==== 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 26-AUG-12 4GRS . COMPND 2 MOLECULE: PHOSPHO-2-DEHYDRO-3-DEOXYHEPTONATE ALDOLASE, 2-DE . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOTOGA MARITIMA, PYROCOCCUS FURIOS . AUTHOR P.J.CROSS,T.M.ALLISON,R.C.J.DOBSON,G.B.JAMESON,E.J.PARKER . 1333 10 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 43919.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 937 70.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 148 11.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 103 7.7 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 12 0.9 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 . 129 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 134 10.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 346 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.8 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 8 0 3 5 0 0 0 11 4 6 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 12 4 12 8 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 PARALLEL BRIDGES PER LADDER . 11 3 5 4 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 ANTIPARALLEL BRIDGES PER LADDER . 4 0 4 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 0 0, 0.0 40,-1.9 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 142.0 -7.4 5.9 45.2 2 2 A I E -AB 40 63A 1 61,-2.0 61,-1.9 38,-0.2 2,-0.5 -0.978 360.0-156.2-131.0 139.4 -8.9 9.4 44.6 3 3 A V E -AB 39 62A 0 36,-2.9 36,-2.8 -2,-0.4 2,-0.4 -0.945 6.0-162.0-120.3 112.3 -11.0 10.7 41.7 4 4 A V E -AB 38 61A 2 57,-2.4 56,-2.2 -2,-0.5 57,-1.2 -0.784 16.5-140.5 -90.5 131.7 -11.1 14.4 41.0 5 5 A L E - B 0 59A 1 32,-2.2 32,-0.4 -2,-0.4 54,-0.2 -0.751 21.8-101.9 -96.7 140.0 -14.0 15.5 38.7 6 6 A K > - 0 0 87 52,-2.5 3,-1.6 -2,-0.4 31,-0.2 -0.098 43.7-100.3 -49.7 153.6 -13.8 18.2 36.0 7 7 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.779 117.5 45.2 -55.3 -36.5 -15.3 21.6 37.0 8 8 A G T 3 S+ 0 0 67 28,-0.0 -2,-0.1 2,-0.0 28,-0.1 0.436 80.1 139.6 -89.9 0.4 -18.7 21.3 35.3 9 9 A S < - 0 0 32 -3,-1.6 2,-0.2 49,-0.2 -4,-0.0 -0.036 33.5-159.2 -53.4 144.4 -19.5 17.7 36.4 10 10 A T >> - 0 0 70 1,-0.0 4,-1.3 0, 0.0 3,-0.6 -0.459 36.3 -85.5-114.8-172.3 -23.1 17.0 37.4 11 11 A E H 3> S+ 0 0 117 1,-0.2 4,-1.7 2,-0.2 5,-0.1 0.780 121.6 62.0 -68.2 -29.5 -24.9 14.4 39.5 12 12 A E H 3> S+ 0 0 140 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.819 103.1 51.8 -63.5 -33.8 -25.2 11.9 36.6 13 13 A D H <> S+ 0 0 33 -3,-0.6 4,-2.1 2,-0.2 -2,-0.2 0.903 104.3 54.0 -71.1 -45.2 -21.4 11.8 36.5 14 14 A I H X S+ 0 0 11 -4,-1.3 4,-2.5 1,-0.2 -2,-0.2 0.905 109.3 50.3 -56.5 -42.0 -21.1 11.0 40.2 15 15 A R H X S+ 0 0 60 -4,-1.7 4,-2.6 1,-0.2 -1,-0.2 0.881 107.1 53.9 -62.6 -38.2 -23.5 8.1 39.6 16 16 A K H X S+ 0 0 107 -4,-1.4 4,-1.2 1,-0.2 -2,-0.2 0.857 111.3 46.4 -65.8 -33.9 -21.3 6.9 36.6 17 17 A V H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.892 112.7 48.2 -72.7 -43.2 -18.3 6.9 38.9 18 18 A V H X S+ 0 0 53 -4,-2.5 4,-2.5 1,-0.2 -2,-0.2 0.914 110.0 52.5 -65.3 -42.6 -20.1 5.0 41.8 19 19 A K H X S+ 0 0 64 -4,-2.6 4,-1.0 1,-0.2 -1,-0.2 0.863 111.3 47.9 -60.0 -37.8 -21.4 2.4 39.4 20 20 A L H < S+ 0 0 37 -4,-1.2 4,-0.3 -5,-0.2 -1,-0.2 0.885 112.7 47.5 -68.5 -40.7 -17.9 1.9 38.1 21 21 A A H ><>S+ 0 0 0 -4,-2.2 5,-1.7 1,-0.2 3,-0.7 0.807 109.0 54.3 -73.4 -30.4 -16.5 1.6 41.6 22 22 A E H ><5S+ 0 0 59 -4,-2.5 3,-1.2 3,-0.2 -1,-0.2 0.747 97.9 64.4 -72.0 -26.4 -19.3 -0.8 42.6 23 23 A S T 3<5S+ 0 0 84 -4,-1.0 -1,-0.2 1,-0.3 -2,-0.2 0.605 105.5 45.2 -72.4 -12.1 -18.3 -3.1 39.6 24 24 A Y T < 5S- 0 0 71 -3,-0.7 -1,-0.3 -4,-0.3 -2,-0.2 0.259 123.5-107.2-104.9 6.5 -15.0 -3.6 41.4 25 25 A N T < 5S+ 0 0 151 -3,-1.2 2,-0.4 1,-0.2 -3,-0.2 0.948 76.3 133.1 61.6 53.5 -16.7 -4.2 44.8 26 26 A L < - 0 0 20 -5,-1.7 -1,-0.2 -8,-0.2 -2,-0.2 -0.995 46.9-141.3-137.7 130.5 -15.6 -0.8 46.2 27 27 A K E -C 42 0A 91 15,-0.8 15,-3.1 -2,-0.4 2,-0.3 -0.281 21.5-134.7 -81.2 172.8 -17.6 1.8 48.1 28 28 A C E -C 41 0A 24 13,-0.2 2,-0.4 -2,-0.1 13,-0.2 -0.876 13.7-149.1-130.0 157.7 -17.2 5.6 47.7 29 29 A H E -C 40 0A 85 11,-1.4 11,-1.5 -2,-0.3 2,-0.3 -0.807 22.9-156.9-124.9 91.1 -16.9 8.8 49.7 30 30 A I E -C 39 0A 83 -2,-0.4 2,-0.5 9,-0.2 9,-0.2 -0.504 8.7-170.5 -67.4 124.3 -18.4 11.6 47.6 31 31 A S E -C 38 0A 10 7,-2.3 7,-2.4 -2,-0.3 2,-0.8 -0.840 5.9-164.3-124.1 92.8 -17.0 14.9 48.7 32 32 A K E +C 37 0A 108 -2,-0.5 5,-0.2 5,-0.2 2,-0.1 -0.681 22.3 177.1 -78.5 109.1 -18.8 17.9 47.2 33 33 A G - 0 0 22 3,-1.9 677,-0.1 -2,-0.8 -1,-0.0 -0.111 43.2 -78.7 -99.9-161.8 -16.5 20.9 47.7 34 34 A Q S S- 0 0 128 1,-0.1 3,-0.1 677,-0.1 678,-0.1 