==== 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 1CUF . 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) . 8462.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 136 69.0 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 . 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 . 11 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 15.7 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 0 242 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-127.2 4.7 67.3 32.8 2 18 A T + 0 0 40 1,-0.1 29,-2.2 30,-0.1 30,-2.2 0.528 360.0 59.9 -75.8 -9.9 5.9 64.0 31.4 3 19 A T + 0 0 78 27,-0.3 2,-0.4 28,-0.2 -1,-0.1 -0.981 56.8 164.5-122.8 122.7 4.3 61.8 34.1 4 20 A R + 0 0 33 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.996 9.9 167.2-135.8 125.4 0.6 61.8 34.7 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.5 50,-0.2 5,-0.2 -0.259 23.8 142.6-129.7 48.4 -1.1 59.0 36.8 6 22 A D H > S+ 0 0 35 48,-2.3 4,-0.9 1,-0.2 49,-0.2 0.823 73.2 47.3 -61.4 -37.2 -4.5 60.7 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 3,-0.2 2,-0.2 -1,-0.2 0.935 113.8 45.6 -70.1 -49.0 -6.5 57.4 37.0 8 24 A I H 4 S+ 0 0 77 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.886 120.8 41.2 -61.1 -38.7 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 122 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.609 95.2 116.6 -83.6 -14.7 -4.3 58.3 41.8 10 26 A G < - 0 0 11 -4,-0.9 2,-0.6 -3,-0.2 5,-0.1 -0.292 64.0-130.3 -67.6 139.4 -8.0 59.0 41.3 11 27 A N > - 0 0 115 3,-0.3 3,-2.0 1,-0.1 -1,-0.1 -0.739 10.3-148.7 -85.7 121.0 -10.7 58.7 43.9 12 28 A S G > S+ 0 0 63 -2,-0.6 3,-0.9 1,-0.3 -1,-0.1 0.767 96.5 66.7 -58.6 -30.4 -13.6 56.6 42.6 13 29 A A G 3 S+ 0 0 106 1,-0.3 -1,-0.3 -3,-0.0 -2,-0.0 0.662 111.8 35.0 -65.5 -17.6 -16.0 58.7 44.8 14 30 A S G < S+ 0 0 81 -3,-2.0 -1,-0.3 2,-0.0 -3,-0.3 -0.474 84.4 179.1-136.6 64.8 -15.1 61.6 42.5 15 31 A a < - 0 0 46 -3,-0.9 2,-0.1 77,-0.1 -3,-0.1 -0.367 28.8-120.8 -66.7 142.7 -14.6 60.3 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 -2,-0.1 36,-0.2 -0.438 18.5-126.6 -74.5 160.4 -13.7 62.6 36.2 17 33 A D S S+ 0 0 88 34,-0.9 80,-2.9 1,-0.2 2,-0.4 0.742 95.0 39.2 -79.1 -26.2 -16.2 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.7 35,-2.6 78,-0.2 2,-0.5 -0.992 66.5-166.0-130.0 132.3 -13.5 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.4 80,-2.0 -2,-0.4 2,-0.5 -0.981 6.0-163.1-122.3 123.0 -10.5 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.2 35,-2.7 -2,-0.5 2,-0.5 -0.919 2.6-168.9-108.9 125.0 -7.6 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.5 -2,-0.5 2,-0.4 -0.962 12.5-176.6-116.9 123.3 -5.1 57.0 28.4 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.0 -2,-0.5 2,-0.5 -0.961 18.3-154.4-130.9 135.6 -2.0 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 -0.920 20.2-140.7-109.3 125.7 1.1 55.6 25.2 24 40 A R - 0 0 17 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.125 21.7 -99.9 -76.7 172.4 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.4 