==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-MAR-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LYASE 18-NOV-09 3KRG . COMPND 2 MOLECULE: PECTATE LYASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS SUBTILIS; . AUTHOR R.W.PICKERSGILL,T.T.TO . 399 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 15678.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 277 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 111 27.8 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 . 44 11.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 10.5 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 0 2 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 9 5 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 0 107 0, 0.0 5,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 153.7 16.8 11.4 32.8 2 2 A D > - 0 0 77 1,-0.1 4,-1.8 4,-0.0 3,-0.4 -0.193 360.0 -95.1 -75.7 178.3 16.1 13.0 29.4 3 3 A L T 4 S+ 0 0 18 396,-0.3 -1,-0.1 1,-0.2 128,-0.1 0.858 125.1 59.7 -65.9 -32.1 15.3 11.0 26.3 4 4 A G T 4 S+ 0 0 0 1,-0.2 -1,-0.2 51,-0.1 20,-0.2 0.872 116.5 31.7 -61.3 -34.5 18.9 11.2 25.3 5 5 A H T 4 S+ 0 0 76 -3,-0.4 -2,-0.2 21,-0.1 -1,-0.2 0.563 92.4 104.6-106.4 -9.5 20.0 9.5 28.5 6 6 A Q < - 0 0 65 -4,-1.8 2,-0.3 -5,-0.0 19,-0.2 -0.350 55.1-149.1 -65.5 156.4 17.1 7.1 29.3 7 7 A T - 0 0 62 17,-0.1 2,-0.3 16,-0.1 15,-0.2 -0.783 32.5 -82.4-116.8 164.1 17.6 3.3 28.7 8 8 A L - 0 0 10 13,-2.6 13,-0.3 -2,-0.3 5,-0.0 -0.550 57.2-104.8 -64.5 130.5 15.0 0.7 27.8 9 9 A G > - 0 0 38 -2,-0.3 3,-1.9 1,-0.2 12,-0.1 -0.186 29.1-113.5 -59.6 148.8 13.3 -0.5 31.1 10 10 A S T 3 S+ 0 0 96 1,-0.3 -1,-0.2 -3,-0.1 -2,-0.1 0.580 116.3 38.1 -67.7 -10.8 14.5 -4.0 32.2 11 11 A N T 3 S+ 0 0 93 364,-0.1 2,-2.1 1,-0.1 -1,-0.3 0.382 83.2 115.5-111.3 4.9 11.1 -5.5 31.5 12 12 A D S < S- 0 0 32 -3,-1.9 3,-0.4 364,-0.2 364,-0.2 -0.449 83.1 -70.1 -87.7 74.5 10.1 -3.6 28.4 13 13 A G S > S- 0 0 0 -2,-2.1 3,-2.3 362,-0.3 4,-0.2 0.010 80.6 -40.7 79.0-177.5 9.9 -6.2 25.6 14 14 A W G > S+ 0 0 32 221,-0.5 3,-1.6 1,-0.3 222,-0.2 0.732 125.1 72.4 -60.3 -23.5 12.5 -8.4 23.9 15 15 A G G 3 S+ 0 0 0 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.2 0.753 91.3 59.7 -59.6 -23.7 14.9 -5.5 23.6 16 16 A A G < S+ 0 0 14 -3,-2.3 -1,-0.2 4,-0.2 -2,-0.2 0.502 80.7 119.6 -83.7 -4.8 15.4 -5.8 27.4 17 17 A Y S X S- 0 0 105 -3,-1.6 3,-2.3 -4,-0.2 2,-0.1 -0.262 80.4 -25.2 -64.0 151.5 16.7 -9.4 27.0 18 18 A S T 3 S+ 0 0 79 1,-0.3 -3,-0.0 2,-0.0 216,-0.0 -0.259 141.8 6.8 49.2-114.9 20.3 -10.3 28.2 19 19 A T T 3 S- 0 0 109 1,-0.2 -1,-0.3 -2,-0.1 -2,-0.1 0.574 103.6-153.0 -76.0 -9.1 22.5 -7.3 28.1 20 20 A G < - 0 0 11 -3,-2.3 2,-0.6 -6,-0.1 -4,-0.2 -0.014 23.2 -62.6 68.0-169.4 19.5 -5.1 27.3 21 21 A T + 0 0 3 -13,-0.3 -13,-2.6 1,-0.1 -1,-0.1 -0.901 59.3 143.9-124.9 100.6 19.2 -1.8 25.4 22 22 A T > - 0 0 38 -2,-0.6 3,-2.3 -15,-0.2 4,-0.2 0.433 31.3-171.4-112.9 -5.6 21.0 1.1 26.9 23 23 A G T 3 - 0 0 3 1,-0.3 3,-0.3 170,-0.2 107,-0.2 -0.119 66.4 -27.8 49.4-131.1 22.1 2.8 23.7 24 24 A G T > S+ 0 0 0 30,-0.3 3,-2.8 -20,-0.2 -1,-0.3 0.141 93.3 128.0-101.2 21.0 24.5 5.7 24.3 25 25 A S T < S+ 0 0 19 -3,-2.3 -1,-0.2 1,-0.3 -2,-0.1 0.773 73.8 52.8 -49.7 -33.6 23.2 6.6 27.9 26 26 A K T 3 S+ 0 0 152 -3,-0.3 -1,-0.3 -4,-0.2 -2,-0.1 0.248 79.3 148.2 -88.1 15.4 26.7 6.4 29.3 27 27 A A < - 0 0 17 -3,-2.8 27,-0.2 4,-0.1 2,-0.1 -0.175 44.0-132.0 -52.5 134.7 28.2 8.8 26.7 28 28 A S > - 0 0 65 25,-0.5 3,-1.9 1,-0.1 -1,-0.1 -0.347 38.2 -89.2 -77.5 169.8 31.1 10.9 28.0 29 29 A S G > S+ 0 0 118 1,-0.3 3,-0.9 2,-0.2 -2,-0.1 0.798 124.7 52.4 -61.8 -33.5 30.9 14.7 27.3 30 30 A S G 3 S+ 0 0 88 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.534 103.3 62.2 -80.7 -3.7 32.7 14.7 23.9 31 31 A N G < S+ 0 0 24 -3,-1.9 24,-2.3 -7,-0.1 2,-0.5 0.058 80.7 93.8-111.7 24.7 30.3 12.0 22.6 32 32 A V E < +a 55 0A 53 -3,-0.9 2,-0.3 22,-0.2 24,-0.2 -0.978 56.3 179.1-109.8 128.3 27.1 14.0 22.9 33 33 A Y E -a 56 0A 66 22,-2.8 24,-3.0 -2,-0.5 2,-0.4 -0.943 26.1-153.5-129.0 151.8 26.1 15.8 19.8 34 34 A T E -a 57 0A 85 -2,-0.3 2,-0.4 22,-0.2 24,-0.2 -0.992 25.0-173.5-120.6 130.5 23.3 18.1 18.6 35 35 A V E +a 58 0A 3 22,-3.2 24,-2.8 -2,-0.4 3,-0.1 -0.958 25.1 170.9-132.8 143.0 22.8 17.9 14.8 36 36 A S + 0 0 56 -2,-0.4 2,-0.3 22,-0.2 25,-0.1 0.242 68.3 31.5-137.7 12.8 20.5 19.8 12.4 37 37 A N S > S- 0 0 30 25,-0.1 4,-2.5 1,-0.1 5,-0.2 -0.970 87.8 -93.6-163.2 170.1 21.6 18.7 8.9 38 38 A R H > S+ 0 0 16 25,-0.4 4,-3.2 -2,-0.3 5,-0.2 0.873 119.5 54.4 -62.5 -41.3 23.0 15.7 7.1 39 39 A N H > S+ 0 0 54 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.936 112.0 43.4 -57.7 -47.6 26.6 16.7 7.4 40 40 A Q H > S+ 0 0 83 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.905 115.0 50.0 -67.7 -41.1 26.4 17.1 11.2 41 41 A L H X S+ 0 0 0 -4,-2.5 4,-2.6 2,-0.2 5,-0.2 0.963 112.4 46.2 -59.1 -52.1 24.4 13.8 11.5 42 42 A V H X S+ 0 0 53 -4,-3.2 4,-2.2 1,-0.2 -2,-0.2 0.883 112.4 51.2 -59.3 -40.7 26.9 11.9 9.4 43 43 A S H < S+ 0 0 95 -4,-2.5 -1,-0.2 -5,-0.2 -2,-0.2 0.904 111.2 48.0 -62.1 -44.9 29.9 13.4 11.3 44 44 A A H < S+ 0 0 2 -4,-2.3 -2,-0.2 1,-0.2 -1,-0.2 0.916 112.9 46.9 -65.5 -43.2 28.3 12.4 14.7 45 45 A L H < S+ 0 0 4 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.896 86.0 170.0 -62.7 -43.5 27.6 8.8 13.6 46 46 A G < - 0 0 40 -4,-2.2 