==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-SEP-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-NOV-01 1GQ8 . COMPND 2 MOLECULE: PECTINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: DAUCUS CAROTA; . AUTHOR K.JOHANSSON,M.EL-AHMAD,R.FRIEMANN,H.JORNVALL,O.MARKOVIC, . 319 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13120.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 223 69.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 35.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 26 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 37 11.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 5.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 0.6 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 2 9 6 4 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 PARALLEL BRIDGES PER LADDER . 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 1 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 X 0 0 156 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 3.3 24.4 18.2 29.9 2 2 A S - 0 0 102 0, 0.0 2,-0.4 0, 0.0 0, 0.0 -0.986 360.0-141.7-154.9 160.5 26.9 20.2 27.5 3 3 A S + 0 0 80 -2,-0.3 3,-0.2 1,-0.1 0, 0.0 -0.955 26.5 156.5-135.0 113.4 29.9 19.7 25.3 4 4 A T S S+ 0 0 115 -2,-0.4 2,-0.5 1,-0.4 -1,-0.1 0.815 77.4 23.8 -94.6 -86.6 32.8 22.1 25.0 5 5 A V S S- 0 0 39 1,-0.1 -1,-0.4 307,-0.0 57,-0.0 -0.742 113.9 -85.4 -82.8 123.9 35.9 20.3 23.8 6 6 A G - 0 0 48 -2,-0.5 2,-0.5 -3,-0.2 32,-0.4 -0.004 49.1-150.1 -34.5 108.7 34.7 17.1 22.0 7 7 A P - 0 0 56 0, 0.0 32,-0.2 0, 0.0 -1,-0.1 -0.759 18.4-174.6 -91.8 122.7 34.1 14.4 24.7 8 8 A N S S- 0 0 90 30,-2.1 2,-0.3 -2,-0.5 31,-0.2 0.746 71.0 -0.3 -85.2 -25.1 34.5 10.7 23.7 9 9 A V E -a 39 0A 10 29,-1.2 31,-2.3 2,-0.0 2,-0.4 -0.988 63.7-127.0-161.4 158.3 33.4 9.3 27.0 10 10 A V E -a 40 0A 36 -2,-0.3 8,-1.8 29,-0.2 9,-1.5 -0.956 13.2-163.9-120.4 129.5 32.1 10.2 30.5 11 11 A V E +ab 41 19A 0 29,-3.1 31,-2.7 -2,-0.4 2,-0.3 -0.917 15.5 170.5-108.9 131.8 33.4 9.0 33.9 12 12 A A > - 0 0 0 7,-2.3 3,-1.7 -2,-0.4 5,-0.4 -0.915 31.1-156.6-148.9 120.5 31.3 9.4 37.1 13 13 A A T 3 S+ 0 0 38 -2,-0.3 -1,-0.1 29,-0.3 31,-0.1 0.767 96.8 61.0 -62.3 -27.1 31.8 8.1 40.6 14 14 A D T 3 S- 0 0 121 29,-0.3 -1,-0.3 1,-0.0 6,-0.1 0.440 114.7-113.1 -82.7 2.5 28.0 8.4 41.3 15 15 A G S < S+ 0 0 49 -3,-1.7 -2,-0.1 4,-0.1 5,-0.1 0.503 86.1 114.5 82.7 6.0 