==== 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 2XUI . 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) . 39487.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 682 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 102 9.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 65 6.1 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 . 57 5.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 128 12.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 282 26.4 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 9 3 0 6 2 2 2 4 0 2 1 1 4 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 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 1 5 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 . 4 2 0 0 0 0 0 0 0 1 1 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 0 155 0, 0.0 3,-0.1 0, 0.0 4,-0.1 0.000 360.0 360.0 360.0 155.7 29.8 14.8 55.7 2 2 A G + 0 0 76 1,-0.2 2,-0.2 2,-0.2 0, 0.0 -0.927 360.0 43.3-126.5 20.3 27.8 15.3 57.7 3 3 A R S S+ 0 0 227 2,-0.1 -1,-0.2 3,-0.0 0, 0.0 -0.464 95.5 74.6 -79.1 175.7 25.9 18.6 57.1 4 4 A E S S- 0 0 74 -2,-0.2 -2,-0.2 -3,-0.1 4,-0.0 0.218 99.8 -52.7 91.6 144.5 25.2 18.4 53.3 5 5 A D > - 0 0 39 1,-0.2 3,-1.2 3,-0.1 -2,-0.1 -0.308 39.2-157.4 -66.1 120.0 22.7 16.4 51.3 6 6 A P G > S+ 0 0 100 0, 0.0 3,-0.7 0, 0.0 -1,-0.2 0.622 89.2 64.8 -69.8 -14.4 23.0 12.6 52.0 7 7 A Q G 3 S+ 0 0 86 1,-0.2 100,-0.3 3,-0.0 -2,-0.1 0.436 97.4 57.8 -87.2 2.7 21.4 11.7 48.7 8 8 A L G < S+ 0 0 10 -3,-1.2 11,-2.4 11,-0.1 2,-0.6 0.227 79.2 99.5-117.9 11.9 24.4 13.2 46.8 9 9 A L E < +A 18 0A 32 -3,-0.7 2,-0.4 9,-0.2 9,-0.2 -0.902 46.1 164.3-103.6 116.6 27.2 11.1 48.3 10 10 A V E -A 17 0A 7 7,-2.2 7,-3.3 -2,-0.6 2,-0.5 -0.985 27.3-144.6-133.6 144.1 28.4 8.2 46.1 11 11 A R E +A 16 0A 163 -2,-0.4 2,-0.2 5,-0.2 5,-0.2 -0.918 19.2 178.4-105.6 130.1 31.5 6.0 46.0 12 12 A V E > -A 15 0A 6 3,-2.8 3,-2.0 -2,-0.5 174,-0.1 -0.708 52.6 -83.5-115.6 173.7 32.9 4.8 42.8 13 13 A R T 3 S+ 0 0 166 1,-0.3 3,-0.1 -2,-0.2 -2,-0.0 0.712 129.9 50.4 -48.2 -25.1 36.0 2.7 42.3 14 14 A G T 3 S- 0 0 11 1,-0.3 42,-2.4 41,-0.1 2,-0.3 0.592 121.5 -87.8 -96.2 -11.6 38.2 5.8 42.5 15 15 A G E < -A 12 0A 3 -3,-2.0 -3,-2.8 40,-0.2 -1,-0.3 -0.915 67.1 -18.1 139.4-163.4 36.7 7.2 45.8 16 16 A Q E -Ab 11 59A 62 42,-0.7 44,-3.3 -2,-0.3 2,-0.4 -0.548 50.0-166.1 -83.2 143.0 33.9 9.4 47.1 17 17 A L E -Ab 10 60A 0 -7,-3.3 -7,-2.2 42,-0.2 2,-0.6 -0.971 10.8-151.9-124.6 142.7 32.0 11.9 44.9 18 18 A