==== 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 1XZM . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA MPVI; . AUTHOR S.LONGHI,A.NICOLAS,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8496.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 138 70.1 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 . 12 6.1 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 0 238 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-116.5 4.7 67.1 33.1 2 18 A T + 0 0 39 1,-0.1 29,-2.2 30,-0.1 30,-2.1 0.514 360.0 61.9 -80.7 -5.6 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 -0.985 58.1 163.6-125.5 121.3 4.4 61.7 34.1 4 20 A R + 0 0 54 -2,-0.5 52,-2.4 49,-0.0 3,-0.1 -0.989 11.3 167.4-137.7 124.7 0.6 61.7 34.8 5 21 A D B > +A 55 0A 49 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.273 23.8 143.1-129.4 47.4 -1.1 58.9 36.8 6 22 A D H > S+ 0 0 34 48,-2.2 4,-1.7 1,-0.2 49,-0.2 0.824 73.2 49.0 -58.8 -37.0 -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 0.941 114.4 43.3 -69.7 -47.9 -6.4 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 0.901 122.8 38.9 -64.2 -40.9 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 125 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.716 95.7 110.9 -81.8 -23.5 -4.1 58.2 41.9 10 26 A G S < S- 0 0 13 -4,-1.7 2,-0.5 -5,-0.3 5,-0.1 -0.143 70.4-118.2 -60.0 146.0 -7.8 59.3 41.4 11 27 A N > - 0 0 114 3,-0.3 3,-1.7 1,-0.1 -1,-0.1 -0.735 11.3-146.0 -86.0 125.3 -10.5 58.8 44.0 12 28 A S G > S+ 0 0 71 -2,-0.5 3,-0.7 1,-0.3 -1,-0.1 0.727 98.9 61.9 -60.6 -24.5 -13.3 56.6 42.8 13 29 A A G 3 S+ 0 0 106 1,-0.3 -1,-0.3 80,-0.0 -3,-0.0 0.677 111.7 37.1 -76.3 -18.3 -15.8 58.7 44.8 14 30 A S G < S+ 0 0 82 -3,-1.7 -3,-0.3 2,-0.0 -1,-0.3 -0.446 84.1 177.5-131.7 59.5 -14.9 61.8 42.6 15 31 A a < - 0 0 45 -3,-0.7 2,-0.1 77,-0.1 -3,-0.1 -0.293 28.8-119.9 -63.9 145.3 -14.4 60.3 39.1 16 32 A A - 0 0 3 1,-0.1 35,-0.2 2,-0.1 36,-0.2 -0.427 17.2-125.8 -79.0 161.5 -13.7 62.6 36.2 17 33 A D S S+ 0 0 88 34,-0.9 80,-2.9 33,-0.2 2,-0.4 0.744 95.3 38.4 -78.7 -27.3 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 2 33,-1.6 35,-2.5 78,-0.2 2,-0.5 -0.989 65.5-166.0-129.2 135.4 -13.4 61.9 30.8 19 35 A I E -bc 53 98A 0 78,-2.3 80,-2.0 -2,-0.4 2,-0.5 -0.987 6.5-162.2-124.5 123.1 -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 -0.922 2.6-168.3-108.8 122.6 -7.5 59.8 28.6 21 37 A I E -bc 55 100A 0 78,-2.2 80,-1.6 -2,-0.5 2,-0.4 -0.956 12.9-177.5-113.5 121.9 -5.0 56.9 28.3 22 38 A Y E -bc 56 101A 0 33,-2.2 35,-2.0 -2,-0.5 2,-0.5 -0.967 18.4-154.5-128.9 137.5 -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 -0.919 20.5-139.3-111.9 125.4 1.1 55.5 25.2 24 40 A R - 0 0 18 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.113 21.9 -99.0 -75.4 172.2 4.4 57.3 24.5 25 41 A G > - 0 0 0 1,-0.2 3,-1.6 80,-0.2 79,-0.1 -0.275 56.8 -60.2 -85.3 177.1 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 -0.283 118.7 2.0 -62.4 137.4 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 112 36,-2.8 -1,-0.2 35,-0.2 2,-0.1 0.499 95.1 143.0 66.1 7.3 12.8 55.8 24.3 28 44 A E < - 0 0 29 -3,-1.6 -1,-0.2 35,-0.2 2,-0.1 -0.410 47.7-111.1 -78.5 157.1 10.6 58.6 25.5 29 45 A T S >> S- 0 0 92 -3,-0.1 4,-1.8 -2,-0.1 3,-0.5 -0.367 71.4 -2.4 -87.9 165.8 10.6 59.7 29.2 30 46 A G T 34 S- 0 0 33 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.274 105.1 -67.7 55.4-145.1 8.0 59.5 31.9 31 47 A N T 34 S+ 0 0 6 -29,-2.2 26,-0.8 2,-0.1 -7,-0.4 0.323 132.3 47.4-120.8 5.8 4.7 57.9 30.7 32 48 A L T <> S- 0 0 0 -30,-2.1 4,-1.7 -3,-0.5 3,-0.4 0.602 82.2-171.4-116.7 -23.4 3.7 60.7 28.3 33 49 A G T < - 0 0 1 -4,-1.8 -1,-0.1 -31,-0.6 -2,-0.1 -0.218 54.4 -33.9 65.5-149.6 6.8 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 0.775 137.8 34.9 -80.1 -32.4 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.4 4,-1.5 2,-0.1 3,-0.5 0.791 100.2 73.0 -94.1 -34.3 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 5,-0.2 0.862 91.7 55.2 -50.1 -49.3 1.4 63.7 25.6 37 53 A P H 3> S+ 0 0 37 0, 0.0 4,-2.5 0, 0.0 -1,-0.2 0.866 106.5 52.2 -55.6 -39.5 1.8 66.8 27.7 38 54 A S H <> S+ 0 0 34 -3,-0.5 4,-1.4 -4,-0.3 -2,-0.2 0.897 112.0 45.0 -64.2 -42.8 0.6 69.1 24.8 39 55 A I H X S+ 0 0 0 -4,-1.5 4,-2.0 2,-0.2 -1,-0.2 0.949 112.3 53.5 -66.2 -44.8 -2.5 67.0 24.3 40 56 A A H X S+ 0 0 2 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.908 104.7 53.1 -55.5 -49.1 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 53 -4,-2.5 4,-1.7 1,-0.2 -1,-0.2 0.896 111.0 47.0 -55.8 -42.4 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 59 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.853 110.4 51.5 -71.1 -33.9 -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 0.927 109.5 51.0 -67.9 -41.6 -7.9 68.6 27.3 44 60 A E H X S+ 0 0 23 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.867 107.4 53.5 -62.0 -38.0 -7.7 70.2 30.7 45 61 A S H < S+ 0 0 97 -4,-1.7 -1,-0.2 -5,-0.2 -2,-0.2 0.878 114.2 42.4 -64.1 -37.1 -8.5 73.6 29.2 46 62 A A H < S+ 0 0 32 -4,-1.6 -2,-0.2 1,-0.1 -1,-0.2 0.890 130.9 20.5 -77.8 -42.1 -11.7 72.1 27.6 47 63 A F H < S- 0 0 48 -4,-2.8 -3,-0.2 -5,-0.1 -2,-0.2 0.514 108.3-113.1-106.8 -8.2 -13.0 70.0 30.5 48 64 A G >X - 0 0 31 -4,-2.2 4,-1.0 -5,-0.4 3,-1.0 0.147 35.0 -80.6 87.9 152.4 -11.3 71.5 33.5 49 65 A K T 34 S+ 0 0 130 1,-0.3 3,-0.4 2,-0.2 -1,-0.1 0.876 134.2 42.1 -55.9 -41.3 -8.6 70.0 35.7 50 66 A D T 34 S+ 0 0 150 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.589 107.5 64.5 -82.6 -9.7 -11.2 68.0 37.7 51 67 A G T <4 S+ 0 0 12 -3,-1.0 -33,-1.6 -35,-0.2 -34,-0.9 0.689 104.5 39.9 -87.4 -18.8 -13.1 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 -0.990 63.8-151.1-137.1 137.9 -10.5 65.0 32.9 53 69 A W E - b 0 19A 25 -35,-2.5 -33,-3.1 -2,-0.4 2,-0.5 -0.938 12.6-153.7-107.4 126.7 -8.0 62.4 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.901 17.0 178.2-101.2 124.0 -4.7 62.0 