==== 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 2NTB . 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) . 29976.0 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 . 32 4.7 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 . 4 0.6 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 . 92 13.5 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 . 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 8 14 14 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 . 6 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,-2.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 46.5 -8.7 -29.0 -7.1 2 26 A T + 0 0 89 340,-0.1 2,-0.2 2,-0.0 0, 0.0 -0.465 360.0 161.6 -82.0 71.0 -5.0 -27.9 -7.3 3 27 A T - 0 0 112 -2,-2.0 2,-0.4 1,-0.0 33,-0.1 -0.543 33.7-122.5 -89.8 156.2 -4.4 -28.6 -11.1 4 28 A Y - 0 0 75 -2,-0.2 33,-0.2 1,-0.1 3,-0.1 -0.849 9.2-157.8-108.6 136.5 -1.6 -27.2 -13.1 5 29 A N S S+ 0 0 88 31,-1.9 2,-0.3 -2,-0.4 32,-0.2 0.730 85.2 10.8 -76.8 -26.6 -1.8 -25.1 -16.3 6 30 A A E -a 37 0A 6 30,-1.3 32,-2.5 2,-0.0 2,-0.4 -0.985 65.5-149.8-152.0 146.7 1.7 -26.0 -17.4 7 31 A V E -a 38 0A 37 9,-0.4 11,-2.9 -2,-0.3 2,-0.4 -0.985 7.9-161.1-121.8 130.7 4.4 -28.5 -16.3 8 32 A V E +ab 39 18A 0 30,-3.4 32,-3.4 -2,-0.4 2,-0.3 -0.923 22.8 154.7-107.8 133.7 8.1 -28.0 -16.6 9 33 A S - 0 0 3 9,-2.1 33,-0.1 -2,-0.4 5,-0.1 -0.982 49.5-127.8-152.1 164.4 10.5 -30.9 -16.5 10 34 A K S S+ 0 0 122 31,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.751 88.0 85.4 -82.1 -28.3 14.0 -32.1 -17.7 11 35 A S - 0 0 68 1,-0.2 3,-0.5 2,-0.1 6,-0.2 -0.602 56.5-166.2 -76.9 131.3 12.6 -35.3 -19.3 12 36 A S S > S+ 0 0 105 -2,-0.3 3,-0.8 1,-0.2 5,-0.2 0.722 93.1 64.4 -79.2 -27.2 11.3 -35.1 -22.8 13 37 A S T 3 S+ 0 0 115 1,-0.2 -1,-0.2 3,-0.1 3,-0.1 0.023 79.1 90.9 -83.9 26.8 9.7 -38.5 -22.1 14 38 A D T 3 S- 0 0 68 -3,-0.5 2,-0.4 1,-0.3 -1,-0.2 0.801 94.6-113.6 -90.3 -35.7 7.5 -36.8 -19.5 15 39 A G S < S- 0 0 57 -3,-0.8 2,-0.5 -4,-0.1 -1,-0.3 -0.987 77.6 -3.7 140.7-127.5 4.6 -36.0 -21.8 16 40 A K S S+ 0 0 206 -2,-0.4 -9,-0.4 -3,-0.1 2,-0.2 -0.326 93.4 141.4 -96.6 50.0 3.4 -32.5 -22.8 17 41 A T - 0 0 30 -2,-0.5 2,-0.3 -5,-0.2 -9,-0.2 -0.613 52.2-118.9 -98.2 150.7 5.9 -30.7 -20.6 18 42 A F B -b 8 0A 64 -11,-2.9 -9,-2.1 -2,-0.2 