==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 30-APR-10 2XDC . COMPND 2 MOLECULE: GRAMICIDIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS; . AUTHOR N.HOEFER,D.ARAGAO,M.CAFFREY . 90 6 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7452.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 70 77.8 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 . 70 77.8 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 . 3 3.3 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 . 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 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 0 0 3 0 0 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 3 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 0 173 0, 0.0 30,-3.3 0, 0.0 28,-0.1 0.000 360.0 360.0 360.0 139.2 4.0 14.2 18.5 2 2 A G E -A 30 0A 33 48,-0.3 2,-0.3 28,-0.2 48,-0.3 -0.381 360.0 -61.7 68.3-139.4 6.4 11.2 18.0 3 3 A A E S-A 29 0A 10 26,-2.2 26,-2.9 3,-0.2 2,-0.3 -0.934 89.1 -3.7-154.0 121.0 5.6 9.0 15.0 4 4 A X E S-A 28 0A 28 -2,-0.3 2,-0.3 24,-0.2 24,-0.2 -0.762 89.6 -64.0 107.6-143.4 2.6 7.0 13.9 5 5 A A E S-A 27 0A 10 22,-2.5 22,-2.5 -2,-0.3 2,-0.3 -0.828 90.5 -13.3-153.4 111.1 -0.6 6.4 16.0 6 6 A X E S-AB 26 30A 32 24,-2.8 24,-2.6 -2,-0.3 2,-0.4 -0.745 91.1 -55.4 101.1-149.9 -0.7 4.6 19.3 7 7 A V E S-AB 25 29A 40 18,-2.7 18,-3.0 -2,-0.3 2,-0.4 -0.918 91.6 -19.1-142.7 106.6 2.0 2.4 20.9 8 8 A X E S-AB 24 28A 48 20,-3.1 20,-3.2 -2,-0.4 2,-0.2 -0.798 90.6 -62.8 108.5-134.7 3.7 -0.6 19.4 9 9 A W E S-AB 23 27A 106 14,-2.8 14,-2.7 -2,-0.4 2,-0.4 -0.754 89.2 -7.4-161.7 113.5 2.3 -2.6 16.5 10 10 A X E S-AB 22 26A 38 16,-2.3 16,-2.3 -2,-0.2 2,-0.3 -0.897 91.0 -53.3 110.2-138.0 -1.0 -4.5 16.4 11 11 A W E S-AB 21 25A 141 10,-2.8 10,-2.6 -2,-0.4 2,-0.5 -0.768 89.8 -25.8-154.4 99.7 -3.5 -5.3 19.1 12 12 A X E S-AB 20 24A 82 12,-3.1 12,-3.1 -2,-0.3 8,-0.2 -0.836 91.0 -54.3 104.9-132.7 -2.7 -7.0 22.4 13 13 A W E S-AB 19 23A 156 6,-2.9 6,-2.0 -2,-0.5 2,-0.4 -0.643 95.1 -9.5-160.0 93.4 0.2 -9.4 23.1 14 14 A X E AB 18 22A 71 8,-2.5 8,-2.8 4,-0.2 4,-0.2 -0.942 360.0 360.0 125.9-136.8 0.9 -12.5 21.0 15 15 A W 0 0 166 2,-3.1 6,-0.2 -2,-0.4 3,-0.1 -0.664 360.0 360.0-166.1 360.0 -1.1 -14.2 18.4 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 0 180 0, 0.0 -2,-3.1 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 137.7 -0.4 -17.9 22.3 18 2 B G E -A 14 0A 63 -4,-0.2 2,-0.3 1,-0.1 -4,-0.2 -0.392 360.0 -62.4 71.3-142.3 -1.3 -14.9 24.4 19 3 B A E S-A 13 0A 60 -6,-2.0 -6,-2.9 3,-0.2 2,-0.3 -0.948 89.6 -3.7-151.6 