==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=4-DEC-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 15-JAN-01 1HJE . COMPND 2 MOLECULE: ALPHA-CONOTOXIN SI; . SOURCE 2 SYNTHETIC: YES; . AUTHOR R.W.JANES,B.HARGITTAI,G.BARANY,E.J.MACLEAN,S.J.TEAT . 13 1 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 1186.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 7 53.8 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 . 2 15.4 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 . 1 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 30.8 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 . 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 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 I 0 0 168 0, 0.0 12,-0.2 0, 0.0 2,-0.2 0.000 360.0 360.0 360.0 164.9 6.2 -4.0 -0.3 2 2 A a B -A 12 0A 40 10,-2.2 10,-1.8 8,-0.1 2,-1.4 -0.643 360.0-175.9-158.2 86.5 8.9 -5.0 -2.7 3 3 A b + 0 0 73 8,-0.2 10,-0.1 -2,-0.2 8,-0.1 -0.454 51.0 85.4 -99.2 66.2 11.7 -6.6 -0.7 4 4 A N S > S- 0 0 87 -2,-1.4 3,-2.4 4,-0.1 4,-0.2 -0.948 78.5-123.2-158.5 135.9 14.3 -7.2 -3.3 5 5 A P G > S+ 0 0 105 0, 0.0 3,-2.1 0, 0.0 6,-0.1 0.798 109.0 68.6 -58.3 -26.3 17.0 -4.8 -4.6 6 6 A A G 3 S+ 0 0 93 1,-0.3 4,-0.1 4,-0.1 -3,-0.1 0.691 81.7 76.3 -64.7 -17.5 15.7 -5.2 -8.1 7 7 A a G X S- 0 0 19 -3,-2.4 3,-2.3 1,-0.2 -1,-0.3 0.656 78.9-178.7 -64.4 -18.9 12.7 -3.3 -6.9 8 8 A G G X + 0 0 40 -3,-2.1 3,-2.1 1,-0.3 -1,-0.2 -0.266 67.7 9.4 60.2-125.1 14.8 -0.2 -7.1 9 9 A P G 3 S+ 0 0 139 0, 0.0 -1,-0.3 0, 0.0 -2,-0.1 0.671 129.0 61.1 -64.9 -14.7 12.8 2.9 -6.0 10 10 A K G < S+ 0 0 154 -3,-2.3 -2,-0.2 -5,-0.1 -8,-0.1 0.426 74.1 139.4 -85.6 -1.2 10.0 0.6 -4.8 11 11 A Y < + 0 0 124 -3,-2.1 2,-0.3 -6,-0.1 -8,-0.2 -0.188 17.5 139.6 -55.9 129.6 12.3 -1.2 -2.3 12 12 A S B A 2 0A 54 -10,-1.8 -10,-2.2 -8,-0.1 -8,-0.1 -0.904 360.0 360.0-167.5 139.7 10.5 -1.8 1.0 13 13 A b 0 0 90 -2,-0.3 -9,-0.0 -12,-0.2 0, 0.0 -0.649 360.0 360.0-125.9 360.0 10.4 -4.7 3.4