==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 29-SEP-08 3EPN . COMPND 2 MOLECULE: THIAMINE BIOSYNTHESIS PROTEIN THIC; . SOURCE 2 ORGANISM_SCIENTIFIC: CAULOBACTER CRESCENTUS; . AUTHOR S.LI,A.CHATTERJEE,Y.ZHANG,T.L.GROVE,M.LEE,C.KREBS, . 1042 7 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35004.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 691 66.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 68 6.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 37 3.6 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 . 0 0.0 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 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 134 12.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 333 32.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 25 2.4 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 1 6 4 3 3 2 3 1 4 3 2 0 0 0 2 0 2 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 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 0 PARALLEL BRIDGES PER LADDER . 0 2 3 1 0 2 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 2 0 0 0 0 0 2 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 5 A S > 0 0 134 0, 0.0 4,-1.9 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -51.1 63.3 35.4 -23.3 2 6 A T H > + 0 0 41 1,-0.2 4,-2.8 2,-0.2 5,-0.1 0.874 360.0 63.3 -57.0 -34.7 61.1 36.4 -20.3 3 7 A I H > S+ 0 0 41 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.821 101.3 47.0 -61.8 -35.6 61.4 32.7 -19.6 4 8 A K H > S+ 0 0 46 -3,-0.5 4,-1.4 2,-0.2 -1,-0.2 0.914 110.4 53.1 -71.1 -44.4 65.1 32.9 -19.2 5 9 A A H X S+ 0 0 48 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.937 116.3 40.4 -52.3 -49.1 64.7 35.9 -16.9 6 10 A V H >X S+ 0 0 0 -4,-2.8 4,-2.0 1,-0.2 3,-0.9 0.983 112.2 51.1 -65.0 -61.0 62.3 33.9 -14.8 7 11 A A H 3< S+ 0 0 49 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.2 0.653 114.1 47.3 -56.9 -17.7 64.0 30.5 -14.7 8 12 A E H 3< S+ 0 0 140 -4,-1.4 -1,-0.3 -3,-0.2 -2,-0.2 0.781 113.3 45.0 -92.5 -31.7 67.2 32.2 -13.6 9 13 A T H << S+ 0 0 54 -4,-1.3 -2,-0.2 -3,-0.9 -3,-0.1 0.802 90.1 93.5 -85.4 -32.7 65.8 34.4 -10.9 10 14 A I S < S- 0 0 15 -4,-2.0 2,-0.6 -5,-0.1 203,-0.1 -0.313 73.1-125.3 -71.5 145.2 63.5 32.0 -9.0 11 15 A S + 0 0 32 202,-0.2 2,-0.2 -2,-0.0 -1,-0.1 -0.811 39.9 166.3 -93.2 120.8 64.7 30.1 -6.0 12 16 A T + 0 0 73 -2,-0.6 47,-0.2 47,-0.1 46,-0.1 -0.759 22.3 53.9-126.6 168.8 64.2 26.3 -6.3 13 17 A G S S- 0 0 19 45,-3.7 47,-0.1 -2,-0.2 45,-0.0 -0.171 88.2 -12.2 99.6 172.3 65.3 23.1 -4.6 14 18 A P - 0 0 75 0, 0.0 5,-0.1 0, 0.0 46,-0.1 -0.058 67.6-116.2 -46.1 135.6 65.3 21.6 -1.1 15 19 A I > - 0 0 3 44,-0.2 3,-2.1 1,-0.1 -2,-0.1 -0.712 52.4 -88.9 -75.6 118.5 64.5 24.0 1.7 16 20 A P T 3 S+ 0 0 31 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 0.053 112.0 11.9 -38.2 119.5 67.8 24.1 3.7 17 21 A G T 3 S+ 0 0 33 1,-0.2 22,-0.3 501,-0.1 2,-0.3 0.430 118.8 73.4 94.7 1.2 67.7 21.3 6.3 18 22 A S < - 0 0 16 -3,-2.1 2,-0.4 20,-0.2 -1,-0.2 -0.924 59.9-143.2-144.4 165.7 64.6 19.5 5.0 19 23 A R E -A 37 0A 153 18,-2.1 18,-2.0 -2,-0.3 41,-0.1 -0.997 28.9-108.0-138.6 137.6 63.3 17.3 2.3 20 24 A K E -A 36 0A 19 39,-0.5 2,-0.3 -2,-0.4 16,-0.2 -0.349 41.5-179.6 -56.6 130.3 59.9 17.1 0.5 21 25 A V E -A 35 0A 12 14,-2.3 14,-2.7 2,-0.0 2,-0.3 -0.973 10.9-149.6-132.6 154.8 57.9 14.1 1.6 22 26 A Y E -A 34 0A 80 -2,-0.3 2,-0.5 12,-0.2 10,-0.0 -0.896 8.2-153.2-124.8 149.4 54.5 12.9 0.4 23 27 A Q E -A 33 0A 70 10,-2.2 10,-3.0 -2,-0.3 2,-0.2 -0.993 26.5-130.9-118.1 129.0 51.6 11.0 1.9 24 28 A A E -A 32 0A 44 -2,-0.5 8,-0.2 8,-0.2 6,-0.1 -0.506 19.7-116.4 -80.7 142.7 49.5 9.0 -0.5 25 29 A G - 0 0 3 6,-1.8 -1,-0.1 3,-0.4 106,-0.0 -0.313 20.4-168.4 -69.0 161.0 45.7 9.3 -0.5 26 30 A E S S+ 0 0 163 2,-0.1 -1,-0.1 4,-0.1 4,-0.0 0.657 89.2 44.3-121.5 -42.6 43.5 6.2 0.3 27 31 A L S S+ 0 0 91 1,-0.3 100,-0.1 100,-0.1 -2,-0.1 0.900 134.8 25.3 -65.3 -41.8 40.0 7.3 -0.7 28 32 A F S > S- 0 0 56 99,-0.1 3,-2.2 1,-0.1 -3,-0.4 -0.860 83.5-166.7-123.0 91.6 41.8 8.7 -3.8 29 33 A P T 3 S+ 0 0 84 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.590 80.1 61.2 -63.4 -14.3 44.9 6.5 -4.1 30 34 A E T 3 S+ 0 0 113 -6,-0.1 2,-0.1 2,-0.0 -4,-0.1 0.551 77.4 110.4 -91.1 -8.7 46.6 8.8 -6.7 31 35 A L < - 0 0 8 -3,-2.2 -6,-1.8 1,-0.0 2,-0.4 -0.395 49.4-165.3 -63.2 140.0 46.7 11.8 -4.4 32 36 A R E -A 24 0A 130 -8,-0.2 -8,-0.2 -2,-0.1 -2,-0.0 -0.937 7.5-161.6-127.3 106.2 50.2 12.8 -3.2 33 37 A V E -A 23 0A 0 -10,-3.0 -10,-2.2 -2,-0.4 2,-0.2 -0.779 15.1-134.5 -96.7 127.6 50.0 15.2 -0.3 34 38 A P E +A 22 0A 0 0, 0.0 