27.2 6.0 38.5 16 16 A S + 0 0 73 3,-0.1 -3,-0.1 4,-0.1 2,-0.1 0.449 68.4 59.8 -88.2 -0.2 25.4 8.4 36.2 17 17 A G S S- 0 0 29 -5,-0.4 -6,-0.2 2,-0.1 3,-0.1 -0.128 101.0 -82.3-108.9-155.1 28.0 8.2 33.4 18 18 A D S S+ 0 0 103 -8,-1.8 2,-0.3 1,-0.2 -7,-0.2 0.852 107.3 9.9 -82.1 -38.3 29.6 5.5 31.1 19 19 A Y B -b 11 0A 96 -9,-1.5 -7,-2.3 1,-0.1 -1,-0.2 -0.968 61.0-137.4-140.6 155.0 32.2 4.1 33.6 20 20 A K S S+ 0 0 132 -2,-0.3 2,-0.3 -9,-0.2 -9,-0.1 0.713 83.4 50.5 -86.6 -22.7 32.8 4.5 37.3 21 21 A T S > S- 0 0 48 1,-0.1 4,-0.9 25,-0.0 3,-0.2 -0.843 71.5-132.2-119.9 157.0 36.6 4.8 37.2 22 22 A V H > S+ 0 0 0 -2,-0.3 4,-1.6 1,-0.2 3,-0.3 0.867 106.2 62.1 -69.7 -36.4 39.2 6.9 35.3 23 23 A S H > S+ 0 0 46 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.849 98.1 56.7 -59.4 -35.4 41.3 3.7 34.5 24 24 A E H > S+ 0 0 80 1,-0.2 4,-1.3 2,-0.2 -1,-0.2 0.904 105.3 51.1 -63.2 -41.0 38.3 2.2 32.6 25 25 A A H X S+ 0 0 0 -4,-0.9 4,-0.8 -3,-0.3 -1,-0.2 0.865 108.6 50.3 -65.2 -38.2 38.2 5.3 30.3 26 26 A V H >< S+ 0 0 7 -4,-1.6 3,-0.6 1,-0.2 -1,-0.2 0.891 108.1 54.2 -67.8 -37.3 41.9 5.1 29.5 27 27 A A H 3< S+ 0 0 75 -4,-1.8 -1,-0.2 1,-0.2 -2,-0.2 0.812 104.4 55.6 -65.9 -29.3 41.6 1.4 28.6 28 28 A A H 3< S+ 0 0 46 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.713 84.8 100.0 -76.8 -22.2 38.8 2.2 26.1 29 29 A A S << S- 0 0 3 -4,-0.8 2,-0.0 -3,-0.6 30,-0.0 -0.456 76.4-120.2 -69.7 133.1 40.9 4.7 24.1 30 30 A P - 0 0 76 0, 0.0 3,-0.4 0, 0.0 27,-0.2 -0.343 27.5-112.4 -72.1 154.5 42.4 3.3 20.9 31 31 A E S S+ 0 0 109 1,-0.2 25,-0.2 25,-0.1 24,-0.1 -0.419 88.1 19.0 -85.2 160.6 46.2 3.2 20.3 32 32 A D S S+ 0 0 105 23,-2.0 2,-0.3 1,-0.2 -1,-0.2 0.812 81.3 171.6 51.8 40.3 48.2 5.3 17.7 33 33 A S - 0 0 31 -3,-0.4 -1,-0.2 22,-0.3 4,-0.1 -0.616 32.4-160.1 -86.2 137.8 45.5 7.9 17.2 34 34 A K S S+ 0 0 195 -2,-0.3 2,-0.3 2,-0.1 -1,-0.1 0.612 77.3 61.8 -86.9 -15.2 46.1 11.0 15.2 35 35 A T S S- 0 0 89 22,-0.1 2,-0.2 1,-0.0 -2,-0.1 -0.740 94.9 -93.7-110.1 161.3 43.1 12.8 16.7 36 36 A R - 0 0 80 -2,-0.3 2,-0.6 23,-0.1 23,-0.2 -0.489 26.1-152.5 -77.8 140.1 42.4 13.7 20.4 37 37 A Y E - c 0 59A 26 21,-2.0 23,-2.3 -2,-0.2 2,-0.4 -0.961 16.3-155.8-114.0 113.8 40.4 11.4 22.7 38 38 A V E - c 0 60A 3 -2,-0.6 -30,-2.1 -32,-0.4 -29,-1.2 -0.797 8.6-164.0-100.6 129.6 38.7 13.4 25.5 39 39 A I E -ac 9 61A 0 21,-2.8 23,-2.9 -2,-0.4 2,-0.5 -0.931 8.3-154.1-111.5 