32.2 55 71 A Q E -Ab 5 21A 1 -35,-2.9 -33,-2.2 -2,-0.5 -50,-0.2 -0.958 12.0-159.7-132.8 115.8 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.4 2,-0.9 -2,-0.4 -33,-0.2 -0.519 29.8-110.2 -87.2 158.5 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-2.0 -33,-0.3 -26,-0.8 25,-0.1 -0.818 59.9 139.9 -92.4 106.9 0.9 53.9 30.1 58 74 A G > + 0 0 16 -2,-0.9 3,-2.5 23,-0.1 5,-0.1 0.149 30.3 74.2-113.9-126.7 3.9 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 -0.271 116.7 5.0 53.6-121.4 4.6 50.1 34.5 60 76 A A T 3 S+ 0 0 34 17,-0.2 2,-1.2 18,-0.1 -1,-0.3 0.597 106.6 99.9 -70.3 -14.8 5.6 47.2 32.2 61 77 A Y < + 0 0 1 -3,-2.5 -1,-0.1 1,-0.2 17,-0.0 -0.661 42.1 168.6 -79.2 101.4 5.7 49.5 29.1 62 78 A R - 0 0 160 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.480 39.9-133.6 -88.2 -10.1 9.4 50.2 28.7 63 79 A A - 0 0 2 1,-0.2 -36,-2.8 -37,-0.1 2,-0.4 0.884 35.5-175.7 54.4 44.8 9.0 51.7 25.2 64 80 A T > - 0 0 68 -38,-0.2 3,-1.4 1,-0.1 4,-0.3 -0.595 26.7-139.2 -76.6 123.5 12.0 49.7 24.1 65 81 A L G > S+ 0 0 102 -2,-0.4 3,-1.8 1,-0.3 4,-0.2 0.859 99.3 59.6 -48.8 -44.9 13.0 50.5 20.5 66 82 A G G > S+ 0 0 51 1,-0.3 3,-1.9 2,-0.2 -1,-0.3 0.796 89.5 71.5 -58.5 -29.4 13.7 46.9 19.6 67 83 A D G X S+ 0 0 40 -3,-1.4 3,-1.4 1,-0.3 -1,-0.3 0.622 76.3 80.1 -65.1 -12.4 10.1 45.9 20.4 68 84 A N G < S+ 0 0 16 -3,-1.8 -1,-0.3 -4,-0.3 -2,-0.2 0.775 89.1 58.0 -63.3 -24.1 8.9 47.6 17.3 69 85 A A G < S+ 0 0 79 -3,-1.9 -1,-0.3 -4,-0.2 -2,-0.2 0.555 82.9 104.6 -82.9 -12.0 10.1 44.5 15.4 70 86 A L S X S- 0 0 72 -3,-1.4 3,-2.6 -4,-0.2 5,-0.1 -0.343 91.7 -94.3 -68.9 155.0 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 117 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.802 123.9 34.5 -35.4 -53.9 4.7 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 0.361 118.3-103.0 -92.2 8.3 2.2 43.4 17.0 73 89 A G S < S+ 0 0 0 -3,-2.6 2,-0.3 1,-0.2 36,-0.2 0.540 98.9 41.4 84.6 5.9 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 -0.939 95.5 -72.8-165.3 177.8 5.2 46.1 20.7 75 91 A S > - 0 0 20 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.469 30.4-124.3 -85.8 158.9 5.7 43.5 23.6 76 92 A S H > S+ 0 0 102 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.881 113.3 57.3 -65.3 -36.9 3.0 41.3 25.1 77 93 A A H > S+ 0 0 39 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.883 105.1 50.0 -61.2 -40.6 3.8 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.917 109.2 51.2 -65.2 -42.9 3.1 46.3 27.2 79 95 A I H X S+ 0 0 8 -4,-1.8 4,-2.7 1,-0.2 5,-0.2 0.916 108.7 51.6 -60.8 -43.1 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 189 -4,-2.3 4,-2.1 1,-0.2 -1,-0.2 0.890 108.8 52.7 -61.6 -37.4 -1.2 43.6 29.1 81 97 A E H X S+ 0 0 50 -4,-1.8 4,-1.4 2,-0.2 -2,-0.2 0.947 112.0 42.7 -64.2 -49.3 -0.3 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.896 112.3 53.4 -66.7 -39.3 -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 0.916 106.9 54.5 -59.2 -41.5 -5.4 