==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=23-OCT-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 08-APR-11 3RGN . COMPND 2 MOLECULE: VITAMIN B12 TRANSPORTER BTUB; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR D.M.FREED,P.S.HORANYI,M.C.WIENER,D.S.CAFISO . 549 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24720.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 426 77.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 6 1.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 306 55.7 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 7 1.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 10 1.8 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 . 1 0.2 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 . 49 8.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 5.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 20 3.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 0.9 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 2 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 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 0 0 PARALLEL BRIDGES PER LADDER . 1 2 0 1 3 1 3 2 3 1 1 4 3 3 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 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 D 0 0 136 0, 0.0 2,-0.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 165.7 -21.9 22.2 -43.3 2 7 A T - 0 0 77 11,-0.1 12,-2.3 1,-0.1 13,-0.2 -0.407 360.0-116.2 -72.8 153.4 -22.9 20.9 -40.0 3 8 A L E -A 13 0A 74 10,-0.2 2,-0.3 11,-0.1 8,-0.1 -0.558 26.6-168.0 -90.2 150.2 -26.4 22.1 -38.9 4 9 A V E -A 12 0A 0 8,-2.2 8,-2.5 -2,-0.2 4,-0.1 -0.968 16.4-171.5-130.2 155.4 -27.2 24.4 -35.9 5 10 A V S > S+ 0 0 46 -2,-0.3 4,-1.4 6,-0.2 3,-0.1 0.278 71.7 84.7-113.3 -1.0 -30.6 25.1 -34.4 6 11 A T T 4 S+ 0 0 0 1,-0.2 99,-0.1 2,-0.2 5,-0.1 0.782 75.6 64.1 -83.7 -21.0 -29.4 27.8 -32.1 7 12 A A T 4 S- 0 0 0 3,-0.2 -1,-0.2 1,-0.2 4,-0.1 0.893 131.5 -4.0 -69.4 -43.5 -29.5 30.9 -34.4 8 13 A N T 4 S- 0 0 13 2,-0.4 -1,-0.2 -3,-0.1 -2,-0.2 0.179 102.8 -99.4-137.6 17.8 -33.2 30.9 -35.0 9 14 A R S < S+ 0 0 15 -4,-1.4 2,-0.3 1,-0.2 -3,-0.1 0.121 97.3 83.8 84.6 -12.7 -34.4 27.8 -33.2 10 15 