==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TRANSPORT PROTEIN 29-APR-06 2GUF . COMPND 2 MOLECULE: VITAMIN B12 TRANSPORTER BTUB; . SOURCE 2 ORGANISM_SCIENTIFIC: ESCHERICHIA COLI; . AUTHOR M.CAFFREY,V.CHEREZOV,E.YAMASHITA,W.A.CRAMER . 551 5 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 24220.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 435 78.9 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 . 314 57.0 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 . 5 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 11 2.0 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 . 48 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), 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 . 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 2 1 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 3 0 1 2 1 3 2 2 2 0 4 2 3 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 1 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 1 A Q 0 0 45 0, 0.0 2,-1.0 0, 0.0 28,-0.2 0.000 360.0 360.0 360.0 168.0 14.6 -1.4 33.3 2 2 A D + 0 0 41 26,-1.4 26,-0.5 1,-0.2 5,-0.0 -0.627 360.0 161.9 -78.1 103.9 13.2 1.1 35.8 3 3 A T + 0 0 33 -2,-1.0 -1,-0.2 24,-0.1 434,-0.1 0.350 25.3 124.0-111.3 2.1 9.7 -0.2 36.5 4 4 A S > - 0 0 64 1,-0.1 3,-0.7 2,-0.0 15,-0.2 -0.417 57.7-142.5 -59.6 132.6 8.8 1.7 39.8 5 5 A P T 3 S+ 0 0 66 0, 0.0 15,-2.6 0, 0.0 16,-0.2 0.720 102.2 60.3 -66.9 -18.8 5.6 3.8 39.6 6 6 A D T 3 S+ 0 0 126 13,-0.2 -2,-0.0 12,-0.2 -3,-0.0 0.651 75.9 116.2 -85.3 -15.8 7.4 6.3 41.8 7 7 A T < - 0 0 24 -3,-0.7 12,-2.9 11,-0.1 2,-0.3 -0.244 67.4-122.3 -57.8 136.9 10.3 6.9 39.4 8 8 A L E -A 18 0A 76 10,-0.2 2,-0.3 11,-0.1 -1,-0.1 -0.651 29.1-174.7 -82.6 135.5 10.4 10.5 38.1 9 9 A V E -A 17 0A 0 8,-3.4 8,-1.6 -2,-0.3 6,-0.0 -0.946 17.7-169.6-120.7 156.0 10.2 11.2 34.4 10 10 A V S > S+ 0 0 43 -2,-0.3 4,-1.3 6,-0.2 3,-0.3 0.512 71.8 81.5-109.3 -5.1 10.5 14.6 32.7 11 11 A T T 4 S+ 0 0 0 1,-0.2 94,-0.1 2,-0.2 5,-0.1 0.713 77.7 64.6 -87.2 -19.3 9.4 13.6 29.2 12 12 A A T 4 S- 0 