==== 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 ANTIMICROBIAL PROTEIN 18-MAR-09 3GNY . COMPND 2 MOLECULE: NEUTROPHIL DEFENSIN 1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.PAZGIER,W-Y.LU . 60 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4226.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 42 70.0 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 . 30 50.0 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 3.3 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 . 8 13.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 6.7 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 2 0 1 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 0 1 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 A 0 0 106 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 168.1 17.1 4.5 12.3 2 2 A a - 0 0 58 28,-0.2 2,-0.4 33,-0.1 28,-0.2 -0.852 360.0-164.8-109.4 154.9 13.8 5.9 11.1 3 3 A Y E -A 29 0A 114 26,-2.7 26,-3.1 -2,-0.3 2,-0.6 -0.997 23.5-132.8-139.2 138.4 13.0 7.4 7.8 4 4 A b E -A 28 0A 25 -2,-0.4 2,-0.4 24,-0.2 24,-0.2 -0.822 43.8-172.5 -83.3 125.3 10.2 9.5 6.2 5 5 A R E -A 27 0A 62 22,-2.8 22,-2.9 -2,-0.6 14,-0.1 -0.948 20.2-131.9-129.1 142.9 9.5 7.7 2.9 6 6 A I S S+ 0 0 67 -2,-0.4 20,-0.1 20,-0.2 -2,-0.0 -0.993 90.0 5.9-125.4 132.8 7.5 8.1 -0.3 7 7 A P S S- 0 0 127 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.997 126.0 -37.0 -91.7 -10.5 5.7 6.0 -1.5 8 8 A A - 0 0 51 19,-0.1 -2,-0.1 -4,-0.1 21,-0.1 -0.984 62.3 -77.4-164.7 161.8 6.0 3.4 1.3 9 9 A c - 0 0 35 -2,-0.3 2,-0.2 -4,-0.1 6,-0.1 -0.324 52.1-126.0 -62.6 158.4 8.2 1.8 4.0 10 10 A I > - 0 0 94 1,-0.2 3,-2.1 4,-0.1 -1,-0.1 -0.543 38.5 -60.1-106.5 171.2 10.6 -0.8 2.7 11 11 A A T 3 S+ 0 0 100 1,-0.3 -1,-0.2 -2,-0.2 3,-0.1 -0.193 124.2 25.2 -47.0 132.0 11.3 -4.4 3.5 12 12 A G T 3 S+ 0 0 84 1,-0.3 2,-0.3 -3,-0.1 -1,-0.3 0.391 106.7 98.5 90.0 -3.2 12.4 -4.8 7.1 13 13 A E < - 0 0 39 -3,-2.1 2,-0.4 16,-0.0 -1,-0.3 -0.808 56.8-150.9-114.6 157.4 10.6 -1.7 8.2 14 14 A R - 0 0 145 16,-2.8 16,-2.3 -2,-0.3 2,-0.6 -0.948 24.9-116.0-122.1 146.4 7.2 -1.0 9.9 15 15 A R E +B 29 0A 134 -2,-0.4 14,-0.2 14,-0.2 3,-0.1 -0.728 35.6 168.4 -81.2 121.9 5.1 2.2 9.5 16 16 A Y E - 0 0 89 12,-3.1 37,-1.0 -2,-0.6 2,-0.3 0.465 60.1 -44.6-110.4 -7.0 4.8 4.0 12.8 17 17 A G E -BC 28 52A 15 11,-1.1 11,-2.5 35,-0.2 2,-0.3 -0.949 64.7 -69.8 173.7-150.8 3.3 7.3 11.6 18 18 A T E -BC 27 51A 34 33,-2.3 33,-3.2 -2,-0.3 2,-0.4 -0.970 23.9-148.6-139.8 142.6 3.3 10.1 9.1 19 19 A b E -BC 26 50A 0 7,-2.4 7,-2.5 -2,-0.3 2,-0.5 -0.926 5.2-153.3-111.7 147.8 5.6 13.0 8.2 20 20 A I E +BC 25 49A 79 29,-3.0 29,-1.9 -2,-0.4 2,-0.3 -0.984 39.2 139.1-116.8 116.7 4.5 16.3 6.7 21 21 A Y E > +BC 24 48A 48 3,-2.2 3,-1.9 -2,-0.5 27,-0.1 -0.955 59.5 4.9-164.7 134.4 7.3 17.8 4.7 22 22 A Q T 3 S- 0 0 127 25,-0.7 3,-0.1 -2,-0.3 26,-0.1 0.820 126.4 -59.0 56.5 35.2 7.7 19.7 1.4 23 23 A G T 3 S+ 0 0 82 1,-0.2 2,-0.3 0, 0.0 -1,-0.3 0.593 117.5 101.8 74.4 10.3 4.0 19.8 0.9 24 24 A R E < S- B 0 21A 142 -3,-1.9 -3,-2.2 -18,-0.0 2,-0.4 -0.864 70.8-119.4-127.4 157.0 3.7 16.1 0.9 25 25 A L E - B 0 20A 122 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.818 32.6-171.8 -89.9 136.9 2.7 13.2 3.2 26 26 A W E - B 0 19A 55 -7,-2.5 -7,-2.4 -2,-0.4 2,-0.4 -0.935 26.2-115.1-127.6 146.9 5.3 10.6 4.0 27 27 A A E -AB 5 18A 4 -22,-2.9 -22,-2.8 -2,-0.3 2,-0.7 -0.703 26.0-137.0 -75.8 133.2 5.3 7.2 5.8 28 28 A F E -AB 4 17A 7 -11,-2.5 -12,-3.1 -2,-0.4 -11,-1.1 -0.867 32.2-172.9 -92.3 115.7 7.3 7.3 9.0 29 29 A c E AB 3 15A 0 -26,-3.1 -26,-2.7 -2,-0.7 -14,-0.2 -0.903 360.0 360.0-122.0 133.5 9.2 4.0 8.9 30 30 A a 0 0 59 -16,-2.3 -16,-2.8 -2,-0.4 -28,-0.2 -0.972 360.0 360.0-135.2 360.0 11.4 2.3 11.4 31 !* 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 32 1 B A 0 0 107 0, 0.0 2,-0.3 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.4 19.8 13.6 7.1 33 2 B d - 0 0 42 28,-0.2 2,-0.4 -29,-0.1 28,-0.2 -0.783 360.0-161.1-102.2 154.7 16.6 14.9 8.6 34 3 B Y E -D 60 0A 123 26,-2.5 26,-3.1 -2,-0.3 2,-0.5 -0.994 21.3-130.2-139.1 137.2 15.4 14.1 12.1 35 4 B e E -D 59 0A 24 -2,-0.4 2,-0.4 24,-0.2 24,-0.2 -0.802 43.5-175.1 -80.7 122.7 12.1 14.1 14.0 36 5 B R E -D 58 0A 68 22,-3.0 22,-2.7 -2,-0.5 14,-0.1 -0.945 21.5-132.8-130.1 144.4 12.9 16.0 17.3 37 6 B I S S+ 0 0 85 -2,-0.4 20,-0.1 20,-0.2 2,-0.0 -0.979 89.0 8.9-121.4 138.9 11.3 17.0 20.6 38 7 B P S S- 0 0 126 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.987 125.0 -42.8 -86.2 -18.8 11.4 19.8 21.9 39 8 B A - 0 0 58 19,-0.1 -2,-0.1 -2,-0.0 