==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-SEP-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ANTIBIOTIC 24-APR-13 2M7I . COMPND 2 MOLECULE: BETA-HAIRPIN PEPTIDOMIMETIC ANTIBIOTIC TWL(DAB)(O . SOURCE 2 SYNTHETIC: YES . AUTHOR K.MOEHLE,J.SCHMIDT,J.ROBINSON . 14 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 1786.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 7 50.0 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 . 5 35.7 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 . 1 7.1 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 . 2 14.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 7.1 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+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 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 . 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 T 0 0 84 0, 0.0 11,-1.3 0, 0.0 2,-0.3 0.000 360.0 360.0 360.0-174.1 -7.9 0.3 -2.5 2 2 A W E -A 11 0A 146 9,-0.2 2,-1.3 12,-0.2 9,-0.2 -0.987 360.0-131.5-150.5 140.3 -4.5 -0.7 -1.2 3 3 A L E +A 10 0A 93 7,-3.0 7,-0.9 -2,-0.3 2,-0.5 -0.627 35.8 175.4 -95.2 75.5 -2.7 -0.1 2.0 4 4 A X E +A 9 0A 114 -2,-1.3 2,-0.3 5,-0.3 5,-0.3 -0.752 5.0 165.6 -81.2 122.8 0.7 1.0 0.5 5 5 A X E > -A 8 0A 143 3,-0.7 3,-0.7 -2,-0.5 2,-0.3 -0.774 61.1 -53.1-143.8 91.5 3.1 2.1 3.4 6 6 A X T 3 S- 0 0 212 -2,-0.3 -1,-0.0 1,-0.2 0, 0.0 -0.645 121.1 -12.3 82.8-134.4 6.7 2.4 2.4 7 7 A R T 3 S+ 0 0 253 -2,-0.3 -1,-0.2 -3,-0.1 2,-0.2 0.264 128.5 77.9 -84.5 11.3 8.2 -0.7 0.7 8 8 A W E < +A 5 0A 151 -3,-0.7 -3,-0.7 2,-0.0 2,-0.2 -0.596 53.4 174.0-113.1 175.6 5.1 -2.6 1.9 9 9 A X E -A 4 0A 101 -5,-0.3 2,-0.3 -2,-0.2 -5,-0.3 -0.728 6.2-173.3 176.6 131.7 1.5 -2.8 0.6 10 10 A X E -A 3 0A 57 -7,-0.9 -7,-3.0 -2,-0.2 2,-0.3 -0.858 27.0-116.0-125.5 162.5 -1.6 -4.9 1.5 11 11 A A E +A 2 0A 43 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.1 -0.769 31.9 168.9-103.6 148.6 -5.0 -5.0 -0.3 12 12 A K - 0 0 133 -11,-1.3 -2,-0.0 -2,-0.3 -10,-0.0 -0.642 53.7 -73.9-161.9 92.9 -8.3 -3.9 1.3 13 13 A X 0 0 127 1,-0.2 -1,-0.1 -2,-0.1 -2,-0.0 -0.349 360.0 360.0 66.1-106.8 -11.5 -3.5 -0.8 14 14 A P 0 0 129 0, 0.0 -12,-0.2 0, 0.0 -1,-0.2 0.182 360.0 360.0 -76.6 360.0 -11.5 -0.3 -3.1