19,-0.5 0, 0.0 2,-0.3 -0.546 33.3 152.6 -92.1 145.9 53.1 17.2 0.4 35 39 A F E -AB 21 52A 0 -14,-2.7 -14,-2.3 -2,-0.2 2,-0.4 -0.852 35.4-124.7-135.8 177.2 55.0 18.0 3.6 36 40 A R E -AB 20 51A 20 15,-2.2 15,-3.0 -2,-0.3 2,-0.4 -0.971 23.7-151.1-121.6 152.4 58.6 18.8 4.3 37 41 A E E -AB 19 50A 24 -18,-2.0 -18,-2.1 -2,-0.4 2,-0.6 -0.958 8.5-159.4-127.9 137.4 60.6 16.8 6.8 38 42 A V E - B 0 49A 0 11,-1.9 11,-2.7 -2,-0.4 2,-0.3 -0.958 11.4-156.4-116.8 112.9 63.5 17.7 9.0 39 43 A A - 0 0 59 -2,-0.6 2,-0.2 -22,-0.3 474,-0.1 -0.649 12.3-150.1 -82.0 143.8 65.6 14.9 10.4 40 44 A V - 0 0 16 6,-0.4 6,-0.1 -2,-0.3 5,-0.1 -0.664 39.6 -58.5-107.3 171.0 67.6 15.6 13.6 41 45 A H > - 0 0 100 -2,-0.2 3,-1.9 1,-0.1 5,-0.4 -0.136 44.8-128.5 -48.8 136.6 70.9 14.1 14.8 42 46 A P G > S+ 0 0 105 0, 0.0 3,-1.6 0, 0.0 -1,-0.1 0.807 106.0 66.7 -58.2 -32.5 70.8 10.3 15.2 43 47 A S G 3 S+ 0 0 86 1,-0.3 -2,-0.1 2,-0.1 0, 0.0 0.563 92.2 63.5 -69.0 -6.6 72.2 10.6 18.8 44 48 A A G < S- 0 0 15 -3,-1.9 -1,-0.3 2,-0.1 -3,-0.1 0.656 94.5-144.3 -87.9 -19.9 68.9 12.3 19.7 45 49 A N < + 0 0 144 -3,-1.6 -2,-0.1 -4,-0.3 -4,-0.1 0.930 50.3 137.6 54.9 50.4 66.9 9.2 18.9 46 50 A E - 0 0 39 -5,-0.4 -6,-0.4 -6,-0.1 -1,-0.2 -0.969 56.8-113.8-128.4 143.9 63.9 11.2 17.6 47 51 A P - 0 0 103 0, 0.0 0, 0.0 0, 0.0 0, 0.0 -0.379 49.9 -87.8 -66.0 151.4 61.7 10.8 14.5 48 52 A P - 0 0 56 0, 0.0 2,-0.5 0, 0.0 -9,-0.3 -0.170 46.5-112.2 -53.3 157.9 62.0 13.4 11.8 49 53 A V E -B 38 0A 11 -11,-2.7 -11,-1.9 -3,-0.1 2,-0.5 -0.871 24.2-138.5 -99.5 124.9 59.7 16.4 12.4 50 54 A T E -B 37 0A 16 -2,-0.5 2,-0.4 88,-0.2 -13,-0.2 -0.723 21.7-169.1 -86.4 125.6 56.9 16.9 9.9 51 55 A I E -B 36 0A 4 -15,-3.0 -15,-2.2 -2,-0.5 2,-0.1 -0.944 28.2-110.6-120.3 134.0 56.2 20.5 8.7 52 56 A Y E -B 35 0A 19 -2,-0.4 -17,-0.1 -17,-0.2 84,-0.0 -0.358 40.5-164.3 -58.8 132.3 53.3 21.9 6.7 53 57 A D + 0 0 1 -19,-0.5 3,-0.4 1,-0.1 167,-0.1 -0.912 31.8 165.4-136.8 104.9 54.7 22.9 3.3 54 58 A P + 0 0 5 0, 0.0 193,-0.2 0, 0.0 166,-0.1 0.343 54.2 105.2 -95.7 6.5 53.1 25.2 0.7 55 59 A S > - 0 0 2 165,-0.2 3,-0.7 1,-0.2 165,-0.2 0.724 68.3-160.3 -61.3 -22.6 56.3 25.6 -1.3 56 60 A G G > - 0 0 0 -3,-0.4 3,-1.5 1,-0.2 -1,-0.2 -0.252 48.6 -28.8 74.4-164.7 55.0 23.3 -4.0 57 61 A P G > S+ 0 0 10 0, 0.0 3,-2.0 0, 0.0 6,-0.3 0.640 