==== 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 2NTP . 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) . 30166.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 489 71.5 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 . 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 . 90 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 8.8 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 . 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 0 150 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 116.0 -9.1 -27.8 -7.4 2 26 A T + 0 0 93 2,-0.0 2,-0.3 340,-0.0 0, 0.0 -0.996 360.0 174.5-134.4 129.6 -5.7 -26.6 -8.8 3 27 A T - 0 0 119 -2,-0.4 2,-0.4 0, 0.0 33,-0.1 -0.920 23.1-128.2-132.2 156.6 -4.7 -26.4 -12.5 4 28 A Y - 0 0 75 -2,-0.3 33,-0.2 1,-0.1 3,-0.1 -0.897 5.8-162.1-111.3 134.4 -1.7 -25.1 -14.5 5 29 A N S S+ 0 0 89 31,-2.0 2,-0.3 -2,-0.4 32,-0.2 0.785 83.7 9.1 -77.2 -31.7 -1.8 -22.8 -17.4 6 30 A A E -a 37 0A 6 30,-1.5 32,-2.4 2,-0.0 2,-0.4 -0.988 64.9-150.3-147.9 152.2 1.7 -23.7 -18.5 7 31 A V E -a 38 0A 36 9,-0.3 11,-3.3 -2,-0.3 2,-0.4 -0.991 6.1-159.0-127.3 135.0 4.3 -26.3 -17.6 8 32 A V E +ab 39 18A 0 30,-3.2 32,-3.2 -2,-0.4 2,-0.3 -0.941 21.9 161.0-111.0 133.4 8.1 -25.9 -17.7 9 33 A S - 0 0 3 9,-2.2 33,-0.1 -2,-0.4 32,-0.1 -0.990 44.4-137.1-149.0 156.5 10.4 -29.0 -17.9 10 34 A K S S+ 0 0 119 31,-0.5 2,-0.3 -2,-0.3 -1,-0.1 0.713 86.7 77.6 -79.9 -24.7 13.9 -30.0 -18.8 11 35 A S > - 0 0 66 1,-0.1 3,-0.6 2,-0.0 4,-0.2 -0.704 61.5-157.8 -96.1 138.4 12.7 -33.2 -20.5 12 36 A S G > S+ 0 0 119 -2,-0.3 3,-0.5 1,-0.2 -1,-0.1 0.560 92.7 74.7 -81.2 -11.9 11.1 -33.4 -24.0 13 37 A S G 3 S+ 0 0 117 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 0.618 79.5 72.6 -73.9 -15.9 9.6 -36.7 -22.7 14 38 A D G < S- 0 0 67 -3,-0.6 2,-0.6 1,-0.2 -1,-0.2 0.849 94.1-148.4 -66.7 -37.1 7.1 -34.7 -20.6 15 39 A G < + 0 0 53 -3,-0.5 2,-1.6 -4,-0.2 -1,-0.2 -0.901 68.4 32.9 114.8-110.1 5.2 -33.7 -23.8 16 40 A K S S+ 0 0 210 -2,-0.6 -9,-0.3 -3,-0.1 2,-0.3 -0.417 90.4 126.8 -87.8 61.7 3.4 -30.3 -24.1 17 41 A T - 0 0 39 -2,-1.6 -9,-0.2 -6,-0.1 2,-0.2 -0.839 59.3-114.8-122.3 153.9 5.9 -28.3 -21.9 18 42 A F B -b 8 0A 69 -11,-3.3 -9,-2.2 -2,-0.3 3,-0.1 -0.601 13.5-146.1 -82.5 147.3 