==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=17-APR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER LIPID BINDING PROTEIN 26-NOV-10 3PQU . COMPND 2 MOLECULE: TRANSFERRIN BINDING PROTEIN B; . SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOBACILLUS SUIS; . AUTHOR C.CALMETTES,T.F.MORAES . 1087 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 49360.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 718 66.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 475 43.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 10 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 5 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 14 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 118 10.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 64 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 17 1.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 0.4 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 2 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 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 . 17 5 7 7 4 15 8 10 5 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 11 0 0 2 2 0 0 0 0 4 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 27 A S 0 0 124 0, 0.0 2,-0.2 0, 0.0 546,-0.0 0.000 360.0 360.0 360.0 68.2 -26.9 -37.9 31.7 2 28 A Y - 0 0 138 544,-0.0 2,-0.3 0, 0.0 546,-0.1 -0.709 360.0-177.8-107.4 161.6 -23.6 -36.1 32.1 3 29 A Q E -A 547 0A 117 544,-1.0 544,-2.9 -2,-0.2 3,-0.1 -0.978 37.9 -89.4-158.9 137.8 -20.9 -36.5 34.7 4 30 A D E -A 546 0A 46 -2,-0.3 542,-0.2 542,-0.2 2,-0.1 -0.182 52.1-109.8 -45.9 137.1 -17.5 -34.9 35.5 5 31 A E - 0 0 37 540,-2.3 2,-0.3 517,-0.2 -1,-0.1 -0.441 34.4-106.7 -69.4 147.7 -14.7 -36.7 33.7 6 32 A E - 0 0 182 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.1 -0.583 43.9-175.8 -75.3 137.7 -12.4 -38.7 36.0 7 33 A T - 0 0 59 -2,-0.3 2,-0.6 -3,-0.0 3,-0.1 -0.998 33.3-114.5-139.4 140.0 -9.0 -37.1 36.4 8 34 A K - 0 0 171 -2,-0.4 3,-0.1 1,-0.1 -2,-0.0 -0.644 51.6-109.2 -70.7 115.2 -5.8 -38.1 38.1 9 35 A K - 0 0 144 -2,-0.6 -1,-0.1 1,-0.1 3,-0.1 -0.040 42.1 -85.6 -48.2 146.8 -5.5 -35.4 40.8 10 36 A K - 0 0 59 1,-0.1 