==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 01-DEC-03 1USW . COMPND 2 MOLECULE: FERULOYL ESTERASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR J.HERMOSO,J.SANZ-APARICIO,R.MOLINA,C.FAULDS . 260 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10913.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 182 70.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 25 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 34 13.1 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 2 0.8 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 . 20 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 11.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 64 24.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.9 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 1 1 0 1 1 0 1 0 1 1 0 0 1 0 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 1 2 1 0 1 1 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 . 2 0 0 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 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 1 A A 0 0 52 0, 0.0 227,-0.9 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 -10.0 24.0 -8.5 4.7 2 2 A S E +A 227 0A 62 225,-0.2 2,-0.3 231,-0.0 225,-0.2 -0.852 360.0 156.2-166.4 129.9 21.6 -11.0 3.0 3 3 A T E -A 226 0A 80 223,-0.9 223,-2.9 -2,-0.3 2,-0.4 -0.982 34.0-125.0-145.1 146.8 20.3 -14.6 3.1 4 4 A Q E +A 225 0A 114 -2,-0.3 221,-0.2 221,-0.2 219,-0.1 -0.770 65.1 30.6-100.8 140.9 17.1 -16.1 1.8 5 5 A G - 0 0 31 219,-1.6 2,-0.3 -2,-0.4 217,-0.2 0.480 51.8-152.4 92.4 131.9 14.6 -18.0 3.9 6 6 A I - 0 0 21 215,-2.1 217,-0.1 1,-0.1 5,-0.0 -0.937 34.1 -84.9-134.4 155.8 13.4 -18.0 7.5 7 7 A S > - 0 0 71 -2,-0.3 4,-2.4 1,-0.1 5,-0.1 -0.072 35.8-120.3 -55.1 159.5 11.8 -20.7 9.8 8 8 A E H > S+ 0 0 111 2,-0.2 4,-3.2 1,-0.2 5,-0.2 0.956 113.1 53.3 -67.9 -51.2 8.1 -21.3 9.7 9 9 A D H > S+ 0 0 138 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.915 111.7 47.1 -48.0 -49.7 7.6 -20.4 13.4 10 10 A L H > S+ 0 0 43 1,-0.2 4,-2.1 2,-0.2 3,-0.3 0.947 112.2 48.5 -60.3 -49.7 9.4 -17.1 12.7 11 11 A Y H X S+ 0 0 26 -4,-2.4 4,-2.6 1,-0.2 -2,-0.2 0.868 110.5 52.8 -57.6 -39.2 7.4 -16.4 9.6 12 12 A N H X S+ 0 0 85 -4,-3.2 4,-1.9 2,-0.2 -1,-0.2 0.841 106.5 51.3 -67.7 -34.6 4.1 -17.2 11.4 13 13 A R H X S+ 0 0 40 -4,-1.9 4,-2.5 -3,-0.3 5,-0.3 0.915 111.4 49.4 -67.5 -41.1 5.0 -14.7 14.2 14 14 A L H X S+ 0 0 1 -4,-2.1 4,-1.8 2,-0.2 -2,-0.2 0.938 113.7 43.7 -61.8 -48.4 5.6 -12.1 11.6 15 15 A V H X S+ 0 0 34 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.863 112.3 58.2 -65.0 -31.2 2.3 -12.8 9.8 16 16 A E H X