==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=24-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 09-JUN-04 1TKQ . COMPND 2 MOLECULE: MINI-GRAMICIDIN A; . SOURCE 2 SYNTHETIC: YES; . AUTHOR X.XIE,L.AL-MOMANI,D.BOCKELMANN,C.GRIESINGER,U.KOERT . 26 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2935.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 26100.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 46.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 15.4 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 8 30.8 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 . 0 0.0 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 . 8 30.8 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+3), 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 . 0 0.0 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 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 1 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 5 A A 0 0 56 0, 0.0 16,-1.6 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 95.4 1.8 -4.5 1.2 2 6 A X E -aB 8 16A 59 5,-3.3 7,-2.5 14,-0.2 2,-0.4 -0.747 360.0 -3.1 144.4 -89.6 0.1 -4.8 -2.2 3 7 A V E S+aB 9 15A 66 12,-1.9 12,-3.5 -2,-0.3 2,-0.3 -0.972 109.6 41.1-135.7 124.2 1.1 -2.0 -4.8 4 8 A X E S-aB 10 14A 67 5,-2.9 7,-3.3 -2,-0.4 2,-0.4 -0.975 104.7 -15.7 146.6-134.1 3.4 0.9 -3.9 5 9 A W S S+ 0 0 172 8,-2.7 2,-0.5 -2,-0.3 -2,-0.1 -0.901 115.4 32.0-108.5 145.6 6.7 0.8 -1.7 6 10 A X S S- 0 0 129 5,-3.3 2,-0.3 -2,-0.4 -2,-0.0 -0.948 112.1 -12.0 113.7-108.0 7.4 -2.3 0.5 7 11 A W S S+ 0 0 203 -2,-0.5 -5,-3.3 2,-0.1 2,-0.6 -0.924 103.3 38.7-141.0 163.2 6.0 -5.5 -1.0 8 12 A X E S-a 2 0A 120 -2,-0.3 2,-0.3 -7,-0.2 -5,-0.2 -0.965 112.9 -12.9 101.2-115.2 3.7 -6.9 -3.7 9 13 A W E S+a 3 0A 192 -7,-2.5 -5,-2.9 -2,-0.6 2,-0.6 -0.830 114.5 34.4-123.3 163.6 4.4 -4.6 -6.7 10 14 A X E a 4 0A 140 -2,-0.3 -5,-0.2 -7,-0.2 -2,-0.1 -0.924 360.0 360.0 96.9-122.3 6.1 -1.3 -7.3 11 15 A W 0 0 204 -7,-3.3 -5,-3.3 -2,-0.6 -1,-0.1 -0.520 360.0 360.0-118.1 360.0 9.1 -1.1 -4.9 12 !* 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 13 1 B V 0 0 100 0, 0.0 -8,-2.7 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0 97.1 2.9 2.9 1.7 14 2 B G E -Bc 4 20A 11 5,-3.3 7,-3.2 -10,-0.2 2,-0.6 -0.961 360.0 -40.8 176.3-162.4 0.6 1.8 -1.2 15 3 B A E S+Bc 3 21A 38 -12,-3.5 -12,-1.9 -2,-0.3 2,-0.3 -0.924 108.3 35.8 -98.3 121.1 -2.7 0.2 -2.4 16 4 B X E S-Bc 2 22A 88 5,-3.2 7,-3.3 -2,-0.6 2,-0.4 -0.820 115.5 -5.2 144.6 -98.9 -3.6 -2.8 -0.2 17 5 B A E S+ c 0 23A 35 -16,-1.6 2,-0.3 -2,-0.3 7,-0.2 -0.973 109.2 29.3-135.9 122.3 -2.8 -2.7 3.5 18 6 B X E S- c 0 24A 80 5,-3.4 7,-3.5 -2,-0.4 2,-0.3 -0.803 109.4 -9.0 143.5 -95.2 -0.9 0.0 5.5 19 7 B V E S+ c 0 25A 57 -2,-0.3 -5,-3.3 5,-0.2 2,-0.5 -0.999 112.0 29.6-139.8 137.0 -1.0 3.7 4.3 20 8 B X E S+cc 14 26A 66 5,-1.0 7,-3.1 -2,-0.3 2,-0.3 -0.841 109.7 5.1 121.1 -95.3 -2.4 5.0 1.0 21 9 B W E S+c 15 0A 148 -7,-3.2 -5,-3.2 -2,-0.5 2,-0.7 -0.944 109.4 12.8-137.1 150.9 -5.3 2.9 -0.5 22 10 B X E S+c 16 0A 105 5,-3.4 2,-0.3 -2,-0.3 -5,-0.2 -0.821 110.9 8.9 86.2-115.3 -7.4 -0.1 0.7 23 11 B W E S+c 17 0A 182 -7,-3.3 -5,-3.4 -2,-0.7 2,-0.5 -0.789 104.1 21.8-116.0 150.7 -6.8 -0.8 4.4 24 12 B X E S+c 18 0A 107 -2,-0.3 2,-0.8 -7,-0.2 -5,-0.2 -0.937 115.0 2.8 108.4-123.9 -5.1 0.9 7.4 25 13 B W E S+c 19 0A 196 -7,-3.5 -5,-1.0 -2,-0.5 2,-0.3 -0.681 119.0 20.0-109.2 81.7 -4.4 4.6 7.3 26 14 B X E c 20 0A 126 -2,-0.8 -5,-0.2 -7,-0.2 -2,-0.1 -0.949 360.0 360.0 165.8-139.2 -5.8 6.1 4.1 27 15 B W 0 0 188 -7,-3.1 -5,-3.4 -2,-0.3 -4,-0.1 -0.338 360.0 360.0 -84.7 360.0 -8.4 5.3 1.4