80,-0.2 79,-0.1 -0.199 57.0 -58.0 -85.0-179.3 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 -0.327 118.6 1.3 -64.6 137.4 10.1 54.7 21.9 27 43 A T T 3 S+ 0 0 112 36,-2.8 -1,-0.2 35,-0.2 37,-0.1 0.488 95.2 143.2 67.3 4.7 12.8 55.9 24.3 28 44 A E < - 0 0 31 -3,-1.4 -1,-0.2 35,-0.1 2,-0.1 -0.377 47.1-112.2 -75.6 159.2 10.6 58.7 25.5 29 45 A T S >> S- 0 0 91 -3,-0.1 4,-1.9 -2,-0.1 3,-0.5 -0.407 70.8 -0.8 -92.7 166.9 10.5 59.8 29.2 30 46 A G T 34 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.292 105.0 -68.7 54.6-147.4 7.8 59.6 31.9 31 47 A N T 34 S+ 0 0 6 -29,-2.2 26,-0.8 2,-0.1 -7,-0.4 0.292 132.8 48.5-118.0 5.4 4.7 58.0 30.7 32 48 A L T <> S- 0 0 0 -30,-2.2 4,-1.6 -3,-0.5 3,-0.5 0.597 81.5-172.8-115.8 -21.6 3.6 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.9 -2,-0.1 -31,-0.6 -1,-0.1 -0.210 54.9 -33.2 63.9-148.3 6.8 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 0.782 137.1 34.5 -82.4 -32.8 7.1 64.5 24.0 35 51 A L T > S+ 0 0 10 -3,-0.5 4,-1.5 2,-0.1 3,-0.5 0.800 99.9 73.3 -94.5 -33.9 3.5 64.8 22.7 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.8 1,-0.2 5,-0.2 0.845 91.2 55.7 -50.9 -46.1 1.3 63.8 25.6 37 53 A P H > S+ 0 0 31 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.891 106.7 51.8 -56.7 -40.8 1.7 67.0 27.8 38 54 A S H > S+ 0 0 37 -3,-0.5 4,-1.3 -4,-0.3 -2,-0.2 0.882 112.3 45.1 -63.3 -41.3 0.5 69.2 24.9 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 3,-0.2 0.950 111.8 53.5 -68.5 -44.4 -2.6 67.1 24.4 40 56 A A H X S+ 0 0 1 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.897 104.5 53.9 -57.0 -46.2 -3.2 67.0 28.1 41 57 A S H X S+ 0 0 65 -4,-2.6 4,-1.6 1,-0.2 -1,-0.2 0.889 110.5 47.3 -56.3 -42.3 -3.0 70.8 28.5 42 58 A N H X S+ 0 0 61 -4,-1.3 4,-1.8 -3,-0.2 -1,-0.2 0.863 110.4 51.0 -72.1 -32.2 -5.7 71.3 25.8 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 1,-0.2 5,-0.4 0.922 109.7 50.7 -69.0 -44.0 -8.0 68.6 27.3 44 60 A E H X S+ 0 0 31 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.847 107.6 54.2 -61.1 -37.5 -7.8 70.3 30.7 45 61 A S H < S+ 0 0 102 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.931 114.7 40.5 -60.9 -43.2 -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 0.863 131.2 22.6 -75.8 -38.4 -11.8 72.2 27.6 47 63 A F H < S- 0 0 47 -4,-2.7 -3,-0.2 -5,-0.1 -2,-0.2 0.528 109.2-113.4-107.8 -8.0 -13.1 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.0 3,-1.4 -5,-0.4 4,-1.0 0.168 34.6 -81.3 85.4 150.2 -11.4 71.6 33.4 49 65 A K T 34 S+ 0 0 126 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.851 133.5 42.9 -53.8 -40.0 -8.7 70.1 35.6 50 66 A D T 34 S+ 0 0 154 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.521 106.6 65.1 -84.4 -6.3 -11.2 68.1 37.6 51 67 A G T <4 S+ 0 0 12 -3,-1.4 -33,-1.7 -35,-0.2 -34,-0.9 0.669 103.8 40.1 -90.6 -17.1 -13.2 67.1 34.5 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.4 -33,-0.2 -0.991 64.5-149.2-137.8 136.9 -10.6 65.0 32.9 53 69 A W E - b 0 19A 26 -35,-2.6 -33,-3.2 -2,-0.4 2,-0.5 -0.924 12.9-153.1-104.7 131.2 -8.0 62.4 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.3 -35,-0.2 2,-0.4 -0.905 18.1 176.9-103.6 122.7 -4.8 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.7 -33,-2.2 -2,-0.5 -50,-0.2 -0.957 12.3-160.4-134.5 114.2 -3.1 58.7 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-1.0 -2,-0.4 -33,-0.2 -0.508 30.7-108.2 -86.2 160.3 0.0 57.6 30.6 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.793 60.5 140.2 -91.9 104.4 0.9 54.0 30.1 58 74 A G > + 0 0 17 -2,-1.0 3,-2.5 23,-0.1 5,-0.1 0.164 30.5 73.8-111.2-125.4 3.9 53.3 32.4 59 75 A G T 3 S+ 0 0 46 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.297 117.1 3.8 52.3-119.8 4.6 50.2 34.5 60 76 A A T 3 S+ 0 0 36 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.533 106.3 101.3 -74.1 -11.6 5.7 47.3 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.0 1,-0.2 17,-0.0 -0.717 41.3 168.2 -82.0 102.1 5.7 49.5 29.1 62 78 A R - 0 0 153 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.458 40.4-133.4 -87.2 -14.0 9.4 50.3 28.7 63 79 A A - 0 0 3 1,-0.2 -36,-2.8 -37,-0.1 2,-0.5 0.905 35.4-174.5 55.7 46.7 9.0 51.8 25.2 64 80 A T > - 0 0 66 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.635 25.1-139.2 -76.4 123.6 12.0 49.8 24.1 65 81 A L G > S+ 0 0 102 -2,-0.5 3,-1.9 1,-0.3 4,-0.2 0.853 98.7 57.9 -49.5 -47.6 13.0 50.6 20.5 66 82 A G G > S+ 0 0 50 1,-0.3 3,-2.0 2,-0.2 -1,-0.3 0.781 90.2 72.7 -58.3 -28.4 13.7 47.0 19.5 67 83 A D G X S+ 0 0 40 -3,-1.4 3,-1.5 1,-0.3 -1,-0.3 0.616 75.6 80.5 -64.5 -11.7 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 0.772 89.4 57.0 -62.6 -25.0 8.9 47.7 17.3 69 85 A A G < S+ 0 0 79 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.477 82.9 104.5 -85.1 -8.5 10.0 44.6 15.4 70 86 A L S X S- 0 0 70 -3,-1.5 3,-2.3 -4,-0.1 5,-0.1 -0.397 91.8 -93.2 -69.9 158.6 7.8 42.2 17.4 71 87 A P T 3 S+ 0 0 116 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.813 124.6 34.3 -39.3 -50.8 4.6 40.8 15.7 72 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.415 117.8-103.7 -93.3 5.6 2.2 43.4 17.1 73 89 A G S < S+ 0 0 0 -3,-2.3 2,-0.3 1,-0.3 36,-0.2 0.561 99.1 43.0 86.2 7.0 4.7 46.3 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 -6,-0.1 -1,-0.3 -0.934 95.0 -75.0-165.6 176.6 5.2 46.1 20.8 75 91 A S > - 0 0 22 -2,-0.3 4,-1.9 1,-0.1 5,-0.1 -0.514 30.1-123.2 -85.9 159.9 5.6 43.5 23.6 76 92 A S H > S+ 0 0 101 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.889 113.9 57.1 -64.9 -38.4 3.0 41.3 25.1 77 93 A A H > S+ 0 0 51 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.889 105.6 49.8 -60.0 -42.2 3.9 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 5,-0.2 0.921 109.8 50.2 -64.3 -43.6 3.1 46.3 27.3 79 95 A I H X S+ 0 0 10 -4,-1.9 4,-2.7 1,-0.2 5,-0.2 0.925 109.6 51.9 -60.3 -43.5 -0.3 45.3 25.8 80 96 A R H X S+ 0 0 202 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.908 109.1 51.6 -60.0 -40.3 -1.1 43.6 29.2 81 97 A E H X S+ 0 0 51 -4,-2.0 4,-1.3 2,-0.2 -2,-0.2 0.932 112.0 43.9 -64.2 -47.1 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-2.1 1,-0.2 3,-0.3 0.906 111.7 53.4 -68.3 -39.1 -2.5 49.1 28.7 83 99 A L H X S+ 0 0 29 -4,-2.7 4,-2.4 1,-0.2 -1,-0.2 0.893 105.9 55.5 -58.8 -40.4 -5.4 46.6 28.9 84 100 A G H X S+ 0 0 21 -4,-1.9 4,-2.3 -5,-0.2 -1,-0.2 0.846 105.9 50.9 -62.0 -34.7 -5.1 46.8 32.7 85 101 A L H X S+ 0 0 1 -4,-1.3 4,-2.5 -3,-0.3 -2,-0.2 0.913 109.8 48.1 -71.1 -42.2 -5.5 50.6 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.3 1,-0.2 -2,-0.2 0.912 113.6 49.2 -62.3 -41.6 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 88 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.901 110.0 50.4 -64.1 -41.5 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 73 -4,-2.3 4,-3.0 2,-0.2 5,-0.3 0.906 110.3 50.6 -60.9 -42.6 -9.1 50.0 35.9 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 7,-0.2 0.930 111.1 47.9 -61.6 -44.7 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.3 -1,-0.2 2,-0.2 -2,-0.2 0.842 116.4 44.1 -65.2 -36.0 -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 0.943 119.9 38.3 -74.3 -53.8 -14.0 49.5 37.2 92 108 A K H < S+ 0 0 51 -4,-3.0 -2,-0.2 1,-0.2 -3,-0.2 0.876 134.2 19.2 -64.6 -42.7 -13.3 52.8 39.0 93 109 A a >< + 0 0 4 -4,-2.6 3,-1.9 -5,-0.3 -1,-0.2 -0.570 62.6 171.9-134.8 77.7 -15.4 55.0 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.703 81.7 49.0 -60.0 -21.6 -18.1 53.1 34.7 95 111 A D T 3 S+ 0 0 147 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.399 84.5 110.1 -98.5 3.1 -19.8 56.3 33.5 96 112 A A < - 0 0 8 -3,-1.9 2,-0.5 -7,-0.2 -78,-0.2 -0.488 69.4-125.5 -77.3 147.4 -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 -0.823 29.3-144.2 -89.8 133.7 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.2 28,-2.5 -2,-0.5 29,-0.5 -0.696 20.5 178.7-101.3 152.9 -12.8 57.2 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.1 -2,-0.3 2,-0.3 -0.954 9.3-171.8-143.2 157.5 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.0 29,-1.9 -2,-0.3 2,-0.3 -0.933 9.9 170.9-149.5 168.8 -7.0 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 -0.978 5.8-171.1-170.9 166.3 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.977 14.8-139.2-164.9 157.1 -0.4 56.9 21.1 103 119 A Y E > - d 0 131A 16 -80,-1.9 3,-2.3 -2,-0.3 29,-0.2 -0.984 65.6 -41.1-126.2 130.3 2.7 57.9 19.3 104 120 A S T >> S+ 0 0 9 27,-2.7 4,-1.8 -2,-0.4 3,-1.2 -0.283 139.0 8.0 58.6-123.6 5.0 55.5 17.3 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.6 2,-0.2 -1,-0.3 0.889 133.5 58.7 -53.9 -37.8 5.4 52.3 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.3 -82,-0.3 -1,-0.3 0.782 101.7 52.8 -61.4 -29.9 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.2 4,-2.5 24,-0.3 -1,-0.2 0.885 110.2 47.1 -71.9 -41.2 0.3 54.0 18.6 108 124 A A H X S+ 0 0 2 -4,-1.8 4,-2.6 2,-0.2 -2,-0.2 0.907 113.3 50.1 -64.1 -40.8 0.9 50.3 17.8 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.7 -36,-0.2 5,-0.2 0.922 110.0 49.4 -61.4 -46.0 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 0.934 113.2 