==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 17-JUL-01 1JLZ . COMPND 2 MOLECULE: TITYUSTOXIN ALPHA-KTX; . SOURCE 2 SYNTHETIC: YES; . AUTHOR I.WANG,S.-H.WU,H.-K.CHANG,R.-C.SHIEH,H.-M.YU,C.CHEN . 23 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 2279.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 11 47.8 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 . 5 21.7 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 4.3 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 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 2 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 4.3 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 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 A 0 0 141 0, 0.0 17,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 104.4 -0.2 -14.1 -5.4 2 2 A a - 0 0 67 16,-0.1 14,-0.1 18,-0.0 18,-0.1 0.432 360.0-130.9-140.5 -63.5 -2.9 -11.7 -4.0 3 3 A G S S- 0 0 68 12,-0.1 5,-0.1 5,-0.0 17,-0.0 0.853 80.3 -39.0 100.3 56.6 -6.4 -12.2 -5.4 4 4 A S S > S+ 0 0 77 1,-0.1 4,-3.1 3,-0.1 3,-0.4 0.808 87.5 153.2 65.2 28.9 -7.6 -8.7 -6.3 5 5 A b H > S+ 0 0 2 1,-0.2 4,-2.7 2,-0.2 9,-0.2 0.840 71.0 57.0 -58.1 -30.6 -5.9 -7.4 -3.1 6 6 A R H 4>S+ 0 0 176 2,-0.2 5,-1.2 1,-0.2 -1,-0.2 0.903 110.6 41.7 -68.2 -40.1 -5.5 -4.0 -4.9 7 7 A K H >45S+ 0 0 149 -3,-0.4 3,-2.0 3,-0.2 -2,-0.2 0.944 115.1 49.3 -73.2 -46.0 -9.3 -3.9 -5.5 8 8 A K H 3<5S+ 0 0 180 -4,-3.1 2,-0.4 1,-0.3 -2,-0.2 0.966 122.8 34.9 -55.6 -48.0 -10.2 -5.1 -2.0 9 9 A c T 3<5S- 0 0 11 -4,-2.7 -1,-0.3 -5,-0.3 14,-0.2 -0.317 102.8-150.8 -97.2 46.5 -7.7 -2.5 -0.8 10 10 A K T < 5S+ 0 0 177 -3,-2.0 2,-0.4 -2,-0.4 -3,-0.2 0.165 70.5 11.2 -24.4 90.0 -8.9 -0.2 -3.7 11 11 A G S +A 19 0A 85 3,-2.1 3,-1.5 -2,-0.4 5,-0.1 -0.986 60.3 27.9-154.1 157.9 1.5 -11.5 1.5 17 17 A N T 3 S- 0 0 139 -2,-0.3 3,-0.1 1,-0.3 -1,-0.1 0.814 129.4 -66.1 57.9 28.0 1.4 -14.4 4.0 18 18 A G T 3 S+ 0 0 82 -17,-0.2 2,-0.4 1,-0.2 -1,-0.3 0.845 116.0 114.0 63.3 31.7 -2.1 -15.2 2.5 19 19 A R E < -A 16 0A 189 -3,-1.5 -3,-2.1 2,-0.0 2,-0.9 -0.987 57.9-150.8-137.6 126.9 -3.3 -11.9 3.9 20 20 A b E +A 15 0A 54 -2,-0.4 2,-0.3 -5,-0.2 -5,-0.2 -0.804 24.3 176.2 -99.6 99.5 -4.4 -8.8 1.9 21 21 A K E -A 14 0A 150 -7,-1.8 -7,-2.8 -2,-0.9 2,-0.2 -0.790 22.1-134.0-101.9 145.3 -3.7 -5.7 4.1 22 22 A c E A 13 0A 71 -2,-0.3 -9,-0.2 -9,-0.3 -12,-0.1 -0.647 360.0 360.0 -96.9 156.2 -4.3 -2.1 2.8 23 23 A Y 0 0 187 -11,-2.0 -10,-0.2 -2,-0.2 -1,-0.1 0.890 360.0 360.0 -98.0 360.0 -1.8 0.7 3.2