==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-JUL-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 08-JUN-11 3ZQ8 . COMPND 2 MOLECULE: VAL-GRAMICIDIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: BREVIBACILLUS BREVIS; . AUTHOR N.HOEFER,D.ARAGAO,M.CAFFREY . 60 4 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4292.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 47 78.3 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 . 47 78.3 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 . 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 . 2 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 2 0 0 1 1 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 0 189 0, 0.0 30,-2.9 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 133.2 7.7 -15.1 -27.2 2 2 A G E -A 30 0A 55 28,-0.2 2,-0.3 3,-0.0 28,-0.3 -0.452 360.0 -74.3 84.1-143.9 6.5 -16.9 -24.1 3 3 A A E S+A 29 0A 47 26,-2.4 26,-2.7 3,-0.2 2,-0.3 -0.998 80.7 16.3-155.8 147.1 3.1 -16.2 -22.6 4 4 A X E S-A 28 0A 71 -2,-0.3 24,-0.2 24,-0.2 2,-0.1 -0.726 91.8 -67.6 95.5-144.2 1.2 -13.5 -20.7 5 5 A A E S-A 27 0A 1 22,-3.6 22,-2.0 -2,-0.3 2,-0.3 -0.601 94.4 -20.7-153.9 87.4 2.5 -10.0 -20.2 6 6 A X E S-AB 26 30A 37 24,-2.9 24,-2.9 20,-0.3 2,-0.4 -0.836 89.8 -54.4 118.0-150.5 5.7 -9.6 -18.2 7 7 A V E S-AB 25 29A 37 18,-2.1 18,-2.8 -2,-0.3 2,-0.4 -0.987 89.5 -21.7-140.8 125.7 7.2 -11.9 -15.6 8 8 A X E S-AB 24 28A 70 20,-2.7 20,-2.9 -2,-0.4 16,-0.2 -0.675 94.9 -59.4 87.7-130.2 5.7 -13.4 -12.4 9 9 A W E S-AB 23 27A 75 14,-2.9 14,-2.7 -2,-0.4 2,-0.4 -0.732 93.5 -0.8-159.6 108.2 2.6 -11.8 -10.8 10 10 A X E S-AB 22 26A 4 16,-2.6 16,-3.0 12,-0.3 12,-0.2 -0.945 86.3 -64.7 124.0-141.1 2.5 -8.2 -9.6 11 11 A W E S-AB 21 25A 53 10,-3.4 10,-2.0 -2,-0.4 2,-0.4 -0.657 91.3 -18.2-161.8 90.1 4.9 -5.3 -9.4 12 12 A X E S-AB 20 24A 89 12,-3.2 12,-2.6 8,-0.2 2,-0.2 -0.905 92.2 -55.7 114.3-136.9 8.0 -5.5 -7.2 13 13 A W E S-AB 19 23A 149 6,-3.3 6,-2.2 -2,-0.4 2,-0.4 -0.732 92.0 -13.5-157.0 89.0 8.7 -7.9 -4.3 14 14 A X E AB 18 22A 69 8,-2.6 8,-2.6 4,-0.2 4,-0.2 -0.950 360.0 360.0 129.4-130.2 6.4 -8.3 -1.2 15 15 A W 0 0 99 2,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.629 360.0 360.0-164.4 360.0 3.4 -6.2 0.1 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 0 170 0, 0.0 -2,-2.8 