==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 11-JUN-10 3NGG . COMPND 2 MOLECULE: OMWAPRIN-A; . SOURCE 2 SYNTHETIC: YES; . AUTHOR J.R.BANIGAN,K.MANDAL,M.R.SAWAYA,V.THAMMAVONGSA,A.P.A.HENDRIC . 94 2 8 8 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 6273.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 34 36.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 4.3 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 14 14.9 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 . 2 2.1 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 . 9 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.4 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 . 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 0 PARALLEL BRIDGES PER LADDER . 2 0 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 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 K 0 0 204 0, 0.0 28,-0.1 0, 0.0 19,-0.0 0.000 360.0 360.0 360.0 176.0 25.0 38.4 -5.6 2 6 A K - 0 0 28 1,-0.1 25,-0.1 2,-0.1 2,-0.0 -0.675 360.0-105.9 -93.1 150.5 23.0 37.3 -8.6 3 7 A P S S+ 0 0 92 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.328 72.5 52.3 -75.1 165.8 19.2 37.2 -8.4 4 8 A G S S- 0 0 20 38,-0.1 2,-0.3 -2,-0.0 40,-0.2 -0.236 80.0 -75.9 96.8 170.0 17.1 34.1 -8.2 5 9 A L B -A 43 0A 103 38,-3.0 38,-2.9 -2,-0.1 24,-0.1 -0.772 39.8-109.7-105.8 148.2 16.9 31.1 -6.0 6 10 A a - 0 0 54 -2,-0.3 3,-0.1 36,-0.2 35,-0.0 -0.536 39.5-119.4 -71.1 140.0 19.2 28.0 -6.0 7 11 A P - 0 0 21 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.413 34.3 -89.2 -78.5 159.1 17.3 24.9 -7.2 8 12 A P + 0 0 115 0, 0.0 25,-0.1 0, 0.0 0, 0.0 -0.427 54.9 172.0 -68.3 140.7 16.9 21.8 -5.0 9 13 A R - 0 0 88 -2,-0.1 2,-0.0 -3,-0.1 -3,-0.0 -0.978 37.8 -97.1-142.8 155.9 19.7 19.3 -5.3 10 14 A P - 0 0 84 0, 0.0 23,-0.0 0, 0.0 0, 0.0 -0.332 38.8-118.8 -62.5 160.3 20.9 16.2 -3.7 11 15 A Q S S+ 0 0 122 24,-0.0 24,-0.2 3,-0.0 22,-0.1 0.804 74.4 97.1 -77.2 -29.4 23.5 16.7 -1.1 12 16 A K + 0 0 154 2,-0.1 2,-0.1 23,-0.1 24,-0.1 -0.719 40.5 61.4-109.9 159.7 26.3 14.7 -2.7 13 17 A P S S- 0 0 88 0, 0.0 2,-1.3 0, 0.0 0, 0.0 0.478 71.5-139.4 -71.0 152.4 28.8 14.6 -4.4 14 18 A b + 0 0 25 -2,-0.1 50,-0.1 49,-0.1 -2,-0.1 -0.042 49.1 145.9 -77.1 46.6 30.8 16.9 -2.0 15 19 A V - 0 0 50 -2,-1.3 22,-2.3 48,-0.1 2,-0.5 -0.301 43.4-144.9 -82.3 157.0 32.5 18.9 -4.8 16 20 A K B +b 37 0B 61 20,-0.2 22,-0.2 1,-0.1 3,-0.1 -0.953 27.8 161.9-121.9 107.8 33.4 22.6 -4.6 17 21 A E + 0 0 100 20,-2.7 2,-0.3 -2,-0.5 21,-0.1 0.540 60.8 20.6 -97.1 -12.0 33.0 24.2 -8.0 18 22 A c - 0 0 