==== 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 2NT9 . 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) . 30068.0 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 . 231 33.8 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 . 80 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 58 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 4.5 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 3 3 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 7 13 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 0 144 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 108.0 -8.8 -28.0 -7.3 2 26 A T + 0 0 102 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.975 360.0 166.2-132.8 118.5 -5.4 -27.3 -8.8 3 27 A T - 0 0 116 -2,-0.4 2,-0.4 0, 0.0 33,-0.1 -0.990 22.0-141.3-137.0 141.3 -4.9 -26.6 -12.5 4 28 A Y - 0 0 80 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.814 10.2-159.7-108.9 140.4 -1.9 -25.2 -14.5 5 29 A N S S+ 0 0 92 31,-2.5 2,-0.3 -2,-0.4 32,-0.2 0.703 84.3 7.9 -83.9 -24.4 -1.9 -22.8 -17.5 6 30 A A E -a 37 0A 8 30,-1.4 32,-2.5 2,-0.0 2,-0.4 -0.983 64.0-148.8-154.8 151.9 1.6 -23.8 -18.5 7 31 A V E -a 38 0A 37 -2,-0.3 11,-3.2 9,-0.3 2,-0.4 -0.991 7.5-160.1-127.6 134.4 4.2 -26.5 -17.6 8 32 A V E +ab 39 18A 0 30,-3.2 32,-3.2 -2,-0.4 2,-0.3 -0.940 21.6 157.8-112.1 133.0 8.0 -26.2 -17.8 9 33 A S - 0 0 2 9,-2.3 33,-0.1 -2,-0.4 32,-0.1 -0.988 47.1-131.7-150.1 161.5 10.4 -29.2 -17.9 10 34 A K S S+ 0 0 104 31,-0.5 2,-0.2 -2,-0.3 -1,-0.1 0.729 86.7 81.7 -79.1 -25.6 13.8 -30.3 -18.9 11 35 A S - 0 0 61 1,-0.1 6,-0.1 -3,-0.0 -2,-0.1 -0.503 56.0-164.5 -85.6 147.7 12.5 -33.4 -20.8 12 36 A S S > S+ 0 0 102 -2,-0.2 3,-1.1 2,-0.1 -1,-0.1 0.626 96.4 65.9 -93.1 -24.7 11.0 -33.6 -24.2 13 37 A S T 3 S+ 0 0 120 1,-0.2 -1,-0.1 3,-0.1 3,-0.1 0.535 83.8 78.0 -67.8 -9.2 9.6 -37.0 -23.2 14 38 A D T 3 S- 0 0 63 1,-0.2 2,-0.5 3,-0.0 -1,-0.2 0.782 96.8-139.4 -72.4 -29.8 7.5 -34.9 -20.8 15 39 A G < + 0 0 52 -3,-1.1 2,-1.5 2,-0.1 -1,-0.2 -0.925 66.3 17.7 117.7-125.6 5.1 -34.0 -23.6 16 40 A K S S+ 0 0 215 -2,-0.5 2,-0.3 -3,-0.1 -9,-0.3 -0.486 91.3 130.1 -88.4 66.6 3.5 -30.6 -24.2 17 41 A T - 0 0 32 -2,-1.5 -9,-0.2 -6,-0.1 2,-0.2 -0.835 58.8-113.3-121.4 154.4 5.8 -28.5 -22.0 18 42 A F B -b 8 0A 72 -11,-3.2 -9,-2.3 -2,-0.3 3,-0.1 -0.582 15.5-146.8 -79.9 149.4 7.9 -25.3 -22.4 19 43 A K S S+ 0 0 121 -2,-0.2 2,-0.3 -11,-0.2 -1,-0.1 0.757 81.1 38.2 -89.6 -28.5 11.7 -25.7 -22.2 20 44 A T S > S- 0 0 46 1,-0.1 4,-1.5 24,-0.0 5,-0.1 -0.907 71.4-134.6-121.8 153.8 12.4 -22.3 -20.5 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.5 2,-0.2 5,-0.2 0.888 107.3 57.9 -69.4 -40.4 10.5 -20.4 -17.8 22 46 A A H > S+ 0 0 42 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.857 105.2 50.7 -57.2 -40.7 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 0.919 110.5 48.8 -61.8 -47.6 8.9 -18.8 -22.7 24 48 A A H < S+ 0 0 0 -4,-1.5 4,-0.3 2,-0.2 -2,-0.2 0.891 113.9 46.5 -60.7 -42.0 6.1 -20.0 -20.4 25 49 A I H >< S+ 0 0 27 -4,-2.5 3,-1.5 1,-0.2 -2,-0.2 0.929 110.6 51.7 -65.1 -47.4 5.7 -16.6 -18.8 26 50 A A H 3< S+ 0 0 82 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.800 100.4 64.7 -59.1 -31.7 5.8 -14.7 -22.2 27 51 A S T 3< S+ 0 0 56 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.593 75.9 113.8 -68.4 -15.4 3.0 -17.1 -23.5 28 52 A A S < S- 0 0 14 -3,-1.5 3,-0.1 -4,-0.3 7,-0.1 -0.390 77.1-110.1 -62.8 130.1 0.5 -15.7 -20.9 29 53 A P - 0 0 75 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.255 42.0 -95.4 -56.4 146.8 -2.4 -13.8 -22.5 30 54 A A S S+ 0 0 106 -3,-0.1 2,-0.3 2,-0.1 3,-0.1 -0.383 88.1 53.0 -63.1 144.1 -2.2 -10.0 -21.8 31 55 A G S S- 0 0 46 1,-0.1 22,-0.4 -3,-0.1 -3,-0.0 -0.925 93.3 -73.4 128.7-154.5 -4.3 -9.0 -18.8 32 56 A S S S+ 0 0 76 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.152 71.5 126.1-142.8 17.3 -4.8 -9.9 -15.2 33 57 A T S S- 0 0 92 1,-0.1 -2,-0.0 -4,-0.1 0, 0.0 -0.525 77.6 -84.3 -67.5 146.8 -6.5 -13.3 -15.0 34 58 A P - 0 0 72 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.318 45.3-167.2 -59.7 135.9 -4.5 -15.7 -12.9 35 59 A F E - c 0 55A 12 19,-2.2 21,-2.6 -3,-0.1 2,-0.5 -0.981 3.6-167.1-127.6 117.7 -1.8 -17.5 -14.8 36 60 A V E - c 0 56A 16 -2,-0.4 -31,-2.5 19,-0.2 -30,-1.4 -0.923 1.9-168.0-115.3 123.6 -0.2 -20.5 -13.0 37 61 A I E -ac 6 57A 0 19,-2.7 21,-2.6 -2,-0.5 2,-0.5 -0.944 10.0-150.6-114.8 122.0 3.0 -22.1 -14.3 38 62 A L E -ac 7 58A 23 -32,-2.5 -30,-3.2 -2,-0.5 2,-0.6 -0.818 10.4-159.5 -88.6 130.7 4.3 -25.5 -13.0 39 63 A I E -ac 8 59A 1 19,-3.1 21,-2.2 -2,-0.5 22,-0.2 -0.943 