==== 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 1XZC . 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) . 8592.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 133 67.5 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 . 10 5.1 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 0 233 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-110.7 4.6 67.3 32.9 2 18 A T + 0 0 43 30,-0.1 30,-2.3 1,-0.1 29,-2.0 0.566 360.0 56.4 -86.4 -5.3 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 -0.990 60.4 167.4-121.4 128.2 4.5 61.6 34.1 4 20 A R + 0 0 51 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.985 12.5 167.4-139.5 125.7 0.7 61.6 34.8 5 21 A D B > +A 55 0A 46 -2,-0.4 4,-2.7 50,-0.2 5,-0.2 -0.290 24.2 141.6-127.9 50.4 -1.0 59.0 36.8 6 22 A D H > S+ 0 0 33 48,-2.3 4,-1.7 1,-0.2 49,-0.2 0.843 73.5 48.4 -66.5 -35.3 -4.4 60.6 37.3 7 23 A L H 4 S+ 0 0 0 47,-0.2 -1,-0.2 2,-0.2 3,-0.1 0.959 114.8 43.9 -67.6 -47.0 -6.4 57.4 37.0 8 24 A I H 4 S+ 0 0 74 1,-0.2 -2,-0.2 3,-0.0 -1,-0.2 0.924 123.5 38.1 -65.1 -38.5 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 126 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.688 95.2 108.5 -85.0 -18.3 -4.1 58.2 41.8 10 26 A G S < S- 0 0 14 -4,-1.7 2,-0.5 -5,-0.2 5,-0.1 -0.194 71.8-113.5 -71.5 147.7 -7.7 59.4 41.4 11 27 A N > - 0 0 116 3,-0.2 3,-1.9 1,-0.2 -1,-0.1 -0.692 13.3-147.0 -80.3 124.3 -10.5 59.0 44.0 12 28 A S G > S+ 0 0 71 -2,-0.5 3,-0.8 1,-0.3 -1,-0.2 0.803 98.7 62.6 -58.1 -32.7 -13.3 56.7 42.9 13 29 A A G 3 S+ 0 0 105 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.714 111.9 37.0 -71.5 -13.8 -15.7 58.8 44.8 14 30 A S G < S+ 0 0 83 -3,-1.9 -1,-0.3 2,-0.0 -3,-0.2 -0.413 83.4 179.1-136.5 63.3 -14.9 61.8 42.6 15 31 A a < - 0 0 43 -3,-0.8 -3,-0.1 77,-0.1 2,-0.1 -0.287 28.7-119.5 -61.8 139.5 -14.4 60.4 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.388 18.4-127.1 -68.9 160.5 -13.5 62.7 36.2 17 33 A D S S+ 0 0 93 34,-0.9 80,-2.8 1,-0.2 2,-0.4 0.729 95.1 39.4 -78.2 -25.3 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 1 33,-1.7 35,-2.4 78,-0.2 2,-0.5 -0.993 66.3-167.3-130.3 133.1 -13.3 62.0 30.8 19 35 A I E -bc 53 98A 0 78,-2.1 80,-2.0 -2,-0.4 2,-0.5 -0.990 6.2-163.6-125.4 125.7 -10.3 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-2.9 35,-2.6 -2,-0.5 2,-0.5 -0.928 1.7-167.7-112.1 124.2 -7.5 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.0 80,-1.6 -2,-0.5 2,-0.4 -0.967 13.1-177.0-116.0 122.9 -5.0 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 -0.973 17.8-153.7-127.7 136.8 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.2 80,-1.9 -2,-0.4 9,-0.1 -0.913 20.4-138.8-111.8 126.2 1.1 55.5 25.2 24 40 A R - 0 0 20 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.093 21.6 -99.0 -76.3 173.6 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 -0.290 56.9 -59.9 -85.1 175.8 7.0 56.6 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.3 38,-0.2 38,-0.1 -1,-0.2 -0.268 118.3 1.1 -62.8 137.0 10.2 54.5 21.8 27 43 A T T 3 S+ 0 0 113 36,-2.7 -1,-0.3 35,-0.2 37,-0.1 0.466 95.3 143.2 68.7 7.2 12.9 55.7 24.3 28 44 A E < - 0 0 28 -3,-1.6 -1,-0.2 35,-0.2 2,-0.1 -0.398 47.8-109.6 -78.9 159.9 10.7 58.6 25.5 29 45 A T S > S- 0 0 93 -3,-0.1 4,-1.9 -2,-0.1 3,-0.4 -0.354 71.5 -3.4 -90.1 164.6 10.7 59.8 29.1 30 46 A G T 4 S- 0 0 34 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.233 104.8 -68.0 57.3-141.7 8.1 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.0 26,-0.8 2,-0.1 -7,-0.4 0.357 132.7 47.3-124.0 5.0 4.9 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.3 4,-1.6 -3,-0.4 3,-0.4 0.581 83.3-171.0-114.4 -16.3 3.7 60.7 28.4 33 49 A G T < - 0 0 1 -4,-1.9 -2,-0.1 -31,-0.6 -1,-0.1 -0.172 54.5 -34.0 59.7-147.3 7.0 61.5 26.4 34 50 A T T 4 S+ 0 0 98 1,-0.1 4,-0.3 2,-0.1 -1,-0.2 0.802 137.8 35.2 -84.4 -32.3 7.2 64.5 24.1 35 51 A L T > S+ 0 0 10 -3,-0.4 4,-1.5 2,-0.1 3,-0.4 0.787 99.7 72.4 -93.9 -32.0 3.6 64.7 22.7 36 52 A G H X S+ 0 0 0 -4,-1.6 4,-2.7 1,-0.2 5,-0.2 0.866 91.9 56.2 -55.6 -46.8 1.4 63.7 25.6 37 53 A P H > S+ 0 0 29 0, 0.0 4,-2.4 0, 0.0 -1,-0.2 0.867 106.6 51.7 -58.6 -39.8 1.8 66.9 27.7 38 54 A S H > S+ 0 0 35 -3,-0.4 4,-1.4 -4,-0.3 -2,-0.2 0.902 112.4 44.6 -61.9 -42.2 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 1,-0.2 5,-0.2 0.957 112.9 52.8 -67.2 -44.0 -2.5 67.0 24.3 40 56 A A H X S+ 0 0 0 -4,-2.7 4,-2.4 1,-0.2 5,-0.2 0.904 105.7 51.8 -59.7 -45.0 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 63 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.912 111.5 47.7 -62.3 -35.3 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 64 -4,-1.4 4,-1.8 2,-0.2 -1,-0.2 0.842 110.1 51.5 -76.4 -31.8 -5.5 71.3 25.8 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.7 2,-0.2 5,-0.3 0.911 109.1 51.5 -69.4 -39.8 -7.9 68.7 27.2 44 60 A E H X S+ 0 0 17 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.872 107.0 53.8 -64.5 -37.9 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 103 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.949 113.9 42.5 -58.4 -42.0 -8.5 73.7 29.1 46 62 A A H < S+ 0 0 33 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.889 131.2 20.3 -73.6 -40.5 -11.6 72.1 27.5 47 63 A F H < S- 0 0 44 -4,-2.7 -1,-0.2 -5,-0.1 -3,-0.2 0.471 108.6-111.3-110.1 -4.5 -12.9 70.0 30.4 48 64 A G >X - 0 0 32 -4,-2.0 3,-1.1 -5,-0.3 4,-1.0 0.206 34.8 -82.6 83.5 153.5 -11.3 71.7 33.4 49 65 A K T 34 S+ 0 0 138 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.888 133.5 42.7 -64.0 -36.6 -8.5 70.1 35.6 50 66 A D T 34 S+ 0 0 150 