9 19,-0.2 -1,-0.2 1,-0.1 3,-0.1 -0.984 47.0-147.6-161.3 152.6 32.9 27.9 -7.0 19 23 A K S S- 0 0 178 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.780 85.7 -19.5 -90.9 -47.4 33.8 30.5 -4.4 20 24 A N S > S- 0 0 73 17,-0.0 3,-1.5 11,-0.0 4,-0.4 -0.877 82.5 -76.0-153.4-179.4 30.8 32.9 -5.1 21 25 A D G > S+ 0 0 18 1,-0.3 3,-1.5 -2,-0.3 10,-0.1 0.842 125.3 59.6 -59.8 -30.7 28.2 33.7 -7.7 22 26 A D G 3 S+ 0 0 133 1,-0.3 -1,-0.3 8,-0.1 4,-0.1 0.736 92.4 67.7 -73.4 -18.0 30.8 35.5 -9.8 23 27 A S G < S+ 0 0 61 -3,-1.5 -1,-0.3 2,-0.1 -2,-0.2 0.722 94.6 73.1 -60.8 -27.5 32.8 32.3 -10.1 24 28 A d S < S- 0 0 5 -3,-1.5 6,-0.1 -4,-0.4 2,-0.1 -0.696 90.6-105.5 -98.0 148.9 29.9 30.9 -12.1 25 29 A P S > S- 0 0 89 0, 0.0 3,-2.3 0, 0.0 -1,-0.1 -0.310 71.1 -27.2 -74.4 152.1 29.1 31.8 -15.7 26 30 A G T 3 S- 0 0 67 1,-0.3 -2,-0.1 -4,-0.1 15,-0.0 -0.162 128.0 -13.9 55.1-130.0 26.2 34.0 -16.8 27 31 A Q T 3 S+ 0 0 99 -25,-0.1 -1,-0.3 2,-0.1 13,-0.1 0.486 101.8 127.3 -85.9 0.4 23.2 34.0 -14.5 28 32 A Q < - 0 0 39 -3,-2.3 -4,-0.3 13,-0.1 2,-0.3 -0.268 46.8-147.8 -67.2 144.7 24.4 30.9 -12.6 29 33 A K E -C 40 0B 14 11,-2.6 11,-2.3 -24,-0.1 2,-0.9 -0.748 19.3-118.3-107.5 151.6 24.7 31.1 -8.8 30 34 A c E -C 39 0B 21 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.824 43.1-165.7 -89.5 102.9 27.2 29.3 -6.5 31 35 A a E -C 38 0B 1 7,-2.9 7,-2.5 -2,-0.9 2,-0.4 -0.813 11.8-147.3-106.4 126.5 24.8 27.2 -4.5 32 36 A N E +C 37 0B 67 -2,-0.5 5,-0.2 5,-0.2 3,-0.1 -0.778 20.3 171.6 -91.1 139.1 25.6 25.4 -1.2 33 37 A Y - 0 0 27 3,-2.6 2,-0.8 -2,-0.4 4,-0.1 -0.105 66.9 -82.3-133.3 31.8 24.0 22.1 -0.3 34 38 A G S S+ 0 0 40 2,-0.3 -22,-0.1 1,-0.2 30,-0.1 -0.885 119.3 13.4 106.4-101.7 26.1 21.3 2.8 35 39 A b S S+ 0 0 24 -2,-0.8 2,-0.4 -24,-0.2 -1,-0.2 0.449 120.9 76.6 -85.2 -2.2 29.3 19.7 1.6 36 40 A K - 0 0 2 -25,-0.1 -3,-2.6 29,-0.1 2,-0.5 -0.939 52.4-172.8-117.6 134.2 28.7 20.8 -1.9 37 41 A D E +bC 16 32B 19 -22,-2.3 -20,-2.7 -2,-0.4 2,-0.4 -0.995 25.3 171.5-117.6 118.9 29.1 24.1 -3.7 38 42 A E E - C 0 31B 11 -7,-2.5 -7,-2.9 -2,-0.5 2,-0.4 -0.982 36.9-119.6-134.5 139.1 27.8 23.9 -7.2 39 43 A d E + C 0 30B 13 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.641 44.4 175.1 -73.5 128.9 27.1 26.4 -10.0 40 44 A R E - C 0 29B 66 -11,-2.3 -11,-2.6 -2,-0.4 -16,-0.1 -0.997 38.8-110.3-138.4 147.6 23.4 26.2 -10.9 41 45 A D - 0 0 97 -2,-0.3 -13,-0.1 -13,-0.2 2,-0.1 -0.508 49.6-122.3 -66.0 132.5 20.9 28.0 -13.1 42 46 A P - 0 0 13 0, 0.0 2,-0.6 0, 0.0 -36,-0.2 -0.373 7.6-123.9 -78.4 160.6 18.7 29.9 -10.8 43 47 A I B -A 5 0A 82 -38,-2.9 -38,-3.0 -2,-0.1 2,-0.4 -0.916 25.6-148.9 -98.4 121.9 14.9 29.7 -10.3 44 48 A F - 0 0 106 -2,-0.6 2,-1.2 -40,-0.2 0, 0.0 -0.781 13.3-131.3 -91.6 132.8 13.3 33.1 -10.8 45 49 A V 0 0 126 -2,-0.4 -41,-0.0 1,-0.0 -2,-0.0 -0.728 360.0 360.0 -83.7 93.0 10.2 33.8 -8.9 46 50 A G 0 0 146 -2,-1.2 -3,-0.0 0, 0.0 -1,-0.0 -0.335 360.0 360.0-132.4 360.0 8.0 35.1 -11.8 47 !