==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 30-JUN-08 2K5P . COMPND 2 MOLECULE: THIAMINE-BIOSYNTHESIS PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACTER METALLIREDUCENS GS-15; . AUTHOR R.MANI,H.WANG,M.JIANG,M.MAGLIAQUI,R.XIAO,R.NAIR,M.C.BARAN, . 78 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6549.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 47 60.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 2 2.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 15 19.2 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 2.6 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 . 14 17.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 5.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 10 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.3 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 1 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 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 0 2 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 19 0, 0.0 11,-2.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 139.8 -2.5 -10.8 -1.0 2 2 A N E +A 11 0A 84 9,-0.3 55,-2.0 2,-0.0 56,-1.4 -0.519 360.0 173.5 -75.5 130.1 -2.9 -7.9 1.4 3 3 A L E -Ab 10 58A 6 7,-2.4 2,-1.2 -2,-0.3 7,-0.9 -0.956 29.7-139.5-141.7 118.2 -1.1 -4.6 0.4 4 4 A T E -A 9 0A 59 54,-2.9 2,-0.8 -2,-0.4 3,-0.3 -0.639 25.4-167.6 -76.2 97.8 -1.2 -1.2 2.1 5 5 A V E > -A 8 0A 24 3,-1.7 3,-1.4 -2,-1.2 56,-0.2 -0.803 70.0 -28.2 -93.0 107.8 -1.3 1.1 -0.9 6 6 A N T 3 S- 0 0 77 -2,-0.8 -1,-0.2 1,-0.3 55,-0.1 0.833 131.1 -42.2 58.0 35.5 -0.7 4.8 0.2 7 7 A G T 3 S+ 0 0 62 -3,-0.3 -1,-0.3 1,-0.3 -2,-0.1 0.475 109.1 131.3 89.5 2.4 -2.2 4.0 3.6 8 8 A K E < -A 5 0A 131 -3,-1.4 2,-2.6 1,-0.1 -3,-1.7 -0.808 54.4-145.0 -92.0 113.5 -5.1 1.9 2.2 9 9 A P E +A 4 0A 121 0, 0.0 -5,-0.2 0, 0.0 2,-0.1 -0.356 51.8 142.5 -73.6 65.4 -5.4 -1.5 4.0 10 10 A S E -A 3 0A 61 -2,-2.6 -7,-2.4 -7,-0.9 2,-0.3 -0.406 39.2-147.6-102.8 176.7 -6.5 -3.2 0.8 11 11 A T E -A 2 0A 70 -9,-0.3 2,-0.6 -2,-0.1 -9,-0.3 -0.984 14.3-131.6-148.9 134.4 -5.8 -6.6 -0.8 12 12 A V - 0 0 53 -11,-2.3 2,-0.1 -2,-0.3 -2,-0.0 -0.794 43.7-105.2 -85.6 