118.2 -4.2 -12.7 23.2 20 4 B X E S-A 12 0A 85 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.2 -0.737 89.3 -62.8 111.8-141.4 -4.6 -10.7 20.0 21 5 B A E S-A 11 0A 31 -10,-2.6 -10,-2.8 -2,-0.3 2,-0.3 -0.852 90.9 -14.4-154.7 108.3 -2.1 -10.1 17.2 22 6 B X E S-AB 10 14A 33 -8,-2.8 -8,-2.5 -2,-0.3 2,-0.4 -0.720 91.5 -55.7 105.1-149.5 1.2 -8.3 17.7 23 7 B V E S-AB 9 13A 39 -14,-2.7 -14,-2.8 -2,-0.3 2,-0.4 -0.906 91.5 -18.4-141.9 115.0 2.3 -6.1 20.7 24 8 B X E S-AB 8 12A 64 -12,-3.1 -12,-3.1 -2,-0.4 2,-0.3 -0.803 91.1 -62.1 100.7-137.7 0.5 -3.1 22.1 25 9 B W E S-AB 7 11A 126 -18,-3.0 -18,-2.7 -2,-0.4 2,-0.4 -0.755 89.5 -7.6-158.5 113.3 -2.1 -1.1 20.2 26 10 B X E S-AB 6 10A 48 -16,-2.3 -16,-2.3 -2,-0.3 2,-0.3 -0.892 91.5 -54.9 109.1-136.1 -1.7 0.8 16.9 27 11 B W E S-AB 5 9A 36 -22,-2.5 -22,-2.5 -2,-0.4 2,-0.4 -0.788 90.4 -23.6-158.0 96.0 1.5 1.6 14.9 28 12 B X E S-AB 4 8A 14 -20,-3.2 -20,-3.1 -2,-0.3 2,-0.2 -0.811 90.8 -54.5 108.3-134.5 4.6 3.3 16.3 29 13 B W E S-AB 3 7A 111 -26,-2.9 -26,-2.2 -2,-0.4 2,-0.4 -0.690 94.5 -10.1-157.9 97.1 4.8 5.6 19.3 30 14 B X E AB 2 6A 67 -24,-2.6 -24,-2.8 -28,-0.2 -28,-0.2 -0.947 360.0 360.0 122.0-137.8 2.6 8.8 19.6 31 15 B W 0 0 192 -30,-3.3 -26,-0.2 -2,-0.4 -29,-0.1 -0.598 360.0 360.0-164.5 360.0 0.4 10.5 17.2 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 0 234 0, 0.0 2,-0.1 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 159.4 14.9 -18.9 9.5 34 2 C G - 0 0 40 29,-0.3 2,-0.4 28,-0.1 28,-0.2 -0.363 360.0-164.8 -68.3 151.9 15.6 -16.2 12.1 35 3 C A E -C 61 0B 44 26,-1.9 26,-2.7 3,-0.2 3,-0.2 -0.988 48.3 -27.3-139.9 141.2 18.5 -13.8 11.9 36 4 C X E S-C 60 0B 100 -2,-0.4 24,-0.2 24,-0.2 2,-0.2 -0.383 92.8 -65.0 66.6-136.4 20.1 -11.5 14.4 37 5 C A E S+C 59 0B 31 22,-2.9 22,-2.1 26,-0.2 2,-0.3 -0.667 94.6 0.1-159.1 96.3 17.9 -10.4 17.3 38 6 C X E S-CD 58 62B 19 24,-3.0 24,-2.5 20,-0.3 2,-0.4 -0.878 87.5 -65.2 127.5-158.5 14.8 -8.1 16.7 39 7 C V E S-CD 57 61B 41 18,-2.2 18,-3.1 -2,-0.3 2,-0.4 -0.982 90.1 -23.5-136.7 123.9 13.2 -6.6 13.7 40 8 C X E S-CD 56 60B 62 20,-2.5 20,-2.4 -2,-0.4 16,-0.2 -0.646 95.7 -62.4 86.8-131.7 14.9 -3.9 11.5 41 9 C W E S+CD 55 59B 121 14,-3.1 14,-2.4 -2,-0.4 2,-0.4 -0.741 91.8 3.9-160.7 111.1 17.6 -1.8 13.1 42 10 C X E S-CD 54 58B 62 16,-2.6 16,-3.0 12,-0.2 2,-0.2 -0.944 87.4 -63.8 125.0-136.8 17.3 0.6 16.0 43 11 C W E S-CD 53 57B 137 10,-3.1 10,-2.3 -2,-0.4 2,-0.4 -0.747 92.4 -22.8-162.3 95.6 14.5 1.5 18.4 44 12 C X E S-CD 52 56B 15 12,-3.0 12,-2.7 8,-0.2 2,-0.3 -0.842 93.0 -63.6 104.0-140.7 11.3 3.2 17.1 45 