==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 19-OCT-10 2XUD . COMPND 2 MOLECULE: ACETYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: MUS MUSCULUS; . AUTHOR Y.BOURNE,Z.RADIC,P.TAYLOR,P.MARCHOT . 1068 4 6 4 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 39057.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 674 63.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 101 9.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 66 6.2 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 . 6 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 3 0.3 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 . 58 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 130 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 273 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 18 1.7 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 6 2 3 5 2 1 2 4 0 2 2 0 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 5 3 4 2 4 2 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 . 4 0 0 6 2 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 2 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 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 E > 0 0 157 0, 0.0 3,-1.5 0, 0.0 8,-0.0 0.000 360.0 360.0 360.0 -30.4 29.5 14.8 55.5 2 2 A G T 3 + 0 0 79 1,-0.2 0, 0.0 3,-0.0 0, 0.0 0.733 360.0 22.4 -24.5 -62.3 27.3 15.8 58.5 3 3 A R T 3 S+ 0 0 256 2,-0.1 -1,-0.2 3,-0.0 0, 0.0 0.365 94.3 115.7-105.1 1.4 24.9 18.3 56.9 4 4 A E S < S- 0 0 67 -3,-1.5 5,-0.1 1,-0.1 14,-0.0 -0.193 80.6 -89.4 -68.2 163.3 25.0 17.2 53.2 5 5 A D > - 0 0 47 1,-0.2 3,-2.2 3,-0.1 -1,-0.1 -0.692 34.1-146.9 -79.7 114.7 22.0 15.8 51.4 6 6 A P G > S+ 0 0 105 0, 0.0 3,-0.8 0, 0.0 -1,-0.2 0.661 94.1 64.2 -55.8 -21.9 22.2 12.0 52.0 7 7 A Q G 3 S+ 0 0 50 1,-0.2 100,-0.2 3,-0.0 -2,-0.1 0.506 98.9 56.0 -84.2 -1.7 20.7 11.3 48.6 8 8 A L G < S+ 0 0 15 -3,-2.2 11,-2.4 11,-0.1 2,-0.6 0.294 80.3 94.8-115.8 7.4 23.7 12.8 46.8 9 9 A L E < +A 18 0A 31 -3,-0.8 2,-0.4 9,-0.2 9,-0.2 -0.909 48.9 164.9-103.9 118.0 26.6 10.8 48.3 10 10 A V E -A 17 0A 9 7,-2.2 7,-3.2 -2,-0.6 2,-0.4 -0.982 26.6-144.2-131.2 141.3 27.6 7.9 46.1 11 11 A R E +A 16 0A 160 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.898 20.3 177.3-101.8 137.8 30.7 5.6 46.0 12 12 A V E > -A 15 0A 6 3,-2.9 3,-2.1 -2,-0.4 174,-0.1 -0.731 52.2 -77.7-123.4 178.6 32.1 4.3 42.8 13 13 A R T 3 S+ 0 0 160 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.765 131.6 43.1 -48.0 -35.1 35.3 2.1 42.1 14 14 A G T 3 S- 0 0 11 1,-0.3 42,-2.0 22,-0.1 2,-0.3 0.471 122.7 -88.7 -93.2 -5.8 37.6 5.1 42.5 15 15 A G E < -A 12 0A 4 -3,-2.1 -3,-2.9 40,-0.2 -1,-0.3 -0.906 64.9 -12.9 136.5-161.9 35.9 6.6 45.6 16 16 A Q E -Ab 11 59A 62 42,-0.8 44,-3.1 -2,-0.3 2,-0.4 -0.566 48.1-170.7 -88.7 141.1 33.3 8.9 46.9 17 17 A L E -Ab 10 60A 1 -7,-3.2 -7,-2.2 -2,-0.2 2,-0.5 -0.970 13.8-151.4-127.1 146.0 31.4 11.5 44.9 18 18 A R E -Ab 9 61A 61 42,-2.4 44,-2.9 -2,-0.4 -9,-0.2 -0.977 21.2-172.1-113.8 121.6 29.0 14.2 45.8 19 19 A G - 0 0 4 -11,-2.4 2,-0.3 -2,-0.5 13,-0.2 -0.188 18.5-108.5 -94.4-164.7 26.4 15.1 43.2 20 20 A I E -C 31 0B 53 11,-2.7 11,-2.4 42,-0.3 2,-0.6 -0.974 12.8-126.2-135.1 142.9 23.9 17.9 43.0 21 21 A R E -C 30 0B 113 -2,-0.3 2,-0.3 9,-0.2 9,-0.2 -0.778 35.7-169.4 -86.9 116.2 20.1 18.3 43.3 22 22 A L E -C 29 0B 30 7,-2.8 7,-2.2 -2,-0.6 2,-0.5 -0.780 19.7-120.4-110.5 153.0 18.8 20.0 40.1 23 23 A K E -C 28 0B 167 -2,-0.3 113,-0.1 5,-0.2 3,-0.0 -0.792 27.3-179.7 -91.7 127.4 15.3 21.4 39.3 24 24 A A E > -C 27 0B 10 3,-1.4 3,-1.4 -2,-0.5 432,-0.0 -0.892 44.8-102.0-114.8 157.8 13.4 20.1 36.4 25 25 A P T 3 S+ 0 0 68 0, 0.0 -1,-0.1 0, 0.0 431,-0.1 0.865 122.8 38.1 -43.1 -50.7 10.0 21.4 35.4 26 26 A G T 3 S- 0 0 58 1,-0.2 -3,-0.0 111,-0.1 111,-0.0 0.579 130.3 -62.0 -81.9 -12.6 8.2 18.5 37.0 27 27 A G E < S-C 24 0B 20 -3,-1.4 -3,-1.4 2,-0.0 -1,-0.2 -0.938 72.7 -31.0 152.3-176.0 10.5 18.1 40.0 28 28 A P E -C 23 0B 40 0, 0.0 77,-0.8 0, 0.0 2,-0.3 -0.344 43.0-175.0 -76.2 149.1 14.0 17.3 41.3 29 29 A V E -CD 22 104B 0 -7,-2.2 -7,-2.8 75,-0.2 2,-0.4 -0.921 23.6-120.0-130.0 163.3 16.6 15.1 39.7 30 30 A S E -CD 21 103B 0 73,-2.9 73,-2.5 -2,-0.3 2,-0.4 -0.863 27.5-171.1-101.9 134.5 20.1 14.0 40.8 31 31 A A E -CD 20 102B 0 -11,-2.4 -11,-2.7 -2,-0.4 2,-0.5 -0.975 16.5-169.4-125.6 140.9 23.2 14.8 38.8 32 32 A F E - D 0 101B 0 69,-3.0 69,-2.8 -2,-0.4 3,-0.4 -0.911 24.1-174.1-125.6 103.2 26.8 13.6 39.1 33 33 A L E +n 63 0C 10 29,-2.5 31,-0.6 -2,-0.5 67,-0.2 -0.783 54.6 15.5-108.1 139.0 28.8 15.8 36.8 34 34 A G E + 0 0 3 65,-0.4 -1,-0.2 -2,-0.3 66,-0.2 0.893 68.8 170.6 68.8 42.9 32.5 15.6 35.9 35 35 A I E - D 0 99B 0 64,-2.8 64,-3.0 -3,-0.4 2,-0.3 -0.734 31.7-130.8 -78.8 123.7 33.2 12.0 37.1 36 36 A P E + D 0 98B 6 0, 0.0 62,-0.2 0, 0.0 -22,-0.1 -0.629 30.9 173.2 -73.9 133.7 36.7 11.0 35.9 37 37 A F + 0 0 4 60,-1.5 16,-0.9 -2,-0.3 2,-0.3 0.316 64.1 34.1-116.3 3.9 36.8 7.6 34.2 38 38 A A B S-O 52 0D 3 59,-0.7 -1,-0.1 14,-0.3 15,-0.1 -0.992 88.0 -91.6-152.2 156.4 40.4 7.8 33.0 39 39 A E - 0 0 20 12,-2.5 12,-0.4 -2,-0.3 14,-0.1 -0.559 65.4 -89.7 -66.1 131.9 43.9 9.1 33.8 40 40 A P - 0 0 24 0, 0.0 2,-2.7 0, 