==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 25-JUL-07 2QPQ . COMPND 2 MOLECULE: PROTEIN BUG27; . SOURCE 2 ORGANISM_SCIENTIFIC: BORDETELLA PERTUSSIS; . AUTHOR J.HERROU,C.BOMPARD . 883 4 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 35224.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 630 71.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 60 6.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 101 11.4 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 . 1 0.1 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 . 57 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 87 9.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 274 31.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 21 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 1 0 0 3 5 5 4 0 1 3 1 2 2 0 0 0 0 1 2 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 3 0 5 3 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 . 2 0 2 6 3 0 0 0 3 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 5 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 6 A P 0 0 95 0, 0.0 4,-0.1 0, 0.0 59,-0.0 0.000 360.0 360.0 360.0 107.3 -5.7 16.7 58.8 2 7 A N + 0 0 125 2,-0.1 3,-0.0 32,-0.0 31,-0.0 0.341 360.0 27.9-123.9 0.3 -5.4 20.1 56.9 3 8 A K S S- 0 0 101 31,-0.0 31,-0.1 1,-0.0 0, 0.0 -0.872 106.0 -63.5-142.7 173.9 -1.7 20.4 55.9 4 9 A P - 0 0 57 0, 0.0 2,-0.2 0, 0.0 32,-0.2 -0.238 48.0-123.4 -55.6 149.1 0.8 17.6 55.2 5 10 A L E -a 36 0A 12 30,-1.3 32,-2.4 20,-0.1 2,-0.5 -0.625 18.3-142.9 -80.4 154.9 1.8 15.3 58.0 6 11 A D E -ab 37 62A 24 55,-2.1 57,-2.6 -2,-0.2 2,-0.6 -0.974 14.3-168.0-124.4 109.8 5.5 15.1 58.7 7 12 A I E -ab 38 63A 0 30,-3.4 32,-2.7 -2,-0.5 2,-0.6 -0.918 7.3-156.4-105.6 117.6 6.7 11.6 59.6 8 13 A I E -ab 39 64A 0 55,-3.1 57,-3.3 -2,-0.6 2,-0.5 -0.849 6.2-150.1-101.9 117.3 10.2 11.6 61.0 9 14 A V E -ab 40 65A 0 30,-3.6 32,-3.1 -2,-0.6 57,-0.1 -0.802 6.2-155.1 -93.4 132.2 12.0 8.3 60.6 10 15 A T S S+ 0 0 5 55,-1.8 38,-0.1 -2,-0.5 -1,-0.1 0.490 77.3 52.2 -85.0 -6.3 14.6 7.4 63.3 11 16 A F S S- 0 0 46 54,-0.2 30,-0.1 35,-0.1 3,-0.1 -0.893 88.5-103.0-130.5 159.0 16.5 5.1 61.0 12 17 A P > - 0 0 62 0, 0.0 3,-1.1 0, 0.0 6,-0.4 -0.280 47.6 -77.6 -80.3 167.4 18.0 