* 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 48 3 B R 0 0 131 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 126.2 35.6 39.1 4.0 49 4 B P - 0 0 81 0, 0.0 21,-0.5 0, 0.0 2,-0.4 -0.186 360.0-167.9 -66.6 149.9 37.6 38.8 7.2 50 5 B K - 0 0 171 20,-0.1 28,-0.1 19,-0.1 19,-0.0 -0.999 14.7-134.0-137.9 125.4 40.7 36.5 7.4 51 6 B K - 0 0 33 -2,-0.4 25,-0.0 1,-0.1 19,-0.0 -0.457 34.5 -92.4 -79.0 156.4 42.5 35.4 10.6 52 7 B P S S+ 0 0 97 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.267 79.0 50.9 -62.5 157.1 46.3 35.5 10.9 53 8 B G S S- 0 0 27 38,-0.1 2,-0.3 2,-0.0 40,-0.2 -0.264 77.2 -80.2 104.4 165.0 48.4 32.4 10.1 54 9 B L B -D 92 0C 104 38,-2.8 38,-2.7 -2,-0.1 24,-0.1 -0.774 40.6-114.1 -98.7 149.5 49.0 29.8 7.4 55 10 B e - 0 0 51 -2,-0.3 3,-0.1 36,-0.2 -2,-0.0 -0.601 34.5-117.8 -79.5 141.4 46.9 26.7 6.9 56 11 B P - 0 0 23 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.389 36.8 -89.0 -76.1 159.8 48.7 23.4 7.5 57 12 B P + 0 0 116 0, 0.0 25,-0.1 0, 0.0 0, 0.0 -0.471 55.9 173.6 -69.5 138.8 49.2 20.9 4.8 58 13 B R - 0 0 97 -2,-0.2 2,-0.1 -3,-0.1 -3,-0.0 -0.982 36.7-102.1-142.3 155.1 46.3 18.4 4.5 59 14 B P - 0 0 79 0, 0.0 23,-0.0 0, 0.0 0, 0.0 -0.427 31.1-131.5 -66.5 151.5 45.1 15.6 2.3 60 15 B Q + 0 0 96 -2,-0.1 22,-0.1 3,-0.0 25,-0.1 0.878 68.8 98.7 -73.0 -38.6 42.4 16.7 -0.1 61 16 B K + 0 0 145 2,-0.1 2,-0.1 23,-0.1 24,-0.0 -0.766 49.7 51.5-111.3 155.0 40.0 13.9 0.6 62 17 B P S S- 0 0 109 0, 0.0 2,-0.3 0, 0.0 -1,-0.0 0.416 84.3-133.7 -69.2 146.5 37.7 13.1 2.1 63 18 B f + 0 0 36 -2,-0.1 2,-0.3 22,-0.1 22,-0.2 -0.544 42.3 147.9 -72.2 132.1 35.7 16.1 0.8 64 19 B V - 0 0 54 -2,-0.3 22,-2.0 -50,-0.1 2,-0.5 -0.957 39.1-141.3-156.1 154.4 33.8 17.9 3.6 65 20 B K B +e 86 0D 28 -2,-0.3 22,-0.2 20,-0.2 3,-0.1 -0.941 26.5 163.6-125.3 109.2 32.8 21.5 4.3 66 21 B E + 0 0 100 20,-2.9 2,-0.3 -2,-0.5 21,-0.2 0.546 64.7 12.6 -94.0 -14.5 33.1 22.4 7.9 67 22 B g - 0 0 12 19,-0.3 -1,-0.2 1,-0.1 3,-0.1 -0.981 49.6-142.3-163.5 156.2 33.0 26.2 7.5 68 23 B K S S- 0 0 154 1,-0.4 2,-0.3 -2,-0.3 -1,-0.1 0.798 85.9 -13.0 -95.5 -46.8 32.3 29.1 5.3 69 24 B N S > S- 0 0 64 17,-0.0 3,-1.8 11,-0.0 4,-0.4 -0.877 83.0 -81.6-149.8 176.0 35.1 31.5 6.4 70 