==== 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 1XZF . 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) . 8532.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 134 68.0 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 . 11 5.6 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 0 239 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-117.7 4.8 67.2 33.0 2 18 A T + 0 0 38 1,-0.1 30,-2.3 30,-0.1 29,-2.3 0.479 360.0 63.3 -83.2 -4.4 5.9 63.9 31.4 3 19 A T + 0 0 77 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.983 56.7 163.0-124.1 119.9 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 -0.992 10.9 167.1-135.3 125.3 0.6 61.7 34.8 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.272 24.1 142.9-128.7 47.6 -1.1 59.0 36.8 6 22 A D H > S+ 0 0 36 48,-2.2 4,-1.6 1,-0.2 49,-0.2 0.813 73.2 48.4 -59.9 -35.2 -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 0.942 114.5 43.5 -71.7 -48.3 -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 0.898 122.7 39.4 -62.8 -41.1 -4.3 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 0.727 95.4 110.7 -81.6 -24.2 -4.1 58.2 41.9 10 26 A G S < S- 0 0 14 -4,-1.6 2,-0.5 -5,-0.3 5,-0.1 -0.115 71.4-113.3 -61.2 147.3 -7.7 59.3 41.5 11 27 A N > - 0 0 117 3,-0.3 3,-1.8 1,-0.1 -1,-0.1 -0.687 13.5-147.7 -82.4 123.3 -10.5 59.0 44.0 12 28 A S G > S+ 0 0 73 -2,-0.5 3,-0.6 1,-0.3 -1,-0.1 0.699 98.9 59.8 -59.9 -24.8 -13.3 56.6 42.9 13 29 A A G 3 S+ 0 0 105 1,-0.2 -1,-0.3 80,-0.0 -2,-0.0 0.634 111.8 39.0 -79.9 -16.7 -15.8 58.7 44.8 14 30 A S G < S+ 0 0 82 -3,-1.8 -3,-0.3 2,-0.0 -1,-0.2 -0.446 83.1 178.3-132.2 62.0 -14.9 61.8 42.6 15 31 A a < - 0 0 46 -3,-0.6 2,-0.1 77,-0.1 -3,-0.1 -0.328 28.6-120.2 -65.7 143.0 -14.5 60.4 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.391 17.7-126.5 -75.3 160.7 -13.6 62.7 36.2 17 33 A D S S+ 0 0 89 34,-0.9 80,-2.7 1,-0.2 2,-0.4 0.720 95.1 39.2 -79.3 -26.4 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.6 78,-0.2 2,-0.5 -0.995 65.7-166.3-130.1 132.0 -13.4 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.0 -2,-0.4 2,-0.5 -0.982 6.4-163.0-121.2 122.6 -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 -0.919 2.3-168.0-108.5 123.2 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.3 80,-1.5 -2,-0.5 2,-0.4 -0.953 12.6-176.7-114.2 124.9 -5.1 57.0 28.3 22 38 A Y E -bc 56 101A 0 33,-2.1 35,-2.0 -2,-0.5 2,-0.5 -0.967 18.3-154.3-131.5 136.9 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.8 -2,-0.4 9,-0.1 -0.915 20.4-139.7-112.0 126.0 1.1 55.6 25.2 24 40 A R - 0 0 18 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.117 21.4 -99.6 -75.6 172.9 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.231 56.8 -59.5 -85.8 178.5 6.9 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 -0.305 118.5 1.3 -63.4 138.4 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 112 36,-2.9 -1,-0.2 35,-0.2 2,-0.1 0.530 95.1 143.9 64.9 8.0 12.8 55.8 24.3 28 44 A E < - 0 0 28 -3,-1.5 -1,-0.2 35,-0.2 2,-0.1 -0.440 47.0-112.2 -78.4 157.1 10.6 58.6 25.5 29 45 A T S > S- 0 0 91 -2,-0.1 4,-1.8 -3,-0.1 3,-0.5 -0.362 70.7 -2.1 -88.3 167.1 10.6 59.7 29.2 30 46 A G T 4 S- 0 0 32 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.259 105.1 -67.6 53.4-144.9 7.9 59.5 31.9 31 47 A N T 4 S+ 0 0 7 -29,-2.3 26,-0.8 2,-0.1 -7,-0.4 0.341 132.3 47.3-120.6 6.5 4.7 58.0 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.7 -3,-0.5 3,-0.4 0.572 81.9-172.8-117.5 -20.7 3.6 