==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-FEB-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 16-JUN-11 2LEK . COMPND 2 MOLECULE: PUTATIVE THIAMIN BIOSYNTHESIS THIS; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOPSEUDOMONAS PALUSTRIS; . AUTHOR T.A.RAMELOT,J.R.CORT,H.LEE,H.WANG,C.CICCOSANTI,M.JIANG,R.NAI . 73 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5483.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 53 72.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 4.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 16 21.9 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 . 2 2.7 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 . 16 21.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 13.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 8.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 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 0 PARALLEL BRIDGES PER LADDER . 1 0 1 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 57 0, 0.0 11,-2.3 0, 0.0 2,-1.0 0.000 360.0 360.0 360.0 139.1 6.4 9.8 -1.6 2 2 A L E +A 11 0A 79 9,-0.3 51,-1.9 7,-0.1 2,-0.4 -0.719 360.0 166.2 -80.5 100.7 5.0 9.5 -5.2 3 3 A V E -A 10 0A 0 7,-2.4 7,-2.6 -2,-1.0 2,-1.1 -0.973 43.4-115.4-123.0 137.3 3.8 5.9 -5.4 4 4 A T E -Ab 9 55A 23 50,-2.2 52,-1.2 -2,-0.4 2,-0.7 -0.573 35.3-167.7 -73.4 97.3 1.5 4.3 -8.0 5 5 A I E > S-Ab 8 56A 11 3,-2.7 3,-1.8 -2,-1.1 52,-0.3 -0.827 70.6 -25.8 -95.2 108.2 -1.5 3.3 -5.9 6 6 A N T 3 S- 0 0 106 50,-1.1 -1,-0.2 -2,-0.7 51,-0.1 0.714 130.4 -45.3 62.8 28.7 -3.9 0.9 -7.8 7 7 A G T 3 S+ 0 0 64 1,-0.2 2,-0.6 -3,-0.2 -1,-0.3 0.300 121.0 107.0 96.6 -6.5 -2.6 2.4 -11.2 8 8 A E E < S-A 5 0A 105 -3,-1.8 -3,-2.7 -5,-0.1 2,-0.8 -0.928 71.2-134.1-105.5 113.0 -2.8 6.1 -9.9 9 9 A Q E -A 4 0A 141 -2,-0.6 2,-0.4 -5,-0.3 -5,-0.3 -0.556 38.3-176.4 -64.8 103.1 0.6 7.8 -9.2 10 10 A R E -A 3 0A 115 -7,-2.6 -7,-2.4 -2,-0.8 2,-0.8 -0.934 27.8-136.7-118.7 127.8 -0.4 9.3 -5.8 11 11 A E E +A 2 0A 116 -2,-0.4 -9,-0.3 -9,-0.3 2,-0.2 -0.752 36.0 178.0 -86.1 102.6 1.8 11.6 -3.7 12 12 A V - 0 0 5 -11,-2.3 8,-0.1 -2,-0.8 0, 0.0 -0.548 35.3-143.8-105.4 168.9 1.3 10.3 -0.0 13 13 A Q + 0 0 159 -2,-0.2 2,-0.4 7,-0.1 -1,-0.1 0.394 70.0 101.6-110.6 -4.5 2.8 11.3 3.4 14 14 A S - 0 0 7 -13,-0.1 -2,-0.1 1,-0.1 6,-0.0 -0.727 45.4-173.6 -91.7 130.0 3.0 7.8 4.9 15 15 A A S S+ 0 0 66 -2,-0.4 35,-1.8 34,-0.1 2,-0.3 0.436 72.2 62.0 -96.5 -6.3 6.4 5.9 5.0 16 16 A S B > S-E 49 0B 26 33,-0.3 4,-1.6 1,-0.1 30,-0.1 -0.929 77.6-133.7-123.5 147.3 4.9 2.6 6.3 17 17 A V H > S+ 0 0 0 31,-2.7 4,-2.5 28,-0.7 29,-0.2 0.821 110.2 53.5 -69.3 -34.7 2.2 0.4 4.6 18 18 A A H > S+ 0 0 21 27,-1.6 4,-1.8 30,-0.5 -1,-0.2 0.964 114.4 41.5 -57.7 -52.0 0.2 0.1 7.9 19 19 A A H > S+ 0 0 44 26,-0.2 4,-1.8 2,-0.2 -2,-0.2 0.745 113.1 56.1 -66.5 -29.2 0.2 4.0 8.0 20 20 A L H X S+ 0 0 0 -4,-1.6 4,-2.0 2,-0.2 6,-0.2 0.952 109.4 42.8 -69.4 -52.9 -0.5 4.1 4.2 21 21 A M H <>S+ 0 0 0 -4,-2.5 5,-2.0 1,-0.2 6,-0.3 0.838 116.7 49.8 -62.9 -34.4 -3.6 1.9 4.4 22 22 A T H <5S+ 0 0 92 -4,-1.8 3,-0.5 -5,-0.2 -1,-0.2 0.860 110.1 50.5 -70.9 -36.1 -4.7 3.9 7.5 23 23 A E H <5S+ 0 0 93 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.845 115.6 42.0 -68.7 -35.1 -4.0 7.2 5.7 24 24 A L T <5S- 0 0 40 -4,-2.0 -1,-0.2 -5,-0.1 -2,-0.2 0.360 111.6-122.5 -93.3 -0.8 -6.2 6.0 2.7 25 25 A D T > 5S+ 0 0 121 -3,-0.5 3,-0.6 -4,-0.2 2,-0.4 0.565 73.8 130.1 69.7 15.0 -8.9 4.5 5.2 26 26 A C T 3 < + 0 0 16 -5,-2.0 -4,-0.2 -6,-0.2 -1,-0.1 -0.129 39.6 92.9 -92.5 38.2 -8.3 1.0 3.5 27 27 A T T 3 S+ 0 0 58 -2,-0.4 -1,-0.2 -6,-0.3 2,-0.1 0.507 76.1 59.7-108.4 -8.3 -7.9 -0.8 6.9 28 28 A D S < S+ 0 0 107 -3,-0.6 2,-0.5 2,-0.1 3,-0.3 -0.388 92.6 21.3-113.2-173.8 -11.5 -2.0 7.6 29 29 A G S S- 0 0 81 1,-0.2 2,-0.1 -2,-0.1 -3,-0.0 -0.365 125.7 -38.4 57.8-103.7 -14.2 -4.2 6.0 30 30 A H S S+ 0 0 80 -2,-0.5 2,-0.3 2,-0.0 -1,-0.2 -0.608 83.9 143.4-154.8 86.1 -12.0 -6.3 3.6 31 31 A Y - 0 0 108 -3,-0.3 2,-0.3 29,-0.2 29,-0.2 -0.899 20.6-174.3-118.3 158.7 -9.1 -4.5 1.9 32 32 A A E -C 59 0A 13 27,-2.5 27,-1.5 -2,-0.3 2,-0.4 -0.932 