==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE (ASPARTYL ESTERASE) 05-JUL-99 1QJV . COMPND 2 MOLECULE: PECTIN METHYLESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ERWINIA CHRYSANTHEMI; . AUTHOR J.JENKINS,O.MAYANS,D.SMITH,K.WORBOYS,R.PICKERSGILL . 684 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 29253.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 490 71.6 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 . 26 3.8 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 . 3 0.4 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 . 100 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 8.3 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 . 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 . 3 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,-0.7 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 69.3 -8.5 -30.5 -6.5 2 26 A T - 0 0 93 340,-0.0 2,-0.5 2,-0.0 0, 0.0 -0.757 360.0-167.2 -87.7 113.1 -5.1 -29.0 -7.3 3 27 A T - 0 0 102 -2,-0.7 2,-0.5 34,-0.0 33,-0.2 -0.871 11.7-148.5-108.7 129.9 -4.7 -28.7 -11.1 4 28 A Y - 0 0 73 -2,-0.5 33,-0.2 1,-0.1 3,-0.1 -0.844 4.9-164.6 -98.1 124.5 -1.5 -28.1 -13.0 5 29 A N S S+ 0 0 83 31,-1.9 2,-0.3 -2,-0.5 32,-0.2 0.743 79.6 9.9 -75.9 -23.6 -1.8 -26.1 -16.2 6 30 A A E -a 37 0A 5 30,-1.6 32,-2.4 -3,-0.1 2,-0.4 -0.989 64.0-149.2-154.4 154.3 1.7 -27.2 -17.2 7 31 A V E -a 38 0A 36 -2,-0.3 11,-3.6 9,-0.3 2,-0.4 -0.997 7.6-162.1-131.5 130.3 4.5 -29.6 -16.0 8 32 A V E +ab 39 18A 0 30,-3.2 32,-3.5 -2,-0.4 2,-0.3 -0.913 22.9 155.1-109.3 136.9 8.2 -29.1 -16.4 9 33 A S - 0 0 2 9,-2.5 33,-0.1 -2,-0.4 32,-0.1 -0.987 52.1-121.9-156.2 162.4 10.6 -32.0 -16.0 10 34 A K S S+ 0 0 121 31,-0.5 2,-0.3 -2,-0.3 9,-0.1 0.615 84.6 100.4 -79.2 -14.0 14.0 -33.2 -17.0 11 35 A S - 0 0 55 1,-0.1 3,-0.3 7,-0.1 6,-0.2 -0.580 52.8-168.1 -78.2 129.5 12.4 -36.3 -18.7 12 36 A S S S+ 0 0 123 -2,-0.3 -1,-0.1 1,-0.2 7,-0.0 0.145 99.7 51.7 -91.6 15.9 11.9 -36.3 -22.5 13 37 A S S S+ 0 0 109 3,-0.0 -1,-0.2 1,-0.0 3,-0.1 0.306 76.7 94.8-130.7 -1.8 9.8 -39.3 -21.5 14 38 A D S S- 0 0 70 -3,-0.3 2,-0.4 1,-0.2 -2,-0.1 0.537 93.7-120.3 -72.7 -5.5 7.6 -37.8 -18.8 15 39 A G S S+ 0 0 55 1,-0.1 2,-0.9 2,-0.1 -1,-0.2 -0.869 74.8 2.8 110.5-138.0 5.1 -37.2 -21.6 16 40 A K S S+ 0 0 213 -2,-0.4 -9,-0.3 -3,-0.1 