==== 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 ANTIBIOTIC 10-AUG-04 1W5U . COMPND 2 MOLECULE: GRAMICIDIN D; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS BREVIS; . AUTHOR M.L.GLOWKA,A.OLCZAK,J.BOJARSKA,M.SZCZESIO,W.L.DUAX,B.M.BURKH . 60 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4412.0 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 0 165 0, 0.0 2,-0.3 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 127.2 25.5 18.8 45.0 2 2 A G E -A 30 0A 27 28,-2.9 28,-3.0 26,-0.1 2,-0.4 -0.956 360.0 -17.8 154.8-140.4 26.4 15.2 44.1 3 3 A A E S+A 29 0A 41 -2,-0.3 2,-0.3 26,-0.2 26,-0.2 -0.824 86.0 56.5-110.4 141.0 24.8 12.4 42.2 4 4 A X E S-A 28 0A 68 24,-2.1 24,-2.5 -2,-0.4 2,-0.2 -0.991 89.9 -18.6 146.5-143.8 21.3 11.8 41.1 5 5 A A E S+A 27 0A 52 -2,-0.3 2,-0.4 22,-0.2 22,-0.2 -0.592 90.4 68.0 -89.8 159.3 18.7 13.8 39.1 6 6 A X E S-A 26 0A 82 20,-1.8 20,-2.5 -2,-0.2 2,-0.3 -0.983 87.8 -30.9 142.7-127.1 19.0 17.6 38.4 7 7 A V E S+A 25 0A 38 24,-2.4 24,-1.9 -2,-0.4 2,-0.4 -0.946 85.7 56.0-127.8 152.1 21.6 19.4 36.3 8 8 A X E S+AB 24 30A 28 16,-2.2 16,-2.1 -2,-0.3 2,-0.5 -0.998 85.7 0.4 137.2-132.0 25.2 18.8 35.3 9 9 A W E S+AB 23 29A 128 20,-2.8 20,-2.2 -2,-0.4 2,-0.3 -0.773 92.5 41.1-105.3 127.5 27.1 15.9 33.7 10 10 A X E S-AB 22 28A 42 12,-2.7 12,-2.3 -2,-0.5 2,-0.4 -0.962 88.4 -4.1 148.3-130.2 25.6 12.6 32.6 11 11 A W E S+AB 21 27A 7 16,-2.8 16,-2.8 -2,-0.3 2,-0.3 -0.837 86.0 48.1-115.5 128.3 22.5 11.4 30.8 12 12 A X E S-AB 20 26A 66 8,-2.7 8,-2.0 -2,-0.4 2,-0.5 -0.968 88.0 -13.5 154.8-127.4 19.4 13.3 29.6 13 13 A W E S+AB 19 25A 127 12,-2.3 12,-2.4 -2,-0.3 2,-0.3 -0.925 87.5 54.7-119.9 130.6 18.8 16.5 27.6 14 14 A X E AB 18 24A 63 4,-2.6 4,-2.7 -2,-0.5 10,-0.2 -0.912 360.0 360.0 159.0-128.5 21.2 19.3 26.7 15 15 A W 0 0 182 8,-2.7 8,-2.5 -2,-0.3 5,-0.0 -0.882 360.0 360.0-112.3 360.0 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 0 155 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 125.9 21.7 19.6 21.3 18 2 B G E -A 14 0A 16 -4,-2.7 -4,-2.6 -6,-0.0 2,-0.3 -0.993 360.0 -11.5 153.7-147.6 19.2 16.9 22.4 19 3 B A E S+A 13 0A 57 -2,-0.3 2,-0.3 -6,-0.2 -6,-0.2 -0.676 87.5 54.5 -92.6 