47.3 -60.2 -45.0 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.909 113.6 46.8 -63.1 -44.9 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.6 4,-1.7 2,-0.2 -2,-0.2 0.910 114.4 47.6 -65.5 -42.3 -3.1 46.2 19.8 113 129 A S H X S+ 0 0 0 -4,-2.7 4,-1.4 2,-0.2 -2,-0.2 0.934 112.3 48.0 -63.4 -48.1 -4.8 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.6 -1,-0.2 1,-0.2 3,-0.2 0.877 109.6 53.7 -63.0 -38.7 -8.0 48.3 21.7 115 131 A E H < S+ 0 0 69 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.893 113.9 41.9 -62.5 -39.3 -8.2 45.3 19.4 116 132 A D H < S+ 0 0 75 -4,-1.7 -1,-0.2 -5,-0.1 -2,-0.2 0.626 92.2 113.9 -82.8 -16.1 -7.9 42.9 22.4 117 133 A L S < S- 0 0 4 -4,-1.4 2,-0.1 -3,-0.2 -3,-0.0 -0.190 81.4 -96.6 -60.2 144.7 -10.2 44.8 24.7 118 134 A D >> - 0 0 85 1,-0.1 4,-2.6 4,-0.1 3,-1.2 -0.436 38.7-125.1 -57.3 132.6 -13.6 43.5 25.9 119 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.807 107.1 61.7 -54.3 -35.7 -16.0 45.1 23.4 120 136 A A H 34 S+ 0 0 57 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.845 112.6 37.5 -63.8 -31.6 -18.1 46.6 26.2 121 137 A I H X4 S+ 0 0 7 -3,-1.2 3,-2.1 2,-0.2 4,-0.3 0.893 113.8 54.8 -83.3 -44.5 -15.1 48.7 27.3 122 138 A R H >< S+ 0 0 28 -4,-2.6 3,-1.9 1,-0.3 -2,-0.2 0.894 101.6 60.8 -54.1 -40.7 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 101 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.599 95.6 62.0 -64.1 -13.1 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 58 -3,-2.1 -26,-2.2 -5,-0.1 2,-1.1 0.492 76.9 97.6 -88.8 -9.0 -16.7 53.5 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.3 3,-0.1 -0.735 56.0-171.3 -84.0 101.5 -13.6 54.9 23.8 126 142 A A E - 0 0 4 -28,-2.5 2,-0.3 -2,-1.1 -27,-0.2 0.671 65.0 -2.3 -68.3 -22.2 -15.2 57.9 22.0 127 143 A G E - 0 0 0 -29,-0.5 -27,-2.0 -3,-0.1 2,-0.4 -0.933 57.3-160.3-170.0 145.5 -12.1 58.7 20.0 128 144 A T E -de 100 151A 0 22,-2.6 24,-2.1 -2,-0.3 2,-0.4 -1.000 6.7-159.1-134.6 135.4 -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 -0.949 6.7-169.6-116.9 135.2 -5.6 59.5 17.9 130 146 A L E -de 102 153A 0 22,-2.4 24,-3.0 -2,-0.4 2,-0.4 -0.988 2.9-163.9-126.3 129.3 -2.5 57.9 16.6 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.7 -2,-0.4 -24,-0.3 -0.938 76.9 -1.8-112.7 136.9 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 0.934 86.1-155.0 50.3 49.8 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 -0.445 10.6-159.0 -63.6 107.0 1.3 54.9 13.4 134 150 A T T 3 S+ 0 0 5 -2,-0.7 4,-0.2 -30,-0.6 -1,-0.2 0.643 91.6 45.6 -64.3 -20.7 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.5 2,-0.1 6,-0.3 0.021 79.0 116.9-108.7 23.1 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 0.940 81.0 36.2 -56.8 -53.0 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 92 24,-0.3 3,-1.4 -4,-0.3 -1,-0.2 0.954 117.5 52.2 -67.4 -45.4 -0.0 50.4 6.0 138 154 A Q T 345S+ 0 0 98 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.840 119.2 34.9 -60.1 -37.0 -0.5 46.9 7.5 139 155 A N T ><5S- 0 0 55 -4,-2.5 3,-1.4 