==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=7-DEC-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE/HYDROLASE INHIBITOR 01-MAY-12 4EY8 . COMPND 2 MOLECULE: ACETYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR J.CHEUNG,M.RUDOLPH,F.BURSHTEYN,M.CASSIDY,E.GARY,J.LOVE,J.HEI . 591 4 7 5 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22318.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 373 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 47 8.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 51 8.6 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 . 3 0.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 142 24.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 2 1 1 2 2 1 1 2 1 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 1 2 1 2 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 PARALLEL BRIDGES PER LADDER . 1 1 1 4 1 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 ANTIPARALLEL BRIDGES PER LADDER . 3 1 1 0 0 0 0 0 0 1 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 5 A D > 0 0 108 0, 0.0 3,-0.8 0, 0.0 16,-0.0 0.000 360.0 360.0 360.0 153.1 -6.5 -14.4 82.2 2 6 A A T 3 + 0 0 87 1,-0.2 3,-0.2 2,-0.1 0, 0.0 0.317 360.0 71.6 -81.6 5.2 -8.7 -15.6 85.1 3 7 A E T 3 S+ 0 0 43 1,-0.2 -1,-0.2 3,-0.0 23,-0.0 0.610 86.1 60.8 -94.0 -17.4 -11.5 -14.3 83.0 4 8 A L S < S+ 0 0 28 -3,-0.8 11,-3.1 11,-0.1 2,-0.5 0.269 94.4 80.8 -89.0 8.9 -11.0 -17.1 80.5 5 9 A L E +A 14 0A 101 -3,-0.2 2,-0.3 9,-0.2 9,-0.2 -0.978 57.0 159.7-117.8 125.9 -11.9 -19.4 83.4 6 10 A V E -A 13 0A 8 7,-1.5 7,-2.6 -2,-0.5 2,-0.5 -0.984 28.3-142.7-144.7 147.0 -15.5 -20.0 84.3 7 11 A T E -A 12 0A 94 -2,-0.3 5,-0.2 5,-0.2 2,-0.2 -0.969 19.0-179.7-117.3 126.3 -17.5 -22.6 86.2 8 12 A V E > -A 11 0A 10 3,-2.6 3,-1.8 -2,-0.5 174,-0.1 -0.640 50.2 -83.4-113.1 173.6 -20.9 -23.7 85.2 9 13 A R T 3 S+ 0 0 192 1,-0.3 3,-0.1 172,-0.2 173,-0.1 0.757 127.6 45.8 -48.9 -30.0 -23.2 -26.4 86.8 10 14 A G T 3 S- 0 0 16 1,-0.3 42,-3.3 41,-0.1 2,-0.3 0.539 122.5 -74.3 -97.0 -6.6 -21.5 -29.2 84.9 11 15 A G E < -A 8 0A 14 -3,-1.8 -3,-2.6 40,-0.2 -1,-0.3 -0.929 65.6 -32.0 145.2-167.6 -17.9 -28.3 85.5 12 16 A R E -Ab 7 55A 134 42,-1.1 44,-2.4 -2,-0.3 2,-0.3 -0.533 44.2-161.1 -91.5 151.2 -15.0 -25.9 84.5 13 17 A L E -Ab 6 56A 1 -7,-2.6 -7,-1.5 42,-0.2 2,-0.5 -0.957 11.3-148.9-129.9 152.3 -14.4 -24.3 81.2 14 18 A R E -Ab 5 57A 118 42,-2.3 44,-1.6 -2,-0.3 -9,-0.2 -0.921 24.8-170.0-122.5 104.0 -11.3 -22.7 79.5 15 19 