==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-JUL-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSFERASE 23-MAR-13 4JTE . COMPND 2 MOLECULE: 2-DEHYDRO-3-DEOXYPHOSPHOOCTONATE ALDOLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: NEISSERIA MENINGITIDIS; . AUTHOR T.M.ALLISON,F.C.COCHRANE,G.B.JAMESON,E.J.PARKER . 1017 12 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 36119.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 732 72.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 150 14.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 2.8 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 . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 71 7.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 113 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 333 32.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 1.2 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 0 4 0 0 4 4 4 0 0 3 1 4 0 3 5 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 5 14 9 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 . 0 4 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 0 ANTIPARALLEL BRIDGES PER LADDER . 9 0 0 0 0 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 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 M 0 0 94 0, 0.0 11,-0.3 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 127.0 15.7 35.7 51.9 2 2 A D - 0 0 87 9,-0.1 2,-0.4 189,-0.1 9,-0.2 -0.586 360.0-149.1 -89.2 157.2 12.1 35.5 50.8 3 3 A I E -A 10 0A 6 7,-2.6 7,-3.0 -2,-0.2 2,-0.5 -0.997 8.9-141.3-125.7 133.7 10.8 34.4 47.4 4 4 A K E -A 9 0A 113 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.838 14.7-175.1 -94.2 128.5 7.6 35.8 45.8 5 5 A I E > -A 8 0A 6 3,-2.5 3,-2.4 -2,-0.5 2,-0.2 -0.928 68.2 -60.5-124.4 97.5 5.5 33.3 43.9 6 6 A N T 3 S- 0 0 92 -2,-0.5 81,-0.1 1,-0.3 -1,-0.0 -0.414 121.6 -16.2 52.2-124.1 2.8 35.4 42.4 7 7 A D T 3 S+ 0 0 163 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.414 118.4 99.7 -85.3 1.6 1.0 36.9 45.4 8 8 A I E < -A 5 0A 23 -3,-2.4 -3,-2.5 41,-0.0 2,-0.6 -0.743 60.4-150.4 -90.9 136.0 2.6 34.4 47.9 9 9 A T E -A 4 0A 56 -2,-0.4 2,-0.6 -5,-0.2 -5,-0.2 -0.946 14.1-165.9-100.9 117.8 5.6 35.4 50.1 10 10 A L E +A 3 0A 0 -7,-3.0 -7,-2.6 -2,-0.6 2,-0.3 -0.927 28.9 125.5-105.1 121.6 7.6 32.3 50.9 11 11 A G > - 0 0 0 -2,-0.6 3,-2.0 213,-0.3 -9,-0.1 -0.961 67.9-103.7-168.5 160.5 10.2 32.7 53.6 12 12 A N T 3 S+ 0 0 7 178,-0.4 4,-0.1 1,-0.3 -10,-0.1 0.628 122.0 41.2 -67.2 -13.7 11.5 31.3 56.9 13 13 A N T 3 S+ 0 0 82 2,-0.1 -1,-0.3 211,-0.0 211,-0.1 0.131 102.3 87.1-115.6 26.2 9.9 34.1 58.9 14 14 A S S < S- 0 0 15 -3,-2.0 -3,-0.1 1,-0.1 3,-0.1 -0.781 95.8 -74.8-114.8 159.3 6.6 34.2 56.9 15 15 A P - 0 0 83 0, 0.0 -4,-0.2 0, 0.0 -1,-0.1 -0.239 67.2 -93.4 -52.5 139.5 3.4 32.2 57.5 16 16 A F - 0 0 2 225,-0.1 2,-0.4 226,-0.1 209,-0.3 -0.236 34.1-140.4 -62.9 143.8 4.0 28.7 56.2 17 17 A V E -b 225 0B 0 207,-2.1 209,-2.4 30,-0.1 2,-0.5 -0.860 11.4-137.8-100.8 136.3 3.0 27.8 52.7 18 18 A L E -bc 226 49B 0 30,-2.6 32,-2.8 -2,-0.4 2,-0.6 -0.825 13.2-167.8 -96.9 128.6 1.5 24.4 52.0 19 19 A F E +bc 227 50B 1 207,-2.8 209,-2.6 -2,-0.5 2,-0.3 -0.984 33.9 135.2-113.6 115.1 2.7 22.5 49.0 20 20 A G E + c 0 51B 1 30,-1.9 32,-1.8 -2,-0.6 2,-0.3 -0.991 3.2 106.2-159.8 161.2 0.3 19.6 48.3 21 21 A G E - c 0 52B 15 -2,-0.3 2,-0.3 30,-0.2 32,-0.2 -0.854 64.4 -25.6 169.7-126.4 -1.7 17.7 45.9 22 22 A I E - 0 0 41 30,-1.6 32,-0.3 -2,-0.3 3,-0.2 -0.772 43.4-123.4-122.4 164.3 -1.3 14.3 44.3 23 23 A N E S+ 0 0 97 1,-0.3 31,-1.8 -2,-0.3 2,-0.4 0.993 90.8 5.1 -68.9 -65.2 1.5 11.9 43.5 24 24 A V E S- c 0 54B 26 29,-0.2 2,-0.4 31,-0.1 -1,-0.3 -0.974 78.1-111.6-130.1 133.6 1.1 11.4 39.8 25 25 A L + 0 0 0 29,-3.5 44,-1.8 -2,-0.4 45,-0.2 -0.527 42.7 160.4 -64.4 123.1 -1.2 13.1 37.3 26 26 A E - 0 0 52 -2,-0.4 2,-0.3 1,-0.4 -1,-0.2 0.708 60.7 -7.5-115.7 -37.8 -3.8 10.5 36.1 27 27 A S > - 0 0 46 1,-0.1 4,-1.8 47,-0.0 -1,-0.4 -0.996 57.1-116.3-157.1 162.2 -6.7 12.6 34.7 28 28 A L H > S+ 0 0 70 -2,-0.3 4,-2.6 1,-0.2 5,-0.2 0.954 111.6 48.1 -62.8 -49.6 -8.1 16.1 34.4 29 29 A D H > S+ 0 0 127 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.900 113.0 46.4 -64.9 -42.4 -11.2 15.5 36.4 30 30 A S H > S+ 0 0 62 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.885 113.3 50.2 -65.2 -43.0 -9.5 13.8 39.3 31 31 A T H X S+ 0 0 0 -4,-1.8 4,-2.8 2,-0.2 5,-0.2 0.920 111.5 46.9 -59.4 -48.1 -6.8 16.4 39.5 32 32 A L H X S+ 0 0 27 -4,-2.6 4,-2.3 2,-0.2 -2,-0.2 0.892 112.8 50.9 -62.2 -40.5 -9.3 19.3 39.5 33 33 A Q H X S+ 0 0 142 -4,-2.2 4,-1.5 -5,-0.2 -2,-0.2 0.939 113.3 43.4 -62.2 -49.9 -11.4 17.6 42.2 34 34 A T H X S+ 0 0 38 -4,-2.5 4,-2.0 1,-0.2 3,-0.4 0.948 114.9 49.2 -62.4 -46.6 -8.4 17.0 44.5 35 35 A C H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 -1,-0.2 0.902 106.3 57.6 -58.5 -41.0 -7.1 20.5 43.9 36 36 A A H X S+ 0 0 38 -4,-2.3 4,-2.4 1,-0.2 -1,-0.2 0.867 106.4 49.8 -59.5 -37.9 -10.5 21.9 44.6 37 37 A H H X S+ 0 0 92 -4,-1.5 4,-2.2 -3,-0.4 5,-0.2 0.922 111.5 46.4 -68.8 -45.7 -10.5 20.2 48.0 38 38 A Y H X S+ 0 0 30 -4,-2.0 4,-2.7 1,-0.2 5,-0.2 0.909 113.8 50.9 -58.6 -44.5 -7.0 21.5 49.0 39 39 A V H X S+ 0 0 9 -4,-2.9 4,-2.4 -5,-0.2 5,-0.2 0.925 110.4 47.1 -62.0 -46.6 -8.1 25.0 47.8 40 40 A E H X S+ 0 0 93 -4,-2.4 4,-1.9 -5,-0.2 -2,-0.2 0.916 115.9 45.0 -63.0 -43.3 -11.3 25.1 49.8 41 41 A V H X S+ 0 0 0 -4,-2.2 4,-1.3 2,-0.2 -2,-0.2 0.917 115.5 45.9 -67.5 -44.9 -9.6 23.8 53.0 42 42 A T H X>S+ 0 0 6 -4,-2.7 5,-2.5 -5,-0.2 4,-0.9 0.903 112.2 51.9 -70.6 -35.3 -6.6 26.2 52.7 43 43 A R H ><5S+ 0 0 181 -4,-2.4 3,-0.7 -5,-0.2 -1,-0.2 0.921 108.4 49.4 -63.0 -47.6 -8.7 29.2 51.9 44 44 A K H 3<5S+ 0 0 100 -4,-1.9 -1,-0.2 1,-0.2 -2,-0.2 0.790 116.5 43.5 -67.3 -22.0 -11.0 28.7 54.9 45 45 A L H 3<5S- 0 0 39 -4,-1.3 -1,-0.2 -5,-0.1 -2,-0.2 0.514 110.7-121.0 -93.6 -7.4 -7.9 28.4 57.2 46 46 A G T <<5 + 0 0 57 -4,-0.9 -3,-0.2 -3,-0.7 -4,-0.1 0.850 61.1 145.9 70.5 37.6 -6.1 31.3 55.5 47 47 A I < - 0 0 8 -5,-2.5 -1,-0.2 -6,-0.1 -2,-0.1 -0.914 52.1-119.2-110.3 122.2 -3.0 29.2 54.5 48 48 A P - 0 0 43 0, 0.0 -30,-2.6 0, 0.0 2,-0.4 -0.308 36.6-157.3 -58.5 144.5 -1.2 30.0 51.3 49 49 A Y E -c 18 0B 9 -32,-0.2 2,-0.4 -30,-0.1 -30,-0.2 -0.979 22.9-173.7-138.0 132.3 -1.3 27.0 48.9 50 50 A I E -c 19 0B 0 -32,-2.8 -30,-1.9 -2,-0.4 2,-0.3 -0.990 28.8-129.7-121.9 126.8 0.7 25.7 45.9 51 51 A F E -cd 20 89B 0 37,-2.0 39,-2.2 -2,-0.4 2,-0.4 -0.613 25.8-162.6 -82.4 134.7 -0.7 22.6 44.1 52 52 A K E +cd 21 90B 15 -32,-1.8 -30,-1.6 -2,-0.3 2,-0.3 -0.911 22.1 137.4-121.0 137.5 1.8 19.8 43.5 53 53 A A E - 0 0 0 37,-1.6 2,-0.4 -2,-0.4 39,-0.3 -0.954 40.0-122.9-163.6 156.1 1.8 16.8 41.2 54 54 A S E -c 24 0B 9 -31,-1.8 -29,-3.5 -32,-0.3 15,-0.2 -0.857 5.7-160.0 -98.1 140.2 4.2 14.8 38.9 55 55 A F S