S+ 0 0 58 -4,-1.9 4,-0.5 -5,-0.2 3,-0.2 0.912 111.3 36.4 -66.1 -46.1 0.8 -12.9 13.3 17 17 A M H X S+ 0 0 0 -4,-2.5 4,-1.8 1,-0.2 -1,-0.2 0.709 110.1 63.6 -81.0 -19.4 1.8 -9.4 14.4 18 18 A A H X S+ 0 0 1 -4,-1.8 4,-1.4 -5,-0.3 -1,-0.2 0.782 100.5 54.7 -70.6 -25.1 1.2 -8.1 10.9 19 19 A T H X S+ 0 0 20 -4,-1.0 4,-1.3 -3,-0.2 -1,-0.2 0.743 106.3 50.0 -77.9 -26.3 -2.4 -9.1 11.5 20 20 A I H X S+ 0 0 1 -4,-0.5 4,-0.9 2,-0.2 -2,-0.2 0.869 107.7 53.1 -80.7 -36.6 -2.6 -7.0 14.6 21 21 A S H < S+ 0 0 1 -4,-1.8 3,-0.4 1,-0.2 4,-0.4 0.916 114.4 40.4 -64.4 -45.3 -1.2 -3.8 13.0 22 22 A Q H >< S+ 0 0 2 -4,-1.4 3,-1.7 1,-0.2 4,-0.5 0.877 108.3 61.7 -70.7 -38.5 -3.7 -3.9 10.1 23 23 A A H ><>S+ 0 0 0 -4,-1.3 5,-2.4 1,-0.3 6,-0.9 0.752 92.9 68.5 -58.8 -23.7 -6.6 -4.9 12.5 24 24 A A T 3<5S+ 0 0 1 -4,-0.9 -1,-0.3 -3,-0.4 -2,-0.2 0.765 84.6 66.8 -68.4 -26.9 -5.9 -1.6 14.3 25 25 A Y T < 5S+ 0 0 49 -3,-1.7 -1,-0.2 -4,-0.4 -2,-0.2 0.744 116.9 27.7 -65.3 -23.0 -7.2 0.5 11.3 26 26 A A T < 5S- 0 0 29 -3,-0.9 -3,-0.1 -4,-0.5 231,-0.1 0.258 128.5 -65.0-105.6-126.5 -10.6 -1.1 12.1 27 27 A D T 5S- 0 0 130 -2,-0.0 -3,-0.2 0, 0.0 -4,-0.1 -0.261 86.8 -69.7-127.7 53.1 -11.3 -2.1 15.7 28 28 A L S > - 0 0 41 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 -0.159 41.7-137.6 -48.7 134.2 -6.2 -14.1 17.6 33 33 A S T 3 S+ 0 0 124 1,-0.2 -2,-0.0 -3,-0.1 -3,-0.0 0.504 95.6 75.7 -73.9 -3.9 -8.9 -15.2 20.2 34 34 A T T 3 S+ 0 0 55 21,-0.1 22,-0.7 2,-0.0 2,-0.3 0.733 84.6 79.5 -78.8 -21.8 -6.1 -16.0 22.7 35 35 A I E < S-B 55 0A 14 -3,-1.2 2,-0.5 20,-0.2 20,-0.2 -0.703 72.6-140.5 -95.6 141.9 -5.6 -12.3 23.4 36 36 A I E -B 54 0A 76 18,-3.0 18,-1.5 -2,-0.3 2,-0.3 -0.826 21.6-123.8 -97.6 127.8 -7.7 -10.1 25.6 37 37 A K E -B 53 0A 118 -2,-0.5 16,-0.2 16,-0.2 3,-0.1 -0.549 34.3-174.6 -74.2 131.4 -8.4 -6.5 24.4 38 38 A G E - 0 0 15 14,-2.0 2,-0.1 -2,-0.3 15,-0.1 0.050 37.6 -30.1-103.4-146.2 -7.3 -3.9 27.0 39 39 A E E - 0 0 95 75,-0.1 13,-0.8 12,-0.1 -1,-0.2 -0.416 60.5-113.6 -78.3 148.8 -7.6 -0.1 27.2 40 40 A K E -B 51 0A 115 11,-0.2 2,-0.6 -2,-0.1 11,-0.3 -0.502 21.2-137.5 -77.2 144.9 -7.7 2.2 24.2 41 41 A I E +B 50 0A 0 9,-2.8 9,-2.1 -2,-0.2 2,-0.3 -0.931 38.4 158.2-107.2 120.5 -4.9 4.6 23.6 42 42 A Y E +B 49 0A 92 -2,-0.6 2,-0.3 7,-0.2 7,-0.2 -0.997 30.5 165.7-152.2 151.1 -6.0 8.0 22.6 43 43 A N E >>> -B 48 0A 50 5,-0.7 4,-1.6 -2,-0.3 5,-1.0 -0.882 22.5-154.0-156.5 121.9 -5.3 11.8 22.3 44 44 A A T 345S+ 0 0 64 -2,-0.3 5,-0.0 1,-0.2 -1,-0.0 0.624 87.6 66.7 -79.9 -13.9 -7.6 13.8 20.1 45 45 A Q T 345S+ 0 0 164 1,-0.1 -1,-0.2 61,-0.1 61,-0.0 0.651 122.3 17.3 -80.5 -14.7 -5.1 16.6 19.3 46 46 A