R E -Ab 9 61A 70 42,-2.5 44,-2.9 -2,-0.4 -9,-0.2 -0.973 21.1-171.5-113.4 120.8 29.7 14.7 45.9 19 19 A G - 0 0 4 -11,-2.4 2,-0.4 -2,-0.6 13,-0.2 -0.134 17.6-113.0 -92.9-165.4 27.0 15.5 43.3 20 20 A I E -C 31 0B 56 11,-2.4 11,-2.4 42,-0.3 2,-0.7 -0.997 13.0-128.3-140.1 135.5 24.5 18.3 43.1 21 21 A R E -C 30 0B 120 -2,-0.4 2,-0.2 9,-0.2 9,-0.2 -0.783 35.6-169.6 -81.4 111.6 20.7 18.4 43.3 22 22 A L E -C 29 0B 32 7,-2.7 7,-2.3 -2,-0.7 2,-0.5 -0.685 19.9-115.0-101.9 160.3 19.5 20.3 40.1 23 23 A K E -C 28 0B 166 -2,-0.2 113,-0.1 5,-0.2 3,-0.0 -0.801 28.3-179.3 -95.2 128.2 16.0 21.6 39.3 24 24 A A E > -C 27 0B 11 3,-1.2 3,-1.1 -2,-0.5 432,-0.0 -0.849 44.2-102.9-113.0 161.2 14.0 20.2 36.4 25 25 A P T 3 S+ 0 0 69 0, 0.0 -1,-0.1 0, 0.0 431,-0.1 0.869 122.1 39.0 -49.1 -42.9 10.6 21.5 35.5 26 26 A G T 3 S- 0 0 58 1,-0.3 -3,-0.0 111,-0.0 111,-0.0 0.573 131.0 -62.3 -87.1 -9.2 8.8 18.5 37.1 27 27 A G E < S-C 24 0B 22 -3,-1.1 -3,-1.2 2,-0.0 -1,-0.3 -0.903 74.5 -29.9 147.2-177.0 11.1 18.2 40.1 28 28 A P E -C 23 0B 40 0, 0.0 77,-0.9 0, 0.0 2,-0.3 -0.299 42.0-170.6 -79.4 149.2 14.7 17.6 41.2 29 29 A V E -CD 22 104B 0 -7,-2.3 -7,-2.7 75,-0.2 2,-0.4 -0.944 23.1-120.5-127.6 155.0 17.4 15.4 39.6 30 30 A S E -CD 21 103B 0 73,-3.1 73,-2.6 -2,-0.3 2,-0.4 -0.808 28.5-170.0 -91.5 132.2 20.9 14.2 40.8 31 31 A A E -CD 20 102B 0 -11,-2.4 -11,-2.4 -2,-0.4 2,-0.6 -0.985 15.9-173.1-126.1 132.4 23.9 15.3 38.8 32 32 A F E - D 0 101B 0 69,-3.2 69,-2.7 -2,-0.4 3,-0.4 -0.928 24.9-176.1-121.4 100.7 27.4 14.0 39.1 33 33 A L E +m 63 0C 9 29,-2.6 31,-0.5 -2,-0.6 67,-0.2 -0.767 52.6 13.9-110.1 143.1 29.4 16.2 36.8 34 34 A G E + 0 0 3 -2,-0.3 -1,-0.2 1,-0.2 66,-0.2 0.837 68.3 170.3 65.2 37.6 33.0 16.1 35.8 35 35 A I E - D 0 99B 0 64,-2.5 64,-3.0 -3,-0.4 2,-0.3 -0.697 34.0-128.2 -73.7 123.5 33.9 12.6 37.2 36 36 A P E + D 0 98B 6 0, 0.0 62,-0.2 0, 0.0 -22,-0.1 -0.609 32.0 174.3 -75.7 135.7 37.4 11.8 35.9 37 37 A F + 0 0 3 60,-1.8 16,-1.0 -2,-0.3 2,-0.3 0.413 61.4 35.0-119.3 -2.6 37.6 8.4 34.2 38 38 A A B S-N 52 0D 3 59,-0.9 -1,-0.1 14,-0.3 59,-0.1 -0.976 88.5 -94.0-142.7 158.7 41.2 8.5 32.9 39 39 A E - 0 0 24 12,-3.2 12,-0.4 -2,-0.3 14,-0.1 -0.564 66.7 -87.0 -64.8 137.4 44.6 9.8 33.8 40 40 A P - 0 0 29 0, 0.0 2,-2.2 0, 0.0 55,-0.2 -0.243 37.3-132.7 -52.2 125.3 44.9 13.2 32.1 41 41 A P + 0 0 4 0, 0.0 6,-0.2 0, 0.0 2,-0.2 -0.256 61.0 128.6 -80.4 60.4 46.3 12.4 28.6 42 42 A V > + 0 0 62 -2,-2.2 3,-2.6 3,-0.1 2,-0.0 -0.517 53.5 0.7-113.6 170.8 49.0 15.1 