==== 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 3PQS . COMPND 2 MOLECULE: TRANSFERRIN-BINDING PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ACTINOBACILLUS PLEUROPNEUMONIAE; . AUTHOR C.CALMETTES,T.F.MORAES . 504 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23666.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 340 67.5 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 . 228 45.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 1.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 1 0.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 43 8.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 32 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 0 0 0 2 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 . 6 3 2 4 4 5 6 3 2 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 . 4 0 0 1 1 0 0 0 0 1 1 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 25 A K 0 0 187 0, 0.0 2,-0.0 0, 0.0 37,-0.0 0.000 360.0 360.0 360.0 52.8 23.2 40.2 -4.2 2 26 A V - 0 0 107 35,-0.1 2,-0.7 0, 0.0 35,-0.0 0.469 360.0-174.8 -99.6 145.2 23.1 38.0 -6.0 3 27 A N - 0 0 70 34,-0.1 2,-0.5 -2,-0.0 0, 0.0 -0.851 4.6-170.5 -99.3 112.2 23.0 34.9 -3.7 4 28 A Y + 0 0 212 -2,-0.7 2,-0.3 3,-0.0 3,-0.0 -0.889 7.6 174.1-103.6 127.5 23.1 31.5 -5.4 5 29 A T - 0 0 135 -2,-0.5 2,-0.2 3,-0.0 -2,-0.0 -0.829 43.0 -86.7-117.5 163.1 22.5 28.3 -3.5 6 30 A D - 0 0 143 -2,-0.3 2,-0.9 1,-0.1 0, 0.0 -0.528 41.5-118.9 -66.7 133.1 22.2 24.8 -4.9 7 31 A E - 0 0 178 -2,-0.2 2,-0.6 1,-0.0 -1,-0.1 -0.672 33.1-161.5 -70.4 106.1 18.7 23.9 -6.2 8 32 A E - 0 0 58 -2,-0.9 2,-0.1 4,-0.0 -1,-0.0 -0.834 6.7-143.1 -93.3 120.0 17.7 20.9 -4.0 9 33 A T > - 0 0 71 -2,-0.6 4,-2.5 1,-0.1 5,-0.2 -0.391 27.9-109.7 -70.2 157.8 14.9 18.7 -5.2 10 34 A Q H > S+ 0 0 152 1,-0.2 4,-2.1 2,-0.2 5,-0.1 0.861 121.7 54.6 -55.1 -38.1 12.4 17.3 -2.6 11 35 A K H > S+ 0 0 144 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.925 108.1 48.0 -61.3 -47.8 13.9 13.8 -3.3 12 36 A R H > S+ 0 0 112 1,-0.2 4,-2.3 2,-0.2 -2,-0.2 0.908 110.0 52.8 -58.9 -44.0 17.4 15.1 -2.5 13 37 A K H X S+ 0 0 63 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.884 110.5 47.2 -60.9 -39.4 16.1 16.8 0.7 14 38 A K H X S+ 0 0 119 -4,-2.1 4,-3.0 2,-0.2 -2,-0.2 0.951 110.9 51.0 -68.2 -46.9 14.6 13.5 1.8 15 39 A E H X S+ 0 0 72 -4,-2.5 4,-2.0 1,-0.2 -2,-0.2 0.875 109.4 52.1 -54.2 -42.3 17.8 11.5 1.0 16 40 A E H X S+ 0 0 59 -4,-2.3 4,-0.8 2,-0.2 -1,-0.2 0.945 112.1 44.5 -61.5 -49.4 19.8 14.1 3.0 17 41 A L H >< S+ 0 0 9 -4,-2.1 3,-0.8 1,-0.2 4,-0.2 0.882 109.9 56.5 -61.6 -39.1 17.5 13.7 6.0 18 42 A D H >< S+ 0 0 62 -4,-3.0 3,-2.0 1,-0.3 -1,-0.2 0.877 99.2 60.2 -61.0 -38.9 17.6 