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.8 -2,-0.1 -31,-0.6 -1,-0.1 -0.160 54.6 -32.3 61.5-148.5 6.8 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 0.795 137.5 33.2 -80.5 -32.6 7.1 64.4 24.0 35 51 A L T > S+ 0 0 10 -3,-0.4 4,-1.6 2,-0.1 3,-0.5 0.787 100.3 74.2 -96.0 -31.0 3.6 64.7 22.7 36 52 A G H X S+ 0 0 0 -4,-1.7 4,-2.8 1,-0.2 5,-0.1 0.860 91.3 55.2 -52.1 -46.7 1.4 63.7 25.6 37 53 A P H > S+ 0 0 31 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.882 106.4 51.6 -58.3 -38.9 1.8 66.9 27.7 38 54 A S H > S+ 0 0 37 -3,-0.5 4,-1.4 -4,-0.3 -2,-0.2 0.892 112.3 45.9 -65.2 -39.8 0.6 69.1 24.9 39 55 A I H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 3,-0.3 0.960 111.7 53.1 -67.1 -44.4 -2.5 67.0 24.4 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.5 1,-0.2 5,-0.2 0.901 104.9 53.2 -55.9 -48.8 -3.1 67.0 28.2 41 57 A S H X S+ 0 0 65 -4,-2.5 4,-1.6 1,-0.2 -1,-0.2 0.881 110.9 47.6 -56.0 -41.3 -3.0 70.8 28.6 42 58 A N H X S+ 0 0 58 -4,-1.4 4,-1.6 -3,-0.3 -1,-0.2 0.853 109.9 51.0 -71.5 -34.5 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.8 1,-0.2 5,-0.4 0.915 109.4 51.9 -68.5 -39.2 -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 0.860 107.3 53.3 -63.6 -37.4 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 105 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.887 114.5 41.4 -63.5 -39.9 -8.6 73.6 29.1 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.880 131.6 21.2 -77.1 -40.0 -11.7 72.2 27.6 47 63 A F H < S- 0 0 48 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.532 108.2-114.4-106.7 -11.1 -12.9 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.1 4,-1.1 -5,-0.4 3,-1.0 0.177 34.1 -80.3 88.1 150.5 -11.2 71.6 33.4 49 65 A K T 34 S+ 0 0 127 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.865 134.1 41.8 -53.3 -40.6 -8.6 70.1 35.7 50 66 A D T 34 S+ 0 0 147 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.634 107.3 65.0 -83.8 -11.9 -11.2 68.1 37.7 51 67 A G T <4 S+ 0 0 13 -3,-1.0 -33,-1.6 -35,-0.2 -34,-0.9 0.694 103.7 40.7 -85.1 -18.4 -13.1 67.2 34.5 52 68 A V E < - b 0 18A 0 -4,-1.1 2,-0.5 -3,-0.4 -33,-0.2 -0.990 63.1-151.0-137.2 137.2 -10.5 65.0 32.9 53 69 A W E - b 0 19A 26 -35,-2.6 -33,-3.1 -2,-0.4 2,-0.5 -0.921 13.5-154.1-104.9 128.1 -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 -0.920 17.2 178.0-103.0 123.1 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.1 -2,-0.5 -50,-0.2 -0.954 12.1-159.5-133.0 114.7 -3.1 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 -0.491 29.8-109.7 -86.4 160.3 0.0 57.6 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.797 60.0 140.9 -92.5 105.5 0.9 53.9 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.4 23,-0.1 5,-0.1 0.154 30.6 72.3-111.8-126.7 3.9 53.2 32.4 59 75 A G T 3 S+ 0 0 44 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.270 116.3 5.3 53.8-120.1 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 0.599 107.3 98.7 -72.2 -15.0 5.6 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.4 -1,-0.1 17,-0.2 13,-0.0 -0.683 42.9 168.2 -79.8 101.9 5.6 49.4 29.1 62 78 A R - 0 0 159 -2,-1.1 -35,-0.2 2,-0.1 -1,-0.2 0.436 40.7-132.3 -89.2 -10.2 9.3 50.3 28.8 63 79 A A - 0 0 3 1,-0.2 -36,-2.9 -37,-0.1 2,-0.5 0.900 35.3-175.0 54.7 47.7 9.0 51.8 25.2 64 80 A T > - 0 0 67 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.632 25.9-139.6 -78.5 123.9 12.0 49.7 24.0 65 81 A L G > S+ 0 0 102 -2,-0.5 3,-1.9 1,-0.3 4,-0.2 0.870 99.2 59.1 -50.2 -44.0 13.0 50.6 20.5 66 82 