T T <45S- 0 0 9 -3,-0.6 -2,-0.2 2,-0.1 -1,-0.1 0.481 97.6-130.6-126.2 -19.8 -3.0 14.2 17.3 47 47 A D T <5 + 0 0 23 -4,-1.6 2,-0.5 1,-0.2 -3,-0.2 0.883 42.0 169.2 64.2 40.6 -5.5 11.4 16.8 48 48 A I E < -B 43 0A 4 -5,-1.0 -5,-0.7 55,-0.1 2,-0.4 -0.730 12.6-169.2 -82.5 128.9 -3.1 8.7 18.0 49 49 A N E +B 42 0A 19 -2,-0.5 17,-3.0 17,-0.4 2,-0.3 -0.985 17.3 144.7-125.0 129.2 -5.0 5.5 18.4 50 50 A G E -BC 41 65A 0 -9,-2.1 -9,-2.8 -2,-0.4 2,-0.3 -0.854 27.5-141.1-147.8-176.9 -3.6 2.4 20.1 51 51 A W E -BC 40 64A 18 13,-1.3 13,-1.6 -11,-0.3 2,-0.5 -0.960 10.7-136.8-148.6 163.3 -4.4 -0.5 22.3 52 52 A I E + C 0 63A 1 -13,-0.8 -14,-2.0 -2,-0.3 2,-0.3 -0.997 30.2 178.1-124.2 122.1 -3.1 -2.7 25.2 53 53 A L E -BC 37 62A 1 9,-3.1 9,-2.2 -2,-0.5 2,-0.4 -0.824 12.6-160.1-121.5 161.4 -3.6 -6.4 24.8 54 54 A R E -BC 36 61A 38 -18,-1.5 -18,-3.0 -2,-0.3 2,-0.6 -0.997 8.1-153.2-143.2 137.7 -2.5 -9.3 26.9 55 55 A D E >> -BC 35 60A 5 5,-2.3 4,-2.3 -2,-0.4 5,-1.1 -0.931 10.0-178.5-113.5 106.3 -2.2 -13.0 26.0 56 56 A D T 45S+ 0 0 58 -22,-0.7 -1,-0.1 -2,-0.6 -21,-0.1 0.287 88.5 50.4 -85.3 11.6 -2.7 -15.2 29.0 57 57 A T T 45S+ 0 0 104 -23,-0.2 -1,-0.2 3,-0.1 -22,-0.1 0.498 120.9 31.3-117.9 -19.7 -2.0 -18.2 26.8 58 58 A S T 45S- 0 0 57 -3,-0.2 -2,-0.2 -24,-0.2 -23,-0.0 0.603 103.1-125.8-112.2 -23.7 1.2 -16.8 25.3 59 59 A K T <5 + 0 0 107 -4,-2.3 67,-1.3 1,-0.2 2,-0.3 0.891 63.3 114.3 77.5 46.8 2.4 -14.8 28.3 60 60 A E E < -Cd 55 126A 13 -5,-1.1 -5,-2.3 65,-0.2 2,-0.5 -0.983 58.6-133.2-146.5 156.4 3.0 -11.3 26.8 61 61 A I E -Cd 54 127A 1 65,-2.7 67,-2.6 -2,-0.3 2,-0.5 -0.949 29.0-162.2-108.7 123.6 1.8 -7.7 26.9 62 62 A I E -Cd 53 128A 2 -9,-2.2 -9,-3.1 -2,-0.5 2,-0.5 -0.924 10.9-164.2-116.0 128.4 1.2 -6.2 23.5 63 63 A T E -Cd 52 129A 3 65,-2.4 67,-2.3 -2,-0.5 2,-0.5 -0.932 12.6-167.1-108.1 125.5 0.9 -2.5 22.5 64 64 A V E -Cd 51 130A 0 -13,-1.6 -13,-1.3 -2,-0.5 2,-0.5 -0.955 5.4-161.0-120.4 125.3 -0.5 -1.8 19.0 65 65 A F E -Cd 50 131A 1 65,-1.5 67,-0.8 -2,-0.5 2,-0.2 -0.856 16.1-134.4-105.0 134.0 -0.5 1.5 17.3 66 66 A R - 0 0 39 -17,-3.0 -17,-0.4 -2,-0.5 3,-0.1 -0.596 24.8-131.8 -81.0 145.2 -2.8 2.3 14.4 67 67 A G - 0 0 0 -46,-0.3 2,-0.3 -2,-0.2 -18,-0.2 0.204 53.4 -35.8 -77.3-154.8 -1.1 4.0 11.4 68 68 A T + 0 0 36 1,-0.1 -1,-0.2 64,-0.1 3,-0.1 -0.524 64.5 148.4 -71.9 125.2 -2.2 7.0 9.5 69 69 A G + 0 0 50 -2,-0.3 2,-0.3 -22,-0.2 -1,-0.1 0.120 59.9 35.9-144.2 19.2 -6.0 7.3 9.3 70 70 A S S > S- 0 0 39 1,-0.1 4,-1.3 -23,-0.0 -1,-0.1 -0.977 82.4-103.9-163.9 168.0 -6.7 11.0 9.3 71 71 A D H > S+ 0 0 109 -2,-0.3 4,-1.4 1,-0.2 5,-0.1 0.786 119.6 59.4 -70.6 -27.8 -5.3 14.3 8.1 72 