==== 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 08-NOV-06 2NTQ . 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) . 30074.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 481 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 226 33.0 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 . 86 12.6 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 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 . 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 0 145 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 96.6 -8.7 -27.2 -7.0 2 26 A T + 0 0 98 2,-0.0 2,-0.3 0, 0.0 0, 0.0 -0.992 360.0 164.4-131.3 126.5 -5.3 -26.6 -8.6 3 27 A T - 0 0 120 -2,-0.4 2,-0.4 0, 0.0 33,-0.1 -0.975 26.3-131.3-139.6 150.4 -4.6 -26.3 -12.3 4 28 A Y - 0 0 72 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.893 8.0-162.0-112.2 132.0 -1.7 -25.0 -14.4 5 29 A N S S+ 0 0 91 31,-1.9 2,-0.3 -2,-0.4 32,-0.2 0.755 85.3 6.7 -72.8 -28.5 -1.9 -22.6 -17.4 6 30 A A E -a 37 0A 6 30,-1.4 32,-2.4 2,-0.0 2,-0.4 -0.986 64.3-148.5-154.0 151.1 1.7 -23.6 -18.4 7 31 A V E -a 38 0A 35 9,-0.4 11,-3.1 -2,-0.3 2,-0.4 -0.991 7.8-155.6-126.4 133.5 4.3 -26.2 -17.5 8 32 A V E +ab 39 18A 0 30,-3.1 32,-2.8 -2,-0.4 2,-0.3 -0.916 23.3 166.0-107.0 134.6 8.1 -25.7 -17.7 9 33 A S - 0 0 6 9,-2.5 33,-0.1 -2,-0.4 32,-0.1 -0.995 44.7-142.6-148.9 150.1 10.3 -28.8 -18.0 10 34 A K S S+ 0 0 119 31,-0.4 2,-0.4 -2,-0.3 -1,-0.1 0.606 87.5 80.9 -80.0 -16.6 13.9 -29.9 -18.9 11 35 A S - 0 0 63 1,-0.1 3,-0.4 -3,-0.0 4,-0.2 -0.781 58.7-164.5 -98.7 133.9 12.4 -33.0 -20.6 12 36 A S S > S+ 0 0 119 -2,-0.4 3,-1.0 1,-0.2 5,-0.2 0.747 97.0 61.8 -77.5 -27.8 10.9 -33.1 -24.1 13 37 A S T 3 S+ 0 0 116 1,-0.2 -1,-0.2 -3,-0.1 3,-0.1 0.503 81.9 83.7 -73.6 -6.8 9.4 -36.4 -23.1 14 38 A D T 3 S- 0 0 63 -3,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.769 98.1-127.1 -68.4 -28.1 7.4 -34.5 -20.3 15 39 A G S < S+ 0 0 51 -3,-1.0 2,-1.8 -4,-0.2 -1,-0.2 -0.963 70.3 11.0 125.1-133.7 4.8 -33.6 -22.9 16 40 A K S S+ 0 0 211 -2,-0.4 -9,-0.4 -3,-0.1 2,-0.3 -0.496 92.4 140.0 -84.5 69.5 3.3 -30.2 -23.9 17 41 A T - 0 0 36 -2,-1.8 2,-0.3 -5,-0.2 -9,-0.2 -0.763 53.2-118.3-120.3 155.9 5.9 -28.2 -21.9 18 42 A F B -b 8 0A 67 -11,-3.1 -9,-2.5 -2,-0.3 3,-0.1 -0.675 14.3-145.9 -86.6 146.6 8.0 -25.0 -22.3 19 43 A K S S+ 0 0 168 -2,-0.3 2,-0.3 -11,-0.2 -1,-0.1 0.812 82.4 36.2 -81.9 -33.5 11.8 -25.2 -22.3 20 44 A T S > S- 0 0 44 1,-0.1 4,-1.7 24,-0.1 5,-0.1 -0.906 70.9-133.9-121.2 151.9 12.3 -21.9 -20.5 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.6 2,-0.2 5,-0.2 0.891 109.3 57.9 -65.5 -41.2 10.5 -20.1 -17.7 22 46 A A H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.896 105.7 50.1 -54.7 -43.8 10.8 -16.8 -19.7 23 47 A D H > S+ 0 0 89 2,-0.2 4,-1.5 1,-0.2 -1,-0.2 0.911 110.4 49.1 -60.7 -46.4 8.9 -18.5 -22.6 24 48 A A H < S+ 0 0 0 -4,-1.7 4,-0.4 2,-0.2 -2,-0.2 0.909 112.8 47.4 -61.2 -43.4 6.1 -19.8 -20.3 25 49 A I H >< S+ 0 0 26 -4,-2.6 3,-1.2 1,-0.2 -1,-0.2 0.905 110.5 52.3 -64.2 -43.1 5.7 -16.3 -18.7 26 50 A A H 3< S+ 0 0 80 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.789 99.0 65.3 -62.8 -29.8 5.6 -14.6 -22.2 27 51 A S T 3< S+ 0 0 59 -4,-1.5 -1,-0.2 -3,-0.1 -2,-0.2 0.616 77.3 111.7 -70.2 -14.6 2.9 -17.0 -23.4 28 52 A A S < S- 0 0 14 -3,-1.2 3,-0.1 -4,-0.4 7,-0.1 -0.357 77.8-108.7 -62.9 136.2 0.4 -15.5 -20.9 29 53 A P - 0 0 75 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.338 42.3 -93.9 -62.4 147.1 -2.4 -13.6 -22.4 30 54 A A S S+ 0 0 108 2,-0.1 2,-0.3 22,-0.0 3,-0.1 -0.372 89.1 49.5 -59.1 138.5 -2.3 -9.8 -21.9 31 55 A G S S- 0 0 47 1,-0.1 22,-0.3 -3,-0.1 -3,-0.0 -0.936 94.0 -70.9 132.3-152.7 -4.2 -8.7 -18.8 32 56 A S S S+ 0 0 76 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.198 72.0 125.8-140.2 12.9 -4.7 -9.6 -15.2 33 57 A T S S- 0 0 88 1,-0.1 2,-0.0 -3,-0.1 -2,-0.0 -0.463 77.5 -84.2 -63.3 147.9 -6.5 -12.9 -15.0 34 58 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.340 45.4-168.2 -60.5 136.7 -4.5 -15.4 -12.9 35 59 A F E - c 0 55A 12 19,-2.1 21,-2.6 -3,-0.1 2,-0.5 -0.981 3.3-168.7-129.8 119.3 -1.7 -17.2 -14.7 36 60 A V E - c 0 56A 15 -2,-0.4 -31,-1.9 19,-0.2 -30,-1.4 -0.932 1.6-167.3-118.3 126.2 -0.1 -20.2 -12.9 37 61 A I E -ac 6 57A 0 19,-3.0 21,-2.8 -2,-0.5 2,-0.5 -0.952 10.5-149.7-118.3 122.8 3.1 -21.9 -14.1 38 62 A L E -ac 7 58A 23 -32,-2.4 -30,-3.1 -2,-0.5 2,-0.6 -0.785 11.2-159.3 -86.8 131.2 4.4 -25.2 -12.9 39 63 A I E -ac 8 59A 2 19,-3.0 21,-2.5 -2,-0.5 22,-0.3 -0.935 9.8-146.4-114.6 107.8 8.2 -25.5 -13.0 40 64 A K - 0 0 52 -32,-2.8 