13 C W E S+CD 51 55B 63 6,-2.3 6,-2.9 -2,-0.4 2,-0.4 -0.846 90.7 9.5-153.7 123.2 11.3 5.1 13.9 46 14 C X E CD 50 54B 61 8,-2.3 8,-2.5 -2,-0.3 4,-0.2 -0.931 360.0 360.0 121.0-136.7 13.2 8.4 13.0 47 15 C W 0 0 196 2,-3.1 6,-0.2 -2,-0.4 3,-0.1 -0.556 360.0 360.0-164.4 360.0 15.9 10.2 14.8 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 0 175 0, 0.0 -2,-3.1 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 124.1 12.3 13.7 14.1 50 2 D G E -C 46 0B 28 -48,-0.3 -48,-0.3 -4,-0.2 2,-0.3 -0.416 360.0 -47.6 77.0-136.8 9.7 11.0 14.9 51 3 D A E S-C 45 0B 9 -6,-2.9 -6,-2.3 -2,-0.2 2,-0.4 -0.753 97.7 -26.1-148.6 99.6 10.2 8.8 17.9 52 4 D X E S-C 44 0B 108 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.2 -0.883 89.0 -53.0 108.5-134.4 13.5 7.0 18.6 53 5 D A E S-C 43 0B 29 -10,-2.3 -10,-3.1 -2,-0.4 2,-0.3 -0.962 87.2 -19.7-154.4 126.1 16.2 6.0 16.2 54 6 D X E S-CD 42 46B 48 -8,-2.5 -8,-2.3 -2,-0.3 2,-0.3 -0.582 94.2 -57.7 87.7-130.9 16.3 4.0 12.9 55 7 D V E S-CD 41 45B 52 -14,-2.4 -14,-3.1 -2,-0.3 2,-0.4 -0.868 92.0 -3.4-159.8 111.9 13.4 1.7 12.2 56 8 D X E S-CD 40 44B 37 -12,-2.7 -12,-3.0 -2,-0.3 2,-0.3 -0.860 87.1 -62.9 117.9-140.6 12.2 -1.2 14.3 57 9 D W E S-CD 39 43B 129 -18,-3.1 -18,-2.2 -2,-0.4 2,-0.4 -0.804 91.9 -20.4-157.9 107.9 13.4 -2.7 17.4 58 10 D X E S-CD 38 42B 80 -16,-3.0 -16,-2.6 -2,-0.3 2,-0.3 -0.793 95.0 -63.5 95.9-137.9 16.9 -4.4 17.9 59 11 D W E S+CD 37 41B 133 -22,-2.1 -22,-2.9 -2,-0.4 2,-0.4 -0.818 87.5 9.5-156.1 119.1 18.6 -5.6 14.7 60 12 D X E S-CD 36 40B 71 -20,-2.4 -20,-2.5 -2,-0.3 -24,-0.2 -0.954 89.3 -59.2 126.5-142.2 17.8 -8.2 12.1 61 13 D W E S-CD 35 39B 157 -26,-2.7 -26,-1.9 -2,-0.4 2,-0.5 -0.675 93.4 -38.5-151.8 84.7 14.7 -10.3 11.4 62 14 D X E D 0 38B 98 -24,-2.5 -24,-3.0 -28,-0.2 -3,-0.2 -0.805 360.0 360.0 101.4-129.4 13.5 -12.6 14.2 63 15 D W 0 0 216 -2,-0.5 -29,-0.3 -26,-0.2 -26,-0.2 -0.912 360.0 360.0-149.3 360.0 16.0 -14.3 16.4 64 !* 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 65 1 E X 0 0 230 0, 0.0 2,-0.0 0, 0.0 28,-0.0 0.000 360.0 360.0 360.0 163.4 -5.9 15.1 1.3 66 2 E G - 0 0 41 29,-0.3 2,-0.3 28,-0.1 28,-0.2 -0.316 360.0-166.0 -72.2 157.1 -3.5 12.5 2.4 67 3 E A E -E 93 0C 44 26,-1.4 26,-2.8 3,-0.2 3,-0.2 -0.980 49.2 -22.9-146.1 137.0 -4.2 10.1 5.2 68 4 E X E S-E 92 0C 50 -2,-0.3 24,-0.2 24,-0.2 2,-0.2 -0.417 92.6 -67.4 68.5-140.9 -1.9 7.8 7.2 69 5 E A E S+E 91 0C 3 22,-3.1 22,-2.1 26,-0.2 2,-0.3 -0.691 95.1 2.5-156.5 97.0 1.3 6.7 5.6 70 6 E X E S-EF 90 94C 20 24,-2.9 24,-2.5 20,-0.3 2,-0.4 -0.824 87.3 -66.4 129.0-157.9 1.3 4.4 2.5 