72 A T H > S+ 0 0 41 2,-0.2 4,-0.7 1,-0.2 -1,-0.2 0.875 106.4 46.4 -67.5 -38.6 -4.2 15.0 11.6 73 73 A N H > S+ 0 0 2 1,-0.2 4,-1.2 2,-0.2 3,-0.4 0.816 108.2 58.6 -71.7 -30.2 -2.0 11.9 11.4 74 74 A L H X S+ 0 0 95 -4,-1.3 4,-1.8 1,-0.2 -2,-0.2 0.822 97.6 58.9 -68.2 -31.2 -0.9 13.1 8.0 75 75 A Q H X S+ 0 0 137 -4,-1.4 4,-0.5 1,-0.2 -1,-0.2 0.780 106.7 48.2 -68.9 -25.9 0.4 16.4 9.6 76 76 A L H < S+ 0 0 17 -4,-0.7 23,-0.3 -3,-0.4 -1,-0.2 0.767 107.7 58.2 -81.9 -27.5 2.7 14.3 11.8 77 77 A D H < S+ 0 0 26 -4,-1.2 -2,-0.2 1,-0.2 22,-0.1 0.932 103.4 47.4 -68.4 -48.2 3.9 12.3 8.7 78 78 A T H < S+ 0 0 99 -4,-1.8 2,-0.7 21,-0.1 -1,-0.2 0.670 84.0 102.1 -71.4 -18.6 5.2 15.1 6.6 79 79 A N < + 0 0 60 -4,-0.5 20,-1.3 1,-0.2 19,-0.3 -0.558 41.1 172.0 -70.8 110.0 7.3 16.8 9.3 80 80 A Y + 0 0 80 -2,-0.7 2,-0.2 18,-0.2 -1,-0.2 0.336 31.0 127.9-101.6 7.9 10.9 15.7 8.7 81 81 A T - 0 0 95 16,-0.1 17,-0.5 1,-0.1 2,-0.2 -0.435 54.7-133.5 -68.6 133.0 12.5 18.0 11.3 82 82 A L E +I 97 0B 46 -2,-0.2 15,-0.2 15,-0.2 -1,-0.1 -0.587 26.8 179.8 -86.6 147.9 14.9 16.3 13.7 83 83 A T E -I 96 0B 44 13,-1.2 13,-1.8 -2,-0.2 0, 0.0 -0.993 37.4 -87.4-150.2 143.5 14.6 17.0 17.4 84 84 A P E -I 95 0B 57 0, 0.0 2,-2.0 0, 0.0 11,-0.2 -0.211 33.3-130.2 -50.6 133.1 16.5 15.8 20.6 85 85 A F > + 0 0 5 9,-1.4 3,-2.4 1,-0.2 6,-0.2 -0.404 41.8 169.1 -83.8 58.3 14.9 12.7 22.0 86 86 A D T 3 + 0 0 125 -2,-2.0 -1,-0.2 1,-0.3 9,-0.0 0.537 61.7 71.1 -50.6 -14.3 14.8 14.4 25.4 87 87 A T T 3 S+ 0 0 33 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.774 101.7 44.6 -77.0 -25.0 12.6 11.8 26.9 88 88 A L X + 0 0 5 -3,-2.4 3,-0.6 1,-0.2 -1,-0.2 -0.779 59.5 174.3-124.0 89.2 15.4 9.3 26.9 89 89 A P T 3 S+ 0 0 102 0, 0.0 4,-0.2 0, 0.0 5,-0.2 0.905 76.1 70.3 -56.3 -45.6 18.8 10.7 28.1 90 90 A Q T 3 S+ 0 0 128 1,-0.1 2,-1.1 2,-0.1 -2,-0.0 0.849 76.4 87.6 -35.4 -54.9 20.5 7.2 28.0 91 91 A b S X S- 0 0 7 -3,-0.6 3,-1.4 -6,-0.2 2,-0.8 -0.360 86.9-137.3 -54.9 92.2 20.3 7.4 24.2 92 92 A N T 3 S- 0 0 134 -2,-1.1 -1,-0.1 1,-0.3 -2,-0.1 -0.439 74.3 -14.9 -67.7 101.5 23.6 9.2 23.6 93 93 A D T 3 S+ 0 0 135 -2,-0.8 74,-0.3 -4,-0.2 -1,-0.3 0.742 94.2 160.4 79.3 30.8 23.2 11.9 21.0 94 94 A b < - 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0 0 47 -3,-0.3 -3,-0.2 -231,-0.1 -1,-0.2 -0.866 67.6 -24.8 165.8 160.1 -9.6 -3.4 6.8 258 258 A a + 0 0 44 -2,-0.3 -3,-0.0 -3,-0.1 -5,-0.0 0.493 46.5 131.5 -16.7 141.1 -10.4 -7.0 7.6 259 259 A T 0 0 111 -229,-0.1 -1,-0.1 -5,-0.0 -6,-0.0 0.011 360.0 360.0-176.3 1.1 -10.3 -10.0 5.3 260 260 A W 0 0 74 -241,-0.1 -2,-0.1 -7,-0.0 -7,-0.0 0.167 360.0 360.0-107.8 360.0 -8.3 -12.2 7.7