9.9-146.0-114.1 111.4 8.1 -25.8 -13.1 40 64 A K - 0 0 57 -32,-3.2 19,-0.0 -2,-0.6 21,-0.0 -0.334 41.7 -67.2 -73.7 157.2 9.4 -29.4 -13.0 41 65 A N S S+ 0 0 65 24,-0.1 -31,-0.5 -32,-0.1 24,-0.3 -0.037 86.2 90.9 -46.8 138.9 12.7 -30.3 -11.3 42 66 A G E S-d 65 0A 17 22,-3.2 24,-2.9 -3,-0.1 2,-0.7 -0.776 75.5 -85.3 150.7 165.0 15.9 -28.9 -12.9 43 67 A V E -d 66 0A 74 -2,-0.2 2,-0.8 22,-0.2 24,-0.2 -0.916 37.2-162.6-104.5 113.7 18.3 -26.0 -12.9 44 68 A Y E -d 67 0A 2 22,-3.4 24,-2.2 -2,-0.7 2,-1.7 -0.859 8.1-153.7-103.2 104.8 17.1 -23.2 -15.1 45 69 A N E +d 68 0A 128 -2,-0.8 2,-0.3 22,-0.2 24,-0.2 -0.586 50.3 125.5 -79.9 86.2 19.9 -20.8 -16.1 46 70 A E - 0 0 27 -2,-1.7 2,-0.5 22,-0.6 -2,-0.1 -0.973 54.9-143.1-146.7 149.5 17.7 -17.8 -16.6 47 71 A R - 0 0 89 -2,-0.3 2,-0.4 2,-0.0 44,-0.2 -0.989 29.7-164.8-117.4 130.3 17.1 -14.2 -15.7 48 72 A L E -t 91 0B 7 42,-2.5 44,-2.6 -2,-0.5 2,-0.5 -0.923 19.4-167.0-123.1 139.7 13.5 -13.2 -15.4 49 73 A T E -t 92 0B 91 -2,-0.4 2,-0.7 42,-0.2 44,-0.2 -0.988 16.1-153.2-122.2 120.7 11.5 -9.9 -15.2 50 74 A I E +t 93 0B 2 42,-3.2 44,-2.5 -2,-0.5 48,-0.1 -0.834 31.3 152.3 -99.2 113.3 7.8 -10.2 -14.2 51 75 A T + 0 0 109 -2,-0.7 2,-0.5 42,-0.1 -1,-0.1 0.413 46.2 95.7-116.3 -3.4 5.6 -7.4 -15.5 52 76 A R S > S- 0 0 31 43,-0.1 3,-0.6 -22,-0.0 -20,-0.1 -0.790 71.7-128.7 -93.2 129.7 2.3 -9.3 -15.7 53 77 A N T 3 S+ 0 0 65 -2,-0.5 44,-0.2 -22,-0.4 -2,-0.1 -0.375 87.5 23.8 -67.3 151.1 -0.1 -9.0 -12.7 54 78 A N T 3 S+ 0 0 41 42,-2.4 -19,-2.2 1,-0.2 2,-0.4 0.826 82.2 151.4 61.7 35.5 -1.5 -12.2 -11.2 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.5 41,-0.4 2,-0.4 -0.817 23.3-169.1 -95.7 139.7 1.3 -14.5 -12.3 56 80 A H E -ce 36 99A 16 -21,-2.6 -19,-2.7 -2,-0.4 2,-0.4 -0.996 9.1-162.2-136.7 130.2 2.1 -17.5 -10.2 57 81 A L E -ce 37 100A 3 42,-2.9 44,-1.8 -2,-0.4 2,-0.4 -0.925 5.8-175.1-111.7 135.8 5.1 -19.9 -10.3 58 82 A K E -ce 38 101A 61 -21,-2.6 -19,-3.1 -2,-0.4 44,-0.2 -0.960 10.3-155.2-132.4 115.1 5.1 -23.4 -8.6 59 83 A G E -c 39 0A 2 42,-3.1 -19,-0.2 -2,-0.4 3,-0.1 -0.519 25.6-121.5 -83.4 156.2 8.2 -25.5 -8.6 60 84 A E S S- 0 0 102 -21,-2.2 2,-0.3 1,-0.3 -20,-0.1 0.851 93.4 -12.6 -64.4 -37.7 8.0 -29.3 -8.3 61 85 A S > - 0 0 38 41,-0.4 4,-2.4 -22,-0.2 -1,-0.3 -0.954 58.9-125.6-159.4 150.0 10.1 -29.1 -5.1 