S+ 0 0 2 -2,-0.4 15,-2.5 37,-0.3 2,-0.3 0.550 83.8 33.8 -86.4 -7.8 3.4 14.3 35.2 56 56 A D - 0 0 10 13,-0.1 2,-0.8 12,-0.1 -1,-0.2 -0.974 69.1-142.9-153.4 128.2 5.8 11.3 35.1 57 57 A K - 0 0 67 10,-2.0 3,-0.2 -2,-0.3 575,-0.1 -0.850 17.3-172.9 -93.4 109.5 6.7 8.6 37.6 58 58 A A S S+ 0 0 14 -2,-0.8 574,-2.1 1,-0.2 2,-0.6 0.788 74.4 51.7 -80.2 -27.5 10.4 8.0 36.9 59 59 A N S S- 0 0 65 572,-0.2 -1,-0.2 573,-0.1 2,-0.2 -0.884 76.2-178.2-111.9 98.7 10.7 5.0 39.3 60 60 A R - 0 0 16 -2,-0.6 3,-0.1 570,-0.2 7,-0.1 -0.554 34.5-125.7 -97.9 155.4 8.0 2.4 38.4 61 61 A S S S+ 0 0 97 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.934 97.8 9.6 -65.3 -46.7 7.3 -1.0 40.2 62 62 A S S S- 0 0 26 1,-0.0 3,-0.1 605,-0.0 -1,-0.1 -0.860 82.4-110.0-125.9 158.4 7.5 -2.8 36.9 63 63 A I S S+ 0 0 33 -2,-0.3 2,-0.7 1,-0.3 -2,-0.1 0.788 121.4 62.6 -56.7 -24.6 8.7 -1.7 33.6 64 64 A H S S+ 0 0 151 2,-0.0 2,-0.3 -4,-0.0 -1,-0.3 -0.839 77.4 109.1-101.6 89.3 5.1 -2.2 33.1 65 65 A S S S- 0 0 38 -2,-0.7 2,-0.1 -3,-0.1 -5,-0.1 -0.960 80.1 -79.5-153.8 150.5 3.4 0.3 35.4 66 66 A Y - 0 0 144 -2,-0.3 3,-0.1 1,-0.2 -2,-0.0 -0.355 34.2-163.3 -56.1 124.8 1.4 3.5 34.6 67 67 A R - 0 0 101 1,-0.3 -10,-2.0 -2,-0.1 3,-0.2 0.559 40.8-113.2 -84.2 -10.2 3.9 6.3 34.0 68 68 A G - 0 0 5 -12,-0.2 -1,-0.3 1,-0.2 -42,-0.2 -0.375 50.8 -52.0 94.2-179.3 1.2 9.1 34.4 69 69 A V S S- 0 0 38 -44,-1.8 4,-0.4 -15,-0.2 -1,-0.2 0.684 77.6-132.0 -71.5 -21.0 -0.0 11.4 31.7 70 70 A G > - 0 0 17 -15,-2.5 4,-2.4 -3,-0.2 5,-0.2 -0.163 33.7 -60.6 91.4 174.2 3.4 12.7 30.4 71 71 A L H > S+ 0 0 49 2,-0.2 4,-2.9 1,-0.2 5,-0.2 0.914 126.7 46.0 -63.4 -50.2 4.7 16.1 29.7 72 72 A E H > S+ 0 0 79 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.944 122.1 35.2 -66.0 -49.5 2.3 17.4 27.0 73 73 A E H > S+ 0 0 43 -4,-0.4 4,-2.3 2,-0.2 -1,-0.2 0.862 115.7 58.1 -72.4 -35.4 -0.9 16.3 28.7 74 74 A G H X S+ 0 0 0 -4,-2.4 4,-2.3 1,-0.2 -2,-0.2 0.931 105.5 48.3 -59.9 -46.4 0.5 17.1 32.1 75 75 A L H X S+ 0 0 17 -4,-2.9 4,-2.6 2,-0.2 -1,-0.2 0.892 108.4 54.6 -63.5 -36.7 1.2 20.7 31.2 76 76 A K H X S+ 0 0 124 -4,-1.4 4,-1.9 -5,-0.2 -2,-0.2 0.933 109.1 49.0 -63.5 -40.3 -2.4 21.1 29.7 77 77 A I H X S+ 0 0 12 -4,-2.3 4,-2.2 1,-0.2 -2,-0.2 0.927 110.6 50.1 -62.1 -44.9 -3.7 19.9 33.1 