9.9 5.6 19 43 A K H >< S+ 0 0 113 -4,-2.0 3,-1.4 1,-0.3 -1,-0.3 0.815 95.9 62.9 -56.9 -30.9 21.4 9.9 5.8 20 44 A L T << S+ 0 0 24 -3,-0.8 -1,-0.3 -4,-0.8 -2,-0.2 0.564 85.9 74.9 -74.4 -8.8 21.1 11.5 9.3 21 45 A M T < + 0 0 12 -3,-2.0 -1,-0.3 -4,-0.2 -2,-0.2 0.542 66.5 117.7 -80.2 -8.0 19.3 8.3 10.5 22 46 A E S < S- 0 0 81 -3,-1.4 209,-0.0 -4,-0.2 -3,-0.0 -0.388 74.6-111.0 -60.9 131.6 22.6 6.4 10.6 23 47 A P + 0 0 35 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.325 49.4 160.0 -60.5 148.1 23.3 5.3 14.2 24 48 A A - 0 0 6 1,-0.1 26,-0.1 -3,-0.1 3,-0.1 -0.969 56.8-102.2-159.5 162.9 26.3 7.0 15.8 25 49 A L S S- 0 0 2 24,-0.5 84,-1.6 -2,-0.3 2,-0.3 0.861 98.6 -34.9 -57.6 -32.5 27.7 7.7 19.3 26 50 A G E -AB 49 108A 0 23,-1.0 23,-2.6 82,-0.3 2,-0.3 -0.972 54.2-126.2-170.5-177.4 26.3 11.2 18.8 27 51 A Y E -AB 48 107A 4 80,-2.0 80,-2.2 21,-0.3 2,-0.3 -0.986 14.8-170.0-145.5 152.7 25.5 14.1 16.6 28 52 A V E -AB 47 106A 5 19,-2.4 19,-2.6 -2,-0.3 2,-0.3 -0.998 2.5-169.4-144.2 138.4 26.2 17.9 16.6 29 53 A T E -AB 46 105A 0 76,-2.8 76,-2.4 -2,-0.3 2,-0.3 -0.974 23.9-116.5-129.2 152.9 25.0 20.8 14.6 30 54 A K E - B 0 104A 40 15,-1.1 15,-0.3 -2,-0.3 14,-0.3 -0.583 31.6-115.5 -77.8 138.2 26.0 24.5 14.2 31 55 A I - 0 0 3 72,-2.9 71,-0.5 -2,-0.3 72,-0.4 -0.696 42.1-116.1 -72.6 120.1 23.5 27.2 15.2 32 56 A P - 0 0 9 0, 0.0 125,-2.8 0, 0.0 2,-0.4 -0.240 31.7-172.5 -62.8 144.8 22.7 29.0 11.9 33 57 A V B -E 156 0B 28 123,-0.2 2,-0.2 9,-0.1 123,-0.2 -0.987 23.8-122.1-140.0 125.9 23.6 32.7 11.4 34 58 A N - 0 0 16 121,-2.8 7,-0.1 -2,-0.4 101,-0.0 -0.495 17.9-133.7 -68.7 132.2 22.5 34.8 8.4 35 59 A I > - 0 0 88 -2,-0.2 3,-1.8 5,-0.1 5,-0.1 -0.526 39.0 -99.5 -71.9 156.8 25.1 36.4 6.2 36 60 A P T 3 S+ 0 0 119 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.767 119.8 46.4 -56.1 -33.8 24.2 40.0 5.6 37 61 A S T 3 S+ 0 0 39 -35,-0.0 2,-0.3 2,-0.0 -34,-0.1 0.539 101.3 76.8 -89.0 -8.3 22.7 39.5 2.1 38 62 A V < - 0 0 41 -3,-1.8 3,-0.1 1,-0.1 -4,-0.0 -0.730 57.0-161.4-104.8 154.9 20.6 36.4 3.0 39 63 A R S S+ 0 0 132 -2,-0.3 97,-2.3 1,-0.3 2,-0.3 0.546 76.6 34.6-106.3 -11.4 17.3 36.3 4.8 40 64 A K E -F 135 0C 96 95,-0.2 2,-0.5 96,-0.1 -1,-0.3 -0.984 53.9-173.4-152.3 129.3 17.2 32.7 5.8 41 65 A T E -F 134 0C 39 93,-2.3 93,-2.4 -2,-0.3 -7,-0.1 -0.979 20.0-148.6-126.8 118.0 19.8 30.1 6.8 42 66 A E - 0 0 65 -2,-0.5 2,-0.6 91,-0.2 210,-0.2 -0.292 33.0 -91.6 -78.3 163.6 18.7 26.5 7.3 43 67 A I + 0 0 0 208,-2.1 -1,-0.1 1,-0.2 3,-0.1 -0.696 67.7 144.5 -69.3 119.2 20.2 24.0 9.7 44 68 A S + 0 0 85 -2,-0.6 2,-1.2 -14,-0.3 -1,-0.2 0.619 39.1 76.9-133.5 -25.0 22.8 22.4 7.4 45 69 A E + 0 0 94 -15,-0.3 -15,-1.1 2,-0.0 2,-0.6 -0.661 52.5 156.4 -99.9 81.9 