A G G > S+ 0 0 50 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.789 89.3 71.9 -60.1 -27.9 13.7 46.9 19.6 67 83 A D G X S+ 0 0 40 -3,-1.4 3,-1.6 1,-0.3 -1,-0.3 0.630 76.2 80.5 -66.4 -11.2 10.1 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 0.793 88.8 57.7 -62.8 -25.2 8.9 47.7 17.2 69 85 A A G < S+ 0 0 78 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.477 83.2 105.8 -83.4 -8.5 10.0 44.6 15.4 70 86 A L S X S- 0 0 69 -3,-1.6 3,-2.3 -4,-0.1 5,-0.1 -0.408 90.8 -95.1 -71.0 156.1 7.8 42.2 17.4 71 87 A P T 3 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.819 124.3 34.0 -37.2 -53.2 4.6 40.8 15.7 72 88 A R T 3 S- 0 0 79 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.454 118.4-103.8 -90.5 3.7 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.3 36,-0.2 0.549 99.1 42.5 88.0 5.6 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,-0.3 -0.932 95.7 -74.6-164.3 176.9 5.2 46.1 20.7 75 91 A S > - 0 0 22 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.507 30.5-123.3 -85.6 160.2 5.6 43.5 23.5 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.887 113.4 56.4 -65.6 -37.7 3.0 41.3 25.1 77 93 A A H > S+ 0 0 54 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.888 105.5 51.0 -61.6 -40.5 3.8 42.7 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.904 109.4 50.0 -64.6 -41.4 3.1 46.3 27.2 79 95 A I H X S+ 0 0 8 -4,-1.7 4,-2.7 1,-0.2 5,-0.2 0.921 109.0 52.4 -63.3 -42.2 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 206 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.898 108.5 52.3 -61.6 -37.1 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 52 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.941 112.0 43.0 -65.9 -46.9 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.1 1,-0.2 5,-0.2 0.902 111.9 53.5 -69.7 -38.6 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 31 -4,-2.7 4,-2.3 1,-0.2 -1,-0.2 0.916 106.9 54.4 -58.9 -41.0 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 21 -4,-2.1 4,-2.4 -5,-0.2 -1,-0.2 0.848 105.8 51.7 -61.8 -35.3 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.3 2,-0.2 -1,-0.2 0.912 109.3 48.3 -69.9 -41.2 -5.5 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.895 113.3 49.5 -63.8 -40.0 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 97 -4,-2.3 4,-1.8 -5,-0.2 -2,-0.2 0.911 109.5 50.6 -66.0 -39.0 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 82 -4,-2.4 4,-2.9 1,-0.2 5,-0.3 0.895 110.4 50.6 -63.9 -39.5 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 7,-0.2 0.926 109.3 50.3 -64.2 -43.4 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 45 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.841 117.2 40.1 -62.8 -37.5 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 116 -4,-1.8 -2,-0.2 2,-0.2 -1,-0.2 0.921 119.4 42.9 -78.6 -48.8 -14.2 49.6 37.1 92 108 A K H < S+ 0 0 51 -4,-2.9 -2,-0.2 1,-0.2 -3,-0.2 0.906 133.0 17.2 -65.4 -43.8 -13.2 52.8 39.0 93 109 A a >< + 0 0 4 -4,-2.5 3,-1.8 -5,-0.3 -1,-0.2 -0.607 64.3 171.8-134.9 76.5 -15.4 55.1 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.738 81.1 51.2 -58.0 -23.7 -18.1 53.2 34.9 95 111 A D T 3 S+ 0 0 145 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.471 85.8 107.9 -95.1 0.1 -19.8 56.4 33.8 96 112 A A < - 0 0 8 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.446 68.5-128.0 -78.5 147.9 -16.7 58.1 32.4 97 113 A T E -c 18 0A 17 -80,-2.7 -78,-2.3 -2,-0.1 2,-0.3 -0.817 28.5-143.0 -92.1 135.7 -16.2 