5.5 57.5 13 18 A P T 3 S+ 0 0 33 0, 0.0 3,-0.1 0, 0.0 392,-0.1 -0.249 109.9 52.1 -53.2 146.0 16.7 4.2 54.2 14 19 A G T 3 S+ 0 0 42 1,-0.5 2,-0.2 -3,-0.1 494,-0.1 0.154 91.7 90.4 111.5 -14.4 17.3 0.5 53.5 15 20 A G S <> S- 0 0 36 -3,-1.1 4,-2.0 492,-0.1 -1,-0.5 -0.589 87.3-104.5-108.4 173.8 15.9 -0.8 56.8 16 21 A G H > S+ 0 0 15 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.836 114.9 58.5 -65.7 -35.6 12.4 -2.0 57.8 17 22 A T H > S+ 0 0 5 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.950 111.2 40.9 -61.8 -46.9 11.6 1.2 59.8 18 23 A D H > S+ 0 0 13 -6,-0.4 4,-2.6 2,-0.2 5,-0.2 0.885 113.8 55.0 -66.0 -39.8 12.0 3.5 56.8 19 24 A M H X S+ 0 0 34 -4,-2.0 4,-2.4 1,-0.2 -2,-0.2 0.946 111.2 43.4 -62.0 -49.3 10.3 0.9 54.5 20 25 A L H X S+ 0 0 0 -4,-2.7 4,-3.0 2,-0.2 5,-0.2 0.909 112.8 51.8 -63.8 -44.8 7.2 0.9 56.7 21 26 A A H X S+ 0 0 0 -4,-2.3 4,-3.0 -5,-0.2 -2,-0.2 0.945 113.8 44.4 -55.9 -45.8 7.1 4.7 57.2 22 27 A R H X S+ 0 0 87 -4,-2.6 4,-2.1 2,-0.2 -2,-0.2 0.863 112.8 51.5 -69.7 -33.7 7.3 5.2 53.4 23 28 A L H X S+ 0 0 19 -4,-2.4 4,-1.6 -5,-0.2 -2,-0.2 0.949 115.0 42.7 -65.3 -51.2 4.7 2.4 52.8 24 29 A I H X S+ 0 0 0 -4,-3.0 4,-2.6 1,-0.2 5,-0.3 0.938 112.6 53.4 -55.3 -49.3 2.3 4.1 55.3 25 30 A G H X S+ 0 0 3 -4,-3.0 4,-2.1 -5,-0.2 11,-0.6 0.853 106.1 54.3 -59.2 -41.6 3.1 7.6 53.9 26 31 A N H X S+ 0 0 85 -4,-2.1 4,-1.2 2,-0.2 -1,-0.2 0.878 116.2 35.2 -53.3 -53.6 2.2 6.5 50.4 27 32 A Y H X S+ 0 0 33 -4,-1.6 4,-2.5 -3,-0.2 -2,-0.2 0.742 114.8 56.6 -80.2 -26.3 -1.3 5.2 51.2 28 33 A L H < S+ 0 0 7 -4,-2.6 6,-0.4 2,-0.2 5,-0.2 0.869 104.8 53.2 -70.4 -40.3 -1.9 7.9 53.9 29 34 A T H < S+ 0 0 50 -4,-2.1 4,-0.5 -5,-0.3 -2,-0.2 0.926 110.3 48.9 -56.7 -48.1 -1.3 10.6 51.2 30 35 A E H >< S+ 0 0 122 -4,-1.2 3,-0.5 -5,-0.1 -2,-0.2 0.982 114.4 47.9 -53.7 -65.3 -3.9 8.8 49.0 31 36 A S G >< S+ 0 0 68 -4,-2.5 2,-1.1 1,-0.2 3,-0.5 -0.184 117.1 21.4 -66.0 170.6 -6.4 8.7 51.8 32 37 A L G 3 S- 0 0 85 1,-0.2 -1,-0.2 3,-0.0 -2,-0.1 0.363 106.9-109.3 41.2 -1.0 -7.2 11.8 53.9 33 38 A G G < S+ 0 0 59 -2,-1.1 2,-0.3 -3,-0.5 -1,-0.2 0.546 80.8 90.6 78.4 17.9 -5.8 14.1 51.1 34 39 A Q S < S- 0 0 79 -3,-0.5 2,-0.3 -6,-0.4 -1,-0.1 -0.964 80.5 -92.3-141.4 152.9 -2.5 15.7 52.2 35 40 A T - 0 0 