26.0 21.4 9.2 46 70 A I E +A 29 0A 20 -2,-1.2 2,-0.3 -17,-0.2 -17,-0.2 -0.921 15.8 179.6-111.7 109.5 25.0 18.2 11.0 47 71 A D E -A 28 0A 86 -19,-2.6 -19,-2.4 -2,-0.6 2,-0.2 -0.804 28.2-115.7-111.2 149.4 28.0 16.0 11.8 48 72 A T E -A 27 0A 74 -2,-0.3 2,-0.5 -21,-0.2 -21,-0.3 -0.517 26.0-129.3 -74.4 149.5 28.3 12.6 13.6 49 73 A V E +A 26 0A 5 -23,-2.6 -23,-1.0 -2,-0.2 -24,-0.5 -0.915 31.4 170.8 -97.6 128.1 30.2 12.5 16.8 50 74 A T + 0 0 44 -2,-0.5 -1,-0.1 -25,-0.1 2,-0.1 0.574 43.4 96.1-115.5 -15.9 32.8 9.7 16.8 51 75 A D - 0 0 45 1,-0.1 -2,-0.0 249,-0.1 249,-0.0 -0.430 62.0-146.7 -74.0 156.6 34.9 10.3 19.9 52 76 A E + 0 0 90 -2,-0.1 2,-0.5 56,-0.1 -1,-0.1 0.229 59.4 111.0-110.5 11.4 34.0 8.2 23.0 53 77 A S > - 0 0 50 1,-0.1 3,-0.9 57,-0.0 -2,-0.1 -0.796 51.8-157.7 -94.6 126.3 34.8 10.6 25.8 54 78 A L T 3 S+ 0 0 30 -2,-0.5 -1,-0.1 1,-0.2 54,-0.0 0.563 92.3 59.6 -75.7 -9.4 31.9 12.1 27.7 55 79 A S T 3 S+ 0 0 104 2,-0.1 2,-0.7 32,-0.0 -1,-0.2 0.582 84.3 91.5 -94.5 -11.4 33.9 15.0 28.9 56 80 A L < - 0 0 81 -3,-0.9 -5,-0.0 4,-0.0 -3,-0.0 -0.758 68.0-151.1 -86.0 115.3 34.6 16.2 25.3 57 81 A V > - 0 0 18 -2,-0.7 3,-2.4 1,-0.1 4,-0.5 -0.778 31.1-106.6 -87.6 119.5 32.0 18.7 24.2 58 82 A P T 3 S- 0 0 7 0, 0.0 46,-0.1 0, 0.0 -1,-0.1 -0.198 94.1 -12.7 -52.1 121.8 31.6 18.5 20.4 59 83 A N T 3> S+ 0 0 24 1,-0.1 4,-2.1 3,-0.1 5,-0.1 0.570 92.6 127.0 65.7 12.6 33.2 21.5 18.7 60 84 A E H <> S+ 0 0 37 -3,-2.4 4,-2.9 2,-0.2 5,-0.2 0.872 73.9 54.7 -64.9 -35.0 33.5 23.4 22.0 61 85 A D H > S+ 0 0 101 -4,-0.5 4,-2.1 2,-0.2 -1,-0.2 0.942 106.6 49.3 -62.5 -49.1 37.2 23.9 21.1 62 86 A K H > S+ 0 0 116 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.928 114.6 46.7 -52.9 -47.6 36.3 25.4 17.7 63 87 A L H X S+ 0 0 0 -4,-2.1 4,-3.3 1,-0.2 -2,-0.2 0.918 108.8 51.8 -64.9 -46.1 33.9 27.8 19.5 64 88 A R H X S+ 0 0 102 -4,-2.9 4,-3.1 1,-0.2 5,-0.2 0.866 106.8 56.4 -61.4 -35.3 36.2 28.9 22.3 65 89 A T H X S+ 0 0 71 -4,-2.1 4,-1.8 -5,-0.2 -1,-0.2 0.938 112.7 40.0 -58.3 -49.9 38.8 29.7 19.7 66 90 A I H X S+ 0 0 49 -4,-1.7 4,-0.8 2,-0.2 -2,-0.2 0.918 115.2 52.0 -67.7 -42.8 36.4 32.0 17.9 67 91 A A H ><>S+ 0 0 1 -4,-3.3 5,-3.1 1,-0.2 3,-1.2 0.953 110.3 48.8 -57.0 -51.3 35.0 33.4 21.2 68 92 A N H ><5S+ 0 0 110 -4,-3.1 3,-1.1 1,-0.3 -1,-0.2 0.875 108.2 52.4 -56.5 -43.7 38.5 34.2 22.5 69 93 A E H 3<5S+ 0 0 133 -4,-1.8 -1,-0.3 1,-0.2 -2,-0.2 0.626 120.6 35.9 -72.0 -10.7 39.5 36.0 19.3 70 94 A N T <<5S- 0 0 71 -3,-1.2 -1,-0.2 -4,-0.8 -2,-0.2 0.164 113.0-111.1-124.7 16.5 36.3 38.1 19.6 71 95 A Y T < 5 + 0 0 208 -3,-1.1 -3,-0.2 -4,-0.2 -4,-0.1 0.789 65.9 153.3 59.5 32.1 36.1 38.5 23.4 72 96 A G < - 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