117.4 85.9 -65.1 -15.5 57.0 21.4 -6.6 58 62 A Y G < S+ 0 0 10 -3,-0.7 -45,-3.7 1,-0.3 -2,-0.1 0.722 97.1 38.9 -57.4 -23.4 59.7 24.1 -6.6 59 63 A S G < S+ 0 0 3 -3,-1.5 -39,-0.5 -47,-0.2 -1,-0.3 0.205 93.8 100.7-113.3 14.1 61.4 22.4 -3.7 60 64 A D X - 0 0 16 -3,-2.0 3,-2.0 1,-0.1 -47,-0.0 -0.889 55.7-162.0-103.2 108.0 60.8 18.8 -4.9 61 65 A P T 3 S+ 0 0 93 0, 0.0 -1,-0.1 0, 0.0 -3,-0.0 0.628 87.9 68.4 -63.9 -15.4 63.9 17.4 -6.6 62 66 A A T 3 S+ 0 0 88 -5,-0.0 2,-0.5 2,-0.0 -2,-0.0 0.679 94.5 68.6 -75.1 -17.3 61.8 14.7 -8.2 63 67 A I S < S- 0 0 50 -3,-2.0 2,-0.7 -6,-0.3 -3,-0.1 -0.887 75.0-142.0-111.6 131.5 60.2 17.4 -10.4 64 68 A Q - 0 0 178 -2,-0.5 2,-0.1 2,-0.0 -6,-0.1 -0.804 24.1-136.1 -90.3 112.6 61.9 19.4 -13.2 65 69 A I + 0 0 42 -2,-0.7 2,-0.2 -7,-0.1 6,-0.1 -0.403 30.6 167.7 -69.8 142.1 60.7 23.0 -13.1 66 70 A D >> - 0 0 73 4,-0.2 3,-1.7 -2,-0.1 4,-0.8 -0.619 16.7-169.1-157.3 91.2 59.9 24.6 -16.4 67 71 A I T 34 S+ 0 0 1 1,-0.3 4,-0.1 2,-0.2 3,-0.1 0.731 84.1 65.6 -64.1 -22.6 58.0 27.9 -16.3 68 72 A E T 34 S+ 0 0 83 1,-0.2 -1,-0.3 2,-0.1 3,-0.1 0.840 111.8 35.6 -64.5 -33.3 57.3 27.9 -20.0 69 73 A K T <4 S- 0 0 136 -3,-1.7 -1,-0.2 1,-0.2 -2,-0.2 0.531 110.1-137.6 -94.7 -9.2 55.1 24.8 -19.5 70 74 A G < - 0 0 11 -4,-0.8 -1,-0.2 -3,-0.1 -4,-0.2 -0.225 41.4 -41.7 73.8-173.7 53.8 25.9 -16.1 71 75 A L S S- 0 0 8 173,-2.7 175,-0.1 1,-0.1 113,-0.0 -0.410 76.7 -76.8 -81.7 161.7 53.5 23.5 -13.2 72 76 A P - 0 0 51 0, 0.0 2,-1.0 0, 0.0 3,-0.2 -0.358 37.2-137.2 -51.4 133.5 52.2 20.0 -13.4 73 77 A R >> + 0 0 69 1,-0.2 3,-0.9 -3,-0.1 4,-0.5 -0.475 44.9 155.0 -93.3 60.3 48.4 20.1 -13.7 74 78 A T T 34 + 0 0 101 -2,-1.0 4,-0.3 1,-0.2 -1,-0.2 0.582 65.7 55.7 -66.4 -11.8 48.0 17.2 -11.2 75 79 A R T >> S+ 0 0 6 109,-2.5 4,-1.9 -3,-0.2 3,-0.9 0.758 85.3 79.3 -93.3 -25.9 44.5 18.3 -10.2 76 80 A E H <> S+ 0 0 45 -3,-0.9 4,-2.8 108,-0.5 5,-0.2 0.886 89.1 54.8 -48.6 -50.3 42.9 18.3 -13.6 77 81 A A H 3X S+ 0 0 70 -4,-0.5 4,-1.6 1,-0.2 -1,-0.2 0.790 108.9 46.6 -62.0 -31.2 42.3 14.6 -13.8 78 82 A L H <> S+ 0 0 19 -3,-0.9 4,-0.7 -4,-0.3 -1,-0.2 0.857 112.3 51.1 -77.5 -36.8 40.4 14.4 -10.5 79 83 A V H >< S+ 0 0 1 -4,-1.9 3,-1.4 2,-0.2 5,-0.5 0.972 112.7 44.8 -58.4 -56.7 38.3 17.4 -11.4 80 84 A V H >< S+ 0 0 63 -4,-2.8 3,-2.4 1,-0.3 5,-0.3 0.895 