==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-MAR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-NOV-11 3UW0 . COMPND 2 MOLECULE: PECTINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: YERSINIA ENTEROCOLITICA SUBSP. ENTEROC . AUTHOR D.W.ABBOTT,A.B.BORASTON . 320 1 1 1 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13792.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 231 72.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 110 34.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 11 3.4 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 . 2 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 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 . 46 14.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 25 7.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 15 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 2 0 1 1 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 . 3 3 7 6 4 0 1 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 . 1 0 1 1 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 . 2 0 0 0 0 0 0 1 0 0 0 0 0 0 0 1 0 0 0 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 41 A F 0 0 191 0, 0.0 3,-0.1 0, 0.0 6,-0.0 0.000 360.0 360.0 360.0 144.1 1.8 -83.5 10.0 2 42 A S - 0 0 114 1,-0.2 2,-0.3 2,-0.0 3,-0.0 0.921 360.0 -3.3 -74.0 -48.5 0.4 -82.8 6.6 3 43 A S > - 0 0 34 1,-0.1 4,-1.6 24,-0.0 -1,-0.2 -0.941 67.1-105.3-147.9 163.2 0.5 -79.0 6.5 4 44 A I H > S+ 0 0 2 -2,-0.3 4,-1.8 1,-0.2 5,-0.1 0.829 121.7 50.7 -59.1 -34.7 1.4 -75.9 8.4 5 45 A N H > S+ 0 0 70 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.831 104.9 55.4 -73.4 -35.8 -2.3 -75.2 8.9 6 46 A A H > S+ 0 0 36 2,-0.2 4,-1.2 1,-0.2 -2,-0.2 0.840 109.8 47.6 -64.8 -35.2 -3.0 -78.7 10.2 7 47 A A H X S+ 0 0 5 -4,-1.6 4,-0.9 2,-0.2 -2,-0.2 0.907 113.6 46.2 -71.4 -44.0 -0.4 -78.2 12.9 8 48 A L H < S+ 0 0 37 -4,-1.8 3,-0.3 1,-0.2 -2,-0.2 0.871 113.0 50.7 -65.7 -38.0 -1.7 -74.8 13.9 9 49 A K H < S+ 0 0 77 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.803 108.2 52.2 -70.4 -30.8 -5.3 -76.1 13.9 10 50 A S H < S+ 0 0 65 -4,-1.2 -1,-0.2 -5,-0.2 -2,-0.2 0.686 85.5 108.4 -80.2 -20.6 -4.4 -79.1 16.1 11 51 A A S < S- 0 0 13 -4,-0.9 7,-0.1 -3,-0.3 -3,-0.0 -0.249 83.8 -91.0 -58.8 144.1 -2.7 -76.9 18.8 12 52 A P - 0 0 61 0, 0.0 4,-0.2 0, 0.0 -1,-0.1 -0.228 31.6-118.4 -59.7 146.4 -4.5 -76.5 22.1 13 53 A K S S+ 0 0 116 -3,-0.1 2,-0.1 2,-0.1 -2,-0.1 0.361 83.9 98.5 -72.9 6.2 -6.9 -73.6 22.4 14 54 A D S S- 0 0 75 1,-0.1 22,-0.1 3,-0.1 -3,-0.0 -0.285 87.7-108.1 -85.2 174.8 -4.9 -72.0 25.3 15 55 A D S S+ 0 0 67 