A F S S- 0 0 16 -6,-0.1 -2,-0.4 250,-0.1 2,-0.3 -0.755 89.6 -82.2-119.6 162.5 -34.6 25.7 -36.3 11 16 A E + 0 0 116 -2,-0.3 -6,-0.2 -6,-0.1 -8,-0.0 -0.455 56.3 149.4 -63.1 128.9 -32.1 23.7 -38.3 12 17 A Q E -A 4 0A 15 -8,-2.5 -8,-2.2 -2,-0.3 -6,-0.1 -0.995 50.6 -94.9-150.6 158.5 -29.9 25.5 -40.7 13 18 A P E > -A 3 0A 52 0, 0.0 3,-1.7 0, 0.0 4,-0.3 -0.441 33.8-127.2 -70.9 143.8 -26.4 25.1 -42.1 14 19 A R G > S+ 0 0 77 -12,-2.3 3,-1.1 1,-0.3 -11,-0.1 0.740 104.2 69.0 -66.7 -17.0 -23.9 27.1 -40.2 15 20 A S G 3 S+ 0 0 51 1,-0.2 -1,-0.3 -13,-0.2 -12,-0.1 0.706 98.8 54.4 -68.0 -18.8 -22.6 28.8 -43.4 16 21 A T G < S+ 0 0 15 -3,-1.7 2,-0.6 287,-0.0 -1,-0.2 0.479 87.5 85.0 -94.8 -2.8 -25.9 30.6 -43.6 17 22 A V < - 0 0 2 -3,-1.1 4,-0.1 -4,-0.3 286,-0.0 -0.909 65.5-161.7 -92.1 125.2 -25.7 32.0 -40.1 18 23 A L + 0 0 0 -2,-0.6 -1,-0.1 2,-0.1 315,-0.1 0.707 65.4 82.8 -83.4 -21.8 -23.8 35.2 -40.4 19 24 A A S S- 0 0 10 1,-0.1 2,-0.1 313,-0.1 88,-0.1 -0.447 100.8 -86.6 -77.6 153.0 -22.8 35.7 -36.8 20 25 A P - 0 0 3 0, 0.0 86,-2.4 0, 0.0 2,-0.4 -0.459 53.1-167.7 -71.5 142.3 -19.7 33.7 -35.7 21 26 A T E -B 105 0B 18 84,-0.2 2,-0.4 -2,-0.1 84,-0.2 -0.975 16.9-169.6-140.5 133.1 -20.6 30.2 -34.7 22 27 A T E -B 104 0B 21 82,-2.8 82,-2.7 -2,-0.4 2,-0.4 -0.983 6.2-164.3-125.8 137.1 -18.8 27.3 -32.9 23 28 A V E -B 103 0B 23 -2,-0.4 2,-0.4 80,-0.2 80,-0.2 -0.994 2.5-170.9-125.8 128.1 -20.1 23.7 -32.6 24 29 A V E -B 102 0B 1 78,-2.4 78,-2.9 -2,-0.4 2,-0.2 -0.980 11.1-163.3-111.4 126.7 -18.7 21.2 -30.1 25 30 A T E > -B 101 0B 36 -2,-0.4 4,-2.0 76,-0.2 3,-0.4 -0.630 34.9-105.1-103.5 172.2 -19.9 17.6 -30.4 26 31 A R H > S+ 0 0 44 74,-1.0 4,-2.6 1,-0.3 5,-0.2 0.852 120.3 62.2 -66.0 -29.5 -19.6 14.7 -27.9 27 32 A Q H > S+ 0 0 115 1,-0.2 4,-2.0 2,-0.2 -1,-0.3 0.922 104.5 47.7 -64.2 -39.7 -16.9 13.3 -30.0 28 33 A D H > S+ 0 0 48 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.913 110.5 51.4 -63.0 -45.5 -14.8 16.4 -29.2 29 34 A I H X>S+ 0 0 1 -4,-2.0 4,-1.5 1,-0.2 5,-1.0 0.897 109.3 49.7 -62.7 -42.1 -15.6 16.3 -25.5 30 35 A D H <5S+ 0 0 42 -4,-2.6 -1,-0.2 2,-0.2 -2,-0.2 0.921 112.9 46.8 -61.9 -39.0 -14.5 12.6 -25.2 31 36 A R H <5S+ 0 0 43 -4,-2.0 -2,-0.2 -5,-0.2 -1,-0.2 0.919 114.2 46.8 -71.0 -40.3 -11.2 13.4 -27.0 32 37 A W H <5S- 0 0 26 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.772 99.0-144.1 -66.6 -22.3 -10.6 16.5 -24.8 33 38 A Q T <5 - 0 0 13 -4,-1.5 -3,-0.2 -5,-0.2 -4,-0.1 0.794 27.9-176.6 57.0 32.5 -11.5 14.4 -21.8 34 39 A S < - 0 0 12 -5,-1.0 -1,-0.2 1,-0.1 -2,-0.1 -0.397 20.4-167.1 -57.0 131.9 -13.2 17.4 -20.2 35 40 A T S S+ 0 0 63 -3,-0.1 2,-0.3 -2,-0.1 61,-0.3 0.214 71.5 31.5-106.4 11.1 -14.5 16.7 -16.7 36 41 A S S > S- 0 0 26 1,-0.1 4,-0.9 60,-0.1 56,-0.1 -0.992 79.3-114.2-155.0 166.1 -16.6 19.9 -16.6 37 42 A V H >> S+ 0 0 1 57,-0.5 4,-2.7 54,-0.4 3,-0.9 0.922 112.1 60.1 -65.6 -44.8 -18.5 22.3 -18.8 38 43 A N H 3> S+ 0 0 6 1,-0.3 4,-3.2 2,-0.2 5,-0.2 0.888 100.9 55.0 -51.4 -40.2 -16.1 25.1 -18.2 39 44 A D H 34 S+ 0 0 28 2,-0.2 4,-0.3 1,-0.2 -1,-0.3 0.805 109.6 47.4 -66.5 -28.8 -13.2 23.1 -19.7 40 45 A V H X< S+ 0 0 1 -3,-0.9 3,-1.3 -4,-0.9 4,-0.2 0.941 117.5 41.9 -73.5 -49.8 -15.2 22.6 -22.8 41 46 A L H >< S+ 0 0 2 -4,-2.7 3,-2.1 1,-0.3 -2,-0.2 0.860 100.7 66.2 -68.3 -37.2 -16.1 26.3 -23.0 42 47 A R T 3< S+ 0 0 36 -4,-3.2 -1,-0.3 1,-0.3 -3,-0.1 0.705 95.7 64.9 -60.3 -11.7 -12.8 27.9 -22.1 43 48 A R T < S+ 0 0 25 -3,-1.3 -1,-0.3 -4,-0.3 -2,-0.2 0.623 89.1 84.4 -86.1 -12.4 -11.5 26.4 -25.4 44 49 A L S X S- 0 0 10 -3,-2.1 3,-1.6 -4,-0.2 394,-0.0 -0.452 88.6 -77.9-101.3 162.2 -13.7 28.4 -27.6 45 50 A P T 3 S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 3,-0.1 -0.274 108.6 4.7 -60.6 129.5 -13.5 31.9 -29.2 46 51 A G T 3 S+ 0 0 4 1,-0.2 18,-2.6 17,-0.1 2,-0.6 0.452 93.2 131.6 84.0 2.5 -14.3 34.9 -27.0 47 52 A V E < +F 63 0C 2 -3,-1.6 2,-0.5 16,-0.2 -1,-0.2 -0.813 28.2 175.8 -96.8 125.3 -14.7 32.9 -23.9 48 53 A D E -F 62 0C 8 14,-1.6 14,-2.6 -2,-0.6 2,-0.4 -0.967 11.3-172.3-124.4 109.5 -13.0 34.1 -20.6 49 54 A I E -F 61 0C 22 -2,-0.5 2,-0.3 12,-0.2 12,-0.2 -0.871 4.4-169.0-106.5 130.3 -13.9 31.9 -17.6 50 55 A T E -F 60 0C 4 10,-1.9 10,-2.1 -2,-0.4 2,-0.3 -0.903 7.7-172.7-115.3 154.0 -12.8 32.8 -14.1 51 56 A Q E -F 59 0C 29 -2,-0.3 2,-2.3 8,-0.2 482,-0.4 -0.987 35.0-127.1-152.2 134.2 -13.2 30.4 -11.2 52 57 A N S S- 0 0 41 6,-2.4 2,-0.4 -2,-0.3 6,-0.2 -0.167 86.5 -54.7 -74.2 49.0 -12.8 30.5 -7.4 53 58 A G S S- 0 0 11 -2,-2.3 487,-0.2 484,-0.3 486,-0.1 -0.924 96.1 -17.1 119.6-144.7 -10.4 27.4 -7.6 54 59 A G S > S- 0 0 37 -2,-0.4 3,-1.8 1,-0.2 -2,-0.1 -0.122 97.6 -25.8 -87.2-168.7 -11.0 24.0 -9.2 55 60 A S T 3 S+ 0 0 49 1,-0.2 -1,-0.2 -4,-0.1 3,-0.1 0.024 125.5 19.7 -40.8 130.3 -14.1 22.2 -10.3 56 61 A G T 3 S+ 0 0 3 1,-0.4 -1,-0.2 36,-0.2 3,-0.1 0.053 90.8 122.5 93.3 -23.3 -17.4 23.1 -8.6 57 62 A Q S < S- 0 0 62 -3,-1.8 -1,-0.4 1,-0.1 -4,-0.1 -0.398 78.9 -81.6 -71.4 149.5 -16.2 26.4 -7.3 58 63 A L - 0 0 94 -6,-0.2 -6,-2.4 -7,-0.1 2,-0.3 -0.120 57.9-174.3 -51.6 140.4 -18.3 29.5 -8.4 59 64 A S E -F 51 0C 6 -8,-0.2 2,-0.4 -3,-0.1 -8,-0.2 -0.935 18.3-147.6-138.9 162.5 -17.4 30.7 -11.8 60 65 A S E -F 50 0C 25 -10,-2.1 -10,-1.9 -2,-0.3 2,-0.5 -0.963 8.4-146.7-130.8 149.1 -18.2 33.5 -14.2 61 66 A I E -F 49 0C 1 28,-0.4 2,-0.7 -2,-0.4 9,-0.3 -0.973 10.1-171.6-120.2 120.0 -18.3 33.5 -18.0 62 67 A F E -F 48 0C 1 -14,-2.6 -14,-1.6 -2,-0.5 2,-0.6 -0.917 6.4-167.0-115.5 100.8 -17.3 36.7 -19.8 63 68 A I E > S-F 47 0C 1 -2,-0.7 3,-2.0 4,-0.3 -16,-0.2 -0.822 74.0 -16.6 -86.6 119.4 -18.1 36.4 -23.5 64 69 A R T 3 S- 0 0 2 -18,-2.6 -1,-0.2 -2,-0.6 -17,-0.1 0.843 126.0 -56.2 58.3 37.6 -16.4 39.1 -25.6 65 70 A G T 3 S+ 0 0 4 -3,-0.4 -1,-0.3 -19,-0.3 3,-0.1 0.353 102.5 135.6 80.0 -3.2 -15.6 41.3 -22.6 66 71 A T < - 0 0 2 -3,-2.0 -1,-0.2 1,-0.2 -3,-0.1 -0.270 61.8 -82.7 -79.3 162.1 -19.2 41.5 -21.4 67 72 A N > - 0 0 42 -5,-0.1 3,-2.4 1,-0.1 -4,-0.3 -0.133 41.7-103.4 -59.1 161.4 -20.3 41.1 -17.8 68 73 A A G > S+ 0 0 11 1,-0.3 3,-0.6 2,-0.1 21,-0.5 0.835 122.3 52.1 -51.9 -38.9 -20.9 37.7 -16.3 69 74 A S G 3 S+ 0 0 25 1,-0.2 -1,-0.3 19,-0.2 -2,-0.1 0.306 90.0 80.7 -86.7 14.1 -24.6 38.2 -16.6 70 75 A H G < S+ 0 0 2 -3,-2.4 49,-3.0 -9,-0.3 48,-1.0 0.068 72.1 86.0-114.3 22.0 -24.6 39.1 -20.3 71 76 A V E < S-c 120 0B 2 -3,-0.6 2,-0.7 47,-0.2 18,-0.4 -0.969 70.0-139.5-112.0 138.3 -24.3 35.6 -21.7 72 77 A L E -c 121 0B 0 48,-2.0 50,-2.8 -2,-0.4 2,-0.6 -0.865 16.3-164.9 -93.7 120.8 -27.4 33.6 -22.4 73 78 A V E -c 122 0B 4 -2,-0.7 7,-2.9 48,-0.2 2,-0.4 -0.904 8.8-172.8-107.4 121.6 -27.0 30.0 -21.4 74 79 A