21,-0.1 -0.961 64.3 -72.4-164.4 166.3 12.9 21.7 18.9 40 9 B f - 0 0 34 -2,-0.3 2,-0.2 -4,-0.1 6,-0.1 -0.289 53.1-115.2 -66.4 156.1 15.5 21.6 16.1 41 10 B I > - 0 0 94 1,-0.1 3,-2.4 4,-0.1 -1,-0.1 -0.588 42.7 -74.9 -94.1 160.9 19.1 22.0 17.1 42 11 B A T 3 S+ 0 0 103 1,-0.3 -1,-0.1 -2,-0.2 3,-0.1 -0.241 123.7 33.8 -49.9 135.8 21.3 24.9 16.1 43 12 B G T 3 S+ 0 0 86 1,-0.4 2,-0.3 -3,-0.1 -1,-0.3 0.266 107.6 86.4 94.3 -10.3 22.4 24.5 12.5 44 13 B E < - 0 0 26 -3,-2.4 -1,-0.4 16,-0.0 2,-0.3 -0.776 61.6-151.6-111.3 162.2 19.0 22.9 11.6 45 14 B R - 0 0 174 16,-2.4 16,-2.4 -2,-0.3 2,-0.6 -0.933 25.6-110.7-125.4 158.3 15.7 24.4 10.5 46 15 B R E + E 0 60A 139 -2,-0.3 14,-0.2 14,-0.2 3,-0.1 -0.785 38.9 166.4 -88.9 117.3 12.2 23.0 11.0 47 16 B Y E - 0 0 116 12,-2.8 -25,-0.7 -2,-0.6 2,-0.3 0.397 60.8 -31.2-110.2 -1.5 10.8 22.0 7.7 48 17 B G E -CE 21 59A 13 11,-1.2 11,-2.5 -27,-0.1 2,-0.3 -0.949 65.4 -79.8 177.6-157.3 7.8 20.0 8.8 49 18 B T E -CE 20 58A 31 -29,-1.9 -29,-3.0 -2,-0.3 2,-0.4 -0.991 20.4-149.4-140.0 139.5 6.2 17.7 11.4 50 19 B e E -CE 19 57A 0 7,-2.5 7,-2.3 -2,-0.3 2,-0.5 -0.904 8.6-160.8-107.3 142.5 6.3 14.0 12.3 51 20 B I E +CE 18 56A 71 -33,-3.2 -33,-2.3 -2,-0.4 2,-0.3 -0.975 32.1 132.5-120.6 114.3 3.3 12.2 13.8 52 21 B Y E > +CE 17 55A 34 3,-2.2 3,-1.7 -2,-0.5 -35,-0.2 -0.977 59.6 16.2-160.7 154.1 4.0 9.0 15.6 53 22 B Q T 3 S- 0 0 132 -37,-1.0 3,-0.1 -2,-0.3 -36,-0.1 0.833 128.6 -63.1 55.0 33.8 3.3 7.1 18.8 54 23 B G T 3 S+ 0 0 85 1,-0.2 2,-0.3 -3,-0.0 -1,-0.3 0.637 114.8 110.8 68.3 19.0 0.4 9.6 19.2 55 24 B R E < - E 0 52A 127 -3,-1.7 -3,-2.2 2,-0.0 2,-0.4 -0.881 65.3-125.7-128.9 154.7 2.9 12.5 19.5 56 25 B L E - E 0 51A 121 -2,-0.3 2,-0.3 -5,-0.2 -5,-0.2 -0.839 28.3-178.1-101.8 134.2 4.0 15.5 17.5 57 26 B W E - E 0 50A 33 -7,-2.3 -7,-2.5 -2,-0.4 2,-0.3 -0.950 29.9-113.5-130.3 146.6 7.7 16.1 16.6 58 27 B A E -DE 36 49A 4 -22,-2.7 -22,-3.0 -2,-0.3 2,-0.7 -0.637 26.2-137.0 -74.8 137.3 9.5 18.8 14.7 59 28 B F E -DE 35 48A 12 -11,-2.5 -12,-2.8 -2,-0.3 -11,-1.2 -0.900 31.1-172.4 -99.7 114.1 11.0 17.6 11.4 60 29 B f E DE 34 46A 0 -26,-3.1 -26,-2.5 -2,-0.7 -14,-0.2 -0.881 360.0 360.0-118.1 133.2 14.5 19.1 11.3 61 30 B d 0 0 54 -16,-2.4 -16,-2.4 -2,-0.4 -28,-0.2 -0.956 360.0 360.0-135.7 360.0 17.0 19.2 8.5