2,-0.1 -0.167 97.2 132.6 -82.7 41.2 3.6 -33.9 -22.7 17 41 A T - 0 0 30 -2,-0.9 2,-0.3 -6,-0.2 -9,-0.2 -0.455 58.3-109.8 -91.9 163.0 5.8 -32.0 -20.3 18 42 A F B -b 8 0A 59 -11,-3.6 -9,-2.5 -2,-0.1 -7,-0.1 -0.650 10.5-146.9 -91.7 151.6 8.0 -28.9 -20.8 19 43 A K S S+ 0 0 160 -2,-0.3 2,-0.3 -11,-0.2 -1,-0.1 0.829 82.8 30.2 -84.9 -36.4 11.8 -29.1 -20.9 20 44 A T S > S- 0 0 46 1,-0.1 4,-1.5 24,-0.1 -1,-0.1 -0.870 73.5-127.1-124.0 159.3 12.3 -25.6 -19.4 21 45 A I H > S+ 0 0 0 -2,-0.3 4,-2.8 1,-0.2 5,-0.2 0.894 108.5 59.7 -69.9 -37.8 10.4 -23.4 -17.0 22 46 A A H > S+ 0 0 41 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.891 105.7 48.0 -58.5 -43.1 10.4 -20.4 -19.4 23 47 A D H > S+ 0 0 84 2,-0.2 4,-1.2 1,-0.2 -1,-0.2 0.893 110.6 50.8 -64.0 -44.4 8.6 -22.5 -22.1 24 48 A A H >< S+ 0 0 0 -4,-1.5 3,-0.7 1,-0.2 4,-0.3 0.940 112.5 47.1 -59.0 -45.8 6.0 -23.7 -19.6 25 49 A I H >< S+ 0 0 31 -4,-2.8 3,-1.6 1,-0.2 -2,-0.2 0.898 109.4 54.0 -61.6 -41.7 5.4 -20.1 -18.5 26 50 A A H 3< S+ 0 0 81 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.701 97.7 65.2 -68.7 -19.1 5.2 -19.0 -22.2 27 51 A S T << S+ 0 0 53 -4,-1.2 -1,-0.3 -3,-0.7 -2,-0.2 0.554 79.2 111.1 -76.6 -10.6 2.5 -21.6 -22.8 28 52 A A S < S- 0 0 15 -3,-1.6 3,-0.1 -4,-0.3 2,-0.1 -0.427 77.9-112.1 -67.0 135.5 0.2 -19.6 -20.4 29 53 A P - 0 0 71 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.422 41.9 -97.6 -67.9 144.4 -2.7 -17.9 -22.1 30 54 A A S S+ 0 0 104 2,-0.1 2,-0.3 -2,-0.1 3,-0.2 -0.221 87.3 47.6 -58.6 152.7 -2.4 -14.1 -22.0 31 55 A G S S- 0 0 54 1,-0.1 22,-0.3 -3,-0.1 -3,-0.0 -0.854 98.5 -66.9 119.0-150.5 -4.3 -12.4 -19.2 32 56 A S S S+ 0 0 74 -2,-0.3 -1,-0.1 20,-0.1 -2,-0.1 0.103 73.2 129.6-138.6 20.2 -4.6 -13.0 -15.5 33 57 A T S S- 0 0 84 -3,-0.2 2,-0.0 -4,-0.2 -2,-0.0 -0.510 74.8 -87.1 -69.6 149.9 -6.4 -16.2 -15.0 34 58 A P - 0 0 73 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.329 45.0-166.9 -62.4 139.9 -4.4 -18.4 -12.5 35 59 A F E - c 0 55A 10 19,-2.0 21,-2.6 -3,-0.1 2,-0.5 -0.977 1.0-165.0-132.5 120.0 -1.7 -20.5 -14.1 36 60 A V E - c 0 56A 15 -2,-0.4 -31,-1.9 -33,-0.2 -30,-1.6 -0.901 2.8-169.4-113.8 128.7 0.0 -23.3 -12.2 37 61 A I E -ac 6 57A 0 19,-2.8 21,-3.0 -2,-0.5 2,-0.5 -0.962 10.8-152.0-120.4 120.7 3.2 -25.0 -13.2 38 62 A L E -ac 7 58A 26 -32,-2.4 -30,-3.2 -2,-0.5 