0 1 3,-0.2 -1,-0.2 1,-0.2 -2,-0.1 0.930 131.3 -3.8 -69.3 -44.7 5.6 13.7 29.6 13 13 A N T 4 S- 0 0 12 2,-0.5 -2,-0.2 -3,-0.3 -1,-0.2 0.205 101.9-101.5-134.1 17.6 5.3 17.5 30.2 14 14 A R S < S+ 0 0 17 -4,-1.3 2,-0.3 1,-0.2 -3,-0.2 0.189 97.7 84.7 77.8 -15.4 8.9 18.6 30.4 15 15 A F S S- 0 0 13 255,-0.1 -2,-0.5 1,-0.1 -3,-0.2 -0.780 91.1 -84.2-117.1 164.6 8.9 18.7 34.2 16 16 A E + 0 0 115 -2,-0.3 -6,-0.2 -3,-0.1 -8,-0.1 -0.415 56.5 150.6 -69.6 136.3 9.5 16.0 36.8 17 17 A Q E -A 9 0A 9 -8,-1.6 -8,-3.4 -2,-0.1 2,-0.1 -0.944 51.2 -90.3-153.7 155.3 6.6 13.9 37.8 18 18 A P E > -A 8 0A 44 0, 0.0 3,-2.2 0, 0.0 4,-0.4 -0.440 32.9-126.2 -66.4 140.6 6.1 10.4 39.0 19 19 A R G > S+ 0 0 34 -12,-2.9 3,-1.7 1,-0.3 -13,-0.2 0.821 109.0 67.9 -54.6 -33.5 5.7 7.9 36.2 20 20 A S G 3 S+ 0 0 42 -15,-2.6 -1,-0.3 1,-0.3 -14,-0.1 0.676 97.3 52.8 -62.3 -21.2 2.5 6.8 38.0 21 21 A T G < S+ 0 0 14 -3,-2.2 2,-0.7 -16,-0.2 -1,-0.3 0.469 88.2 89.7 -93.9 -6.8 0.9 10.2 37.2 22 22 A V < - 0 0 5 -3,-1.7 4,-0.1 -4,-0.4 291,-0.0 -0.853 62.6-164.6 -86.8 119.5 1.7 9.9 33.5 23 23 A L + 0 0 3 -2,-0.7 -1,-0.2 2,-0.1 3,-0.1 0.808 64.1 82.0 -81.0 -28.1 -1.3 8.2 32.1 24 24 A A S S- 0 0 12 1,-0.1 2,-0.1 -3,-0.1 83,-0.1 -0.368 100.8 -86.2 -68.3 154.3 0.4 7.2 28.7 25 25 A P - 0 0 5 0, 0.0 81,-2.5 0, 0.0 2,-0.4 -0.469 54.0-169.9 -66.5 133.0 2.6 4.0 28.7 26 26 A T E -B 105 0B 16 79,-0.2 2,-0.4 -2,-0.1 79,-0.2 -0.959 15.8-168.7-127.3 143.7 6.1 4.9 29.8 27 27 A T E -B 104 0B 2 77,-2.7 77,-2.9 -2,-0.4 2,-0.5 -0.993 6.3-162.6-126.4 140.9 9.3 3.0 29.7 28 28 A V E -B 103 0B 0 -26,-0.5 -26,-1.4 -2,-0.4 2,-0.4 -0.992 2.9-169.8-123.5 128.2 12.5 4.2 31.5 29 29 A V E -B 102 0B 1 73,-2.6 73,-2.2 -2,-0.5 2,-0.2 -0.950 10.8-159.8-110.6 138.0 15.9 2.7 30.6 30 30 A T E > -B 101 0B 24 -2,-0.4 4,-2.3 71,-0.2 71,-0.2 -0.687 34.4-106.6-110.8 167.0 18.8 3.6 32.9 31 31 A R H > S+ 0 0 38 69,-1.0 4,-3.0 -2,-0.2 5,-0.2 0.868 121.7 60.2 -59.0 -34.7 22.6 3.5 32.3 32 32 A Q H > S+ 0 0 134 2,-0.2 4,-2.6 1,-0.2 -1,-0.2 0.935 105.5 47.0 -54.0 -46.9 22.6 0.4 34.6 33 33 A D