0.0 55,-0.2 -0.224 37.0-134.5 -50.7 115.0 44.3 12.6 32.2 41 41 A P + 0 0 5 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.298 58.7 131.3 -77.5 64.6 45.6 11.8 28.7 42 42 A V > - 0 0 61 -2,-2.7 3,-1.6 4,-0.1 2,-0.3 -0.672 54.7 -3.2-113.6 163.0 48.4 14.5 28.8 43 43 A G G > S+ 0 0 44 1,-0.3 3,-1.4 -2,-0.2 0, 0.0 -0.402 136.7 9.4 63.6-117.7 52.1 14.8 28.1 44 44 A S G 3 S+ 0 0 87 -2,-0.3 -1,-0.3 1,-0.2 -2,-0.0 0.464 126.8 64.7 -74.1 0.4 53.5 11.4 27.2 45 45 A R G X + 0 0 66 -3,-1.6 3,-1.8 -5,-0.1 -1,-0.2 0.374 69.2 123.3-103.9 0.9 49.9 10.0 27.0 46 46 A R T < S+ 0 0 12 -3,-1.4 -4,-0.1 1,-0.3 111,-0.1 -0.442 83.8 11.4 -63.4 138.1 48.8 12.1 24.1 47 47 A F T 3 S+ 0 0 2 109,-0.6 122,-0.5 1,-0.2 -1,-0.3 0.417 107.2 123.9 71.8 5.0 47.6 9.9 21.2 48 48 A M S < S- 0 0 38 -3,-1.8 -1,-0.2 119,-0.1 118,-0.1 -0.600 72.8 -95.7-101.4 148.6 47.7 6.9 23.6 49 49 A P - 0 0 52 0, 0.0 -1,-0.1 0, 0.0 122,-0.1 -0.354 55.5-101.3 -54.3 143.8 44.9 4.4 24.6 50 50 A P - 0 0 23 0, 0.0 -12,-0.0 0, 0.0 3,-0.0 -0.338 29.8-141.1 -74.1 153.0 43.3 5.6 27.9 51 51 A E - 0 0 88 -12,-0.4 -12,-2.5 -3,-0.1 3,-0.1 -0.901 31.5 -93.0-112.2 141.8 44.1 4.1 31.2 52 52 A P B -O 38 0D 94 0, 0.0 -14,-0.3 0, 0.0 -15,-0.1 -0.184 51.9 -95.1 -49.9 137.5 41.6 3.5 34.0 53 53 A K - 0 0 64 -16,-0.9 -14,-0.1 -15,-0.1 3,-0.1 -0.345 37.6-125.1 -56.0 129.3 41.2 6.3 36.5 54 54 A R - 0 0 141 -3,-0.1 -40,-0.1 1,-0.1 -1,-0.1 -0.580 37.7 -96.5 -72.5 139.3 43.4 5.8 39.6 55 55 A P - 0 0 85 0, 0.0 2,-0.2 0, 0.0 -40,-0.2 -0.270 37.1-152.5 -58.7 142.7 41.4 6.0 42.9 56 56 A W - 0 0 50 -42,-2.0 2,-0.3 2,-0.1 -40,-0.1 -0.642 10.1-129.7-102.1 167.0 41.2 9.3 44.8 57 57 A S + 0 0 120 -2,-0.2 2,-0.1 -42,-0.1 -42,-0.0 -0.884 68.7 25.8-116.2 156.2 40.7 9.7 48.5 58 58 A G S S- 0 0 45 -2,-0.3 -42,-0.8 2,-0.1 2,-0.7 -0.388 107.5 -42.1 84.1-170.4 38.2 12.0 50.1 59 59 A V E -b 16 0A 58 -2,-0.1 2,-0.5 -44,-0.1 -42,-0.2 -0.842 52.7-143.5-102.8 117.0 35.0 13.2 48.5 60 60 A L E -b 17 0A 43 -44,-3.1 -42,-2.4 -2,-0.7 2,-0.6 -0.672 19.4-127.2 -78.5 125.3 35.2 14.2 44.8 61 61 A D E +b 18 0A 80 -2,-0.5 3,-0.2 -44,-0.2 -42,-0.1 -0.636 31.7 173.9 -74.7 117.0 32.9 17.1 44.0 62 62 A A + 0 0 0 -44,-2.9 -29,-2.5 -2,-0.6 -42,-0.3 -0.372 42.7 108.9-119.4 53.1 30.7 16.2 41.1 63 63 A T B S+n 33 0C 35 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.1 0.475 72.5 46.3-109.8 -5.4 28.4 19.3 40.9 64 64 A T S S- 0 0 76 -31,-0.6 -1,-0.1 -3,-0.2 2,-0.0 -0.977 86.9 -99.9-137.2 149.9 29.7 20.9 37.7 65 65 A F - 0 0 35 -2,-0.3 2,-0.1 64,-0.1 3,-0.1 -0.354 43.0-133.9 -60.9 147.7 30.6 19.9 34.2 66 66 A Q - 0 0 68 