==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 05-JAN-02 1KQE . COMPND 2 MOLECULE: MINI-GRAMICIDIN A; . SOURCE 2 SYNTHETIC: YES; . AUTHOR H.D.ARNDT,D.BOCKELMANN,A.KNOLL,S.LAMBERTH,C.GRIESINGER,U.KOE . 44 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3765.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 36 81.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 63.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, 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 . 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 18.2 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+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 0 0 4 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 . 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 68 0, 0.0 39,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 54.6 -0.7 -2.1 -2.9 2 6 A X E -a 40 0A 80 37,-0.2 39,-0.2 36,-0.1 2,-0.2 -0.992 360.0 -56.6 132.3-137.1 -2.4 -4.3 -0.4 3 7 A V E S+ 0 0 48 37,-1.3 39,-0.3 -2,-0.4 35,-0.2 -0.632 100.8 2.5-150.0 80.8 -1.0 -6.3 2.5 4 8 A X E S- b 0 38A 26 33,-0.6 2,-1.3 37,-0.3 35,-1.3 -0.511 92.0 -68.1 124.0 165.3 1.7 -8.8 1.4 5 9 A W E S- b 0 43A 106 37,-1.2 39,-3.7 33,-0.2 2,-0.4 -0.517 107.0 -24.3 -90.7 66.8 3.6 -9.8 -1.7 6 10 A X E S- b 0 44A 49 -2,-1.3 35,-1.2 33,-0.4 2,-0.3 -0.992 101.1 -48.6 136.0-128.5 0.8 -11.4 -3.6 7 11 A W E S-ab 41 45A 100 37,-1.6 39,-4.5 -2,-0.4 2,-0.5 -0.852 98.3 -23.8-153.9 112.0 -2.4 -13.0 -2.3 8 12 A X E S-ab 42 46A 30 33,-3.7 35,-1.5 -2,-0.3 39,-0.2 -0.774 104.2 -55.6 91.3-125.9 -2.6 -15.5 0.6 9 13 A W E S-a 43 0A 131 37,-1.8 35,-0.2 -2,-0.5 2,-0.1 -0.707 100.8 -4.8-161.2 101.6 0.7 -17.3 1.1 10 14 A X E a 44 0A 80 33,-4.4 35,-1.7 -2,-0.2 -3,-0.2 -0.380 360.0 360.0 104.0 176.6 2.3 -19.3 -1.6 11 15 A W 0 0 207 33,-0.2 -2,-0.2 -2,-0.1 32,-0.1 0.375 360.0 360.0 -89.8 360.0 1.1 -20.0 -5.1 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 5 B A 0 0 84 0, 0.0 15,-0.8 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 59.3 4.2 3.2 1.6 14 6 B X E -c 28 0B 89 13,-0.2 15,-0.2 12,-0.1 2,-0.1 -0.986 360.0 -53.6 130.7-137.1 1.4 4.7 3.6 15 7 B V E S- 0 0 50 13,-1.2 15,-0.3 -2,-0.4 11,-0.2 -0.618 101.9 -0.2-148.4 78.2 -2.1 5.9 2.6 16 8 B X E S- d 0 26B 28 9,-0.7 11,-1.3 13,-0.3 2,-1.2 -0.562 92.0 -65.7 125.1 167.6 -2.0 8.5 -0.1 17 9 B W E S- d 0 31B 108 13,-1.7 15,-2.3 9,-0.2 2,-0.4 -0.526 106.4 -23.5 -92.1 68.1 0.5 10.3 -2.3 18 10 B X E S- d 0 32B 49 -2,-1.2 11,-1.7 13,-0.3 15,-0.2 -0.983 99.6 -52.1 137.5-126.3 2.3 12.4 0.3 19 11 B W E S-cd 29 33B 105 13,-2.1 15,-3.9 -2,-0.4 2,-0.5 -0.616 100.9 -21.7-159.3 92.1 1.1 13.6 3.7 20 12 B X E S-cd 30 34B 27 9,-2.1 11,-2.0 13,-0.3 15,-0.3 -0.934 102.5 -54.0 110.8-126.5 -2.2 15.3 4.0 21 13 B W E S-c 31 0B 132 13,-2.7 2,-0.5 -2,-0.5 11,-0.3 -0.669 97.0 -20.4-160.1 100.7 -3.5 17.0 0.9 22 14 B X E c 32 0B 80 9,-3.8 11,-2.7 13,-0.3 -3,-0.2 -0.932 360.0 360.0 111.0-120.5 -1.7 19.5 -1.2 23 15 B W 0 0 213 -2,-0.5 11,-0.2 9,-0.3 -1,-0.1 -0.032 360.0 360.0-156.6 360.0 1.2 21.4 0.3 24 !