19,-0.0 -2,-0.6 21,-0.0 -0.308 42.1 -69.1 -68.2 156.2 9.5 -29.0 -12.9 41 65 A N S S+ 0 0 64 24,-0.1 -31,-0.4 18,-0.1 24,-0.3 -0.081 85.8 94.2 -48.0 139.6 12.8 -29.9 -11.2 42 66 A G E S-d 65 0A 18 22,-2.8 24,-2.8 -3,-0.1 2,-0.6 -0.775 75.0 -87.9 153.0 163.8 15.9 -28.5 -12.9 43 67 A V E -d 66 0A 72 -2,-0.2 2,-0.7 22,-0.2 24,-0.2 -0.923 36.9-162.3-101.5 117.6 18.4 -25.5 -12.9 44 68 A Y E -d 67 0A 1 22,-3.3 24,-2.4 -2,-0.6 2,-1.7 -0.894 8.3-153.0-105.4 107.8 17.1 -22.8 -15.2 45 69 A N E +d 68 0A 130 -2,-0.7 2,-0.3 22,-0.2 24,-0.2 -0.622 50.5 125.8 -81.8 83.9 19.9 -20.4 -16.0 46 70 A E - 0 0 25 -2,-1.7 2,-0.4 22,-0.6 -2,-0.1 -0.972 54.2-143.2-142.9 149.8 17.6 -17.4 -16.7 47 71 A R - 0 0 87 -2,-0.3 2,-0.4 2,-0.0 44,-0.2 -0.979 28.9-164.3-113.5 132.4 17.1 -13.8 -15.6 48 72 A L E -t 91 0B 8 42,-2.4 44,-2.7 -2,-0.4 2,-0.5 -0.923 20.3-167.4-123.4 141.3 13.5 -12.7 -15.3 49 73 A T E -t 92 0B 91 -2,-0.4 2,-0.6 42,-0.2 44,-0.2 -0.981 18.2-151.6-123.8 117.5 11.6 -9.4 -15.1 50 74 A I E +t 93 0B 2 42,-3.3 44,-2.7 -2,-0.5 48,-0.1 -0.797 32.4 152.3 -94.6 115.8 7.9 -9.8 -14.1 51 75 A T + 0 0 105 -2,-0.6 2,-0.6 42,-0.1 45,-0.1 0.395 46.1 94.6-120.8 -3.9 5.6 -7.1 -15.5 52 76 A R S > S- 0 0 28 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.830 72.6-128.9 -95.5 125.1 2.4 -9.0 -15.7 53 77 A N T 3 S+ 0 0 61 -2,-0.6 44,-0.2 -22,-0.3 -2,-0.1 -0.305 86.6 24.3 -62.9 150.3 -0.0 -8.7 -12.7 54 78 A N T 3 S+ 0 0 41 42,-2.3 -19,-2.1 1,-0.2 2,-0.4 0.837 82.3 152.9 63.5 36.2 -1.4 -11.8 -11.1 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.7 41,-0.4 2,-0.4 -0.817 22.5-168.9 -97.0 140.4 1.4 -14.1 -12.2 56 80 A H E -ce 36 99A 15 -21,-2.6 -19,-3.0 -2,-0.4 2,-0.4 -0.990 8.9-164.6-139.1 123.8 2.2 -17.2 -10.1 57 81 A L E -ce 37 100A 4 42,-2.7 44,-1.8 -2,-0.4 2,-0.4 -0.902 5.3-174.0-106.8 136.3 5.2 -19.6 -10.2 58 82 A K E -ce 38 101A 59 -21,-2.8 -19,-3.0 -2,-0.4 44,-0.2 -0.960 10.9-152.4-132.1 115.1 5.2 -23.0 -8.5 59 83 A G E -c 39 0A 2 42,-3.1 -19,-0.2 -2,-0.4 3,-0.2 -0.493 24.4-122.9 -80.5 153.6 8.3 -25.2 -8.4 60 84 A E S S- 0 0 104 -21,-2.5 2,-0.3 1,-0.3 -20,-0.1 0.861 94.6 -12.5 -59.6 -37.3 8.1 -29.0 -8.2 61 85 A S > - 0 0 37 41,-0.4 4,-2.5 -22,-0.3 -1,-0.3 -0.953 58.6-125.4-161.4 147.4 10.3 -28.7 -5.0 62 86 A R T 4 S+ 0 0 63 -2,-0.3 