19.4-125.8-145.2 160.9 -5.5 -5.8 1.1 33 33 A V E -CD 58 40A 0 7,-0.7 7,-2.1 -2,-0.3 2,-0.6 -0.935 9.9-160.8-115.6 136.7 -2.3 -4.3 -0.2 34 34 A A E > -CD 57 39A 0 23,-1.7 23,-2.7 -2,-0.4 3,-0.9 -0.904 7.8-164.6-118.2 99.9 -0.3 -5.7 -3.3 35 35 A L E > S-CD 56 38A 35 3,-2.3 3,-1.2 -2,-0.6 21,-0.2 -0.785 86.2 -12.4 -89.0 107.6 3.3 -4.4 -3.1 36 36 A N T 3 S- 0 0 98 19,-2.3 -1,-0.3 -2,-0.8 20,-0.1 0.866 131.0 -58.0 62.3 38.7 4.7 -5.0 -6.7 37 37 A Y T < S+ 0 0 161 -3,-0.9 2,-0.7 18,-0.5 -1,-0.3 0.302 116.7 121.1 72.9 -5.9 1.5 -7.2 -7.2 38 38 A D E < -D 35 0A 112 -3,-1.2 -3,-2.3 -4,-0.0 2,-0.3 -0.809 65.8-130.7 -92.0 111.4 2.7 -9.3 -4.2 39 39 A V E -D 34 0A 71 -2,-0.7 -5,-0.3 -5,-0.3 19,-0.0 -0.474 14.9-147.5 -67.6 122.8 -0.1 -9.2 -1.5 40 40 A V E -D 33 0A 10 -7,-2.1 -7,-0.7 -2,-0.3 5,-0.1 -0.832 19.9-121.3 -90.7 119.2 1.3 -8.3 2.0 41 41 A P > - 0 0 80 0, 0.0 3,-2.3 0, 0.0 4,-0.4 -0.333 25.0-115.2 -54.8 144.9 -0.7 -10.1 4.9 42 42 A R G > S+ 0 0 196 1,-0.3 3,-1.1 2,-0.2 4,-0.4 0.798 114.5 65.2 -57.2 -31.3 -2.2 -7.5 7.3 43 43 A G G 3 S+ 0 0 45 1,-0.2 -1,-0.3 2,-0.1 4,-0.1 0.464 105.4 45.0 -70.4 -2.4 0.1 -8.8 10.1 44 44 A K G <> S+ 0 0 91 -3,-2.3 4,-1.7 2,-0.1 -1,-0.2 0.386 81.7 97.4-119.2 -3.6 3.1 -7.5 8.1 45 45 A W T <4 S+ 0 0 25 -3,-1.1 -27,-1.6 -4,-0.4 -28,-0.7 0.856 89.6 44.9 -55.0 -41.0 1.7 -4.0 7.1 46 46 A D T 4 S+ 0 0 132 -4,-0.4 -1,-0.2 -29,-0.2 -2,-0.1 0.838 112.9 51.2 -73.0 -35.2 3.6 -2.3 10.0 47 47 A E T 4 S+ 0 0 126 -4,-0.1 -2,-0.2 -31,-0.1 -1,-0.2 0.750 101.3 75.7 -69.5 -26.6 6.8 -4.3 9.2 48 48 A T < - 0 0 25 -4,-1.7 -31,-2.7 -8,-0.0 -30,-0.5 -0.797 69.0-159.0 -97.0 117.6 6.6 -3.2 5.5 49 49 A P B -E 16 0B 79 0, 0.0 -33,-0.3 0, 0.0 2,-0.3 -0.530 21.8-114.5 -81.6 161.9 7.7 0.4 4.6 50 50 A V - 0 0 7 -35,-1.8 2,-0.4 -2,-0.2 -15,-0.0 -0.733 26.9-149.9 -90.3 147.1 6.5 2.2 1.4 51 51 A T > - 0 0 73 -2,-0.3 3,-1.7 -50,-0.0 2,-0.1 -0.983 24.5-103.6-124.1 133.7 9.2 3.1 -1.2 52 52 A A T 3 S+ 0 0 79 -2,-0.4 -49,-0.2 1,-0.3 3,-0.1 -0.316 106.7 18.0 -59.2 127.5 9.1 6.1 -3.6 53 53 A G T 3 S+ 0 0 63 -51,-1.9 -1,-0.3 1,-0.3 -50,-0.2 0.493 96.3 132.5 87.8 7.6 8.1 5.1 -7.2 54 54 A D < - 0 0 24 -3,-1.7 -50,-2.2 -52,-0.1 2,-0.6 -0.365 59.9-118.4 -84.2 167.3 6.7 1.7 -6.1 55 55 A E E -b 4 0A 60 -52,-0.2 -19,-2.3 -2,-0.1 2,-0.8 -0.907 26.8-175.9-115.0 101.5 3.3 0.3 -7.2 56 56 A I E -bC 5 35A 0 -52,-1.2 -50,-1.1 -2,-0.6 2,-0.7 -0.841 7.5-167.7 -97.9 97.8 0.9 -0.3 -4.2 57 57 A E E - C 0 34A 52 -23,-2.7 -23,-1.7 -2,-0.8 2,-0.8 -0.788 12.7-145.4 -91.4 108.9 -2.2 -2.0 -5.7 58 58 A I E - C 0 33A 27 -2,-0.7 2,-0.3 -25,-0.2 -25,-0.2 -0.681 19.6-158.9 -78.1 109.7 -5.0 -1.9 -3.0 59 59 A L E - C 0 32A 64 -27,-1.5 -27,-2.5 -2,-0.8 -29,-0.0 -0.680 17.9-151.0 -89.9 143.0 -7.0 -5.2 -3.6 60 60 A T - 0 0 95 -2,-0.3 -29,-0.2 -29,-0.2 -2,-0.0 -0.853 31.8-139.6-107.6 85.4 -10.6 -5.7 -2.4 61 61 A P - 0 0 52 0, 0.0 2,-1.0 0, 0.0 -2,-0.0 -0.221 9.9-121.5 -60.4 132.2 -10.4 -9.6 -1.8 62 62 A R + 0 0 249 1,-0.2 -2,-0.0 2,-0.0 -32,-0.0 -0.643 57.3 141.2 -74.4 98.1 -13.4 -11.7 -2.9 63 63 A Q > + 0 0 61 -2,-1.0 3,-0.8 -33,-0.1 6,-0.2 0.038 33.1 105.5-129.8 21.1 -14.4 -13.4 0.4 64 64 A G T 3 S+ 0 0 51 1,-0.2 2,-0.5 5,-0.0 5,-0.1 0.992 89.9 33.8 -66.9 -61.6 -18.2 -13.2 0.1 65 65 A G T 3 S+ 0 0 94 4,-0.0 2,-0.5 3,-0.0 -1,-0.2 -0.213 94.6 116.2 -88.6 43.1 -18.8 -16.9 -0.7 66 66 A L X - 0 0 84 -3,-0.8 3,-2.1 -2,-0.5 4,-0.2 -0.979 64.2-143.1-113.2 119.7 -15.9 -17.9 1.5 67 67 A E G > S+ 0 0 176 -2,-0.5 3,-1.1 1,-0.3 -1,-0.1 0.776 98.4 63.3 -52.1 -33.1 -17.0 -20.0 4.5 68 68 A H G 3 S+ 0 0 152 1,-0.2 3,-0.3 3,-0.0 -1,-0.3 0.646 74.2 94.1 -71.6 -14.5 -14.4 -18.3 6.9 69 69 A H G < S+ 0 0 125 -3,-2.1 -1,-0.2 1,-0.3 2,-0.2 0.753 110.2 0.5 -49.3 -30.5 -16.2 -14.9 6.3 70 70 A H S < S+ 0 0 147 -3,-1.1 2,-0.4 -4,-0.2 -1,-0.3 -0.805 75.8 170.1-160.7 118.1 -18.1 -15.8 9.6 71 71 A H - 0 0 119 -3,-0.3 2,-0.1 -2,-0.2 -3,-0.0 -0.977 34.6-123.5-134.8 118.4 -17.4 -19.0 11.6 72 72 A H 0 0 154 -2,-0.4 -2,-0.0 1,-0.1 0, 0.0 -0.430 360.0 360.0 -59.6 131.6 -18.9 -19.6 15.1 73 73 A H 0 0 235 -2,-0.1 -1,-0.1 0, 0.0 0, 0.0 0.973 360.0 360.0 61.5 360.0 -16.1 -20.4 17.6