==== 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 06-NOV-06 2NST . 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) . 29932.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 480 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 224 32.7 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 . 90 13.2 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 . 7 9 11 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 0 145 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 112.8 -8.7 -27.3 -7.2 2 26 A T + 0 0 91 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.953 360.0 170.6-131.4 112.8 -5.3 -26.5 -8.6 3 27 A T - 0 0 120 -2,-0.4 2,-0.4 0, 0.0 33,-0.1 -0.923 23.2-134.9-124.2 147.2 -4.8 -26.2 -12.4 4 28 A Y - 0 0 76 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.871 8.7-163.3-109.4 131.4 -1.8 -24.9 -14.5 5 29 A N S S+ 0 0 90 31,-2.0 2,-0.3 -2,-0.4 32,-0.2 0.769 83.7 7.9 -76.2 -29.6 -2.0 -22.5 -17.5 6 30 A A E -a 37 0A 7 30,-1.4 32,-2.4 2,-0.0 2,-0.4 -0.986 65.0-147.8-149.8 153.9 1.6 -23.5 -18.5 7 31 A V E -a 38 0A 33 -2,-0.3 11,-3.1 9,-0.3 2,-0.4 -0.993 6.5-155.4-126.6 132.6 4.2 -26.1 -17.6 8 32 A V E +ab 39 18A 0 30,-3.2 32,-2.9 -2,-0.4 2,-0.3 -0.911 23.6 167.4-104.2 133.6 8.0 -25.7 -17.8 9 33 A S - 0 0 5 9,-2.5 33,-0.1 -2,-0.4 32,-0.1 -0.995 41.9-146.4-146.9 148.3 10.1 -28.8 -18.1 10 34 A K S S+ 0 0 115 31,-0.4 2,-0.4 -2,-0.3 -1,-0.1 0.705 87.8 74.3 -79.9 -24.9 13.7 -29.8 -19.0 11 35 A S - 0 0 69 1,-0.1 4,-0.4 2,-0.0 3,-0.4 -0.791 57.8-166.9 -97.7 129.9 12.4 -33.0 -20.7 12 36 A S S S+ 0 0 118 -2,-0.4 3,-0.3 1,-0.2 5,-0.1 0.708 94.9 61.7 -78.6 -24.1 10.7 -32.9 -24.1 13 37 A S S S+ 0 0 119 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.522 88.0 76.2 -76.6 -8.3 9.6 -36.5 -23.3 14 38 A D S S- 0 0 81 -3,-0.4 2,-0.3 1,-0.2 -1,-0.2 0.930 105.8 -97.4 -69.6 -48.9 7.7 -35.2 -20.3 15 39 A G S S- 0 0 46 -4,-0.4 2,-1.5 -3,-0.3 -1,-0.2 -0.964 70.2 -12.3 166.2-147.2 4.8 -33.7 -22.3 16 40 A K S S+ 0 0 212 -2,-0.3 -9,-0.3 -3,-0.1 2,-0.3 -0.606 88.4 142.0 -87.4 78.4 3.4 -30.5 -23.9 17 41 A T - 0 0 40 -2,-1.5 2,-0.3 -5,-0.1 -9,-0.2 -0.770 54.0-112.6-127.5 159.5 5.8 -28.1 -22.1 18 42 A F B -b 8 0A 69 -11,-3.1 -9,-2.5 -2,-0.3 3,-0.1 -0.667 17.6-146.6 -85.5 146.5 7.9 -24.9 -22.4 19 43 A K S S+ 0 0 170 -2,-0.3 2,-0.3 -11,-0.2 -1,-0.1 0.797 81.9 38.5 -83.5 -31.8 11.7 -25.3 -22.3 20 44 A T S > S- 0 0 43 1,-0.1 4,-1.7 24,-0.1 5,-0.1 -0.922 70.8-135.2-122.3 148.8 12.3 -21.9 -20.5 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.891 108.1 58.3 -64.2 -41.2 10.4 -20.1 -17.8 22 46 A A H > S+ 0 0 41 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.886 105.9 49.3 -54.5 -43.3 10.7 -16.8 -19.7 23 47 A D H > S+ 0 0 90 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.899 110.8 49.1 -63.8 -43.5 8.8 -18.4 -22.7 24 48 A A H < S+ 0 0 0 -4,-1.7 4,-0.3 2,-0.2 -2,-0.2 0.900 112.5 48.1 -62.6 -43.0 6.1 -19.7 -20.4 25 49 A I H >< S+ 0 0 25 -4,-2.6 3,-1.3 1,-0.2 -2,-0.2 0.910 111.0 50.9 -62.2 -44.2 5.7 -16.3 -18.8 26 50 A A H 3< S+ 0 0 79 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.802 99.1 65.6 -64.5 -30.7 5.6 -14.6 -22.2 27 51 A S T 3< S+ 0 0 58 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.572 76.7 111.7 -70.1 -11.3 2.9 -17.0 -23.4 28 52 A A S < S- 0 0 14 -3,-1.3 3,-0.1 -4,-0.3 7,-0.1 -0.443 78.1-109.1 -65.4 132.9 0.4 -15.6 -20.9 29 53 A P - 0 0 75 0, 0.0 4,-0.1 0, 0.0 2,-0.1 -0.280 41.8 -93.0 -60.0 148.0 -2.5 -13.6 -22.5 30 54 A A S S+ 0 0 111 2,-0.1 2,-0.3 22,-0.0 3,-0.1 -0.414 88.7 51.4 -60.7 135.0 -2.3 -9.8 -22.0 31 55 A G S S- 0 0 45 -2,-0.1 22,-0.3 1,-0.1 -3,-0.0 -0.955 92.5 -72.4 137.7-154.8 -4.4 -8.8 -18.9 32 56 A S S S+ 0 0 78 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.209 72.9 123.6-137.4 12.7 -4.8 -9.5 -15.2 33 57 A T S S- 0 0 91 1,-0.1 -2,-0.0 -4,-0.1 0, 0.0 -0.484 78.3 -83.3 -66.1 147.7 -6.6 -12.9 -15.0 34 58 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.305 45.6-169.2 -58.5 134.9 -4.6 -15.4 -12.9 35 59 A F E - c 0 55A 14 19,-2.0 21,-2.6 -3,-0.1 2,-0.5 -0.974 3.2-168.3-128.7 117.7 -1.8 -17.2 -14.8 36 60 A V E - c 0 56A 14 -2,-0.4 -31,-2.0 19,-0.2 -30,-1.4 -0.919 1.7-166.8-115.5 124.5 -0.2 -20.1 -13.0 37 61 A I E -ac 6 57A 0 19,-3.1 21,-2.8 -2,-0.5 2,-0.4 -0.943 9.5-150.5-115.2 122.4 3.0 -21.8 -14.2 38 62 A L E -ac 7 58A 23 -32,-2.4 -30,-3.2 -2,-0.5 2,-0.6 -0.778 10.7-160.1 -86.4 132.5 4.3 -25.1 -13.0 39 63 A I E -ac 8 59A 1 19,-2.9 21,-2.4 -2,-0.4 22,-0.3 -0.951 9.6-145.9-116.5 109.6 8.1 -25.4 -13.1 40 64 A K - 0 0 50 -32,-2.9 19,-0.0 -2,-0.6 -33,-0.0 -0.313 42.5 -68.0 -69.5 156.7 9.4 -29.0 -13.0 41 65 A N S S+ 0 0 65 24,-0.1 -31,-0.4 18,-0.1 24,-0.3 -0.088 85.6 95.4 -48.4 137.2 12.7 -29.9 -11.3 42 66 A G E S-d 65 0A 18 22,-3.0 24,-2.8 -3,-0.1 2,-0.7 -0.794 74.8 -88.3 155.2 163.2 15.8 -28.5 -13.0 43 67 A V E -d 66 0A 74 -2,-0.2 2,-0.8 22,-0.2 24,-0.2 -0.906 37.3-162.4-102.2 112.1 18.3 -25.6 -12.9 44 68 A Y E -d 67 0A 1 22,-3.3 24,-2.5 -2,-0.7 2,-1.8 -0.865 8.1-153.4-100.5 107.5 17.0 -22.8 -15.2 45 69 A N E +d 68 0A 129 -2,-0.8 2,-0.3 22,-0.2 24,-0.2 -0.596 50.3 126.1 -81.9 80.8 19.8 -20.4 -16.1 46 70 A E - 0 0 24 -2,-1.8 2,-0.4 22,-0.5 -2,-0.1 -0.964 54.6-143.7-140.4 150.7 17.5 -17.4 -16.7 47 71 A R - 0 0 88 -2,-0.3 2,-0.4 20,-0.0 44,-0.2 -0.975 29.8-164.8-112.6 134.4 17.0 -13.8 -15.7 48 72 A L E -t 91 0B 8 42,-2.5 44,-2.4 -2,-0.4 2,-0.4 -0.934 20.0-167.7-126.8 141.3 13.4 -12.8 -15.4 49 73 A T E -t 92 0B 90 -2,-0.4 2,-0.6 42,-0.2 44,-0.2 -0.993 16.4-152.8-125.2 122.4 11.4 -9.6 -15.3 50 74 A I E +t 93 0B 1 42,-3.1 44,-2.7 -2,-0.4 48,-0.1 -0.859 31.3 152.5-100.5 116.2 7.8 -9.9 -14.3 51 75 A T + 0 0 107 -2,-0.6 2,-0.6 42,-0.1 45,-0.2 0.389 46.5 94.9-121.5 -3.0 5.5 -7.1 -15.6 52 76 A R S > S- 0 0 28 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.837 73.1-127.2 -97.0 123.9 2.2 -9.0 -15.8 53 77 A N T 3 S+ 0 0 62 -2,-0.6 44,-0.2 -22,-0.3 -2,-0.1 -0.273 87.0 22.7 -61.4 149.1 -0.2 -8.7 -12.9 54 78 A N T 3 S+ 0 0 41 42,-2.7 -19,-2.0 1,-0.2 2,-0.4 0.838 82.6 152.5 63.3 36.0 -1.6 -11.8 -11.2 55 79 A L E < -c 35 0A 1 -3,-0.6 44,-1.6 41,-0.4 2,-0.4 -0.825 22.9-168.1 -98.9 141.8 1.2 -14.1 -12.3 56 80 A H E -ce 36 99A 14 -21,-2.6 -19,-3.1 -2,-0.4 2,-0.4 -0.994 9.8-163.4-140.0 124.8 2.1 -17.2 -10.2 57 81 A L E -ce 37 100A 3 42,-2.6 44,-1.9 -2,-0.4 2,-0.4 -0.906 5.6-174.3-108.8 135.9 5.0 -19.6 -10.3 58 82 A K E -ce 38 101A 54 -21,-2.8 -19,-2.9 -2,-0.4 44,-0.2 -0.962 11.1-153.0-131.3 114.1 5.0 -23.0 -8.6 59 83 A G E -c 39 0A 3 42,-3.2 -19,-0.2 -2,-0.4 3,-0.2 -0.487 24.2-122.5 -80.0 155.2 8.1 -25.1 -8.6 60 84 A E S S- 0 0 99 -21,-2.4 2,-0.3 1,-0.3 -20,-0.1 0.883 94.3 -11.1 -61.0 -40.3 8.0 -28.9 -8.3 61 85 A S > - 0 0 39 41,-0.4 4,-2.4 -22,-0.3 -1,-0.3 -0.967 59.3-126.9-157.5 146.9 10.1 -28.7 -5.1 62 86 A R T 4 S+ 0 0 61 -2,-0.3 86,-0.1 1,-0.2 42,-0.1 0.900 113.7 50.8 -60.6 -40.7 12.1 -26.0 -3.4 63 87 A N T 4 S+ 0 0 145 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.846 122.8 27.7 -64.6 -35.4 15.1 -28.4 -3.4 64 88 A G T 4 S+ 0 0 22 1,-0.1 -22,-3.0 38,-0.1 2,-0.8 0.608 101.0 77.1-110.0 -18.7 14.9 -29.2 -7.1 65 89 A A E < +d 42 0A 1 -4,-2.4 39,-3.0 -24,-0.3 2,-0.4 -0.868 63.1 173.1-100.4 105.0 13.3 -26.3 -9.0 66 90 A V E -df 43 104A 11 -24,-2.8 -22,-3.3 -2,-0.8 2,-0.5 -0.940 26.3-166.5-123.0 131.4 16.0 -23.6 -9.3 67 91 A I E +df 44 105A 1 37,-3.0 39,-2.9 -2,-0.4 2,-0.4 -0.980 31.1 167.1-112.3 120.6 16.1 -20.3 -11.2 68 92 A A E +df 45 106A 1 -24,-2.5 -22,-0.5 -2,-0.5 2,-0.3 -0.993 19.1 157.7-145.1 140.6 19.7 -19.0 -11.3 69 93 A A E - f 0 107A 4 37,-1.4 39,-2.3 -2,-0.4 2,-0.7 -0.969 33.1-126.8-154.1 154.3 22.0 -16.5 -12.9 70 94 A A + 0 0 62 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.893 45.3 141.6-109.0 107.5 25.3 -14.9 -12.0 71 95 A T - 0 0 8 -2,-0.7 2,-0.2 17,-0.2 38,-0.2 -0.934 25.4-167.5-148.2 121.1 25.4 -11.1 -12.1 72 96 A A > - 0 0 0 -2,-0.3 3,-1.4 58,-0.1 11,-0.4 -0.682 38.0-112.6 -98.4 161.9 27.1 -8.6 -9.9 73 97 A A T 3 S+ 0 0 2 56,-2.8 11,-2.7 54,-0.3 10,-0.3 0.871 122.1 50.4 -54.5 -37.9 26.4 -4.8 -9.7 74 98 A G T 3 S+ 0 0 12 53,-2.3 -1,-0.3 55,-0.3 2,-0.2 0.438 81.5 116.2 -84.8 -3.1 30.0 -4.5 -11.1 75 99 A T < - 0 0 40 -3,-1.4 8,-2.2 52,-0.2 2,-0.3 -0.493 67.0-126.2 -64.2 133.0 29.4 -6.9 -14.0 76 100 A L B -A 82 0C 106 6,-0.2 6,-0.2 -2,-0.2 -1,-0.1 -0.662 15.8-144.1 -89.4 139.6 29.7 -5.0 -17.3 77 101 A K > - 0 0 87 4,-3.2 3,-1.3 -2,-0.3 -1,-0.1 -0.155 42.2 -82.7 -80.7-174.9 27.1 -5.1 -20.0 78 102 A S T 3 S+ 0 0 136 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.862 130.3 52.3 -58.6 -41.3 27.8 -5.0 -23.8 79 103 A D T 3 S- 0 0 124 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.429 121.0-107.1 -78.7 -0.3 28.2 -1.2 -23.8 80 104 A G S < S+ 0 0 48 -3,-1.3 2,-0.3 1,-0.3 -2,-0.1 0.474 79.8 126.9 87.8 3.3 30.8 -1.5 -21.0 81 105 A S - 0 0 51 1,-0.1 -4,-3.2 -5,-0.0 -1,-0.3 -0.660 63.7-103.1 -93.6 152.6 28.5 -0.0 -18.3 82 106 A K B -A 76 0C 115 -2,-0.3 -6,-0.2 -6,-0.2 -8,-0.2 -0.388 13.8-134.7 -74.0 146.3 27.7 -1.7 -15.0 83 107 A W > - 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