2,-0.4 -3,-0.1 -1,-0.1 -0.317 47.5-113.1 -56.2 131.0 -2.8 -32.8 40.3 11 37 A T - 0 0 113 -3,-0.1 2,-0.4 1,-0.1 -1,-0.1 -0.555 34.1-130.0 -71.9 124.2 0.5 -34.1 41.7 12 38 A K - 0 0 176 -2,-0.4 2,-0.3 -3,-0.1 -1,-0.1 -0.621 13.4-144.1 -88.1 127.4 1.4 -31.9 44.7 13 39 A E - 0 0 104 -2,-0.4 2,-0.6 2,-0.0 -1,-0.0 -0.674 6.5-162.5 -86.1 136.1 4.9 -30.4 45.1 14 40 A E - 0 0 185 -2,-0.3 2,-0.3 0, 0.0 -2,-0.0 -0.923 20.4-164.1-115.9 103.6 6.5 -30.0 48.4 15 41 A L - 0 0 39 -2,-0.6 5,-0.1 1,-0.1 2,-0.1 -0.670 22.8-115.2 -93.2 140.1 9.3 -27.5 48.0 16 42 A D > - 0 0 103 -2,-0.3 3,-2.1 1,-0.1 4,-0.4 -0.404 41.1-107.8 -55.1 145.6 12.3 -26.8 50.3 17 43 A K G > S+ 0 0 167 1,-0.3 3,-1.9 2,-0.2 -1,-0.1 0.876 118.8 55.0 -48.7 -48.1 11.9 -23.2 51.6 18 44 A L G 3 S+ 0 0 14 1,-0.3 -1,-0.3 275,-0.0 -2,-0.0 0.669 105.2 55.8 -62.2 -16.9 14.8 -21.8 49.4 19 45 A M G < S+ 0 0 24 -3,-2.1 -1,-0.3 2,-0.1 -2,-0.2 0.480 79.9 111.9 -97.2 -1.6 13.0 -23.2 46.4 20 46 A E S < S- 0 0 71 -3,-1.9 2,-0.2 -4,-0.4 257,-0.0 -0.466 73.0-113.0 -70.2 141.7 9.7 -21.4 47.0 21 47 A P + 0 0 14 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.508 42.3 165.3 -80.5 142.3 9.0 -18.6 44.4 22 48 A T - 0 0 22 -2,-0.2 40,-0.1 1,-0.1 3,-0.1 -0.961 49.5-111.0-144.8 165.5 8.9 -14.9 45.3 23 49 A L S S- 0 0 13 -2,-0.3 115,-2.2 38,-0.3 2,-0.3 0.894 97.8 -15.2 -64.2 -39.3 9.0 -11.6 43.6 24 50 A G E -BC 61 137B 0 37,-1.6 37,-2.1 113,-0.3 2,-0.3 -0.959 57.0-144.3-152.1 177.4 12.5 -11.1 45.0 25 51 A V E -BC 60 136B 8 111,-1.9 111,-2.2 -2,-0.3 2,-0.3 -0.994 15.4-177.5-144.0 143.5 15.1 -12.1 47.5 26 52 A E E -BC 59 135B 21 33,-2.5 33,-2.9 -2,-0.3 2,-0.3 -0.976 6.2-168.7-138.2 155.6 17.7 -10.2 49.6 27 53 A A E - C 0 134B 2 107,-2.5 107,-2.7 -2,-0.3 31,-0.1 -0.989 27.0-115.3-143.0 140.7 20.5 -11.0 52.1 28 54 A K E - C 0 133B 108 29,-0.5 105,-0.3 -2,-0.3 132,-0.0 -0.400 34.9-110.1 -66.4 142.0 22.6 -8.8 54.3 29 55 A I - 0 0 5 103,-2.7 103,-0.3 -2,-0.1 -1,-0.1 -0.644 41.1-116.7 -74.2 120.8 26.4 -8.5 53.6 30 56 A P - 0 0 4 0, 0.0 152,-2.1 0, 0.0 2,-0.4 -0.342 33.0-173.6 -66.9 144.0 28.1 -10.3 56.5 31 57 A R B -F 181 0C 9 150,-0.2 150,-0.2 132,-0.1 2,-0.2 -0.998 25.5-117.1-137.8 130.8 30.4 -8.3 58.8 32 58 A R - 0 0 37 148,-2.9 2,-0.8 -2,-0.4 96,-0.3 -0.464 22.3-124.1 -73.5 138.7 32.6 -9.7 61.6 33 59 A N - 0 0 17 17,-0.4 15,-0.5 -2,-0.2 94,-0.2 -0.771 27.8-176.5 -79.0 113.8 31.9 -8.7 65.2 34 60 A R + 0 0 87 92,-3.2 -1,-0.1 -2,-0.8 93,-0.1 0.398 35.9 127.5 -91.8 2.2 35.2 -7.3 66.3 35 61 A A - 0 0 6 91,-0.2 13,-0.4 89,-0.2 89,-0.1 -0.178 51.9-149.0 -62.7 153.3 34.2 -6.6 69.9 36 62 A L S S+ 0 0 81 87,-0.4 8,-3.1 11,-0.1 2,-0.3 0.526 75.7 53.4-100.5 -9.4 36.3 -8.0 72.8 37 63 A F B S-G 43 0D 64 86,-0.7 6,-0.2 6,-0.3 2,-0.1 -0.895 75.1-126.5-127.3 154.1 33.5 -8.5 75.3 38 64 A D > - 0 0 62 4,-2.5 3,-2.4 -2,-0.3 80,-0.1 -0.410 42.9 -90.1 -91.3 175.2 30.1 -10.2 75.3 39 65 A K T 3 S+ 0 0 139 1,-0.3 80,-0.2 85,-0.2 83,-0.2 0.767 126.1 58.1 -59.8 -26.4 26.8 -8.6 76.2 40 66 A E T 3 S- 0 0 165 2,-0.1 -1,-0.3 78,-0.1 84,-0.0 0.472 120.9-107.6 -82.3 -0.1 27.2 -9.6 79.9 41 67 A G S < S+ 0 0 25 -3,-2.4 2,-0.3 1,-0.3 -2,-0.1 0.537 74.4 134.8 89.0 6.5 30.5 -7.6 80.0 42 68 A N - 0 0 93 1,-0.1 -4,-2.5 -5,-0.0 -1,-0.3 -0.660 62.3-102.3 -92.8 147.7 32.9 -10.6 80.1 43 69 A R B -G 37 0D 169 -2,-0.3 -6,-0.3 -6,-0.2 2,-0.2 -0.442 36.1-119.1 -66.9 129.1 36.0 -10.8 77.9 44 70 A K - 0 0 41 -8,-3.1 -1,-0.1 -2,-0.2 0, 0.0 -0.517 10.7-140.0 -67.9 133.7 35.6 -13.2 75.0 45 71 A A S S+ 0 0 108 1,-0.3 -1,-0.2 -2,-0.2 -2,-0.1 0.869 95.8 11.5 -59.0 -33.3 38.1 -16.0 75.3 46 72 A T S S- 0 0 92 -3,-0.0 -1,-0.3 -10,-0.0 3,-0.1 -0.941 86.1-121.1-147.4 118.9 38.4 -15.5 71.5 47 73 A P - 0 0 54 0, 0.0 -11,-0.1 0, 0.0 -13,-0.1 -0.233 58.5 -74.8 -52.0 150.7 37.0 -12.6 69.5 48 74 A D - 0 0 55 -15,-0.5 3,-0.1 -13,-0.4 -16,-0.0 -0.188 42.1-169.4 -51.8 139.2 34.6 -13.9 66.8 49 75 A T + 0 0 68 -3,-0.1 116,-2.7 1,-0.1 117,-0.4 0.431 66.2 34.7-104.7 -4.4 36.4 -15.6 63.9 50 76 A T E -H 164 0E 50 114,-0.2 -17,-0.4 115,-0.1 2,-0.3 -0.955 46.9-162.8-142.6 162.1 33.3 -15.9 61.7 51 77 A D E -H 163 0E 39 112,-1.9 112,-2.3 -2,-0.3 -19,-0.1 -0.818 36.0-147.2-145.2 111.2 30.0 -14.3 60.5 52 78 A E - 0 0 124 -2,-0.3 2,-0.4 110,-0.2 246,-0.1 -0.277 10.9-135.4 -85.8 154.2 27.9 -17.0 58.8 53 79 A L + 0 0 3 244,-0.5 2,-0.3 -23,-0.1 109,-0.1 -0.848 34.0 175.5 -93.2 143.2 