==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 31-JUL-98 1BN8 . COMPND 2 MOLECULE: PROTEIN (PECTATE LYASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR R.PICKERSGILL,G.HARRIS,J.JENKINS . 399 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15535.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 280 70.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 112 28.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 12 3.0 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.5 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 . 1 0.3 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 . 50 12.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 41 10.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 10.0 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+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 3 0 0 1 1 0 0 1 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 8 6 5 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 PARALLEL BRIDGES PER LADDER . 1 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 0 1 0 2 0 0 0 0 0 0 0 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 1 A A 0 0 108 0, 0.0 5,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 133.4 48.9 21.7 44.8 2 2 A D >> - 0 0 85 1,-0.1 3,-1.2 3,-0.1 4,-0.8 -0.167 360.0 -88.6 -69.5 175.3 47.5 19.0 42.4 3 3 A L G >4 S+ 0 0 7 1,-0.3 3,-0.8 2,-0.2 -1,-0.1 0.856 126.6 55.1 -54.9 -41.2 43.9 19.0 41.4 4 4 A G G 34 S+ 0 0 0 1,-0.2 -1,-0.3 128,-0.1 20,-0.2 0.751 111.7 43.4 -65.8 -25.8 42.8 16.9 44.4 5 5 A H G <4 S+ 0 0 70 -3,-1.2 -1,-0.2 21,-0.1 -2,-0.2 0.438 87.6 111.3-100.6 -2.1 44.3 19.3 46.9 6 6 A Q << - 0 0 73 -4,-0.8 2,-0.3 -3,-0.8 19,-0.1 -0.445 49.3-161.4 -75.4 145.6 43.2 22.6 45.4 7 7 A T - 0 0 60 -2,-0.1 2,-0.2 16,-0.1 15,-0.2 -0.778 30.7 -81.6-121.6 167.0 40.6 24.6 47.2 8 8 A L - 0 0 11 13,-2.3 13,-0.2 -2,-0.3 5,-0.0 -0.505 55.5-103.7 -70.4 134.4 38.2 27.4 46.3 9 9 A G > - 0 0 34 -2,-0.2 3,-1.4 1,-0.1 12,-0.1 -0.175 29.7-111.9 -55.3 151.4 39.8 30.8 46.2 10 10 A S T 3 S+ 0 0 110 1,-0.3 -1,-0.1 -3,-0.1 -2,-0.1 0.609 115.3 30.6 -65.3 -13.5 39.1 33.1 49.2 11 11 A N T 3 S+ 0 0 86 364,-0.1 2,-1.8 6,-0.0 -1,-0.3 0.222 85.0 122.2-126.0 13.7 37.0 35.6 47.2 12 12 A D S < S- 0 0 29 -3,-1.4 3,-0.3 364,-0.2 364,-0.2 -0.478 79.6 -66.5 -87.1 78.2 35.6 33.2 44.5 13 13 A G S > S- 0 0 0 -2,-1.8 3,-2.2 1,-0.2 4,-0.2 -0.004 81.8 -42.4 77.7-177.9 31.9 33.6 44.8 14 14 A W G > S+ 0 0 19 221,-0.4 3,-1.7 1,-0.3 222,-0.2 0.777 125.5 72.5 -59.9 -25.6 29.3 32.8 47.6 15 15 A G G 3 S+ 0 0 0 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.2 0.736 90.2 60.8 -58.7 -27.0 31.1 29.4 48.1 16 16 A A G < S+ 0 0 13 -3,-2.2 -1,-0.3 4,-0.2 -2,-0.2 0.478 78.3 124.5 -82.2 -2.8 34.0 31.3 49.8 17 17 A Y S X S- 0 0 