75 -2,-0.3 -30,-1.3 1,-0.1 2,-1.2 -0.497 23.9-148.3 -67.7 125.2 1.1 14.6 51.7 36 41 A A E -a 5 0A 7 -11,-0.6 2,-0.4 -2,-0.3 -30,-0.2 -0.854 24.4-151.3 -86.5 92.8 2.5 12.5 54.5 37 42 A V E -a 6 0A 64 -32,-2.4 -30,-3.4 -2,-1.2 2,-0.5 -0.571 7.8-156.3 -68.7 125.4 6.0 13.8 54.0 38 43 A V E +a 7 0A 23 -2,-0.4 2,-0.4 -32,-0.2 -30,-0.2 -0.894 17.3 172.4-106.4 127.9 8.4 11.1 55.1 39 44 A E E -a 8 0A 49 -32,-2.7 -30,-3.6 -2,-0.5 2,-0.5 -0.994 27.8-129.9-136.9 142.7 11.9 12.2 56.1 40 45 A N E +a 9 0A 36 -2,-0.4 -30,-0.2 -32,-0.2 -32,-0.1 -0.826 26.6 167.8 -92.6 128.5 14.8 10.4 57.8 41 46 A R + 0 0 91 -32,-3.1 8,-1.1 -2,-0.5 9,-0.2 -0.654 15.2 157.5-130.3 72.9 16.5 12.0 60.8 42 47 A P > + 0 0 54 0, 0.0 4,-1.1 0, 0.0 3,-0.4 0.436 15.5 137.8 -87.8 0.7 18.6 9.1 62.0 43 48 A G T >4>S+ 0 0 32 1,-0.2 5,-2.4 2,-0.2 3,-0.7 -0.111 72.4 8.0 -52.5 139.6 21.4 10.8 64.0 44 49 A A G >45S- 0 0 55 1,-0.2 3,-2.0 2,-0.2 -1,-0.2 0.911 135.4 -53.8 56.9 54.3 22.4 9.2 67.3 45 50 A S G 345S- 0 0 40 -3,-0.4 -1,-0.2 1,-0.3 -2,-0.2 0.738 112.8 -44.5 55.7 28.4 20.3 6.0 66.9 46 51 A G G 5S+ 0 0 11 -3,-2.0 4,-2.8 -4,-0.3 5,-0.2 0.840 73.4 55.1 -66.5 -29.8 17.7 10.6 69.1 48 53 A V H > S+ 0 0 0 -8,-1.1 4,-2.3 -6,-0.4 -2,-0.2 0.882 114.4 52.6 -61.3 -41.0 14.6 12.6 65.2 50 55 A A H X S+ 0 0 1 -4,-2.5 4,-2.8 2,-0.2 -2,-0.2 0.942 109.1 48.1 -62.1 -46.5 13.1 11.9 68.6 51 56 A R H X S+ 0 0 140 -4,-2.8 4,-1.1 1,-0.2 -1,-0.2 0.906 110.0 54.7 -62.5 -38.4 14.1 15.3 70.0 52 57 A L H >< S+ 0 0 45 -4,-2.0 3,-0.8 -5,-0.2 4,-0.3 0.958 112.3 41.1 -58.1 -55.3 12.7 17.0 67.0 53 58 A V H >< S+ 0 0 0 -4,-2.3 3,-1.7 1,-0.2 -2,-0.2 0.875 106.8 62.7 -62.7 -41.1 9.3 15.5 67.4 54 59 A A H 3< S+ 0 0 22 -4,-2.8 -1,-0.2 1,-0.3 -2,-0.2 0.771 106.8 47.9 -49.1 -30.6 9.3 16.0 71.2 55 60 A D T << S+ 0 0 132 -4,-1.1 -1,-0.3 -3,-0.8 -2,-0.2 0.435 93.5 97.7 -96.4 -3.6 9.5 19.7 70.4 56 61 A R S < S- 0 0 75 -3,-1.7 6,-0.0 -4,-0.3 -3,-0.0 -0.479 87.9 -83.5 -82.0 160.6 6.7 19.8 67.8 57 62 A A - 0 0 49 -2,-0.1 2,-1.4 1,-0.1 3,-0.4 -0.254 35.9-122.7 -58.2 143.9 3.1 20.8 68.5 58 63 A P S S+ 0 0 56 0, 0.0 -1,-0.1 0, 0.0 179,-0.1 -0.385 80.6 111.1 -85.2 56.5 0.9 18.0 69.9 59 64 A D S S- 0 0 60 -2,-1.4 -2,-0.1 174,-0.1 170,-0.0 0.402 90.8-105.2-115.4 0.6 -1.6 18.4 67.0 60 65 A G S S+ 0 0 5 -3,-0.4 3,-0.0 2,-0.2 173,-0.0 0.412 96.1 102.0 90.5 -2.9 -1.1 15.2 65.1 61 66 A Y S S+ 0 0 32 -4,-0.2 -55,-2.1 1,-0.1 2,-0.5 0.518 74.8 58.9 -93.3 -7.1 0.9 16.7 62.2 62 67 A S E +b 6 0A 8 -5,-0.3 2,-0.3 -57,-0.2 -2,-0.2 -0.985 66.8 172.4-126.6 120.8 4.3 15.5 63.5 63 68 A L E -b 7 0A 0 -57,-2.6 -55,-3.1 -2,-0.5 2,-0.5 -0.887 24.3-140.2-129.6 156.0 5.0 11.9 64.0 64 69 A L E -bC 8 228A 0 164,-2.7 164,-2.3 -2,-0.3 2,-0.6 -0.979 11.0-146.8-118.9 119.3 8.0 9.8 64.8 65 70 A M E +bC 9 227A 0 -57,-3.3 -55,-1.8 -2,-0.5 2,-0.3 -0.826 34.4 173.9 -86.1 119.4 8.5 6.4 63.1 66 71 A V E - C 0 226A 0 160,-3.3 160,-2.4 -2,-0.6 2,-0.3 -0.814 26.0-164.5-122.4 159.0 10.2 4.2 65.7 67 72 A N E > - C 0 225A 5 -2,-0.3 3,-2.6 158,-0.2 4,-0.4 -0.776 56.4 -74.7-126.0-177.0 11.4 0.7 66.3 68 73 A S T >> S+ 0 0 0 156,-1.3 3,-1.7 1,-0.3 4,-1.1 0.751 120.4 79.1 -46.9 -30.4 12.4 -1.1 69.5 69 74 A S H >> S+ 0 0 4 1,-0.3 4,-2.3 2,-0.2 3,-0.6 0.844 83.4 64.8 -44.4 -40.5 15.7 0.9 69.4 70 75 A F H <4 S+ 0 0 13 -3,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.876 103.6 45.4 -52.8 -40.9 13.6 3.8 70.8 71 76 A A H <4 S+ 0 0 0 -3,-1.7 4,-0.3 -4,-0.4 -1,-0.3 0.703 111.7 53.1 -77.7 -20.0 13.1 1.7 74.0 72 77 A V H XX S+ 0 0 0 -4,-1.1 3,-1.1 -3,-0.6 4,-0.9 0.830 94.4 72.2 -78.2 -34.9 16.8 0.7 74.1 73 78 A N H >X S+ 0 0 6 -4,-2.3 4,-1.7 1,-0.2 3,-0.6 0.794 85.1 60.5 -57.0 -40.3 18.1 4.3 73.9 74 79 A P H 34 S+ 0 0 28 0, 0.0 -1,-0.2 0, 0.0 6,-0.2 0.865 109.1 45.6 -59.3 -32.5 17.2 5.5 77.4 75 80 A G H <4 S+ 0 0 7 -3,-1.1 -2,-0.2 -4,-0.3 -3,-0.1 0.722 118.8 40.2 -79.8 -20.4 19.4 2.8 79.0 76 81 A V H << S+ 0 0 0 -4,-0.9 219,-3.5 -3,-0.6 220,-1.0 0.475 98.0 78.1-113.9 -8.1 22.4 3.3 76.7 77 82 A F >< - 0 0 20 -4,-1.7 3,-0.5 217,-0.2 216,-0.0 -0.928 66.6-149.3-102.9 132.3 22.7 7.1 76.3 78 83 A R T 3 S+ 0 0 93 -2,-0.5 2,-0.2 1,-0.2 -1,-0.1 0.890 90.6 18.5 -65.4 -41.3 24.2 9.0 79.2 79 84 A N T 3 S- 0 0 141 2,-0.0 -1,-0.2 0, 0.0 0, 0.0 -0.600 74.3-165.8-137.1 70.9 22.2 12.2 78.8 80 85 A L < - 0 0 36 -3,-0.5 -33,-0.0 -2,-0.2 -3,-0.0 -0.416 20.4-137.5 -59.7 130.5 19.0 11.7 76.6 81 86 A P S S+ 0 0 59 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 0.153 80.0 33.0 -81.8 20.2 17.8 