78,-0.2 -5,-0.2 -1,-0.1 -0.237 42.3 -36.6 59.6-149.0 31.0 8.3 12.1 47 47 A K > - 0 0 171 -4,-0.1 3,-2.4 78,-0.1 0, 0.0 -0.358 65.1 -87.0-105.6 179.0 32.0 4.8 11.1 48 48 A E T 3 S+ 0 0 176 1,-0.3 79,-0.4 -2,-0.1 -1,-0.0 0.798 124.0 64.6 -56.2 -29.7 31.3 1.2 12.3 49 49 A T T 3 S+ 0 0 123 1,-0.2 2,-1.8 77,-0.1 -1,-0.3 0.542 74.9 93.8 -72.9 -7.7 34.4 1.7 14.6 50 50 A N < + 0 0 34 -3,-2.4 -1,-0.2 1,-0.2 4,-0.1 -0.546 44.7 141.0 -85.4 73.9 32.7 4.5 16.5 51 51 A T + 0 0 73 -2,-1.8 -1,-0.2 75,-0.1 3,-0.1 0.393 25.6 115.6-101.5 -0.7 31.4 2.1 19.2 52 52 A T S S- 0 0 58 -3,-0.2 -25,-0.1 1,-0.1 -28,-0.0 -0.447 86.1 -86.0 -62.3 144.8 31.9 4.4 22.3 53 53 A P + 0 0 39 0, 0.0 -25,-0.5 0, 0.0 2,-0.3 -0.280 61.2 177.0 -52.0 131.7 28.6 5.3 23.9 54 54 A K E - b 0 129A 0 74,-2.1 76,-2.4 -27,-0.2 2,-0.4 -0.993 25.0-153.4-144.4 151.0 27.1 8.3 22.1 55 55 A I E -ab 32 130A 0 -24,-2.3 -22,-2.8 -2,-0.3 2,-0.5 -0.986 11.2-168.7-126.4 129.8 24.0 10.5 22.2 56 56 A I E -ab 33 131A 0 74,-3.0 76,-2.5 -2,-0.4 2,-0.5 -0.975 4.4-160.9-124.6 120.4 22.8 12.4 19.2 57 57 A Y E -ab 34 132A 30 -24,-3.0 -22,-3.2 -2,-0.5 2,-0.6 -0.860 11.1-146.2-100.0 126.3 20.0 15.0 19.5 58 58 A I E -ab 35 133A 0 74,-2.7 76,-3.2 -2,-0.5 2,-0.6 -0.828 11.0-163.4 -94.6 124.7 18.3 15.9 16.3 59 59 A K - 0 0 134 -24,-2.8 76,-0.1 -2,-0.6 79,-0.1 -0.922 52.7 -36.4-111.0 117.1 17.2 19.5 16.1 60 60 A G S S- 0 0 21 -2,-0.6 79,-2.6 74,-0.5 2,-0.5 -0.325 105.0 -15.7 72.1-151.0 14.6 20.4 13.5 61 61 A T E -j 139 0B 77 77,-0.2 2,-0.6 -25,-0.1 79,-0.2 -0.753 50.9-165.5 -99.6 124.8 14.3 18.8 10.0 62 62 A I E -j 140 0B 1 77,-2.6 79,-2.9 -2,-0.5 2,-0.6 -0.924 6.8-160.2-109.9 106.0 17.2 16.8 8.5 63 63 A D E -j 141 0B 62 -2,-0.6 -25,-0.4 77,-0.2 79,-0.2 -0.749 3.6-166.9 -80.9 120.5 16.8 16.3 4.7 64 64 A M S S+ 0 0 0 77,-2.9 2,-1.6 -2,-0.6 78,-0.1 0.633 72.8 81.2 -86.0 -16.8 19.0 13.4 3.6 65 65 A N S S+ 0 0 6 76,-0.5 8,-2.6 56,-0.1 2,-0.3 -0.501 75.0 107.5 -86.8 67.7 18.6 14.1 -0.2 66 66 A V B -S 72 0C 8 -2,-1.6 2,-0.0 6,-0.3 5,-0.0 -0.958 65.0-121.6-142.0 154.5 21.3 16.8 -0.1 67 67 A D > - 0 0 43 4,-2.1 3,-2.1 -2,-0.3 -28,-0.1 -0.149 50.8 -78.2 -85.1-171.9 24.9 17.2 -1.3 68 68 A D T 3 S+ 0 0 99 1,-0.3 -1,-0.1 2,-0.1 -29,-0.0 0.637 135.1 48.3 -68.8 -10.4 28.0 18.0 0.8 69 69 A N T 3 S- 0 0 142 2,-0.1 -1,-0.3 -30,-0.0 -2,-0.0 0.170 121.9-107.0-108.6 13.9 27.0 21.7 0.9 70 70 A L < + 0 0 65 -3,-2.1 -2,-0.1 1,-0.3 -7,-0.1 0.629 67.4 152.4 72.8 16.8 23.4 20.8 1.8 71 71 A K - 0 0 125 1,-0.1 -4,-2.1 -5,-0.0 -1,-0.3 -0.659 52.9-105.0 -76.1 129.4 22.1 21.6 -1.6 72 72 A P B -S 66 0C 89 0, 0.0 2,-0.4 0, 0.0 -6,-0.3 -0.202 33.9-154.4 -55.3 138.9 18.9 19.6 -2.4 73 73 A L + 