==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER BIOSYNTHETIC PROTEIN 21-APR-08 3CWI . COMPND 2 MOLECULE: THIAMINE-BIOSYNTHESIS PROTEIN THIS; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACTER METALLIREDUCENS GS-15; . AUTHOR F.FOROUHAR,M.ABASHIDZE,J.SEETHARAMAN,L.MAO,H.JANJUA,R.XIAO, . 69 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4898.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 43 62.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 3 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 17 24.6 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 . 2 2.9 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 . 5 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 10 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 8.7 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 . 0 1 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 . 1 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 X 0 0 28 0, 0.0 11,-2.4 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 151.0 26.7 17.4 44.5 2 2 A N E +A 11 0A 92 9,-0.2 55,-4.1 7,-0.0 56,-0.4 -0.862 360.0 157.0-108.0 138.3 26.8 14.7 41.9 3 3 A L E -A 10 0A 7 7,-2.0 7,-2.0 -2,-0.4 2,-0.5 -0.951 39.2-113.2-150.0 168.1 28.8 14.8 38.7 4 4 A T E -Ab 9 59A 53 54,-2.5 56,-3.1 -2,-0.3 2,-0.5 -0.923 27.1-169.8-107.9 129.8 30.3 12.6 36.1 5 5 A V E > S-Ab 8 60A 21 3,-3.1 3,-1.9 -2,-0.5 56,-0.2 -0.978 74.5 -17.7-124.4 117.9 34.1 12.5 35.9 6 6 A N T 3 S- 0 0 84 54,-2.8 -1,-0.2 -2,-0.5 55,-0.1 0.895 130.0 -52.7 53.7 42.4 35.6 10.7 32.9 7 7 A G T 3 S+ 0 0 54 53,-0.4 -1,-0.3 1,-0.2 54,-0.1 0.331 118.9 104.8 80.1 -6.2 32.3 8.9 32.3 8 8 A K E < S-A 5 0A 144 -3,-1.9 -3,-3.1 1,-0.1 -1,-0.2 -0.822 77.7 -94.3-114.6 150.4 32.0 7.7 35.9 9 9 A P E +A 4 0A 123 0, 0.0 2,-0.3 0, 0.0 -5,-0.2 -0.220 46.7 174.5 -56.7 140.3 29.8 8.7 38.9 10 10 A S E -A 3 0A 32 -7,-2.0 -7,-2.0 2,-0.0 2,-0.3 -0.972 15.1-154.6-146.6 156.5 31.4 11.1 41.3 11 11 A T E -A 2 0A 80 -2,-0.3 2,-0.4 -9,-0.2 -9,-0.2 -0.985 7.2-166.0-137.7 147.1 30.3 13.0 44.4 12 12 A V > - 0 0 38 -11,-2.4 3,-0.7 -2,-0.3 2,-0.4 -0.932 13.1-162.6-133.3 105.8 31.5 16.2 46.1 13 13 A D T 3 S+ 0 0 145 -2,-0.4 3,-0.1 1,-0.2 -2,-0.0 -0.768 73.9 32.0 -90.8 135.4 30.1 16.6 49.6 14 14 A G T 3 S+ 0 0 85 -2,-0.4 2,-0.4 1,-0.2 -1,-0.2 0.357 104.1 80.2 104.9 -5.4 30.3 20.1 51.0 15 15 A A < - 0 0 19 -3,-0.7 -1,-0.2 1,-0.1 -3,-0.2 -0.998 49.8-166.7-139.3 140.6 29.9 22.1 47.8 16 16 A E S S- 0 0 161 -2,-0.4 40,-0.6 1,-0.3 2,-0.3 0.580 86.3 -8.8 -94.8 -14.4 27.0 23.1 45.6 17 17 A S E -E 55 0B 56 38,-0.2 -1,-0.3 -16,-0.1 2,-0.3 -0.956 62.1-159.8-170.9 