H > S+ 0 0 7 1,-0.2 4,-3.0 2,-0.2 5,-0.3 0.948 113.3 48.2 -59.6 -51.5 20.2 -1.3 32.1 34 34 A I H X>S+ 0 0 2 -4,-2.3 4,-1.6 1,-0.2 5,-1.4 0.916 112.1 49.2 -56.8 -45.8 22.4 -0.3 29.2 35 35 A D H <5S+ 0 0 27 -4,-3.0 -1,-0.2 1,-0.2 -2,-0.2 0.868 114.2 44.5 -63.0 -42.5 25.5 -1.4 30.9 36 36 A R H <5S+ 0 0 35 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.889 115.0 47.1 -68.9 -44.2 24.1 -4.8 31.8 37 37 A W H <5S- 0 0 8 -4,-3.0 -2,-0.2 -5,-0.2 -1,-0.2 0.741 101.3-142.1 -66.6 -23.6 22.5 -5.3 28.3 38 38 A Q T <5 - 0 0 14 -4,-1.6 -3,-0.2 -5,-0.3 -4,-0.1 0.819 26.7-170.8 61.7 40.1 25.9 -4.2 26.9 39 39 A S < - 0 0 10 -5,-1.4 -1,-0.2 -6,-0.2 3,-0.1 -0.294 20.8-170.3 -66.8 140.4 24.2 -2.4 24.1 40 40 A T S S+ 0 0 59 1,-0.0 56,-0.3 55,-0.0 2,-0.3 0.331 70.8 28.4-111.4 2.7 26.6 -1.0 21.4 41 41 A S S S- 0 0 37 55,-0.1 4,-0.5 54,-0.1 51,-0.1 -0.955 80.5-111.7-155.3 166.1 24.0 1.1 19.6 42 42 A V S >> S+ 0 0 5 52,-0.4 4,-2.8 -2,-0.3 3,-1.0 0.816 116.3 62.8 -73.5 -33.0 20.8 3.0 20.3 43 43 A N H 3> S+ 0 0 5 1,-0.3 4,-2.7 2,-0.2 -1,-0.2 0.898 95.5 57.8 -58.2 -39.8 18.9 0.4 18.3 44 44 A D H 34 S+ 0 0 29 1,-0.2 -1,-0.3 2,-0.2 4,-0.2 0.753 110.8 43.8 -62.8 -23.8 19.9 -2.3 20.7 45 45 A V H X4 S+ 0 0 0 -3,-1.0 3,-1.3 -4,-0.5 -2,-0.2 0.900 116.1 45.4 -80.2 -51.6 18.2 -0.3 23.5 46 46 A L H >< S+ 0 0 8 -4,-2.8 3,-2.5 1,-0.3 6,-0.2 0.875 100.9 66.2 -60.0 -41.7 15.1 0.6 21.5 47 47 A R T 3< S+ 0 0 24 -4,-2.7 -1,-0.3 1,-0.3 7,-0.2 0.718 98.5 58.3 -54.3 -23.0 14.6 -3.0 20.1 48 48 A R T < S+ 0 0 22 -3,-1.3 -1,-0.3 -4,-0.2 -2,-0.2 0.497 91.6 86.9 -85.1 -7.4 13.9 -4.0 23.7 49 49 A L S X S- 0 0 0 -3,-2.5 3,-1.7 1,-0.2 399,-0.1 -0.550 88.5 -74.8-108.3 159.9 11.0 -1.8 24.4 50 50 A P T 3 S+ 0 0 5 0, 0.0 -1,-0.2 0, 0.0 3,-0.1 -0.139 110.7 5.6 -54.5 137.5 7.3 -2.0 23.9 51 51 A G T 3 S+ 0 0 0 1,-0.2 13,-2.0 419,-0.1 2,-0.5 0.285 92.6 127.9 83.4 -9.6 6.0 -1.5 20.4 52 52 A V E < -F 63 0C 2 -3,-1.7 2,-0.6 -6,-0.2 11,-0.2 -0.726 33.4-176.2 -96.8 127.2 9.4 -1.4 18.7 53 53 A D E +F 62 0C 1 9,-2.8 9,-2.8 -2,-0.5 2,-0.4 -0.968 13.9 