25.4 -17.0 56.0 54 80 A S > - 0 0 34 -2,-0.4 3,-1.7 1,-0.1 4,-0.4 -0.979 45.9-109.6-145.7 166.9 22.3 -19.0 56.7 55 81 A E G > S+ 0 0 87 -2,-0.3 3,-1.2 1,-0.3 -1,-0.1 0.834 116.5 61.6 -65.3 -32.5 19.0 -19.8 55.1 56 82 A A G 3 S+ 0 0 83 1,-0.2 -1,-0.3 3,-0.0 -3,-0.0 0.681 100.1 55.7 -66.1 -16.9 17.2 -17.7 57.8 57 83 A Q G < S+ 0 0 65 -3,-1.7 2,-0.8 1,-0.1 -29,-0.5 0.544 86.1 89.2 -92.0 -5.6 19.2 -14.6 56.5 58 84 A I < - 0 0 22 -3,-1.2 2,-0.4 -4,-0.4 -31,-0.2 -0.813 69.4-166.1 -95.3 109.8 17.9 -15.0 53.0 59 85 A M E -B 26 0B 95 -33,-2.9 -33,-2.5 -2,-0.8 2,-0.2 -0.815 21.0-127.1-113.2 135.2 14.7 -13.0 52.9 60 86 A A E -B 25 0B 49 -2,-0.4 2,-0.3 -35,-0.2 -35,-0.3 -0.478 28.5-166.6 -67.5 139.1 11.8 -12.8 50.5 61 87 A I E +B 24 0B 22 -37,-2.1 -37,-1.6 75,-0.2 -38,-0.3 -0.916 15.7 179.5-128.9 160.8 11.0 -9.3 49.3 62 88 A W + 0 0 112 -2,-0.3 284,-0.1 -39,-0.2 283,-0.1 0.223 16.5 154.4-151.9 17.3 7.9 -8.1 47.5 63 89 A N - 0 0 45 1,-0.2 -2,-0.1 2,-0.1 283,-0.0 -0.340 31.3-153.8 -60.3 130.9 7.9 -4.4 46.8 64 90 A E S S+ 0 0 135 1,-0.1 2,-0.8 -2,-0.1 -1,-0.2 0.698 80.0 71.9 -78.8 -22.0 5.8 -3.6 43.8 65 91 A N > - 0 0 61 1,-0.1 3,-1.6 3,-0.1 -1,-0.1 -0.825 58.9-174.7-101.8 101.2 7.7 -0.5 42.9 66 92 A I T 3 S+ 0 0 15 -2,-0.8 -1,-0.1 1,-0.3 -2,-0.0 0.596 80.6 72.4 -75.2 -9.0 11.1 -1.5 41.5 67 93 A D T 3 S+ 0 0 121 1,-0.1 2,-1.3 2,-0.1 -1,-0.3 0.757 82.3 79.1 -70.0 -26.4 12.1 2.2 41.4 68 94 A E S < S- 0 0 106 -3,-1.6 -1,-0.1 4,-0.0 -3,-0.1 -0.713 83.9-147.0 -83.9 94.0 12.3 1.9 45.2 69 95 A I > - 0 0 17 -2,-1.3 3,-1.7 1,-0.1 4,-0.5 -0.393 31.5 -97.9 -60.6 130.1 15.7 0.2 45.6 70 96 A P T 3 S- 0 0 20 0, 0.0 63,-0.1 0, 0.0 -1,-0.1 -0.277 99.4 -6.3 -56.7 135.2 15.5 -2.0 48.7 71 97 A H T 3> S+ 0 0 40 1,-0.1 4,-2.9 -3,-0.1 5,-0.3 0.359 94.9 122.1 66.5 -4.0 16.9 -0.4 51.9 72 98 A L H <> S+ 0 0 45 -3,-1.7 4,-2.2 1,-0.2 5,-0.1 0.923 78.1 43.5 -57.8 -45.1 18.2 2.7 49.9 73 99 A K H > S+ 0 0 143 -4,-0.5 4,-2.4 2,-0.2 -1,-0.2 0.920 113.5 51.7 -64.4 -46.1 16.2 5.1 52.1 74 100 A E H > S+ 0 0 112 2,-0.2 4,-1.4 1,-0.2 -2,-0.2 0.912 110.8 47.6 -56.1 -48.7 17.1 3.3 55.3 75 101 A L H X S+ 0 0 1 -4,-2.9 4,-1.0 1,-0.2 -1,-0.2 0.908 112.0 50.7 -62.7 -42.8 