==== 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 07-NOV-06 2NT6 . COMPND 2 MOLECULE: PECTINESTERASE A; . SOURCE 2 ORGANISM_SCIENTIFIC: ERWINIA CHRYSANTHEMI; . AUTHOR M.FRIES,K.BROCKLEHURST,V.E.SHEVCHIK,R.W.PICKERSGILL . 684 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29881.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 474 69.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 230 33.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 4.1 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 . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 83 12.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 32 4.7 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+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 4 2 4 0 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 . 9 8 12 16 6 0 2 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 . 4 0 0 4 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 . 4 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 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 25 A A 0 0 152 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 98.8 -9.0 -28.3 -7.6 2 26 A T + 0 0 96 340,-0.0 2,-0.3 2,-0.0 0, 0.0 -0.958 360.0 171.3-117.7 128.1 -5.6 -27.1 -8.9 3 27 A T - 0 0 120 -2,-0.5 2,-0.4 0, 0.0 33,-0.1 -0.969 22.5-133.4-135.9 149.1 -4.7 -26.7 -12.6 4 28 A Y - 0 0 71 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.854 6.7-158.5-109.0 137.4 -1.8 -25.2 -14.5 5 29 A N S S+ 0 0 91 31,-2.1 2,-0.3 -2,-0.4 32,-0.2 0.765 85.3 9.2 -76.4 -29.8 -1.8 -22.8 -17.5 6 30 A A E -a 37 0A 7 30,-1.5 32,-2.5 2,-0.0 2,-0.4 -0.990 64.3-149.8-150.0 151.6 1.7 -23.9 -18.6 7 31 A V E -a 38 0A 37 -2,-0.3 11,-3.3 9,-0.3 2,-0.4 -0.990 7.3-159.7-126.5 134.5 4.3 -26.5 -17.6 8 32 A V E +ab 39 18A 0 30,-3.1 32,-3.1 -2,-0.4 2,-0.3 -0.941 21.9 159.3-111.3 133.4 8.1 -26.1 -17.8 9 33 A S - 0 0 1 9,-2.3 33,-0.1 -2,-0.4 32,-0.1 -0.988 45.3-136.3-150.2 159.2 10.4 -29.1 -17.9 10 34 A K S S+ 0 0 101 31,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.662 82.0 88.8 -82.3 -20.7 13.9 -30.2 -18.9 11 35 A S - 0 0 60 1,-0.1 4,-0.4 2,-0.0 6,-0.2 -0.618 53.8-166.7 -91.7 136.9 12.6 -33.4 -20.6 12 36 A S S S+ 0 0 112 -2,-0.3 3,-0.3 1,-0.2 -1,-0.1 0.653 98.5 60.4 -83.8 -21.4 11.5 -33.9 -24.2 13 37 A S S S+ 0 0 119 1,-0.2 -1,-0.2 -3,-0.0 -2,-0.0 0.483 88.8 76.2 -79.1 -5.9 10.1 -37.2 -23.0 14 38 A D S S- 0 0 65 1,-0.2 2,-0.4 -3,-0.1 -1,-0.2 0.904 94.3-141.0 -73.0 -44.9 7.9 -35.2 -20.6 15 39 A G + 0 0 50 -4,-0.4 2,-1.9 -3,-0.3 -1,-0.2 -0.974 62.0 19.7 131.5-129.6 5.5 -34.0 -23.4 16 40 A K S S+ 0 0 212 -2,-0.4 -9,-0.3 -8,-0.0 2,-0.3 -0.431 90.5 129.0 -83.1 65.0 3.7 -30.7 -24.1 17 41 A T - 0 0 33 -2,-1.9 -9,-0.2 -6,-0.2 2,-0.2 -0.815 60.5-111.3-123.6 155.8 6.0 -28.5 -22.0 18 42 A F B -b 8 0A 71 -11,-3.3 -9,-2.3 -2,-0.3 3,-0.1 -0.601 16.8-147.4 -79.3 146.7 8.0 -25.3 -22.3 19 43 A K S S+ 0 0 133 -2,-0.2 2,-0.3 -11,-0.2 -1,-0.1 0.749 81.7 38.8 -86.9 -26.9 11.8 -25.7 -22.3 20 44 A T S > S- 0 0 45 1,-0.1 4,-1.6 24,-0.1 -1,-0.1 -0.941 70.4-136.4-124.5 149.6 12.4 -22.3 -20.5 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.878 107.0 58.6 -65.8 -40.0 10.5 -20.4 -17.8 22 46 A A H > S+ 0 0 40 1,-0.2 4,-2.5 2,-0.2 -1,-0.2 0.889 105.3 49.5 -55.9 -43.2 10.8 -17.2 -19.7 23 47 A D H > S+ 0 0 91 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.904 111.1 49.2 -63.1 -43.5 9.0 -18.7 -22.7 24 48 A A H < S+ 0 0 0 -4,-1.6 4,-0.4 2,-0.2 -2,-0.2 0.899 113.2 46.7 -63.2 -42.8 6.2 -20.0 -20.4 25 49 A I H >< S+ 0 0 24 -4,-2.6 3,-1.4 1,-0.2 -2,-0.2 0.926 112.0 50.3 -64.2 -46.2 5.8 -16.5 -18.8 26 50 A A H 3< S+ 0 0 81 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.794 100.6 65.0 -62.9 -29.9 5.8 -14.7 -22.1 27 51 A S T 3< S+ 0 0 56 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.634 76.2 112.9 -68.6 -16.4 3.1 -17.1 -23.5 28 52 A A S < S- 0 0 14 -3,-1.4 3,-0.1 -4,-0.4 7,-0.1 -0.359 77.6-109.8 -61.1 131.7 0.6 -15.8 -20.9 29 53 A P - 0 0 78 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.309 41.6 -92.8 -60.6 146.2 -2.2 -13.8 -22.5 30 54 A A S S+ 0 0 109 -3,-0.1 2,-0.3 2,-0.1 3,-0.1 -0.341 89.0 53.7 -56.8 138.8 -2.2 -10.0 -22.0 31 55 A G S S- 0 0 46 1,-0.1 22,-0.3 -3,-0.1 -3,-0.0 -0.913 91.0 -76.4 132.7-158.8 -4.3 -9.1 -18.9 32 56 A S S S+ 0 0 77 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.186 71.6 124.1-138.5 13.5 -4.7 -9.9 -15.2 33 57 A T S S- 0 0 93 1,-0.1 -2,-0.0 -4,-0.1 2,-0.0 -0.486 79.3 -82.1 -65.5 148.5 -6.6 -13.3 -15.0 34 58 A P - 0 0 74 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.312 46.4-168.6 -59.7 134.5 -4.5 -15.7 -12.9 35 59 A F E - c 0 55A 13 19,-2.2 21,-2.6 -3,-0.1 2,-0.5 -0.982 4.2-169.0-127.2 118.8 -1.7 -17.5 -14.9 36 60 A V E - c 0 56A 15 -2,-0.4 -31,-2.1 19,-0.2 -30,-1.5 -0.931 2.8-166.9-117.2 127.0 -0.1 -20.4 -13.1 37 61 A I E -ac 6 57A 0 19,-2.8 