25 B D G > S+ 0 0 13 -21,-0.5 3,-1.8 1,-0.3 -20,-0.1 0.849 122.7 61.4 -59.4 -31.6 37.6 31.8 9.2 71 26 B D G 3 S+ 0 0 101 -22,-0.3 -1,-0.3 1,-0.3 4,-0.1 0.677 94.2 65.7 -70.9 -13.2 35.0 33.4 11.6 72 27 B S G < S+ 0 0 65 -3,-1.8 -1,-0.3 2,-0.1 -2,-0.2 0.640 92.8 76.4 -69.7 -23.8 33.0 30.1 11.3 73 28 B h S < S- 0 0 6 -3,-1.8 6,-0.1 -4,-0.4 2,-0.0 -0.707 90.9-103.6 -97.5 149.2 35.8 28.3 13.0 74 29 B P S > S- 0 0 88 0, 0.0 3,-2.2 0, 0.0 -1,-0.1 -0.316 72.5 -28.1 -73.9 150.0 36.5 28.4 16.8 75 30 B G T 3 S- 0 0 70 1,-0.3 -2,-0.1 -4,-0.1 15,-0.0 -0.222 128.0 -13.9 58.8-129.2 39.2 30.5 18.4 76 31 B Q T 3 S+ 0 0 130 2,-0.1 -1,-0.3 15,-0.0 13,-0.1 0.436 101.0 127.8 -85.4 -2.2 42.3 31.0 16.2 77 32 B Q < - 0 0 42 -3,-2.2 -4,-0.3 13,-0.1 2,-0.3 -0.284 47.6-145.2 -67.1 145.5 41.3 28.3 13.7 78 33 B K E -F 89 0D 18 11,-2.5 11,-2.4 -24,-0.1 2,-1.0 -0.744 18.4-121.0-103.6 149.8 41.1 29.1 10.0 79 34 B g E -F 88 0D 18 -2,-0.3 2,-0.5 9,-0.2 9,-0.2 -0.811 42.5-164.2 -89.1 99.1 38.7 27.8 7.4 80 35 B e E -F 87 0D 1 7,-2.8 7,-2.4 -2,-1.0 2,-0.4 -0.746 10.4-144.9-100.2 127.9 41.2 26.2 5.1 81 36 B N E +F 86 0D 83 -2,-0.5 5,-0.2 5,-0.2 3,-0.1 -0.773 22.2 170.9 -90.1 137.4 40.5 25.1 1.6 82 37 B Y - 0 0 38 3,-2.8 2,-0.7 -2,-0.4 4,-0.1 -0.112 66.5 -81.4-131.7 33.6 42.1 22.1 0.0 83 38 B G S S+ 0 0 33 2,-0.3 -1,-0.1 1,-0.2 -22,-0.0 -0.898 119.2 12.2 105.1-106.6 40.1 21.8 -3.2 84 39 B f S S+ 0 0 10 -2,-0.7 2,-0.4 -3,-0.1 -1,-0.2 0.630 121.6 77.4 -77.1 -13.2 36.8 20.1 -2.5 85 40 B K - 0 0 5 -22,-0.2 -3,-2.8 -25,-0.1 2,-0.4 -0.846 52.1-172.5-109.3 137.2 37.3 20.4 1.2 86 41 B D E +eF 65 81D 9 -22,-2.0 -20,-2.9 -2,-0.4 2,-0.4 -0.999 24.5 172.5-117.0 120.0 36.9 23.4 3.6 87 42 B E E - F 0 80D 11 -7,-2.4 -7,-2.8 -2,-0.4 2,-0.4 -0.993 35.7-119.2-133.9 138.5 38.2 22.4 7.1 88 43 B h E + F 0 79D 13 -2,-0.4 2,-0.3 -9,-0.2 -9,-0.2 -0.609 44.6 173.6 -74.5 131.3 38.8 24.3 10.3 89 44 B R E - F 0 78D 70 -11,-2.4 -11,-2.5 -2,-0.4 -16,-0.0 -0.991 38.9-107.4-141.1 147.3 42.5 24.0 11.2 90 45 B D - 0 0 111 -2,-0.3 -13,-0.1 -13,-0.2 2,-0.1 -0.527 49.2-121.5 -64.8 136.1 44.9 25.4 13.8 91 46 B P - 0 0 20 0, 0.0 2,-0.5 0, 0.0 -36,-0.2 -0.358 7.9-126.9 -80.9 161.5 47.1 27.9 12.0 92 47 B I B -D 54 0C 81 -38,-2.7 -38,-2.8 -2,-0.1 2,-0.5 -0.924 23.5-158.0-101.6 126.3 50.9 27.9 11.6 93 48 B F - 0 0 101 -2,-0.5 2,-1.1 -40,-0.2 0, 0.0 -0.922 11.4-142.4-107.0 133.3 52.4 31.2 12.7 94 49 B V 0 0 127 -2,-0.5 -41,-0.0 0, 0.0 -2,-0.0 -0.737 360.0 360.0 -96.5 84.6 55.9 32.2 11.3 95 50 B G 0 0 146 -2,-1.1 0, 0.0 0, 0.0 0, 0.0 -0.281 360.0 360.0-111.9 360.0 57.5 33.8 14.4