113.0 37.6 12.0 28.9 40 40 A R E -ac 10 62A 45 -31,-2.3 -29,-3.1 -2,-0.6 2,-0.6 -0.769 9.9-163.8 -87.6 129.4 35.2 14.0 30.9 41 41 A I E -ac 11 63A 0 21,-2.3 23,-1.0 -2,-0.5 -29,-0.2 -0.938 8.3-147.4-118.5 112.0 35.5 13.3 34.7 42 42 A K - 0 0 46 -31,-2.7 -29,-0.3 -2,-0.6 23,-0.1 -0.239 38.1 -66.9 -74.7 163.1 32.6 14.4 36.9 43 43 A A S S+ 0 0 55 26,-0.1 -29,-0.3 -31,-0.1 -30,-0.3 -0.127 85.1 81.7 -51.0 137.5 32.8 15.6 40.5 44 44 A G E S-d 69 0A 23 24,-2.2 26,-2.3 -3,-0.1 2,-0.5 -0.883 75.9 -75.6 151.7 178.3 33.9 13.1 43.2 45 45 A V E -d 70 0A 81 -2,-0.3 2,-0.6 24,-0.2 26,-0.2 -0.950 35.5-161.7-112.5 125.0 36.9 11.3 44.8 46 46 A Y E -d 71 0A 7 24,-3.3 26,-2.4 -2,-0.5 2,-1.3 -0.891 4.1-161.6-113.0 106.2 38.6 8.5 42.9 47 47 A R E +d 72 0A 206 -2,-0.6 2,-0.3 24,-0.2 26,-0.2 -0.678 51.3 99.0 -86.5 90.0 40.8 6.1 44.9 48 48 A E - 0 0 29 -2,-1.3 2,-0.5 24,-1.0 -2,-0.1 -0.982 69.0-116.9-165.9 157.4 43.0 4.5 42.2 49 49 A N - 0 0 76 -2,-0.3 2,-0.4 40,-0.0 40,-0.2 -0.890 36.2-156.4 -99.9 134.4 46.5 4.7 40.5 50 50 A V E -s 89 0B 6 38,-2.4 40,-2.3 -2,-0.5 2,-0.4 -0.933 10.3-168.1-119.2 139.1 46.2 5.6 36.8 51 51 A D E -s 90 0B 87 -2,-0.4 40,-0.2 38,-0.2 38,-0.0 -0.986 10.0-170.1-127.2 132.2 48.7 4.8 34.0 52 52 A V E -s 91 0B 0 38,-2.4 40,-2.5 -2,-0.4 41,-1.8 -0.871 28.1-153.9-119.7 91.8 48.7 6.3 30.5 53 53 A P > - 0 0 52 0, 0.0 3,-1.7 0, 0.0 40,-0.2 0.011 28.5 -90.8 -65.3 169.2 51.3 4.2 28.5 54 54 A K T 3 S+ 0 0 150 1,-0.3 40,-0.5 39,-0.1 37,-0.0 0.733 120.8 52.5 -52.3 -32.8 53.4 5.0 25.5 55 55 A K T 3 S+ 0 0 101 1,-0.1 -23,-2.0 38,-0.1 2,-1.2 0.592 89.8 82.4 -84.5 -10.2 51.0 3.7 22.8 56 56 A K < + 0 0 24 -3,-1.7 3,-0.4 -25,-0.2 2,-0.2 -0.739 68.9 176.5 -95.9 88.0 48.0 5.8 24.2 57 57 A K + 0 0 83 -2,-1.2 -24,-0.3 1,-0.2 38,-0.2 -0.600 49.4 18.3 -96.5 154.5 48.8 9.2 22.5 58 58 A N S S+ 0 0 45 36,-2.9 -21,-2.0 -2,-0.2 2,-0.3 0.851 77.1 160.2 58.4 43.4 46.9 12.5 22.5 59 59 A I E -c 37 0A 2 -3,-0.4 38,-2.2 35,-0.2 2,-0.4 -0.753 21.4-160.6 -95.4 140.2 44.7 11.7 25.5 60 60 A M E -ce 38 97A 0 -23,-2.3 -21,-2.8 -2,-0.3 2,-0.5 -0.981 10.2-152.8-127.3 132.2 43.0 14.6 27.5 61 61 A F E -ce 39 98A 0 36,-2.4 38,-1.8 -2,-0.4 2,-0.5 -0.892 14.5-174.9 -99.5 124.1 41.5 14.6 31.0 62 62 A L E -ce 40 99A 21 -23,-2.9 -21,-2.3 -2,-0.5 38,-0.2 -0.848 7.6-173.9-124.6 95.9 38.7 17.2 31.4 63 63 A G E -c 41 0A 6 36,-2.2 -21,-0.2 -2,-0.5 3,-0.1 -0.248 33.8-119.9 -83.1 173.0 37.4 17.5 35.0 64 64 A D S S- 0 0 69 -23,-1.0 2,-0.1 1,-0.3 37,-0.1 0.408 87.8 -23.7 -92.3 2.7 34.5 19.5 36.4 65 65 A G >> - 0 0 17 35,-1.7 4,-1.8 34,-0.2 3,-0.8 -0.460 52.1-117.7 153.8 133.5 36.7 21.7 38.7 66 66 A R T 34 S+ 0 0 52 1,-0.2 64,-0.1 35,-0.2 -1,-0.1 0.812 115.7 48.7 -55.9 -32.0 40.0 21.6 40.5 67 67 A T T 34 S+ 0 0 131 1,-0.1 -1,-0.2 -3,-0.1 3,-0.1 0.744 120.0 33.5 -81.2 -24.5 38.3 21.8 43.9 68 68 A S T <4 S+ 0 0 53 -3,-0.8 -24,-2.2 1,-0.1 2,-0.6 0.515 102.2 70.8-113.2 -6.2 35.7 19.0 43.3 69 69 A T E < +d 44 0A 0 -4,-1.8 33,-2.3 -26,-0.2 2,-0.4 -0.927 62.2 175.6-118.1 107.3 37.4 16.4 41.1 70 70 A I E -df 45 102A 32 -26,-2.3 -24,-3.3 -2,-0.6 2,-0.5 -0.942 22.9-168.0-122.1 129.3 40.1 14.4 43.0 71 71 A I E +df 46 103A 0 31,-2.2 33,-2.0 -2,-0.4 2,-0.3 -0.959 29.8 176.3-109.9 121.2 42.3 11.4 42.0 72 72 A T E +df 47 104A 18 -26,-2.4 -24,-1.0 -2,-0.5 2,-0.3 -0.941 18.1 140.8-136.3 152.0 44.1 10.0 45.1 73 73 A A E - f 0 105A 17 31,-0.9 33,-2.1 -2,-0.3 34,-0.3 -0.929 33.0-136.4-165.7 178.6 46.4 7.2 46.4 74 74 A S + 0 0 64 -2,-0.3 2,-0.1 31,-0.2 31,-0.1 0.032 35.4 151.5-145.4 37.9 49.3 6.7 48.9 75 75 A K + 0 0 90 11,-0.4 2,-0.3 40,-0.2 32,-0.2 -0.443 23.4 168.6 -69.6 144.2 52.2 4.5 47.5 76 76 A N > - 0 0 6 38,-0.1 5,-2.3 -2,-0.1 4,-0.2 -0.974 47.0-115.7-154.4 166.0 55.6 5.3 49.0 77 77 A V T > 5S+ 0 0 46 36,-2.0 3,-1.2 34,-0.4 35,-0.1 0.841 107.9 62.7 -73.8 -36.0 59.3 4.3 49.5 78 78 A Q T 3 5S+ 0 0 102 33,-1.6 -1,-0.2 1,-0.3 34,-0.1 0.854 108.4 44.7 -58.7 -33.4 59.2 3.8 53.2 79 79 A D T 3 5S- 0 0 104 32,-0.3 -1,-0.3 -3,-0.1 -2,-0.2 0.465 133.4 -80.6 -91.7 -3.2 56.6 1.0 52.7 80 80 A G T < 5S+ 0 0 68 -3,-1.2 -3,-0.2 1,-0.3 2,-0.1 0.428 87.1 116.1 125.6 -6.2 58.3 -0.7 49.8 81 81 A S < - 0 0 24 -5,-2.3 -1,-0.3 1,-0.1 2,-0.2 -0.467 60.8-116.0 -90.5 165.8 57.7 1.0 46.4 82 82 A T > - 0 0 74 -2,-0.1 4,-0.8 1,-0.1 -1,-0.1 -0.611 28.7-111.0 -94.3 162.6 60.4 2.7 44.2 83 83 A T T >4 S+ 0 0 36 -2,-0.2 3,-0.9 1,-0.2 32,-0.3 0.937 118.6 50.0 -57.5 -48.0 60.2 6.5 43.6 84 84 A F G >4 S+ 0 0 83 1,-0.2 3,-0.7 2,-0.1 -1,-0.2 0.886 113.7 44.6 -58.1 -43.4 59.3 5.9 39.9 85 85 A N G 34 S+ 0 0 88 1,-0.2 -1,-0.2 3,-0.0 -2,-0.2 0.486 94.6 79.3 -83.5 -2.8 56.5 3.5 40.8 86 86 A S G << + 0 0 0 -3,-0.9 -11,-0.4 -4,-0.8 -1,-0.2 0.568 63.2 122.6 -82.8 -7.7 54.9 5.5 43.6 87 87 A A < - 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