8.0 -25.2 -22.3 19 43 A K S S+ 0 0 176 -2,-0.2 2,-0.3 -11,-0.2 -1,-0.1 0.817 82.4 35.1 -82.0 -34.4 11.8 -25.4 -22.3 20 44 A T S > S- 0 0 44 1,-0.1 4,-1.6 24,-0.1 -1,-0.1 -0.915 70.3-134.2-123.4 151.0 12.4 -22.1 -20.5 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.882 107.9 58.7 -66.2 -40.5 10.5 -20.2 -17.7 22 46 A A H > S+ 0 0 42 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.881 105.8 49.0 -54.9 -42.6 10.8 -16.9 -19.7 23 47 A D H > S+ 0 0 88 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.899 110.8 49.7 -65.4 -42.7 9.0 -18.5 -22.7 24 48 A A H < S+ 0 0 0 -4,-1.6 4,-0.4 2,-0.2 -2,-0.2 0.902 112.8 47.1 -62.7 -43.3 6.2 -19.8 -20.4 25 49 A I H >< S+ 0 0 25 -4,-2.6 3,-1.2 1,-0.2 -2,-0.2 0.910 111.6 50.3 -64.1 -44.4 5.7 -16.4 -18.8 26 50 A A H 3< S+ 0 0 79 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.830 99.9 66.7 -62.4 -33.1 5.7 -14.7 -22.2 27 51 A S T 3< S+ 0 0 56 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.662 77.2 110.3 -61.8 -20.1 3.0 -17.2 -23.4 28 52 A A S < S- 0 0 13 -3,-1.2 3,-0.1 -4,-0.4 7,-0.1 -0.333 78.6-108.4 -63.2 135.1 0.5 -15.7 -20.9 29 53 A P - 0 0 77 0, 0.0 4,-0.1 0, 0.0 -1,-0.1 -0.314 42.6 -94.5 -61.4 145.9 -2.4 -13.7 -22.5 30 54 A A S S+ 0 0 108 2,-0.1 2,-0.3 22,-0.0 3,-0.1 -0.367 88.3 50.2 -59.5 138.0 -2.2 -9.9 -21.9 31 55 A G S S- 0 0 47 1,-0.1 22,-0.3 -3,-0.1 -3,-0.0 -0.935 93.4 -71.2 132.3-154.8 -4.2 -8.8 -18.9 32 56 A S S S+ 0 0 77 -2,-0.3 -1,-0.1 20,-0.1 3,-0.1 0.207 72.4 124.6-137.7 13.3 -4.7 -9.7 -15.2 33 57 A T S S- 0 0 91 1,-0.1 -2,-0.0 -4,-0.1 0, 0.0 -0.462 78.1 -83.1 -64.8 148.2 -6.5 -13.0 -15.0 34 58 A P - 0 0 75 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.315 46.0-168.9 -59.1 136.5 -4.5 -15.5 -12.9 35 59 A F E - c 0 55A 13 19,-2.1 21,-2.6 -3,-0.1 2,-0.5 -0.977 3.3-167.8-130.4 118.6 -1.7 -17.3 -14.8 36 60 A V E - c 0 56A 15 -2,-0.4 -31,-2.0 19,-0.2 -30,-1.5 -0.924 2.1-167.3-116.8 124.8 -0.1 -20.3 -13.0 37 61 A I E -ac 6 57A 0 19,-3.0 21,-2.8 -2,-0.5 2,-0.5 -0.942 10.1-150.5-116.3 124.1 3.1 -22.0 -14.2 38 62 A L E -ac 7 58A 24 -32,-2.4 -30,-3.2 -2,-0.5 2,-0.6 -0.805 10.8-160.5 -88.8 129.9 4.4 -25.3 -12.9 39 63 A I E -ac 8 59A 1 19,-2.9 21,-2.3 -2,-0.5 22,-0.3 -0.939 10.3-146.0-113.8 108.6 8.2 -25.6 -13.1 40 64 A