==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=12-OCT-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 06-APR-12 4EJ5 . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR E.A.STURA,L.VERA,V.DIVE . 433 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19088.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 271 62.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 4.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 50 11.5 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 . 5 1.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.7 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 . 33 7.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 42 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 104 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.4 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 1 1 1 0 0 1 2 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 1 1 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 PARALLEL BRIDGES PER LADDER . 3 3 3 3 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 ANTIPARALLEL BRIDGES PER LADDER . 2 1 0 1 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 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 -7 A G 0 0 55 0, 0.0 395,-0.2 0, 0.0 394,-0.1 0.000 360.0 360.0 360.0 179.1 -17.9 1.0 21.3 2 -6 A L - 0 0 7 393,-2.5 364,-0.2 1,-0.1 363,-0.1 -0.257 360.0 -95.7 -74.9 160.7 -14.8 3.2 21.5 3 -5 A V - 0 0 66 362,-2.5 107,-0.4 361,-0.1 -1,-0.1 -0.713 52.4-141.2 -76.2 108.9 -14.7 6.7 23.1 4 -4 A P - 0 0 79 0, 0.0 106,-0.2 0, 0.0 105,-0.1 0.022 20.7-158.9 -68.9 174.4 -15.3 8.9 20.1 5 -3 A R - 0 0 64 1,-0.4 2,-0.1 103,-0.2 104,-0.1 0.296 51.7-101.1-132.2 1.1 -13.6 12.3 19.3 6 -2 A G - 0 0 39 102,-0.2 -1,-0.4 2,-0.1 2,-0.0 -0.404 64.8 -23.8 103.4 177.6 -16.2 13.6 16.8 7 -1 A S S S+ 0 0 137 -2,-0.1 2,-0.3 -3,-0.1 101,-0.0 -0.324 71.9 155.8 -64.1 143.6 -16.3 13.8 13.0 8 0 A H - 0 0 58 -2,-0.0 3,-0.1 0, 0.0 -2,-0.1 -0.983 46.7 -85.5-163.1 159.1 -12.9 13.8 11.4 9 1 A M - 0 0 134 -2,-0.3 4,-0.1 1,-0.1 3,-0.0 -0.481 55.6-102.1 -69.9 145.4 -11.1 13.0 8.1 10 2 A P - 0 0 64 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.303 17.8-130.3 -64.4 153.5 -10.1 9.4 7.8 11 3 A F S S+ 0 0 5 1,-0.2 2,-0.7 89,-0.1 -2,-0.0 0.862 103.6 47.5 -67.2 -36.9 -6.4 8.5 8.4 12 4 A V S S- 0 0 3 1,-0.2 -1,-0.2 88,-0.1 35,-0.1 -0.895 70.5-169.8-110.3 103.5 -6.4 6.6 5.1 13 5 A N + 0 0 128 -2,-0.7 2,-0.4 33,-0.5 -1,-0.2 0.875 69.2 53.6 -63.0 -38.3 -8.0 8.6 2.4 14 6 A K S S- 0 0 87 32,-0.2 2,-1.4 -4,-0.0 -1,-0.0 -0.799 73.4-137.6-103.8 141.0 -8.1 5.8 -0.2 15 7 A Q - 0 0 148 -2,-0.4 82,-0.1 85,-0.0 -2,-0.0 -0.705 37.8-154.8 -90.5 85.5 -9.7 2.4 0.1 16 8 A F - 0 0 6 -2,-1.4 2,-0.4 80,-0.1 84,-0.1 -0.304 12.9-157.0 -64.7 141.2 -6.9 0.5 -1.6 17 9 A N > - 0 0 66 1,-0.1 3,-2.1 79,-0.1 76,-0.1 -0.942 