58.5 28.6 98 114 A L E +cd 19 125A 2 26,-2.2 28,-2.6 -2,-0.4 29,-0.5 -0.699 21.1 177.8-102.8 154.2 -12.8 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.3 -2,-0.3 2,-0.3 -0.960 9.2-174.0-144.9 155.9 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-1.9 29,-2.0 -2,-0.3 2,-0.3 -0.937 9.8 171.8-149.1 169.8 -6.9 57.3 23.9 101 117 A G E -cd 22 129A 0 -80,-1.5 -78,-2.1 -2,-0.3 2,-0.3 -0.979 5.5-170.9-170.1 168.4 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.6 29,-2.5 -2,-0.3 2,-0.4 -0.972 14.9-138.0-166.2 156.6 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 19 -80,-1.8 3,-2.4 -2,-0.3 29,-0.2 -0.985 65.7 -40.5-125.9 131.4 2.7 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.7 4,-1.7 -2,-0.4 3,-1.2 -0.301 139.7 8.4 58.3-121.8 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 0.884 133.1 58.6 -56.0 -35.2 5.4 52.2 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.3 -82,-0.3 -1,-0.3 0.773 101.8 53.5 -63.8 -27.9 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.3 24,-0.2 -1,-0.2 0.874 109.8 46.6 -73.7 -40.4 0.3 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 0.901 113.5 50.9 -65.6 -41.1 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.6 -36,-0.2 5,-0.2 0.925 109.7 48.4 -61.2 -46.5 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.6 1,-0.2 5,-0.2 0.932 113.5 48.3 -61.2 -42.0 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.904 113.2 46.2 -64.9 -44.0 -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 0.897 114.2 48.3 -66.3 -42.1 -3.2 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.6 4,-1.4 2,-0.2 -2,-0.2 0.936 112.0 47.8 -62.8 -48.6 -4.8 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.3 1,-0.2 -2,-0.2 0.885 109.9 54.5 -62.5 -37.3 -8.0 48.3 21.7 115 131 A E H < S+ 0 0 68 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.907 113.6 40.8 -62.4 -42.0 -8.2 45.2 19.4 116 132 A D H < S+ 0 0 75 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.609 92.6 114.2 -81.3 -16.7 -7.9 42.8 22.3 117 133 A L S < S- 0 0 5 -4,-1.4 2,-0.1 -3,-0.3 -3,-0.0 -0.190 80.6 -97.2 -59.4 145.8 -10.2 44.8 24.6 118 134 A D >> - 0 0 82 1,-0.1 4,-2.7 4,-0.0 3,-1.2 -0.454 37.4-123.8 -59.1 134.7 -13.6 43.4 25.8 119 135 A S H 3> S+ 0 0 63 1,-0.3 4,-2.7 2,-0.2 -1,-0.1 0.840 107.6 61.1 -53.7 -37.4 -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 0.833 113.1 36.4 -62.2 -33.0 -18.1 46.6 26.3 121 137 A I H X4 S+ 0 0 8 -3,-1.2 3,-1.9 2,-0.2 4,-0.4 0.877 113.8 55.8 -85.0 -42.4 -15.1 48.6 27.4 122 138 A R H >< S+ 0 0 27 -4,-2.7 3,-2.0 1,-0.3 -2,-0.2 0.905 101.0 60.8 -55.3 -39.4 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 99 -4,-2.7 -1,-0.3 1,-0.3 -2,-0.2 0.641 95.2 62.3 -66.2 -12.0 -17.2 50.8 23.0 124 140 A K T < S+ 0 0 61 -3,-1.9 -26,-2.2 -5,-0.1 2,-1.1 0.515 76.9 98.7 -88.6 -9.5 -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 -0.726 55.3-171.2 -81.8 104.1 -13.6 54.9 23.9 126 142 A A E - 0 0 3 -28,-2.6 2,-0.3 -2,-1.1 -27,-0.2 0.682 64.6 -4.3 -70.4 -22.1 -15.2 57.8 22.1 127 143 A G E - 0 0 0 -29,-0.5 -27,-1.9 -3,-0.1 2,-0.4 -0.958 56.3-158.8-168.4 151.4 -12.1 58.6 20.0 128 144 A C E -de 100 151A 0 22,-2.4 24,-2.1 -2,-0.3 2,-0.4 -0.995 7.3-157.7-140.7 133.2 -8.5 57.6 19.5 129 145 A V E -de 101 152A 0 -29,-2.0 -27,-1.6 -2,-0.4 2,-0.4 -0.931 6.9-168.3-113.0 136.1 -5.6 59.5 18.0 130 146 A L E -de 102 153A 0 22,-2.5 24,-3.1 -2,-0.4 2,-0.4 -0.981 1.9-165.0-125.9 125.3 -2.5 57.9 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.7 -2,-0.4 -24,-0.2 -0.922 76.9 -3.6-109.5 136.4 0.7 59.7 15.5 132 148 A G S S- 0 0 0 22,-2.6 2,-0.6 -2,-0.4 -1,-0.2 0.930 85.9-153.9 49.4 49.5 3.4 58.1 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.419 10.4-158.5 -61.6 106.4 1.3 54.9 13.4 134 150 A T T 3 S+ 0 0 4 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.620 91.8 44.7 -64.6 -17.2 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 48 1,-0.1 4,-2.7 2,-0.1 6,-0.3 0.065 78.0 117.4-113.4 21.9 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.8 25,-0.4 6,-0.3 0.932 81.5 36.7 -55.2 -51.4 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 75 24,-0.3 3,-1.5 -4,-0.3 -1,-0.2 0.963 117.8 50.6 -68.3 -49.0 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 85 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.829 119.4 36.7 -57.7 -38.0 -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 0.257 109.6-120.3 -98.8 7.8 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 179 -3,-1.5 -3,-0.2 1,-0.3 -4,-0.1 0.863 71.4 -55.6 55.3 39.9 -4.9 50.0 6.3 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.9 -2,-0.3 -31,-0.1 -0.979 46.6-107.4-108.8 122.2 -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 -0.280 99.5 7.5 -53.7 135.6 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.589 108.9 104.6 70.0 14.1 -12.5 46.1 15.7 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.985 76.9-104.0-129.9 133.7 -12.8 49.9 16.2 147 163 A P > - 0 0 45 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.235 16.1-135.4 -58.6 142.3 -14.8 52.3 14.0 148 164 A A G > S+ 0 0 48 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.835 102.3 62.5 -64.4 -33.7 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 104 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.712 105.0 47.0 -68.2 -17.4 -15.2 57.6 12.5 150 166 A R G < S+ 0 0 69 -3,-1.1 -22,-2.4 -23,-0.1 2,-0.4 0.347 101.7 85.0-101.7 3.5 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 18 -3,-1.5 2,-0.4 -4,-0.2 -22,-0.2 -0.880 51.3-177.1-111.2 137.4 -10.2 57.0 14.7 152 168 A K E -e 129 0A 77 -24,-2.1 -22,-2.5 -2,-0.4 2,-0.4 -0.967 7.2-165.8-133.8 121.8 -7.8 59.8 13.6 153 169 A V E -e 130 0A 42 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.886 6.7-162.2-109.8 130.6 -4.3 59.0 12.2 154 170 A F E +e 131 0A 18 -24,-3.1 -22,-2.6 -2,-0.4 2,-0.4 -0.960 22.5 162.5-111.3 107.3 -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 -0.958 27.4-143.0-131.4 110.0 1.0 60.2 9.4 156 172 A N > - 0 0 47 -2,-0.4 3,-2.1 15,-0.2 6,-0.2 -0.441 27.2-101.5 -72.7 148.7 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 146 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.454 113.7 26.0 -66.9 131.2 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 44 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.437 83.2 128.6 93.7 -7.0 8.1 61.0 4.4 159 175 A D X - 0 0 4 -3,-2.1 3,-2.1 12,-0.2 4,-0.4 -0.757 45.4-162.3 -84.6 97.9 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-2.1 1,-0.3 3,-1.1 0.714 80.5 68.3 -55.1 -24.9 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 0.754 95.6 56.3 -71.1 -17.5 6.9 54.0 9.5 162 178 A b G < 5S+ 0 0 10 -3,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.573 105.3 54.2 -86.8 -6.6 3.5 54.8 8.0 163 179 A T G < 5S- 0 0 93 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.026 129.7 -82.9-119.6 29.1 4.5 53.2 4.9 164 180 A G T < 5S+ 0 0 35 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.462 94.2 107.6 90.0 2.9 5.6 