170.4-125.4 104.9 10.1 -3.7 15.7 54 54 A I E +F 61 0C 10 -2,-0.6 2,-0.4 7,-0.2 7,-0.2 -0.988 11.0 176.6-123.1 127.7 13.7 -3.3 14.5 55 55 A T E F 60 0C 41 5,-2.0 5,-2.8 -2,-0.4 -2,-0.0 -1.000 360.0 360.0-125.9 129.0 15.4 -5.5 12.0 56 56 A Q 0 0 125 -2,-0.4 3,-0.2 3,-0.2 -2,-0.0 -0.943 360.0 360.0-105.5 360.0 19.0 -4.7 10.8 57 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 58 63 A L 0 0 171 0, 0.0 2,-0.3 0, 0.0 31,-0.0 0.000 360.0 360.0 360.0 113.7 20.9 -0.1 7.8 59 64 A S - 0 0 38 -3,-0.2 2,-0.6 2,-0.0 -3,-0.2 -0.990 360.0-139.2-157.7 143.0 17.7 -1.0 9.7 60 65 A S E -F 55 0C 40 -5,-2.8 -5,-2.0 -2,-0.3 2,-0.4 -0.935 30.0-173.7-107.2 119.1 13.9 -1.1 9.2 61 66 A I E +F 54 0C 20 -2,-0.6 7,-1.3 -7,-0.2 2,-0.4 -0.963 12.9 175.1-122.7 128.6 12.1 0.3 12.3 62 67 A F E -FG 53 67C 3 -9,-2.8 -9,-2.8 -2,-0.4 2,-0.5 -0.997 7.8-169.1-128.8 135.6 8.4 0.3 13.0 63 68 A I E > S-FG 52 66C 7 3,-2.9 3,-1.5 -2,-0.4 -11,-0.2 -0.992 79.3 -15.2-128.7 117.6 7.0 1.5 16.3 64 69 A R T 3 S- 0 0 6 -13,-2.0 -1,-0.1 -2,-0.5 -12,-0.1 0.808 131.7 -51.6 52.2 37.2 3.3 0.9 16.9 65 70 A G T 3 S+ 0 0 1 -14,-0.4 2,-0.3 1,-0.3 -1,-0.3 0.410 119.8 89.6 91.0 -3.7 2.9 0.2 13.2 66 71 A T E < S-G 63 0C 0 -3,-1.5 -3,-2.9 1,-0.1 -1,-0.3 -0.870 84.1 -89.3-121.2 162.0 4.5 3.3 11.7 67 72 A N E > -G 62 0C 23 345,-0.3 3,-2.4 -2,-0.3 -5,-0.2 -0.170 45.7-100.6 -69.8 164.6 8.0 4.0 10.8 68 73 A A G > S+ 0 0 15 -7,-1.3 3,-1.9 1,-0.3 -1,-0.1 0.660 113.9 76.7 -61.1 -17.7 10.3 5.4 13.4 69 74 A S G 3 S+ 0 0 10 1,-0.3 -1,-0.3 -8,-0.2 49,-0.1 0.651 86.7 65.6 -67.8 -11.5 10.0 9.0 12.0 70 75 A H G < S+ 0 0 0 -3,-2.4 49,-3.5 47,-0.1 48,-1.3 0.350 90.5 73.9 -94.4 6.0 6.6 9.0 13.7 71 76 A V E < S-c 120 0B 5 -3,-1.9 2,-0.6 48,-0.2 50,-0.2 -0.969 86.5-130.6-116.9 127.5 8.3 8.8 17.1 72 77 A L E -c 121 0B 4 48,-2.5 50,-3.1 -2,-0.5 2,-0.4 -0.692 16.4-155.1 -88.4 127.9 9.9 11.9 18.2 73 78 A V E -c 122 0B 9 -2,-0.6 7,-2.7 48,-0.2 2,-0.4 -0.814 14.1-178.1 -98.5 125.4 13.5 11.6 19.4 74 79 A L E -cD 123 79B 3 48,-2.6 50,-2.6 -2,-0.4 2,-0.5 -0.905 21.2-147.7-117.0 