146.7 19.2 13.6 24.2 20 4 B X E S-A 12 0A 57 -8,-2.0 -8,-2.7 -2,-0.3 2,-0.4 -0.996 91.3 -17.3 139.9-135.9 22.1 11.4 25.2 21 5 B A E S+A 11 0A 49 -2,-0.3 2,-0.3 -10,-0.2 -10,-0.2 -0.831 88.7 62.6-107.6 143.3 25.3 12.1 27.2 22 6 B X E S-A 10 0A 70 -12,-2.3 -12,-2.7 -2,-0.4 2,-0.4 -0.971 85.5 -21.6 152.8-131.8 26.8 15.5 28.1 23 7 B V E S+A 9 0A 35 -8,-2.5 -8,-2.7 -2,-0.3 2,-0.3 -0.943 87.7 51.7-119.6 136.1 25.6 18.5 30.0 24 8 B X E S-AB 8 14A 38 -16,-2.1 -16,-2.2 -2,-0.4 2,-0.4 -0.994 87.3 -2.4 148.9-138.2 22.1 19.6 31.0 25 9 B W E S+AB 7 13A 135 -12,-2.4 -12,-2.3 -2,-0.3 2,-0.4 -0.706 90.4 47.5 -92.0 137.5 19.1 18.0 32.6 26 10 B X E S-AB 6 12A 62 -20,-2.5 -20,-1.8 -2,-0.4 2,-0.4 -0.996 87.3 -12.4 145.5-137.6 18.8 14.4 33.8 27 11 B W E S+AB 5 11A 59 -16,-2.8 -16,-2.8 -2,-0.4 2,-0.3 -0.889 85.0 52.4-112.1 139.5 20.9 12.0 35.8 28 12 B X E S-AB 4 10A 6 -24,-2.5 -24,-2.1 -2,-0.4 2,-0.5 -0.992 85.5 -13.9 146.2-139.6 24.5 12.1 36.9 29 13 B W E S+AB 3 9A 138 -20,-2.2 -20,-2.8 -2,-0.3 2,-0.3 -0.817 88.7 52.8-110.5 134.0 26.7 14.5 38.8 30 14 B X E AB 2 8A 45 -28,-3.0 -28,-2.9 -2,-0.5 -22,-0.2 -0.968 360.0 360.0 151.9-133.9 26.1 18.1 39.6 31 15 B W 0 0 160 -24,-1.9 -24,-2.4 -2,-0.3 -27,-0.1 -0.722 360.0 360.0 -99.6 360.0 23.2 20.0 41.3 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 0 156 0, 0.0 2,-0.3 0, 0.0 30,-0.2 0.000 360.0 360.0 360.0 127.8 19.8 -3.3 43.6 34 2 C G E -C 62 0B 33 28,-2.8 28,-2.6 26,-0.0 2,-0.3 -0.971 360.0 -15.1 151.7-140.9 18.6 0.2 42.6 35 3 C A E S+C 61 0B 51 -2,-0.3 2,-0.4 26,-0.2 26,-0.2 -0.745 88.7 62.2-104.7 145.5 20.1 3.1 40.8 36 4 C X E S-C 60 0B 70 24,-2.5 24,-2.5 -2,-0.3 2,-0.3 -0.963 90.8 -28.8 149.9-125.5 23.7 3.8 39.9 37 5 C A E S+C 59 0B 45 -2,-0.4 2,-0.4 22,-0.2 22,-0.2 -0.844 85.2 71.6-122.4 157.9 26.0 1.7 37.8 38 6 C X E S-C 58 0B 72 20,-2.0 20,-2.3 -2,-0.3 2,-0.4 -0.993 84.4 -24.0 146.4-128.6 26.1 -2.0 37.1 39 7 C V E S+C 57 0B 39 24,-2.6 24,-2.3 -2,-0.4 2,-0.4 -0.953 90.4 51.8-124.7 142.7 23.8 -4.2 34.9 40 8 C X E S+CD 56 62B 42 16,-2.3 16,-2.4 -2,-0.4 2,-0.4 -0.993 87.7 1.5 141.8-132.0 20.2 -3.7 33.9 41 9 C W E S+CD 55 61B 124 20,-2.7 20,-2.4 -2,-0.4 2,-0.3 -0.825 90.8 39.1-106.2 130.6 18.3 -0.8 32.3 42 10 C X E S-CD 54 60B 46 12,-2.7 12,-2.5 -2,-0.4 2,-0.4 -0.987 86.6 -3.0 144.0-130.5 19.7 2.6 31.1 43 11 C W E S+CD 53 59B 17 16,-2.6 16,-2.7 -2,-0.3 2,-0.3 -0.876 85.5 46.9-116.8 129.2 22.8 3.9 29.4 44 12 C X E S-CD 52 58B 67 8,-2.8 8,-2.5 -2,-0.4 2,-0.5 -0.921 90.0 -8.5 156.7-123.8 25.9 2.3 28.2 45 13 C W E S+CD 51 57B 136 12,-2.2 12,-2.6 -2,-0.3 2,-0.3 -0.944 87.9 49.7-116.6 131.8 26.6 -0.9 26.2 46 14 C X E CD 50 56B 65 4,-3.0 4,-2.8 -2,-0.5 10,-0.2 -0.940 360.0 360.0 154.5-126.7 24.3 -3.6 25.2 47 15 C W 0 0 176 8,-2.9 8,-2.6 -2,-0.3 5,-0.0 -0.897 360.0 360.0-117.4 360.0 20.9 -4.1 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 0 149 0, 0.0 2,-0.3 0, 0.0 -2,-0.2 0.000 360.0 360.0 360.0 120.7 23.8 -4.0 19.8 50 2 D G E -C 46 0B 14 -4,-2.8 -4,-3.0 2,-0.0 2,-0.3 -0.974 360.0 -13.5 154.6-149.3 26.1 -1.2 20.9 51 3 D A E S+C 45 0B 60 -2,-0.3 2,-0.4 -6,-0.2 -6,-0.2 -0.670 87.1 49.0 -95.0 147.1 26.2 2.0 22.8 52 4 D X E S-C 44 0B 73 -8,-2.5 -8,-2.8 -2,-0.3 2,-0.3 -0.993 91.6 -12.1 137.2-134.3 23.3 4.1 24.0 53 5 D A E S+C 43 0B 54 -2,-0.4 2,-0.3 -10,-0.2 -10,-0.2 -0.749 87.5 64.3-104.4 148.6 20.1 3.3 25.9 54 6 D X E S-C 42 0B 68 -12,-2.5 -12,-2.7 -2,-0.3 2,-0.4 -0.975 87.0 -28.2 151.1-129.9 18.6 -0.1 26.6 55 7 D V E S+C 41 0B 36 -8,-2.6 -8,-2.9 -2,-0.3 2,-0.3 -0.949 88.1 60.6-125.2 143.7 19.8 -3.1 28.6 56 8 D X E S-CD 40 46B 41 -16,-2.4 -16,-2.3 -2,-0.4 2,-0.4 -0.990 88.3 -8.6 150.3-137.0 23.3 -4.2 29.4 57 9 D W E S+CD 39 45B 142 -12,-2.6 -12,-2.2 -2,-0.3 2,-0.4 -0.773 90.3 49.1 -98.0 138.4 26.2 -2.5 31.3 58 10 D X E S-CD 38 44B 59 -20,-2.3 -20,-2.0 -2,-0.4 2,-0.4 -0.997 85.6 -11.3 147.7-141.8 26.3 1.1 32.4 59 11 D W E S+CD 37 43B 57 -16,-2.7 -16,-2.6 -2,-0.4 2,-0.3 -0.806 87.3 54.7-102.5 139.5 24.3 3.7 34.3 60 12 D X E S-CD 36 42B 7 -24,-2.5 -24,-2.5 -2,-0.4 2,-0.4 -0.993 88.2 -16.2 147.0-143.8 20.7 3.3 35.4 61 13 D W E S+CD 35 41B 93 -20,-2.4 -20,-2.7 -2,-0.3 2,-0.3 -0.875 86.2 59.4-107.0 133.7 18.6 0.8 37.3 62 14 D X E CD 34 40B 52 -28,-2.6 -28,-2.8 -2,-0.4 -22,-0.2 -0.993 360.0 360.0 154.5-148.0 19.5 -2.7 38.1 63 15 D W 0 0 170 -24,-2.3 -24,-2.6 -2,-0.3 -27,-0.0 -0.714 360.0 360.0-100.5 360.0 22.1 -4.7 40.0