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 121.8 7.0 -5.8 3.6 18 2 B G E -A 14 0A 66 -4,-0.2 2,-0.3 -3,-0.1 -4,-0.2 -0.432 360.0 -47.3 70.6-136.5 9.6 -5.3 0.8 19 3 B A E S-A 13 0A 52 -6,-2.2 -6,-3.3 -2,-0.2 2,-0.3 -0.942 95.2 -23.8-143.8 120.9 8.5 -3.0 -2.1 20 4 B X E S-A 12 0A 53 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.2 -0.662 92.0 -53.5 90.2-134.1 5.3 -2.9 -4.1 21 5 B A E S-A 11 0A 0 -10,-2.0 -10,-3.4 -2,-0.3 -6,-0.3 -0.963 88.5 -13.1-152.2 133.8 3.0 -6.0 -4.4 22 6 B X E S-AB 10 14A 38 -8,-2.6 -8,-2.6 -2,-0.3 2,-0.4 -0.502 91.4 -59.5 82.1-146.3 3.5 -9.7 -5.4 23 7 B V E S-AB 9 13A 39 -14,-2.7 -14,-2.9 -10,-0.2 2,-0.4 -0.925 91.4 -5.8-143.9 118.9 6.6 -10.8 -7.3 24 8 B X E S-AB 8 12A 56 -12,-2.6 -12,-3.2 -2,-0.4 2,-0.2 -0.852 88.7 -65.8 111.8-145.4 8.0 -9.6 -10.6 25 9 B W E S-AB 7 11A 85 -18,-2.8 -18,-2.1 -2,-0.4 2,-0.4 -0.716 92.9 -16.5-154.8 105.2 6.5 -7.2 -13.0 26 10 B X E S-AB 6 10A 1 -16,-3.0 -16,-2.6 -20,-0.3 2,-0.3 -0.872 94.3 -55.8 105.4-136.0 3.3 -8.0 -14.9 27 11 B W E S-AB 5 9A 91 -22,-2.0 -22,-3.6 -2,-0.4 2,-0.4 -0.967 88.3 -13.1-156.4 117.1 1.8 -11.5 -15.2 28 12 B X E S-AB 4 8A 94 -20,-2.9 -20,-2.7 -2,-0.3 -24,-0.2 -0.751 92.8 -56.7 103.0-131.8 3.3 -14.8 -16.6 29 13 B W E S-AB 3 7A 152 -26,-2.7 -26,-2.4 -2,-0.4 2,-0.4 -0.506 95.4 -19.4-158.1 86.1 6.5 -15.2 -18.6 30 14 B X E AB 2 6A 65 -24,-2.9 -24,-2.9 -28,-0.3 -28,-0.2 -0.902 360.0 360.0 121.7-145.3 6.9 -13.2 -21.8 31 15 B W 0 0 138 -30,-2.9 -26,-0.2 -2,-0.4 -3,-0.1 -0.913 360.0 360.0-151.0 360.0 4.3 -11.6 -24.1 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 0 231 0, 0.0 28,-0.0 0, 0.0 2,-0.0 0.000 360.0 360.0 360.0 164.0 -5.7 0.4 -29.8 34 2 C G - 0 0 41 29,-0.4 2,-0.4 28,-0.1 28,-0.2 -0.297 360.0-158.7 -67.6 153.5 -4.9 -1.7 -26.6 35 3 C A E -C 61 0B 46 26,-2.0 26,-2.6 3,-0.2 3,-0.1 -0.984 51.1 -36.0-139.4 129.6 -2.3 -0.5 -24.3 36 4 C X E S-C 60 0B 44 -2,-0.4 2,-0.2 24,-0.2 24,-0.2 -0.374 93.5 -63.3 62.6-132.3 -0.4 -2.6 -21.7 37 5 C A E S+C 59 0B 0 22,-2.9 22,-2.5 26,-0.2 2,-0.3 -0.714 92.3 4.1-159.5 105.5 -2.5 -5.3 -20.1 38 6 C X E S-CD 58 62B 33 24,-2.6 24,-2.4 20,-0.3 2,-0.4 -0.847 83.8 -69.1 129.8-154.3 -5.5 -4.8 -17.9 39 7 C V E S-CD 57 61B 33 18,-2.4 18,-2.8 -2,-0.3 2,-0.4 -0.963 90.9 -25.4-142.3 116.0 -7.6 -1.9 -16.8 40 8 C X E S-CD 56 60B 72 20,-2.4 20,-2.1 -2,-0.4 16,-0.3 -0.678 98.5 -57.1 84.7-137.5 -6.2 0.7 -14.3 41 9 C W E S+CD 55 59B 70 14,-2.4 14,-3.2 -2,-0.4 2,-0.4 -0.815 90.3 6.3-153.5 115.3 -3.4 -0.5 -12.0 42 10 C X E S-CD 54 58B 2 16,-2.3 16,-2.8 -2,-0.3 12,-0.2 -0.959 86.1 -68.9 127.3-140.6 -3.2 -3.3 -9.5 43 11 C W E S-CD 53 57B 68 10,-3.7 10,-2.1 -2,-0.4 2,-0.4 -0.490 95.5 -17.2-159.5 78.4 -5.6 -6.1 -8.6 44 12 C X E S-CD 52 56B 60 12,-2.8 12,-2.7 8,-0.3 2,-0.2 -0.944 90.1 -60.7 122.6-141.2 -8.7 -4.9 -6.8 45 13 C W E S-CD 51 55B 147 6,-3.3 6,-1.8 -2,-0.4 2,-0.4 -0.724 93.2 -10.2-159.2 88.3 -9.7 -1.6 -5.1 46 14 C X E CD 50 54B 69 8,-2.6 8,-2.6 -2,-0.2 4,-0.2 -0.965 360.0 360.0 129.4-133.1 -7.7 -0.4 -2.1 47 15 C W 0 0 110 2,-2.8 6,-0.2 -2,-0.4 5,-0.1 -0.667 360.0 360.0-163.9 360.0 -5.1 -2.1 0.1 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 0 168 0, 0.0 -2,-2.8 0, 0.0 -4,-0.1 0.000 360.0 360.0 360.0 150.2 -9.2 -1.0 3.3 50 2 D G E -C 46 0B 71 -4,-0.2 2,-0.3 -6,-0.1 -4,-0.2 -0.316 360.0 -57.5 63.0-138.3 -11.3 -2.3 0.3 51 3 D A E S-C 45 0B 50 -6,-1.8 -6,-3.3 3,-0.1 2,-0.2 -0.998 91.0 -17.9-150.0 132.8 -10.1 -5.5 -1.3 52 4 D X E S-C 44 0B 88 -2,-0.3 2,-0.3 -8,-0.2 -8,-0.3 -0.448 95.9 -54.9 73.9-133.7 -6.9 -6.6 -3.0 53 5 D A E S-C 43 0B 3 -10,-2.1 -10,-3.7 -6,-0.2 -6,-0.3 -0.998 83.7 -11.3-151.3 135.6 -4.6 -3.8 -4.1 54 6 D X E S-CD 42 46B 31 -8,-2.6 -8,-2.6 -2,-0.3 -12,-0.2 -0.444 90.2 -58.3 88.0-147.8 -4.6 -0.6 -6.1 55 7 D V E S-CD 41 45B 41 -14,-3.2 -14,-2.4 -10,-0.2 2,-0.3 -0.674 98.7 -12.8-145.9 85.6 -7.3 0.4 -8.5 56 8 D X E S-CD 40 44B 31 -12,-2.7 -12,-2.8 -16,-0.3 2,-0.4 -0.932 86.9 -60.9 127.9-150.5 -8.1 -2.0 -11.3 57 9 D W E S-CD 39 43B 113 -18,-2.8 -18,-2.4 -2,-0.3 -14,-0.2 -0.979 91.0 -26.2-144.4 123.3 -6.4 -5.1 -12.8 58 10 D X E S-CD 38 42B 2 -16,-2.8 -16,-2.3 -2,-0.4 2,-0.3 -0.545 96.1 -65.7 76.1-134.8 -2.9 -5.3 -14.3 59 11 D W E S+CD 37 41B 85 -22,-2.5 -22,-2.9 -2,-0.2 2,-0.4 -0.857 89.1 10.4-159.2 122.1 -1.8 -1.9 -15.8 60 12 D X E S-CD 36 40B 61 -20,-2.1 -20,-2.4 -2,-0.3 2,-0.3 -0.917 89.9 -56.6 123.3-139.9 -3.1 0.1 -18.7 61 13 D W E S-CD 35 39B 162 -26,-2.6 -26,-2.0 -2,-0.4 2,-0.4 -0.759 92.2 -35.1-155.5 93.9 -6.2 -0.2 -20.9 62 14 D X E D 0 38B 86 -24,-2.4 -24,-2.6 -2,-0.3 -3,-0.2 -0.772 360.0 360.0 97.8-127.9 -7.0 -3.4 -22.8 63 15 D W 0 0 129 -2,-0.4 -29,-0.4 -26,-0.2 -26,-0.2 -0.909 360.0 360.0-152.9 360.0 -4.2 -5.4 -24.2