152.0 14.8 14.3 21.8 75 80 A I E > S-cD 124 78B 7 3,-3.2 3,-2.5 -2,-0.4 50,-0.2 -0.998 90.0 -19.8-116.9 116.6 18.3 14.6 23.3 76 81 A D T 3 S- 0 0 22 48,-2.5 -1,-0.1 -2,-0.5 49,-0.1 0.853 131.0 -48.6 52.8 47.2 17.8 16.1 26.7 77 82 A G T 3 S+ 0 0 18 1,-0.2 2,-0.4 47,-0.1 -1,-0.3 0.365 118.5 108.0 80.1 -2.1 14.4 17.4 25.9 78 83 A V E < S-D 75 0B 5 -3,-2.5 -3,-3.2 1,-0.1 -1,-0.2 -0.926 78.8-101.4-116.0 128.7 15.5 19.0 22.6 79 84 A R E -D 74 0B 29 -2,-0.4 2,-0.6 -5,-0.3 -5,-0.3 -0.061 32.2-130.6 -42.6 128.8 14.6 17.6 19.2 80 85 A L - 0 0 26 -7,-2.7 2,-1.1 1,-0.1 -7,-0.2 -0.814 29.2-110.5 -84.5 128.3 17.4 15.7 17.6 81 86 A N + 0 0 24 -2,-0.6 3,-0.2 1,-0.2 -1,-0.1 -0.468 55.7 152.8 -58.4 101.4 17.9 16.9 14.0 82 87 A L + 0 0 17 -2,-1.1 -1,-0.2 1,-0.1 8,-0.1 -0.139 39.8 106.7-120.4 35.5 16.7 13.9 11.9 83 88 A A + 0 0 2 4,-0.1 284,-1.3 284,-0.1 -1,-0.1 0.141 51.2 119.9 -97.2 5.1 15.7 16.0 9.0 84 89 A G S > S- 0 0 8 3,-0.3 3,-2.4 -3,-0.2 283,-0.1 -0.115 87.3 -87.5 -60.4 169.2 18.6 14.8 6.9 85 90 A V T 3 S+ 0 0 37 1,-0.3 288,-0.3 282,-0.1 286,-0.1 0.884 130.6 47.2 -46.2 -48.9 18.4 13.0 3.6 86 91 A S T > S- 0 0 39 1,-0.2 3,-1.8 2,-0.1 -1,-0.3 0.361 94.9-159.1 -78.0 2.7 18.1 9.6 5.5 87 92 A G G X - 0 0 2 -3,-2.4 3,-1.9 1,-0.3 -3,-0.3 -0.173 67.2 -5.6 56.6-140.4 15.5 10.9 7.9 88 93 A S G > S+ 0 0 22 1,-0.3 3,-2.2 2,-0.2 -1,-0.3 0.688 115.9 84.6 -69.7 -9.1 15.2 8.9 11.1 89 94 A A G X S+ 0 0 54 -3,-1.8 3,-1.4 1,-0.3 -1,-0.3 0.752 77.8 71.8 -58.5 -21.1 17.7 6.3 9.9 90 95 A D G X> S+ 0 0 24 -3,-1.9 3,-2.8 1,-0.3 4,-0.6 0.633 71.1 87.2 -73.3 -8.8 20.3 8.8 11.2 91 96 A L G X4 S+ 0 0 8 -3,-2.2 3,-1.4 1,-0.3 -1,-0.3 0.853 79.9 63.4 -54.7 -33.4 19.4 7.9 14.7 92 97 A S G <4 S+ 0 0 42 -3,-1.4 -1,-0.3 1,-0.3 -2,-0.2 0.552 91.0 65.3 -72.2 -6.2 21.8 5.0 14.4 93 98 A Q G <4 S+ 0 0 7 -3,-2.8 -1,-0.3 2,-0.1 -2,-0.2 0.715 79.6 100.4 -82.2 -21.1 24.6 7.6 14.0 94 99 A F S << S- 0 0 6 -3,-1.4 -52,-0.4 -4,-0.6 2,-0.2 -0.492 82.6-113.2 -72.2 128.0 24.0 8.8 17.6 95 100 A P > - 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