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.608 107.1 66.5 -83.7 -5.5 -11.1 68.2 37.7 51 67 A G T <4 S+ 0 0 12 -3,-1.1 -33,-1.7 -35,-0.2 -34,-0.9 0.718 103.3 37.7 -87.4 -21.1 -13.0 67.2 34.5 52 68 A V E < - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.4 -33,-0.2 -0.976 63.9-150.6-137.6 137.2 -10.4 65.0 32.8 53 69 A W E - b 0 19A 24 -35,-2.4 -33,-2.9 -2,-0.4 2,-0.5 -0.944 14.0-153.1-105.4 131.0 -7.9 62.5 34.2 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.3 -35,-0.2 2,-0.4 -0.937 17.5 178.3-104.2 125.2 -4.7 62.1 32.1 55 71 A Q E -Ab 5 21A 1 -35,-2.6 -33,-2.1 -2,-0.5 -50,-0.2 -0.970 12.2-158.9-133.6 119.0 -3.0 58.6 32.5 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.521 30.6-108.9 -90.2 161.4 0.1 57.5 30.6 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.808 60.1 144.1 -93.4 108.5 1.0 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.4 23,-0.1 -1,-0.1 0.127 31.3 68.6-112.3-132.2 4.0 53.3 32.5 59 75 A G T 3 S+ 0 0 48 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.239 116.9 6.5 55.3-120.0 4.8 50.1 34.5 60 76 A A T 3 S+ 0 0 37 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.624 106.6 96.7 -72.1 -16.1 5.8 47.3 32.2 61 77 A Y < + 0 0 2 -3,-2.4 -1,-0.1 1,-0.2 13,-0.0 -0.656 43.3 167.7 -81.5 104.3 5.8 49.4 29.0 62 78 A R - 0 0 173 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.448 40.4-133.1 -93.5 -5.1 9.5 50.3 28.8 63 79 A A - 0 0 2 1,-0.2 -36,-2.7 -37,-0.1 2,-0.4 0.884 34.0-176.2 52.2 47.9 9.1 51.7 25.2 64 80 A T > - 0 0 71 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.622 26.2-137.9 -76.9 125.3 12.2 49.7 24.0 65 81 A L G > S+ 0 0 97 -2,-0.4 3,-1.9 1,-0.3 4,-0.2 0.873 99.3 59.9 -53.4 -41.3 13.0 50.5 20.4 66 82 A G G > S+ 0 0 53 1,-0.3 3,-1.8 2,-0.2 -1,-0.3 0.775 89.2 71.8 -61.9 -26.0 13.7 46.9 19.4 67 83 A D G X S+ 0 0 45 -3,-1.5 3,-1.6 1,-0.3 -1,-0.3 0.632 76.2 81.6 -69.9 -8.1 10.2 45.8 20.4 68 84 A N G < S+ 0 0 16 -3,-1.9 -1,-0.3 -4,-0.3 -2,-0.2 0.759 87.8 57.5 -62.3 -23.5 8.9 47.6 17.3 69 85 A A G < S+ 0 0 79 -3,-1.8 -1,-0.3 -4,-0.2 -2,-0.2 0.463 82.3 105.4 -86.9 -8.2 10.0 44.5 15.4 70 86 A L S X S- 0 0 73 -3,-1.6 3,-2.4 -4,-0.1 5,-0.1 -0.401 91.5 -94.0 -70.2 157.8 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 0.844 125.0 34.6 -42.3 -46.8 4.6 40.7 15.7 72 88 A R T 3 S- 0 0 80 2,-0.5 40,-0.2 -5,-0.1 3,-0.1 0.437 118.0-105.2 -95.4 6.0 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 0.603 98.5 42.5 83.0 9.4 4.7 46.1 17.0 74 90 A T S S- 0 0 4 34,-0.1 -2,-0.5 35,-0.1 -1,-0.2 -0.941 96.3 -75.3-164.5 177.8 5.3 46.1 20.8 75 91 A S > - 0 0 21 -2,-0.3 4,-1.8 1,-0.1 3,-0.2 -0.494 30.9-122.1 -85.3 159.7 5.7 43.5 23.6 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.886 112.8 58.2 -64.1 -37.0 3.0 41.3 25.1 77 93 A A H > S+ 0 0 