==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (SERINE ESTERASE) 16-NOV-95 1CUG . COMPND 2 MOLECULE: CUTINASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NECTRIA HAEMATOCOCCA; . AUTHOR S.LONGHI,C.CAMBILLAU . 197 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8475.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 139 70.6 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 . 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 . 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 E 0 0 170 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -28.7 4.9 67.3 32.8 2 18 A T + 0 0 50 30,-0.1 30,-2.4 1,-0.1 29,-2.1 0.492 360.0 61.0 -75.6 -8.4 5.9 64.0 31.4 3 19 A T + 0 0 81 27,-0.3 2,-0.4 28,-0.2 27,-0.1 -0.988 56.5 165.8-124.1 119.2 4.4 61.7 34.0 4 20 A R + 0 0 50 -2,-0.5 52,-2.5 1,-0.0 3,-0.1 -0.991 10.9 167.3-132.4 126.2 0.6 61.7 34.7 5 21 A D B > +A 55 0A 48 -2,-0.4 4,-2.7 50,-0.2 5,-0.3 -0.241 24.2 142.3-128.9 46.8 -1.1 58.9 36.7 6 22 A D H > S+ 0 0 35 48,-2.2 4,-1.5 1,-0.2 49,-0.2 0.811 72.8 48.6 -60.1 -37.5 -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 0.945 114.8 44.0 -68.5 -48.0 -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 0.901 122.5 38.3 -63.0 -41.8 -4.2 55.4 39.3 9 25 A N H < S+ 0 0 129 -4,-2.7 -1,-0.2 2,-0.1 -2,-0.2 0.689 95.7 115.6 -82.0 -21.4 -4.1 58.2 41.9 10 26 A G < - 0 0 13 -4,-1.5 2,-0.6 -5,-0.3 5,-0.1 -0.130 68.8-119.3 -58.3 143.5 -7.7 59.2 41.3 11 27 A N > - 0 0 116 3,-0.3 3,-1.8 1,-0.1 -1,-0.1 -0.726 12.4-149.3 -84.1 121.4 -10.5 59.0 44.0 12 28 A S G > S+ 0 0 69 -2,-0.6 3,-0.7 1,-0.3 -1,-0.1 0.741 96.4 63.7 -61.0 -25.8 -13.3 56.7 42.8 13 29 A A G 3 S+ 0 0 106 1,-0.3 -1,-0.3 80,-0.0 -2,-0.0 0.653 112.0 36.0 -73.5 -15.6 -15.7 58.8 44.8 14 30 A S G < S+ 0 0 79 -3,-1.8 -3,-0.3 2,-0.0 -1,-0.3 -0.423 83.4 179.8-136.4 61.8 -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 -0.263 28.5-118.3 -62.4 145.1 -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 -0.416 17.5-126.6 -76.5 162.0 -13.6 62.6 36.2 17 33 A D S S+ 0 0 90 34,-1.0 80,-2.8 1,-0.2 2,-0.4 0.727 95.4 38.7 -79.2 -27.8 -16.1 62.7 33.3 18 34 A V E -bc 52 97A 1 33,-1.5 35,-2.5 78,-0.2 2,-0.5 -0.993 66.3-166.0-128.9 135.0 -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 -0.983 6.2-162.3-125.4 122.1 -10.4 59.6 31.1 20 36 A F E -bc 54 99A 0 33,-3.0 35,-3.0 -2,-0.5 2,-0.5 -0.914 3.0-169.2-108.0 123.8 -7.5 59.9 28.6 21 37 A I E -bc 55 100A 0 78,-2.1 80,-1.5 -2,-0.5 2,-0.4 -0.961 