103 -3,-1.7 3,-2.7 -4,-0.2 2,-0.1 -0.223 79.8 -28.6 -59.9 148.2 31.8 32.8 52.5 18 18 A S T 3 S+ 0 0 81 1,-0.3 -3,-0.0 175,-0.0 216,-0.0 -0.229 142.6 10.1 48.5-111.5 32.7 32.2 56.2 19 19 A T T 3 S- 0 0 107 1,-0.2 -1,-0.3 -2,-0.1 -2,-0.1 0.582 101.6-150.7 -73.5 -9.5 34.6 28.9 56.4 20 20 A G < - 0 0 12 -3,-2.7 2,-0.6 -6,-0.1 -4,-0.2 -0.077 27.2 -63.7 70.0-171.6 34.9 28.7 52.6 21 21 A T + 0 0 3 -13,-0.2 -13,-2.3 -12,-0.1 -1,-0.1 -0.921 58.8 148.7-122.1 103.9 35.1 25.5 50.5 22 22 A T > - 0 0 40 -2,-0.6 3,-2.2 1,-0.2 4,-0.1 0.401 30.3-169.5-111.3 -3.8 38.2 23.4 51.1 23 23 A G T 3 - 0 0 4 1,-0.3 3,-0.3 170,-0.2 -1,-0.2 -0.183 64.9 -29.0 49.4-132.6 36.6 20.0 50.4 24 24 A G T > S+ 0 0 0 -20,-0.2 3,-2.1 30,-0.2 -1,-0.3 0.046 94.7 126.7-104.8 28.4 38.8 17.1 51.4 25 25 A S T < S+ 0 0 20 -3,-2.2 -1,-0.2 1,-0.3 -2,-0.1 0.733 70.5 56.0 -58.6 -25.9 42.1 19.0 50.8 26 26 A K T 3 S+ 0 0 159 -3,-0.3 -1,-0.3 -4,-0.1 -2,-0.1 0.239 79.8 138.2 -91.3 13.0 43.4 18.2 54.3 27 27 A A < - 0 0 15 -3,-2.1 27,-0.1 4,-0.1 2,-0.1 -0.261 53.1-124.5 -59.6 143.2 42.9 14.4 53.8 28 28 A S > - 0 0 65 25,-0.4 3,-1.8 1,-0.1 -1,-0.1 -0.385 35.1 -96.0 -79.4 169.9 45.7 12.1 55.1 29 29 A S G > S+ 0 0 117 1,-0.3 3,-0.9 2,-0.2 -1,-0.1 0.771 123.2 57.0 -59.2 -29.6 47.3 9.7 52.6 30 30 A S G 3 S+ 0 0 87 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.561 101.7 56.8 -80.6 -8.0 45.0 6.8 53.6 31 31 A N G < S+ 0 0 29 -3,-1.8 24,-2.3 -7,-0.1 2,-0.5 0.014 82.2 99.9-111.3 26.8 41.9 8.8 52.7 32 32 A V E < -a 55 0A 49 -3,-0.9 2,-0.3 22,-0.2 24,-0.2 -0.968 55.8-177.9-112.6 115.0 43.0 9.5 49.1 33 33 A Y E -a 56 0A 73 22,-3.1 24,-3.5 -2,-0.5 2,-0.5 -0.895 27.3-153.6-120.8 153.7 41.2 7.1 46.7 34 34 A T E -a 57 0A 84 -2,-0.3 2,-0.4 22,-0.2 24,-0.2 -0.993 23.6-172.3-121.8 118.7 41.1 6.3 43.0 35 35 A V E +a 58 0A 3 22,-3.0 24,-2.9 -2,-0.5 3,-0.1 -0.922 22.0 171.9-118.5 142.8 37.8 4.7 41.9 36 36 A S + 0 0 55 -2,-0.4 2,-0.3 22,-0.2 25,-0.1 0.319 66.2 30.2-131.3 7.6 36.9 3.2 38.5 37 37 A N S > S- 0 0 34 25,-0.1 4,-2.3 1,-0.1 5,-0.2 -0.966 86.4 -93.6-157.2 171.1 33.4 1.7 39.1 38 38 A R H > S+ 0 0 19 25,-0.4 4,-2.5 -2,-0.3 5,-0.2 0.871 119.6 53.7 -57.8 -42.9 30.2 2.0 41.1 39 39 A N H > S+ 0 0 54 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.925 111.3 45.1 -59.9 -45.8 31.4 -0.4 43.8 40 40 A Q H > S+ 0 0 82 2,-0.2 4,-2.5 1,-0.2 -2,-0.2 0.901 113.0 50.9 -66.5 -41.4 34.6 1.5 44.4 41 41 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 2,-0.2 5,-0.2 0.948 111.3 46.7 -60.8 -49.8 32.9 4.9 44.4 42 42 A V H X S+ 0 0 53 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.920 114.1 48.9 -60.9 -41.6 30.2 3.8 47.0 43 43 A S H < S+ 0 0 98 -4,-2.1 -1,-0.2 -5,-0.2 -2,-0.2 0.897 110.8 49.6 -65.3 -40.7 32.9 2.3 49.2 44 44 A A H < S+ 0 0 6 