==== 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 1CUX . 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) . 8570.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 137 69.5 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 . 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 . 11 5.6 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 . 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 0 237 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-120.2 4.7 67.2 32.9 2 18 A T + 0 0 41 1,-0.1 30,-2.3 30,-0.1 29,-2.2 0.536 360.0 60.1 -79.8 -7.4 6.0 63.9 31.4 3 19 A T + 0 0 76 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.983 57.0 163.0-126.4 123.2 4.4 61.7 34.1 4 20 A R + 0 0 41 -2,-0.5 52,-2.3 49,-0.0 3,-0.1 -0.990 11.8 166.9-139.6 126.7 0.7 61.6 34.8 5 21 A D B > +A 55 0A 47 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.292 24.0 143.4-132.0 47.4 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 33 48,-2.2 4,-1.9 1,-0.2 49,-0.2 0.832 73.8 48.6 -58.4 -38.2 -4.5 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.3 -1,-0.2 2,-0.2 48,-0.1 0.934 114.2 44.1 -69.0 -48.2 -6.4 57.4 37.0 8 24 A I H 4 S+ 0 0 75 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.899 122.4 39.1 -63.6 -39.9 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 124 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.741 95.9 111.1 -81.5 -25.6 -4.2 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.9 2,-0.5 -5,-0.3 5,-0.1 -0.100 69.6-118.9 -58.5 146.7 -7.8 59.2 41.4 11 27 A N > - 0 0 114 3,-0.3 3,-1.8 1,-0.1 -1,-0.1 -0.746 11.0-147.8 -87.5 123.0 -10.6 58.8 44.0 12 28 A S G > S+ 0 0 70 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.778 97.5 64.9 -59.1 -27.3 -13.4 56.6 42.7 13 29 A A G 3 S+ 0 0 104 1,-0.3 -1,-0.3 80,-0.0 2,-0.1 0.721 111.7 34.7 -69.4 -21.8 -15.8 58.7 44.8 14 30 A S G < S- 0 0 81 -3,-1.8 -3,-0.3 2,-0.0 -1,-0.3 -0.524 84.0-179.8-133.3 65.6 -15.0 61.7 42.6 15 31 A a < - 0 0 44 -3,-0.7 -3,-0.1 77,-0.1 2,-0.1 -0.378 27.7-119.8 -66.2 143.2 -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 -0.366 17.3-126.4 -75.4 162.6 -13.6 62.7 36.2 17 33 A D S S+ 0 0 88 34,-0.9 80,-2.9 1,-0.2 2,-0.4 0.761 94.8 40.6 -80.5 -28.0 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.8 35,-2.6 78,-0.2 2,-0.5 -0.983 65.2-167.5-126.9 133.4 -13.3 62.1 30.8 19 35 A I E -bc 53 98A 0 78,-2.2 80,-2.1 -2,-0.4 2,-0.5 -0.982 5.9-163.6-123.5 122.6 -10.3 59.7 31.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-2.9 -2,-0.5 2,-0.5 -0.920 2.6-169.8-109.0 121.3 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.6 -2,-0.5 2,-0.4 -0.952 12.9-178.3-113.5 123.8 -5.0 57.0 28.3 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-1.9 -2,-0.5 2,-0.5 -0.970 18.9-152.6-130.8 138.3 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.3 80,-1.7 -2,-0.4 9,-0.1 -0.919 20.8-138.4-111.5 126.2 1.1 55.5 25.2 24 40 A R - 0 0 19 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.108 21.8 -99.6 -75.4 172.3 4.5 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.279 56.8 -60.2 -85.6 176.7 7.0 56.6 21.7 26 42 A S T 3 S+ 0 0 21 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.267 118.6 1.4 -61.8 138.0 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 115 36,-2.9 -1,-0.2 35,-0.2 2,-0.1 0.523 95.1 142.6 63.9 8.8 12.8 55.8 24.3 28 44 A E < - 0 0 29 -3,-1.6 -1,-0.2 35,-0.1 2,-0.1 -0.420 47.6-111.9 -79.2 158.8 10.6 58.6 25.5 29 45 A T S > S- 0 0 92 -2,-0.1 4,-1.9 -3,-0.1 3,-0.5 -0.414 70.8 -0.7 -90.4 167.3 10.6 59.7 29.2 30 46 A G T 4 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.288 