==== 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 10-APR-12 4ELC . COMPND 2 MOLECULE: BOTULINUM NEUROTOXIN A LIGHT CHAIN; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM BOTULINUM; . AUTHOR E.A.STURA,L.VERA,D.PTCHELKINE,H.BAKIRCI,S.GARCIA,V.DIVE . 433 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19161.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 272 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 17 3.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 49 11.3 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 . 2 0.5 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 . 34 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 40 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 108 24.9 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 1 0 1 1 0 0 0 3 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 0 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 4 2 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 . 3 0 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 48 0, 0.0 395,-0.3 0, 0.0 394,-0.1 0.000 360.0 360.0 360.0-159.0 13.3 7.1 10.9 2 -6 A L - 0 0 8 393,-2.7 364,-0.2 1,-0.1 363,-0.1 -0.147 360.0 -96.8 -72.2 162.5 15.6 7.2 13.9 3 -5 A V - 0 0 66 362,-2.9 107,-0.4 361,-0.1 -1,-0.1 -0.752 54.7-143.0 -74.6 112.7 19.0 8.9 14.1 4 -4 A P - 0 0 79 0, 0.0 105,-0.1 0, 0.0 106,-0.1 -0.146 23.9-154.6 -80.3 173.3 21.2 5.9 13.3 5 -3 A R - 0 0 66 103,-0.6 2,-0.1 1,-0.3 104,-0.1 0.456 53.9-103.9-118.4 -9.1 24.6 4.8 14.7 6 -2 A G - 0 0 37 102,-0.3 -1,-0.3 2,-0.0 0, 0.0 -0.357 64.3 -21.1 103.6 171.7 25.7 2.7 11.7 7 -1 A S + 0 0 124 -2,-0.1 2,-0.3 -3,-0.1 101,-0.0 -0.148 69.8 155.7 -56.4 143.4 25.9 -1.0 11.0 8 0 A H - 0 0 39 0, 0.0 3,-0.1 0, 0.0 -2,-0.0 -0.948 47.4 -84.7-161.0 161.8 26.1 -3.1 14.2 9 1 A M - 0 0 133 -2,-0.3 4,-0.1 1,-0.1 0, 0.0 -0.499 57.1 -94.8 -74.3 150.0 25.3 -6.7 15.3 10 2 A P - 0 0 57 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 -0.259 21.3-134.1 -63.4 152.5 21.6 -7.4 16.3 11 3 A F S S+ 0 0 3 1,-0.3 2,-0.6 89,-0.1 93,-0.0 0.854 102.3 42.4 -73.2 -34.5 20.8 -7.1 20.0 12 4 A V S S- 0 0 8 88,-0.1 -1,-0.3 1,-0.1 35,-0.1 -0.932 70.6-172.8-112.8 107.0 18.8 -10.4 19.7 13 5 A N + 0 0 124 -2,-0.6 2,-0.4 33,-0.5 -1,-0.1 0.743 66.7 63.7 -76.7 -20.1 20.7 -12.9 17.6 14 6 A K S S- 0 0 94 32,-0.3 2,-1.2 -4,-0.0 -1,-0.0 -0.858 71.8-142.5-104.2 138.7 17.9 -15.4 17.4 15 7 A Q - 0 0 180 -2,-0.4 82,-0.1 2,-0.0 -2,-0.0 -0.765 36.3-149.8 -90.6 88.8 14.5 -14.9 15.8 16 8 A F - 0 0 6 -2,-1.2 2,-0.4 