12.9-177.9-115.7 122.5 -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 -0.971 18.8-153.8-130.8 136.9 -1.9 57.6 26.3 23 39 A A E - c 0 102A 0 78,-2.1 80,-1.9 -2,-0.4 83,-0.1 -0.919 20.7-139.5-110.9 125.2 1.1 55.5 25.2 24 40 A R - 0 0 19 -2,-0.5 82,-0.3 7,-0.4 9,-0.1 -0.087 21.8 -98.5 -75.3 173.2 4.4 57.3 24.4 25 41 A G > - 0 0 0 1,-0.2 3,-1.5 80,-0.2 79,-0.1 -0.247 57.1 -60.3 -84.7 178.1 6.9 56.6 21.7 26 42 A S T 3 S+ 0 0 20 1,-0.2 38,-0.2 38,-0.1 -1,-0.2 -0.325 118.3 1.2 -63.6 137.5 10.2 54.6 21.8 27 43 A T T 3 S+ 0 0 113 36,-2.8 -1,-0.2 35,-0.2 2,-0.1 0.517 94.8 143.0 65.6 6.3 12.8 55.8 24.3 28 44 A E < - 0 0 29 -3,-1.5 -1,-0.2 35,-0.1 2,-0.1 -0.432 48.1-111.7 -76.9 156.9 10.6 58.7 25.5 29 45 A T S > S- 0 0 93 -2,-0.1 4,-1.8 -3,-0.1 3,-0.4 -0.368 71.1 -1.0 -87.6 168.0 10.6 59.7 29.1 30 46 A G T 4 S- 0 0 31 1,-0.2 -27,-0.3 2,-0.2 -6,-0.1 -0.258 104.7 -67.9 53.4-146.0 8.0 59.5 31.9 31 47 A N T 4 S+ 0 0 6 -29,-2.1 26,-0.8 2,-0.1 -7,-0.4 0.341 132.3 47.5-118.5 3.7 4.7 57.9 30.7 32 48 A L T > S- 0 0 0 -30,-2.4 4,-1.7 -3,-0.4 3,-0.5 0.605 81.8-172.3-115.3 -21.1 3.7 60.8 28.4 33 49 A G T < - 0 0 2 -4,-1.8 -1,-0.1 -31,-0.6 -2,-0.1 -0.187 54.6 -33.5 63.5-149.5 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 0.763 137.6 34.2 -80.8 -31.0 7.1 64.5 24.0 35 51 A L T >> S+ 0 0 10 -3,-0.5 4,-1.6 2,-0.1 3,-0.5 0.785 100.0 74.0 -96.4 -33.3 3.5 64.7 22.7 36 52 A G H 3X S+ 0 0 0 -4,-1.7 4,-2.9 1,-0.2 5,-0.2 0.861 91.2 54.9 -50.3 -49.3 1.4 63.7 25.6 37 53 A P H 3> S+ 0 0 8 0, 0.0 4,-2.6 0, 0.0 -1,-0.2 0.871 106.9 52.3 -55.4 -40.4 1.8 66.9 27.7 38 54 A S H <> S+ 0 0 36 -3,-0.5 4,-1.5 -4,-0.3 -2,-0.2 0.904 112.3 44.3 -62.3 -44.1 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,-0.2 0.958 112.5 53.8 -65.4 -46.1 -2.5 67.1 24.4 40 56 A A H X S+ 0 0 2 -4,-2.9 4,-2.5 1,-0.2 -2,-0.2 0.907 105.0 52.7 -54.3 -48.8 -3.1 66.9 28.1 41 57 A S H X S+ 0 0 45 -4,-2.6 4,-1.8 1,-0.2 -1,-0.2 0.890 111.0 47.2 -56.9 -40.6 -3.0 70.7 28.6 42 58 A N H X S+ 0 0 61 -4,-1.5 4,-1.6 -3,-0.2 -1,-0.2 0.830 110.1 51.4 -73.4 -32.3 -5.6 71.3 25.9 43 59 A L H X S+ 0 0 0 -4,-2.0 4,-2.8 2,-0.2 5,-0.4 0.917 109.4 51.8 -68.9 -40.8 -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 0.866 107.3 52.6 -62.3 -38.1 -7.7 70.3 30.7 45 61 A S H < S+ 0 0 102 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.890 114.6 42.8 -63.8 -39.1 -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 0.882 131.1 19.6 -75.4 -43.2 -11.7 72.1 27.6 47 63 A F H < S- 0 0 49 -4,-2.8 -3,-0.2 1,-0.1 -2,-0.2 0.518 108.1-114.4-106.5 -10.1 -13.0 70.0 30.4 48 64 A G >X - 0 0 31 -4,-2.1 3,-1.1 -5,-0.4 4,-1.0 0.123 33.6 -79.0 89.2 154.1 -11.2 71.6 33.4 49 65 A K G >4 S+ 0 0 125 1,-0.3 3,-0.6 2,-0.2 -1,-0.1 0.908 133.9 40.0 -54.5 -47.9 -8.6 70.0 35.7 50 66 A D G 34 S+ 0 0 152 1,-0.2 -1,-0.3 -6,-0.1 -33,-0.2 0.529 109.0 66.9 -80.9 -4.0 -11.1 68.0 37.7 51 67 A G G <4 S+ 0 0 13 -3,-1.1 -33,-1.5 -35,-0.2 -34,-1.0 0.706 102.9 36.6 -90.3 -20.5 -13.0 67.2 34.6 52 68 A V E << - b 0 18A 0 -4,-1.0 2,-0.5 -3,-0.6 -33,-0.2 -0.991 64.3-149.4-136.9 137.4 -10.4 65.0 32.8 53 69 A W E - b 0 19A 25 -35,-2.5 -33,-3.0 -2,-0.4 2,-0.5 -0.935 12.5-153.0-106.4 129.8 -7.9 62.5 34.1 54 70 A I E + b 0 20A 0 -2,-0.5 -48,-2.2 -35,-0.2 2,-0.4 -0.905 17.1 178.7-102.6 123.5 -4.7 62.1 32.2 55 71 A Q E -Ab 5 21A 1 -35,-3.0 -33,-2.1 -2,-0.5 -50,-0.2 -0.953 11.2-160.2-132.1 114.8 -3.1 58.6 32.4 56 72 A G E - b 0 22A 0 -52,-2.5 2,-0.9 -2,-0.4 -33,-0.2 -0.515 30.0-110.0 -87.4 159.1 0.1 57.6 30.7 57 73 A V + 0 0 0 -35,-1.9 -33,-0.3 -26,-0.8 25,-0.1 -0.803 60.0 141.2 -92.3 104.4 1.0 53.9 30.1 58 74 A G > + 0 0 15 -2,-0.9 3,-2.4 23,-0.1 5,-0.1 0.168 31.2 71.3-110.8-128.5 3.9 53.3 32.4 59 75 A G T 3 S+ 0 0 48 1,-0.3 19,-0.1 3,-0.1 -2,-0.0 -0.285 116.8 5.8 55.8-116.6 4.7 50.2 34.4 60 76 A A T 3 S+ 0 0 35 17,-0.2 2,-1.2 -2,-0.1 -1,-0.3 0.583 106.8 97.8 -75.8 -15.3 5.7 47.3 32.1 61 77 A Y < + 0 0 1 -3,-2.4 -1,-0.1 1,-0.2 13,-0.0 -0.700 43.6 169.1 -80.3 102.7 5.7 49.5 29.0 62 78 A R - 0 0 154 -2,-1.2 -35,-0.2 2,-0.1 -1,-0.2 0.429 40.5-132.3 -89.1 -11.3 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 0.891 35.6-175.3 56.2 47.5 9.0 51.8 25.2 64 80 A T > - 0 0 65 -38,-0.2 3,-1.5 1,-0.1 4,-0.3 -0.639 25.7-140.2 -79.3 122.3 12.0 49.7 24.0 65 81 A L G > S+ 0 0 101 -2,-0.5 3,-2.1 1,-0.3 4,-0.2 0.867 98.9 59.2 -48.4 -47.3 13.0 50.6 20.4 66 82 A G G > S+ 0 0 52 1,-0.3 3,-1.7 2,-0.2 -1,-0.3 0.763 89.5 72.3 -57.3 -27.4 13.7 46.9 19.5 67 83 A D G X S+ 0 0 40 -3,-1.5 3,-1.4 1,-0.3 -1,-0.3 0.599 76.1 80.5 -66.9 -9.5 10.1 45.9 20.4 68 84 A N G < S+ 0 0 18 -3,-2.1 -1,-0.3 -4,-0.3 -2,-0.2 0.777 88.9 57.3 -64.9 -25.3 8.9 47.7 17.2 69 85 A A G < S+ 0 0 77 -3,-1.7 -1,-0.3 -4,-0.2 -2,-0.2 0.489 83.0 104.7 -84.7 -7.6 10.0 44.6 15.4 70 86 A L S X S- 0 0 69 -3,-1.4 3,-2.3 -4,-0.1 5,-0.1 -0.397 91.4 -93.7 -71.8 157.3 7.8 42.1 17.4 71 87 A P T 3 S+ 0 0 119 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 0.815 124.5 34.5 -37.5 -52.5 