A G - 0 0 4 -11,-3.1 2,-0.3 -2,-0.5 13,-0.2 0.047 14.1-129.6 -80.7-170.6 -12.2 -19.8 77.1 16 20 A I E -C 27 0B 59 11,-2.4 11,-3.0 42,-0.3 2,-0.4 -0.984 17.0-125.2-140.7 145.6 -10.2 -17.8 74.6 17 21 A R E -C 26 0B 115 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.784 23.6-149.7 -98.2 142.6 -9.9 -14.0 74.1 18 22 A L E -C 25 0B 20 7,-3.4 7,-1.6 -2,-0.4 2,-0.3 -0.903 7.8-130.5-116.5 138.9 -10.7 -12.5 70.7 19 23 A K + 0 0 160 -2,-0.4 113,-0.1 5,-0.2 0, 0.0 -0.623 29.5 166.4 -85.3 139.1 -9.3 -9.4 69.1 20 24 A T > - 0 0 14 -2,-0.3 3,-2.5 3,-0.1 431,-0.1 -0.971 50.2-103.6-145.2 149.6 -11.5 -6.7 67.5 21 25 A P T 3 S+ 0 0 93 0, 0.0 430,-0.0 0, 0.0 -2,-0.0 0.653 121.8 44.7 -37.5 -28.4 -10.8 -3.1 66.4 22 26 A G T 3 S- 0 0 50 1,-0.4 -3,-0.0 111,-0.0 111,-0.0 0.553 127.2 -68.2-100.4 -10.0 -12.5 -1.8 69.5 23 27 A G < - 0 0 22 -3,-2.5 -1,-0.4 2,-0.0 113,-0.1 -0.776 64.4 -50.2 140.6 170.8 -11.0 -4.1 72.1 24 28 A P - 0 0 45 0, 0.0 77,-0.7 0, 0.0 2,-0.3 -0.245 38.9-162.8 -78.9 165.5 -10.9 -7.8 73.2 25 29 A V E -CD 18 100B 0 -7,-1.6 -7,-3.4 75,-0.2 2,-0.4 -0.967 19.6-123.3-142.4 148.2 -13.8 -10.1 74.0 26 30 A S E -CD 17 99B 2 73,-2.4 73,-2.6 -2,-0.3 2,-0.4 -0.858 29.5-167.8 -98.9 134.2 -14.0 -13.4 75.9 27 31 A A E -CD 16 98B 0 -11,-3.0 -11,-2.4 -2,-0.4 2,-0.5 -0.949 18.3-168.2-128.0 139.7 -15.3 -16.4 74.1 28 32 A F E - D 0 97B 1 69,-3.0 69,-2.5 -2,-0.4 2,-0.4 -0.909 22.3-172.5-127.4 102.6 -16.3 -19.8 75.2 29 33 A L E + 0 0 11 29,-2.3 31,-0.5 -2,-0.5 67,-0.2 -0.801 54.3 10.3-108.2 132.9 -16.8 -22.1 72.2 30 34 A G E + 0 0 3 65,-0.4 -1,-0.2 -2,-0.4 66,-0.2 0.935 67.1 172.5 73.8 48.6 -18.2 -25.7 72.0 31 35 A I E - D 0 95B 0 64,-2.6 64,-2.4 -3,-0.3 -1,-0.2 -0.804 34.4-122.1 -84.5 124.4 -19.6 -26.2 75.4 32 36 A P E + D 0 94B 12 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.500 36.2 169.4 -66.5 131.2 -21.6 -29.5 75.6 33 37 A F + 0 0 5 60,-1.6 16,-0.8 -2,-0.2 2,-0.3 0.342 62.3 35.1-119.8 0.7 -25.2 -29.0 76.6 34 38 A A E S-M 48 0C 4 59,-0.8 -1,-0.1 14,-0.3 15,-0.1 -0.973 87.5 -96.1-147.9 157.6 -26.5 -32.5 75.9 35 39 A E E -M 47 0C 33 12,-2.9 12,-0.5 -2,-0.3 14,-0.1 -0.700 65.5 -92.5 -71.5 129.7 -25.5 -36.1 75.9 36 40 A P - 0 0 39 0, 0.0 2,-1.8 0, 0.0 55,-0.2 -0.201 34.8-132.1 -52.2 126.5 -24.4 -36.8 72.3 37 41 A P + 0 0 7 0, 0.0 6,-0.2 0, 0.0 2,-0.2 -0.432 60.2 123.7 -86.4 64.3 -27.4 -38.1 70.4 38 42 A M > + 0 0 83 -2,-1.8 3,-2.6 4,-0.1 4,-0.2 -0.450 58.8 6.3-105.9-176.1 -25.8 -41.1 68.7 39 43 A G G > S+ 0 0 39 1,-0.3 