55 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.887 104.7 49.6 -62.9 -40.2 3.8 42.8 28.6 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.2 -18,-0.2 -1,-0.2 0.920 109.3 51.8 -67.4 -36.9 3.1 46.3 27.4 79 95 A I H X S+ 0 0 14 -4,-1.8 4,-2.6 1,-0.2 -2,-0.2 0.939 109.7 50.2 -63.5 -43.7 -0.3 45.3 25.9 80 96 A R H X S+ 0 0 201 -4,-2.4 4,-2.1 1,-0.2 -1,-0.2 0.859 108.0 54.1 -62.5 -33.3 -1.2 43.7 29.3 81 97 A E H X S+ 0 0 56 -4,-1.7 4,-1.4 2,-0.2 -1,-0.2 0.951 110.2 45.2 -67.4 -44.9 -0.2 46.9 31.1 82 98 A M H X S+ 0 0 0 -4,-2.2 4,-2.2 1,-0.2 3,-0.3 0.917 110.1 55.1 -70.9 -34.3 -2.5 49.0 28.9 83 99 A L H X S+ 0 0 53 -4,-2.6 4,-2.6 1,-0.2 -1,-0.2 0.937 105.3 53.9 -58.4 -43.8 -5.4 46.5 29.3 84 100 A G H X S+ 0 0 23 -4,-2.1 4,-2.3 1,-0.2 -1,-0.2 0.847 107.3 50.2 -62.0 -33.2 -5.0 46.8 33.1 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.3 -3,-0.3 -1,-0.2 0.937 110.6 48.7 -71.8 -42.4 -5.4 50.6 32.9 86 102 A F H X S+ 0 0 0 -4,-2.2 4,-2.4 2,-0.2 -2,-0.2 0.916 112.2 50.0 -62.5 -40.7 -8.6 50.3 30.7 87 103 A Q H X S+ 0 0 98 -4,-2.6 4,-2.0 1,-0.2 -2,-0.2 0.938 109.6 50.7 -63.0 -43.8 -9.9 47.8 33.2 88 104 A Q H X S+ 0 0 80 -4,-2.3 4,-3.0 2,-0.2 5,-0.4 0.868 110.3 49.8 -59.2 -38.3 -9.2 50.1 36.1 89 105 A A H X S+ 0 0 0 -4,-2.3 4,-2.7 1,-0.2 7,-0.2 0.966 111.0 49.1 -65.1 -45.8 -11.0 53.0 34.3 90 106 A N H < S+ 0 0 46 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.823 118.8 39.0 -62.9 -36.6 -14.0 50.8 33.7 91 107 A T H < S+ 0 0 113 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.910 120.0 42.5 -80.0 -48.7 -14.1 49.7 37.3 92 108 A K H < S+ 0 0 47 -4,-3.0 -3,-0.2 1,-0.2 -2,-0.2 0.928 133.6 15.3 -65.6 -45.3 -13.2 52.9 39.1 93 109 A a >< + 0 0 4 -4,-2.7 3,-1.9 -5,-0.4 -1,-0.2 -0.641 65.0 172.9-133.8 76.2 -15.4 55.2 36.9 94 110 A P T 3 S+ 0 0 72 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.785 80.1 51.8 -62.0 -20.7 -18.0 53.3 34.9 95 111 A D T 3 S+ 0 0 143 2,-0.1 2,-0.2 -77,-0.0 -5,-0.1 0.428 84.2 110.7 -96.1 3.5 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.9 2,-0.4 -7,-0.2 -78,-0.2 -0.509 68.5-126.6 -77.6 146.4 -16.7 58.2 32.3 97 113 A T E -c 18 0A 18 -80,-2.8 -78,-2.1 -2,-0.2 2,-0.3 -0.793 29.6-144.3 -85.0 134.1 -16.2 58.6 28.6 98 114 A L E +cd 19 125A 2 26,-2.0 28,-2.7 -2,-0.4 29,-0.5 -0.709 20.5 178.5-103.3 154.0 -12.8 57.3 27.5 99 115 A I E -c 20 0A 0 -80,-2.0 -78,-2.0 -2,-0.3 2,-0.3 -0.963 9.8-171.5-144.9 156.2 -10.4 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-1.9 29,-1.9 -2,-0.3 2,-0.3 -0.933 9.6 170.8-147.1 166.3 -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 -0.984 5.8-171.8-168.1 170.1 -3.9 57.9 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.6 -2,-0.3 2,-0.4 -0.976 15.0-139.0-167.2 154.7 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-1.9 