86,-0.1 1,-0.2 -1,-0.1 0.911 113.8 50.4 -59.0 -42.8 12.3 -26.0 -3.3 63 87 A N T 4 S+ 0 0 150 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.845 122.9 28.5 -63.1 -34.0 15.3 -28.3 -3.3 64 88 A G T 4 S+ 0 0 23 1,-0.1 -22,-2.8 38,-0.1 2,-0.7 0.637 100.5 75.3-111.5 -20.6 15.1 -29.1 -7.0 65 89 A A E < +d 42 0A 1 -4,-2.5 39,-2.8 -24,-0.3 2,-0.4 -0.881 63.3 174.1-101.3 108.6 13.5 -26.3 -9.0 66 90 A V E -df 43 104A 11 -24,-2.8 -22,-3.3 -2,-0.7 2,-0.5 -0.948 26.5-165.9-124.6 132.4 16.1 -23.5 -9.3 67 91 A I E +df 44 105A 1 37,-2.9 39,-2.7 -2,-0.4 2,-0.3 -0.985 32.2 165.1-113.6 119.8 16.2 -20.2 -11.1 68 92 A A E +df 45 106A 1 -24,-2.4 -22,-0.6 -2,-0.5 2,-0.3 -0.991 19.0 159.8-144.6 141.9 19.8 -19.0 -11.2 69 93 A A E - f 0 107A 4 37,-1.4 39,-2.5 -2,-0.3 2,-0.7 -0.967 32.9-125.6-154.9 154.0 22.1 -16.5 -12.9 70 94 A A + 0 0 64 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.900 45.9 141.5-106.8 109.4 25.5 -14.9 -12.1 71 95 A T - 0 0 8 -2,-0.7 2,-0.2 17,-0.2 38,-0.2 -0.916 25.2-168.6-149.8 120.5 25.5 -11.1 -12.2 72 96 A A > - 0 0 0 -2,-0.3 3,-1.5 58,-0.1 11,-0.4 -0.679 38.6-112.0 -97.7 161.4 27.3 -8.6 -9.9 73 97 A A T 3 S+ 0 0 2 56,-3.0 11,-2.7 54,-0.3 10,-0.4 0.874 122.1 50.3 -54.6 -38.2 26.6 -4.8 -9.8 74 98 A G T 3 S+ 0 0 12 53,-2.2 -1,-0.3 55,-0.3 2,-0.2 0.409 81.3 117.1 -84.6 -0.7 30.1 -4.4 -11.3 75 99 A T < - 0 0 42 -3,-1.5 8,-1.9 52,-0.2 2,-0.3 -0.505 67.9-123.3 -65.5 135.3 29.5 -7.0 -14.1 76 100 A L B -A 82 0C 107 6,-0.2 6,-0.2 -2,-0.2 -1,-0.1 -0.672 16.4-142.2 -91.7 137.4 29.9 -5.1 -17.4 77 101 A K > - 0 0 85 4,-3.5 3,-1.1 -2,-0.3 -1,-0.1 -0.127 40.2 -88.5 -75.8-178.0 27.2 -4.9 -20.1 78 102 A S T 3 S+ 0 0 135 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.873 129.7 53.3 -62.0 -40.1 27.8 -5.0 -23.8 79 103 A D T 3 S- 0 0 124 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.469 121.7-108.8 -75.7 -1.8 28.2 -1.2 -23.9 80 104 A G S < S+ 0 0 47 -3,-1.1 2,-0.2 1,-0.3 -2,-0.1 0.452 78.9 126.5 89.0 1.7 30.8 -1.5 -21.2 81 105 A S - 0 0 52 1,-0.1 -4,-3.5 -5,-0.1 -1,-0.3 -0.582 64.1-102.2 -89.4 156.0 28.6 0.0 -18.4 82 106 A K B -A 76 0C 117 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.428 14.6-134.2 -76.3 149.4 27.9 -1.7 -15.1 83 107 A W > - 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