46.6 28.8 84 100 A G H X S+ 0 0 20 -4,-2.1 4,-2.1 -5,-0.2 -1,-0.2 0.839 106.2 50.8 -61.4 -35.4 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.4 2,-0.2 -1,-0.2 0.906 109.5 49.2 -70.3 -41.6 -5.4 50.5 32.6 86 102 A F H X S+ 0 0 0 -4,-2.1 4,-2.2 1,-0.2 -2,-0.2 0.914 112.8 49.2 -62.6 -41.3 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 98 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.896 109.5 51.1 -65.6 -38.8 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 80 -4,-2.1 4,-3.1 2,-0.2 5,-0.3 0.901 110.0 50.1 -64.7 -40.2 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.4 4,-2.7 1,-0.2 7,-0.2 0.926 110.4 49.5 -63.3 -44.7 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 46 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.857 117.8 40.1 -61.9 -38.9 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 114 -4,-2.0 -2,-0.2 2,-0.2 -1,-0.2 0.922 120.2 41.8 -77.1 -48.6 -14.1 49.5 37.1 92 108 A K H < S+ 0 0 53 -4,-3.1 -2,-0.2 1,-0.2 -3,-0.2 0.889 133.3 17.8 -67.9 -41.9 -13.1 52.7 38.9 93 109 A a >< + 0 0 5 -4,-2.7 3,-1.8 -5,-0.3 -1,-0.2 -0.598 64.4 172.2-135.8 77.1 -15.3 55.1 36.8 94 110 A P T 3 S+ 0 0 71 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.720 80.8 51.0 -58.0 -23.3 -18.0 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 0.470 85.4 109.1 -95.5 -1.3 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.8 2,-0.4 -7,-0.2 -78,-0.2 -0.439 68.3-126.9 -76.9 147.1 -16.6 58.1 32.3 97 113 A T E -c 18 0A 17 -80,-2.9 -78,-2.3 -2,-0.1 2,-0.3 -0.798 28.9-143.3 -90.6 134.2 -16.1 58.6 28.6 98 114 A L E +cd 19 125A 1 26,-2.1 28,-2.4 -2,-0.4 29,-0.5 -0.712 20.6 178.7-102.5 152.4 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-2.0 -78,-2.2 -2,-0.3 2,-0.3 -0.963 9.6-169.0-143.7 152.1 -10.3 58.6 24.9 100 116 A A E +cd 21 128A 0 27,-2.1 29,-2.0 -2,-0.3 2,-0.3 -0.924 9.9 173.0-143.1 167.7 -6.9 57.2 23.9 101 117 A G E -cd 22 129A 0 -80,-1.6 -78,-2.1 -2,-0.3 2,-0.3 -0.984 4.6-173.8-167.2 164.4 -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 -0.976 14.6-141.8-164.7 153.8 -0.3 56.8 21.1 103 119 A Y E > - d 0 131A 12 -80,-1.8 3,-2.4 -2,-0.3 29,-0.2 -0.984 65.6 -41.3-125.4 131.2 2.8 57.8 19.2 104 120 A S T >> S+ 0 0 10 27,-2.7 4,-1.6 -2,-0.4 3,-1.1 -0.298 139.8 8.3 56.8-118.8 5.0 55.5 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.882 132.8 59.0 -58.7 -34.7 5.4 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.4 4,-2.3 -82,-0.3 -1,-0.3 0.788 101.4 53.6 -63.3 -29.1 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.3 24,-0.3 -1,-0.2 0.882 109.8 46.7 -72.5 -39.4 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.6 4,-2.6 2,-0.2 -2,-0.2 0.892 113.4 50.3 -67.2 -39.4 1.0 50.2 17.8 109 125 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 -36,-0.2 5,-0.2 0.915 109.8 49.6 -63.9 -44.3 0.4 49.5 21.5 110 126 A A H X S+ 0 0 0 -4,-2.3 4,-2.5 1,-0.2 5,-0.2 0.937 112.9 47.3 -61.3 -44.3 -2.8 