102.9 67.7 -55.4 -43.4 37.3 15.8 -14.8 81 85 A A H 3< S+ 0 0 78 -4,-1.6 -1,-0.3 1,-0.3 -2,-0.2 0.708 88.0 65.8 -52.2 -27.0 36.7 12.4 -13.1 82 86 A R T << S- 0 0 57 -3,-1.4 -1,-0.3 -4,-0.7 -2,-0.2 0.769 96.7-140.8 -71.6 -22.9 33.7 13.8 -11.3 83 87 A G S < S+ 0 0 29 -3,-2.4 -2,-0.1 -4,-0.4 -3,-0.1 0.715 70.9 109.9 73.5 22.0 31.9 14.2 -14.6 84 88 A D + 0 0 26 -5,-0.5 25,-2.6 -4,-0.1 2,-0.3 0.498 66.9 58.3-105.4 -7.6 30.3 17.6 -13.6 85 89 A V E -C 108 0B 13 23,-0.3 2,-0.3 -5,-0.3 23,-0.2 -0.812 58.2-170.7-120.1 162.6 32.3 19.9 -15.9 86 90 A E E -C 107 0B 92 21,-2.5 21,-2.2 -2,-0.3 2,-0.1 -0.958 36.8 -81.4-144.1 161.9 32.9 20.2 -19.6 87 91 A E E -C 106 0B 108 -2,-0.3 2,-0.4 19,-0.2 19,-0.2 -0.362 46.8-112.3 -63.9 141.6 35.2 22.2 -21.9 88 92 A V - 0 0 27 17,-2.5 17,-0.2 1,-0.1 -1,-0.1 -0.620 19.8-140.4 -73.4 129.7 34.1 25.7 -22.7 89 93 A A S S+ 0 0 102 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.0 0.953 90.9 14.1 -55.1 -56.0 33.1 26.0 -26.4 90 94 A D S S- 0 0 135 -3,-0.1 -1,-0.3 3,-0.0 3,-0.1 -0.795 82.5-151.0-130.5 89.4 34.7 29.4 -27.0 91 95 A P - 0 0 36 0, 0.0 2,-0.1 0, 0.0 189,-0.1 -0.268 27.4-103.2 -62.3 139.9 37.2 30.5 -24.2 92 96 A R - 0 0 104 187,-0.1 2,-0.5 1,-0.0 0, 0.0 -0.389 36.3-156.1 -56.8 136.8 37.6 34.2 -23.5 93 97 A Q 0 0 167 -3,-0.1 -1,-0.0 -2,-0.1 187,-0.0 -0.975 360.0 360.0-124.9 120.5 40.9 35.5 -25.0 94 98 A V 0 0 65 -2,-0.5 0, 0.0 186,-0.1 0, 0.0 -0.607 360.0 360.0-121.6 360.0 42.6 38.6 -23.6 95 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 96 113 A P 0 0 84 0, 0.0 2,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 107.7 54.5 38.8 -22.9 97 114 A E - 0 0 139 1,-0.1 141,-0.1 143,-0.1 140,-0.0 -0.532 360.0-121.6 -82.7 139.0 51.8 36.1 -23.4 98 115 A F - 0 0 6 139,-0.2 2,-1.2 -2,-0.2 -1,-0.1 -0.651 27.0-115.7 -78.4 130.7 51.9 32.8 -21.6 99 116 A P + 0 0 56 0, 0.0 3,-0.3 0, 0.0 2,-0.2 -0.510 43.5 170.6 -67.1 91.8 51.9 29.7 -24.0 100 117 A D > + 0 0 47 -2,-1.2 3,-0.5 1,-0.2 -31,-0.1 -0.211 30.6 121.1-106.9 41.0 48.6 28.2 -22.8 101 118 A T T 3 + 0 0 140 1,-0.2 -1,-0.2 -2,-0.2 0, 0.0 0.789 67.4 53.3 -80.5 -29.7 48.2 25.6 -25.5 102 119 A G T 3 S+ 0 0 47 -3,-0.3 2,-0.7 -33,-0.1 -1,-0.2 0.512 88.9 94.1 -84.9 -3.9 48.0 22.4 -23.3 103 120 A R < - 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