==== 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 1XZH . 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) . 8498.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 135 68.5 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 . 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 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 0 237 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-126.9 4.6 67.3 32.8 2 18 A T + 0 0 40 30,-0.1 30,-2.4 1,-0.1 29,-2.1 0.515 360.0 57.2 -81.8 -3.8 5.8 63.9 31.4 3 19 A T + 0 0 78 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.989 57.4 165.9-124.1 127.2 4.3 61.6 34.1 4 20 A R + 0 0 39 -2,-0.5 52,-2.5 49,-0.0 3,-0.1 -0.989 10.9 168.6-140.6 126.1 0.6 61.6 34.8 5 21 A D B > +A 55 0A 45 -2,-0.4 4,-2.9 50,-0.2 5,-0.3 -0.314 25.2 141.6-126.7 49.6 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 33 48,-2.3 4,-1.6 1,-0.2 49,-0.2 0.850 73.0 48.0 -65.5 -33.2 -4.5 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 0.960 115.3 43.7 -71.3 -48.0 -6.5 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 0.921 122.7 38.9 -61.8 -41.5 -4.3 55.3 39.3 9 25 A N H < S+ 0 0 124 -4,-2.9 -1,-0.2 2,-0.1 -2,-0.2 0.743 95.2 113.9 -80.2 -20.3 -4.2 58.2 41.8 10 26 A G < - 0 0 13 -4,-1.6 2,-0.5 -5,-0.3 5,-0.1 -0.085 69.3-117.1 -66.1 143.0 -7.8 59.2 41.4 11 27 A N > - 0 0 112 3,-0.3 3,-1.8 1,-0.2 -1,-0.1 -0.696 13.9-146.8 -81.3 124.7 -10.6 58.9 44.0 12 28 A S G > S+ 0 0 70 -2,-0.5 3,-0.7 1,-0.3 -1,-0.2 0.765 97.0 61.7 -59.6 -30.6 -13.3 56.6 42.9 13 29 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.648 111.6 38.4 -73.9 -14.0 -15.8 58.8 44.8 14 30 A S G < S+ 0 0 81 -3,-1.8 -1,-0.3 2,-0.0 -3,-0.3 -0.442 82.5 179.0-136.0 62.3 -15.0 61.7 42.5 15 31 A a < - 0 0 45 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.285 29.4-118.9 -59.4 141.5 -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 -0.442 18.1-127.0 -71.3 160.4 -13.6 62.6 36.2 17 33 A D S S+ 0 0 90 34,-0.9 80,-2.9 33,-0.2 2,-0.4 0.735 95.0 40.3 -78.4 -25.5 -16.2 62.6 33.3 18 34 A V E -bc 52 97A 2 33,-1.7 35,-2.6 78,-0.2 2,-0.5 -0.989 66.4-167.1-128.8 133.6 -13.4 61.9 30.7 19 35 A I E -bc 53 98A 0 78,-2.4 80,-2.2 -2,-0.4 2,-0.5 -0.989 5.5-163.5-125.4 123.2 -10.4 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.1 35,-2.7 -2,-0.5 2,-0.5 -0.926 2.4-169.1-107.6 125.8 -7.6 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 -0.967 13.1-178.1-119.1 123.2 -5.1 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-1.9 -2,-0.5 2,-0.5 -0.977 18.6-153.8-130.9 137.7 -2.0 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-2.0 -2,-0.4 87,-0.1 -0.939 19.9-139.9-114.6 127.3 1.1 55.5 25.2 24 40 A R - 0 0 18 -2,-0.5 82,-0.4 7,-0.4 9,-0.1 -0.095 22.0 -99.2 -77.1 172.7 4.4 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.7 80,-0.2 -1,-0.1 -0.271 57.8 -57.9 -85.0-179.7 6.9 56.5 21.7 26 42 A S T 3 S+ 0 0 21 1,-0.3 -1,-0.2 38,-0.1 37,-0.1 -0.265 118.8 1.4 -64.3 139.5 10.2 54.6 21.9 27 43 A T T 3 S+ 0 0 115 36,-2.6 -1,-0.3 35,-0.3 2,-0.1 0.517 94.7 143.3 65.1 7.1 12.8 55.8 24.4 28 44 A E < - 0 0 27 -3,-1.7 -1,-0.2 35,-0.2 2,-0.1 -0.410 47.3-111.2 -78.9 161.0 10.6 58.6 25.5 29 45 A T S > S- 0 0 93 -3,-0.1 4,-2.2 -2,-0.1 3,-0.5 -0.402 71.0 -1.2 -93.5 168.8 10.5 59.8 29.2 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.235 105.7 -68.6 54.6-142.5 7.9 59.6 32.0 31 47 A N T 4 S+ 0 0 6 -29,-2.1 26,-0.7 2,-0.1 -7,-0.4 0.334 133.4 48.1-122.0 8.2 4.7 57.9 30.7 32 48 A L T >> S- 0 0 0 -30,-2.4 4,-1.8 -3,-0.5 3,-0.5 0.607 82.1-173.5-115.5 -20.1 3.6 60.8 28.4 33 49 A G T 3< - 0 0 2 -4,-2.2 -2,-0.1 -31,-0.6 -1,-0.1 -0.127 55.6 -31.2 57.8-146.0 6.9 61.5 26.4 34 50 A T T 34 S+ 0 0 96 1,-0.2 4,-0.2 2,-0.1 -1,-0.2 0.764 138.3 32.9 -82.7 -30.5 7.1 64.4 24.0 35 51 A L T X> S+ 0 0 10 -3,-0.5 4,-1.6 2,-0.1 3,-0.6 0.790 99.7 74.6 -95.9 -33.1 3.5 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.8 4,-2.9 1,-0.2 5,-0.1 0.868 91.6 55.2 -50.5 -48.3 1.3 63.6 25.6 37 53 A P H 3> S+ 0 0 27 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.870 106.3 52.1 -60.0 -38.7 1.7 66.8 27.7 38 54 A S H <> S+ 0 0 36 -3,-0.6 4,-1.4 -4,-0.2 -2,-0.2 0.902 111.9 45.4 -62.6 -42.3 0.5 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.1 1,-0.2 3,-0.4 0.973 111.8 53.9 -65.6 -45.1 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.9 4,-2.6 1,-0.2 -2,-0.2 0.894 104.9 51.8 -55.3 -48.2 -3.2 66.9 28.1 41 57 A S H X S+ 0 0 64 -4,-2.5 4,-2.2 1,-0.2 -1,-0.2 0.885 111.0 48.2 -61.4 -34.8 -3.1 70.7 28.7 42 58 A N H X S+ 0 0 63 -4,-1.4 4,-1.8 -3,-0.4 -1,-0.2 0.863 110.0 50.9 -77.3 -31.2 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.1 4,-2.9 2,-0.2 5,-0.3 0.930 110.1 51.6 -68.4 -39.0 -8.0 68.6 27.2 44 60 A E H X S+ 0 0 25 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.888 107.0 52.8 -63.2 -40.9 -7.7 70.3 30.6 45 61 A S H < S+ 0 0 102 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.905 114.7 42.7 -57.6 -39.9 -8.6 73.6 29.1 46 62 A A H < S+ 0 0 31 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.903 130.2 21.0 -77.6 -38.9 -11.7 72.0 27.5 47 63 A F H < S- 0 0 46 -4,-2.9 -3,-0.2 -5,-0.1 -2,-0.2 0.496 107.3-112.6-109.9 -7.1 -13.0 70.0 30.4 48 64 A G >X - 0 0 33 -4,-2.3 3,-1.2 -5,-0.3 4,-1.0 0.216 35.0 -82.8 83.0 151.0 -11.4 71.6 33.4 49 65 A K G >4 S+ 0 0 127 1,-0.3 3,-0.5 2,-0.2 -1,-0.1 0.899 133.5 43.5 -57.7 -41.1 -8.7 70.0 35.7 50 66 A D G 34 S+ 0 0 151 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.639 107.3 65.8 -78.1 -11.4 -11.3 68.0 37.7 51 67 A G G <4 S+ 0 0 13 -3,-1.2 -33,-1.7 -35,-0.2 -34,-0.9 0.711 103.5 36.8 -87.2 -21.7 -13.1 67.1 34.5 52 68 A V E << - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.5 -33,-0.2 -0.992 64.0-148.8-136.0 139.8 -10.5 64.9 32.8 53 69 A W E - b 0 19A 25 -35,-2.6 -33,-3.1 -2,-0.4 2,-0.5 -0.925 13.4-153.2-106.4 130.6 -8.0 62.4 34.1 54 70 A I E + b 0 20A 1 -2,-0.5 -48,-2.3 -35,-0.2 2,-0.4 -0.922 18.1 177.1-104.8 124.4 -4.8 62.0 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.7 -33,-2.1 -2,-0.5 -50,-0.2 -0.956 11.9-161.0-134.0 113.3 -3.2 58.6 32.5 56 72 A G E - b 0 22A 0 -52,-2.5 2,-0.9 -2,-0.4 -33,-0.2 -0.526 31.0-108.6 -88.0 163.0 0.0 57.5 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.7 25,-0.1 -0.806 60.2 141.2 -93.3 108.9 0.9 53.8 30.2 58 74 A G > + 0 0 17 -2,-0.9 3,-2.6 23,-0.1 5,-0.1 0.101 31.1 75.2-113.5-126.7 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 45 1,-0.3 19,-0.1 -2,-0.1 -2,-0.0 -0.296 117.5 3.1 55.4-120.6 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 38 17,-0.2 2,-1.3 1,-0.1 -1,-0.3 0.619 108.9 98.0 -74.7 -13.4 5.8 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.6 -1,-0.1 1,-0.2 -2,-0.0 -0.667 39.0 160.7 -83.1 101.0 5.7 49.6 29.1 62 78 A R - 0 0 160 -2,-1.3 -35,-0.3 2,-0.0 -1,-0.2 0.322 43.8-134.8 -94.6 -5.2 9.4 50.5 28.9 63 79 A A - 0 0 1 1,-0.2 -36,-2.6 -37,-0.1 2,-0.3 0.839 30.1-173.6 50.7 49.7 9.0 51.6 25.3 64 80 A P > - 0 0 51 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.585 27.3-133.8 -75.9 133.8 12.3 49.8 24.0 65 81 A L G > S+ 0 0 103 -2,-0.3 3,-1.7 1,-0.3 4,-0.3 0.843 101.7 63.4 -51.6 -38.7 13.0 50.7 20.4 66 82 A G G > S+ 0 0 56 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.824 87.8 70.2 -61.2 -30.3 13.7 47.0 19.6 67 83 A D G X S+ 0 0 42 -3,-1.4 3,-1.7 1,-0.3 -1,-0.3 0.664 76.9 80.2 -70.0 -8.7 10.1 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-1.7 -1,-0.3 -4,-0.3 -2,-0.2 0.813 89.2 57.9 -61.4 -25.2 8.9 47.7 17.2 69 85 A A G < S+ 0 0 77 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.536 83.0 105.4 -83.9 -8.7 10.1 44.6 15.4 70 86 A L S X S- 0 0 70 -3,-1.7 3,-2.4 -4,-0.2 5,-0.1 -0.379 91.0 -96.3 -70.1 157.5 7.9 42.2 17.4 71 87 A P T 3 S+ 0 0 118 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.835 125.0 34.2 -42.5 -49.2 4.7 40.7 15.7 72 88 A R T 3 S- 0 0 82 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.423 118.2-106.6 -92.2 4.2 2.2 43.3 17.1 73 89 A G S < S+ 0 0 0 -3,-2.4 2,-0.3 1,-0.2 36,-0.2 0.595 98.4 43.4 83.0 10.1 4.8 46.2 17.0 74 90 A T S S- 0 0 5 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.2 -0.941 96.6 -77.1-166.5 177.9 5.2 46.1 20.8 75 91 A S > - 0 0 24 -2,-0.3 4,-2.0 1,-0.1 5,-0.1 -0.533 29.1-122.1 -90.7 162.4 5.6 43.5 23.6 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.892 114.3 56.5 -62.7 -39.3 2.9 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.903 105.7 50.2 -61.1 -39.0 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.929 109.8 50.6 -66.4 -40.2 3.1 46.2 27.3 79 95 A I H X S+ 0 0 7 -4,-2.0 4,-3.1 1,-0.2 5,-0.2 0.931 108.8 51.8 -63.8 -41.3 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 206 -4,-2.7 4,-2.6 1,-0.2 -1,-0.2 0.902 108.3 52.8 -61.3 -38.5 -1.2 43.6 29.2 81 97 A E H X S+ 0 0 54 -4,-2.0 4,-1.4 -5,-0.2 -1,-0.2 0.950 112.3 42.6 -62.9 -47.6 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 