21,-2.8 -2,-0.5 2,-0.5 -0.955 10.2-149.7-117.9 123.2 3.1 -22.1 -14.3 38 62 A L E -ac 7 58A 26 -32,-2.5 -30,-3.1 -2,-0.5 2,-0.6 -0.789 11.3-159.9 -87.5 131.2 4.4 -25.5 -13.0 39 63 A I E -ac 8 59A 1 19,-3.0 21,-2.3 -2,-0.5 22,-0.3 -0.940 9.8-146.0-115.7 108.6 8.2 -25.8 -13.1 40 64 A K - 0 0 55 -32,-3.1 19,-0.0 -2,-0.6 21,-0.0 -0.318 41.5 -69.4 -69.8 155.9 9.5 -29.4 -13.0 41 65 A N S S+ 0 0 64 24,-0.1 -31,-0.5 18,-0.1 24,-0.3 -0.080 85.4 93.1 -47.9 138.9 12.8 -30.2 -11.2 42 66 A G E S-d 65 0A 18 22,-2.9 24,-2.8 -3,-0.1 2,-0.6 -0.784 75.7 -85.9 153.2 166.1 15.9 -28.9 -12.9 43 67 A V E -d 66 0A 74 -2,-0.2 2,-0.7 22,-0.2 24,-0.2 -0.919 37.8-161.7-103.4 115.2 18.3 -25.9 -12.9 44 68 A Y E -d 67 0A 1 22,-3.4 24,-2.5 -2,-0.6 2,-1.7 -0.875 8.1-153.0-103.2 108.4 17.1 -23.2 -15.1 45 69 A N E +d 68 0A 131 -2,-0.7 2,-0.3 22,-0.2 24,-0.2 -0.613 50.5 125.9 -82.6 83.4 19.9 -20.8 -16.1 46 70 A E - 0 0 26 -2,-1.7 2,-0.4 22,-0.6 -2,-0.1 -0.962 54.6-142.7-143.0 150.8 17.6 -17.8 -16.7 47 71 A R - 0 0 88 -2,-0.3 2,-0.4 2,-0.0 44,-0.2 -0.984 29.7-164.2-115.1 132.6 17.1 -14.2 -15.7 48 72 A L E -t 91 0B 7 42,-2.6 44,-2.5 -2,-0.4 2,-0.4 -0.923 19.8-168.7-124.9 141.2 13.4 -13.1 -15.4 49 73 A T E -t 92 0B 90 -2,-0.4 2,-0.7 42,-0.2 44,-0.2 -0.988 15.6-154.2-125.9 119.9 11.5 -9.9 -15.2 50 74 A I E +t 93 0B 1 42,-3.1 44,-2.8 -2,-0.4 48,-0.1 -0.848 30.6 152.7 -99.5 115.0 7.8 -10.2 -14.3 51 75 A T + 0 0 109 -2,-0.7 2,-0.5 42,-0.1 45,-0.1 0.431 47.0 94.6-117.8 -5.9 5.6 -7.4 -15.6 52 76 A R S > S- 0 0 29 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.789 73.0-126.7 -94.2 128.9 2.3 -9.2 -15.8 53 77 A N T 3 S+ 0 0 62 -2,-0.5 44,-0.2 -22,-0.3 -2,-0.1 -0.341 87.0 22.8 -67.3 150.0 -0.1 -9.0 -12.8 54 78 A N T 3 S+ 0 0 39 42,-2.3 -19,-2.2 1,-0.2 2,-0.4 0.849 81.8 151.3 63.6 38.4 -1.5 -12.2 -11.2 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.6 41,-0.4 2,-0.4 -0.851 23.4-168.5-101.2 140.2 1.3 -14.5 -12.4 56 80 A H E -ce 36 99A 14 -21,-2.6 -19,-2.8 -2,-0.4 2,-0.4 -0.994 9.8-161.6-138.1 127.5 2.2 -17.5 -10.2 57 81 A L E -ce 37 100A 4 42,-2.7 44,-1.9 -2,-0.4 2,-0.4 -0.911 6.3-174.3-108.3 134.9 5.1 -19.9 -10.3 58 82 A K E -ce 38 101A 60 -21,-2.8 -19,-3.0 -2,-0.4 44,-0.2 -0.964 10.1-155.2-130.0 114.4 5.1 -23.3 -8.7 59 83 A G E -c 39 0A 3 42,-3.1 -19,-0.2 -2,-0.4 3,-0.2 -0.507 25.5-121.8 -82.1 155.9 8.2 -25.5 -8.6 60 84 A E S S- 0 0 102 -21,-2.3 2,-0.3 1,-0.3 -20,-0.1 0.852 93.9 -12.4 -63.5 -35.4 8.1 -29.3 -8.3 61 85 A S > - 0 0 37 41,-0.5 4,-2.5 -22,-0.3 -1,-0.3 -0.953 57.9-126.3-162.4 147.1 10.2 -29.0 -5.1 62 86 A R T 4 S+ 0 0 64 -2,-0.3 86,-0.1 41,-0.2 42,-0.1 0.914 113.5 51.5 -59.9 -42.7 12.2 -26.3 -3.3 63 87 A N T 4 S+ 0 0 150 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.854 123.3 25.7 -61.7 -38.0 15.2 -28.7 -3.3 64 88 A G T 4 S+ 0 0 23 1,-0.1 -22,-2.9 38,-0.1 2,-0.8 0.600 101.5 77.5-111.0 -16.6 15.0 -29.5 -7.0 65 89 A A E < +d 42 0A 1 -4,-2.5 39,-2.8 -24,-0.3 2,-0.4 -0.877 63.0 173.5-102.3 105.9 13.4 -26.7 -8.9 66 90 A V E -df 43 104A 10 -24,-2.8 -22,-3.4 -2,-0.8 2,-0.5 -0.941 27.0-166.0-123.5 130.8 16.1 -23.9 -9.3 67 91 A I E +df 44 105A 1 37,-3.0 39,-2.8 -2,-0.4 2,-0.3 -0.977 31.6 166.2-111.2 120.6 16.2 -20.6 -11.1 68 92 A A E +df 45 106A 1 -24,-2.5 -22,-0.6 -2,-0.5 2,-0.3 -0.992 18.8 157.8-144.6 141.0 19.8 -19.4 -11.2 69 93 A A E - f 0 107A 4 37,-1.4 39,-2.3 -2,-0.3 2,-0.7 -0.965 33.1-126.9-154.3 154.3 22.1 -16.9 -12.9 70 94 A A + 0 0 63 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.910 44.7 142.9-108.8 109.6 25.4 -15.2 -12.0 71 95 A T - 0 0 9 -2,-0.7 2,-0.3 17,-0.2 38,-0.2 -0.931 24.9-167.3-147.5 121.5 25.4 -11.4 -12.2 72 96 A A > - 0 0 0 -2,-0.3 3,-1.4 58,-0.1 11,-0.4 -0.700 37.5-112.5 -99.3 161.7 27.2 -8.9 -9.9 73 97 A A T 3 S+ 0 0 2 56,-2.9 11,-2.8 54,-0.3 10,-0.3 0.858 121.7 49.3 -55.1 -36.2 26.6 -5.2 -9.8 74 98 A G T 3 S+ 0 0 11 53,-2.1 -1,-0.3 55,-0.3 2,-0.2 0.392 82.0 116.9 -88.6 -0.4 30.1 -4.8 -11.2 75 99 A T < - 0 0 41 -3,-1.4 8,-2.2 52,-0.2 2,-0.3 -0.505 66.8-124.6 -63.8 136.2 29.5 -7.3 -14.0 76 100 A L B -A 82 0C 107 6,-0.2 6,-0.2 -2,-0.2 2,-0.1 -0.683 15.0-143.7 -93.3 140.2 29.8 -5.4 -17.4 77 101 A K > - 0 0 86 4,-3.3 3,-1.4 -2,-0.3 -1,-0.1 -0.227 40.7 -88.8 -81.4-179.5 27.2 -5.3 -20.1 78 102 A S T 3 S+ 0 0 137 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.853 127.9 55.2 -60.2 -38.6 28.0 -5.3 -23.9 79 103 A D T 3 S- 0 0 126 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.383 121.1-107.5 -79.4 3.7 28.2 -1.5 -23.9 80 104 A G S < S+ 0 0 49 -3,-1.4 2,-0.2 1,-0.3 -2,-0.1 0.422 79.6 127.2 86.4 0.3 30.8 -1.6 -21.2 81 105 A S - 0 0 46 1,-0.1 -4,-3.3 -5,-0.1 -1,-0.3 -0.594 63.0-107.1 -89.6 152.5 28.5 -0.3 -18.4 82 106 A K B -A 76 0C 120 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.469 14.7-133.6 -76.0 146.6 27.9 -2.1 -15.1 83 107 A W > - 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