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.860 111.5 48.5 -68.3 -36.6 35.1 5.3 49.1 45 45 A L H < S- 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.892 88.7-175.9 -70.2 -40.9 32.3 7.7 50.0 46 46 A G < - 0 0 38 -4,-2.0 -1,-0.1 -5,-0.2 2,-0.1 -0.336 39.6 -37.9 73.5-160.0 31.1 5.6 52.9 47 47 A K > - 0 0 173 -4,-0.1 3,-1.8 1,-0.1 0, 0.0 -0.293 67.2 -88.7 -90.9-177.3 27.9 6.7 54.8 48 48 A E T 3 S+ 0 0 109 1,-0.3 79,-0.4 78,-0.1 -1,-0.1 0.702 124.2 62.2 -64.4 -21.0 26.6 10.2 55.7 49 49 A T T 3 S+ 0 0 123 1,-0.1 2,-1.9 77,-0.1 -1,-0.3 0.490 74.0 103.0 -83.9 -3.0 28.6 10.1 58.9 50 50 A N < + 0 0 40 -3,-1.8 -1,-0.1 1,-0.2 -2,-0.0 -0.514 35.8 149.9 -83.0 77.6 31.9 9.8 57.0 51 51 A T + 0 0 71 -2,-1.9 -1,-0.2 75,-0.1 3,-0.1 0.381 24.7 125.0 -92.0 1.8 33.0 13.4 57.6 52 52 A T S S- 0 0 64 1,-0.1 -25,-0.1 -3,-0.1 -2,-0.0 -0.461 78.5 -96.5 -62.4 131.2 36.7 12.7 57.5 53 53 A P + 0 0 43 0, 0.0 -25,-0.4 0, 0.0 2,-0.3 -0.256 58.1 175.4 -50.9 128.2 38.4 14.8 54.9 54 54 A K E - b 0 129A 0 74,-1.8 76,-2.1 -27,-0.1 2,-0.5 -0.995 28.1-151.1-144.1 146.9 38.7 12.6 51.8 55 55 A I E -ab 32 130A 0 -24,-2.3 -22,-3.1 -2,-0.3 2,-0.5 -0.985 14.1-168.9-119.7 124.5 39.9 13.0 48.2 56 56 A I E -ab 33 131A 0 74,-3.2 76,-2.4 -2,-0.5 2,-0.5 -0.966 4.9-160.5-118.0 119.2 38.3 10.8 45.5 57 57 A Y E -ab 34 132A 35 -24,-3.5 -22,-3.0 -2,-0.5 2,-0.6 -0.856 10.8-146.8 -95.9 127.0 39.8 10.5 42.0 58 58 A I E -ab 35 133A 0 74,-2.7 76,-3.1 -2,-0.5 2,-0.5 -0.831 13.9-166.0 -94.6 124.4 37.4 9.3 39.3 59 59 A K - 0 0 132 -24,-2.9 76,-0.1 -2,-0.6 2,-0.1 -0.952 51.2 -30.5-114.6 119.4 39.2 7.2 36.6 60 60 A G S S- 0 0 20 -2,-0.5 79,-2.5 74,-0.5 2,-0.5 -0.363 105.6 -21.2 79.6-154.9 37.5 6.5 33.4 61 61 A T E -j 139 0B 80 77,-0.2 2,-0.7 -25,-0.1 79,-0.2 -0.814 51.5-162.2 -98.9 126.4 33.7 6.0 33.0 62 62 A I E -j 140 0B 0 77,-2.9 79,-2.9 -2,-0.5 2,-0.5 -0.922 5.8-162.0-109.8 108.7 31.5 5.1 36.0 63 63 A D E -j 141 0B 64 -2,-0.7 -25,-0.4 77,-0.2 79,-0.2 -0.816 3.3-167.1 -88.6 123.9 28.2 3.7 34.9 64 64 A M S S+ 0 0 0 77,-2.7 2,-1.5 -2,-0.5 78,-0.1 0.639 72.8 78.7 -89.4 -14.7 25.7 3.8 37.9 65 65 A N S S+ 0 0 9 76,-0.4 8,-2.3 56,-0.1 2,-0.3 -0.512 75.1 108.9 -89.8 64.0 23.0 1.6 36.4 66 66 A V B -S 72 0C 10 -2,-1.5 2,-0.0 6,-0.3 7,-0.0 -0.959 64.1-122.5-136.3 154.5 24.9 -1.6 37.2 67 67 A D > - 0 0 48 4,-2.4 3,-1.8 -2,-0.3 -29,-0.1 -0.142 48.2 -81.1 -85.6-169.5 24.4 -4.4 39.8 68 68 A D T 3 S+ 0 0 99 1,-0.3 -29,-0.1 2,-0.1 -1,-0.0 0.729 133.2 52.8 -70.2 -16.3 26.9 -5.5 42.4 69 69 A N T 3 S- 0 0 138 2,-0.1 -1,-0.3 3,-0.0 -2,-0.0 0.228 120.6-110.7 -97.4 11.1 28.8 -7.6 39.8 70 70 A L < + 0 0 68 -3,-1.8 -2,-0.1 1,-0.2 -7,-0.1 0.712 69.7 144.9 65.6 27.0 29.0 -4.5 37.6 71 71 A K - 0 0 134 1,-0.1 -4,-2.4 0, 0.0 -1,-0.2 -0.728 56.6 -97.0 -93.5 141.7 26.6 -5.9 35.0 72 72 A P B -S 