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.3 4,-2.1 1,-0.2 -2,-0.2 0.909 113.8 46.7 -63.9 -44.7 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.6 4,-1.8 2,-0.2 -1,-0.2 0.914 113.8 48.0 -64.5 -44.7 -3.2 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 0.936 112.7 47.5 -62.2 -47.1 -4.7 46.9 23.2 114 130 A I H < S+ 0 0 0 -4,-2.5 3,-0.2 1,-0.2 -1,-0.2 0.889 109.6 54.3 -63.5 -38.2 -8.0 48.2 21.7 115 131 A E H < S+ 0 0 68 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.889 114.1 41.1 -62.4 -39.8 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 74 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.626 92.4 113.1 -82.3 -18.9 -7.9 42.8 22.3 117 133 A L S < S- 0 0 4 -4,-1.4 2,-0.2 -3,-0.2 -3,-0.0 -0.177 81.0 -97.2 -56.8 147.6 -10.2 44.8 24.6 118 134 A D >> - 0 0 99 1,-0.1 4,-2.5 4,-0.0 3,-1.4 -0.476 37.2-122.3 -63.9 134.5 -13.6 43.4 25.7 119 135 A S H 3> S+ 0 0 64 1,-0.3 4,-2.6 2,-0.2 -1,-0.1 0.814 108.2 61.2 -49.7 -39.1 -16.1 45.0 23.4 120 136 A A H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.830 113.1 36.7 -60.9 -32.9 -18.1 46.6 26.3 121 137 A I H X4 S+ 0 0 11 -3,-1.4 3,-1.9 2,-0.2 4,-0.4 0.881 113.7 55.6 -85.1 -43.0 -15.0 48.6 27.3 122 138 A R H >< S+ 0 0 27 -4,-2.5 3,-1.9 1,-0.3 -2,-0.2 0.890 101.2 60.0 -55.5 -40.3 -13.8 49.3 23.8 123 139 A D T 3< S+ 0 0 98 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.611 95.9 62.9 -65.7 -13.0 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 60 -3,-1.9 -26,-2.1 -5,-0.1 2,-1.1 0.533 76.6 97.6 -87.4 -10.8 -16.6 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-1.9 -26,-0.2 -4,-0.4 3,-0.1 -0.711 55.7-171.5 -83.1 101.6 -13.6 54.9 23.8 126 142 A A E - 0 0 4 -28,-2.4 2,-0.3 -2,-1.1 -27,-0.2 0.695 64.9 -1.8 -67.2 -23.2 -15.2 57.8 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-2.1 -3,-0.1 2,-0.4 -0.949 56.8-159.8-168.4 147.3 -12.1 58.7 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 6.8-158.8-136.1 134.7 -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 -0.947 6.7-169.1-115.6 133.1 -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 -0.984 2.5-164.4-124.5 126.2 -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 -0.930 77.0 -3.5-109.9 135.1 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 0.933 85.6-153.7 50.2 50.2 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 -0.427 10.0-158.8 -61.6 105.0 1.3 54.8 13.4 134 150 A T T 3 S+ 0 0 5 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.633 91.7 45.9 -62.6 -19.5 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 0.048 77.9 117.5-111.2 24.4 1.1 49.6 11.6 136 152 A N T <4>S+ 0 0 35 -3,-1.9 5,-2.7 25,-0.4 6,-0.3 0.937 81.0 36.3 -56.8 -52.7 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 70 24,-0.3 3,-1.4 -4,-0.2 -1,-0.2 0.957 118.2 51.0 -67.5 -48.6 0.0 50.3 6.0 138 154 A Q T 345S+ 0 0 91 1,-0.3 -2,-0.2 -4,-0.2 -1,-0.2 0.843 118.4 37.5 -57.9 -38.7 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 54 -4,-2.6 3,-1.5 3,-0.1 -1,-0.3 0.269 109.4-119.1 -98.1 9.3 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 166 -3,-1.4 -3,-0.2 1,-0.3 -4,-0.1 0.863 71.3 -57.6 56.8 37.9 -4.9 50.0 6.2 141 157 A G T 3 - 0 0 1 3,-0.5 3,-1.9 -2,-0.2 -31,-0.1 -0.982 46.6-105.8-112.2 122.5 -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 -0.254 100.1 6.5 -52.7 135.6 -8.9 46.3 14.3 145 161 A N T 3 S+ 0 0 108 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.600 109.4 107.1 67.2 15.6 -12.5 46.0 15.7 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.981 75.6-104.7-128.8 133.4 -12.7 49.8 16.1 147 163 A P > - 0 0 43 0, 0.0 3,-1.0 0, 0.0 4,-0.2 -0.225 16.3-136.3 -58.3 141.0 -14.8 52.2 14.0 148 164 A A G > S+ 0 0 49 1,-0.2 3,-1.5 2,-0.2 -2,-0.0 0.833 102.1 62.0 -64.0 -35.1 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.2 3,-0.0 -3,-0.0 0.696 104.9 47.9 -67.2 -18.6 -15.2 57.5 12.5 150 166 A R G < S+ 0 0 67 -3,-1.0 -22,-2.5 -23,-0.1 2,-0.4 0.335 101.5 84.3-100.8 4.9 -13.7 57.4 16.0 151 167 A T E < -e 128 0A 17 -3,-1.5 2,-0.4 -24,-0.2 -22,-0.2 -0.887 51.1-177.9-113.2 136.7 -10.1 57.0 14.6 152 168 A K E -e 129 0A 78 -24,-2.0 -22,-2.5 -2,-0.4 2,-0.4 -0.963 8.1-165.4-134.5 118.3 -7.7 59.8 13.6 153 169 A V E -e 130 0A 41 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.881 6.7-161.2-106.0 131.3 -4.3 58.9 12.2 154 170 A F E +e 131 0A 18 -24,-3.1 -22,-2.6 -2,-0.4 2,-0.4 -0.955 22.8 162.6-111.6 106.2 -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 -0.945 27.7-142.5-130.9 108.0 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 -0.383 27.5-102.5 -69.7 146.8 3.4 62.7 7.8 157 173 A T T 3 S+ 0 0 145 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.495 113.9 25.8 -65.9 131.0 4.6 62.4 4.2 158 174 A G T 3 S+ 0 0 43 1,-0.3 2,-1.2 -2,-0.2 -1,-0.3 0.406 83.3 128.7 94.0 -7.9 8.0 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.2 3,-1.8 12,-0.2 4,-0.3 -0.760 46.0-161.1 -83.9 100.5 7.5 59.2 7.7 160 176 A L G > >S+ 0 0 61 -2,-1.2 5,-2.0 1,-0.3 3,-1.2 0.719 81.0 67.3 -56.4 -26.2 8.7 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 0.746 96.3 57.1 -70.4 -19.2 6.9 53.9 9.6 162 178 A b G < 5S+ 0 0 10 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.592 104.8 53.2 -84.2 -9.3 3.6 54.9 8.0 163 179 A T G < 5S- 0 0 92 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.021 130.3 -82.6-117.4 28.5 4.5 53.2 4.8 164 180 A G T < 5S+ 0 0 38 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.497 95.0 107.8 89.4 5.4 5.6 49.7 6.1 165 181 A S < - 0 0 37 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.590 59.7-146.2-110.0 169.3 9.1 50.5 7.2 166 182 A L + 0 0 91 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.163 59.0 123.4-118.7 16.0 10.8 50.8 10.6 167 183 A I - 0 0 103 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.606 58.3-136.4 -80.2 135.2 13.3 53.4 9.6 168 184 A V + 0 0 85 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.844 31.9 171.3 -97.3 110.1 13.2 56.6 11.6 169 185 A A > - 0 0 29 -2,-0.7 3,-1.9 -11,-0.1 4,-0.4 -0.694 48.6 -90.9-111.6 169.3 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 0.830 119.7 61.5 -48.8 -45.7 12.9 63.4 10.2 171 187 A P G > S+ 0 0 39 0, 0.0 3,-1.4 0, 0.0 -1,-0.3 0.759 93.1 67.3 -57.1 -22.9 9.2 63.5 9.5 172 188 A H G < S+ 0 0 6 -3,-1.9 3,-0.2 1,-0.3 -2,-0.2 0.753 101.1 48.5 -67.9 -24.0 8.6 61.0 12.3 173 189 A L G < S+ 0 0 133 -3,-2.0 3,-0.3 -4,-0.4 -1,-0.3 0.203 91.7 84.8-100.3 15.7 9.7 63.6 14.8 174 190 A A < + 0 0 51 -3,-1.4 4,-0.2 1,-0.2 -1,-0.2 -0.190 49.8 105.4-113.9 43.8 7.5 66.4 13.4 175 191 A Y > + 0 0 2 -3,-0.2 4,-2.2 1,-0.2 3,-0.3 0.424 45.5 103.9-100.8 2.8 4.2 65.8 15.1 176 192 A G H > S+ 0 0 19 -3,-0.3 4,-1.5 1,-0.2 5,-0.2 0.902 80.5 48.4 -48.7 -55.6 4.4 68.7 17.6 177 193 A P H > S+ 0 0 78 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.868 111.0 52.0 -56.0 -38.8 1.9 70.9 15.7 178 194 A D H 4>S+ 0 0 35 -3,-0.3 5,-2.6 1,-0.2 -2,-0.2 0.898 108.3 50.1 -65.2 -41.6 -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 0.766 111.5 50.5 -68.1 -26.0 -0.5 67.3 19.2 180 196 A R H <5S+ 0 0 144 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.740 130.3 0.4 -83.5 -25.7 -1.0 71.0 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.4 4,-2.4 -3,-0.2 5,-0.2 0.599 125.3 34.5-127.4 -81.0 -4.1 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 0.813 113.7 56.2 -55.5 -35.8 -5.9 68.9 15.5 183 199 A A H > S+ 0 0 3 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.895 114.8 58.6 -65.1 -32.2 -6.9 67.5 20.9 185 201 A E H X S+ 0 0 123 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.931 108.2 45.9 -58.3 -45.3 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 25 -4,-2.4 4,-2.5 2,-0.2 -1,-0.2 0.933 113.4 48.4 -62.3 -48.7 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.2 4,-2.0 2,-0.2 -2,-0.2 0.907 112.5 48.1 -60.2 -43.4 -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 0.924 112.0 50.3 -64.0 -43.3 -12.7 67.1 22.3 189 205 A E H X S+ 0 0 106 -4,-2.3 4,-1.9 -5,-0.3 -2,-0.2 0.914 111.0 48.6 -61.6 -43.8 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 44 -4,-2.5 4,-0.9 2,-0.2 -1,-0.2 0.840 111.9 48.5 -67.5 -35.2 -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 0.935 112.9 47.6 -69.6 -45.8 -16.3 63.4 23.6 192 208 A R H 3X S+ 0 0 106 -4,-2.6 4,-2.2 1,-0.2 -2,-0.2 0.816 101.7 65.4 -65.9 -28.8 -18.8 66.2 23.1 193 209 A A H 3< S+ 0 0 79 -4,-1.9 -1,-0.2 -5,-0.2 -2,-0.2 0.867 116.7 27.2 -61.5 -35.2 -20.6 64.3 20.3 194 210 A V H << S+ 0 0 84 -4,-0.9 -2,-0.2 -3,-0.6 -1,-0.2 0.764 129.3 39.0 -98.9 -28.9 -21.6 61.7 22.9 195 211 A R H < S- 0 0 104 -4,-2.6 2,-0.2 1,-0.3 -3,-0.2 0.654 93.5-144.4 -95.5 -15.4 -21.7 63.7 26.1 196 212 A G < 0 0 41 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.587 360.0 360.0 81.8-151.0 -23.2 66.8 24.7 197 213 A S 0 0 154 -2,-0.2 -1,-0.0 -4,-0.1 -4,-0.0 0.239 360.0 360.0-158.7 360.0 -21.9 70.0 26.4