3,-2.2 -2,-0.3 29,-0.2 -0.978 66.2 -40.1-121.3 133.7 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 8 27,-2.6 4,-1.6 -2,-0.4 3,-0.9 -0.301 138.9 7.3 58.8-120.5 5.1 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 0.897 133.5 58.6 -59.7 -33.6 5.4 52.2 19.3 106 122 A G H <> S+ 0 0 0 -3,-2.2 4,-2.4 -82,-0.3 -2,-0.3 0.818 101.8 53.1 -65.0 -28.5 2.8 53.6 21.5 107 123 A A H <> S+ 0 0 0 -3,-0.9 4,-2.4 24,-0.3 -1,-0.2 0.892 110.1 46.8 -73.5 -39.9 0.4 53.9 18.5 108 124 A A H X S+ 0 0 2 -4,-1.6 4,-2.6 2,-0.2 5,-0.2 0.902 112.9 50.9 -64.1 -42.3 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.6 4,-2.9 -36,-0.2 5,-0.2 0.954 110.3 48.2 -60.4 -47.6 0.4 49.4 21.4 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.6 1,-0.2 5,-0.2 0.942 113.7 47.7 -61.2 -43.2 -2.9 51.4 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 -1,-0.2 0.900 114.2 46.0 -65.0 -40.9 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 5 -4,-2.6 4,-1.5 -40,-0.2 -2,-0.2 0.908 113.9 48.5 -68.6 -41.7 -3.2 46.1 19.7 113 129 A C H X S+ 0 0 2 -4,-2.9 4,-1.2 -5,-0.2 3,-0.5 0.964 113.0 46.8 -62.1 -48.3 -4.7 46.8 23.1 114 130 A I H < S+ 0 0 0 -4,-2.6 3,-0.4 1,-0.3 -2,-0.2 0.884 108.3 56.2 -67.1 -36.7 -8.0 48.1 21.6 115 131 A E H < S+ 0 0 70 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.877 113.5 41.1 -60.0 -36.2 -8.2 45.2 19.2 116 132 A D H < S+ 0 0 91 -4,-1.5 -1,-0.2 -3,-0.5 -2,-0.2 0.602 92.1 111.3 -87.7 -14.4 -8.1 42.8 22.1 117 133 A L S < S- 0 0 9 -4,-1.2 2,-0.2 -3,-0.4 -3,-0.0 -0.246 79.3 -99.7 -62.8 147.5 -10.3 44.7 24.5 118 134 A D >> - 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0 0 0 21,-0.4 3,-1.8 -3,-0.3 4,-0.3 -0.457 11.4-160.2 -67.6 110.4 1.4 54.8 13.4 134 150 A T T 3 S+ 0 0 4 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.659 91.8 46.2 -70.5 -19.1 3.9 52.0 12.8 135 151 A K T 3> S+ 0 0 47 1,-0.1 4,-2.5 2,-0.1 -1,-0.3 0.115 78.7 115.9-105.8 22.8 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 37 -3,-1.8 5,-2.5 25,-0.3 6,-0.3 0.944 80.7 37.7 -57.8 -48.0 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 78 24,-0.3 3,-1.5 -4,-0.3 -1,-0.2 0.967 117.0 50.6 -70.9 -46.2 0.0 50.3 6.1 138 154 A Q T 345S+ 0 0 82 1,-0.3 -1,-0.2 -4,-0.2 -2,-0.2 0.819 119.2 36.4 -63.7 -34.4 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 51 -4,-2.5 3,-1.7 3,-0.1 -1,-0.3 0.201 110.2-120.2-101.4 11.4 -3.9 47.7 9.1 140 156 A R T < 5S- 0 0 190 -3,-1.5 -3,-0.2 1,-0.3 -4,-0.1 0.871 70.5 -55.3 49.6 44.1 -4.8 50.1 6.2 141 157 A G T 3 - 0 0 0 3,-0.4 3,-1.8 -2,-0.3 -31,-0.1 -0.973 46.9-108.9-102.0 124.8 -7.5 50.0 14.4 144 160 A P T 3 S+ 0 0 32 0, 0.0 -5,-0.0 0, 0.0 0, 0.0 -0.267 99.0 8.8 -54.4 134.8 -9.0 46.4 14.1 145 161 A N T 3 S+ 0 0 109 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.554 