2,-0.7 -0.795 11.4-157.8 -87.2 129.7 4.6 -28.2 -11.5 39 63 A I E -ac 8 59A 0 19,-3.3 21,-2.5 -2,-0.5 22,-0.3 -0.936 11.4-142.7-112.1 106.5 8.3 -28.3 -11.8 40 64 A K - 0 0 52 -32,-3.5 19,-0.0 -2,-0.7 -33,-0.0 -0.281 42.7 -70.6 -62.5 154.4 9.6 -31.9 -11.4 41 65 A N S S+ 0 0 65 24,-0.1 -31,-0.5 18,-0.1 24,-0.3 -0.113 85.9 96.5 -48.5 138.0 12.9 -32.4 -9.5 42 66 A G E S-d 65 0A 18 22,-3.0 24,-2.8 -3,-0.1 2,-0.7 -0.828 75.6 -86.4 156.8 166.5 16.0 -31.2 -11.3 43 67 A V E -d 66 0A 75 -2,-0.2 2,-0.8 22,-0.2 24,-0.2 -0.916 38.6-163.4-102.4 109.9 18.4 -28.3 -11.6 44 68 A Y E -d 67 0A 2 22,-3.5 24,-2.4 -2,-0.7 2,-1.8 -0.852 8.7-152.2 -98.8 107.4 17.0 -25.8 -14.1 45 69 A N + 0 0 130 -2,-0.8 2,-0.3 22,-0.2 24,-0.2 -0.584 49.4 126.8 -80.6 83.0 19.7 -23.4 -15.3 46 70 A E - 0 0 27 -2,-1.8 2,-0.5 22,-0.5 -2,-0.1 -0.982 52.8-146.1-141.2 150.6 17.4 -20.5 -16.1 47 71 A R - 0 0 86 -2,-0.3 2,-0.4 44,-0.0 44,-0.2 -0.985 29.4-166.4-115.2 123.3 17.0 -16.8 -15.3 48 72 A L E -t 91 0B 11 42,-2.1 44,-2.6 -2,-0.5 2,-0.5 -0.897 21.8-166.3-118.4 141.5 13.4 -15.8 -15.2 49 73 A T E -t 92 0B 95 -2,-0.4 2,-0.6 42,-0.2 44,-0.2 -0.979 21.7-148.1-122.0 110.7 11.6 -12.4 -15.3 50 74 A I E +t 93 0B 2 42,-3.4 44,-2.6 -2,-0.5 48,-0.1 -0.742 34.8 153.5 -84.7 116.9 8.0 -12.9 -14.3 51 75 A T + 0 0 109 -2,-0.6 2,-0.7 42,-0.1 45,-0.2 0.362 45.6 98.1-119.8 -2.9 5.6 -10.4 -16.0 52 76 A R S > S- 0 0 26 43,-0.1 3,-0.6 -22,-0.0 43,-0.1 -0.812 70.9-133.1 -92.9 120.0 2.5 -12.6 -15.9 53 77 A N T 3 S+ 0 0 58 -2,-0.7 44,-0.2 -22,-0.3 -2,-0.1 -0.228 85.8 22.1 -60.5 152.3 0.1 -11.8 -13.1 54 78 A N T 3 S+ 0 0 38 42,-2.6 -19,-2.0 1,-0.2 2,-0.4 0.822 83.7 153.3 59.1 36.9 -1.3 -14.7 -11.2 55 79 A L E < -c 35 0A 0 -3,-0.6 44,-1.5 41,-0.4 2,-0.4 -0.791 22.9-167.5 -96.6 142.0 1.5 -17.1 -12.1 56 80 A H E -ce 36 99A 14 -21,-2.6 -19,-2.8 -2,-0.4 2,-0.4 -0.983 8.1-165.6-140.2 124.8 2.2 -20.0 -9.7 57 81 A L E -ce 37 100A 4 42,-3.0 44,-1.8 -2,-0.4 2,-0.4 -0.898 5.4-177.6-110.3 135.4 5.2 -22.3 -9.6 58 82 A K E -ce 38 101A 62 -21,-3.0 -19,-3.3 -2,-0.4 2,-0.2 -0.986 11.7-154.3-132.9 120.2 5.3 -25.5 -7.5 59 83 A G E -c 39 0A 2 42,-2.9 -19,-0.2 -2,-0.4 3,-0.2 -0.576 27.9-117.9 -88.2 159.3 8.3 -27.7 -7.4 60 84 A E S S- 0 0 103 -21,-2.5 2,-0.3 1,-0.3 -20,-0.1 0.876 96.7 -9.5 -62.2 -36.0 8.2 -31.4 -6.7 61 85 A S > - 0 0 