3,-0.4 0.933 112.8 52.7 -71.3 -38.7 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 30 -4,-3.1 4,-2.6 1,-0.2 -1,-0.2 0.931 106.8 55.5 -55.6 -42.9 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 22 -4,-2.6 4,-2.4 -5,-0.2 -1,-0.2 0.831 106.0 50.1 -59.8 -35.7 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.4 -3,-0.4 -1,-0.2 0.920 109.7 49.2 -74.0 -40.8 -5.5 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.3 4,-2.5 2,-0.2 -2,-0.2 0.928 113.3 48.8 -61.2 -41.3 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 91 -4,-2.6 4,-2.1 -5,-0.2 -2,-0.2 0.925 109.9 51.5 -66.6 -37.2 -10.0 47.7 32.8 88 104 A Q H X S+ 0 0 81 -4,-2.4 4,-3.1 2,-0.2 5,-0.4 0.908 110.7 48.6 -61.9 -40.9 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 7,-0.2 0.936 110.0 51.0 -63.9 -42.4 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.867 117.3 40.0 -64.8 -36.5 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 112 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.939 119.4 42.5 -77.6 -51.5 -14.1 49.5 37.1 92 108 A K H < S+ 0 0 51 -4,-3.1 -3,-0.2 1,-0.2 -2,-0.2 0.930 132.3 18.6 -61.1 -45.8 -13.2 52.8 38.9 93 109 A a >< + 0 0 5 -4,-2.6 3,-1.7 -5,-0.4 -1,-0.2 -0.628 63.9 173.7-133.9 78.0 -15.4 55.1 36.8 94 110 A P T 3 S+ 0 0 70 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.766 80.8 49.9 -57.8 -23.7 -18.1 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 0.470 84.8 108.7 -96.9 0.9 -19.7 56.4 33.7 96 112 A A < - 0 0 7 -3,-1.7 2,-0.4 -7,-0.2 -78,-0.2 -0.449 68.4-126.9 -78.4 148.9 -16.7 58.1 32.3 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.4 -2,-0.1 2,-0.3 -0.807 28.4-143.7 -88.8 137.8 -16.2 58.5 28.6 98 114 A L E -cd 19 125A 2 26,-2.2 28,-2.4 -2,-0.4 29,-0.5 -0.723 19.7-179.7-104.8 153.5 -12.7 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.2 -78,-2.1 -2,-0.3 2,-0.3 -0.952 10.2-167.5-142.3 156.7 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-2.1 -2,-0.3 2,-0.3 -0.932 10.5 172.6-145.8 162.6 -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 4.2-175.9-163.6 164.3 -3.9 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 -0.969 15.6-140.6-164.4 155.2 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-2.0 3,-2.3 -2,-0.3 29,-0.2 -0.984 65.0 -41.8-123.5 131.8 2.7 57.8 19.3 104 120 A S T >> S+ 0 0 10 27,-2.9 4,-1.8 -2,-0.4 3,-1.0 -0.295 139.5 8.8 58.9-120.1 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 0.898 133.2 57.5 -57.4 -36.5 5.4 52.3 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.7 -82,-0.4 -2,-0.3 0.804 102.3 54.4 -63.0 -28.9 2.7 53.7 21.6 107 123 A A H <> S+ 0 0 0 -3,-1.0 4,-2.6 24,-0.2 -1,-0.2 0.908 109.6 46.1 -72.1 -39.3 0.3 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.919 113.6 50.6 -66.3 -38.6 0.9 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.8 -36,-0.2 5,-0.2 0.935 109.8 48.8 -63.5 -44.7 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.7 4,-2.8 1,-0.2 5,-0.3 0.955 113.6 