105.1 -68.6 55.1-145.6 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.2 26,-0.8 2,-0.1 -7,-0.4 0.340 132.3 48.2-120.1 4.7 4.8 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.7 -3,-0.5 3,-0.5 0.592 81.6-172.9-115.2 -21.5 3.7 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.9 -1,-0.1 -31,-0.6 -2,-0.1 -0.182 55.0 -33.2 63.2-148.1 6.9 61.5 26.4 34 50 A T T 4 S+ 0 0 100 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.758 138.0 34.1 -82.1 -30.3 7.1 64.4 24.0 35 51 A L T >> S+ 0 0 12 -3,-0.5 4,-1.6 2,-0.1 3,-0.5 0.779 100.0 74.4 -96.2 -33.7 3.6 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 3,-0.2 0.884 91.9 54.1 -48.3 -51.3 1.4 63.7 25.7 37 53 A P H 3> S+ 0 0 31 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.869 106.5 52.4 -55.2 -40.1 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 39 -3,-0.5 4,-1.4 -4,-0.3 -2,-0.2 0.900 112.5 44.9 -64.2 -41.1 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.1 -3,-0.2 3,-0.2 0.965 112.4 52.7 -67.0 -47.2 -2.5 67.1 24.4 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.7 1,-0.2 5,-0.2 0.912 105.7 52.7 -53.5 -51.3 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 66 -4,-2.6 4,-1.7 1,-0.2 -1,-0.2 0.892 111.1 47.1 -54.6 -42.7 -2.9 70.7 28.6 42 58 A N H X S+ 0 0 65 -4,-1.4 4,-1.7 -3,-0.2 -1,-0.2 0.853 110.2 52.1 -70.4 -34.1 -5.5 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.7 1,-0.2 5,-0.4 0.930 108.7 51.6 -66.8 -42.6 -7.8 68.6 27.3 44 60 A E H X S+ 0 0 23 -4,-2.7 4,-2.1 1,-0.2 -2,-0.2 0.858 106.9 53.5 -61.5 -37.3 -7.6 70.3 30.7 45 61 A S H < S+ 0 0 101 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.907 113.8 42.9 -64.4 -39.9 -8.5 73.7 29.1 46 62 A A H < S+ 0 0 33 -4,-1.7 -2,-0.2 1,-0.2 -1,-0.2 0.902 131.4 19.9 -73.7 -43.9 -11.6 72.2 27.5 47 63 A F H < S- 0 0 47 -4,-2.7 -3,-0.2 -5,-0.1 4,-0.2 0.501 108.9-114.0-105.6 -8.0 -12.9 70.1 30.4 48 64 A G >X - 0 0 31 -4,-2.1 3,-1.1 -5,-0.4 4,-1.0 0.207 34.6 -79.4 85.8 149.4 -11.2 71.7 33.4 49 65 A K G >4 S+ 0 0 127 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.881 133.4 42.1 -50.0 -46.6 -8.6 70.1 35.6 50 66 A D G 34 S+ 0 0 147 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.641 107.3 65.3 -78.2 -13.0 -11.1 68.1 37.7 51 67 A G G <4 S+ 0 0 15 -3,-1.1 -33,-1.8 -4,-0.2 -34,-0.9 0.670 103.6 40.2 -84.7 -17.0 -13.1 67.2 34.5 52 68 A V E << - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.6 -33,-0.2 -0.993 63.8-150.5-138.3 137.7 -10.4 65.0 32.9 53 69 A W E - b 0 19A 25 -35,-2.6 -33,-3.0 -2,-0.4 2,-0.5 -0.926 12.8-152.9-106.1 129.5 -7.9 62.5 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.907 17.4 178.0-103.0 125.1 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.2 -2,-0.5 -50,-0.2 -0.951 11.3-161.4-134.6 115.1 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.3 2,-0.9 -2,-0.4 -33,-0.2 -0.520 30.2-109.6 -88.0 159.4 0.1 57.6 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.810 59.5 139.3 -93.0 107.8 1.0 54.0 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.6 23,-0.1 5,-0.1 0.165 30.7 75.2-113.4-124.4 4.0 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 -0.259 116.7 4.5 51.9-119.9 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 38 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.566 107.3 98.8 -72.2 -13.1 5.7 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.6 -1,-0.1 1,-0.2 13,-0.0 -0.682 42.3 168.0 -81.7 99.5 5.7 49.5 29.1 62 78 A R - 0 0 162 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.470 41.2-132.1 -87.1 -9.7 9.4 50.3 28.8 63 79 A A - 0 0 3 1,-0.2 -36,-2.9 -37,-0.1 2,-0.5 0.906 35.5-175.1 55.6 46.2 9.1 51.8 25.2 64 80 A T > - 0 0 68 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.633 25.5-140.0 -77.3 123.3 12.0 49.7 24.1 65 81 A L G > S+ 0 0 102 -2,-0.5 3,-2.0 1,-0.3 4,-0.2 0.871 98.9 59.4 -48.8 -47.0 13.0 50.5 20.4 66 82 A G G > S+ 0 0 52 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.775 89.4 72.0 -57.4 -28.6 13.7 46.9 19.6 67 83 A D G X S+ 0 0 41 -3,-1.5 3,-1.5 1,-0.3 -1,-0.3 0.623 75.8 80.5 -66.0 -10.9 10.1 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-2.0 -1,-0.3 -4,-0.3 -2,-0.2 0.785 88.6 58.6 -63.0 -25.6 8.9 47.6 17.3 69 85 A A G < S+ 0 0 78 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.530 82.1 104.3 -81.7 -10.5 10.0 44.5 15.4 70 86 A L S X S- 0 0 70 -3,-1.5 3,-2.5 -4,-0.2 5,-0.1 -0.375 91.8 -95.1 -70.0 156.1 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 113 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.811 123.8 35.4 -38.0 -51.2 4.7 40.8 15.7 72 88 A R T 3 S- 0 0 83 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.376 118.4-103.4 -92.8 7.4 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.5 2,-0.3 1,-0.2 36,-0.2 0.539 98.5 40.0 85.6 6.0 4.7 46.2 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.938 95.9 -71.5-166.8 177.5 5.3 46.1 20.8 75 91 A S > - 0 0 21 -2,-0.3 4,-1.9 1,-0.1 5,-0.2 -0.495 30.7-124.2 -85.7 157.5 5.7 43.5 23.6 76 92 A S H > S+ 0 0 104 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.889 113.5 56.5 -63.1 -39.0 3.0 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.882 105.4 50.6 -60.8 -39.9 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.925 109.0 50.6 -65.3 -43.4 3.1 46.3 27.3 79 95 A I H X S+ 0 0 8 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.910 109.0 52.1 -60.9 -41.2 -0.2 45.2 25.8 80 96 A R H X S+ 0 0 204 -4,-2.3 4,-2.2 1,-0.2 -1,-0.2 0.894 108.3 52.4 -62.6 -38.5 -1.1 43.6 29.2 81 97 A E H X S+ 0 0 53 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.946 112.5 42.7 -63.5 -48.8 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 3,-0.2 0.894 112.4 53.2 -67.1 -39.3 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 33 -4,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.929 107.0 54.2 -59.5 -43.1 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 20 -4,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.820 105.5 52.7 -60.5 -33.6 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 0 -4,-1.3 4,-2.5 -3,-0.2 -1,-0.2 0.916 109.2 47.8 -70.7 -41.7 -5.4 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.4 2,-0.2 -2,-0.2 0.902 112.8 50.2 -63.8 -39.6 -8.6 50.3 30.5 87 103 A Q H X S+ 0 0 104 -4,-2.5 4,-1.9 1,-0.2 -2,-0.2 0.905 109.8 50.5 -65.4 -37.9 -9.9 47.7 32.9 88 104 A Q H X S+ 0 0 76 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.913 109.6 50.8 -64.8 -41.3 -9.0 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 7,-0.2 0.926 110.1 49.7 -61.5 -43.9 -10.9 52.8 34.2 90 106 A N H < S+ 0 0 46 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.849 116.0 42.7 -63.6 -37.2 -13.9 50.7 33.7 91 107 A T H < S+ 0 0 118 -4,-1.9 -2,-0.2 2,-0.2 -1,-0.2 0.921 121.3 38.1 -76.6 -47.5 -13.9 49.5 37.3 92 108 A K H < S+ 0 0 50 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.918 134.9 16.3 -70.4 -46.2 -13.1 52.9 39.0 93 109 A a >< + 0 0 2 -4,-2.8 3,-1.5 -5,-0.3 -1,-0.2 -0.594 62.3 166.6-133.6 77.2 -15.3 55.1 36.7 94 110 A P T 3 S+ 0 0 63 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.732 79.8 52.3 -63.2 -21.0 -17.8 53.1 34.7 95 111 A D T 3 S+ 0 0 144 2,-0.1 2,-0.1 -5,-0.0 -5,-0.1 0.464 86.5 102.0 -95.8 -1.8 -19.7 56.3 33.7 96 112 A A S < S- 0 0 10 -3,-1.5 2,-0.5 -7,-0.2 -78,-0.2 -0.404 73.2-121.0 -79.8 158.1 -16.8 58.3 32.3 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.2 -2,-0.1 2,-0.3 -0.862 30.7-145.9 -97.2 133.2 -16.1 58.7 28.6 98 114 A Y E -cd 19 125A 0 26,-2.1 28,-2.3 -2,-0.5 29,-0.5 -0.722 18.5-179.7-103.4 153.7 -12.7 57.4 27.5 99 115 A I E -cd 20 127A 0 -80,-2.1 -78,-2.2 -2,-0.3 2,-0.3 -0.965 9.3-167.5-144.1 151.6 -10.3 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.0 -2,-0.3 2,-0.3 -0.908 9.5 174.2-141.0 168.1 -6.9 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.3 -2,-0.3 2,-0.3 -0.984 4.5-174.2-167.6 162.8 -3.8 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.6 -2,-0.3 2,-0.4 -0.983 14.0-143.7-163.2 153.8 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 18 -80,-1.7 3,-2.3 -2,-0.3 29,-0.2 -0.987 65.4 -40.1-126.1 131.9 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.7 4,-1.6 -2,-0.4 3,-1.4 -0.294 139.5 7.3 57.1-123.1 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 0.886 133.1 59.3 -55.5 -35.6 5.4 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.5 -82,-0.3 -1,-0.3 0.800 101.0 54.2 -62.3 -29.3 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.4 4,-2.4 24,-0.3 -1,-0.2 0.900 109.3 46.2 -71.6 -40.7 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.8 2,-0.2 -2,-0.2 0.907 113.3 51.2 -65.8 -40.8 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.7 4,-2.8 -36,-0.2 5,-0.2 0.929 109.6 48.9 -61.0 -47.2 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.5 4,-2.7 1,-0.2 5,-0.2 0.945 113.4 47.4 -59.4 -45.7 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.915 113.6 47.0 -62.3 -45.0 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.8 4,-1.9 2,-0.2 -1,-0.2 0.921 113.8 47.5 -64.6 -44.0 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.6 2,-0.2 -2,-0.2 0.942 112.7 48.0 -62.7 -48.2 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.7 3,-0.2 1,-0.2 -1,-0.2 0.897 109.4 54.3 -61.3 -39.8 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 67 -4,-2.3 -1,-0.2 -5,-0.2 -2,-0.2 0.892 114.6 40.4 -61.1 -40.6 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 75 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.636 92.6 112.7 -82.9 -18.2 -7.9 42.8 22.4 117 133 A L S < S- 0 0 4 -4,-1.6 2,-0.1 -3,-0.2 -3,-0.0 -0.186 81.5 -96.1 -57.8 146.9 -10.2 44.8 24.7 118 134 A D >> - 0 0 94 1,-0.1 4,-2.6 4,-0.1 3,-1.4 -0.458 36.8-122.4 -62.1 133.9 -13.5 43.5 25.8 119 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.7 2,-0.2 5,-0.1 0.821 108.5 59.7 -48.4 -41.3 -16.1 45.0 23.4 120 136 A A H 34 S+ 0 0 57 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.829 113.9 36.8 -60.8 -33.2 -18.1 46.6 26.3 121 137 A I H X4 S+ 0 0 10 -3,-1.4 3,-1.9 2,-0.2 4,-0.3 0.884 113.8 55.5 -84.8 -43.6 -15.1 48.6 27.4 122 138 A R H >< S+ 0 0 27 -4,-2.6 3,-2.1 1,-0.3 -2,-0.2 0.903 101.7 59.7 -54.7 -41.7 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 97 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.591 95.2 64.0 -65.2 -12.1 -17.1 50.8 22.9 124 140 A K T < S+ 0 0 64 -3,-1.9 -26,-2.1 -5,-0.1 2,-1.1 0.510 76.7 97.0 -88.2 -8.4 -16.6 53.4 25.7 125 141 A I E < -d 98 0A 0 -3,-2.1 -26,-0.2 -4,-0.3 3,-0.1 -0.729 56.5-170.5 -84.9 102.2 -13.6 54.9 23.9 126 142 A A E - 0 0 3 -28,-2.3 2,-0.3 -2,-1.1 -27,-0.2 0.690 65.0 -3.9 -66.6 -22.8 -15.2 57.8 22.1 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.950 56.3-158.4-169.8 149.7 -12.1 58.6 20.0 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.0 -2,-0.3 2,-0.4 -1.000 6.6-158.2-137.8 135.6 -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 -0.949 7.1-169.1-115.8 134.4 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.3 24,-3.0 -2,-0.4 2,-0.4 -0.987 2.7-163.8-124.7 128.2 -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 -0.937 76.9 -3.1-111.3 136.1 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.5 2,-0.6 -2,-0.4 -1,-0.2 0.934 85.8-153.2 49.0 50.7 3.4 58.0 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.2 -0.429 10.2-159.2 -61.0 104.9 1.3 54.9 13.3 134 150 A T T 3 S+ 0 0 5 -2,-0.6 4,-0.2 -30,-0.6 -1,-0.2 0.644 91.6 45.0 -62.6 -20.3 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 46 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.053 78.3 117.5-111.0 23.9 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 36 -3,-1.9 5,-2.6 25,-0.4 6,-0.3 0.924 81.0 36.6 -57.0 -49.3 -0.6 52.1 9.3 137 153 A L T >45S+ 0 0 79 24,-0.3 3,-1.3 -4,-0.2 -1,-0.2 0.952 117.6 51.4 -70.4 -47.5 0.1 50.3 6.0 138 154 A Q T 345S+ 0 0 84 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.853 119.1 36.3 -58.1 -39.2 -0.4 46.8 7.5 139 155 A N T ><5S- 0 0 54 -4,-2.6 3,-1.3 3,-0.1 -1,-0.3 0.280 109.3-119.4 -98.0 7.8 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 182 -3,-1.3 -3,-0.2 1,-0.3 -4,-0.1 0.858 71.5 -56.4 57.0 38.4 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.5 3,-2.0 -2,-0.2 -31,-0.1 -0.979 46.6-106.3-111.1 121.3 -7.5 49.9 14.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.247 100.1 5.8 -51.5 133.5 -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 0.584 108.9 106.9 68.9 14.3 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 2 -3,-2.0 -3,-0.5 -23,-0.0 -1,-0.2 -0.979 76.2-103.9-127.1 133.9 -12.7 49.8 16.1 147 163 A P > - 0 0 43 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.243 16.3-136.4 -58.6 139.4 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 49 1,-0.3 3,-1.6 2,-0.2 -2,-0.0 0.846 102.4 62.1 -62.2 -35.9 -13.1 54.4 11.4 149 165 A D G 3 S+ 0 0 102 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.710 104.6 48.4 -66.0 -19.4 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 68 -3,-1.2 -22,-2.5 -23,-0.1 2,-0.4 0.346 101.6 82.8 -99.8 4.9 -13.7 57.3 16.0 151 167 A T E < -e 128 0A 17 -3,-1.6 2,-0.4 -24,-0.2 -22,-0.2 -0.893 51.1-178.0-114.3 138.1 -10.1 57.0 14.7 152 168 A K E -e 129 0A 80 -24,-2.0 -22,-2.3 -2,-0.4 2,-0.4 -0.975 8.7-164.4-135.0 121.9 -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 -0.889 6.8-160.9-109.2 133.0 -4.3 59.0 12.2 154 170 A F E +e 131 0A 17 -24,-3.0 -22,-2.5 -2,-0.4 2,-0.5 -0.961 22.6 162.9-112.4 106.8 -1.6 61.5 11.8 155 171 A b - 0 0 44 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.960 27.7-142.0-129.8 110.5 1.0 60.2 9.4 156 172 A N > - 0 0 47 -2,-0.5 3,-2.1 15,-0.2 2,-0.2 -0.399 27.8-100.1 -71.5 149.8 3.4 62.7 7.9 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.510 113.9 23.1 -68.1 129.8 4.6 62.5 4.3 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.4 -2,-0.2 -1,-0.3 0.385 83.2 130.7 93.9 -7.2 8.0 60.9 4.4 159 175 A D X - 0 0 3 -3,-2.1 3,-2.0 12,-0.2 4,-0.4 -0.716 45.1-160.9 -82.0 98.6 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 66 -2,-1.4 5,-2.0 1,-0.3 3,-1.2 0.721 80.9 68.1 -54.3 -26.0 8.7 55.8 6.7 161 177 A V G > 5S+ 0 0 4 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.763 96.8 55.3 -69.4 -21.1 6.9 54.0 9.6 162 178 A b G < 5S+ 0 0 9 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.608 105.0 55.5 -83.3 -10.1 3.6 54.8 8.0 163 179 A T G < 5S- 0 0 102 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.143 129.3 -85.2-111.6 20.3 4.7 