==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER CYCLIC PEPTIDE 12-JUN-98 1BH4 . COMPND 2 MOLECULE: CIRCULIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: CHASSALIA PARVIFLORA; . AUTHOR N.L.DALY,A.KOLTAY,D.J.CRAIK . 30 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2505.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 9 30.0 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 . 2 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-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 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 1 3.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 6.7 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 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 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 a 0 0 53 0, 0.0 24,-0.2 0, 0.0 11,-0.0 0.000 360.0 360.0 360.0 -44.8 4.9 0.5 -5.6 2 2 A G - 0 0 48 22,-0.4 2,-0.3 27,-0.2 23,-0.1 0.157 360.0 -96.3-146.6 -88.1 2.0 -1.8 -6.3 3 3 A E - 0 0 122 21,-0.1 21,-0.9 22,-0.0 20,-0.1 -0.973 59.5 -12.7 174.9-171.8 -1.7 -0.6 -6.3 4 4 A S - 0 0 32 19,-0.3 19,-0.2 -2,-0.3 4,-0.1 -0.020 35.6-164.5 -49.6 147.8 -4.9 -0.3 -4.3 5 5 A b + 0 0 13 2,-0.1 18,-0.1 1,-0.1 -1,-0.1 -0.218 50.3 120.4-127.5 36.5 -5.4 -2.2 -1.1 6 6 A V S S+ 0 0 112 16,-0.2 -1,-0.1 1,-0.1 17,-0.0 0.982 85.3 28.5 -66.7 -59.7 -9.2 -1.7 -0.8 7 7 A W S S+ 0 0 235 1,-0.2 -1,-0.1 -3,-0.1 -2,-0.1 0.944 138.4 6.3 -67.8 -51.2 -10.1 -5.5 -0.8 8 8 A I S S- 0 0 102 -4,-0.1 -1,-0.2 1,-0.0 2,-0.1 -0.941 77.8-112.5-132.4 153.0 -6.8 -6.7 0.7 9 9 A P - 0 0 105 0, 0.0 5,-0.1 0, 0.0 2,-0.1 -0.297 39.3-103.7 -74.4 168.0 -3.7 -5.1 2.2 10 10 A c - 0 0 26 1,-0.1 9,-0.1 3,-0.1 -5,-0.0 -0.253 20.9-161.8 -86.8 177.7 -0.3 -5.3 0.5 11 11 A I S >> S+ 0 0 138 3,-0.1 3,-1.3 -2,-0.1 4,-1.1 0.579 88.1 23.9-122.9 -74.8 2.7 -7.5 1.5 12 12 A S H 3> S+ 0 0 87 1,-0.3 4,-1.1 2,-0.2 5,-0.5 0.901 128.4 49.3 -63.6 -42.1 6.0 -6.2 -0.1 13 13 A A H 34 S+ 0 0 10 1,-0.2 -1,-0.3 3,-0.2 -3,-0.1 0.263 101.1 69.7 -81.2 11.3 4.5 -2.7 -0.3 14 14 A A H <4 S+ 0 0 50 -3,-1.3 -1,-0.2 4,-0.1 -2,-0.2 0.877 106.6 30.7 -92.9 -51.1 3.4 -3.0 3.4 15 15 A L H < S+ 0 0 150 -4,-1.1 -2,-0.1 -3,-0.2 -3,-0.1 0.993 135.8 24.7 -71.3 -66.3 6.8 -2.8 5.0 16 16 A G S < S+ 0 0 33 -4,-1.1 -3,-0.2 2,-0.0 -4,-0.1 0.998 133.7 27.0 -61.9 -75.4 8.8 -0.6 2.6 17 17 A a S S- 0 0 14 -5,-0.5 2,-0.3 7,-0.1 9,-0.3 -0.008 85.3-130.3 -75.0-172.5 5.9 1.3 1.0 18 18 A S - 0 0 72 7,-2.0 2,-0.7 2,-0.1 7,-0.5 -0.994 10.5-119.0-148.9 139.5 2.6 1.9 2.8 19 19 A b + 0 0 64 -2,-0.3 2,-0.3 5,-0.2 5,-0.2 -0.680 48.5 150.6 -81.3 114.6 -1.1 1.5 2.0 20 20 A K + 0 0 130 3,-2.4 3,-0.3 -2,-0.7 5,-0.3 -0.989 60.6 2.0-147.1 135.7 -2.8 4.9 2.1 21 21 A N S S- 0 0 134 -2,-0.3 -1,-0.2 1,-0.2 -15,-0.1 0.966 129.0 -53.5 49.0 68.2 -5.9 6.2 0.2 22 22 A K S S+ 0 0 114 -17,-0.1 2,-0.3 -3,-0.1 -1,-0.2 0.770 120.1 100.2 38.3 42.2 -6.6 3.0 -1.7 23 23 A V - 0 0 31 -3,-0.3 -3,-2.4 -19,-0.2 2,-0.7 -0.972 65.4-146.2-151.0 135.1 -3.0 2.8 -3.0 24 24 A c + 0 0 5 -21,-0.9 -22,-0.4 -2,-0.3 -5,-0.2 -0.402 56.2 134.9 -99.9 56.1 0.0 0.7 -1.9 25 25 A Y S S- 0 0 70 -2,-0.7 -7,-2.0 -7,-0.5 2,-0.1 -0.520 71.1-114.1 -99.5 167.9 2.5 3.4 -2.8 26 26 A R S S- 0 0 159 3,-1.4 -7,-0.1 -9,-0.3 -2,-0.1 -0.195 71.2 -87.2 -94.1 40.7 5.5 4.8 -0.9 27 27 A N S S+ 0 0 130 -9,-0.4 -1,-0.1 2,-0.2 -8,-0.0 0.856 123.8 25.2 56.2 39.8 3.6 8.1 -0.7 28 28 A G S S+ 0 0 72 1,-0.4 -1,-0.2 0, 0.0 -3,-0.0 0.146 110.2 66.0 168.8 -34.3 5.0 9.1 -4.1 29 29 A I 0 0 99 0, 0.0 -3,-1.4 0, 0.0 -1,-0.4 -0.913 360.0 360.0-113.4 138.2 6.0 6.1 -6.2 30 30 A P 0 0 95 0, 0.0 -5,-0.1 0, 0.0 -7,-0.0 -0.584 360.0 360.0 -66.4 360.0 3.6 3.4 -7.7