49.7 6.1 165 181 A S < - 0 0 38 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.549 59.7-146.1-107.7 169.7 9.1 50.4 7.2 166 182 A L + 0 0 89 -2,-0.2 2,-0.4 -3,-0.1 -5,-0.1 0.133 59.9 122.4-118.3 17.5 10.8 50.7 10.6 167 183 A I - 0 0 102 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.655 58.0-137.9 -82.0 134.7 13.3 53.3 9.6 168 184 A V + 0 0 82 -2,-0.4 2,-0.2 -8,-0.1 -9,-0.1 -0.844 30.5 171.0 -98.0 110.3 13.1 56.5 11.6 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.712 49.3 -89.8-111.8 169.3 13.4 59.6 9.4 170 186 A A G > S+ 0 0 78 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.804 119.6 62.6 -49.7 -41.7 12.9 63.3 10.3 171 187 A P G > S+ 0 0 38 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.748 92.9 66.4 -60.1 -20.9 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 0.711 101.6 48.9 -70.2 -20.2 8.6 60.9 12.3 173 189 A L G < S+ 0 0 119 -3,-1.9 3,-0.3 -4,-0.4 -1,-0.3 0.180 91.9 83.9-105.1 18.2 9.7 63.5 14.8 174 190 A A < + 0 0 51 -3,-1.2 4,-0.2 1,-0.2 -1,-0.2 -0.163 49.0 107.0-118.0 43.1 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 0.421 44.6 105.3 -99.4 3.4 4.2 65.7 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.5 1,-0.2 5,-0.2 0.898 79.6 48.3 -47.2 -57.3 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 0.868 111.1 52.0 -55.9 -37.6 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 35 -3,-0.3 5,-2.6 1,-0.2 3,-0.3 0.901 108.2 50.4 -65.9 -40.7 -0.6 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 0.780 112.2 49.0 -67.4 -27.9 -0.4 67.4 19.2 180 196 A R H <5S+ 0 0 145 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.692 130.6 2.6 -84.1 -23.0 -1.0 71.1 20.0 181 197 A G T X5S+ 0 0 27 -4,-1.2 4,-2.2 -3,-0.3 -3,-0.2 0.586 124.9 32.7-128.9 -78.7 -4.0 71.5 17.7 182 198 A P H >5S+ 0 0 48 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.821 113.6 56.5 -59.6 -35.2 -5.9 68.9 15.6 183 199 A A H > S+ 0 0 4 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.895 114.4 59.0 -64.1 -33.3 -6.9 67.5 21.0 185 201 A E H X S+ 0 0 124 -4,-2.2 4,-2.3 1,-0.2 -2,-0.2 0.937 108.1 45.3 -56.4 -45.8 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 26 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.930 113.3 49.1 -62.6 -48.5 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-1.8 1,-0.2 -2,-0.2 0.913 112.2 48.3 -60.0 -43.5 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 25 -4,-2.9 4,-2.6 1,-0.2 -1,-0.2 0.920 111.9 49.7 -63.4 -43.1 -12.8 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 0.912 110.8 49.5 -63.6 -41.8 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 42 -4,-2.5 4,-0.8 2,-0.2 -1,-0.2 0.821 111.7 48.4 -68.4 -32.7 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-1.8 4,-2.7 -5,-0.2 3,-0.7 0.935 112.9 47.6 -70.9 -46.7 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 110 -4,-2.6 4,-2.3 1,-0.2 -2,-0.2 0.831 101.6 65.9 -64.4 -30.0 -18.8 66.3 23.1 193 209 A A H 3< S+ 0 0 78 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.868 116.8 26.3 -59.4 -36.7 -20.6 64.3 20.3 194 210 A V H << S+ 0 0 83 -4,-0.8 -2,-0.2 -3,-0.7 -1,-0.2 0.772 129.6 39.1 -98.8 -29.0 -21.6 61.7 22.9 195 211 A R H < S- 0 0 103 -4,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.723 89.7-148.6 -93.5 -21.8 -21.7 63.7 26.2 196 212 A G < 0 0 39 -4,-2.3 -1,-0.3 -5,-0.3 -2,-0.1 -0.661 360.0 360.0 85.0-145.7 -23.2 66.9 24.8 197 213 A S 0 0 155 -2,-0.3 -1,-0.1 -4,-0.1 -4,-0.0 0.074 360.0 360.0-171.5 360.0 -22.0 70.0 26.7