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 0.521 94.1 105.9 93.0 5.4 5.6 49.8 6.1 165 181 A S < - 0 0 40 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.641 62.0-142.3-112.5 169.6 9.2 50.3 7.3 166 182 A L + 0 0 94 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.215 60.6 124.1-113.6 12.7 10.8 50.7 10.7 167 183 A I - 0 0 104 -7,-0.1 2,-0.7 1,-0.1 -6,-0.3 -0.569 56.8-138.1 -77.2 134.2 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 -0.850 30.4 170.5 -98.1 113.4 13.1 56.6 11.6 169 185 A A > - 0 0 30 -2,-0.7 3,-1.9 -11,-0.1 4,-0.4 -0.719 49.2 -89.7-115.3 170.0 13.4 59.7 9.5 170 186 A A G > S+ 0 0 77 1,-0.3 3,-2.1 -2,-0.2 4,-0.1 0.832 120.1 60.6 -49.7 -44.8 12.9 63.4 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.3 0, 0.0 -1,-0.3 0.760 93.8 66.8 -59.1 -21.6 9.2 63.6 9.5 172 188 A H G < S+ 0 0 5 -3,-1.9 3,-0.2 1,-0.3 -2,-0.2 0.731 102.1 47.9 -68.9 -21.6 8.6 61.0 12.3 173 189 A L G < S+ 0 0 120 -3,-2.1 3,-0.3 -4,-0.4 -1,-0.3 0.198 92.4 84.5-102.9 14.8 9.7 63.6 14.8 174 190 A A < + 0 0 51 -3,-1.3 4,-0.2 1,-0.2 -1,-0.2 -0.163 49.5 106.4-112.9 41.1 7.5 66.4 13.4 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 5,-0.2 0.430 44.6 104.9 -98.2 3.8 4.2 65.8 15.1 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.4 1,-0.2 5,-0.2 0.898 79.8 48.5 -47.5 -56.7 4.4 68.7 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.4 0, 0.0 3,-0.2 0.884 110.9 51.8 -54.7 -41.7 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 34 1,-0.2 5,-2.6 -4,-0.2 3,-0.3 0.908 108.3 50.1 -63.4 -42.9 -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 0.743 111.8 50.6 -67.5 -24.0 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 141 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.716 129.9 0.9 -85.2 -25.1 -1.1 71.0 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.4 4,-2.5 -3,-0.3 5,-0.2 0.579 125.1 33.2-127.6 -82.7 -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 0.823 113.9 57.3 -55.3 -34.7 -6.0 68.9 15.5 183 199 A A H > S+ 0 0 4 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.892 115.2 59.1 -65.0 -30.9 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 127 -4,-2.5 4,-2.3 1,-0.2 -2,-0.2 0.942 108.1 45.1 -58.1 -47.1 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 24 -4,-2.6 4,-2.5 2,-0.2 -1,-0.2 0.927 113.6 49.0 -61.2 -48.6 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.916 112.0 48.3 -60.2 -43.8 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 26 -4,-2.9 4,-2.7 1,-0.2 5,-0.2 0.932 111.7 50.2 -62.7 -44.5 -12.7 67.1 22.3 189 205 A E H X S+ 0 0 108 -4,-2.3 4,-2.0 -5,-0.3 -2,-0.2 0.908 110.7 49.2 -60.5 -44.5 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 42 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.843 111.7 48.7 -66.5 -34.3 -15.6 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.6 -5,-0.2 3,-0.6 0.941 112.9 46.9 -70.4 -46.4 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 113 -4,-2.7 4,-2.4 1,-0.2 -2,-0.2 0.815 101.8 66.4 -65.7 -29.2 -18.8 66.3 23.1 193 209 A A H 3< S+ 0 0 79 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.877 116.6 26.0 -59.2 -38.3 -20.5 64.3 20.3 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.738 130.8 38.4 -98.5 -26.6 -21.6 61.7 22.9 195 211 A R H < S- 0 0 103 -4,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.681 85.7-160.4 -97.0 -18.4 -21.7 63.7 26.1 196 212 A G < 0 0 39 -4,-2.4 -1,-0.3 -5,-0.3 -2,-0.1 -0.555 360.0 360.0 71.8-140.2 -23.1 66.9 24.7 197 213 A S 0 0 159 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 0.187 360.0 360.0 172.7 360.0 -22.4 69.8 27.1