L E -cD 123 79B 4 48,-3.1 50,-3.1 -2,-0.6 2,-0.6 -0.913 19.0-152.5-105.7 148.1 -29.6 27.7 -22.7 75 80 A I E > S-cD 124 78B 7 3,-3.2 3,-2.1 -2,-0.4 50,-0.2 -0.973 89.8 -22.6-112.7 115.9 -30.2 24.0 -22.0 76 81 A D T 3 S- 0 0 20 48,-2.9 -1,-0.2 -2,-0.6 49,-0.1 0.898 133.1 -47.5 47.6 43.2 -31.9 22.4 -25.1 77 82 A G T 3 S+ 0 0 16 1,-0.2 2,-0.5 47,-0.2 -1,-0.3 0.527 118.0 112.2 81.1 7.2 -33.0 25.9 -25.9 78 83 A V E < S-D 75 0B 17 -3,-2.1 -3,-3.2 177,-0.0 -1,-0.2 -0.967 77.8 -99.0-120.9 128.8 -34.3 26.9 -22.5 79 84 A R E -D 74 0B 39 -2,-0.5 -5,-0.2 -5,-0.3 2,-0.2 -0.113 49.5-102.6 -38.6 118.9 -32.7 29.5 -20.2 80 85 A L > - 0 0 1 -7,-2.9 3,-1.1 1,-0.1 4,-0.2 -0.375 25.3-147.5 -52.7 121.8 -30.6 27.7 -17.6 81 86 A N G > S+ 0 0 7 1,-0.2 3,-3.2 2,-0.2 4,-0.4 0.892 91.6 67.9 -64.3 -46.0 -32.4 27.6 -14.3 82 87 A L G 3 S+ 0 0 34 1,-0.3 4,-0.5 2,-0.1 3,-0.3 0.754 99.2 56.1 -36.7 -32.9 -29.2 27.8 -12.1 83 88 A A G <> S+ 0 0 10 -3,-1.1 4,-1.9 1,-0.2 -1,-0.3 0.555 86.0 85.4 -81.5 -6.1 -28.9 31.4 -13.4 84 89 A G T <4 S+ 0 0 13 -3,-3.2 272,-0.3 1,-0.2 -1,-0.2 0.827 89.1 42.0 -73.7 -36.2 -32.4 32.4 -12.3 85 90 A V T 4 S+ 0 0 24 -4,-0.4 271,-0.4 -3,-0.3 272,-0.4 0.928 125.9 31.8 -72.3 -48.1 -31.8 33.5 -8.7 86 91 A S T 4 S- 0 0 65 -4,-0.5 -2,-0.2 2,-0.2 -1,-0.1 0.669 97.1-130.9 -87.0 -17.3 -28.5 35.4 -9.3 87 92 A G S < S+ 0 0 9 -4,-1.9 2,-0.3 1,-0.1 -3,-0.1 0.581 79.8 90.9 73.6 10.8 -29.3 36.7 -12.8 88 93 A S S S- 0 0 26 -5,-0.3 2,-0.2 -6,-0.2 -19,-0.2 -0.995 79.2-115.6-140.8 129.7 -25.8 35.4 -14.1 89 94 A A + 0 0 5 -21,-0.5 -28,-0.4 -18,-0.4 2,-0.4 -0.461 29.4 177.6 -73.2 129.1 -25.0 32.0 -15.6 90 95 A D + 0 0 26 -2,-0.2 3,-0.5 -30,-0.1 4,-0.1 -0.937 6.6 179.6-131.4 109.3 -22.6 29.7 -13.7 91 96 A L > + 0 0 1 -2,-0.4 3,-0.9 1,-0.2 -54,-0.4 0.340 55.0 102.2 -94.5 8.6 -22.1 26.2 -15.3 92 97 A S T 3 S+ 0 0 8 1,-0.3 -1,-0.2 -55,-0.1 -36,-0.2 0.792 86.7 44.1 -65.9 -27.7 -19.6 24.8 -12.8 93 98 A Q T 3 S+ 0 0 4 -3,-0.5 -1,-0.3 2,-0.1 -2,-0.1 0.598 88.9 105.1 -87.5 -11.6 -22.4 22.8 -11.2 94 99 A F S < S- 0 0 6 -3,-0.9 -57,-0.5 -4,-0.1 2,-0.4 -0.487 80.4-113.3 -75.9 129.9 -23.9 21.5 -14.5 95 100 A P > - 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