119.0 -5.5 -7.9 -4.3 13 13 A D S S- 0 0 167 -2,-0.6 2,-0.8 1,-0.0 -1,-0.1 -0.201 81.4 -39.8 -49.8 111.0 -7.7 -11.0 -4.8 14 14 A G S S+ 0 0 51 1,-0.2 3,-0.2 -2,-0.1 -2,-0.2 -0.588 71.6 174.5 71.2-107.5 -5.3 -13.9 -4.8 15 15 A A - 0 0 35 -2,-0.8 2,-1.7 1,-0.2 3,-0.2 0.961 31.3-133.9 62.8 92.5 -2.2 -12.8 -6.8 16 16 A E S S- 0 0 187 1,-0.2 -1,-0.2 39,-0.0 39,-0.0 -0.585 70.6 -42.0 -79.9 84.3 0.4 -15.5 -6.6 17 17 A S - 0 0 90 -2,-1.7 2,-0.4 -3,-0.2 -1,-0.2 0.876 68.2-164.0 61.6 114.1 3.5 -13.4 -5.9 18 18 A L E -C 54 0B 31 36,-1.4 36,-2.1 -3,-0.2 -1,-0.1 -0.990 9.2-141.5-130.6 131.6 4.0 -10.1 -7.8 19 19 A N E > -C 53 0B 33 -2,-0.4 4,-1.9 34,-0.3 3,-0.3 -0.314 40.2 -94.3 -80.5 171.9 7.1 -7.9 -8.2 20 20 A V H > S+ 0 0 2 32,-2.2 4,-2.3 29,-0.6 30,-0.2 0.879 128.2 57.2 -56.5 -38.0 7.0 -4.1 -8.2 21 21 A T H > S+ 0 0 47 28,-1.8 4,-1.6 1,-0.2 -1,-0.2 0.928 107.6 46.9 -55.7 -46.6 6.8 -4.2 -12.0 22 22 A E H > S+ 0 0 87 -3,-0.3 4,-2.6 27,-0.3 -1,-0.2 0.801 108.9 54.8 -67.4 -29.9 3.6 -6.4 -11.7 23 23 A L H X S+ 0 0 6 -4,-1.9 4,-2.4 2,-0.2 5,-0.3 0.880 106.2 52.2 -68.0 -37.4 2.3 -3.9 -9.1 24 24 A L H X>S+ 0 0 12 -4,-2.3 5,-1.6 -5,-0.2 4,-0.5 0.866 114.6 42.0 -63.7 -37.9 2.8 -1.1 -11.7 25 25 A S H <5S+ 0 0 51 -4,-1.6 -2,-0.2 3,-0.2 -1,-0.2 0.864 111.6 55.2 -76.5 -38.2 0.8 -3.1 -14.3 26 26 A A H <5S+ 0 0 61 -4,-2.6 -2,-0.2 1,-0.2 -3,-0.2 0.916 118.1 34.4 -60.0 -46.0 -1.8 -4.2 -11.7 27 27 A L H <5S- 0 0 77 -4,-2.4 -1,-0.2 -5,-0.1 -2,-0.2 0.644 116.6-130.7 -80.3 -18.0 -2.5 -0.5 -10.8 28 28 A K T <5 - 0 0 169 -4,-0.5 2,-0.4 -5,-0.3 -3,-0.2 0.994 27.4-167.4 67.0 82.5 -1.8 0.2 -14.5 29 29 A V < - 0 0 32 -5,-1.6 3,-0.2 1,-0.1 -1,-0.1 -0.804 13.7-156.0 -94.9 142.4 0.7 3.1 -15.0 30 30 A A S S+ 0 0 96 -2,-0.4 2,-1.5 1,-0.2 3,-0.2 0.880 87.5 58.6 -84.5 -42.8 1.2 4.6 -18.5 31 31 A Q >> + 0 0 114 1,-0.2 3,-1.1 2,-0.1 4,-1.0 -0.588 62.4 165.4 -87.9 76.6 4.7 6.0 -18.0 32 32 A A T 34 S+ 0 0 59 -2,-1.5 -1,-0.2 1,-0.3 -2,-0.1 0.743 77.2 47.7 -65.4 -23.9 6.4 2.6 -17.2 33 33 A E T 34 S+ 0 0 165 -3,-0.2 -1,-0.3 1,-0.1 -2,-0.1 0.524 120.5 36.1 -93.3 -8.8 9.9 4.2 -17.8 34 34 A Y T <4 S+ 0 0 160 -3,-1.1 -2,-0.2 2,-0.0 2,-0.2 0.296 82.4 131.3-126.4 4.7 