165.2 29.3 24.1 42.8 18 18 A L E -E 54 0B 32 36,-1.6 36,-3.5 -2,-0.3 2,-0.2 -0.985 21.3-120.4-154.9 148.9 33.0 24.5 42.1 19 19 A N E > -E 53 0B 32 -2,-0.3 4,-2.0 34,-0.3 34,-0.2 -0.505 37.8-106.1 -87.1 164.2 35.1 26.3 39.5 20 20 A V H > S+ 0 0 1 32,-1.8 4,-2.7 29,-1.0 5,-0.2 0.875 118.0 57.4 -58.7 -40.5 37.5 24.3 37.3 21 21 A T H > S+ 0 0 54 28,-1.3 4,-1.8 1,-0.2 -1,-0.2 0.926 109.4 44.7 -57.1 -46.0 40.6 25.5 39.1 22 22 A E H > S+ 0 0 94 27,-0.2 4,-3.0 1,-0.2 -1,-0.2 0.887 112.3 53.8 -66.5 -36.8 39.2 24.3 42.5 23 23 A L H X S+ 0 0 8 -4,-2.0 4,-2.8 2,-0.2 -2,-0.2 0.922 107.1 49.4 -62.4 -48.8 38.2 21.0 40.8 24 24 A L H <>S+ 0 0 13 -4,-2.7 5,-2.3 2,-0.2 -1,-0.2 0.928 116.2 43.2 -57.3 -47.8 41.6 20.2 39.4 25 25 A S H ><5S+ 0 0 90 -4,-1.8 3,-1.3 -5,-0.2 -2,-0.2 0.951 113.8 49.3 -65.1 -51.2 43.3 20.9 42.7 26 26 A A H 3<5S+ 0 0 70 -4,-3.0 -2,-0.2 1,-0.3 -1,-0.2 0.942 117.0 41.0 -54.9 -51.2 40.7 19.0 44.8 27 27 A L T 3<5S- 0 0 72 -4,-2.8 -1,-0.3 -5,-0.2 -2,-0.2 0.485 105.9-137.5 -74.7 -0.9 40.9 16.0 42.6 28 28 A K T < 5 - 0 0 166 -3,-1.3 2,-0.2 -5,-0.2 -3,-0.2 0.909 23.2-155.5 40.3 57.7 44.6 16.6 42.5 29 29 A V > < - 0 0 21 -5,-2.3 3,-1.0 -6,-0.1 -1,-0.2 -0.443 18.7-110.8 -64.3 126.0 44.7 15.8 38.7 30 30 A A T 3 S+ 0 0 65 1,-0.3 -1,-0.1 -2,-0.2 4,-0.0 -0.259 95.1 2.5 -60.2 141.1 48.2 14.7 37.7 31 31 A Q T > S+ 0 0 134 1,-0.1 3,-1.0 2,-0.1 -1,-0.3 0.899 76.5 170.6 47.3 46.7 50.1 17.1 35.5 32 32 A A G X + 0 0 26 -3,-1.0 3,-0.9 1,-0.3 -1,-0.1 0.725 66.6 72.2 -58.7 -22.0 47.3 19.6 35.7 33 33 A E G 3 S+ 0 0 137 1,-0.3 -1,-0.3 3,-0.0 2,-0.2 0.922 111.5 25.2 -60.8 -45.3 49.6 22.1 34.1 34 34 A Y G < S+ 0 0 210 -3,-1.0 2,-0.3 2,-0.1 -1,-0.3 -0.505 95.7 113.3-121.6 63.1 49.3 20.3 30.7 35 35 A V < - 0 0 8 -3,-0.9 2,-0.5 -2,-0.2 29,-0.2 -0.936 58.4-131.3-126.5 148.8 45.9 18.5 30.9 36 36 A T E -C 63 0A 41 27,-3.8 27,-2.9 -2,-0.3 2,-0.5 -0.893 18.3-152.1-105.6 133.8 42.9 19.3 28.8 37 37 A V E -C 62 0A 2 -2,-0.5 7,-2.9 7,-0.4 2,-0.4 -0.901 7.7-167.3-111.3 130.7 39.5 19.7 30.4 38 38 A E E -CD 61 43A 36 23,-2.6 23,-2.6 -2,-0.5 2,-0.5 -0.943 1.3-167.9-114.3 133.8 36.2 19.1 28.8 39 39 A L E > S-CD 60 42A 17 3,-2.6 3,-1.2 -2,-0.4 21,-0.2 -0.983 75.2 -19.2-124.5 118.3 32.9 20.2 30.4 40 40 A N T 3 S- 0 0 95 19,-3.2 -1,-0.1 -2,-0.5 20,-0.1 0.871 131.0 -47.8 52.0 42.7 29.7 18.8 29.0 41 41 A G T 3 S+ 0 0 57 18,-0.4 2,-0.4 1,-0.2 -1,-0.3 0.577 116.2 109.7 79.8 11.9 31.4 17.9 25.7 42 42 A E E < -D 39 0A 134 -3,-1.2 -3,-2.6 0, 0.0 2,-0.3 -0.976 68.3-124.7-124.7 130.7 33.2 21.1 25.2 43 43 A V E -D 38 0A 88 -2,-0.4 -5,-0.2 -5,-0.2 2,-0.2 -0.549 32.2-141.4 -71.6 130.6 36.9 