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 0.449 117.9-104.2 -91.4 5.4 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 0.575 98.7 41.8 85.8 7.6 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 -0.934 95.7 -73.1-165.8 178.5 5.2 46.1 20.7 75 91 A S > - 0 0 21 -2,-0.3 4,-1.8 1,-0.1 5,-0.1 -0.485 29.9-124.0 -87.0 159.8 5.7 43.6 23.5 76 92 A S H > S+ 0 0 103 1,-0.2 4,-2.4 2,-0.2 5,-0.2 0.886 113.7 57.4 -65.4 -38.5 3.0 41.3 25.1 77 93 A A H > S+ 0 0 53 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.890 105.5 49.7 -58.8 -41.9 3.9 42.8 28.5 78 94 A A H > S+ 0 0 0 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.908 109.3 50.8 -66.1 -41.2 3.1 46.3 27.2 79 95 A I H X S+ 0 0 11 -4,-1.8 4,-2.8 1,-0.2 5,-0.2 0.925 108.9 51.9 -62.7 -42.3 -0.3 45.2 25.8 80 96 A R H X S+ 0 0 206 -4,-2.4 4,-2.2 1,-0.2 -1,-0.2 0.905 109.3 51.8 -61.3 -38.6 -1.1 43.6 29.1 81 97 A E H X S+ 0 0 51 -4,-1.9 4,-1.4 2,-0.2 -2,-0.2 0.944 112.3 42.9 -64.4 -48.5 -0.2 46.9 30.9 82 98 A M H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.901 112.5 53.1 -68.7 -37.4 -2.4 49.1 28.7 83 99 A L H X S+ 0 0 31 -4,-2.8 4,-2.4 1,-0.2 -1,-0.2 0.913 106.8 54.6 -60.8 -41.2 -5.3 46.6 28.8 84 100 A G H X S+ 0 0 22 -4,-2.2 4,-2.4 -5,-0.2 -1,-0.2 0.835 105.9 51.5 -61.6 -33.9 -5.1 46.7 32.6 85 101 A L H X S+ 0 0 1 -4,-1.4 4,-2.5 2,-0.2 -1,-0.2 0.912 109.3 48.8 -71.2 -41.4 -5.4 50.5 32.5 86 102 A F H X S+ 0 0 0 -4,-2.0 4,-2.2 2,-0.2 -2,-0.2 0.911 113.1 48.9 -62.5 -41.8 -8.6 50.4 30.4 87 103 A Q H X S+ 0 0 99 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.916 109.6 51.3 -65.0 -40.3 -10.0 47.8 32.8 88 104 A Q H X S+ 0 0 79 -4,-2.4 4,-3.2 1,-0.2 5,-0.3 0.916 110.4 50.1 -61.2 -41.4 -9.1 49.9 35.8 89 105 A A H X S+ 0 0 0 -4,-2.5 4,-2.6 1,-0.2 7,-0.2 0.917 109.7 49.9 -63.3 -44.3 -10.9 52.9 34.2 90 106 A N H < S+ 0 0 48 -4,-2.2 -1,-0.2 2,-0.2 -2,-0.2 0.861 117.9 40.2 -62.1 -37.8 -14.0 50.8 33.5 91 107 A T H < S+ 0 0 113 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.924 119.6 42.2 -78.4 -49.2 -14.1 49.5 37.1 92 108 A K H < S+ 0 0 52 -4,-3.2 -3,-0.2 1,-0.2 -2,-0.2 0.914 133.1 17.8 -66.4 -43.4 -13.1 52.7 38.9 93 109 A a >< + 0 0 5 -4,-2.6 3,-1.7 -5,-0.3 -1,-0.2 -0.610 64.8 172.7-134.2 77.0 -15.3 55.1 36.8 94 110 A P T 3 S+ 0 0 73 0, 0.0 -1,-0.1 0, 0.0 -4,-0.1 0.712 80.6 49.7 -58.7 -20.3 -18.0 53.2 34.9 95 111 A D T 3 S+ 0 0 149 2,-0.1 2,-0.1 -77,-0.0 -5,-0.1 0.482 85.3 108.0 -99.3 -1.5 -19.7 56.4 33.7 96 112 A A < - 0 0 8 -3,-1.7 2,-0.4 -7,-0.2 -78,-0.2 -0.447 69.0-126.3 -77.0 147.4 -16.7 58.2 32.3 97 113 A T E -c 18 0A 17 -80,-2.8 -78,-2.3 -2,-0.1 2,-0.3 -0.792 28.9-142.6 -89.4 136.6 -16.1 58.5 28.6 98 114 A L E +cd 19 125A 2 26,-2.2 28,-2.3 -2,-0.4 29,-0.5 -0.694 20.5 179.4-103.6 154.5 -12.7 57.2 27.5 99 115 A I E -cd 20 127A 0 -80,-2.0 -78,-2.1 -2,-0.3 2,-0.3 -0.960 9.6-170.2-144.2 154.6 -10.3 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 -0.927 9.8 173.1-146.0 167.9 -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 -0.983 4.9-172.6-168.2 164.6 -3.9 58.0 21.9 102 118 A G E -cd 23 130A 0 27,-1.7 29,-2.5 -2,-0.3 2,-0.4 -0.975 14.1-142.2-164.0 154.0 -0.4 56.8 21.1 103 119 A Y E > - d 0 131A 17 -80,-1.9 3,-2.3 -2,-0.3 29,-0.2 -0.981 65.3 -41.4-125.2 131.1 2.7 57.8 19.2 104 120 A S T >> S+ 0 0 9 27,-2.6 4,-1.7 -2,-0.4 3,-1.1 -0.283 139.2 8.7 57.8-121.2 5.0 55.6 17.2 105 121 A Q H 3> S+ 0 0 0 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.880 133.3 57.9 -56.5 -35.4 5.4 52.3 19.2 106 122 A G H <> S+ 0 0 0 -3,-2.3 4,-2.4 -82,-0.3 -1,-0.3 0.773 101.2 54.5 -64.1 -28.9 2.7 53.7 21.5 107 123 A A H <> S+ 0 0 0 -3,-1.1 4,-2.4 24,-0.2 -1,-0.2 0.889 109.7 46.3 -72.0 -39.4 0.4 53.9 18.5 108 124 A A H X S+ 0 0 1 -4,-1.7 4,-2.7 2,-0.2 -2,-0.2 0.902 113.2 50.8 -66.6 -40.8 0.9 50.2 17.7 109 125 A L H X S+ 0 0 0 -4,-2.5 4,-2.7 -36,-0.2 5,-0.2 0.922 110.0 48.9 -61.6 -45.4 0.4 49.5 21.4 110 126 A A H X S+ 0 0 0 -4,-2.4 4,-2.5 1,-0.2 5,-0.2 0.944 113.2 47.9 -61.7 -43.7 -2.9 51.5 21.5 111 127 A A H X S+ 0 0 3 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.907 113.5 46.7 -63.6 -44.2 -4.1 49.6 18.4 112 128 A A H X S+ 0 0 4 -4,-2.7 4,-1.9 2,-0.2 -1,-0.2 0.923 114.0 47.5 -64.7 -44.9 -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 0.913 112.4 48.7 -62.5 -45.0 -4.8 46.9 23.1 114 130 A I H < S+ 0 0 0 -4,-2.5 -1,-0.2 -5,-0.2 3,-0.2 0.890 109.5 53.3 -64.8 -37.5 -8.0 48.2 21.6 115 131 A E H < S+ 0 0 68 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.909 114.2 41.9 -63.9 -40.8 -8.2 45.2 19.3 116 132 A D H < S+ 0 0 74 -4,-1.9 -1,-0.2 -5,-0.1 -2,-0.2 0.627 92.2 112.8 -80.9 -18.1 -7.9 42.9 22.3 117 133 A L S < S- 0 0 4 -4,-1.4 2,-0.1 -3,-0.2 -3,-0.0 -0.201 81.1 -98.2 -58.4 147.3 -10.2 44.8 24.6 118 134 A D >> - 0 0 93 1,-0.1 4,-2.5 4,-0.0 3,-1.3 -0.464 37.2-124.5 -60.9 135.4 -13.6 43.5 25.7 119 135 A S H 3> S+ 0 0 61 1,-0.3 4,-2.8 2,-0.2 -1,-0.1 0.824 106.7 63.0 -58.0 -33.4 -16.0 45.1 23.4 120 136 A A H 34 S+ 0 0 58 1,-0.2 -1,-0.3 2,-0.2 4,-0.1 