* 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 25 5 D A 0 0 64 0, 0.0 -9,-0.7 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 60.9 -2.3 2.6 -0.7 26 6 D X E - d 0 16B 85 -11,-0.2 -9,-0.2 -12,-0.1 2,-0.1 -0.990 360.0 -54.3 132.4-136.8 0.1 5.0 -2.4 27 7 D V E S- 0 0 48 -11,-1.3 -9,-0.3 -2,-0.4 -13,-0.2 -0.612 101.9 -0.2-148.8 77.9 3.2 6.8 -1.2 28 8 D X E S-c 14 0B 28 -15,-0.8 2,-1.3 -11,-0.3 -13,-1.2 -0.555 92.0 -66.0 125.0 167.2 2.5 8.9 1.9 29 9 D W E S-c 19 0B 108 -11,-1.7 -9,-2.1 -15,-0.2 2,-0.4 -0.533 106.7 -23.2 -91.8 68.3 -0.3 9.7 4.3 30 10 D X E S-c 20 0B 48 -2,-1.3 -13,-1.7 -15,-0.3 -9,-0.2 -0.982 99.8 -52.3 137.2-126.1 -2.6 11.7 2.0 31 11 D W E S-cd 21 17B 102 -11,-2.0 -9,-3.8 -2,-0.4 2,-0.5 -0.630 100.5 -22.4-159.7 93.5 -1.7 13.6 -1.2 32 12 D X E S-cd 22 18B 29 -15,-2.3 -13,-2.1 -11,-0.3 -9,-0.3 -0.922 103.3 -52.5 108.3-126.0 1.1 16.1 -1.2 33 13 D W E S- d 0 19B 130 -11,-2.7 2,-0.6 -2,-0.5 -13,-0.3 -0.692 96.6 -22.0-159.8 102.9 2.0 17.6 2.1 34 14 D X E d 0 20B 78 -15,-3.9 -13,-2.7 -11,-0.2 -3,-0.2 -0.913 360.0 360.0 107.8-119.6 -0.4 19.2 4.6 35 15 D W 0 0 215 -2,-0.6 -13,-0.3 -15,-0.3 -1,-0.1 -0.071 360.0 360.0-157.0 360.0 -3.7 20.6 3.4 36 !* 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 37 5 E A 0 0 84 0, 0.0 -33,-0.6 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 62.0 2.4 -3.3 3.4 38 6 E X E - b 0 4A 88 -35,-0.2 -33,-0.2 -36,-0.1 2,-0.2 -0.991 360.0 -55.1 132.9-137.6 3.8 -4.9 0.2 39 7 E V E S+ 0 0 47 -35,-1.3 -33,-0.4 -2,-0.4 -37,-0.2 -0.643 101.7 2.7-149.4 80.6 2.2 -5.8 -3.1 40 8 E X E S-a 2 0A 27 -39,-0.7 -37,-1.3 -35,-0.3 2,-1.3 -0.520 92.8 -67.8 124.1 165.9 -0.8 -8.0 -2.7 41 9 E W E S-a 7 0A 107 -35,-1.2 -33,-3.7 -39,-0.2 2,-0.4 -0.514 106.8 -24.7 -91.3 66.4 -2.9 -9.6 0.0 42 10 E X E S-a 8 0A 47 -2,-1.3 -37,-1.2 -35,-0.3 2,-0.3 -0.988 101.3 -48.1 136.4-127.1 -0.4 -12.0 1.5 43 11 E W E S-ab 9 5A 96 -35,-1.5 -33,-4.4 -2,-0.4 2,-0.5 -0.845 98.4 -22.6-154.9 112.4 2.6 -13.6 -0.3 44 12 E X E S-ab 10 6A 29 -39,-3.7 -37,-1.6 -2,-0.3 -33,-0.2 -0.768 103.4 -56.1 91.8-128.2 2.5 -15.2 -3.8 45 13 E W E S- b 0 7A 128 -35,-1.7 -37,-0.2 -2,-0.5 2,-0.1 -0.702 100.8 -5.3-159.4 100.0 -0.9 -16.4 -4.8 46 14 E X E b 0 8A 80 -39,-4.5 -37,-1.8 -2,-0.2 -3,-0.2 -0.391 360.0 360.0 105.5 176.1 -3.0 -18.8 -2.7 47 15 E W 0 0 207 -39,-0.2 -2,-0.2 -2,-0.1 -40,-0.1 0.377 360.0 360.0 -89.1 360.0 -1.9 -20.6 0.5