0 0 30 -8,-2.6 2,-0.2 -6,-0.1 -8,-0.0 -0.957 17.6 169.8-119.2 136.7 19.3 16.7 -4.8 74 74 A G >> - 0 0 18 -2,-0.4 4,-1.4 5,-0.0 3,-0.9 -0.511 52.8 -59.0-129.8-161.4 16.5 15.2 -7.0 75 75 A L H >> S+ 0 0 62 1,-0.3 4,-1.7 2,-0.2 3,-0.6 0.888 128.5 49.4 -53.7 -50.0 16.0 12.8 -9.9 76 76 A N H 34 S+ 0 0 135 1,-0.2 -1,-0.3 2,-0.2 -3,-0.0 0.751 108.3 54.4 -68.0 -20.9 18.3 14.6 -12.4 77 77 A D H <4 S+ 0 0 90 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.828 116.0 37.4 -78.5 -33.0 21.1 14.9 -9.9 78 78 A Y H << S+ 0 0 8 -4,-1.4 38,-0.2 -3,-0.6 -2,-0.2 0.653 89.1 115.7 -88.4 -21.8 21.2 11.2 -9.2 79 79 A K < - 0 0 64 -4,-1.7 31,-0.1 -5,-0.2 -5,-0.0 -0.273 66.9-125.4 -60.0 131.5 20.4 9.9 -12.7 80 80 A D > - 0 0 16 29,-0.4 3,-1.6 1,-0.1 -1,-0.1 -0.457 27.9-115.0 -65.3 142.9 23.1 7.8 -14.5 81 81 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.788 116.1 48.3 -53.0 -28.5 23.9 9.4 -17.9 82 82 A E T 3 S+ 0 0 110 27,-0.1 2,-0.3 23,-0.1 27,-0.2 0.513 91.8 97.1 -91.0 -7.7 22.6 6.3 -19.7 83 83 A Y < + 0 0 6 -3,-1.6 2,-0.3 26,-0.3 23,-0.1 -0.655 43.4 168.2 -85.4 138.5 19.3 6.0 -17.7 84 84 A D > - 0 0 65 -2,-0.3 4,-2.7 1,-0.1 5,-0.2 -0.929 31.5-142.5-147.6 123.8 16.1 7.5 -19.1 85 85 A L H > S+ 0 0 42 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.914 101.2 48.8 -53.3 -48.1 12.6 6.8 -17.7 86 86 A D H > S+ 0 0 114 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.903 114.9 44.8 -66.1 -35.2 10.9 6.6 -21.1 87 87 A K H > S+ 0 0 135 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.854 111.1 53.4 -75.1 -34.2 13.5 4.2 -22.5 88 88 A Y H X S+ 0 0 0 -4,-2.7 4,-2.2 2,-0.2 -2,-0.2 0.950 111.4 46.5 -57.5 -50.2 13.4 2.1 -19.3 89 89 A L H X S+ 0 0 24 -4,-2.7 4,-0.8 -5,-0.2 -2,-0.2 0.897 114.4 47.8 -62.2 -38.0 9.6 1.9 -19.7 90 90 A K H < S+ 0 0 169 -4,-2.0 3,-0.3 -5,-0.2 -1,-0.2 0.888 110.7 51.4 -70.9 -40.0 9.9 1.0 -23.4 91 91 A A H < S+ 0 0 34 -4,-2.7 -1,-0.2 1,-0.2 -2,-0.2 0.909 118.7 34.6 -60.7 -41.8 12.6 -1.6 -22.8 92 92 A Y H < S+ 0 0 3 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.352 75.5 136.9-106.6 7.5 10.7 -3.5 -20.1 93 93 A D >X> - 0 0 61 -4,-0.8 4,-3.3 -3,-0.3 3,-2.0 -0.328 56.2-136.1 -50.0 121.6 7.1 -3.2 -21.2 94 94 A P H 3>5S+ 0 0 49 0, 0.0 4,-1.4 0, 0.0 -1,-0.2 0.809 101.2 71.4 -52.2 -26.5 5.6 -6.7 -20.7 95 95 A S H 345S+ 0 0 101 1,-0.2 -2,-0.1 2,-0.2 -3,-0.0 0.783 121.1 8.9 -60.6 -32.2 4.0 -6.2 -24.1 96 96 A T H <45S+ 0 0 105 -3,-2.0 -1,-0.2 2,-0.1 -4,-0.1 0.621 134.7 47.0-121.2 -26.1 7.3 -6.5 -25.9 97 97 A W H ><5S- 0 0 47 -4,-3.3 3,-0.7 1,-0.2 -2,-0.2 0.679 89.5-157.2 -91.7 -23.3 9.8 -7.7 -23.1 98 98 A G T 3<< - 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