66 0C 100 0, 0.0 2,-0.4 0, 0.0 -6,-0.3 -0.182 32.1-149.2 -59.5 144.6 24.3 -3.4 33.3 73 73 A L - 0 0 31 -8,-2.3 2,-0.2 -6,-0.1 -8,-0.0 -0.970 16.8-176.3-117.6 130.9 20.7 -2.9 34.5 74 74 A G >> - 0 0 23 -2,-0.4 4,-1.3 5,-0.0 3,-0.9 -0.499 47.4 -74.9-114.7-171.2 17.9 -2.0 32.1 75 75 A L H >> S+ 0 0 65 1,-0.3 4,-1.9 2,-0.2 3,-0.7 0.908 128.0 53.1 -52.8 -47.7 14.2 -1.2 32.5 76 76 A N H 34 S+ 0 0 133 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.787 103.3 57.4 -61.6 -29.8 13.2 -4.8 33.0 77 77 A D H <4 S+ 0 0 104 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.835 116.3 34.5 -69.1 -33.4 15.7 -5.3 35.9 78 78 A Y H << S+ 0 0 6 -4,-1.3 38,-0.2 -3,-0.7 -2,-0.2 0.664 92.5 113.4 -91.2 -23.8 14.2 -2.4 37.8 79 79 A K < - 0 0 63 -4,-1.9 31,-0.1 -5,-0.2 -5,-0.0 -0.322 68.2-124.6 -61.1 127.2 10.5 -3.0 36.8 80 80 A D > - 0 0 18 29,-0.4 3,-1.8 1,-0.1 -1,-0.1 -0.445 26.6-117.0 -65.0 143.2 8.1 -4.0 39.5 81 81 A P T 3 S+ 0 0 117 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.754 112.6 46.0 -51.4 -31.8 6.3 -7.3 38.4 82 82 A E T 3 S+ 0 0 115 27,-0.1 2,-0.3 23,-0.1 27,-0.1 0.506 88.4 105.0 -94.4 -4.9 2.9 -5.6 38.4 83 83 A Y < + 0 0 9 -3,-1.8 2,-0.3 26,-0.2 23,-0.1 -0.601 38.0 166.6 -81.0 137.1 3.9 -2.4 36.5 84 84 A D > - 0 0 72 -2,-0.3 4,-2.5 1,-0.1 3,-0.2 -0.926 31.0-147.5-149.0 119.5 2.9 -2.1 32.9 85 85 A L H > S+ 0 0 43 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.875 100.6 54.5 -56.7 -40.8 3.1 1.2 31.0 86 86 A D H > S+ 0 0 90 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.921 111.5 44.5 -58.3 -44.5 0.0 0.4 28.8 87 87 A K H > S+ 0 0 129 -3,-0.2 4,-2.5 2,-0.2 -2,-0.2 0.882 112.6 52.3 -67.4 -38.6 -2.1 -0.3 32.0 88 88 A Y H X S+ 0 0 0 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.934 109.1 49.5 -63.0 -45.4 -0.7 2.9 33.6 89 89 A L H < S+ 0 0 30 -4,-2.9 4,-0.4 1,-0.2 -2,-0.2 0.922 113.7 45.5 -61.4 -43.5 -1.7 5.0 30.6 90 90 A K H >< S+ 0 0 141 -4,-2.0 3,-0.7 1,-0.2 -1,-0.2 0.899 112.2 52.3 -66.5 -40.4 -5.2 3.6 30.5 91 91 A A H 3< S+ 0 0 39 -4,-2.5 -1,-0.2 1,-0.2 -2,-0.2 0.844 118.0 33.4 -64.8 -40.2 -5.7 4.0 34.2 92 92 A Y T 3< S+ 0 0 6 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.191 76.9 144.8-108.7 21.1 -4.7 7.7 34.5 93 93 A D X>> - 0 0 58 -3,-0.7 4,-3.8 -4,-0.4 3,-1.9 -0.343 53.0-132.5 -57.9 128.1 -6.0 9.0 31.1 94 94 A P H 3>5S+ 0 0 49 0, 0.0 4,-0.8 0, 0.0 -1,-0.2 0.776 103.0 64.4 -55.4 -28.7 -7.2 12.5 31.8 95 95 A S H 345S+ 0 0 100 1,-0.1 -2,-0.1 2,-0.1 4,-0.1 0.723 123.0 15.6 -69.3 -21.7 -10.5 11.8 29.9 96 96 A T H <45S+ 0 0 112 -3,-1.9 -1,-0.1 2,-0.1 -3,-0.0 0.628 133.4 42.4-121.7 -30.0 -11.5 9.2 32.5 97 97 A W H <5S- 0 0 52 -4,-3.8 -2,-0.1 1,-0.2 -4,-0.1 0.755 93.2-154.2 -89.4 -29.3 -9.3 9.8 35.5 98 98 A G << - 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