24.6-127.0-109.0 143.7 -7.4 -2.8 -3.3 18 10 A Y T 3 S+ 0 0 18 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.855 110.9 53.3 -57.3 -35.0 -4.2 -5.0 -3.7 19 11 A K T 3 S+ 0 0 141 70,-0.1 -1,-0.3 2,-0.0 3,-0.1 0.447 76.3 127.6 -81.7 -2.7 -4.9 -5.2 -7.4 20 12 A D S < S- 0 0 40 -3,-2.1 3,-0.1 1,-0.1 -4,-0.0 -0.363 73.2-100.0 -53.9 133.5 -5.2 -1.4 -7.9 21 13 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.246 39.8-104.3 -56.5 138.3 -2.8 -0.5 -10.8 22 14 A V + 0 0 62 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.298 36.1 179.3 -60.4 151.3 0.6 0.9 -9.8 23 15 A N - 0 0 58 4,-3.2 5,-0.2 -3,-0.1 -1,-0.1 0.359 41.7-119.5-132.4 -3.0 0.9 4.6 -10.2 24 16 A G S S+ 0 0 5 3,-1.9 4,-0.2 123,-0.2 125,-0.1 0.546 98.6 66.4 75.0 7.8 4.5 5.3 -8.9 25 17 A V S S- 0 0 85 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.641 122.0 -8.2-122.1 -72.8 3.2 7.6 -6.2 26 18 A D S S+ 0 0 28 1,-0.3 19,-2.8 18,-0.1 2,-0.4 0.474 136.4 49.0-112.0 -3.9 1.1 5.9 -3.5 27 19 A I E S+A 44 0A 9 17,-0.2 -4,-3.2 2,-0.0 -3,-1.9 -0.959 86.7 136.1-128.4 112.6 0.8 2.5 -5.2 28 20 A A E -A 43 0A 1 15,-2.2 15,-3.4 -2,-0.4 2,-0.5 -0.993 59.9-106.7-156.6 154.4 4.3 1.5 -6.3 29 21 A Y E +A 42 0A 103 117,-0.3 117,-2.6 -2,-0.3 2,-0.3 -0.800 52.0 178.0 -83.2 130.1 7.0 -1.2 -6.6 30 22 A I E -AB 41 145A 0 11,-2.6 11,-2.2 -2,-0.5 2,-0.4 -0.871 27.5-139.3-133.3 162.5 9.6 -0.4 -4.0 31 23 A K E - B 0 144A 19 113,-2.2 113,-2.6 -2,-0.3 3,-0.1 -0.991 16.6-140.8-125.3 138.2 12.9 -1.5 -2.5 32 24 A I - 0 0 1 -2,-0.4 3,-0.2 111,-0.2 6,-0.2 -0.559 39.4 -84.0 -83.7 155.8 14.0 -1.4 1.1 33 25 A P S S+ 0 0 16 0, 0.0 2,-1.4 0, 0.0 3,-0.2 -0.192 119.8 33.0 -63.8 157.5 17.4 -0.5 2.3 34 26 A N S S+ 0 0 83 1,-0.2 3,-0.1 -3,-0.1 26,-0.1 -0.590 77.8 176.6 81.1 -63.6 19.9 -3.3 2.2 35 27 A A - 0 0 14 -2,-1.4 2,-0.8 -3,-0.2 -1,-0.2 0.829 14.1-170.4 48.8 40.4 17.9 -4.4 -0.8 36 28 A G S S- 0 0 74 1,-0.4 -1,-0.2 23,-0.3 3,-0.1 -0.738 72.4 -45.4-116.8 95.8 20.4 -7.1 -1.1 37 29 A Q S S+ 0 0 132 -2,-0.8 -1,-0.4 1,-0.2 -2,-0.1 -0.115 94.2 159.5-116.2 100.9 19.4 -7.8 -3.5 38 30 A M - 0 0 16 -6,-0.2 -1,-0.2 1,-0.1 3,-0.1 -0.201 39.8-117.9 -73.3 153.5 15.6 -7.9 -3.4 39 31 A Q - 0 0 157 1,-0.1 -9,-0.1 -3,-0.1 -1,-0.1 -0.641 50.4 -91.2 -77.1 148.0 13.1 -7.7 -6.2 40 32 A P - 0 0 42 0, 0.0 2,-0.3 0, 0.0 -9,-0.2 -0.268 43.9-147.1 -57.7 149.9 10.9 -4.7 -5.9 41 33 A V E -A 30 0A 13 -11,-2.2 -11,-2.6 -3,-0.1 2,-0.4 -0.920 20.7-104.8-118.5 150.5 7.7 -5.4 -3.9 42 34 A K E +A 29 0A 19 -2,-0.3 2,-0.3 -13,-0.2 -13,-0.3 -0.586 48.4 178.4 -73.5 125.8 4.3 -3.8 -4.4 43 35 A A E -A 28 0A 0 -15,-3.4 -15,-2.2 -2,-0.4 2,-0.4 -0.869 20.9-142.4-131.9 161.8 3.7 -1.3 -1.6 44 36 A F E -AC 27 52A 0 8,-2.3 8,-2.8 -2,-0.3 2,-0.9 -0.985 7.6-145.7-133.4 125.1 0.9 1.2 -0.6 45 37 A K E + C 0 51A 51 -19,-2.8 6,-0.2 -2,-0.4 3,-0.1 -0.785 22.1 174.7 -91.1 104.7 1.3 4.6 0.9 46 38 A