20,-0.1 -2,-0.1 -2,-0.1 3,-0.1 -0.099 73.7 129.8 -95.9 33.9 -2.3 -69.2 25.2 16 56 A T S S- 0 0 58 -4,-0.2 -2,-0.0 1,-0.1 0, 0.0 -0.584 70.0 -87.1 -84.7 149.9 0.6 -71.6 25.8 17 57 A P - 0 0 97 0, 0.0 2,-0.4 0, 0.0 21,-0.2 -0.271 43.5-167.1 -55.5 139.1 3.7 -71.6 23.5 18 58 A F E -a 38 0A 49 19,-1.8 21,-2.8 -3,-0.1 2,-0.5 -0.965 3.8-162.4-136.8 117.7 3.4 -73.8 20.4 19 59 A I E -a 39 0A 101 -2,-0.4 2,-0.6 19,-0.2 21,-0.2 -0.874 3.5-171.0-104.6 125.5 6.4 -74.7 18.2 20 60 A I E -a 40 0A 13 19,-2.5 21,-1.6 -2,-0.5 2,-0.2 -0.957 11.1-153.3-115.9 112.2 6.0 -76.0 14.7 21 61 A F E -a 41 0A 130 -2,-0.6 2,-0.4 19,-0.2 21,-0.2 -0.564 5.5-156.4 -78.7 147.3 9.1 -77.3 13.0 22 62 A L E -a 42 0A 7 19,-1.9 21,-2.3 -2,-0.2 22,-0.2 -0.932 5.0-148.3-130.5 108.3 9.3 -77.3 9.2 23 63 A K - 0 0 48 -2,-0.4 19,-0.0 19,-0.2 0, 0.0 -0.433 46.7 -75.0 -68.4 148.2 11.6 -79.6 7.3 24 64 A N S S+ 0 0 74 24,-0.1 24,-0.3 -2,-0.1 2,-0.2 -0.041 86.2 86.5 -47.9 143.2 12.9 -78.2 4.0 25 65 A G E S-b 48 0A 31 22,-2.1 24,-2.6 -3,-0.1 2,-0.6 -0.776 77.6 -70.1 145.0 170.1 10.5 -78.0 1.0 26 66 A V E -b 49 0A 83 -2,-0.2 2,-0.8 22,-0.2 24,-0.2 -0.849 34.8-166.1-100.1 120.8 7.9 -75.9 -0.6 27 67 A Y E -b 50 0A 58 22,-3.7 24,-1.9 -2,-0.6 2,-1.5 -0.817 4.5-162.9-107.7 90.8 4.5 -75.5 1.2 28 68 A T + 0 0 108 -2,-0.8 2,-0.3 22,-0.2 24,-0.2 -0.601 48.9 120.2 -70.8 91.6 2.0 -74.1 -1.2 29 69 A E - 0 0 28 -2,-1.5 2,-0.3 -26,-0.0 23,-0.1 -0.987 57.4-129.8-160.0 143.7 -0.4 -73.0 1.6 30 70 A R - 0 0 81 -2,-0.3 2,-0.4 21,-0.1 44,-0.2 -0.733 24.1-157.4 -98.9 150.9 -2.1 -69.9 3.0 31 71 A L E -q 74 0B 8 42,-3.1 44,-2.9 -2,-0.3 2,-0.3 -0.978 21.5-178.0-133.1 141.9 -2.1 -69.0 6.7 32 72 A E E -q 75 0B 152 -2,-0.4 2,-0.7 42,-0.2 44,-0.2 -0.842 22.1-153.9-133.2 97.8 -4.2 -66.9 9.1 33 73 A V E +q 76 0B 16 42,-2.3 44,-2.1 -2,-0.3 48,-0.1 -0.627 31.3 154.8 -79.4 112.1 -2.6 -67.1 12.6 34 74 A A + 0 0 89 -2,-0.7 2,-0.3 42,-0.1 -1,-0.2 0.583 51.1 87.4-106.5 -20.4 -5.3 -66.5 15.2 35 75 A R S > S- 0 0 37 43,-0.1 3,-0.6 1,-0.1 43,-0.1 -0.657 75.3-128.3 -87.7 135.4 -3.5 -68.3 18.0 36 76 A S T 3 S+ 0 0 20 -2,-0.3 44,-0.2 1,-0.2 -2,-0.1 -0.352 83.3 26.0 -78.2 160.3 -0.9 -66.5 20.2 37 77 A H T 3 S+ 0 0 60 42,-2.0 -19,-1.8 1,-0.2 2,-0.5 0.634 77.6 156.2 64.4 19.2 2.6 -67.6 21.0 38 78 A V E < -a 18 0A 4 -3,-0.6 44,-2.2 41,-0.4 2,-0.5 -0.649 22.4-167.4 -79.9 122.9 2.9 -69.6 17.7 39 79 A T E -ac 19 82A 33 -21,-2.8 -19,-2.5 -2,-0.5 2,-0.7 -0.957 7.5-160.6-115.5 126.8 6.5 -70.1 16.6 40 80 A L E -ac 20 83A 4 42,-2.9 44,-3.4 -2,-0.5 2,-0.6 -0.884 11.8-178.8-109.3 102.7 7.4 -71.3 13.2 41 81 A K E -ac 21 84A 46 -21,-1.6 -19,-1.9 -2,-0.7 2,-0.2 -0.899 6.9-166.6-104.7 122.4 10.9 -72.7 12.9 42 82 A G E -a 22 0A 5 42,-3.2 -19,-0.2 -2,-0.6 3,-0.2 -0.618 30.3-118.4-102.9 165.4 12.1 -74.0 9.5 43 83 A E S S+ 0 0 109 -21,-2.3 2,-0.3 1,-0.3 -20,-0.1 0.894 97.4 3.5 -69.8 -43.3 15.1 -76.1 8.6 44 84 A N > - 0 0 70 41,-0.3 4,-3.1 -22,-0.2 43,-0.3 -0.991 63.2-132.7-146.2 140.5 16.6 -73.5 6.3 45 85 A R T 4 S+ 0 0 51 -2,-0.3 86,-0.4 1,-0.2 41,-0.1 0.820 114.0 31.3 -60.7 -31.7 15.5 -69.9 5.5 46 86 A D T 4 S+ 0 0 82 40,-0.1 -1,-0.2 84,-0.1 41,-0.0 0.776 122.5 48.5 -92.7 -33.8 16.0 -70.6 1.8 47 87 A G T 4 S+ 0 0 28 -23,-0.1 -22,-2.1 1,-0.1 2,-0.5 0.819 101.8 65.8 -79.1 -35.4 15.1 -74.3 1.8 48 88 A T E < S-b 25 0A 0 -4,-3.1 39,-2.9 -24,-0.3 2,-0.4 -0.818 70.8-179.8 -91.8 124.2 11.9 -74.1 3.8 49 89 A V E -bd 26 87A 7 -24,-2.6 -22,-3.7 -2,-0.5 2,-0.5 -0.987 25.5-171.0-134.5 128.8 9.2 -72.1 1.9 50 90 A I E +bd 27 88A 0 37,-3.5 39,-2.7 -2,-0.4 2,-0.3 -0.983 32.4 155.9-108.6 120.6 5.6 -71.1 2.6 51 91 A G E + d 0 89A 0 -24,-1.9 2,-0.3 -2,-0.5 39,-0.2 -0.879 20.0 172.8-157.5 120.4 4.1 -69.7 -0.6 52 92 A A E - d 0 90A 9 37,-1.0 39,-2.3 -2,-0.3 2,-0.8 -0.827 34.1-119.3-116.6 160.3 0.7 -69.2 -2.2 53 93 A N + 0 0 85 -2,-0.3 2,-0.4 37,-0.2 37,-0.1 -0.863 47.9 150.5-103.2 102.5 -0.3 -67.3 -5.4 54 94 A T - 0 0 2 -2,-0.8 2,-0.3 17,-0.2 38,-0.2 -0.934 18.6-178.0-140.6 113.6 -2.7 -64.4 -4.6 55 95 A A > - 0 0 0 -2,-0.4 3,-0.9 58,-0.1 11,-0.4 -0.813 35.6-122.2-106.3 151.3 -3.1 -61.1 -6.4 56 96 A A T 3 S+ 0 0 1 56,-2.1 11,-2.3 -2,-0.3 10,-0.4 0.843 113.2 53.7 -57.9 -37.2 -5.5 -58.3 -5.4 57 97 A G T 3 S+ 0 0 5 53,-1.9 -1,-0.2 55,-0.2 54,-0.1 0.710 90.6 97.2 -71.5 -23.5 -7.2 -58.5 -8.8 58 98 A M S < S- 0 0 57 -3,-0.9 8,-3.0 52,-0.2 2,-0.4 -0.237 75.1-119.9 -65.9 156.6 -7.8 -62.2 -8.5 59 99 A L B -Y 65 0C 114 6,-0.3 6,-0.2 7,-0.1 -1,-0.1 -0.828 14.2-131.3-105.7 137.1 -11.2 -63.5 -7.2 60 100 A N > - 0 0 27 4,-2.5 3,-0.6 -2,-0.4 -1,-0.0 -0.200 44.1 -90.5 -69.3 171.6 -11.9 -65.7 -4.2 61 101 A P T 3 S+ 0 0 133 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.487 128.1 54.6 -66.2 5.1 -14.1 -68.8 -4.6 62 102 A Q T 3 S- 0 0 151 2,-0.2 3,-0.1 0, 0.0 -3,-0.0 0.913 117.9-124.6 -77.0 -49.9 -17.1 -66.5 -3.7 63 103 A G < + 0 0 48 -3,-0.6 2,-0.2 1,-0.1 -4,-0.1 0.075 68.1 110.6-136.5 105.3 -16.1 -64.8 -6.0 64 104 A E S S- 0 0 134 1,-0.1 -4,-2.5 2,-0.0 -2,-0.2 -0.699 76.4 -63.3-106.6 166.9 -15.3 -61.1 -5.6 65 105 A K B -Y 59 0C 110 -2,-0.2 -6,-0.3 -6,-0.2 -8,-0.2 -0.141 36.0-139.2 -55.0 139.8 -11.8 -59.6 -5.7 66 106 A W - 0 0 80 -8,-3.0 4,-0.5 -11,-0.4 -10,-0.2 0.908 36.1-159.0 -62.8 -46.1 -9.2 -60.6 -3.0 67 107 A