==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 13-JUN-12 2LUF . COMPND 2 MOLECULE: RETRO TRP-CAGE PEPTIDE; . SOURCE 2 SYNTHETIC: YES . AUTHOR S.BATHULA,V.SKLENAR,L.ZIDEK,J.VONDRASEK,J.VYMETAL . 20 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 1638.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 12 60.0 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 . 0 0.0 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 . 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 . 2 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 20.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 6 30.0 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 1 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 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 . 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 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 S 0 0 47 0, 0.0 10,-0.1 0, 0.0 11,-0.1 0.000 360.0 360.0 360.0 143.4 1.3 -1.7 -4.8 2 2 A P > - 0 0 49 0, 0.0 3,-1.9 0, 0.0 6,-0.1 -0.167 360.0-140.5 -40.3 113.3 4.6 -2.9 -3.1 3 3 A P T 3 S+ 0 0 111 0, 0.0 3,-0.1 0, 0.0 12,-0.0 0.803 98.1 58.4 -50.2 -42.4 3.6 -5.7 -0.6 4 4 A P T 3 S- 0 0 94 0, 0.0 2,-1.9 0, 0.0 8,-0.0 0.659 86.9-165.4 -64.2 -13.6 6.0 -4.6 2.3 5 5 A R S X S+ 0 0 85 -3,-1.9 2,-2.9 1,-0.2 3,-1.8 -0.463 72.3 63.7 66.1 -78.7 4.2 -1.2 2.2 6 6 A G T 3 S+ 0 0 71 -2,-1.9 -1,-0.2 1,-0.3 0, 0.0 -0.285 87.0 74.0 -76.4 54.8 6.7 0.8 4.2 7 7 A S T 3 S+ 0 0 85 -2,-2.9 -1,-0.3 1,-0.3 -2,-0.1 0.242 101.6 34.9-138.3 -6.5 9.4 0.3 1.6 8 8 A S <> - 0 0 47 -3,-1.8 4,-2.7 -6,-0.1 -1,-0.3 -0.872 67.9-148.4-156.4 115.8 8.0 2.7 -0.9 9 9 A P H > S+ 0 0 122 0, 0.0 4,-2.1 0, 0.0 5,-0.1 0.921 103.5 38.2 -52.3 -52.3 6.0 6.0 -0.1 10 10 A G H > S+ 0 0 43 1,-0.2 4,-2.5 2,-0.2 5,-0.1 0.817 113.8 59.0 -71.2 -29.0 3.8 5.9 -3.1 11 11 A G H 4 S+ 0 0 10 2,-0.2 -1,-0.2 1,-0.2 -5,-0.1 0.939 110.3 39.0 -64.7 -50.0 3.5 2.2 -2.8 12 12 A D H >X S+ 0 0 47 -4,-2.7 4,-2.5 -7,-0.5 3,-1.0 0.877 114.9 54.8 -69.0 -37.6 2.0 2.3 0.7 13 13 A K H 3X S+ 0 0 129 -4,-2.1 4,-0.5 -5,-0.3 -2,-0.2 0.958 114.2 39.0 -60.9 -50.4 -0.1 5.3 -0.1 14 14 A L H 3< S+ 0 0 92 -4,-2.5 -1,-0.3 1,-0.2 -2,-0.2 0.310 111.5 62.4 -84.1 10.0 -1.7 3.6 -3.1 15 15 A W H X>>S+ 0 0 49 -3,-1.0 4,-3.2 2,-0.2 3,-1.5 0.847 101.6 48.0 -91.1 -51.6 -1.8 0.4 -1.1 16 16 A Q H 3<5S+ 0 0 62 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.1 0.594 116.0 46.5 -64.6 -13.6 -4.1 1.9 1.6 17 17 A I T 3<5S+ 0 0 114 -4,-0.5 -1,-0.3 -5,-0.2 -2,-0.2 0.556 120.3 37.9-101.9 -11.2 -6.2 3.1 -1.2 18 18 A Y T <45S+ 0 0 127 -3,-1.5 -2,-0.2 -5,-0.1 -3,-0.1 0.827 130.3 18.2-112.3 -41.6 -6.2 -0.2 -3.2 19 19 A L T <5 0 0 103 -4,-3.2 -3,-0.2 1,-0.1 -4,-0.1 0.592 360.0 360.0-106.2 -17.1 -6.3 -3.1 -0.7 20 20 A N < 0 0 151 -5,-1.2 -1,-0.1 0, 0.0 0, 0.0 -0.867 360.0 360.0-100.0 360.0 -7.6 -1.3 2.2