109.5 101.7 73.0 12.6 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 4 -3,-1.8 -3,-0.4 -23,-0.0 -1,-0.2 -0.973 78.6-100.7-133.7 138.2 -12.8 49.8 16.1 147 163 A P > - 0 0 45 0, 0.0 3,-1.2 0, 0.0 4,-0.2 -0.298 15.9-136.3 -68.2 144.0 -14.8 52.3 13.9 148 164 A A G > S+ 0 0 51 1,-0.2 3,-1.6 2,-0.2 -2,-0.0 0.834 102.4 62.7 -61.1 -35.2 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 101 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.730 105.2 46.5 -68.7 -17.1 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 57 -3,-1.2 -22,-2.3 -23,-0.1 2,-0.4 0.315 101.4 83.7-102.8 7.5 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 18 -3,-1.6 2,-0.4 -24,-0.2 -22,-0.2 -0.916 50.7-178.5-111.1 134.2 -10.1 57.0 14.6 152 168 A K E -e 129 0A 82 -24,-2.2 -22,-2.4 -2,-0.4 2,-0.4 -0.983 8.2-165.7-130.6 127.6 -7.7 59.8 13.5 153 169 A V E -e 130 0A 40 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.911 7.7-161.0-112.3 134.5 -4.2 59.0 12.2 154 170 A F E +e 131 0A 18 -24,-2.8 -22,-2.7 -2,-0.4 2,-0.5 -0.965 23.0 162.9-112.2 107.6 -1.5 61.6 11.8 155 171 A b - 0 0 45 -2,-0.6 2,-0.1 -24,-0.2 17,-0.1 -0.978 27.8-142.1-131.2 111.7 1.1 60.1 9.4 156 172 A N > - 0 0 49 -2,-0.5 3,-2.0 15,-0.2 6,-0.2 -0.495 27.3 -99.2 -73.0 149.6 3.5 62.7 7.8 157 173 A T T 3 S+ 0 0 144 1,-0.3 3,-0.1 -2,-0.1 -1,-0.1 -0.431 114.4 23.3 -64.1 131.5 4.7 62.4 4.2 158 174 A G T 3 S+ 0 0 41 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.510 84.1 129.7 86.2 0.9 8.2 60.8 4.4 159 175 A D X - 0 0 2 -3,-2.0 3,-2.0 12,-0.2 4,-0.4 -0.761 45.1-163.0 -88.9 100.2 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 70 -2,-1.3 5,-2.0 1,-0.3 3,-1.1 0.729 79.1 68.9 -60.3 -20.8 8.7 55.8 6.7 161 177 A V G > 5S+ 0 0 3 6,-0.3 3,-0.7 1,-0.3 -24,-0.3 0.765 95.8 57.6 -73.9 -17.4 7.0 53.9 9.6 162 178 A b G < 5S+ 0 0 6 -3,-2.0 -1,-0.3 1,-0.2 -2,-0.2 0.626 104.4 52.7 -81.6 -15.1 3.6 54.8 8.0 163 179 A T G < 5S- 0 0 106 -3,-1.1 -1,-0.2 -4,-0.4 -2,-0.2 0.048 130.6 -83.3-111.0 25.4 4.6 53.1 4.8 164 180 A G T < 5S+ 0 0 38 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.557 94.6 109.7 94.8 5.2 5.6 49.7 6.2 165 181 A S < - 0 0 40 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.634 58.8-147.0-106.0 166.7 9.2 50.4 7.3 166 182 A L + 0 0 86 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.209 58.8 123.5-115.9 18.1 10.8 50.7 10.7 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.587 58.1-137.9 -75.0 134.7 13.3 53.4 9.6 168 184 A V + 0 0 80 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.874 30.8 171.9-100.2 111.9 13.2 56.5 11.7 169 185 A A > - 0 0 28 -2,-0.7 3,-1.9 -11,-0.1 4,-0.4 -0.701 48.9 -90.0-112.7 166.8 13.5 59.6 9.4 170 186 A A G > S+ 0 0 78 1,-0.3 3,-2.3 -2,-0.2 -11,-0.1 0.813 120.1 61.6 -50.9 -42.9 13.0 