38 41,-0.4 4,-2.8 -22,-0.3 -1,-0.3 -0.969 60.0-124.0-160.7 148.8 10.3 -30.7 -3.6 62 86 A R T 4 S+ 0 0 55 -2,-0.3 86,-0.2 1,-0.2 -1,-0.1 0.892 114.4 47.9 -60.3 -38.7 12.2 -27.8 -2.1 63 87 A N T 4 S+ 0 0 141 1,-0.2 -1,-0.2 40,-0.1 40,-0.1 0.857 123.3 28.7 -70.6 -38.2 15.4 -30.0 -2.0 64 88 A G T 4 S+ 0 0 22 1,-0.1 -22,-3.0 38,-0.1 2,-0.8 0.658 102.1 77.3-101.8 -19.5 15.2 -31.3 -5.5 65 89 A A E < +d 42 0A 0 -4,-2.8 39,-3.1 -24,-0.3 2,-0.4 -0.843 64.1 170.5 -98.2 106.9 13.4 -28.6 -7.6 66 90 A V E -df 43 104A 8 -24,-2.8 -22,-3.5 -2,-0.8 2,-0.5 -0.946 29.9-166.0-128.1 136.3 16.0 -25.9 -8.3 67 91 A I E +df 44 105A 1 37,-2.9 39,-2.7 -2,-0.4 2,-0.4 -0.981 32.6 167.6-116.5 117.5 16.1 -22.8 -10.5 68 92 A A E + f 0 106A 1 -24,-2.4 -22,-0.5 -2,-0.5 2,-0.3 -0.986 19.4 160.4-142.8 145.3 19.7 -21.6 -10.6 69 93 A A E - f 0 107A 3 37,-1.3 39,-2.5 -2,-0.4 2,-0.7 -0.969 32.9-127.4-156.1 148.2 21.9 -19.3 -12.5 70 94 A A + 0 0 63 -2,-0.3 2,-0.3 38,-0.3 37,-0.1 -0.891 46.3 141.6-105.0 108.5 25.3 -17.7 -11.8 71 95 A T - 0 0 7 -2,-0.7 2,-0.3 17,-0.2 38,-0.2 -0.946 25.7-168.4-149.7 127.4 25.4 -13.9 -12.1 72 96 A A > - 0 0 0 -2,-0.3 3,-1.7 58,-0.1 11,-0.4 -0.755 38.5-113.3-108.6 158.7 27.1 -11.1 -10.1 73 97 A A T 3 S+ 0 0 2 56,-2.9 11,-2.5 -2,-0.3 10,-0.3 0.888 122.9 50.6 -55.8 -34.3 26.4 -7.4 -10.4 74 98 A G T 3 S+ 0 0 9 53,-2.5 -1,-0.3 55,-0.2 2,-0.1 0.502 82.4 115.2 -82.9 -6.6 29.9 -7.3 -11.7 75 99 A T < - 0 0 38 -3,-1.7 8,-2.1 52,-0.3 2,-0.3 -0.462 67.0-126.7 -64.3 134.5 29.4 -10.0 -14.3 76 100 A L B -A 82 0C 104 6,-0.2 6,-0.2 -2,-0.1 -1,-0.1 -0.688 14.2-143.2 -92.0 138.8 29.7 -8.5 -17.8 77 101 A K > - 0 0 84 4,-3.2 3,-1.3 -2,-0.3 -1,-0.1 -0.123 41.7 -85.9 -79.8-174.0 27.1 -8.8 -20.6 78 102 A S T 3 S+ 0 0 135 1,-0.3 -1,-0.0 2,-0.1 -2,-0.0 0.918 129.3 55.0 -61.3 -44.4 27.9 -9.2 -24.3 79 103 A D T 3 S- 0 0 123 1,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.417 120.3-109.0 -71.8 0.6 28.2 -5.4 -24.7 80 104 A G S < S+ 0 0 44 -3,-1.3 -2,-0.1 1,-0.3 2,-0.1 0.399 79.1 123.1 87.9 -4.8 30.8 -5.3 -21.9 81 105 A S - 0 0 48 1,-0.1 -4,-3.2 -5,-0.1 -1,-0.3 -0.416 65.5 -99.8 -85.0 167.3 28.6 -3.6 -19.3 82 106 A K B -A 76 0C 114 -6,-0.2 -6,-0.2 1,-0.1 -8,-0.2 -0.614 15.0-135.6 -85.6 146.2 27.7 -4.9 -15.9 83 107 A W > - 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