1,-0.2 63,-0.1 30,-0.1 -32,-0.1 -0.352 39.2 -49.8 -98.0-179.2 34.3 19.4 33.6 67 67 A N - 0 0 38 28,-0.2 2,-0.3 -2,-0.1 -1,-0.2 -0.090 53.1-123.0 -51.6 146.7 36.7 20.6 30.8 68 68 A V E -p 92 0E 0 23,-2.1 25,-2.4 -3,-0.1 27,-0.1 -0.663 36.7 -95.0 -89.7 144.9 35.8 19.9 27.2 69 69 A a E -p 93 0E 1 57,-0.3 25,-0.2 -2,-0.3 57,-0.1 -0.405 54.7 -88.3 -63.1 133.7 38.3 18.0 25.1 70 70 A Y + 0 0 46 23,-0.9 83,-0.4 -2,-0.1 2,-0.3 -0.159 70.0 148.1 -46.6 129.2 40.6 20.2 23.1 71 71 A Q - 0 0 4 -3,-0.1 2,-0.2 81,-0.1 54,-0.1 -0.983 52.8 -79.9-160.4 162.7 39.0 21.1 19.8 72 72 A Y - 0 0 77 52,-0.8 2,-0.5 -2,-0.3 52,-0.0 -0.560 44.1-140.8 -68.4 134.2 38.5 23.6 17.0 73 73 A V - 0 0 58 -2,-0.2 2,-0.2 14,-0.1 14,-0.1 -0.912 18.8-119.7-103.7 120.3 35.9 26.2 18.0 74 74 A D + 0 0 24 -2,-0.5 3,-0.1 9,-0.2 13,-0.1 -0.392 40.0 163.3 -64.3 124.8 33.5 27.2 15.2 75 75 A T + 0 0 88 -2,-0.2 -1,-0.1 1,-0.1 9,-0.0 0.150 35.5 116.3-126.9 20.2 33.7 31.0 14.3 76 76 A L S S+ 0 0 70 1,-0.3 -1,-0.1 7,-0.0 -2,-0.0 0.833 97.4 14.3 -55.4 -37.7 32.0 31.1 10.9 77 77 A Y S > S- 0 0 36 3,-0.1 3,-1.9 -3,-0.1 -1,-0.3 -0.625 87.8-153.8-139.3 73.2 29.2 33.3 12.4 78 78 A P T 3 S+ 0 0 103 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.175 78.5 17.7 -56.9 145.1 30.4 34.6 15.8 79 79 A G T 3 S+ 0 0 70 1,-0.2 2,-0.4 2,-0.1 -4,-0.0 0.177 92.2 128.2 82.0 -15.9 27.5 35.5 18.2 80 80 A F X> - 0 0 30 -3,-1.9 4,-2.5 1,-0.1 3,-1.6 -0.610 56.0-145.3 -82.0 123.0 24.9 33.4 16.3 81 81 A E H 3> S+ 0 0 116 -2,-0.4 4,-2.1 1,-0.3 5,-0.2 0.844 93.8 68.9 -55.8 -34.3 22.9 30.9 18.3 82 82 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 353,-0.1 0.769 116.8 21.9 -59.2 -29.1 22.8 28.4 15.4 83 83 A T H X4 S+ 0 0 3 -3,-1.6 3,-1.4 -6,-0.2 4,-0.5 0.734 117.1 63.1-105.8 -33.4 26.5 27.8 15.7 84 84 A E H >< S+ 0 0 64 -4,-2.5 3,-1.3 1,-0.3 -3,-0.2 0.849 90.8 65.9 -66.1 -37.5 27.2 28.8 19.3 85 85 A M T 3< S+ 0 0 40 -4,-2.1 47,-0.3 1,-0.3 -1,-0.3 0.634 104.7 47.1 -59.0 -12.5 25.0 26.2 20.9 86 86 A W T < S+ 0 0 64 -3,-1.4 -1,-0.3 -5,-0.2 40,-0.2 0.558 93.4 96.4-103.0 -11.0 27.4 23.6 19.5 87 87 A N S < S- 0 0 19 -3,-1.3 -14,-0.1 -4,-0.5 40,-0.1 -0.438 93.3 -79.7 -76.6 153.6 30.6 25.3 20.6 88 88 A P - 0 0 28 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.247 32.9-164.7 -54.6 134.6 32.2 24.3 24.0 89 89 A N S S+ 0 0 57 2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 0.105 73.9 50.9-107.8 17.5 30.5 25.7 27.0 90 90 A R S S- 0 0 98 40,-0.0 -24,-0.1 0, 0.0 -23,-0.1 -0.941 102.4 -75.9-144.2 161.7 33.5 24.9 29.3 91 91 A E - 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