==== 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 2NSP . 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) . 30036.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 476 69.6 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 . 86 12.6 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 0 153 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 111.8 -8.6 -28.1 -7.2 2 26 A T - 0 0 84 340,-0.0 2,-0.3 2,-0.0 0, 0.0 -0.990 360.0-178.3-127.6 132.2 -5.5 -26.7 -8.9 3 27 A T - 0 0 120 -2,-0.4 2,-0.4 0, 0.0 33,-0.1 -0.966 19.0-132.7-130.6 145.6 -4.8 -26.5 -12.6 4 28 A Y - 0 0 77 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.833 7.6-162.0-105.2 132.1 -1.8 -25.2 -14.6 5 29 A N S S+ 0 0 91 31,-1.9 2,-0.3 -2,-0.4 32,-0.2 0.749 83.5 8.2 -75.5 -27.5 -1.8 -22.8 -17.5 6 30 A A E -a 37 0A 7 30,-1.4 32,-2.4 2,-0.0 2,-0.4 -0.987 64.5-148.9-153.3 150.2 1.7 -23.9 -18.6 7 31 A V E -a 38 0A 38 9,-0.3 11,-3.3 -2,-0.3 2,-0.4 -0.982 7.2-160.1-124.3 135.3 4.3 -26.5 -17.6 8 32 A V E +ab 39 18A 0 30,-3.1 32,-3.2 -2,-0.4 2,-0.3 -0.950 22.0 159.7-111.9 133.1 8.1 -26.1 -17.8 9 33 A S - 0 0 4 9,-2.3 33,-0.1 -2,-0.4 32,-0.1 -0.989 45.5-136.2-149.5 159.5 10.4 -29.1 -17.9 10 34 A K S S+ 0 0 117 31,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.667 84.0 83.2 -81.6 -21.8 13.9 -30.2 -18.9 11 35 A S - 0 0 64 1,-0.1 4,-0.4 2,-0.0 3,-0.2 -0.618 58.5-160.6 -94.1 143.5 12.6 -33.4 -20.5 12 36 A S S S+ 0 0 121 -2,-0.3 3,-0.2 1,-0.2 -1,-0.1 0.556 94.1 71.9 -86.6 -13.5 11.2 -33.9 -24.1 13 37 A S S S+ 0 0 115 1,-0.2 -1,-0.2 2,-0.0 -2,-0.0 0.657 84.5 68.0 -73.8 -19.2 9.7 -37.1 -22.7 14 38 A D S S- 0 0 72 1,-0.2 2,-0.6 -3,-0.2 -1,-0.2 0.917 92.4-153.9 -65.9 -46.9 7.2 -35.0 -20.7 15 39 A G + 0 0 50 -4,-0.4 2,-2.1 -3,-0.2 -1,-0.2 -0.919 65.0 37.4 118.5-113.3 5.4 -33.8 -23.9 16 40 A K S S+ 0 0 213 -2,-0.6 -9,-0.3 -8,-0.0 2,-0.3 -0.363 89.2 125.4 -80.9 61.4 3.5 -30.5 -24.2 17 41 A T - 0 0 36 -2,-2.1 -9,-0.2 -6,-0.1 2,-0.2 -0.848 61.2-114.6-121.8 153.6 6.0 -28.5 -22.0 18 42 A F B -b 8 0A 70 -11,-3.3 -9,-2.3 -2,-0.3 3,-0.1 -0.592 14.9-146.0 -80.0 148.1 8.0 -25.3 -22.3 19 43 A K S S+ 0 0 169 -2,-0.2 2,-0.3 -11,-0.2 -1,-0.1 0.775 82.1 36.9 -85.0 -30.5 11.8 -25.6 -22.3 20 44 A T S > S- 0 0 44 1,-0.1 4,-1.6 24,-0.1 -1,-0.1 -0.933 70.4-135.0-124.4 149.9 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 0.881 107.5 58.5 -64.9 -40.2 10.6 -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 0.886 105.6 49.2 -56.3 -43.1 10.9 -17.1 -19.7 23 47 A D H > S+ 0 0 91 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.892 111.0 49.3 -64.3 -42.0 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 0.912 113.3 46.7 -63.7 -43.5 6.2 -20.0 -20.4 25 49 A I H >< S+ 0 0 25 -4,-2.6 3,-1.3 1,-0.2 -2,-0.2 0.920 111.9 50.6 -63.5 -45.1 5.8 -16.5 -18.7 26 50 A A H 3< S+ 0 0 81 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.799 100.6 64.8 -63.2 -30.3 5.8 -14.8 -22.1 27 51 