0.836 113.4 36.1 -60.7 -31.7 -18.1 46.6 26.2 121 137 A I H X4 S+ 0 0 9 -3,-1.3 3,-1.9 2,-0.2 4,-0.3 0.872 114.0 55.3 -85.8 -44.6 -15.1 48.7 27.3 122 138 A R H >< S+ 0 0 27 -4,-2.5 3,-2.0 1,-0.3 -2,-0.2 0.896 101.5 60.8 -54.0 -40.8 -13.8 49.3 23.7 123 139 A D T 3< S+ 0 0 100 -4,-2.8 -1,-0.3 1,-0.3 -2,-0.2 0.601 95.1 62.8 -64.5 -13.2 -17.2 50.8 22.9 124 140 A K T < S+ 0 0 60 -3,-1.9 -26,-2.2 -5,-0.1 2,-1.1 0.496 76.3 98.6 -88.3 -8.5 -16.6 53.4 25.6 125 141 A I E < -d 98 0A 0 -3,-2.0 -26,-0.2 -4,-0.3 3,-0.1 -0.719 55.0-171.4 -84.5 101.3 -13.6 54.9 23.8 126 142 A A E - 0 0 4 -28,-2.3 2,-0.3 -2,-1.1 -27,-0.2 0.700 65.2 -3.7 -66.2 -23.8 -15.2 57.9 22.0 127 143 A G E -d 99 0A 0 -29,-0.5 -27,-1.9 -3,-0.1 2,-0.4 -0.951 57.1-159.3-169.1 147.2 -12.1 58.7 19.9 128 144 A T E -de 100 151A 0 22,-2.5 24,-2.0 -2,-0.3 2,-0.4 -1.000 6.8-158.1-136.1 136.1 -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 -0.950 7.0-170.0-116.4 133.4 -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 -0.987 2.7-164.6-124.9 126.7 -2.5 57.8 16.5 131 147 A F E S-de 103 154A 0 -29,-2.5 -27,-2.6 -2,-0.4 -24,-0.2 -0.937 76.6 -2.7-111.2 137.0 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 0.931 85.9-154.2 48.9 50.6 3.3 58.1 13.3 133 149 A Y > - 0 0 0 21,-0.4 3,-1.9 -3,-0.3 4,-0.3 -0.440 10.1-158.3 -62.4 106.1 1.3 54.9 13.3 134 150 A T T 3 S+ 0 0 5 -30,-0.6 4,-0.2 -2,-0.6 -1,-0.2 0.635 92.2 44.8 -63.1 -20.3 3.8 52.0 12.8 135 151 A K T 3> S+ 0 0 45 1,-0.1 4,-2.6 2,-0.1 6,-0.3 0.045 78.2 117.7-110.4 23.8 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 0.939 81.4 36.6 -56.7 -49.8 -0.6 52.2 9.3 137 153 A L T >45S+ 0 0 78 24,-0.3 3,-1.6 -4,-0.3 -1,-0.2 0.964 117.4 51.1 -69.1 -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 0.835 118.9 37.0 -56.8 -38.6 -0.5 46.8 7.5 139 155 A N T ><5S- 0 0 53 -4,-2.6 3,-1.5 3,-0.1 -1,-0.3 0.241 109.9-119.9 -98.7 9.6 -3.8 47.8 9.1 140 156 A R T < 5S- 0 0 183 -3,-1.6 -3,-0.2 1,-0.3 -4,-0.1 0.853 71.3 -56.1 54.0 39.3 -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 -0.983 47.1-106.7-110.6 121.8 -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 -0.281 99.9 6.9 -52.7 134.4 -8.9 46.4 14.2 145 161 A N T 3 S+ 0 0 109 1,-0.2 -23,-0.0 -29,-0.0 -3,-0.0 0.591 109.5 105.0 70.5 13.6 -12.5 46.1 15.6 146 162 A Y S < S- 0 0 3 -3,-1.9 -3,-0.5 -23,-0.0 -1,-0.2 -0.982 76.6-102.6-129.2 135.4 -12.8 49.8 16.1 147 163 A P > - 0 0 47 0, 0.0 3,-1.1 0, 0.0 4,-0.2 -0.252 15.4-136.6 -60.8 142.2 -14.8 52.3 13.9 148 