6,-0.1 -0.660 11.3-145.2 -84.8 142.2 8.0 -27.5 -21.2 19 43 A K S S+ 0 0 164 -2,-0.3 2,-0.3 -11,-0.2 -1,-0.1 0.851 83.9 34.2 -75.5 -37.2 11.8 -27.8 -21.2 20 44 A T S > S- 0 0 47 1,-0.1 4,-1.2 24,-0.1 5,-0.1 -0.831 74.5-129.2-116.8 157.4 12.3 -24.4 -19.7 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.4 1,-0.2 5,-0.2 0.847 111.0 59.0 -68.5 -36.4 10.3 -22.3 -17.1 22 46 A A H > S+ 0 0 43 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.861 105.2 49.3 -59.4 -37.1 10.4 -19.3 -19.5 23 47 A D H > S+ 0 0 85 2,-0.2 4,-1.0 1,-0.2 -1,-0.2 0.802 109.9 50.5 -74.1 -33.3 8.6 -21.5 -22.2 24 48 A A H < S+ 0 0 0 -4,-1.2 4,-0.3 2,-0.2 3,-0.3 0.898 111.2 48.1 -68.1 -43.8 5.9 -22.6 -19.7 25 49 A I H >< S+ 0 0 35 -4,-2.4 3,-1.8 1,-0.2 -2,-0.2 0.907 106.9 58.5 -60.0 -42.9 5.3 -18.9 -18.6 26 50 A A H 3< S+ 0 0 77 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.815 97.2 61.1 -55.9 -35.1 5.1 -18.1 -22.4 27 51 A S T 3< S+ 0 0 53 -4,-1.0 -1,-0.3 -3,-0.3 -2,-0.2 0.589 80.3 111.2 -70.6 -13.7 2.2 -20.5 -22.8 28 52 A A S < S- 0 0 15 -3,-1.8 3,-0.1 -4,-0.3 2,-0.1 -0.378 77.3-110.1 -64.2 136.8 0.1 -18.6 -20.3 29 53 A P - 0 0 70 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.407 42.9 -95.1 -66.7 146.3 -2.9 -16.8 -21.8 30 54 A A S S+ 0 0 105 2,-0.1 2,-0.3 -2,-0.1 3,-0.2 -0.224 86.7 34.8 -61.6 150.0 -2.6 -12.9 -21.9 31 55 A G S S- 0 0 51 1,-0.1 22,-0.2 -3,-0.1 -3,-0.0 -0.774 102.6 -53.5 107.8-150.3 -4.2 -11.0 -19.0 32 56 A S S S+ 0 0 76 -2,-0.3 -1,-0.1 20,-0.1 -2,-0.1 0.068 75.6 128.7-129.9 21.9 -4.6 -11.7 -15.3 33 57 A T S S- 0 0 79 -3,-0.2 2,-0.1 -4,-0.2 -2,-0.0 -0.497 74.1 -86.9 -70.0 149.7 -6.3 -15.0 -14.9 34 58 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.400 46.2-170.9 -64.2 131.7 -4.5 -17.3 -12.4 35 59 A F E - c 0 55A 9 19,-1.9 21,-2.5 -2,-0.1 2,-0.5 -0.988 1.1-167.3-127.6 121.1 -1.7 -19.4 -14.1 36 60 A V E - c 0 56A 16 -2,-0.4 -31,-1.9 19,-0.2 -30,-1.3 -0.935 0.7-167.4-116.4 122.5 -0.0 -22.2 -12.1 37 61 A I E -ac 6 57A 0 19,-3.0 21,-2.6 -2,-0.5 2,-0.5 -0.940 11.3-148.7-114.1 124.7 3.2 -23.9 -13.3 38 62 A L E -ac 7 58A 23 -32,-2.5 -30,-3.4 -2,-0.5 2,-0.6 -0.807 11.6-160.2 -85.8 128.6 4.6 -27.1 -11.8 39 63 A I E -ac 8 59A 1 19,-3.0 21,-2.4 -2,-0.5 22,-0.3 -0.936 12.3-144.5-112.4 108.4 8.4 -27.2 -12.0 40 64 A K - 0 0 51 -32,-3.4 19,-0.0 -2,-0.6 -33,-0.0 -0.336 40.0 -69.1 -70.7 154.1 9.7 -30.7 -11.7 41 65 A N S S+ 0 0 64 24,-0.1 -31,-0.4 -32,-0.1 24,-0.3 -0.059 86.9 94.0 -41.2 133.3 13.0 -31.5 -9.9 42 66 A G E S-d 65 0A 18 22,-2.9 24,-2.7 -3,-0.1 2,-0.7 -0.767 76.3 -86.5 153.5 162.9 16.1 -30.2 -11.8 43 67 A V E -d 66 0A 75 -2,-0.2 2,-0.7 22,-0.2 24,-0.2 -0.887 37.9-162.4-100.9 113.7 18.4 -27.2 -12.0 44 68 A Y E -d 67 0A 1 22,-3.4 24,-2.5 -2,-0.7 2,-1.7 -0.855 7.8-154.7-102.3 109.1 17.1 -24.6 -14.4 45 69 A N + 0 0 131 -2,-0.7 2,-0.3 22,-0.2 24,-0.2 -0.583 48.8 126.4 -83.8 79.2 19.7 -22.2 -15.5 46 70 A E - 0 0 25 -2,-1.7 2,-0.4 22,-0.3 -2,-0.1 -0.972 52.0-145.9-137.0 146.9 17.4 -19.2 -16.3 47 71 A R - 0 0 91 -2,-0.3 2,-0.4 44,-0.0 44,-0.2 -0.965 28.3-166.5-107.9 135.5 17.0 -15.6 -15.4 48 72 A L E -t 91 0B 13 42,-2.4 44,-2.8 -2,-0.4 2,-0.5 -0.960 23.0-167.9-128.8 138.9 13.4 -14.4 -15.2 49 73 A T E -t 92 0B 89 -2,-0.4 2,-0.5 42,-0.2 44,-0.2 -0.942 23.3-147.0-121.1 107.7 11.6 -11.1 -15.1 50 74 A I E +t 93 0B 4 42,-3.0 44,-2.3 -2,-0.5 48,-0.1 -0.618 34.2 154.8 -81.1 121.1 7.9 -11.7 -14.1 51 75 A T + 0 0 110 -2,-0.5 2,-0.5 42,-0.1 45,-0.2 0.448 46.2 93.9-122.6 -11.1 5.6 -9.1 -15.8 52 76 A R S > S- 0 0 31 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.779 72.2-132.3 -87.4 124.3 2.3 -11.2 -15.8 53 77 A N T 3 S+ 0 0 61 -2,-0.5 44,-0.2 -22,-0.2 -2,-0.1 -0.356 85.6 26.3 -66.3 152.6 0.0 -10.6 -12.8 54 78 A N T 3 S+ 0 0 41 42,-2.4 -19,-1.9 1,-0.2 2,-0.4 0.821 82.3 153.3 64.3 35.2 -1.4 -13.6 -11.0 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.7 41,-0.5 2,-0.4 -0.800 22.8-167.9 -98.1 140.0 1.4 -16.0 -11.9 56 80 A H E -ce 36 99A 13 -21,-2.5 -19,-3.0 -2,-0.4 2,-0.4 -0.980 7.5-166.8-138.2 121.1 2.2 -19.0 -9.6 57 81 A L E -ce 37 100A 3 42,-2.6 44,-2.0 -2,-0.4 2,-0.4 -0.878 4.5-176.0-108.1 138.3 5.2 -21.3 -9.6 58 82 A K E -ce 38 101A 54 -21,-2.6 -19,-3.0 -2,-0.4 44,-0.2 -0.967 11.6-152.7-135.2 115.7 5.3 -24.5 -7.7 59 83 A G E -c 39 0A 3 42,-2.9 -19,-0.2 -2,-0.4 3,-0.1 -0.554 25.2-121.2 -82.9 154.6 8.4 -26.7 -7.5 60 84 A E S S- 0 0 105 -21,-2.4 2,-0.3 1,-0.3 -20,-0.1 0.845 95.0 -9.6 -61.0 -35.8 8.3 -30.4 -7.0 61 85 A S > - 0 0 37 41,-0.4 4,-2.5 -22,-0.3 -1,-0.3 -0.962 60.3-125.6-159.5 148.9 10.4 -30.0 -3.9 62 86 A R T 4 S+ 0 0 55 -2,-0.3 86,-0.1 1,-0.2 -1,-0.1 0.892 113.7 48.6 -61.0 -39.9 12.4 -27.1 -2.3 63 87 A N T 4 S+ 0 0 146 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.861 122.9 29.8 -65.4 -37.8 15.5 -29.3 -2.3 64 88 A G T 4 S+ 0 0 23 1,-0.1 -22,-2.9 38,-0.1 2,-0.7 0.641 101.0 75.4-107.8 -20.1 15.3 -30.5 -5.9 65 89 A A E < +d 42 0A 2 -4,-2.5 39,-2.7 -24,-0.3 2,-0.4 -0.869 64.1 174.3-102.3 108.5 13.6 -27.8 -7.9 66 90 A V E -df 43 104A 10 -24,-2.7 -22,-3.4 -2,-0.7 2,-0.5 -0.934 28.5-164.8-125.5 132.5 16.1 -25.0 -8.5 67 91 A I E +df 44 105A 1 37,-3.0 39,-2.8 -2,-0.4 2,-0.4 -0.970 32.9 168.6-112.3 116.5 16.2 -21.8 -10.5 68 92 A A E + f 0 106A 1 -24,-2.5 -22,-0.3 -2,-0.5 2,-0.3 -0.977 19.2 155.2-140.7 137.6 19.8 -20.6 -10.8 69 93 A A E - f 0 107A 5 37,-1.3 39,-2.1 -2,-0.4 2,-0.6 -0.972 32.9-129.1-152.1 153.2 22.0 -18.1 -12.6 70 94 A A + 0 0 61 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.911 43.5 142.3-110.7 111.6 25.4 -16.4 -11.8 71 95 A T - 0 0 8 -2,-0.6 2,-0.3 17,-0.2 38,-0.2 -0.923 25.4-166.5-150.6 120.8 25.5 -12.7 -12.1 72 96 A A > - 0 0 0 -2,-0.3 3,-1.6 58,-0.1 11,-0.4 -0.692 38.1-111.3 -98.0 159.9 27.2 -10.1 -10.0 73 97 A A T 3 S+ 0 0 2 56,-3.0 11,-2.5 1,-0.3 10,-0.4 0.830 122.2 50.2 -54.6 -34.6 26.6 -6.3 -10.1 74 98 A G T 3 S+ 0 0 12 53,-2.0 -1,-0.3 55,-0.3 2,-0.2 0.413 81.4 116.3 -89.0 0.2 30.1 -6.0 -11.6 75 99 A T < - 0 0 39 -3,-1.6 8,-1.8 52,-0.2 2,-0.3 -0.511 66.0-127.7 -65.1 134.7 29.5 -8.7 -14.3 76 100 A L B -A 82 0C 106 6,-0.2 6,-0.2 -2,-0.2 2,-0.1 -0.674 16.2-149.6 -90.8 142.0 29.8 -7.0 -17.7 77 101 A K > - 0 0 82 4,-2.5 3,-1.3 -2,-0.3 -1,-0.1 -0.226 43.1 -81.0 -89.6-170.9 27.1 -7.3 -20.5 78 102 A S T 3 S+ 0 0 133 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.913 130.8 54.0 -60.5 -47.7 27.8 -7.2 -24.2 79 103 A D T 3 S- 0 0 122 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.439 118.9-114.1 -68.9 1.6 28.0 -3.4 -24.4 80 104 A G S < S+ 0 0 43 -3,-1.3 2,-0.2 1,-0.3 -2,-0.1 0.541 75.6 127.0 77.6 8.6 30.7 -3.7 -21.6 81 105 A S - 0 0 49 1,-0.1 -4,-2.5 -5,-0.0 -1,-0.3 -0.569 64.0 -96.0 -93.8 162.0 28.6 -2.0 -19.0 82 106 A K B -A 76 0C 115 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.453 14.0-139.2 -76.9 146.5 27.8 -3.4 -15.5 83 107 A W > - 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