21.7 25.5 44 44 A L - 0 0 23 -7,-2.9 2,-0.5 -2,-0.3 -7,-0.4 -0.589 7.9-120.6 -94.7 155.8 37.7 24.5 27.9 45 45 A E > - 0 0 149 -2,-0.2 3,-2.4 1,-0.1 4,-0.2 -0.841 16.8-135.8 -96.5 128.1 40.3 27.3 27.8 46 46 A R G > S+ 0 0 108 -2,-0.5 3,-1.4 1,-0.3 4,-0.3 0.764 102.2 68.3 -51.1 -28.4 42.7 27.2 30.7 47 47 A E G 3 S+ 0 0 175 1,-0.3 3,-0.3 2,-0.1 -1,-0.3 0.757 101.9 45.4 -64.9 -25.8 42.3 31.0 30.9 48 48 A A G <> S+ 0 0 37 -3,-2.4 4,-2.6 1,-0.2 3,-0.5 0.220 77.4 108.8-104.0 13.8 38.7 30.6 32.0 49 49 A F T <4 S+ 0 0 9 -3,-1.4 -28,-1.3 1,-0.2 -29,-1.0 0.857 78.7 52.0 -59.0 -36.4 39.2 27.9 34.6 50 50 A D T 4 S+ 0 0 117 -3,-0.3 -1,-0.2 -4,-0.3 -2,-0.1 0.814 117.4 37.9 -71.2 -28.6 38.5 30.3 37.5 51 51 A A T 4 S+ 0 0 79 -3,-0.5 2,-0.3 -4,-0.1 -2,-0.2 0.755 94.2 92.4 -92.8 -28.4 35.2 31.5 36.0 52 52 A T < - 0 0 34 -4,-2.6 -32,-1.8 1,-0.0 2,-0.4 -0.521 64.1-156.2 -71.7 128.0 33.9 28.2 34.6 53 53 A T E -E 19 0B 55 -2,-0.3 2,-0.5 -34,-0.2 -34,-0.3 -0.879 12.1-151.0-115.4 140.9 31.7 26.4 37.1 54 54 A V E -E 18 0B 2 -36,-3.5 -36,-1.6 -2,-0.4 2,-0.2 -0.912 23.8-178.0-106.2 126.2 30.8 22.8 37.4 55 55 A K E > -E 17 0B 128 -2,-0.5 3,-2.4 -38,-0.2 -38,-0.2 -0.663 40.7 -57.9-119.1 174.9 27.4 22.1 39.0 56 56 A D T 3 S+ 0 0 105 -40,-0.6 -53,-0.2 1,-0.3 -1,-0.1 -0.245 124.2 18.9 -51.6 131.8 25.3 19.0 40.0 57 57 A G T 3 S+ 0 0 53 -55,-4.1 -1,-0.3 1,-0.3 -54,-0.2 0.328 91.1 134.0 89.4 -9.0 24.8 16.8 37.0 58 58 A D < - 0 0 30 -3,-2.4 -54,-2.5 -56,-0.4 2,-0.5 -0.353 49.8-134.4 -74.5 157.1 27.6 18.2 34.8 59 59 A A E -b 4 0A 35 -56,-0.2 -19,-3.2 -2,-0.1 -18,-0.4 -0.953 22.4-174.6-116.7 117.5 30.1 15.9 33.0 60 60 A V E -bC 5 39A 2 -56,-3.1 -54,-2.8 -2,-0.5 -53,-0.4 -0.880 3.5-167.5-113.8 144.0 33.8 16.6 33.2 61 61 A E E - C 0 38A 67 -23,-2.6 -23,-2.6 -2,-0.4 2,-0.6 -0.990 10.3-152.9-131.5 138.9 36.6 14.9 31.3 62 62 A F E + C 0 37A 21 -2,-0.4 2,-0.3 -25,-0.2 -25,-0.2 -0.950 23.5 174.7-113.0 116.9 40.3 15.0 31.8 63 63 A L E - C 0 36A 50 -27,-2.9 -27,-3.8 -2,-0.6 2,-0.5 -0.914 19.7-153.2-124.3 150.6 42.4 14.3 28.7 64 64 A Y - 0 0 83 -2,-0.3 2,-0.5 -29,-0.2 -29,-0.1 -0.973 9.1-161.4-126.4 119.2 46.1 14.4 28.0 65 65 A F + 0 0 147 -2,-0.5 2,-0.3 -31,-0.2 -2,-0.0 -0.864 16.0 166.0-104.1 130.0 47.4 15.0 24.5 66 66 A X + 0 0 168 -2,-0.5 2,-0.2 2,-0.0 -2,-0.0 -0.997 23.6 93.7-139.9 139.0 51.0 14.1 23.5 67 67 A G S S- 0 0 75 -2,-0.3 2,-1.2 2,-0.0 -2,-0.0 -0.843 74.0 -76.4 156.6 167.8 52.5 13.9 20.0 68 68 A G 0 0 97 -2,-0.2 -2,-0.0 1,-0.1 0, 0.0 -0.461 360.0 360.0 -94.1 65.8 54.4 15.7 17.3 69 69 A G 0 0 124 -2,-1.2 -1,-0.1 0, 0.0 -2,-0.0 0.159 360.0 360.0-160.8 360.0 51.9 17.9 15.7