71 7 E V E S-EF 89 93C 36 18,-2.5 18,-2.9 -2,-0.3 2,-0.4 -0.978 89.7 -23.4-138.0 120.0 -1.5 2.9 0.4 72 8 E X E S-EF 88 92C 62 20,-2.6 20,-2.5 -2,-0.4 2,-0.2 -0.677 95.5 -63.4 91.4-130.7 -3.9 0.2 1.6 73 9 E W E S+EF 87 91C 97 14,-2.6 14,-2.5 -2,-0.4 2,-0.4 -0.755 92.0 6.0-163.9 109.4 -2.8 -1.9 4.6 74 10 E X E S-EF 86 90C 27 16,-2.5 16,-2.9 12,-0.2 2,-0.2 -0.942 87.0 -65.5 126.1-140.0 0.1 -4.4 4.7 75 11 E W E S-EF 85 89C 133 10,-3.0 10,-2.0 -2,-0.4 2,-0.4 -0.728 91.8 -23.1-160.1 97.7 3.0 -5.2 2.3 76 12 E X E S-EF 84 88C 90 12,-3.2 12,-2.8 8,-0.2 2,-0.3 -0.875 93.2 -62.4 101.9-139.1 2.2 -6.9 -1.0 77 13 E W E S+EF 83 87C 161 6,-2.6 6,-2.8 -2,-0.4 2,-0.4 -0.839 91.0 9.0-155.1 120.8 -0.9 -8.9 -1.6 78 14 E X E EF 82 86C 62 8,-2.1 8,-2.5 -2,-0.3 4,-0.2 -0.920 360.0 360.0 122.3-137.8 -2.1 -12.1 0.2 79 15 E W 0 0 167 2,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.560 360.0 360.0-166.8 360.0 -0.8 -13.9 3.2 80 !* 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 81 1 F X 0 0 175 0, 0.0 -2,-2.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 120.8 -0.9 -17.4 -0.4 82 2 F G E -E 78 0C 63 -4,-0.2 2,-0.3 1,-0.1 -4,-0.2 -0.488 360.0 -44.3 74.7-135.1 0.4 -14.8 -3.0 83 3 F A E S-E 77 0C 56 -6,-2.8 -6,-2.6 -2,-0.2 2,-0.4 -0.768 97.5 -26.7-148.9 101.4 3.2 -12.5 -1.9 84 4 F X E S-E 76 0C 112 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.2 -0.866 87.9 -52.8 106.4-132.5 3.4 -10.7 1.5 85 5 F A E S-E 75 0C 29 -10,-2.0 -10,-3.0 -2,-0.4 2,-0.3 -0.970 87.6 -19.6-155.8 122.7 0.5 -9.7 3.7 86 6 F X E S-EF 74 78C 48 -8,-2.5 -8,-2.1 -2,-0.3 2,-0.3 -0.578 94.6 -58.0 88.8-132.9 -2.7 -7.8 3.3 87 7 F V E S-EF 73 77C 50 -14,-2.5 -14,-2.6 -2,-0.3 2,-0.4 -0.826 91.7 -4.3-157.9 114.2 -2.9 -5.4 0.3 88 8 F X E S-EF 72 76C 59 -12,-2.8 -12,-3.2 -2,-0.3 2,-0.3 -0.886 87.7 -60.7 115.2-144.1 -0.7 -2.5 -0.6 89 9 F W E S-EF 71 75C 130 -18,-2.9 -18,-2.5 -2,-0.4 2,-0.4 -0.841 92.1 -22.7-154.1 106.7 2.2 -0.9 1.2 90 10 F X E S-EF 70 74C 53 -16,-2.9 -16,-2.5 -2,-0.3 2,-0.3 -0.764 94.3 -61.2 96.5-136.1 2.0 0.7 4.6 91 11 F W E S+EF 69 73C 69 -22,-2.1 -22,-3.1 -2,-0.4 2,-0.4 -0.834 88.2 8.0-157.2 116.2 -1.4 1.9 5.9 92 12 F X E S-EF 68 72C 67 -20,-2.5 -20,-2.6 -2,-0.3 -24,-0.2 -0.923 89.4 -59.5 130.0-138.2 -3.8 4.5 4.6 93 13 F W E S-EF 67 71C 156 -26,-2.8 -26,-1.4 -2,-0.4 2,-0.5 -0.639 93.3 -37.7-152.8 87.4 -3.9 6.6 1.4 94 14 F X E F 0 70C 98 -24,-2.5 -24,-2.9 -28,-0.2 -3,-0.2 -0.821 360.0 360.0 99.6-132.3 -0.9 8.9 0.7 95 15 F W 0 0 185 -2,-0.5 -29,-0.3 -26,-0.2 -26,-0.2 -0.935 360.0 360.0-147.4 360.0 0.7 10.6 3.6