62 86 A R T 4 S+ 0 0 62 -2,-0.3 86,-0.1 1,-0.2 42,-0.1 0.903 113.1 51.8 -62.7 -41.4 12.2 -26.5 -3.4 63 87 A N T 4 S+ 0 0 150 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.872 122.5 27.1 -62.3 -38.3 15.2 -28.9 -3.4 64 88 A G T 4 S+ 0 0 24 38,-0.1 -22,-3.2 1,-0.1 2,-0.8 0.614 101.0 78.3-107.5 -18.7 15.0 -29.6 -7.1 65 89 A A E < +d 42 0A 2 -4,-2.4 39,-3.0 -24,-0.3 2,-0.4 -0.865 61.6 171.8 -98.8 108.3 13.4 -26.7 -8.9 66 90 A V E -df 43 104A 11 -24,-2.9 -22,-3.4 -2,-0.8 2,-0.5 -0.956 26.6-168.0-125.3 131.6 16.1 -24.0 -9.3 67 91 A I E +df 44 105A 1 37,-2.7 39,-2.4 -2,-0.4 2,-0.3 -0.990 31.2 166.4-113.3 121.1 16.2 -20.7 -11.2 68 92 A A E +df 45 106A 1 -24,-2.2 -22,-0.6 -2,-0.5 2,-0.3 -0.995 19.0 160.8-145.6 140.9 19.8 -19.4 -11.2 69 93 A A E - f 0 107A 4 37,-1.5 39,-1.7 -2,-0.3 2,-0.7 -0.968 32.3-127.5-154.6 147.7 22.1 -16.9 -12.9 70 94 A A + 0 0 64 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.868 45.3 142.6-101.1 109.6 25.5 -15.3 -12.0 71 95 A T - 0 0 9 -2,-0.7 2,-0.2 17,-0.2 38,-0.2 -0.912 25.2-168.1-149.7 120.9 25.5 -11.5 -12.1 72 96 A A > - 0 0 0 -2,-0.3 3,-1.3 58,-0.1 11,-0.4 -0.665 37.4-114.0 -97.8 161.3 27.3 -9.0 -9.9 73 97 A A T 3 S+ 0 0 2 56,-2.7 11,-2.7 54,-0.3 10,-0.4 0.866 120.9 51.0 -58.3 -36.5 26.6 -5.2 -9.8 74 98 A G T 3 S+ 0 0 11 53,-2.3 -1,-0.3 55,-0.2 2,-0.2 0.391 82.1 116.3 -83.1 -0.9 30.2 -4.8 -11.2 75 99 A T < - 0 0 41 -3,-1.3 8,-2.0 52,-0.2 2,-0.3 -0.508 67.1-124.2 -65.6 138.0 29.7 -7.3 -14.0 76 100 A L B -A 82 0C 111 6,-0.2 6,-0.2 -2,-0.2 2,-0.1 -0.669 14.9-143.7 -95.4 142.1 30.0 -5.4 -17.3 77 101 A K > - 0 0 84 4,-3.1 3,-1.7 -2,-0.3 -1,-0.1 -0.305 40.8 -89.5 -84.5 177.3 27.4 -5.3 -20.2 78 102 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.874 128.5 54.8 -54.0 -42.0 28.2 -5.2 -23.9 79 103 A D T 3 S- 0 0 126 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.409 121.1-108.6 -76.9 2.5 28.5 -1.4 -23.9 80 104 A G S < S+ 0 0 47 -3,-1.7 2,-0.2 1,-0.3 -2,-0.1 0.457 78.4 128.0 86.1 1.8 31.1 -1.6 -21.1 81 105 A S - 0 0 47 1,-0.1 -4,-3.1 -5,-0.1 -1,-0.3 -0.576 62.8-104.8 -90.1 155.4 28.7 -0.3 -18.4 82 106 A K B -A 76 0C 117 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.466 14.8-134.9 -76.6 147.0 28.0 -2.0 -15.0 83 107 A W > - 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