63.3 10.3 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.2 0, 0.0 -1,-0.3 0.734 94.0 67.3 -59.3 -21.2 9.2 63.5 9.5 172 188 A H G < S+ 0 0 5 -3,-1.9 3,-0.2 -14,-0.3 -2,-0.2 0.743 101.4 47.3 -67.6 -21.8 8.7 60.9 12.3 173 189 A L G < S+ 0 0 120 -3,-2.3 3,-0.3 -4,-0.4 -1,-0.2 0.130 93.6 84.1-104.8 19.4 9.8 63.5 14.8 174 190 A A < + 0 0 49 -3,-1.2 4,-0.2 1,-0.2 -1,-0.2 -0.139 49.3 105.2-118.1 40.0 7.6 66.3 13.5 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 3,-0.3 0.473 45.1 104.8-100.8 2.8 4.2 65.7 15.1 176 192 A G H > S+ 0 0 15 -3,-0.3 4,-1.6 1,-0.2 -1,-0.2 0.881 79.9 49.4 -48.6 -53.6 4.4 68.6 17.7 177 193 A P H > S+ 0 0 81 0, 0.0 4,-1.5 0, 0.0 -1,-0.2 0.879 111.8 50.4 -56.0 -42.5 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 37 -3,-0.3 5,-2.5 -4,-0.2 3,-0.2 0.909 108.4 50.5 -62.9 -41.7 -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 0.777 112.8 49.1 -67.3 -27.5 -0.4 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 0.756 130.3 2.3 -80.5 -29.0 -1.0 71.1 19.9 181 197 A G T X5S+ 0 0 30 -4,-1.5 4,-2.3 -3,-0.2 -3,-0.2 0.625 125.5 33.1-124.6 -79.7 -4.0 71.6 17.7 182 198 A P H >5S+ 0 0 49 0, 0.0 4,-2.3 0, 0.0 5,-0.2 0.808 113.7 54.2 -64.9 -34.2 -5.8 69.0 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.8 0, 0.0 5,-0.3 0.917 114.5 57.8 -59.9 -35.9 -6.9 67.5 21.0 185 201 A E H X S+ 0 0 123 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.930 107.8 45.2 -58.8 -45.4 -9.5 69.1 18.7 186 202 A F H X S+ 0 0 24 -4,-2.3 4,-2.4 2,-0.2 5,-0.2 0.949 113.7 49.6 -61.9 -50.6 -10.6 65.7 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 -2,-0.2 0.903 111.9 47.4 -57.2 -43.1 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 27 -4,-2.8 4,-2.8 1,-0.2 5,-0.2 0.936 112.5 50.4 -63.6 -45.6 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 101 -4,-2.2 4,-1.9 -5,-0.3 -2,-0.2 0.905 110.7 48.3 -60.8 -42.1 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 45 -4,-2.4 4,-0.9 2,-0.2 -1,-0.2 0.833 112.3 49.1 -70.9 -32.1 -15.7 63.1 19.8 191 207 A V H >X S+ 0 0 1 -4,-1.9 4,-2.6 -5,-0.2 3,-0.7 0.942 113.3 46.4 -69.2 -45.6 -16.3 63.5 23.6 192 208 A R H 3X S+ 0 0 91 -4,-2.8 4,-2.2 1,-0.2 -2,-0.2 0.826 102.8 65.8 -68.8 -26.7 -18.9 66.3 23.0 193 209 A A H 3< S+ 0 0 77 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.866 117.3 25.2 -61.6 -35.0 -20.5 64.2 20.3 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.7 -1,-0.2 0.717 129.6 41.3-102.9 -23.9 -21.6 61.7 22.9 195 211 A R H < S- 0 0 105 -4,-2.6 -3,-0.2 1,-0.3 2,-0.2 0.666 98.5-132.2 -95.7 -17.0 -21.7 63.8 26.1 196 212 A G < 0 0 42 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.505 360.0 360.0 86.1-164.7 -23.3 66.9 24.7 197 213 A S 0 0 143 -2,-0.2 -1,-0.1 -4,-0.1 -4,-0.1 0.662 360.0 360.0-138.3 360.0 -21.6 70.1 25.7