20.9 3.4 54.4 76 102 A N H < S+ 0 0 79 -4,-2.2 3,-0.4 -5,-0.3 -2,-0.2 0.880 107.0 54.3 -59.9 -40.0 20.6 7.2 53.5 77 103 A D H < S+ 0 0 111 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.842 117.8 33.6 -65.7 -34.2 18.8 8.0 56.8 78 104 A K H < S+ 0 0 67 -4,-1.4 -1,-0.2 -3,-0.2 -2,-0.2 0.460 89.6 119.4-101.6 -2.1 21.6 6.4 59.0 79 105 A T < + 0 0 32 -4,-1.0 33,-0.1 -3,-0.4 5,-0.0 -0.328 31.0 175.3 -72.1 142.4 24.7 7.1 57.0 80 106 A T S S+ 0 0 124 31,-0.3 -1,-0.1 3,-0.1 32,-0.1 0.326 81.8 60.7-117.2 1.6 27.6 9.2 58.3 81 107 A S S S- 0 0 38 30,-0.0 31,-0.1 2,-0.0 3,-0.1 0.803 85.7-145.4 -90.2 -35.3 29.7 8.6 55.3 82 108 A G + 0 0 59 1,-0.1 2,-0.6 -6,-0.1 -6,-0.1 0.658 64.6 121.6 68.6 17.6 27.5 10.1 52.6 83 109 A L + 0 0 59 28,-0.1 27,-2.6 2,-0.0 2,-0.5 -0.681 31.3 156.4-114.3 77.8 28.8 7.3 50.4 84 110 A I E +D 109 0B 21 -2,-0.6 2,-0.3 25,-0.2 25,-0.2 -0.897 12.1 170.2-108.3 126.6 25.7 5.3 49.3 85 111 A Y E -D 108 0B 64 23,-2.6 23,-2.7 -2,-0.5 2,-0.3 -0.926 12.9-173.5-131.9 155.0 25.8 3.2 46.1 86 112 A H E > -D 107 0B 27 -2,-0.3 3,-2.3 21,-0.2 21,-0.2 -0.991 37.9-109.7-149.7 160.7 23.8 0.7 44.3 87 113 A S T 3 S+ 0 0 0 19,-2.4 3,-0.1 -2,-0.3 20,-0.1 0.563 117.3 42.9 -67.1 -12.8 24.2 -1.5 41.2 88 114 A H T 3 S+ 0 0 29 18,-0.3 -1,-0.3 1,-0.1 9,-0.1 0.209 80.1 107.5-110.5 14.9 21.6 0.4 39.1 89 115 A D S < S- 0 0 33 -3,-2.3 7,-0.1 1,-0.1 -2,-0.1 0.571 75.7-137.4 -76.4 -5.9 22.8 3.9 40.1 90 116 A G + 0 0 32 5,-2.2 6,-0.2 -4,-0.2 -1,-0.1 0.569 66.2 123.0 68.5 12.5 24.4 4.5 36.7 91 117 A K S S+ 0 0 132 4,-0.2 2,-0.3 3,-0.0 -1,-0.1 0.576 76.0 23.6 -88.2 -9.0 27.6 6.1 38.1 92 118 A Q S > S- 0 0 83 1,-0.1 3,-1.9 102,-0.0 4,-0.2 -0.956 89.8-101.7-143.6 162.5 30.0 3.6 36.5 93 119 A E G > S+ 0 0 44 -2,-0.3 3,-1.8 1,-0.3 100,-0.2 0.909 121.8 53.5 -52.0 -45.4 29.8 1.4 33.4 94 120 A D G 3 S+ 0 0 10 98,-2.1 -1,-0.3 1,-0.3 116,-0.1 0.604 107.2 53.1 -69.4 -8.9 29.2 -1.7 35.6 95 121 A K G < S+ 0 0 15 -3,-1.9 -5,-2.2 97,-0.3 2,-0.8 0.221 83.1 95.1-109.4 13.8 26.2 0.1 37.3 96 122 A K < + 0 0 115 -3,-1.8 2,-0.5 -4,-0.2 -8,-0.1 -0.889 50.7 162.4-101.0 100.5 24.5 1.0 34.0 97 123 A R - 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