3,-0.1 -1,-0.3 0.218 109.6-119.7-101.6 9.4 -3.9 47.8 9.1 140 156 A L T < 5S- 0 0 146 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.884 72.5 -54.3 54.5 40.6 -4.9 50.2 6.2 141 157 A G T 3 - 0 0 1 3,-0.4 3,-1.8 -2,-0.3 -31,-0.1 -0.984 47.2-106.1-108.3 122.4 -7.5 49.9 14.5 144 160 A P T 3 S+ 0 0 35 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.230 100.3 8.4 -52.8 136.6 -8.9 46.3 14.2 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.599 109.5 103.6 68.7 15.7 -12.5 46.0 15.7 146 162 A Y S < S- 0 0 3 -3,-1.8 -3,-0.4 -23,-0.0 -1,-0.2 -0.986 77.2-102.3-130.8 137.9 -12.8 49.8 16.1 147 163 A P > - 0 0 44 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.264 15.1-137.0 -64.6 141.2 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 50 1,-0.2 3,-1.3 2,-0.2 -2,-0.0 0.801 102.5 62.6 -61.2 -31.5 -13.0 54.5 11.4 149 165 A D G 3 S+ 0 0 107 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.712 104.8 47.2 -70.7 -18.0 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 67 -3,-1.2 -22,-2.6 -23,-0.1 2,-0.4 0.320 102.1 83.8-101.0 5.3 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 16 -3,-1.3 2,-0.4 -24,-0.2 -22,-0.2 -0.900 51.0-177.8-114.7 137.7 -10.1 57.0 14.7 152 168 A K E -e 129 0A 79 -24,-2.1 -22,-2.4 -2,-0.4 2,-0.4 -0.974 8.0-165.7-133.3 122.2 -7.8 59.8 13.5 153 169 A V E -e 130 0A 39 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.886 7.1-160.9-110.5 132.6 -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,-0.4 -0.966 22.7 163.6-111.4 107.4 -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 27.1-142.3-131.0 110.7 1.0 60.2 9.4 156 172 A N > - 0 0 47 -2,-0.4 3,-2.2 15,-0.2 6,-0.2 -0.450 26.8-102.6 -72.9 146.6 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 147 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.485 114.1 26.5 -64.7 131.3 4.6 62.5 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.3 -2,-0.2 -1,-0.3 0.406 83.5 127.9 93.6 -8.2 8.1 61.0 4.5 159 175 A D X - 0 0 3 -3,-2.2 3,-2.0 12,-0.2 4,-0.3 -0.748 45.7-162.5 -83.4 100.4 7.4 59.2 7.8 160 176 A L G > >S+ 0 0 67 -2,-1.3 5,-2.1 1,-0.3 3,-1.1 0.707 80.3 67.3 -58.3 -24.4 8.6 55.8 6.7 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.7 1,-0.3 -25,-0.4 0.729 96.7 56.1 -71.9 -17.9 6.9 53.9 9.5 162 178 A b G < 5S+ 0 0 9 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.560 104.9 55.5 -85.7 -6.8 3.5 54.9 8.1 163 179 A T G < 5S- 0 0 98 -3,-1.1 -1,-0.2 -4,-0.3 -2,-0.2 0.076 129.6 -85.2-116.1 22.8 4.6 53.2 4.9 164 180 A G T < 5S+ 0 0 36 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.478 94.5 106.9 91.5 2.7 5.5 49.8 6.1 165 181 A S < - 0 0 39 -5,-2.1 -1,-0.3 2,-0.1 -2,-0.1 -0.560 61.1-144.6-108.0 170.5 9.1 50.4 7.2 166 182 A L + 0 0 88 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.152 60.1 122.2-117.6 15.3 10.7 50.7 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.643 57.9-138.1 -79.8 137.1 13.3 53.4 9.6 168 184 A V + 0 0 81 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.861 30.3 171.1-100.9 