0.936 119.1 -2.1 -69.9 -50.8 -16.5 24.6 46.8 35 35 A E S S+ 0 0 70 1303,-1.8 2,-0.3 1,-0.2 -1,-0.1 0.530 131.0 40.0-119.9 -14.2 -15.4 24.4 43.1 36 36 A R - 0 0 9 1302,-0.1 -3,-1.9 -28,-0.1 2,-0.5 -0.971 65.0-134.3-138.1 153.5 -14.8 20.7 42.6 37 37 A T E - C 0 32A 25 -32,-0.4 -32,-2.2 -2,-0.3 2,-0.5 -0.919 22.6-166.8-106.0 131.0 -16.2 17.3 43.5 38 38 A V E -AC 4 31A 8 -7,-2.4 -7,-2.3 -2,-0.5 2,-0.5 -0.969 4.7-162.8-123.1 126.8 -13.8 14.6 44.8 39 39 A I E -AC 3 30A 0 -36,-2.8 -36,-2.9 -2,-0.5 2,-0.6 -0.942 6.6-154.3-112.2 122.1 -14.7 10.9 45.1 40 40 A G E -AC 2 29A 1 -11,-1.5 -11,-1.4 -2,-0.5 2,-0.5 -0.851 14.5-137.1 -95.5 120.1 -12.5 8.6 47.3 41 41 A I E - C 0 28A 0 -40,-1.9 2,-0.5 -2,-0.6 -13,-0.2 -0.655 21.0-148.2 -78.6 120.8 -12.6 5.0 46.3 42 42 A I E + C 0 27A 21 -15,-3.1 -15,-0.8 -2,-0.5 2,-0.3 -0.786 51.4 29.1-101.2 129.3 -12.8 2.8 49.5 43 43 A G S S- 0 0 4 1293,-1.1 2,-1.5 -2,-0.5 660,-0.2 -0.894 107.3 -19.8 130.0-159.6 -11.2 -0.7 49.7 44 44 A D > + 0 0 67 -2,-0.3 3,-0.6 1,-0.2 4,-0.4 -0.525 63.0 151.0 -90.2 70.5 -8.3 -2.6 48.3 45 45 A D T 3 + 0 0 0 -2,-1.5 -1,-0.2 1,-0.2 -3,-0.0 0.352 40.8 107.9 -77.7 4.2 -7.6 -0.5 45.2 46 46 A R T 3 S+ 0 0 8 1,-0.2 -1,-0.2 -3,-0.1 -2,-0.1 0.882 92.4 21.4 -52.5 -46.3 -4.0 -1.6 45.4 47 47 A Y S < S+ 0 0 69 -3,-0.6 -1,-0.2 2,-0.1 -2,-0.1 0.663 101.2 105.9 -98.7 -18.8 -4.2 -3.9 42.4 48 48 A V S S- 0 0 26 -4,-0.4 2,-0.2 1,-0.1 1091,-0.1 -0.305 73.6-115.0 -62.1 143.6 -7.2 -2.3 40.7 49 49 A V - 0 0 51 1,-0.1 3,-0.3 4,-0.0 4,-0.3 -0.565 9.1-148.1 -92.5 149.6 -6.4 -0.2 37.6 50 50 A A S >> S+ 0 0 19 -2,-0.2 4,-2.1 1,-0.2 3,-1.3 0.784 80.2 88.7 -78.9 -30.3 -6.8 3.5 37.1 51 51 A D H 3> S+ 0 0 31 1,-0.3 4,-1.8 2,-0.2 -1,-0.2 0.761 84.6 52.8 -38.4 -47.7 -7.5 3.3 33.4 52 52 A K H 3> S+ 0 0 27 -3,-0.3 4,-0.7 2,-0.2 -1,-0.3 0.834 111.9 43.4 -67.0 -38.3 -11.2 2.9 33.8 53 53 A F H X4 S+ 0 0 0 -3,-1.3 3,-0.6 -4,-0.3 6,-0.2 0.907 116.2 47.6 -71.9 -44.7 -11.7 5.9 36.0 54 54 A E H 3< S+ 0 0 80 -4,-2.1 -2,-0.2 1,-0.2 -1,-0.2 0.750 103.0 64.2 -67.1 -25.9 -9.4 8.1 33.9 55 55 A S H 3< S+ 0 0 12 -4,-1.8 -1,-0.2 -5,-0.3 -2,-0.2 0.828 81.4 103.4 -66.4 -32.4 -11.2 6.9 30.7 56 56 A L S X< S- 0 0 33 -4,-0.7 3,-1.0 -3,-0.6 -3,-0.0 -0.269 74.2-137.6 -56.9 133.8 -14.4 8.6 32.0 57 57 A D T 3 S+ 0 0 137 1,-0.2 -1,-0.1 -51,-0.0 -51,-0.1 