G > - 0 0 28 -11,-2.3 4,-0.8 -9,-0.3 3,-0.3 0.051 37.3 -71.2 77.8 165.0 -7.9 -57.1 -2.6 68 108 A T T >4 S+ 0 0 38 1,-0.2 3,-0.7 2,-0.2 46,-0.3 0.896 136.2 47.8 -58.3 -43.9 -4.5 -56.2 -1.1 69 109 A S T 34 S+ 0 0 58 1,-0.2 3,-0.4 2,-0.1 -1,-0.2 0.754 113.3 48.9 -69.8 -25.6 -5.5 -57.2 2.4 70 110 A G T 34 S+ 0 0 23 -4,-0.5 -1,-0.2 -3,-0.3 -2,-0.2 0.546 95.2 74.3 -89.3 -8.3 -6.9 -60.5 1.1 71 111 A S << + 0 0 0 -4,-0.8 -17,-0.2 -3,-0.7 -1,-0.2 0.410 66.0 128.1 -88.3 0.7 -3.8 -61.4 -0.9 72 112 A S - 0 0 4 -3,-0.4 3,-0.2 -4,-0.1 43,-0.2 -0.319 44.3-163.4 -64.3 134.2 -1.7 -62.3 2.1 73 113 A T S S+ 0 0 0 41,-0.9 -42,-3.1 42,-0.8 2,-0.5 0.914 90.9 23.7 -76.8 -51.4 0.1 -65.7 2.1 74 114 A V E S-qr 31 116B 0 41,-2.3 43,-2.2 -44,-0.2 2,-0.7 -0.961 75.0-171.3-117.9 112.2 0.7 -65.5 5.8 75 115 A L E -qr 32 117B 25 -44,-2.9 -42,-2.3 -2,-0.5 2,-0.5 -0.901 6.4-163.2-104.8 107.0 -1.7 -63.3 7.8 76 116 A V E +qr 33 118B 0 41,-2.4 43,-2.9 -2,-0.7 46,-0.4 -0.805 23.8 156.9 -92.3 126.7 -0.6 -62.9 11.4 77 117 A N + 0 0 63 -44,-2.1 45,-0.1 -2,-0.5 -1,-0.1 -0.156 49.5 77.1-141.4 41.5 -3.3 -61.5 13.7 78 118 A A S > S- 0 0 2 -43,-0.1 3,-0.8 41,-0.1 -43,-0.1 -0.991 78.4-100.1-151.0 149.6 -2.1 -62.7 17.1 79 119 A P T 3 S+ 0 0 49 0, 0.0 -42,-2.0 0, 0.0 -41,-0.4 -0.304 96.3 20.6 -71.3 156.5 0.5 -61.6 19.7 80 120 A N T 3 S+ 0 0 61 43,-2.0 2,-0.3 1,-0.2 44,-0.2 0.617 76.0 155.7 62.9 18.9 3.9 -63.4 20.2 81 121 A F < - 0 0 0 -3,-0.8 45,-2.0 42,-0.6 2,-0.4 -0.610 19.0-174.9 -71.3 131.8 4.0 -65.0 16.8 82 122 A T E -ce 39 126A 31 -44,-2.2 -42,-2.9 -2,-0.3 2,-0.4 -0.990 14.7-159.0-132.2 142.4 7.6 -65.7 15.7 83 123 A A E -ce 40 127A 1 43,-2.8 45,-1.3 -2,-0.4 2,-0.4 -0.983 11.3-175.0-123.8 131.7 9.1 -67.0 12.5 84 124 A E E -ce 41 128A 62 -44,-3.4 -42,-3.2 -2,-0.4 45,-0.2 -0.986 58.3 -14.1-134.9 123.8 12.5 -68.6 12.3 85 125 A N E S+ 0 0 55 43,-1.9 -41,-0.3 44,-0.7 2,-0.3 0.934 97.4 103.3 53.0 64.4 14.6 -69.8 9.3 86 126 A L E - e 0 130A 0 43,-0.7 45,-1.5 -43,-0.1 2,-0.5 -0.984 63.5-116.7-161.6 160.1 12.0 -69.9 6.5 87 127 A T E -de 49 131A 0 -39,-2.9 -37,-3.5 -43,-0.3 2,-0.5 -0.900 16.8-167.0-103.1 129.3 10.8 -68.1 3.4 88 128 A I E +de 50 132A 0 43,-2.4 45,-1.7 -2,-0.5 2,-0.3 -0.983 26.5 167.1-106.9 124.2 7.3 -66.6 3.1 89 129 A R E -de 51 133A 51 -39,-2.7 -37,-1.0 -2,-0.5 2,-0.6 -0.954 39.6-131.5-138.2 156.2 6.5 -65.7 -0.5 90 130 A N E -d 52 0A 9 43,-1.5 -37,-0.2 -2,-0.3 25,-0.1 -0.952 17.4-151.9-106.4 118.3 3.8 -64.7 -2.9 91 131 A D + 0 0 49 -39,-2.3 -38,-0.2 -2,-0.6 2,-0.2 0.410 51.6 129.9 -72.9 3.1 3.9 -66.8 -6.0 92 132 A F - 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