3,-1.4 2,-0.2 0, 0.0 -0.097 134.7 2.6 50.6-124.1 -26.7 -44.8 68.6 40 44 A P G 3 S+ 0 0 98 0, 0.0 -1,-0.3 0, 0.0 225,-0.0 0.559 130.5 63.2 -73.9 -6.2 -30.0 -45.6 70.4 41 45 A R G X S+ 0 0 84 -3,-2.6 3,-1.9 -5,-0.1 -2,-0.2 0.507 70.0 120.9 -95.6 -8.1 -30.5 -41.9 71.0 42 46 A R T < S+ 0 0 13 -3,-1.4 -4,-0.1 1,-0.3 223,-0.1 -0.315 85.0 12.5 -54.8 138.9 -30.7 -40.9 67.4 43 47 A F T 3 S+ 0 0 3 109,-0.4 122,-0.4 -6,-0.2 -1,-0.3 0.172 104.1 117.6 77.4 -16.7 -34.1 -39.3 66.8 44 48 A L S < S- 0 0 43 -3,-1.9 -1,-0.2 1,-0.1 3,-0.1 -0.395 77.9 -90.1 -79.5 156.9 -34.9 -39.0 70.6 45 49 A P - 0 0 53 0, 0.0 -1,-0.1 0, 0.0 123,-0.1 -0.319 60.2 -93.6 -52.8 148.0 -35.4 -35.8 72.5 46 50 A P - 0 0 24 0, 0.0 -12,-0.0 0, 0.0 122,-0.0 -0.367 32.8-142.1 -70.5 148.7 -32.0 -34.6 73.9 47 51 A E E -M 35 0C 83 -12,-0.5 -12,-2.9 -3,-0.1 3,-0.1 -0.891 31.1 -98.9-106.1 144.4 -30.8 -35.5 77.4 48 52 A P E -M 34 0C 86 0, 0.0 -14,-0.3 0, 0.0 -15,-0.1 -0.285 43.6 -98.0 -64.3 142.9 -28.9 -33.0 79.5 49 53 A K - 0 0 77 -16,-0.8 -14,-0.1 -15,-0.1 3,-0.1 -0.367 40.2-123.4 -58.2 134.5 -25.1 -33.2 79.5 50 54 A Q - 0 0 124 1,-0.1 -1,-0.1 -3,-0.1 -40,-0.1 -0.558 37.8 -86.7 -80.1 149.3 -23.9 -35.1 82.7 51 55 A P - 0 0 106 0, 0.0 2,-0.3 0, 0.0 -40,-0.2 -0.222 48.1-147.2 -56.1 141.8 -21.4 -33.2 85.0 52 56 A W - 0 0 46 -42,-3.3 2,-0.3 2,-0.1 -40,-0.2 -0.852 7.9-131.2-115.3 149.5 -17.7 -33.6 84.0 53 57 A S S S+ 0 0 122 -2,-0.3 2,-0.1 -42,-0.1 -42,-0.0 -0.735 73.6 17.2 -88.5 146.9 -14.5 -33.8 85.9 54 58 A G S S- 0 0 35 -2,-0.3 -42,-1.1 2,-0.1 2,-0.5 -0.448 100.3 -47.6 95.9-167.1 -11.7 -31.6 84.7 55 59 A V E -b 12 0A 65 -2,-0.1 2,-0.4 -44,-0.1 -42,-0.2 -0.949 46.2-138.1-114.4 126.4 -11.5 -28.5 82.4 56 60 A V E -b 13 0A 32 -44,-2.4 -42,-2.3 -2,-0.5 2,-1.0 -0.695 20.0-124.1 -83.0 128.8 -13.3 -28.5 79.1 57 61 A D E +b 14 0A 67 -2,-0.4 3,-0.3 -44,-0.2 -42,-0.1 -0.640 36.7 169.3 -70.0 103.0 -11.4 -26.9 76.2 58 62 A A + 0 0 0 -44,-1.6 -29,-2.3 -2,-1.0 -42,-0.3 -0.291 45.8 103.2-109.9 44.2 -13.8 -24.1 75.0 59 63 A T S S+ 0 0 38 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.2 0.677 79.0 40.4 -96.6 -21.4 -11.3 -22.5 72.7 60 64 A T S S- 0 0 68 -31,-0.5 -1,-0.1 -3,-0.3 -44,-0.0 -0.930 85.8 -97.1-134.5 153.8 -12.6 -23.8 69.5 61 65 A F - 0 0 37 -2,-0.3 2,-0.1 1,-0.1 3,-0.1 -0.272 40.1-129.8 -61.9 147.9 -15.9 -24.5 67.7 62 66 A Q - 0 0 72 1,-0.2 63,-0.1 30,-0.1 -1,-0.1 -0.359 40.2 -55.9 -93.0 176.7 -17.3 -28.1 67.7 63 67 A S - 0 0 9 28,-0.3 2,-0.2 -2,-0.1 -1,-0.2 -0.062 