15.1 75.6 82 87 A F S S- 0 0 20 -28,-0.0 -31,-0.1 0, 0.0 3,-0.1 -0.956 89.4 -97.6-159.9 169.0 14.1 14.2 76.3 83 88 A D > - 0 0 76 -2,-0.3 4,-2.6 1,-0.1 5,-0.2 -0.892 31.6-156.9 -97.3 110.5 11.9 12.1 78.6 84 89 A P T 4 S+ 0 0 18 0, 0.0 -1,-0.1 0, 0.0 197,-0.0 0.681 89.9 38.7 -70.4 -16.9 11.3 9.0 76.5 85 90 A K T >4 S+ 0 0 62 2,-0.1 3,-0.8 -3,-0.1 193,-0.1 0.877 124.4 33.0 -90.4 -54.1 8.1 8.2 78.4 86 91 A K T 34 S+ 0 0 155 1,-0.2 -1,-0.0 3,-0.0 0, 0.0 0.834 113.2 57.6 -75.7 -30.2 6.5 11.6 79.0 87 92 A D T 3< S+ 0 0 59 -4,-2.6 144,-1.4 144,-0.1 2,-0.3 0.408 107.2 48.1 -85.3 0.9 7.6 13.4 75.9 88 93 A F E < -D 230 0A 4 -3,-0.8 2,-0.4 142,-0.3 143,-0.1 -0.982 60.3-160.4-139.7 149.5 5.9 10.9 73.4 89 94 A A E -D 229 0A 5 140,-2.4 140,-2.6 -2,-0.3 2,-0.1 -0.997 27.1-118.1-133.0 135.7 2.6 9.2 73.1 90 95 A A E +D 228 0A 0 -2,-0.4 138,-0.2 180,-0.3 184,-0.2 -0.413 29.4 173.3 -78.1 145.7 2.0 6.0 71.1 91 96 A V E - 0 0 0 136,-2.6 2,-0.3 1,-0.3 137,-0.2 0.723 62.2 -18.1-111.3 -55.8 -0.3 5.9 68.1 92 97 A I E -D 227 0A 0 135,-1.4 135,-2.2 177,-0.2 2,-0.6 -0.978 39.5-144.4-159.9 138.1 0.1 2.5 66.5 93 98 A N E +DE 226 268A 0 175,-2.2 175,-1.2 -2,-0.3 133,-0.3 -0.964 24.1 177.6 -99.6 120.4 2.4 -0.5 66.3 94 99 A V E + 0 0 0 131,-2.4 172,-2.0 -2,-0.6 2,-0.3 0.592 54.3 6.8-101.3 -17.1 2.2 -1.8 62.7 95 100 A A E -DE 225 265A 0 130,-1.1 130,-0.9 170,-0.3 2,-0.3 -0.954 48.8-150.9-167.0 145.0 4.7 -4.8 62.6 96 101 A Y E -DE 224 264A 53 168,-3.0 168,-2.7 -2,-0.3 128,-0.2 -0.825 11.5-171.7-108.4 154.1 7.0 -7.0 64.5 97 102 A V E -D 223 0A 0 126,-1.9 126,-1.8 -2,-0.3 166,-0.1 -0.909 16.0-140.4-140.0 126.8 10.1 -8.7 63.1 98 103 A P E -D 222 0A 9 0, 0.0 81,-3.2 0, 0.0 82,-0.3 -0.363 18.7-121.7 -70.9 157.9 12.1 -11.3 65.0 99 104 A S E -F 178 0B 0 122,-0.5 98,-2.2 79,-0.3 2,-0.4 -0.624 25.6-148.1 -84.0 161.6 15.9 -11.3 65.0 100 105 A V E -FG 177 196B 0 77,-2.8 77,-1.9 -2,-0.2 2,-0.7 -0.997 13.6-134.3-135.8 135.6 17.7 -14.4 63.8 101 106 A F E -FG 176 195B 0 94,-2.4 93,-3.3 -2,-0.4 94,-0.8 -0.852 38.4-175.2 -82.8 112.4 20.9 -16.0 64.7 102 107 A V E -FG 175 193B 0 73,-2.8 73,-2.0 -2,-0.7 91,-0.2 -0.877 14.2-173.8-117.9 146.8 22.5 -16.9 61.3 103 108 A V E - 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