164 A A G > S+ 0 0 50 1,-0.3 3,-1.3 2,-0.2 -2,-0.0 0.814 102.9 61.7 -63.8 -33.7 -13.1 54.5 11.4 149 165 A D G 3 S+ 0 0 103 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.715 105.1 47.4 -68.5 -19.5 -15.2 57.5 12.4 150 166 A R G < S+ 0 0 66 -3,-1.1 -22,-2.5 -23,-0.1 2,-0.4 0.336 101.9 83.2 -99.8 4.5 -13.7 57.4 15.9 151 167 A T E < -e 128 0A 18 -3,-1.3 2,-0.4 -24,-0.2 -22,-0.2 -0.885 51.4-177.0-113.3 138.6 -10.2 57.1 14.7 152 168 A K E -e 129 0A 77 -24,-2.0 -22,-2.4 -2,-0.4 2,-0.4 -0.961 8.2-165.8-134.2 119.1 -7.8 59.8 13.5 153 169 A V E -e 130 0A 42 -2,-0.4 2,-0.6 -24,-0.2 -22,-0.2 -0.874 7.3-161.4-106.9 133.5 -4.4 58.9 12.2 154 170 A F E +e 131 0A 17 -24,-3.0 -22,-2.6 -2,-0.4 2,-0.4 -0.961 23.2 162.0-112.9 105.7 -1.6 61.6 11.8 155 171 A b - 0 0 47 -2,-0.6 2,-0.1 -24,-0.2 3,-0.1 -0.948 27.1-144.1-131.5 107.9 0.9 60.1 9.3 156 172 A K > - 0 0 70 -2,-0.4 3,-2.3 15,-0.2 6,-0.2 -0.437 26.2-100.5 -73.2 146.8 3.3 62.7 7.7 157 173 A T T 3 S+ 0 0 144 1,-0.3 -1,-0.1 -2,-0.1 3,-0.1 -0.438 114.6 25.1 -63.2 129.6 4.5 62.5 4.1 158 174 A G T 3 S+ 0 0 43 1,-0.2 2,-1.3 -2,-0.1 -1,-0.3 0.373 83.9 127.2 95.3 -10.5 8.0 61.0 4.4 159 175 A D X - 0 0 3 -3,-2.3 3,-1.8 12,-0.2 4,-0.3 -0.746 45.5-163.1 -83.4 99.6 7.4 59.3 7.7 160 176 A L G > >S+ 0 0 64 -2,-1.3 5,-2.0 1,-0.3 3,-1.2 0.716 79.7 68.4 -57.7 -25.6 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 0.758 96.5 55.7 -69.5 -19.6 6.9 54.0 9.6 162 178 A b G < 5S+ 0 0 11 -3,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.578 104.8 55.3 -84.6 -7.3 3.5 54.9 8.0 163 179 A T G < 5S- 0 0 96 -3,-1.2 -1,-0.2 -4,-0.3 -2,-0.2 0.099 129.4 -86.6-115.4 22.1 4.6 53.2 4.9 164 180 A G T < 5S+ 0 0 37 -3,-0.7 2,-0.2 1,-0.3 -3,-0.2 0.561 93.1 109.8 88.1 9.2 5.5 49.8 6.2 165 181 A S < - 0 0 37 -5,-2.0 -1,-0.3 2,-0.1 -2,-0.1 -0.597 60.6-144.8-110.2 168.6 9.1 50.4 7.2 166 182 A L + 0 0 90 -2,-0.2 2,-0.3 -3,-0.1 -5,-0.1 0.197 60.4 123.3-115.5 13.7 10.8 50.7 10.7 167 183 A I - 0 0 102 -7,-0.1 2,-0.7 1,-0.0 -6,-0.3 -0.563 57.6-138.2 -78.2 135.4 13.2 53.4 9.6 168 184 A V + 0 0 84 -2,-0.3 2,-0.2 -8,-0.1 -9,-0.1 -0.871 30.6 171.5 -98.7 111.4 13.1 56.6 11.6 169 185 A A > - 0 0 29 -2,-0.7 3,-2.0 -11,-0.1 4,-0.4 -0.738 48.5 -90.4-113.1 168.2 13.4 59.7 9.4 170 186 A A G > S+ 0 0 79 1,-0.3 3,-1.9 -2,-0.2 -11,-0.1 0.808 119.7 61.7 -49.1 -42.8 12.9 63.4 10.3 171 187 A P G > S+ 0 0 37 0, 0.0 3,-1.5 0, 0.0 -1,-0.3 0.781 92.8 67.5 -59.5 -22.5 9.2 63.6 9.5 172 188 A H G < S+ 0 0 5 -3,-2.0 3,-0.3 1,-0.3 -2,-0.2 0.730 101.0 48.4 -67.5 -21.7 8.6 61.0 12.3 173 189 A L G < S+ 0 0 122 -3,-1.9 3,-0.3 -4,-0.4 -1,-0.3 0.203 92.4 84.3-102.9 17.8 9.7 63.6 14.9 174 190 A A < + 0 0 42 -3,-1.5 4,-0.3 1,-0.2 -1,-0.2 0.064 49.7 105.3-112.3 29.4 7.5 66.4 13.5 175 191 A Y > + 0 0 1 -3,-0.3 4,-2.3 1,-0.2 5,-0.2 0.473 46.1 104.6 -89.5 3.0 4.2 65.8 15.2 176 192 A G H > S+ 0 0 20 -3,-0.3 4,-1.4 1,-0.2 -1,-0.2 0.889 81.2 45.8 -47.4 -56.6 4.4 68.7 17.6 177 193 A P H > S+ 0 0 75 0, 0.0 4,-1.3 0, 0.0 -1,-0.2 0.883 111.6 53.4 -58.0 -39.3 1.9 71.0 15.8 178 194 A D H 4>S+ 0 0 26 -4,-0.3 5,-2.6 1,-0.2 3,-0.3 0.893 107.9 49.9 -62.7 -40.5 -0.5 68.1 15.4 179 195 A A H <5S+ 0 0 0 -4,-2.3 -1,-0.2 1,-0.2 -3,-0.1 0.758 111.0 50.7 -69.4 -25.7 -0.4 67.4 19.1 180 196 A R H <5S+ 0 0 144 -4,-1.4 -1,-0.2 -5,-0.2 -2,-0.2 0.699 129.8 1.8 -84.6 -21.7 -1.1 71.1 19.9 181 197 A G T X5S+ 0 0 28 -4,-1.3 4,-2.3 -3,-0.3 5,-0.2 0.583 124.9 34.3-130.4 -78.6 -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 0.826 113.8 56.2 -58.8 -33.7 -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 0.896 114.6 59.1 -64.9 -31.1 -7.0 67.5 20.9 185 201 A E H X S+ 0 0 124 -4,-2.3 4,-2.3 1,-0.2 -2,-0.2 0.942 108.4 45.4 -58.0 -45.1 -9.5 69.2 18.7 186 202 A F H X S+ 0 0 26 -4,-2.4 4,-2.6 2,-0.2 5,-0.2 0.940 113.4 48.8 -63.4 -47.7 -10.6 65.8 17.4 187 203 A L H X S+ 0 0 0 -4,-2.4 4,-2.0 1,-0.2 -2,-0.2 0.919 112.3 48.3 -60.7 -44.2 -10.7 64.2 20.9 188 204 A I H X S+ 0 0 24 -4,-3.0 4,-2.7 1,-0.2 -1,-0.2 0.920 111.8 49.8 -62.3 -44.4 -12.8 67.1 22.3 189 205 A E H X S+ 0 0 111 -4,-2.3 4,-2.2 -5,-0.3 -1,-0.2 0.928 111.0 49.0 -61.2 -44.3 -15.2 66.9 19.4 190 206 A K H X S+ 0 0 41 -4,-2.6 4,-0.9 2,-0.2 -1,-0.2 0.838 111.7 48.9 -65.9 -34.8 -15.6 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 0.926 112.9 47.3 -69.4 -45.4 -16.3 63.5 23.5 192 208 A R H 3X S+ 0 0 108 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.832 101.5 66.1 -66.5 -29.0 -18.8 66.3 23.0 193 209 A A H 3< S+ 0 0 78 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.887 117.2 25.6 -59.4 -37.3 -20.6 64.2 20.2 194 210 A V H << S+ 0 0 85 -4,-0.9 -2,-0.2 -3,-0.5 -1,-0.2 0.752 129.1 40.6 -99.9 -26.9 -21.6 61.7 22.9 195 211 A R H < S- 0 0 100 -4,-2.7 2,-0.3 1,-0.3 -3,-0.2 0.636 91.1-145.5 -96.6 -13.1 -21.6 63.7 26.1 196 212 A G < 0 0 41 -4,-2.2 -1,-0.3 -5,-0.3 -2,-0.1 -0.667 360.0 360.0 82.1-138.2 -23.2 66.8 24.8 197 213 A S 0 0 155 -2,-0.3 -1,-0.0 -3,-0.1 -4,-0.0 0.300 360.0 360.0-148.5 360.0 -21.8 69.9 26.5