==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=8-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 31-DEC-09 3L8L . COMPND 2 MOLECULE: GRAMICIDIN D; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS BREVIS; . AUTHOR A.OLCZAK,M.L.GLOWKA,M.SZCZESIO,J.BOJARSKA,Z.WAWRZAK,W.L.DUAX . 60 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4399.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 48 80.0 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 . 44 73.3 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 . 2 3.3 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 . 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+3), SAME NUMBER PER 100 RESIDUES . 2 3.3 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 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 . 0 0 0 0 0 0 2 0 0 0 0 0 2 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 1 A X 0 0 162 0, 0.0 2,-0.3 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 124.3 25.2 18.7 45.0 2 2 A G E -A 30 0A 22 28,-2.7 28,-2.7 26,-0.0 2,-0.3 -0.960 360.0 -18.4 155.4-143.9 26.1 15.1 44.2 3 3 A A E S+A 29 0A 44 -2,-0.3 2,-0.4 26,-0.2 26,-0.2 -0.785 87.1 55.3-105.8 148.6 24.6 12.2 42.3 4 4 A X E S-A 28 0A 74 24,-2.2 24,-2.3 -2,-0.3 2,-0.3 -0.965 90.5 -21.3 145.9-126.3 21.0 11.6 41.2 5 5 A A E S+A 27 0A 52 -2,-0.4 2,-0.4 22,-0.2 22,-0.2 -0.879 86.5 67.8-117.7 156.1 18.8 13.7 39.1 6 6 A X E S-A 26 0A 74 20,-2.0 20,-2.8 -2,-0.3 2,-0.3 -0.973 87.3 -25.2 144.2-126.4 18.7 17.4 38.3 7 7 A V E S+A 25 0A 38 24,-2.7 24,-2.1 -2,-0.4 2,-0.3 -0.955 87.5 53.8-123.9 155.1 21.3 19.3 36.2 8 8 A X E S+AB 24 30A 18 16,-2.3 16,-2.2 -2,-0.3 2,-0.5 -0.999 86.1 4.3 135.5-134.4 24.9 18.8 35.3 9 9 A W E S+AB 23 29A 140 20,-2.7 20,-2.3 -2,-0.3 2,-0.4 -0.790 92.7 37.8-100.7 126.0 26.9 15.9 33.8 10 10 A X E S-AB 22 28A 50 12,-2.5 12,-2.3 -2,-0.5 2,-0.4 -0.997 87.7 -4.9 143.1-138.5 25.5 12.6 32.5 11 11 A W E S+AB 21 27A 10 16,-1.4 16,-2.6 -2,-0.4 2,-0.3 -0.796 85.2 49.2-109.1 132.4 22.4 11.4 30.7 12 12 A X E S-AB 20 26A 68 8,-2.6 8,-2.3 -2,-0.4 2,-0.4 -0.944 89.1 -12.9 153.5-124.0 19.3 13.2 29.5 13 13 A W E S+AB 19 25A 135 12,-2.1 12,-2.4 -2,-0.3 2,-0.3 -0.928 88.3 54.3-121.9 132.3 18.7 16.4 27.5 14 14 A X E AB 18 24A 66 4,-2.6 4,-2.7 -2,-0.4 10,-0.2 -0.920 360.0 360.0 155.3-127.7 21.1 19.2 26.7 15 15 A W 0 0 182 8,-2.9 8,-2.5 -2,-0.3 5,-0.0 -0.921 360.0 360.0-120.5 360.0 24.5 19.5 25.0 16 !