52.7-115.2 -49.7 144.7 -18.6 -30.4 65.0 64 68 A V E -n 88 0D 0 23,-1.8 25,-2.5 22,-0.2 2,-0.2 -0.597 39.6 -97.5 -78.7 144.7 -21.3 -29.3 62.7 65 69 A a E -n 89 0D 1 57,-0.4 25,-0.2 -2,-0.2 57,-0.1 -0.491 54.5 -87.6 -64.3 133.0 -24.6 -31.3 62.9 66 70 A Y S S+ 0 0 49 23,-1.3 2,-0.3 -2,-0.2 83,-0.3 -0.136 71.8 148.3 -48.5 119.1 -24.7 -34.0 60.2 67 71 A Q - 0 0 3 -3,-0.1 2,-0.2 475,-0.1 54,-0.1 -0.932 51.5 -85.7-149.7 166.2 -26.2 -32.5 57.1 68 72 A Y - 0 0 2 52,-0.7 2,-0.6 -2,-0.3 474,-0.2 -0.507 41.6-134.2 -68.8 146.8 -26.4 -32.3 53.3 69 73 A V - 0 0 5 472,-2.8 2,-0.6 -2,-0.2 474,-0.2 -0.933 14.5-129.7-110.4 114.3 -23.8 -30.0 51.7 70 74 A D + 0 0 11 -2,-0.6 3,-0.2 9,-0.1 12,-0.1 -0.481 36.3 165.2 -68.7 112.3 -25.1 -27.6 49.1 71 75 A T + 0 0 6 -2,-0.6 -1,-0.1 496,-0.4 498,-0.1 -0.152 28.1 125.6-122.6 34.0 -22.8 -28.0 46.1 72 76 A L S S+ 0 0 9 1,-0.3 -1,-0.1 495,-0.1 496,-0.0 0.953 86.3 26.3 -48.6 -53.3 -24.8 -26.3 43.3 73 77 A Y S > S- 0 0 16 -3,-0.2 3,-2.3 3,-0.1 -1,-0.3 -0.752 86.2-145.6-124.2 78.8 -21.9 -24.1 42.4 74 78 A P T 3 S+ 0 0 11 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.150 84.8 9.9 -47.5 128.9 -18.5 -25.6 43.3 75 79 A G T 3 S+ 0 0 62 1,-0.2 2,-0.5 470,-0.1 -4,-0.0 0.407 94.8 131.5 80.2 -1.3 -16.0 -23.0 44.5 76 80 A F X> - 0 0 26 -3,-2.3 4,-2.4 1,-0.1 3,-0.7 -0.731 49.7-152.3 -90.0 128.9 -18.7 -20.2 44.6 77 81 A E H 3> S+ 0 0 100 -2,-0.5 4,-2.5 1,-0.2 5,-0.2 0.870 89.5 68.9 -67.5 -38.5 -18.7 -18.1 47.9 78 82 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 352,-0.1 0.788 116.9 23.5 -50.2 -35.2 -22.4 -17.3 47.7 79 83 A T H X4 S+ 0 0 1 -3,-0.7 3,-1.2 -6,-0.2 4,-0.3 0.771 120.5 56.8 -98.6 -34.8 -23.3 -20.9 48.4 80 84 A E H >< S+ 0 0 52 -4,-2.4 3,-1.1 1,-0.3 -3,-0.2 0.759 91.1 71.0 -73.5 -24.1 -20.1 -22.2 50.2 81 85 A M T 3< S+ 0 0 42 -4,-2.5 47,-0.3 1,-0.3 -1,-0.3 0.634 101.6 47.9 -65.9 -12.3 -20.3 -19.5 52.9 82 86 A W T < S+ 0 0 48 -3,-1.2 -1,-0.3 -5,-0.2 40,-0.2 0.529 94.0 100.7-103.8 -10.5 -23.3 -21.4 54.2 83 87 A N S < S- 0 0 8 -3,-1.1 -14,-0.1 -4,-0.3 40,-0.0 -0.282 89.6 -74.6 -72.8 159.0 -21.7 -24.9 54.1 84 88 A P - 0 0 12 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 -0.298 37.7-170.6 -51.8 127.9 -20.2 -26.7 57.1 85 89 A N S S+ 0 0 35 -3,-0.1 2,-0.3 2,-0.1 -2,-0.0 0.099 70.9 44.4-109.7 21.8 -16.9 -25.2 58.2 86 90 A R S S- 0 0 97 0, 0.0 -22,-0.2 0, 0.0 -24,-0.1 -0.952 105.0 -71.7-152.0 159.1 -16.0 -28.1 60.6 87 91 A E - 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