==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=2-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTITUMOR PROTEIN 05-SEP-07 2JUY . COMPND 2 MOLECULE: NEOPETROSIAMIDE A; . SOURCE 2 ORGANISM_SCIENTIFIC: NEOPETROSIA SP. . AUTHOR P.AUSTIN,D.E.WILLIAMS,M.HELLER,L.P.MCINTOSH,R.J.ANDERSEN, . 28 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2612.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 13 46.4 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 . 5 17.9 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 . 1 3.6 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 . 5 17.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 10.7 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 F 0 0 163 0, 0.0 25,-0.5 0, 0.0 2,-0.1 0.000 360.0 360.0 360.0 153.0 -8.3 0.5 -0.5 2 2 A F - 0 0 154 23,-0.1 23,-0.2 1,-0.1 22,-0.1 -0.325 360.0-149.3 -57.2 125.3 -6.4 3.8 0.1 3 3 A a - 0 0 9 1,-0.1 4,-0.1 -2,-0.1 6,-0.1 -0.597 8.6-146.5 -96.5 159.6 -2.8 3.0 1.0 4 4 A P S S- 0 0 68 0, 0.0 20,-0.1 0, 0.0 -1,-0.1 0.946 75.6 -38.3 -87.5 -69.3 -0.6 5.1 3.3 5 5 A F S S- 0 0 173 3,-0.1 2,-0.3 19,-0.0 15,-0.0 0.070 112.2 -42.0-150.4 25.7 3.0 4.8 2.1 6 6 A G S S- 0 0 13 2,-0.2 20,-0.1 11,-0.1 22,-0.1 -0.979 109.3 -15.9 151.9-136.0 3.4 1.1 1.0 7 7 A b S >>>S+ 0 0 3 9,-0.7 6,-2.5 -2,-0.3 3,-1.6 0.215 86.5 135.9 -90.2 14.7 2.3 -2.2 2.4 8 8 A A T 345S- 0 0 1 1,-0.3 -2,-0.2 5,-0.2 -3,-0.1 -0.504 88.5 -15.6 -68.2 119.6 1.6 -0.7 5.8 9 9 A L T 345S+ 0 0 157 -2,-0.4 -1,-0.3 1,-0.1 -2,-0.1 0.767 122.1 99.1 56.8 25.0 -1.7 -2.0 7.1 10 10 A V T <45S- 0 0 21 -3,-1.6 -2,-0.1 -7,-0.0 -3,-0.1 0.826 105.5 -40.0-102.3 -74.4 -2.4 -3.1 3.6 11 11 A D T <5S+ 0 0 126 -4,-0.6 -3,-0.1 2,-0.1 -4,-0.1 0.025 134.0 2.1-150.2 31.2 -1.6 -6.8 3.1 12 12 A b S - 0 0 13 -6,-2.5 2,-2.7 3,-0.1 3,-0.8 -0.572 60.0 -39.3 121.9 173.5 2.6 -4.2 6.8 14 14 A P T 3 S+ 0 0 94 0, 0.0 -6,-0.1 0, 0.0 -8,-0.0 -0.378 117.4 70.7 -72.4 69.2 5.1 -1.4 6.3 15 15 A N T 3 S+ 0 0 129 -2,-2.7 -7,-0.1 1,-0.4 -2,-0.0 0.429 80.9 61.1-145.1 -52.6 7.9 -3.7 5.1 16 16 A R S < S- 0 0 167 -3,-0.8 -9,-0.7 -9,-0.1 -1,-0.4 -0.664 79.2-121.0 -90.0 142.9 7.2 -5.1 1.7 17 17 A P - 0 0 117 0, 0.0 2,-0.3 0, 0.0 -11,-0.1 -0.426 27.9-165.6 -80.7 156.1 6.9 -2.8 -1.4 18 18 A c - 0 0 18 -2,-0.1 2,-1.1 10,-0.1 10,-0.2 -0.833 32.4 -89.4-135.1 172.7 3.7 -2.7 -3.6 19 19 A R E +A 27 0A 199 8,-2.5 8,-2.5 -2,-0.3 2,-0.7 -0.733 45.7 175.9 -89.8 97.8 2.6 -1.4 -7.0 20 20 A D E +A 26 0A 105 -2,-1.1 6,-0.2 6,-0.3 3,-0.1 -0.891 17.5 150.1-107.4 108.5 1.4 2.2 -6.4 21 21 A T E + 0 0 144 4,-0.9 2,-0.3 -2,-0.7 -1,-0.2 0.669 65.5 40.5-106.3 -26.1 0.4 4.0 -9.5 22 22 A G E > S-A 25 0A 30 3,-0.6 3,-1.1 1,-0.0 -1,-0.2 -0.919 101.3 -78.6-127.5 153.4 -2.3 6.3 -8.1 23 23 A F T 3 S- 0 0 200 -2,-0.3 -2,-0.0 1,-0.3 -1,-0.0 -0.233 118.7 -2.6 -48.8 116.3 -2.7 8.4 -5.0 24 24 A X T 3 S+ 0 0 143 -20,-0.1 -1,-0.3 -22,-0.1 -19,-0.0 0.964 103.9 116.0 61.9 54.6 -3.7 5.9 -2.3 25 25 A S E < +A 22 0A 54 -3,-1.1 -4,-0.9 -23,-0.2 2,-0.7 -0.374 32.3 164.1-150.5 61.9 -3.8 2.9 -4.6 26 26 A a E -A 20 0A 15 -25,-0.5 2,-0.7 -6,-0.2 -6,-0.3 -0.761 17.5-164.6 -89.8 115.2 -1.1 0.4 -3.6 27 27 A D E A 19 0A 107 -8,-2.5 -8,-2.5 -2,-0.7 -20,-0.1 -0.881 360.0 360.0-103.8 112.2 -1.7 -3.0 -5.1 28 28 A c 0 0 106 -2,-0.7 -10,-0.1 -10,-0.2 -2,-0.0 -0.777 360.0 360.0-100.4 360.0 0.4 -5.8 -3.4