* 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 17 1 B X 0 0 154 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 131.3 21.6 19.6 21.4 18 2 B G E -A 14 0A 13 -4,-2.7 -4,-2.6 2,-0.0 2,-0.2 -0.994 360.0 -11.0 147.3-153.8 19.2 16.9 22.4 19 3 B A E S+A 13 0A 58 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.589 87.1 52.8 -90.1 151.7 19.2 13.6 24.1 20 4 B X E S-A 12 0A 57 -8,-2.3 -8,-2.6 -2,-0.2 2,-0.3 -0.974 90.4 -14.3 134.9-146.0 22.2 11.5 25.2 21 5 B A E S+A 11 0A 48 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.712 88.3 61.9 -93.9 143.5 25.3 12.2 27.3 22 6 B X E S-A 10 0A 60 -12,-2.3 -12,-2.5 -2,-0.3 2,-0.4 -0.997 85.2 -22.8 149.6-142.8 26.7 15.6 28.2 23 7 B V E S+A 9 0A 42 -8,-2.5 -8,-2.9 -2,-0.3 2,-0.3 -0.846 89.4 53.6-106.1 137.4 25.6 18.7 30.2 24 8 B X E S-AB 8 14A 37 -16,-2.2 -16,-2.3 -2,-0.4 2,-0.3 -0.998 89.1 -4.4 150.3-137.9 22.0 19.6 30.9 25 9 B W E S+AB 7 13A 138 -12,-2.4 -12,-2.1 -2,-0.3 2,-0.4 -0.660 89.7 51.5 -92.0 139.7 19.0 17.9 32.5 26 10 B X E S-AB 6 12A 64 -20,-2.8 -20,-2.0 -2,-0.3 2,-0.3 -0.996 82.8 -19.2 147.1-152.6 18.9 14.4 33.6 27 11 B F E S+AB 5 11A 44 -16,-2.6 -16,-1.4 -2,-0.4 2,-0.4 -0.700 84.7 50.2 -98.1 157.9 20.8 11.9 35.7 28 12 B X E S-AB 4 10A 9 -24,-2.3 -24,-2.2 -2,-0.3 2,-0.4 -0.976 90.5 -7.8 124.7-133.2 24.3 11.8 36.9 29 13 B W E S+AB 3 9A 142 -20,-2.3 -20,-2.7 -2,-0.4 2,-0.3 -0.842 88.0 53.5-114.4 132.5 26.4 14.4 38.8 30 14 B X E AB 2 8A 47 -28,-2.7 -28,-2.7 -2,-0.4 -22,-0.2 -0.981 360.0 360.0 154.5-139.8 25.6 18.0 39.6 31 15 B W 0 0 162 -24,-2.1 -24,-2.7 -2,-0.3 -27,-0.0 -0.630 360.0 360.0-104.8 360.0 22.8 20.1 41.2 32 !* 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 33 1 C X 0 0 165 0, 0.0 2,-0.3 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 119.4 19.4 -3.2 43.5 34 2 C G E -C 62 0B 27 28,-2.5 28,-2.7 26,-0.0 2,-0.3 -0.984 360.0 -12.7 155.9-144.1 18.5 0.3 42.5 35 3 C A E S+C 61 0B 34 -2,-0.3 2,-0.4 26,-0.2 26,-0.2 -0.625 86.2 61.0 -96.7 152.3 20.2 3.2 40.7 36 4 C X E S-C 60 0B 68 24,-1.7 24,-2.7 -2,-0.3 2,-0.3 -0.994 89.0 -28.1 142.9-133.7 23.9 3.6 39.8 37 5 C A E S+C 59 0B 57 -2,-0.4 2,-0.3 22,-0.3 22,-0.2 -0.850 86.2 70.4-114.1 152.6 26.2 1.5 37.6 38 6 C X E S-C 58 0B 72 20,-2.0 20,-2.3 -2,-0.3 2,-0.4 -0.988 83.8 -22.6 148.3-135.7 26.0 -2.2 36.8 39 7 C V E S+C 57 0B 35 24,-2.6 24,-2.1 -2,-0.3 2,-0.4 -0.920 89.7 47.0-115.3 142.2 23.6 -4.3 34.8 40 8 C X E S+CD 56 62B 29 