K - 0 0 66 -32,-3.2 19,-0.0 -2,-0.6 -33,-0.0 -0.323 42.0 -68.2 -69.7 156.4 9.5 -29.2 -13.0 41 65 A N S S+ 0 0 64 24,-0.1 -31,-0.5 -32,-0.1 24,-0.3 -0.075 85.9 95.2 -47.3 137.1 12.8 -30.0 -11.2 42 66 A G E S-d 65 0A 17 22,-2.8 24,-2.8 -3,-0.1 2,-0.7 -0.796 75.1 -88.2 155.4 164.3 15.9 -28.6 -12.9 43 67 A V E -d 66 0A 75 -2,-0.2 2,-0.8 22,-0.2 24,-0.2 -0.917 37.5-161.9-102.9 113.4 18.4 -25.7 -12.9 44 68 A Y E -d 67 0A 1 22,-3.4 24,-2.4 -2,-0.7 2,-1.7 -0.861 8.1-153.1-101.0 107.6 17.1 -22.9 -15.1 45 69 A N E +d 68 0A 128 -2,-0.8 2,-0.3 22,-0.2 24,-0.2 -0.600 50.3 126.6 -82.1 82.9 19.9 -20.5 -16.1 46 70 A E - 0 0 25 -2,-1.7 2,-0.4 22,-0.5 -2,-0.1 -0.964 53.6-144.6-141.5 150.3 17.6 -17.5 -16.7 47 71 A R - 0 0 88 -2,-0.3 2,-0.4 2,-0.0 44,-0.2 -0.982 29.0-165.7-114.7 133.4 17.1 -13.9 -15.7 48 72 A L E -t 91 0B 8 42,-2.4 44,-2.5 -2,-0.4 2,-0.5 -0.937 20.6-166.9-126.7 141.2 13.4 -12.8 -15.4 49 73 A T E -t 92 0B 91 -2,-0.4 2,-0.7 42,-0.2 44,-0.2 -0.989 17.7-151.8-124.6 119.5 11.5 -9.6 -15.2 50 74 A I E +t 93 0B 2 42,-3.2 44,-2.7 -2,-0.5 48,-0.1 -0.825 32.3 152.1 -97.4 115.6 7.9 -9.9 -14.2 51 75 A T + 0 0 107 -2,-0.7 2,-0.5 42,-0.1 45,-0.2 0.409 46.2 95.3-120.4 -5.2 5.6 -7.2 -15.6 52 76 A R S > S- 0 0 27 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.809 72.6-127.9 -93.7 127.0 2.3 -9.1 -15.8 53 77 A N T 3 S+ 0 0 62 -2,-0.5 44,-0.2 -22,-0.3 -2,-0.1 -0.344 86.8 22.5 -66.0 148.7 -0.1 -8.8 -12.8 54 78 A N T 3 S+ 0 0 41 42,-2.4 -19,-2.1 1,-0.2 2,-0.4 0.831 82.2 152.6 64.8 35.2 -1.5 -12.0 -11.2 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.6 41,-0.4 2,-0.4 -0.820 22.7-168.6 -97.7 140.2 1.4 -14.3 -12.3 56 80 A H E -ce 36 99A 15 -21,-2.6 -19,-3.0 -2,-0.4 2,-0.4 -0.994 9.6-163.4-138.6 125.7 2.2 -17.3 -10.2 57 81 A L E -ce 37 100A 4 42,-2.7 44,-1.8 -2,-0.4 2,-0.4 -0.915 5.6-174.6-109.5 134.6 5.1 -19.7 -10.3 58 82 A K E -ce 38 101A 64 -21,-2.8 -19,-2.9 -2,-0.4 44,-0.2 -0.965 10.9-153.8-130.6 114.7 5.1 -23.1 -8.6 59 83 A G E -c 39 0A 3 42,-3.2 -19,-0.2 -2,-0.4 3,-0.2 -0.498 24.6-121.9 -82.6 155.2 8.2 -25.3 -8.5 60 84 A E S S- 0 0 103 -21,-2.3 2,-0.3 1,-0.3 -20,-0.1 0.853 94.0 -11.4 -61.6 -37.7 8.1 -29.1 -8.2 61 85 A S > - 0 0 39 41,-0.5 4,-2.4 -22,-0.3 -1,-0.3 -0.957 58.8-126.6-160.2 146.9 10.2 -28.8 -5.1 62 86 A R T 4 S+ 0 0 65 -2,-0.3 86,-0.1 1,-0.2 42,-0.1 0.913 113.4 50.7 -60.5 -43.3 12.3 -26.1 -3.3 63 87 A N T 4 S+ 0 0 148 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.844 123.2 27.5 -62.0 -35.0 15.3 -28.4 -3.3 64 88 A G T 4 S+ 0 0 23 1,-0.1 -22,-2.8 38,-0.1 2,-0.8 0.610 100.6 76.9-111.1 -18.7 15.1 -29.3 -7.0 65 89 A A E < +d 42 0A 1 -4,-2.4 39,-2.8 -24,-0.3 2,-0.4 -0.874 63.4 173.1-101.8 105.9 13.5 -26.4 -8.9 66 90 A V E -df 43 104A 11 -24,-2.8 -22,-3.4 -2,-0.8 2,-0.5 -0.943 27.2-166.1-124.3 132.4 16.1 -23.7 -9.3 67 91 A I E +df 44 105A 2 37,-2.9 39,-2.7 -2,-0.4 2,-0.3 -0.982 31.8 165.9-113.0 119.9 16.2 -20.4 -11.1 68 92 A A E +df 45 106A 1 -24,-2.4 -22,-0.5 -2,-0.5 2,-0.3 -0.993 19.0 159.4-144.8 140.8 19.8 -19.1 -11.2 69 93 A A E - f 0 107A 3 37,-1.4 39,-2.2 -2,-0.3 2,-0.7 -0.968 32.7-126.8-153.6 152.6 22.1 -16.6 -12.9 70 94 A A + 0 0 63 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.893 45.4 141.9-105.7 110.2 25.4 -15.0 -12.1 71 95 A T - 0 0 8 -2,-0.7 2,-0.2 17,-0.2 38,-0.2 -0.920 24.9-168.6-150.0 119.8 25.5 -11.2 -12.2 72 96 A A > - 0 0 0 -2,-0.3 3,-1.4 58,-0.1 11,-0.4 -0.687 38.5-111.8 -98.4 162.3 27.2 -8.7 -9.9 73 97 A A T 3 S+ 0 0 2 56,-2.8 11,-2.6 54,-0.3 10,-0.4 0.856 121.9 50.4 -54.4 -36.4 26.6 -4.9 -9.9 74 98 A G T 3 S+ 0 0 13 53,-2.2 -1,-0.3 55,-0.3 2,-0.2 0.436 81.4 116.4 -86.7 -2.4 30.1 -4.5 -11.3 75 99 A T < - 0 0 40 -3,-1.4 8,-2.0 52,-0.2 2,-0.3 -0.487 67.2-124.9 -63.8 135.2 29.5 -7.1 -14.1 76 100 A L B -A 82 0C 108 6,-0.2 6,-0.2 -2,-0.2 -1,-0.1 -0.665 15.9-145.3 -92.3 140.2 29.8 -5.2 -17.4 77 101 A K > - 0 0 86 4,-3.3 3,-0.9 -2,-0.3 -1,-0.1 -0.135 41.8 -85.5 -80.8-173.5 27.2 -5.1 -20.2 78 102 A S T 3 S+ 0 0 135 1,-0.2 -2,-0.0 2,-0.1 -1,-0.0 0.870 129.0 53.7 -63.7 -40.2 27.9 -5.0 -23.9 79 103 A D T 3 S- 0 0 124 2,-0.1 -1,-0.2 1,-0.1 3,-0.1 0.466 120.7-108.2 -76.1 -1.9 28.2 -1.2 -24.0 80 104 A G S < S+ 0 0 49 -3,-0.9 2,-0.2 1,-0.3 -2,-0.1 0.467 79.3 127.5 88.1 3.1 30.9 -1.5 -21.2 81 105 A S - 0 0 49 1,-0.1 -4,-3.3 -5,-0.0 -1,-0.3 -0.576 63.2-104.1 -89.5 156.4 28.5 -0.1 -18.5 82 106 A K B -A 76 0C 114 -6,-0.2 -6,-0.2 -2,-0.2 -8,-0.2 -0.474 13.5-135.0 -77.6 147.8 27.9 -1.8 -15.2 83 107 A W > - 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