==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 04-DEC-01 1KJ6 . COMPND 2 MOLECULE: BETA-DEFENSIN 3; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR D.J.SCHIBLI,H.N.HUNTER,V.ASEYEV,T.D.STARNER,J.M.WIENCEK, . 45 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4090.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 17 37.8 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 . 10 22.2 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 . 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 . 2 4.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 4 8.9 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 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 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 1 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 0 ANTIPARALLEL BRIDGES PER LADDER . 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 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 G 0 0 136 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0-163.0 -23.5 -1.8 -6.7 2 2 A I - 0 0 149 2,-0.0 2,-0.3 1,-0.0 0, 0.0 -0.751 360.0-137.9 -94.8 137.2 -21.1 -3.6 -4.5 3 3 A I + 0 0 134 -2,-0.4 3,-0.0 1,-0.1 -1,-0.0 -0.734 33.2 157.4 -95.4 141.1 -17.9 -1.9 -3.3 4 4 A N + 0 0 120 -2,-0.3 2,-0.3 0, 0.0 -1,-0.1 0.390 46.7 98.2-136.6 -9.3 -14.5 -3.7 -3.2 5 5 A T + 0 0 85 1,-0.1 -2,-0.0 2,-0.0 0, 0.0 -0.639 28.3 152.6 -88.0 143.2 -12.0 -0.8 -3.4 6 6 A L >> + 0 0 45 -2,-0.3 3,-2.3 -3,-0.0 4,-0.7 -0.055 12.8 144.7-161.8 42.8 -10.4 0.5 -0.2 7 7 A Q T 34 + 0 0 104 1,-0.3 25,-1.2 2,-0.2 4,-0.2 0.525 68.1 76.3 -64.8 -2.9 -7.0 2.0 -1.2 8 8 A K T 34 S+ 0 0 136 1,-0.2 -1,-0.3 23,-0.1 23,-0.1 0.640 121.0 4.1 -82.1 -15.8 -7.8 4.6 1.5 9 9 A Y T <> S+ 0 0 123 -3,-2.3 4,-1.8 2,-0.0 3,-0.4 0.124 90.8 118.9-154.8 21.4 -6.9 2.0 4.2 10 10 A Y H X S+ 0 0 96 -4,-0.7 4,-0.7 1,-0.3 -3,-0.1 0.832 90.9 39.3 -62.0 -31.2 -5.7 -1.0 2.3 11 11 A a H > S+ 0 0 25 21,-0.3 4,-0.8 -4,-0.2 -1,-0.3 0.511 113.9 56.5 -93.6 -8.2 -2.4 -0.6 4.0 12 12 A R H 4 S+ 0 0 211 -3,-0.4 -2,-0.2 2,-0.2 -1,-0.2 0.642 106.0 49.3 -94.7 -20.2 -4.2 0.3 7.3 13 13 A V H < S- 0 0 86 -4,-1.8 -2,-0.2 1,-0.0 -3,-0.1 0.785 146.3 -26.4 -88.3 -32.1 -6.2 -2.9 7.4 14 14 A R H < S+ 0 0 176 -4,-0.7 -2,-0.2 -5,-0.2 -3,-0.1 0.100 94.3 138.5-174.8 36.2 -3.2 -5.2 6.8 15 15 A G < - 0 0 28 -4,-0.8 -4,-0.1 -6,-0.2 -3,-0.1 0.441 36.2-148.1 -68.3-146.6 -0.6 -3.4 4.9 16 16 A G - 0 0 59 1,-0.4 2,-0.2 26,-0.1 26,-0.2 0.033 50.8 -5.7-149.3 -97.8 3.2 -3.6 5.6 17 17 A R E -A 41 0A 92 24,-2.1 24,-1.7 -2,-0.0 -1,-0.4 -0.580 56.0-129.5-110.3 174.5 5.8 -0.9 5.1 18 18 A b E -A 40 0A 65 22,-0.2 2,-0.2 -2,-0.2 22,-0.2 -0.983 12.1-145.7-129.8 