0.251 61.8 118.2-109.9 9.4 11.2 50.7 10.7 167 183 A I - 0 0 104 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.583 60.7-137.0 -80.3 137.3 13.5 53.5 9.8 168 184 A V + 0 0 94 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.857 31.2 173.9 -96.5 113.6 13.3 56.7 11.8 169 185 A A > - 0 0 29 -2,-0.7 3,-1.6 -11,-0.1 4,-0.4 -0.681 46.8 -92.3-112.1 170.3 13.4 59.8 9.5 170 186 A A G > S+ 0 0 78 1,-0.3 3,-2.1 -2,-0.2 4,-0.1 0.853 119.9 60.2 -51.8 -46.1 13.0 63.5 10.3 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.1 0, 0.0 -1,-0.3 0.740 94.6 66.2 -58.3 -20.0 9.2 63.6 9.6 172 188 A H G < S+ 0 0 5 -3,-1.6 3,-0.2 1,-0.2 -2,-0.2 0.697 103.2 46.9 -71.3 -21.6 8.7 61.0 12.4 173 189 A L G < S+ 0 0 117 -3,-2.1 3,-0.3 -4,-0.4 -1,-0.2 0.255 93.6 82.6-103.6 11.6 9.9 63.7 14.8 174 190 A A < + 0 0 52 -3,-1.1 4,-0.2 1,-0.2 -1,-0.2 -0.206 52.3 105.0-110.2 43.4 7.7 66.4 13.5 175 191 A Y >> + 0 0 1 -3,-0.2 4,-2.2 1,-0.1 3,-0.5 0.467 45.5 103.4-101.1 0.8 4.3 65.8 15.2 176 192 A G H 3> S+ 0 0 18 -3,-0.3 4,-1.3 1,-0.2 5,-0.2 0.896 80.5 49.0 -46.7 -54.6 4.5 68.6 17.7 177 193 A P H 3> S+ 0 0 78 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.844 110.3 52.0 -57.1 -38.2 2.1 70.9 15.8 178 194 A D H <4>S+ 0 0 33 -3,-0.5 5,-2.6 1,-0.2 -2,-0.2 0.902 107.7 51.0 -65.0 -42.4 -0.5 68.1 15.5 179 195 A A H <5S+ 0 0 0 -4,-2.2 -1,-0.2 1,-0.2 -3,-0.1 0.739 112.2 48.7 -67.8 -24.6 -0.3 67.3 19.2 180 196 A R H <5S+ 0 0 142 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.739 130.6 3.7 -85.3 -28.0 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.4 4,-2.3 -3,-0.2 5,-0.2 0.599 126.1 31.0-124.0 -81.9 -3.9 71.5 17.6 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.808 115.0 55.5 -57.1 -34.5 -5.7 68.9 15.4 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.2 0.884 115.6 58.0 -62.3 -29.9 -6.7 67.4 20.9 185 201 A E H X S+ 0 0 125 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.905 108.4 45.6 -61.4 -43.6 -9.3 69.1 18.6 186 202 A F H X S+ 0 0 23 -4,-2.3 4,-2.5 -3,-0.3 -1,-0.2 0.921 113.4 48.9 -63.3 -48.0 -10.4 65.7 17.3 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-1.9 2,-0.2 -2,-0.2 0.889 112.4 48.0 -59.5 -44.0 -10.5 64.1 20.8 188 204 A I H X S+ 0 0 24 -4,-2.7 4,-2.8 -5,-0.2 5,-0.2 0.950 111.6 50.1 -64.0 -46.6 -12.6 67.0 22.2 189 205 A E H X S+ 0 0 104 -4,-2.2 4,-1.8 -5,-0.2 -2,-0.2 0.898 111.5 48.2 -58.1 -45.4 -15.0 66.9 19.3 190 206 A K H X S+ 0 0 45 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.854 112.2 49.0 -65.8 -36.3 -15.5 63.1 19.7 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.9 -5,-0.2 3,-0.6 0.933 113.0 47.0 -68.1 -44.9 -16.0 63.4 23.4 192 208 A R H 3X S+ 0 0 128 -4,-2.8 4,-2.0 1,-0.2 -2,-0.2 0.806 102.7 64.4 -67.9 -27.8 -18.6 66.2 23.0 193 209 A A H 3< S+ 0 0 80 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.851 116.8 28.1 -62.7 -35.5 -20.3 64.2 20.2 194 210 A V H << S+ 0 0 83 -4,-1.0 -2,-0.2 -3,-0.6 -1,-0.2 0.811 129.8 37.2 -96.6 -34.0 -21.3 61.6 22.8 195 211 A R H < 0 0 98 -4,-2.9 -3,-0.2 1,-0.3 -2,-0.2 0.725 360.0 360.0 -90.7 -20.8 -21.4 63.5 26.1 196 212 A G < 0 0 86 -4,-2.0 -1,-0.3 -5,-0.4 -2,-0.1 -0.596 360.0 360.0 81.6 360.0 -22.9 66.7 24.7