110.4 13.1 56.6 11.7 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.685 49.6 -88.0-111.7 170.6 13.4 59.7 9.4 170 186 A A G > S+ 0 0 77 1,-0.3 3,-2.0 -2,-0.2 -11,-0.1 0.809 120.3 61.5 -50.2 -41.3 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 0.738 92.9 67.3 -61.4 -20.1 9.2 63.5 9.6 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.2 1,-0.3 -2,-0.2 0.725 101.5 48.7 -69.4 -21.3 8.6 60.9 12.3 173 189 A L G < S+ 0 0 122 -3,-2.0 3,-0.3 -4,-0.4 -1,-0.3 0.201 92.6 83.4-102.3 16.5 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 -0.190 48.8 106.3-116.9 43.0 7.5 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 3,-0.3 0.411 45.2 106.3 -98.9 4.0 4.1 65.7 15.2 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.4 1,-0.2 5,-0.2 0.898 79.6 47.4 -47.7 -53.9 4.4 68.7 17.6 177 193 A P H > S+ 0 0 79 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.870 110.9 52.7 -59.4 -39.2 1.9 70.9 15.8 178 194 A D H 4>S+ 0 0 34 -3,-0.3 5,-2.5 1,-0.2 3,-0.3 0.901 107.8 50.2 -62.3 -43.0 -0.6 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 0.767 112.1 50.1 -67.1 -26.3 -0.5 67.4 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.737 130.1 1.6 -83.9 -23.7 -1.1 71.1 19.9 181 197 A G T X5S+ 0 0 27 -4,-1.4 4,-2.3 -3,-0.3 5,-0.2 0.587 125.1 32.7-129.0 -80.9 -4.1 71.5 17.7 182 198 A P H >5S+ 0 0 47 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.795 113.3 56.8 -58.4 -32.5 -5.9 69.0 15.6 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.7 0, 0.0 5,-0.3 0.883 115.0 58.8 -63.6 -31.2 -7.0 67.5 21.0 185 201 A E H X S+ 0 0 122 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.932 108.0 45.3 -59.1 -43.6 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 23 -4,-2.4 4,-2.5 2,-0.2 5,-0.2 0.934 113.7 48.7 -64.0 -46.5 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 1,-0.2 -2,-0.2 0.905 112.2 48.0 -62.2 -43.7 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 26 -4,-2.7 4,-2.5 2,-0.2 -1,-0.2 0.919 112.4 50.1 -63.1 -43.9 -12.8 67.1 22.4 189 205 A E H X S+ 0 0 106 -4,-2.1 4,-1.9 -5,-0.3 -2,-0.2 0.914 110.9 48.3 -61.5 -43.8 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 45 -4,-2.5 4,-1.0 2,-0.2 -1,-0.2 0.843 112.1 49.3 -67.9 -35.0 -15.7 63.2 19.8 191 207 A V H >X S+ 0 0 1 -4,-2.0 4,-2.7 -5,-0.2 3,-0.5 0.926 113.0 46.6 -69.0 -45.2 -16.3 63.5 23.5 192 208 A R H 3X S+ 0 0 98 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.813 102.0 66.2 -67.2 -29.2 -18.9 66.3 23.0 193 209 A A H 3< S+ 0 0 78 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.883 117.1 25.5 -59.3 -37.2 -20.6 64.3 20.2 194 210 A V H << S+ 0 0 84 -4,-1.0 -2,-0.2 -3,-0.5 -1,-0.2 0.764 130.4 38.6 -98.5 -29.5 -21.6 61.7 22.8 195 211 A R H < S- 0 0 101 -4,-2.7 2,-0.2 1,-0.3 -3,-0.2 0.706 90.0-148.0 -94.6 -15.5 -21.7 63.7 26.1 196 212 A G < 0 0 38 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.608 360.0 360.0 76.4-149.3 -23.1 66.9 24.7 197 213 A S 0 0 147 -2,-0.2 -1,-0.1 -3,-0.1 -4,-0.0 0.089 360.0 360.0-170.6 360.0 -21.7 69.8 26.7