139.4 5.8 2.6 3.7 19 19 A A E -A 39 0A 7 20,-2.1 20,-0.5 -2,-0.4 4,-0.1 -0.638 12.8-138.6-100.1 158.7 8.1 4.2 1.1 20 20 A V S S- 0 0 112 2,-0.3 -1,-0.1 -2,-0.2 3,-0.1 0.856 91.5 -18.3 -82.6 -38.5 9.3 7.8 1.0 21 21 A L S S+ 0 0 127 1,-0.5 2,-0.3 17,-0.1 -2,-0.1 0.534 130.8 20.5-130.6 -68.3 8.9 8.2 -2.8 22 22 A S S S- 0 0 86 1,-0.1 -1,-0.5 16,-0.1 -2,-0.3 -0.845 82.0-105.0-112.8 148.9 8.8 5.0 -4.8 23 23 A c - 0 0 31 -2,-0.3 -1,-0.1 -4,-0.1 5,-0.1 0.009 45.0 -89.8 -60.8 173.9 7.8 1.5 -3.5 24 24 A L > - 0 0 68 4,-0.1 3,-2.2 1,-0.1 -1,-0.1 -0.701 22.8-130.3 -92.1 140.8 10.4 -1.2 -2.9 25 25 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 0.694 109.4 58.5 -60.3 -19.3 11.4 -3.6 -5.8 26 26 A K T 3 S+ 0 0 124 17,-0.0 18,-1.6 2,-0.0 2,-0.3 0.312 110.7 45.1 -93.2 7.6 10.9 -6.5 -3.3 27 27 A E E < S-B 43 0A 13 -3,-2.2 16,-0.2 16,-0.3 2,-0.2 -0.995 72.7-130.4-150.2 154.0 7.3 -5.5 -2.7 28 28 A E E -B 42 0A 87 14,-1.7 14,-2.3 -2,-0.3 2,-0.4 -0.583 32.9-102.2-100.2 164.4 4.1 -4.4 -4.5 29 29 A Q E +B 41 0A 85 12,-0.2 12,-0.2 -2,-0.2 3,-0.1 -0.706 36.8 167.0 -91.2 137.8 1.9 -1.4 -3.8 30 30 A I E - 0 0 32 10,-1.4 2,-0.3 1,-0.4 -1,-0.1 0.566 63.9 -35.7-119.2 -22.4 -1.4 -1.9 -2.0 31 31 A G E S-B 40 0A 2 9,-0.6 9,-2.9 -21,-0.1 -1,-0.4 -0.982 77.6 -53.3 179.1-177.5 -2.4 1.6 -1.1 32 32 A K - 0 0 127 -25,-1.2 -21,-0.3 -2,-0.3 7,-0.2 -0.664 31.1-166.9 -83.6 130.2 -1.2 5.1 -0.0 33 33 A b S S+ 0 0 21 -2,-0.4 6,-0.2 -14,-0.1 -1,-0.1 0.269 82.5 1.7 -97.5 9.8 1.0 5.2 3.1 34 34 A S S S- 0 0 57 4,-0.4 -2,-0.1 6,-0.0 5,-0.1 -0.011 94.6 -92.5-151.8 -97.3 0.6 9.0 3.5 35 35 A T S S+ 0 0 120 3,-0.0 2,-0.2 -2,-0.0 -3,-0.0 0.268 97.1 15.5-171.6 -27.5 -1.5 11.3 1.3 36 36 A R S S+ 0 0 225 3,-0.0 3,-0.1 0, 0.0 -4,-0.0 -0.694 124.4 10.3-166.7 108.6 0.8 12.6 -1.5 37 37 A G S S+ 0 0 47 1,-0.4 2,-0.3 -2,-0.2 -5,-0.0 0.319 107.9 81.0 106.1 -6.9 4.2 11.4 -2.7 38 38 A R - 0 0 101 -20,-0.0 -1,-0.4 -16,-0.0 -4,-0.4 -0.859 49.9-178.3-129.4 164.6 4.2 8.1 -0.7 39 39 A K E -A 19 0A 62 -20,-0.5 -20,-2.1 -2,-0.3 2,-0.4 -0.911 27.5-103.7-150.7 175.0 2.8 4.6 -1.0 40 40 A a E -AB 18 31A 0 -9,-2.9 -10,-1.4 -2,-0.3 -9,-0.6 -0.907 28.1-165.9-112.4 136.2 2.6 1.2 0.7 41 41 A c E -AB 17 29A 0 -24,-1.7 -24,-2.1 -2,-0.4 2,-0.5 -0.957 5.1-162.3-123.7 140.4 4.6 -1.8 -0.2 42 42 A R E - B 0 28A 69 -14,-2.3 -14,-1.7 -2,-0.4 3,-0.1 -0.976 30.0-113.0-124.6 120.2 4.1 -5.5 0.8 43 43 A R E - B 0 27A 133 -2,-0.5 -16,-0.3 -16,-0.2 2,-0.1 -0.191 39.1-108.0 -50.2 133.1 6.9 -8.0 0.5 44 44 A K 0 0 124 -18,-1.6 -1,-0.1 1,-0.1 -17,-0.0 -0.413 360.0 360.0 -67.0 136.7 6.0 -10.7 -2.1 45 45 A K 0 0 238 -2,-0.1 -1,-0.1 -3,-0.1 -2,-0.0 0.825 360.0 360.0-104.5 360.0 5.2 -14.1 -0.7