I E - 0 0 8 4,-1.2 -33,-0.5 -2,-0.9 2,-0.3 0.687 64.5 -3.4 -87.7 -18.1 -1.7 4.9 3.2 47 39 A H E > S- C 0 50A 55 3,-1.5 3,-2.7 -35,-0.1 -1,-0.2 -0.977 98.1 -59.7-163.5 160.6 -0.8 8.3 4.7 48 40 A N T 3 S+ 0 0 91 -2,-0.3 109,-0.1 1,-0.3 3,-0.0 -0.285 125.3 1.4 -47.0 126.1 2.0 10.9 4.7 49 41 A K T 3 S+ 0 0 41 107,-0.2 110,-2.0 1,-0.1 109,-1.9 0.438 114.0 102.6 74.9 1.3 5.2 9.2 5.8 50 42 A I E < +Cd 47 159A 0 -3,-2.7 -3,-1.5 108,-0.2 -4,-1.2 -0.956 43.6 177.3-130.1 123.0 3.5 5.7 6.2 51 43 A W E -Cd 45 160A 0 108,-2.5 110,-2.5 -2,-0.5 2,-0.4 -0.843 15.8-150.3-119.8 153.4 3.6 2.7 3.9 52 44 A V E -Cd 44 161A 0 -8,-2.8 -8,-2.3 -2,-0.3 110,-0.2 -0.989 5.1-166.8-122.2 129.6 2.2 -0.8 4.0 53 45 A I E - d 0 162A 0 108,-3.5 2,-2.3 -2,-0.4 110,-1.0 -0.937 11.0-154.1-116.5 107.4 3.9 -3.8 2.4 54 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 108,-0.1 -0.322 59.6 101.6 -80.8 59.1 1.6 -6.8 2.2 55 47 A E E S- 0 0 34 -2,-2.3 108,-1.8 108,-0.1 2,-0.2 -0.960 82.2 -97.5-134.2 155.0 4.4 -9.4 2.1 56 48 A R E - d 0 163A 10 30,-0.4 2,-1.5 -2,-0.3 109,-0.2 -0.500 52.5-107.5 -63.1 136.6 6.0 -11.7 4.6 57 49 A D + 0 0 0 107,-1.2 109,-0.2 106,-0.8 4,-0.1 -0.565 66.8 139.0 -79.6 90.9 9.1 -10.0 5.8 58 50 A T + 0 0 47 -2,-1.5 -1,-0.2 107,-0.1 6,-0.1 0.042 67.3 64.8-106.5 20.2 12.0 -11.8 4.1 59 51 A F S S+ 0 0 32 5,-0.1 -23,-0.3 -24,-0.0 -24,-0.2 0.746 83.1 59.4-115.1 -35.7 13.7 -8.4 3.5 60 52 A T S S+ 0 0 13 1,-0.2 -2,-0.1 4,-0.1 5,-0.1 0.778 113.6 37.2 -74.6 -23.3 14.7 -6.5 6.6 61 53 A N > - 0 0 38 3,-0.2 3,-2.0 -4,-0.1 -1,-0.2 -0.949 64.7-158.5-134.1 115.5 17.0 -9.3 7.8 62 54 A P G > S+ 0 0 109 0, 0.0 3,-0.6 0, 0.0 -1,-0.1 0.787 97.4 56.5 -57.3 -33.5 19.1 -11.5 5.4 63 55 A E G 3 S+ 0 0 173 1,-0.2 3,-0.1 2,-0.1 -5,-0.0 0.438 103.5 57.8 -80.6 0.4 19.3 -14.3 8.0 64 56 A E G < + 0 0 62 -3,-2.0 -1,-0.2 1,-0.1 -3,-0.2 -0.310 66.4 112.3-126.2 50.9 15.5 -14.4 8.1 65 57 A G < + 0 0 46 -3,-0.6 2,-0.5 -6,-0.1 -1,-0.1 0.233 56.7 85.0-104.9 11.6 14.6 -15.1 4.4 66 58 A D - 0 0 73 -3,-0.1 100,-0.2 2,-0.1 -1,-0.0 -0.967 54.2-167.0-119.5 122.1 13.2 -18.6 4.9 67 59 A L + 0 0 32 -2,-0.5 15,-0.2 16,-0.1 -1,-0.1 0.375 57.9 104.3 -91.6 4.1 9.5 -19.0 6.0 68 60 A N S S- 0 0 82 1,-0.1 -2,-0.1 15,-0.1 98,-0.1 -0.641 93.8 -82.1 -83.4 143.9 9.9 -22.7 6.9 69 61 A P S S- 0 0 48 0, 0.0 -1,-0.1 0, 0.0 -2,-0.1 -0.174 72.1 -79.8 -45.4 139.1 10.0 -23.7 10.6 70 62 A P > - 0 0 42 0, 0.0 3,-1.4 0, 0.0 -3,-0.0 -0.155 40.4-160.8 -61.4 109.2 13.7 -23.0 11.4 71 63 A P T 3 S+ 0 0 92 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.753 90.5 63.2 -60.5 -18.6 15.4 -26.1 10.1 72 64 A E T 3 S+ 0 0 164 2,-0.0 2,-0.2 0, 0.0 0, 0.0 0.862 110.9 17.3 -64.6 -43.0 18.1 -24.9 12.5 73 65 A A S < S- 0 0 65 -3,-1.4 2,-0.4 3,-0.0 3,-0.0 -0.502 84.1 -93.8-122.6-175.8 16.3 -25.2 15.9 74 66 A K - 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