0.754 102.2 52.2 -63.7 -28.6 -15.2 11.9 30.3 58 58 A C T 3 S+ 0 0 7 -45,-0.1 -52,-2.5 -53,-0.1 2,-0.5 0.558 88.1 96.7 -87.7 -11.3 -16.1 13.5 33.6 59 59 A V E < -B 5 0A 8 -3,-1.0 -54,-0.3 -6,-0.2 3,-0.1 -0.717 46.6-175.8 -89.8 122.6 -12.9 12.6 35.4 60 60 A E E - 0 0 57 -56,-2.2 2,-0.3 -2,-0.5 -55,-0.2 0.944 66.7 -15.7 -77.2 -54.4 -10.1 15.2 35.6 61 61 A S E -B 4 0A 47 -57,-1.2 -57,-2.4 2,-0.0 2,-0.5 -0.990 51.4-142.2-150.8 156.9 -7.4 13.2 37.3 62 62 A V E -B 3 0A 17 -2,-0.3 2,-0.6 -59,-0.2 -59,-0.2 -0.983 13.8-165.2-125.8 122.8 -6.8 10.0 39.4 63 63 A V E -B 2 0A 36 -61,-1.9 -61,-2.0 -2,-0.5 2,-0.2 -0.927 16.2-137.3-109.9 117.6 -4.4 9.9 42.3 64 64 A R + 0 0 82 -2,-0.6 3,-0.1 -63,-0.2 -18,-0.0 -0.477 23.8 174.7 -71.8 140.5 -3.3 6.6 43.6 65 65 A V + 0 0 15 1,-0.2 2,-0.3 -2,-0.2 -1,-0.2 0.769 63.9 59.1-109.2 -64.5 -3.1 6.2 47.4 66 66 A L S S- 0 0 10 1,-0.1 -1,-0.2 2,-0.0 638,-0.0 -0.548 92.7-117.0 -70.9 128.5 -2.4 2.6 48.2 67 67 A K - 0 0 61 -2,-0.3 6,-0.1 1,-0.1 -1,-0.1 -0.482 14.2-127.1 -73.5 136.8 0.9 1.6 46.5 68 68 A P S S+ 0 0 30 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.683 92.2 71.6 -56.9 -28.1 0.7 -1.2 43.8 69 69 A Y + 0 0 6 1,-0.1 -2,-0.1 2,-0.1 150,-0.1 -0.746 50.9 165.9 -90.2 140.3 3.4 -3.3 45.6 70 70 A K + 0 0 54 -2,-0.3 6,-0.4 3,-0.1 3,-0.3 0.710 69.4 52.1-118.0 -44.8 2.5 -5.0 48.8 71 71 A L S S+ 0 0 60 1,-0.2 -2,-0.1 4,-0.1 151,-0.0 0.872 110.0 47.4 -67.3 -41.6 5.2 -7.5 49.5 72 72 A V S S+ 0 0 0 146,-0.1 191,-1.2 190,-0.1 192,-0.5 0.720 91.1 109.9 -72.9 -21.1 8.2 -5.2 49.2 73 73 A S B -D 262 0B 9 -3,-0.3 4,-0.3 189,-0.2 189,-0.2 -0.173 66.2-144.3 -59.5 144.4 6.5 -2.6 51.4 74 74 A R S S+ 0 0 60 187,-1.4 -1,-0.1 2,-0.2 188,-0.1 0.706 101.7 64.0 -78.3 -23.6 7.8 -1.9 54.9 75 75 A E S S+ 0 0 85 186,-0.3 -1,-0.2 1,-0.2 -4,-0.1 0.924 107.8 39.9 -61.0 -45.9 4.2 -1.4 55.9 76 76 A F S S+ 0 0 112 -6,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.561 133.6 24.6 -81.4 -8.5 3.4 -5.1 55.1 77 77 A H S S- 0 0 63 -4,-0.3 -1,-0.3 -3,-0.1 -2,-0.1 -0.523 71.2-175.7-158.8 74.8 6.8 -6.3 56.6 78 78 A P + 0 0 82 0, 0.0 2,-0.2 0, 0.0 -4,-0.1 0.678 58.5 76.6 -57.6 -27.3 8.1 -3.8 59.2 79 79 A E S S- 0 0 114 1,-0.1 184,-0.1 0, 0.0 0, 0.0 -0.570 88.8 -96.2 -94.1 151.4 11.5 -5.5 59.9 80 80 A D - 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