78 78 A F H X S+ 0 0 0 -4,-2.3 4,-2.6 2,-0.2 -2,-0.2 0.893 107.8 52.9 -60.3 -41.3 -1.5 22.3 35.0 79 79 A E H X S+ 0 0 102 -4,-2.6 4,-2.4 1,-0.2 -1,-0.2 0.902 109.9 50.1 -59.2 -40.8 -2.7 25.2 32.7 80 80 A K H X S+ 0 0 51 -4,-1.9 4,-3.0 2,-0.2 5,-0.2 0.879 109.3 50.4 -64.6 -41.1 -6.3 24.2 33.6 81 81 A V H X S+ 0 0 0 -4,-2.2 4,-2.7 2,-0.2 5,-0.5 0.949 112.8 46.5 -62.2 -48.6 -5.5 24.2 37.4 82 82 A K H X S+ 0 0 55 -4,-2.6 4,-2.1 1,-0.2 -2,-0.2 0.914 115.2 46.7 -61.2 -42.4 -3.9 27.7 37.2 83 83 A A H < S+ 0 0 86 -4,-2.4 -2,-0.2 -5,-0.2 -1,-0.2 0.939 117.0 42.4 -66.8 -47.8 -6.8 29.0 35.1 84 84 A E H < S+ 0 0 120 -4,-3.0 -2,-0.2 1,-0.2 -1,-0.2 0.891 131.1 20.4 -68.4 -41.9 -9.6 27.5 37.4 85 85 A F H < S- 0 0 32 -4,-2.7 -3,-0.2 -5,-0.2 -2,-0.2 0.648 88.1-133.1-107.9 -14.8 -8.1 28.3 40.8 86 86 A G < + 0 0 64 -4,-2.1 -4,-0.2 -5,-0.5 -3,-0.1 0.843 61.7 129.4 63.5 37.0 -5.6 31.1 40.2 87 87 A I - 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0 0 1 -4,-3.1 -16,-0.1 1,-0.1 -1,-0.1 -0.660 60.9-152.4 -88.1 129.2 4.8 25.7 36.2 107 107 A D S S+ 0 0 28 -2,-0.4 24,-0.9 -18,-0.4 2,-0.4 0.898 85.7 31.4 -61.8 -46.0 5.6 28.3 38.7 108 108 A V E S-ef 90 131B 0 -19,-2.2 -17,-1.5 22,-0.1 2,-0.4 -0.953 70.7-160.7-117.7 133.2 8.1 26.1 40.7 109 109 A I E -ef 91 132B 0 22,-2.3 24,-2.6 -2,-0.4 2,-0.4 -0.918 14.8-141.1-113.7 144.4 10.1 23.4 39.2 110 110 A Q E -ef 92 133B 6 -19,-2.1 -17,-2.0 -2,-0.4 24,-0.2 -0.898 6.4-144.8-118.5 130.5 11.6 20.7 41.3 111 111 A L E - f 0 134B 0 22,-2.5 24,-1.7 -2,-0.4 5,-0.1 -0.830 31.7-127.0 -88.6 110.7 14.9 18.9 41.2 112 112 A P > - 0 0 14 0, 0.0 3,-1.0 0, 0.0 4,-0.3 -0.259 16.6-119.0 -63.1 148.7 14.4 15.3 42.3 113 113 A A G > S+ 0 0 18 1,-0.3 3,-1.4 2,-0.2 4,-0.2 0.896 112.4 53.9 -57.0 -40.6 16.6 14.0 45.1 114 114 A A G 3 S+ 0 0 28 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.787 113.6 42.8 -62.6 -29.8 18.2 11.3 43.0 115 115 A L G X S+ 0 0 5 -3,-1.0 3,-2.5 1,-0.2 -1,-0.3 0.305 78.1 113.6 -99.2 9.9 19.2 13.9 40.4 116 116 A A T < S+ 0 0 2 -3,-1.4 -1,-0.2 -4,-0.3 -2,-0.1 0.643 82.5 41.2 -65.4 -20.0 20.4 16.6 42.7 117 117 A R T 3 S+ 0 0 98 -3,-0.3 2,-1.0 -4,-0.2 -1,-0.3 0.103 79.8 117.9-110.1 17.6 24.0 16.4 41.6 118 118 A Q X> - 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