16,-2.4 16,-2.2 -2,-0.4 2,-0.4 -1.000 88.1 6.6 138.8-134.1 20.0 -3.6 33.7 41 9 C W E S+CD 55 61B 125 20,-2.5 20,-2.3 -2,-0.4 2,-0.4 -0.757 90.3 35.0 -97.7 128.5 18.2 -0.7 32.2 42 10 C X E S-CD 54 60B 49 12,-2.2 12,-1.9 -2,-0.4 2,-0.5 -0.991 85.7 -2.9 141.2-139.8 19.7 2.6 31.0 43 11 C W E S+CD 53 59B 13 16,-2.1 16,-2.8 -2,-0.4 2,-0.3 -0.731 85.5 48.2-107.3 128.0 22.7 4.0 29.3 44 12 C X E S-CD 52 58B 69 8,-2.3 8,-2.4 -2,-0.5 2,-0.4 -0.892 91.5 -10.5 159.9-118.6 25.9 2.3 28.1 45 13 C W E S+CD 51 57B 134 12,-2.2 12,-2.5 -2,-0.3 2,-0.3 -0.960 87.6 51.4-123.2 127.3 26.5 -0.9 26.1 46 14 C X E CD 50 56B 75 4,-2.7 4,-2.8 -2,-0.4 10,-0.2 -0.926 360.0 360.0 160.5-129.3 24.1 -3.6 25.1 47 15 C W 0 0 171 8,-3.1 8,-2.7 -2,-0.3 5,-0.0 -0.908 360.0 360.0-118.9 360.0 20.7 -4.2 23.5 48 !* 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 49 1 D X 0 0 150 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 125.3 23.4 -4.0 19.7 50 2 D G E -C 46 0B 14 -4,-2.8 -4,-2.7 2,-0.1 2,-0.2 -0.986 360.0 -1.8 142.0-149.3 25.9 -1.4 20.8 51 3 D A E S+C 45 0B 60 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.600 88.4 43.0 -91.9 144.1 26.0 1.9 22.6 52 4 D X E S-C 44 0B 72 -8,-2.4 -8,-2.3 -2,-0.2 2,-0.3 -0.907 90.4 -8.0 135.6-147.5 23.0 3.9 24.0 53 5 D A E S+C 43 0B 54 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.615 87.0 59.3 -90.5 141.6 19.9 3.2 25.9 54 6 D X E S-C 42 0B 64 -12,-1.9 -12,-2.2 -2,-0.3 2,-0.4 -0.996 86.5 -17.5 151.5-146.5 18.5 -0.3 26.7 55 7 D V E S+C 41 0B 39 -8,-2.7 -8,-3.1 -2,-0.3 2,-0.3 -0.818 91.5 53.6 -98.0 129.7 19.5 -3.4 28.5 56 8 D X E S-CD 40 46B 37 -16,-2.2 -16,-2.4 -2,-0.4 2,-0.3 -0.985 89.1 -12.1 154.2-141.3 23.1 -4.2 29.3 57 9 D W E S+CD 39 45B 139 -12,-2.5 -12,-2.2 -2,-0.3 2,-0.4 -0.766 87.0 55.6 -94.9 140.8 26.0 -2.6 31.2 58 10 D X E S-CD 38 44B 67 -20,-2.3 -20,-2.0 -2,-0.3 2,-0.4 -0.994 83.9 -15.4 151.1-149.8 26.1 1.0 32.2 59 11 D F E S+CD 37 43B 56 -16,-2.8 -16,-2.1 -2,-0.4 2,-0.3 -0.812 89.0 52.9 -97.5 122.4 24.3 3.8 34.2 60 12 D X E S-CD 36 42B 7 -24,-2.7 -24,-1.7 -2,-0.4 2,-0.4 -0.976 87.2 -13.3 157.3-140.7 20.7 3.3 35.3 61 13 D W E S+CD 35 41B 107 -20,-2.3 -20,-2.5 -2,-0.3 2,-0.3 -0.834 86.4 57.4-107.7 128.3 18.4 0.9 37.1 62 14 D X E CD 34 40B 43 -28,-2.7 -28,-2.5 -2,-0.4 -22,-0.2 -0.991 360.0 360.0 156.7-144.7 19.4 -2.6 38.0 63 15 D W 0 0 157 -24,-2.1 -24,-2.6 -2,-0.3 -27,-0.0 -0.760 360.0 360.0-106.7 360.0 22.0 -4.6 39.9