A S T 3< S+ 0 0 56 -4,-1.6 -1,-0.2 -5,-0.1 -2,-0.2 0.621 76.2 112.8 -68.7 -16.3 3.1 -17.1 -23.4 28 52 A A S < S- 0 0 14 -3,-1.3 3,-0.1 -4,-0.4 7,-0.1 -0.368 77.7-110.0 -61.1 131.7 0.6 -15.8 -20.9 29 53 A P - 0 0 77 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.321 41.6 -93.6 -61.0 145.6 -2.2 -13.8 -22.5 30 54 A A S S+ 0 0 107 -3,-0.1 2,-0.3 2,-0.1 3,-0.1 -0.351 88.3 54.7 -57.8 137.8 -2.2 -10.1 -21.9 31 55 A G S S- 0 0 45 1,-0.1 22,-0.3 -3,-0.1 -3,-0.0 -0.911 90.9 -76.3 134.1-160.4 -4.3 -9.1 -18.9 32 56 A S S S+ 0 0 78 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.197 72.5 123.0-135.7 13.7 -4.8 -9.9 -15.2 33 57 A T S S- 0 0 92 1,-0.1 2,-0.0 -4,-0.1 -2,-0.0 -0.475 79.6 -81.7 -65.3 148.6 -6.6 -13.2 -15.0 34 58 A P - 0 0 76 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.327 46.5-169.8 -59.1 133.4 -4.6 -15.7 -12.9 35 59 A F E - c 0 55A 13 19,-2.1 21,-2.6 -3,-0.1 2,-0.5 -0.982 4.3-169.0-127.2 119.2 -1.8 -17.5 -14.9 36 60 A V E - c 0 56A 14 -2,-0.4 -31,-1.9 19,-0.2 -30,-1.4 -0.926 2.9-166.7-117.7 127.4 -0.1 -20.4 -13.1 37 61 A I E -ac 6 57A 0 19,-2.9 21,-2.8 -2,-0.5 2,-0.5 -0.952 9.7-150.4-118.6 122.3 3.1 -22.1 -14.3 38 62 A L E -ac 7 58A 23 -32,-2.4 -30,-3.1 -2,-0.5 2,-0.6 -0.790 10.8-160.4 -88.0 130.8 4.4 -25.5 -13.0 39 63 A I E -ac 8 59A 1 19,-2.9 21,-2.3 -2,-0.5 22,-0.3 -0.942 10.4-146.0-114.5 108.7 8.2 -25.7 -13.1 40 64 A K - 0 0 61 -32,-3.2 19,-0.0 -2,-0.6 21,-0.0 -0.318 41.6 -68.2 -70.0 157.4 9.5 -29.3 -13.0 41 65 A N S S+ 0 0 62 24,-0.1 -31,-0.5 18,-0.1 24,-0.3 -0.087 85.7 92.8 -48.1 138.8 12.7 -30.2 -11.3 42 66 A G E S-d 65 0A 18 22,-2.8 24,-2.8 -3,-0.1 2,-0.6 -0.782 75.6 -85.8 153.2 166.3 15.9 -28.9 -12.9 43 67 A V E -d 66 0A 73 -2,-0.2 2,-0.7 22,-0.2 24,-0.2 -0.917 37.6-161.7-103.6 115.9 18.3 -25.9 -12.9 44 68 A Y E -d 67 0A 1 22,-3.3 24,-2.5 -2,-0.6 2,-1.6 -0.878 7.8-153.9-104.3 107.8 17.1 -23.2 -15.1 45 69 A N E +d 68 0A 132 -2,-0.7 2,-0.3 22,-0.2 24,-0.2 -0.619 50.5 124.7 -82.7 83.6 19.9 -20.7 -16.0 46 70 A E - 0 0 26 -2,-1.6 2,-0.4 22,-0.5 -2,-0.1 -0.963 54.9-142.3-143.4 151.3 17.6 -17.7 -16.7 47 71 A R - 0 0 90 -2,-0.3 2,-0.4 2,-0.0 44,-0.2 -0.986 29.6-164.4-115.0 132.3 17.1 -14.1 -15.7 48 72 A L E -t 91 0B 7 42,-2.5 44,-2.6 -2,-0.4 2,-0.4 -0.924 19.3-168.0-124.3 141.0 13.4 -13.1 -15.4 49 73 A T E -t 92 0B 92 -2,-0.4 2,-0.6 42,-0.2 44,-0.2 -0.992 15.7-153.9-124.6 121.6 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 -0.857 31.0 152.1-100.8 116.6 7.8 -10.2 -14.3 51 75 A T + 0 0 109 -2,-0.6 2,-0.5 42,-0.1 45,-0.2 0.445 46.8 94.8-119.1 -7.8 5.6 -7.4 -15.6 52 76 A R S > S- 0 0 30 43,-0.1 3,-0.6 1,-0.0 43,-0.1 -0.777 73.0-126.6 -91.9 128.0 2.3 -9.2 -15.8 53 77 A N T 3 S+ 0 0 61 -2,-0.5 44,-0.2 -22,-0.3 -2,-0.1 -0.336 86.9 22.7 -66.4 150.0 -0.1 -9.0 -12.8 54 78 A N T 3 S+ 0 0 40 42,-2.3 -19,-2.1 1,-0.2 2,-0.4 0.841 82.0 151.5 64.2 36.7 -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 -0.839 23.3-168.4 -99.7 140.3 1.3 -14.5 -12.4 56 80 A H E -ce 36 99A 15 -21,-2.6 -19,-2.9 -2,-0.4 2,-0.4 -0.995 10.1-162.0-138.0 128.0 2.2 -17.5 -10.3 57 81 A L E -ce 37 100A 4 42,-2.7 44,-1.9 -2,-0.4 2,-0.4 -0.913 6.2-174.7-109.2 135.2 5.1 -19.9 -10.3 58 82 A K E -ce 38 101A 58 -21,-2.8 -19,-2.9 -2,-0.4 44,-0.2 -0.964 10.5-154.8-130.3 114.7 5.0 -23.3 -8.7 59 83 A G E -c 39 0A 3 42,-3.0 -19,-0.2 -2,-0.4 3,-0.2 -0.506 25.3-122.1 -81.6 155.3 8.2 -25.5 -8.6 60 84 A E S S- 0 0 100 -21,-2.3 2,-0.3 1,-0.3 -20,-0.1 0.860 94.0 -11.7 -61.7 -37.7 8.0 -29.3 -8.3 61 85 A S > - 0 0 37 41,-0.4 4,-2.6 -22,-0.3 -1,-0.3 -0.955 57.8-127.1-161.1 145.7 10.1 -29.0 -5.1 62 86 A R T 4 S+ 0 0 65 -2,-0.3 86,-0.1 1,-0.2 42,-0.1 0.906 113.5 51.1 -59.1 -41.8 12.2 -26.3 -3.4 63 87 A N T 4 S+ 0 0 148 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.848 123.2 26.7 -63.8 -35.7 15.1 -28.7 -3.3 64 88 A G T 4 S+ 0 0 23 1,-0.1 -22,-2.8 38,-0.1 2,-0.8 0.608 101.7 76.8-110.5 -18.4 15.0 -29.5 -7.0 65 89 A A E < +d 42 0A 1 -4,-2.6 39,-2.9 -24,-0.3 2,-0.4 -0.879 63.1 173.5-102.2 106.6 13.4 -26.6 -8.9 66 90 A V E -df 43 104A 10 -24,-2.8 -22,-3.3 -2,-0.8 2,-0.5 -0.939 26.6-166.0-124.2 131.2 16.1 -23.9 -9.2 67 91 A I E +df 44 105A 2 37,-3.0 39,-2.8 -2,-0.4 2,-0.4 -0.980 31.1 166.5-112.9 120.7 16.2 -20.6 -11.1 68 92 A A E +df 45 106A 1 -24,-2.5 -22,-0.5 -2,-0.5 2,-0.3 -0.994 18.3 157.6-145.0 139.7 19.8 -19.4 -11.2 69 93 A A E - f 0 107A 4 37,-1.4 39,-2.4 -2,-0.4 2,-0.6 -0.969 32.9-126.9-153.3 155.6 22.1 -16.8 -12.9 70 94 A A + 0 0 63 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.918 44.6 141.9-111.0 110.3 25.4 -15.2 -12.0 71 95 A T - 0 0 8 -2,-0.6 2,-0.2 17,-0.2 38,-0.2 -0.929 24.9-167.6-149.4 121.2 25.4 -11.4 -12.1 72 96 A A > - 0 0 0 -2,-0.3 3,-1.4 58,-0.1 11,-0.4 -0.698 38.1-111.4-100.1 162.5 27.2 -8.9 -9.9 73 97 A A T 3 S+ 0 0 3 56,-2.9 11,-2.8 54,-0.3 10,-0.3 0.862 122.0 49.1 -54.1 -37.4 26.6 -5.1 -9.7 74 98 A G T 3 S+ 0 0 11 53,-2.1 -1,-0.3 55,-0.3 2,-0.2 0.400 81.7 117.1 -88.3 -0.7 30.1 -4.7 -11.2 75 99 A T < - 0 0 41 -3,-1.4 8,-2.1 52,-0.2 2,-0.3 -0.504 67.2-124.4 -63.7 134.7 29.5 -7.3 -14.0 76 100 A L B -A 82 0C 108 6,-0.2 6,-0.2 -2,-0.2 2,-0.1 -0.669 15.7-144.6 -91.0 139.5 29.8 -5.4 -17.3 77 101 A K > - 0 0 87 4,-3.3 3,-1.2 -2,-0.3 -1,-0.1 -0.205 41.1 -87.4 -80.4-177.8 27.2 -5.3 -20.1 78 102 A S T 3 S+ 0 0 134 1,-0.3 -2,-0.0 2,-0.1 -1,-0.0 0.864 128.2 54.6 -61.0 -40.0 28.0 -5.2 -23.8 79 103 A D T 3 S- 0 0 127 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.437 121.1-107.5 -77.2 0.4 28.2 -1.4 -23.8 80 104 A G S < S+ 0 0 48 -3,-1.2 2,-0.2 1,-0.3 -2,-0.1 0.427 79.8 126.3 89.1 0.6 30.9 -1.6 -21.1 81 105 A S - 0 0 48 1,-0.1 -4,-3.3 -5,-0.1 -1,-0.3 -0.588 63.5-105.3 -90.3 154.8 28.6 -0.2 -18.3 82 106 A K B -A 76 0C 117 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.453 14.3-133.7 -76.5 148.0 27.9 -2.0 -15.0 83 107 A W > - 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