47.6 -61.7 -42.2 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.918 113.6 46.5 -66.3 -41.5 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.8 4,-1.8 2,-0.2 -1,-0.2 0.932 114.4 48.6 -66.5 -41.7 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.8 4,-1.4 -5,-0.2 -2,-0.2 0.940 111.9 46.6 -61.6 -49.1 -4.8 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.8 3,-0.5 1,-0.3 -1,-0.2 0.911 109.6 55.7 -66.6 -38.0 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 70 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.2 0.892 113.8 40.5 -58.9 -39.9 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 74 -4,-1.8 -1,-0.2 -3,-0.2 -2,-0.2 0.610 92.8 114.5 -84.9 -14.2 -8.0 42.8 22.3 117 133 A L S < S- 0 0 6 -4,-1.4 2,-0.2 -3,-0.5 -3,-0.0 -0.168 81.0 -95.8 -59.3 148.6 -10.2 44.8 24.6 118 134 A D >> - 0 0 91 1,-0.1 4,-2.7 4,-0.0 3,-1.2 -0.481 38.7-125.5 -57.5 133.2 -13.6 43.5 25.9 119 135 A S H 3> S+ 0 0 63 1,-0.3 4,-2.9 2,-0.2 -1,-0.1 0.832 106.6 61.2 -59.4 -36.4 -16.0 45.1 23.4 120 136 A A H 34 S+ 0 0 54 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.845 112.7 38.0 -62.5 -31.4 -18.1 46.7 26.2 121 137 A I H X4 S+ 0 0 10 -3,-1.2 3,-1.9 2,-0.2 4,-0.4 0.883 113.3 55.2 -83.0 -41.6 -15.0 48.7 27.3 122 138 A R H >< S+ 0 0 27 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.916 101.8 60.9 -55.5 -37.7 -13.8 49.3 23.7 123 139 A D T 3< S+ 0 0 102 -4,-2.9 -1,-0.3 1,-0.3 -2,-0.2 0.660 95.7 61.0 -66.5 -17.4 -17.3 50.8 23.1 124 140 A K T < S+ 0 0 58 -3,-1.9 -26,-2.2 -4,-0.2 2,-1.2 0.525 78.0 97.0 -85.0 -7.6 -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 -0.677 54.4-173.5 -85.6 100.8 -13.6 54.9 23.8 126 142 A A E + 0 0 3 -28,-2.4 2,-0.3 -2,-1.2 -27,-0.2 0.677 64.3 0.3 -70.7 -19.0 -15.2 57.7 22.0 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 2,-0.0 2,-0.4 -0.944 57.6-162.3-167.4 144.2 -12.1 58.7 19.9 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.3 -2,-0.3 2,-0.4 -0.998 6.7-157.8-134.4 137.9 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-2.1 -27,-1.7 -2,-0.4 2,-0.4 -0.956 6.5-169.2-117.2 136.1 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.6 24,-2.9 -2,-0.4 2,-0.4 -0.986 1.8-165.7-124.4 127.9 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.6 -27,-2.9 -2,-0.4 -24,-0.2 -0.952 76.7 -0.9-113.4 136.3 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 0.946 85.7-154.6 53.5 50.0 3.4 58.0 13.4 133 149 A Y > - 0 0 0 21,-0.4 3,-2.0 -3,-0.3 4,-0.3 -0.473 10.8-160.7 -66.2 105.5 1.3 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 0.659 91.4 45.0 -65.0 -18.8 3.8 52.0 12.7 135 151 A K T 3> S+ 0 0 47 1,-0.1 4,-2.7 2,-0.1 6,-0.3 0.064 78.7 116.6-109.8 23.2 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 34 -3,-2.0 5,-2.6 25,-0.4 4,-0.3 0.964 81.3 36.9 -57.7 -50.1 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 76 24,-0.4 3,-1.6 -4,-0.3 -1,-0.2 0.968 118.1 49.8 -69.3 -47.2 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 