80,-0.1 84,-0.1 -0.303 14.2-157.6 -66.6 142.5 12.6 -16.9 18.4 17 9 A N > - 0 0 70 1,-0.1 3,-2.1 79,-0.1 76,-0.1 -0.963 20.9-133.2-113.0 135.0 9.4 -18.7 17.6 18 10 A Y T 3 S+ 0 0 19 -2,-0.4 -1,-0.1 1,-0.3 72,-0.1 0.853 106.5 51.2 -57.7 -32.4 7.2 -19.4 20.6 19 11 A K T 3 S+ 0 0 145 70,-0.1 -1,-0.3 -3,-0.0 3,-0.1 0.440 77.1 126.2 -87.4 0.3 6.8 -23.0 19.6 20 12 A D S < S- 0 0 45 -3,-2.1 3,-0.1 1,-0.1 -4,-0.0 -0.370 73.6-100.3 -56.1 137.0 10.6 -23.7 19.2 21 13 A P - 0 0 107 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.266 39.1-101.0 -62.3 145.4 11.3 -26.7 21.4 22 14 A V + 0 0 62 1,-0.1 6,-0.2 -3,-0.1 20,-0.0 -0.401 36.4 179.4 -63.7 145.6 12.9 -26.1 24.7 23 15 A N - 0 0 58 4,-2.7 5,-0.2 -3,-0.1 -1,-0.1 0.324 41.8-121.5-126.8 -2.0 16.7 -26.7 24.8 24 16 A G S S+ 0 0 5 3,-2.1 4,-0.2 123,-0.2 125,-0.1 0.588 96.8 70.2 68.9 11.2 17.3 -25.8 28.5 25 17 A V S S- 0 0 89 2,-0.5 3,-0.1 122,-0.1 -1,-0.1 0.659 121.1 -8.8-119.0 -70.2 19.8 -23.1 27.6 26 18 A D S S+ 0 0 24 1,-0.3 19,-3.0 18,-0.1 2,-0.4 0.470 137.8 47.7-114.9 -5.1 18.0 -20.0 25.9 27 19 A I E S+A 44 0A 6 17,-0.2 -4,-2.7 2,-0.1 -3,-2.1 -0.948 86.0 133.9-125.4 116.4 14.6 -21.6 25.5 28 20 A A E -A 43 0A 0 15,-2.3 15,-2.7 -2,-0.4 2,-0.4 -0.994 61.2-102.2-158.9 150.5 13.6 -23.2 28.8 29 21 A Y E -A 42 0A 102 -2,-0.3 117,-2.8 117,-0.3 2,-0.3 -0.751 50.9-172.8 -73.8 131.7 11.0 -23.8 31.5 30 22 A I E -AB 41 145A 0 11,-2.6 11,-2.4 -2,-0.4 2,-0.4 -0.900 21.6-156.4-128.5 158.9 12.0 -21.6 34.3 31 23 A K E - B 0 144A 21 113,-2.4 113,-2.8 -2,-0.3 3,-0.1 -0.990 21.3-127.1-130.6 141.9 10.9 -20.9 37.9 32 24 A I > - 0 0 13 -2,-0.4 3,-0.7 111,-0.2 111,-0.1 -0.481 43.9 -89.6 -81.2 152.8 11.5 -17.7 39.9 33 25 A P T 3 S+ 0 0 13 0, 0.0 -1,-0.1 0, 0.0 107,-0.0 -0.327 105.5 18.5 -65.7 155.2 13.2 -18.1 43.3 34 26 A N T 3 S+ 0 0 136 1,-0.1 -2,-0.0 2,-0.1 106,-0.0 0.795 84.5 127.5 62.4 33.3 11.2 -18.8 46.5 35 27 A A X - 0 0 29 -3,-0.7 3,-1.9 1,-0.3 -1,-0.1 0.174 49.0-156.8-107.9 9.3 8.2 -19.9 44.5 36 28 A G T 3 S- 0 0 66 1,-0.3 -1,-0.3 2,-0.0 -2,-0.1 -0.226 73.8 -5.1 57.9-121.1 7.5 -23.2 46.2 37 29 A Q T 3 S+ 0 0 191 2,-0.0 -1,-0.3 -2,-0.0 0, 0.0 0.026 86.0 151.6-100.3 24.6 5.5 -25.4 43.8 38 30 A M < - 0 0 30 -3,-1.9 -3,-0.1 -6,-0.1 3,-0.1 -0.326 51.9-114.6 -56.1 134.6 5.0 -22.8 41.0 39 31 A Q - 0 0 154 1,-0.1 -1,-0.1 -8,-0.0 -9,-0.1 -0.577 38.4-103.9 -66.1 139.0 4.6 -24.6 37.7 40 32 A P - 0 0 34 0, 0.0 2,-0.4 0, 0.0 -9,-0.2 -0.236 32.8-144.3 -60.4 149.7 7.6 -23.7 35.4 41 33 A V E -A 30 0A 14 -11,-2.4 -11,-2.6 -3,-0.1 2,-0.3 -0.951 