9.2 7.3 -15.7 35 35 A V < - 0 0 13 -4,-1.0 2,-0.6 11,-0.1 29,-0.1 -0.422 40.5-157.5 -68.6 130.4 7.0 5.9 -12.8 36 36 A T + 0 0 62 27,-0.2 27,-0.8 -2,-0.2 2,-0.3 -0.933 27.9 146.5-113.0 112.1 8.1 6.9 -9.3 37 37 A V E -D 62 0C 0 -2,-0.6 7,-2.2 7,-0.3 2,-0.3 -0.953 24.2-161.5-139.3 158.9 6.9 4.6 -6.5 38 38 A E E -DE 61 43C 38 23,-1.7 23,-2.9 -2,-0.3 2,-0.4 -0.864 12.1-138.4-132.3 169.6 8.2 3.3 -3.1 39 39 A L E > S-DE 60 42C 30 3,-2.6 3,-1.5 -2,-0.3 21,-0.2 -0.986 84.5 -17.3-134.0 124.6 7.5 0.5 -0.7 40 40 A N T 3 S- 0 0 101 19,-1.7 20,-0.1 -2,-0.4 3,-0.1 0.683 131.4 -52.7 56.5 18.9 7.3 0.9 3.1 41 41 A G T 3 S+ 0 0 47 1,-0.3 2,-0.4 18,-0.2 -1,-0.3 -0.194 113.3 115.2 112.3 -41.6 9.1 4.2 2.5 42 42 A E E < -E 39 0C 144 -3,-1.5 -3,-2.6 -4,-0.1 -1,-0.3 -0.490 61.1-137.4 -69.2 120.6 12.1 2.9 0.4 43 43 A V E -E 38 0C 84 -2,-0.4 2,-0.3 -5,-0.3 -5,-0.3 -0.542 14.4-125.5 -81.8 143.8 11.9 4.3 -3.2 44 44 A L - 0 0 21 -7,-2.2 -7,-0.3 -2,-0.2 2,-0.1 -0.689 17.5-130.7 -91.6 139.3 12.7 1.9 -6.2 45 45 A E >> - 0 0 106 -2,-0.3 3,-2.3 1,-0.1 4,-0.7 -0.402 37.2 -92.8 -79.5 163.6 15.3 2.7 -8.8 46 46 A R T 34 S+ 0 0 183 1,-0.3 -1,-0.1 2,-0.2 -11,-0.1 0.699 129.6 33.2 -47.7 -24.0 14.6 2.5 -12.6 47 47 A E T 3> S+ 0 0 141 2,-0.1 4,-0.6 1,-0.1 -1,-0.3 0.287 100.1 79.1-119.9 7.1 15.9 -1.1 -12.5 48 48 A A H <> S+ 0 0 25 -3,-2.3 4,-1.7 1,-0.2 -28,-0.3 0.588 73.3 80.3 -92.0 -12.1 14.7 -2.2 -9.0 49 49 A F H < S+ 0 0 15 -4,-0.7 -28,-1.8 1,-0.2 -29,-0.6 0.870 95.2 44.7 -62.2 -38.8 11.1 -2.8 -10.1 50 50 A D H 4 S+ 0 0 99 -30,-0.2 -1,-0.2 -3,-0.2 -2,-0.1 0.969 114.9 42.5 -72.8 -56.2 11.9 -6.3 -11.6 51 51 A A H < S+ 0 0 83 -4,-0.6 2,-1.1 1,-0.1 -2,-0.2 0.852 95.2 85.8 -63.1 -37.7 14.1 -7.8 -8.9 52 52 A T < - 0 0 48 -4,-1.7 -32,-2.2 -33,-0.0 2,-0.5 -0.532 65.7-165.1 -74.3 98.2 12.0 -6.7 -5.9 53 53 A T E -C 19 0B 108 -2,-1.1 -34,-0.3 -34,-0.3 2,-0.3 -0.735 5.5-152.1 -84.8 127.7 9.3 -9.3 -5.5 54 54 A V E +C 18 0B 7 -36,-2.1 -36,-1.4 -2,-0.5 2,-0.2 -0.717 17.6 175.0-102.0 151.7 6.3 -8.2 -3.3 55 55 A K - 0 0 128 -2,-0.3 3,-0.3 -38,-0.2 2,-0.1 -0.658 40.0 -43.3-139.1-170.0 4.2 -10.6 -1.2 56 56 A D S S+ 0 0 79 1,-0.2 -53,-0.1 -2,-0.2 -1,-0.1 -0.400 114.9 28.0 -66.4 136.7 1.3 -10.7 1.4 57 57 A G S S+ 0 0 55 -55,-2.0 2,-0.2 1,-0.2 -1,-0.2 0.937 93.2 113.1 80.8 50.4 1.5 -8.2 4.2 58 58 A D B -b 3 0A 48 -56,-1.4 -54,-2.9 -3,-0.3 2,-0.4 -0.810 59.4-118.7-140.6-178.8 3.4 -5.3 2.6 59 59 A A - 0 0 17 -56,-0.3 -19,-1.7 -2,-0.2 2,-0.6 -0.908 18.9-175.0-136.6 107.7 3.0 -1.7 1.6 60 60 A V E -D 39 0C 6 -2,-0.4 2,-0.7 -21,-0.2 -54,-0.3 -0.890 13.0-155.3-103.1 116.6 3.3 -0.3 -2.0 61 61 A E E -D 38 0C 56 -23,-2.9 -23,-1.7 -2,-0.6 2,-0.6 -0.810 7.9-164.6 -96.4 110.5 3.0 3.5 -2.3 62 62 A F E -D 37 0C 39 -2,-0.7 2,-0.3 -25,-0.2 -25,-0.2 -0.849 7.0-151.4-100.6 114.7 1.9 4.5 -5.9 63 63 A L - 0 0 62 -27,-0.8 -27,-0.2 -2,-0.6 -2,-0.0 -0.664 12.6-165.5 -88.1 137.3 2.4 8.2 -6.7 64 64 A Y + 0 0 213 -2,-0.3 -1,-0.1 -29,-0.1 -2,-0.0 0.051 36.5 157.3-105.8 24.7 0.0 9.9 -9.2 65 65 A F + 0 0 103 -29,-0.2 -29,-0.1 2,-0.0 -2,-0.0 0.082 39.0 19.2 -52.5 157.5 2.4 12.9 -9.6 66 66 A M + 0 0 173 1,-0.0 2,-0.1 0, 0.0 0, 0.0 0.210 53.7 155.1 69.2 167.2 2.4 15.3 -12.6 67 67 A G - 0 0 62 0, 0.0 2,-0.1 0, 0.0 -2,-0.0 -0.478 38.6-102.3 179.4 -96.7 -0.3 15.7 -15.3 68 68 A G - 0 0 62 -2,-0.1 3,-0.2 1,-0.1 0, 0.0 -0.353 1.3-137.6 147.0 134.6 -0.9 18.8 -17.4 69 69 A G S S+ 0 0 92 1,-0.2 2,-0.2 -2,-0.1 -1,-0.1 0.321 96.3 30.6 -94.3 7.3 -3.2 21.9 -17.7 70 70 A K + 0 0 183 1,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.631 54.8 138.4-167.1 103.7 -3.7 21.6 -21.5 71 71 A L + 0 0 136 -3,-0.2 2,-0.5 -2,-0.2 3,-0.4 0.139 28.9 145.1-130.4 16.7 -3.7 18.5 -23.6 72 72 A E + 0 0 144 1,-0.2 0, 0.0 2,-0.0 0, 0.0 -0.448 22.8 107.2 -68.8 111.0 -6.6 19.2 -25.9 73 73 A H - 0 0 175 -2,-0.5 3,-0.3 0, 0.0 -1,-0.2 0.336 54.8-157.3-141.5 -47.8 -6.0 17.8 -29.5 74 74 A H - 0 0 144 -3,-0.4 2,-1.4 1,-0.2 -2,-0.0 0.796 24.9-115.8 65.6 121.3 -8.3 14.8 -29.8 75 75 A H + 0 0 200 2,-0.0 2,-0.4 0, 0.0 -1,-0.2 -0.129 60.4 149.9 -81.6 43.5 -7.5 12.0 -32.3 76 76 A H + 0 0 145 -2,-1.4 2,-0.3 -3,-0.3 0, 0.0 -0.644 11.4 156.6 -85.1 129.2 -10.7 12.7 -34.4 77 77 A H 0 0 162 -2,-0.4 -2,-0.0 1,-0.2 0, 0.0 -0.991 360.0 360.0-150.4 143.7 -10.5 12.0 -38.2 78 78 A H 0 0 211 -2,-0.3 -1,-0.2 0, 0.0 0, 0.0 0.904 360.0 360.0 -85.6 360.0 -13.1 11.2 -40.9