86 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.845 119.6 37.4 -62.7 -36.4 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 54 -4,-2.7 3,-1.4 3,-0.1 -1,-0.3 0.295 109.8-120.9 -96.5 6.7 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 182 -3,-1.6 -3,-0.2 -4,-0.3 -4,-0.1 0.854 70.9 -56.1 56.5 38.9 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.4 3,-2.0 -2,-0.3 -31,-0.1 -0.967 46.3-106.8-101.6 125.0 -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 -0.243 99.9 5.8 -54.1 134.8 -9.0 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 0.561 110.0 104.6 69.5 13.1 -12.5 46.0 15.6 146 162 A Y S < S- 0 0 2 -3,-2.0 -3,-0.4 -23,-0.0 -1,-0.2 -0.969 76.8-102.6-131.1 138.0 -12.8 49.8 16.1 147 163 A P > - 0 0 47 0, 0.0 3,-1.4 0, 0.0 4,-0.3 -0.335 16.2-136.0 -67.9 143.3 -14.8 52.2 13.9 148 164 A A G > S+ 0 0 48 1,-0.3 3,-1.5 2,-0.2 -2,-0.0 0.831 102.6 61.8 -60.8 -34.3 -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 0.725 105.1 48.0 -71.5 -14.8 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 65 -3,-1.4 -22,-2.5 -23,-0.1 2,-0.4 0.389 101.5 83.0-100.6 5.0 -13.7 57.3 16.0 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -4,-0.3 -22,-0.2 -0.885 52.2-176.6-111.5 136.9 -10.2 57.0 14.7 152 168 A K E -e 129 0A 78 -24,-2.3 -22,-2.6 -2,-0.4 2,-0.4 -0.982 7.9-165.8-131.9 125.2 -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 -0.909 6.7-162.1-109.8 132.1 -4.4 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 -0.977 22.2 162.9-112.7 110.5 -1.6 61.6 11.8 155 171 A b - 0 0 42 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.965 27.8-142.5-134.2 108.4 1.0 60.2 9.4 156 172 A N > - 0 0 48 -2,-0.4 3,-2.1 15,-0.2 6,-0.2 -0.457 27.3-100.2 -69.3 146.9 3.3 62.7 7.8 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.424 114.0 24.2 -64.2 134.2 4.5 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 0.459 84.1 129.6 86.2 -1.6 8.0 60.9 4.3 159 175 A D X - 0 0 3 -3,-2.1 3,-2.2 12,-0.2 4,-0.4 -0.732 45.6-162.1 -86.0 103.6 7.4 59.2 7.7 160 176 A L G > >S+ 0 0 62 -2,-1.3 5,-2.2 1,-0.3 3,-1.2 0.735 79.9 68.0 -62.6 -22.6 8.5 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 0.776 95.5 58.4 -71.0 -20.2 6.9 54.0 9.5 162 178 A b G < 5S+ 0 0 9 -3,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.605 104.3 52.9 -80.2 -9.0 3.5 54.9 8.0 163 179 A T G < 5S- 0 0 95 -3,-1.2 -1,-0.2 -4,-0.4 -2,-0.2 0.037 130.5 -84.3-120.3 27.2 4.4 53.1 4.8 164 180 A G T < 5S+ 0 0 36 -3,-0.8 2,-0.2 1,-0.3 -3,-0.2 0.541 92.9 111.3 91.3 7.2 5.5 49.8 6.2 165 181 A S < - 0 0 36 -5,-2.2 -1,-0.3 2,-0.1 -2,-0.1 -0.611 59.1-145.2-106.2 167.2 9.1 50.5 7.2 166 182 A L + 0 0 92 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.111 60.0 122.6-115.6 25.0 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 -0.674 58.2-137.9 -82.6 136.4 13.2 53.4 9.6 168 184 A V + 0 0 85 -2,-0.3 2,-0.3 -8,-0.1 -9,-0.1 -0.865 30.9 173.0 -99.4 113.3 13.0 