19.9-109.5-119.6 140.2 6.9 -21.2 32.6 42 34 A K E +A 29 0A 19 -2,-0.4 2,-0.3 -13,-0.2 -13,-0.3 -0.511 46.1 178.2 -65.7 126.5 8.5 -21.3 29.1 43 35 A A E -A 28 0A 0 -15,-2.7 -15,-2.3 -2,-0.3 2,-0.5 -0.913 22.1-140.6-135.5 161.1 11.0 -18.4 28.7 44 36 A F E -AC 27 52A 0 8,-2.4 8,-2.6 -2,-0.3 2,-0.9 -0.980 9.2-143.1-129.6 121.5 13.3 -17.1 26.1 45 37 A K E + C 0 51A 48 -19,-3.0 6,-0.3 -2,-0.5 3,-0.1 -0.757 21.8 177.0 -84.5 109.6 16.8 -15.7 26.7 46 38 A I E - 0 0 8 4,-1.4 -33,-0.5 -2,-0.9 2,-0.3 0.750 65.0 -8.9 -88.6 -19.6 17.1 -12.8 24.1 47 39 A H E > S- C 0 50A 53 3,-1.6 3,-2.5 -35,-0.1 -1,-0.2 -0.971 98.4 -58.4-165.9 162.5 20.6 -11.5 25.2 48 40 A N T 3 S+ 0 0 83 -2,-0.3 109,-0.1 1,-0.3 -2,-0.0 -0.337 125.3 2.0 -50.5 130.5 23.1 -12.1 27.9 49 41 A K T 3 S+ 0 0 45 107,-0.3 109,-2.2 1,-0.1 110,-2.0 0.387 113.7 97.1 73.6 -3.0 21.3 -11.3 31.2 50 42 A I E < +Cd 47 159A 0 -3,-2.5 -3,-1.6 108,-0.2 -4,-1.4 -0.961 46.7 175.7-126.7 124.7 17.9 -10.5 29.6 51 43 A W E -Cd 45 160A 0 108,-2.3 110,-2.1 -2,-0.5 2,-0.4 -0.798 17.3-146.3-120.8 157.8 15.0 -12.9 29.3 52 44 A V E -Cd 44 161A 0 -8,-2.6 -8,-2.4 -2,-0.3 110,-0.2 -0.996 5.7-168.8-124.7 130.1 11.4 -12.7 28.1 53 45 A I E - d 0 162A 4 108,-3.1 2,-2.2 -2,-0.4 110,-0.9 -0.926 10.5-158.0-114.1 107.0 8.4 -14.6 29.5 54 46 A P E + 0 0 0 0, 0.0 2,-0.3 0, 0.0 42,-0.1 -0.399 57.8 102.4 -85.7 63.7 5.5 -14.2 27.1 55 47 A E E S- 0 0 41 -2,-2.2 108,-2.1 -14,-0.0 2,-0.1 -0.954 82.6 -97.1-134.9 156.1 2.9 -14.9 29.7 56 48 A R E - d 0 163A 8 30,-0.4 2,-1.6 -2,-0.3 109,-0.2 -0.471 51.8-103.4 -71.7 143.5 0.6 -12.7 31.7 57 49 A D + 0 0 0 107,-1.1 109,-0.2 106,-0.7 4,-0.2 -0.556 68.4 138.1 -81.6 91.9 2.1 -12.0 35.0 58 50 A T + 0 0 55 -2,-1.6 -1,-0.2 107,-0.1 6,-0.1 0.212 69.1 53.5-106.5 6.0 0.2 -14.2 37.5 59 51 A F S S+ 0 0 53 -3,-0.1 -2,-0.1 -21,-0.0 6,-0.1 0.645 88.5 63.4-122.4 -14.4 3.3 -15.3 39.3 60 52 A T S S+ 0 0 9 1,-0.2 -2,-0.1 4,-0.2 5,-0.1 0.907 105.0 42.8 -67.0 -46.5 5.5 -12.5 40.6 61 53 A N > - 0 0 38 3,-0.3 3,-2.5 -4,-0.2 -1,-0.2 -0.890 66.1-154.5-110.0 117.5 3.0 -10.9 43.0 62 54 A P T 3 S+ 0 0 119 0, 0.0 3,-0.3 0, 0.0 -1,-0.1 0.750 97.9 61.1 -57.7 -22.6 0.9 -13.2 45.2 63 55 A E T 3 S+ 0 0 165 1,-0.2 2,-0.2 2,-0.1 3,-0.1 0.433 100.2 59.4 -80.3 0.6 -1.7 -10.4 45.4 64 56 A E < + 0 0 41 -3,-2.5 -3,-0.3 1,-0.1 -1,-0.2 -0.567 58.1 116.6-138.6 65.8 -2.2 -10.6 41.6 65 57 A G + 0 0 49 -3,-0.3 2,-0.5 -2,-0.2 -1,-0.1 0.719 57.9 79.0-101.9 -29.9 -3.3 -14.0 40.3 66 58 A D - 0 0 97 1,-0.1 100,-0.2 -3,-0.1 -1,-0.0 -0.713 51.5-171.3 -88.9 124.8 -6.8 -13.3 38.8 67 59 A L + 0 0 31 -2,-0.5 15,-0.3 16,-0.1 -1,-0.1 0.465 50.1 120.0 -88.5 -3.9 -6.8 -11.7 35.3 68 60 A N S S- 0 0 89 1,-0.1 -2,-0.1 14,-0.1 98,-0.1 -0.420 71.6-114.0 -68.9 134.5 -10.5 -11.0 35.5 69 61 A P - 0 0 55 0, 0.0 3,-0.1 0, 0.0 -1,-0.1 -0.434 34.4-118.6 -64.5 135.0 -11.6 -7.4 35.3 70 62 A P - 0 0 43 0, 0.0 5,-0.1 0, 0.0 11,-0.1 -0.102 52.5 -59.2 -59.9 169.7 -13.1 -6.3 38.5 71 63 A P >> - 0 0 95 0, 0.0 3,-3.2 0, 0.0 4,-1.0 -0.291 53.1-115.7 -43.0 132.7 -16.8 -5.1 38.6 72 64 A E G >4 S+ 0 0 181 1,-0.3 3,-0.6 2,-0.2 0, 0.0 0.874 118.7 58.0 -44.1 -43.6 -17.3 -2.1 36.2 73 65 A A G 34 S+ 0 0 109 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.688 106.7 50.1 -57.2 -21.4 -18.1 0.0 39.3 74 66 A K G <4 S+ 0 0 150 -3,-3.2 2,-0.2 2,-0.1 -1,-0.2 0.710 86.4 99.1 -92.8 -28.4 -14.7 -0.8 40.7 75 67 A Q << - 0 0 57 -4,-1.0 4,-0.1 -3,-0.6 0, 0.0 -0.429 68.4-126.9 -71.3 129.2 -12.3 -0.1 37.8 76 68 A V - 0 0 85 -2,-0.2 3,-0.1 2,-0.1 -1,-0.1 -0.240 27.4-110.0 -58.4 159.3 -10.3 3.2 37.6 77 69 A P S S+ 0 0 38 0, 0.0 2,-1.6 0, 0.0 -1,-0.1 0.948 109.2 54.3 -53.1 -61.1 -10.6 5.3 34.3 78 70 A V S S+ 0 0 36 352,-0.1 2,-0.3 349,-0.1 -2,-0.1 -0.651 92.1 88.4 -87.4 88.8 -7.0 4.7 33.0 79 71 A S - 0 0 0 -2,-1.6 2,-0.3 -3,-0.1 302,-0.1 -0.946 53.8-155.4-168.2 160.1 -7.0 0.9 32.9 80 72 A Y - 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0 0 72 -4,-0.8 12,-0.5 -3,-0.7 -3,-0.2 0.900 44.3-176.5 58.5 48.5 33.5 2.6 37.9 331 323 A L < - 0 0 4 -5,-1.7 2,-0.4 -6,-0.3 10,-0.2 -0.345 22.1-126.4 -75.0 155.7 35.6 2.1 41.0 332 324 A S E -P 340 0G 29 8,-3.0 8,-2.2 -2,-0.1 2,-0.4 -0.817 18.4-148.8 -98.5 146.6 39.2 3.3 41.3 333 325 A E E -P 339 0G 99 -2,-0.4 6,-0.2 6,-0.2 2,-0.1 -0.960 10.1-142.9-121.2 133.7 41.8 0.8 42.4 334 326 A D > - 0 0 64 4,-3.0 3,-2.5 -2,-0.4 4,-0.1 -0.385 34.7 -94.0 -90.8 169.4 44.9 1.9 44.4 335 327 A T T 3 S+ 0 0 162 1,-0.3 -1,-0.1 2,-0.1 -2,-0.0 0.807 128.6 51.5 -45.2 -31.5 48.6 0.6 44.2 336 328 A S T 3 S- 0 0 98 2,-0.1 -1,-0.3 1,-0.0 -3,-0.0 0.595 121.4-106.0 -89.3 -9.1 47.6 -1.7 47.1 337 329 A G S < S+ 0 0 30 -3,-2.5 2,-0.4 1,-0.4 -2,-0.1 0.583 72.3 140.2 97.6 14.6 44.5 -3.2 45.3 338 330 A K - 0 0 99 -4,-0.1 -4,-3.0 1,-0.0 -1,-0.4 -0.723 45.7-135.9 -88.8 137.7 41.9 -1.4 47.4 339 331 A F E +P 333 0G 9 -2,-0.4 2,-0.3 -37,-0.3 -6,-0.2 -0.703 26.3 174.3 -89.8 151.1 38.9 -0.0 45.6 340 332 A S E -P 332 0G 58 -8,-2.2 -8,-3.0 -2,-0.3 2,-0.6 -0.959 34.3-109.6-146.1 163.2 37.5 3.5 46.2 341 333 A V - 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