==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=11-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER TOXIN 23-SEP-03 1R1G . COMPND 2 MOLECULE: NEUROTOXIN BMK37; . SOURCE 2 SYNTHETIC: YES; . AUTHOR A.SZYK,W.LU,C.XU,J.LUBKOWSKI . 62 2 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 4495.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 39 62.9 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 . 12 19.4 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 . 2 3.2 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 . 3 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 8.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 16 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 3.2 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 2 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 2 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 . 2 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 X 0 0 129 0, 0.0 2,-0.3 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 171.3 -1.8 7.9 13.6 2 2 A A - 0 0 68 24,-0.1 2,-0.5 2,-0.0 25,-0.1 -0.547 360.0-157.9 -74.9 136.2 1.5 8.9 11.9 3 3 A a - 0 0 29 -2,-0.3 2,-0.5 23,-0.1 22,-0.1 -0.973 10.7-174.3-121.6 123.8 4.2 6.3 12.2 4 4 A Y > - 0 0 146 -2,-0.5 4,-3.1 1,-0.1 5,-0.3 -0.981 25.9-135.6-115.7 122.4 7.9 7.2 11.9 5 5 A S H > S+ 0 0 85 -2,-0.5 4,-2.0 1,-0.2 5,-0.1 0.839 103.7 44.3 -44.9 -47.5 10.2 4.1 11.9 6 6 A S H > S+ 0 0 68 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.912 115.4 47.7 -67.2 -42.4 12.7 5.7 14.3 7 7 A D H > S+ 0 0 44 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.897 111.7 50.4 -65.2 -43.1 10.1 7.1 16.7 8 8 A b H X S+ 0 0 3 -4,-3.1 4,-2.5 2,-0.2 -1,-0.2 0.927 111.9 47.9 -62.1 -45.9 8.2 3.8 16.8 9 9 A R H X S+ 0 0 132 -4,-2.0 4,-3.1 -5,-0.3 5,-0.2 0.945 112.1 47.7 -61.7 -49.1 11.4 1.8 17.6 10 10 A V H X S+ 0 0 85 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.873 113.9 47.9 -62.3 -36.6 12.5 4.2 20.4 11 11 A X H X S+ 0 0 144 -4,-2.2 4,-1.5 2,-0.2 -1,-0.2 0.898 112.9 48.1 -69.7 -40.4 9.0 4.1 21.9 12 12 A c H <>S+ 0 0 0 -4,-2.5 5,-2.4 -5,-0.2 4,-0.3 0.938 114.7 45.8 -63.9 -46.2 8.8 0.3 21.7 13 13 A V H ><5S+ 0 0 74 -4,-3.1 3,-1.8 1,-0.2 -2,-0.2 0.911 108.0 56.0 -63.7 -42.8 12.2 0.0 23.3 14 14 A A H 3<5S+ 0 0 61 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.833 106.7 53.0 -57.9 -33.7 11.4 2.6 26.0 15 15 A M T 3<5S- 0 0 2 -4,-1.5 44,-3.1 -3,-0.2 -1,-0.3 0.463 129.7 -92.9 -80.0 -7.8 8.5 0.4 26.9 16 16 A G T < 5S+ 0 0 20 -3,-1.8 -3,-0.2 1,-0.4 -2,-0.1 0.449 85.2 124.3 109.6 -0.8 10.5 -2.8 27.3 17 17 A F < - 0 0 7 -5,-2.4 -1,-0.4 -6,-0.2 14,-0.2 -0.447 63.9-125.6 -85.9 168.6 10.3 -4.3 23.8 18 18 A S S S- 0 0 93 12,-2.4 2,-0.3 1,-0.2 13,-0.2 0.764 79.6 -19.7 -86.1 -27.9 13.4 -5.2 21.7 19 19 A S E -A 30 0A 37 11,-1.6 11,-2.7 -7,-0.1 2,-0.3 -0.948 55.4-142.8-163.8 179.4 12.4 -3.2 18.6 20 20 A G E -A 29 0A 6 -2,-0.3 2,-0.3 9,-0.3 -11,-0.3 -0.983 11.0-172.8-155.5 148.5 9.6 -1.6 16.7 21 21 A X E -A 28 0A 144 7,-2.5 7,-2.9 -2,-0.3 2,-0.5 -0.986 27.8-117.8-142.9 151.4 8.7 -1.2 13.0 22 22 A a E -A 27 0A 44 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.803 29.7-172.8 -90.1 127.7 6.0 0.6 11.1 23 23 A I E > S-A 26 0A 71 3,-2.7 3,-1.2 -2,-0.5 -2,-0.0 -0.966 73.5 -23.9-123.5 114.5 3.7 -1.8 9.2 24 24 A N T 3 S- 0 0 153 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.919 129.6 -49.1 48.3 47.0 1.2 -0.1 6.9 25 25 A S T 3 S+ 0 0 87 1,-0.2 2,-0.4 -22,-0.1 -1,-0.3 0.653 117.3 113.0 69.6 19.5 1.5 3.0 9.0 26 26 A X E < -A 23 0A 187 -3,-1.2 -3,-2.7 -23,-0.1 2,-0.4 -0.984 67.3-124.9-125.0 127.8 1.0 1.2 12.4 27 27 A b E -A 22 0A 38 -2,-0.4 2,-0.5 -5,-0.2 -5,-0.2 -0.551 30.3-175.8 -73.0 120.7 3.7 0.9 15.0 28 28 A X E -A 21 0A 99 -7,-2.9 -7,-2.5 -2,-0.4 2,-0.2 -0.975 11.5-148.3-120.1 128.4 4.3 -2.7 16.0 29 29 A c E -A 20 0A 2 -2,-0.5 2,-0.3 -9,-0.2 -9,-0.3 -0.649 10.1-156.3 -94.9 154.9 6.7 -3.7 18.7 30 30 A Y E A 19 0A 48 -11,-2.7 -12,-2.4 -2,-0.2 -11,-1.6 -0.953 360.0 360.0-130.4 149.2 8.8 -6.9 18.8 31 31 A X 0 0 140 -2,-0.3 -1,-0.1 -14,-0.2 -11,-0.0 0.376 360.0 360.0-158.9 360.0 10.4 -8.9 21.6 32 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 33 1 B X 0 0 107 0, 0.0 3,-0.2 0, 0.0 24,-0.0 0.000 360.0 360.0 360.0 124.9 4.3 8.6 29.2 34 2 B A + 0 0 53 1,-0.2 2,-0.4 -20,-0.1 -19,-0.0 0.849 360.0 33.6 -73.2 -33.9 6.7 5.8 28.3 35 3 B d - 0 0 19 23,-0.1 2,-0.5 -21,-0.1 -1,-0.2 -0.953 61.8-176.7-131.4 114.7 4.1 3.1 29.2 36 4 B Y > - 0 0 137 -2,-0.4 4,-2.7 -3,-0.2 5,-0.2 -0.914 27.7-137.3-101.8 132.3 0.4 3.5 28.8 37 5 B S H > S+ 0 0 81 -2,-0.5 4,-2.4 1,-0.2 -1,-0.1 0.887 104.9 48.1 -58.6 -39.5 -1.4 0.4 30.3 38 6 B S H > S+ 0 0 56 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.909 112.4 47.6 -67.3 -42.1 -3.7 0.3 27.3 39 7 B D H > S+ 0 0 42 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.895 113.1 49.1 -65.2 -41.3 -0.9 0.7 24.7 40 8 B e H X S+ 0 0 0 -4,-2.7 4,-2.1 2,-0.2 5,-0.2 0.938 110.1 52.1 -62.4 -47.3 1.1 -2.0 26.5 41 9 B R H X S+ 0 0 115 -4,-2.4 4,-2.1 11,-0.3 -2,-0.2 0.937 114.0 40.8 -55.9 -51.8 -1.9 -4.4 26.5 42 10 B V H X S+ 0 0 74 -4,-2.3 4,-2.0 2,-0.2 -1,-0.2 0.832 113.1 53.4 -70.8 -30.8 -2.6 -4.1 22.8 43 11 B X H X S+ 0 0 34 -4,-2.2 4,-0.6 2,-0.2 -1,-0.2 0.847 110.2 49.3 -71.9 -30.0 1.1 -4.2 21.8 44 12 B f H ><>S+ 0 0 0 -4,-2.1 5,-2.2 -5,-0.2 3,-1.0 0.917 109.3 51.3 -72.1 -41.5 1.3 -7.4 23.8 45 13 B V H ><5S+ 0 0 76 -4,-2.1 3,-2.0 1,-0.3 -2,-0.2 0.892 104.0 58.0 -62.1 -37.1 -1.8 -8.8 22.1 46 14 B A H 3<5S+ 0 0 54 -4,-2.0 -1,-0.3 1,-0.3 -2,-0.2 0.723 105.2 52.7 -64.1 -21.0 -0.2 -8.0 18.7 47 15 B M T <<5S- 0 0 34 -3,-1.0 -1,-0.3 -4,-0.6 -2,-0.2 0.146 129.1 -94.9 -98.9 14.1 2.7 -10.2 19.7 48 16 B G T < 5S+ 0 0 57 -3,-2.0 -3,-0.2 1,-0.3 2,-0.2 0.566 84.0 126.9 86.2 8.2 0.5 -13.2 20.6 49 17 B F < - 0 0 38 -5,-2.2 -1,-0.3 -6,-0.1 14,-0.3 -0.490 63.1-127.4 -92.7 168.0 0.1 -12.6 24.3 50 18 B S S S- 0 0 85 12,-2.6 2,-0.3 1,-0.2 13,-0.2 0.833 78.7 -30.7 -83.7 -34.7 -3.2 -12.4 26.2 51 19 B S E -B 62 0B 40 11,-1.5 11,-2.4 -7,-0.1 2,-0.3 -0.910 53.9-142.2-162.8-171.8 -2.6 -9.1 27.9 52 20 B G E -B 61 0B 4 -2,-0.3 2,-0.3 9,-0.3 -11,-0.3 -0.963 5.9-160.9-164.9 151.3 0.0 -6.8 29.3 53 21 B X E -B 60 0B 167 7,-2.2 7,-2.6 -2,-0.3 2,-0.5 -0.971 26.7-113.3-137.6 152.2 0.5 -4.4 32.2 54 22 B d E -B 59 0B 40 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.745 30.3-175.0 -85.8 127.9 2.9 -1.5 32.9 55 23 B I E > S-B 58 0B 75 3,-2.8 3,-1.3 -2,-0.5 -2,-0.0 -0.961 75.9 -21.8-126.4 111.1 5.2 -2.3 35.8 56 24 B N T 3 S- 0 0 160 -2,-0.5 -1,-0.1 1,-0.3 3,-0.1 0.916 127.4 -52.9 53.1 46.9 7.4 0.7 36.8 57 25 B S T 3 S+ 0 0 82 1,-0.2 2,-0.5 -22,-0.1 -1,-0.3 0.586 118.3 111.1 67.6 12.0 6.9 2.2 33.3 58 26 B X E < -B 55 0B 170 -3,-1.3 -3,-2.8 -23,-0.1 2,-0.2 -0.976 69.1-124.2-118.7 128.1 8.0 -1.0 31.6 59 27 B e E -B 54 0B 0 -44,-3.1 2,-0.5 -2,-0.5 -5,-0.2 -0.492 24.5-167.8 -71.8 131.1 5.5 -3.1 29.7 60 28 B X E -B 53 0B 151 -7,-2.6 -7,-2.2 -2,-0.2 2,-0.3 -0.984 7.1-151.9-122.7 124.5 5.1 -6.8 30.7 61 29 B f E -B 52 0B 17 -2,-0.5 2,-0.4 -9,-0.2 -9,-0.3 -0.678 2.4-155.1 -96.7 150.2 3.2 -9.2 28.6 62 30 B Y E B 51 0B 72 -11,-2.4 -12,-2.6 -2,-0.3 -11,-1.5 -0.987 360.0 360.0-127.0 127.0 1.4 -12.4 29.7 63 31 B X 0 0 209 -2,-0.4 -1,-0.1 -14,-0.3 -11,-0.0 0.903 360.0 360.0 -69.6 360.0 0.7 -15.4 27.6