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-2.1 -11,-0.1 4,-0.5 -0.742 48.9 -91.3-112.9 166.4 13.3 59.7 9.4 170 186 A A G > S+ 0 0 79 1,-0.3 3,-2.0 -2,-0.3 -11,-0.1 0.830 120.5 62.0 -51.3 -41.1 12.9 63.4 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.757 93.5 66.6 -58.2 -21.9 9.1 63.5 9.6 172 188 A H G < S+ 0 0 4 -3,-2.1 3,-0.3 1,-0.3 -2,-0.2 0.772 101.8 47.8 -68.5 -24.1 8.6 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-2.0 -1,-0.3 -4,-0.5 3,-0.3 0.168 93.1 83.9-100.7 17.3 9.7 63.5 14.8 174 190 A A < + 0 0 49 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.160 48.9 105.8-118.2 38.8 7.5 66.2 13.5 175 191 A Y > + 0 0 3 -3,-0.3 4,-2.1 1,-0.2 3,-0.2 0.406 44.6 106.1 -98.2 6.5 4.1 65.7 15.2 176 192 A G H > S+ 0 0 20 -3,-0.3 4,-1.6 1,-0.2 5,-0.2 0.908 79.9 48.3 -50.7 -53.6 4.4 68.6 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.882 111.3 51.9 -57.6 -39.2 1.8 70.9 15.8 178 194 A D H 4>S+ 0 0 33 -3,-0.2 5,-2.8 1,-0.2 -2,-0.2 0.893 108.6 48.8 -63.6 -40.9 -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 0.775 113.0 50.6 -71.2 -25.6 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.730 130.4 0.6 -80.1 -25.9 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.4 4,-2.5 -3,-0.2 5,-0.2 0.569 125.7 34.1-128.9 -78.7 -4.1 71.6 17.7 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.6 0, 0.0 5,-0.2 0.829 113.3 55.0 -64.0 -33.6 -5.9 69.0 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-3.0 0, 0.0 5,-0.3 0.930 115.3 57.5 -61.7 -36.7 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 124 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.949 108.6 44.9 -55.7 -46.3 -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 0.924 114.1 48.9 -61.1 -47.3 -10.6 65.7 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.916 111.9 47.6 -64.5 -41.0 -10.7 64.2 20.8 188 204 A I H X S+ 0 0 25 -4,-3.0 4,-2.8 1,-0.2 5,-0.2 0.923 112.0 51.3 -63.9 -43.6 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 102 -4,-2.5 4,-2.1 -5,-0.3 -2,-0.2 0.932 110.5 47.7 -60.5 -45.8 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 44 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.845 112.6 48.9 -67.3 -35.4 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.2 4,-2.8 -5,-0.2 3,-0.7 0.944 113.2 46.5 -66.3 -47.0 -16.3 63.4 23.5 192 208 A R H 3X S+ 0 0 110 -4,-2.8 4,-2.5 1,-0.2 -2,-0.2 0.836 102.5 65.9 -64.6 -29.5 -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 0.869 117.1 25.9 -62.1 -33.6 -20.5 64.3 20.2 194 210 A V H << S+ 0 0 81 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.756 130.0 38.9-103.3 -24.6 -21.6 61.7 22.8 195 211 A R H < S- 0 0 100 -4,-2.8 -3,-0.2 1,-0.3 2,-0.2 0.633 85.9-157.5 -98.1 -11.5 -21.7 63.7 26.1 196 212 A G < 0 0 43 -4,-2.5 -1,-0.3 -5,-0.3 -2,-0.1 -0.529 360.0 360.0 68.1-140.8 -23.2 66.9 24.7 197 213 A S 0 0 158 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.0 -0.086 360.0 360.0 167.9 360.0 -22.3 69.7 27.0