28.7 43 43 A G G > S+ 0 0 47 1,-0.3 3,-1.6 2,-0.2 0, 0.0 -0.319 137.0 6.2 59.3-123.5 52.7 15.5 28.1 44 44 A S G 3 S+ 0 0 88 1,-0.3 -1,-0.3 3,-0.1 226,-0.0 0.524 128.6 65.9 -70.7 -4.7 54.2 12.1 27.1 45 45 A R G X + 0 0 67 -3,-2.6 3,-2.1 -5,-0.1 -1,-0.3 0.483 68.0 120.8 -94.0 -6.7 50.6 10.7 27.0 46 46 A R T < S+ 0 0 14 -3,-1.6 -4,-0.1 1,-0.3 224,-0.1 -0.408 87.8 9.8 -57.6 134.0 49.4 12.9 24.0 47 47 A F T 3 S+ 0 0 2 109,-0.5 122,-0.4 1,-0.2 -1,-0.3 0.318 107.5 119.6 72.4 -5.7 48.3 10.6 21.2 48 48 A M S < S- 0 0 39 -3,-2.1 -1,-0.2 119,-0.1 118,-0.1 -0.561 75.1 -94.8 -87.9 151.3 48.6 7.6 23.6 49 49 A P - 0 0 51 0, 0.0 -1,-0.1 0, 0.0 2,-0.1 -0.304 54.6 -93.9 -57.1 150.5 45.7 5.2 24.6 50 50 A P - 0 0 24 0, 0.0 3,-0.0 0, 0.0 -12,-0.0 -0.411 31.3-146.2 -71.9 144.3 44.0 6.3 27.9 51 51 A E - 0 0 105 -12,-0.4 -12,-3.2 -2,-0.1 3,-0.1 -0.914 33.8 -96.6-105.4 137.9 45.1 4.8 31.3 52 52 A P B -N 38 0D 89 0, 0.0 -14,-0.3 0, 0.0 2,-0.1 -0.137 49.4 -89.6 -51.8 143.2 42.3 4.3 34.0 53 53 A K - 0 0 70 -16,-1.0 -14,-0.1 -15,-0.1 3,-0.1 -0.363 39.4-127.8 -58.8 124.8 42.0 7.0 36.6 54 54 A R - 0 0 158 -2,-0.1 -1,-0.1 -3,-0.1 -40,-0.1 -0.542 38.1 -96.2 -70.3 139.3 44.2 6.4 39.6 55 55 A P - 0 0 89 0, 0.0 2,-0.2 0, 0.0 -40,-0.2 -0.196 40.0-152.3 -59.8 150.6 42.1 6.6 42.9 56 56 A W - 0 0 54 -42,-2.4 2,-0.3 2,-0.1 -40,-0.2 -0.695 8.8-123.5-115.2 170.3 42.0 9.8 44.9 57 57 A S S S+ 0 0 119 -2,-0.2 2,-0.1 -42,-0.1 -42,-0.0 -0.843 71.1 22.7-116.0 157.0 41.5 10.6 48.6 58 58 A G S S- 0 0 50 -2,-0.3 -42,-0.7 2,-0.1 2,-0.6 -0.285 107.3 -45.4 79.9-174.8 38.8 12.8 50.2 59 59 A V E -b 16 0A 49 -44,-0.1 2,-0.4 -2,-0.1 -42,-0.2 -0.811 53.6-139.3 -93.5 122.5 35.6 13.7 48.5 60 60 A L E -b 17 0A 39 -44,-3.3 -42,-2.5 -2,-0.6 2,-0.6 -0.681 20.4-126.1 -76.9 131.6 35.9 14.6 44.8 61 61 A D E +b 18 0A 80 -2,-0.4 3,-0.2 -44,-0.2 -42,-0.1 -0.721 32.2 174.3 -80.6 120.2 33.5 17.5 44.0 62 62 A A + 0 0 0 -44,-2.9 -29,-2.6 -2,-0.6 -42,-0.3 -0.341 42.8 110.3-122.4 51.0 31.4 16.6 41.1 63 63 A T B S+m 33 0C 35 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.1 0.469 71.7 43.3-104.5 -7.2 29.1 19.6 41.0 64 64 A T S S- 0 0 72 -31,-0.5 -1,-0.1 -3,-0.2 2,-0.0 -0.982 87.0 -93.2-141.9 151.5 30.2 21.3 37.8 65 65 A F - 0 0 44 -2,-0.3 2,-0.1 64,-0.1 3,-0.1 -0.325 44.0-140.3 -58.1 141.4 31.2 20.5 34.2 66 66 A Q - 0 0 66 1,-0.2 63,-0.1 30,-0.1 -32,-0.1 -0.324 39.2 -48.2 -99.2-179.8 34.9 20.0 33.7 67 67 A N - 0 0 35 28,-0.2 2,-0.3 -2,-0.1 -1,-0.2 -0.046 50.8-125.8 -50.3 151.1 37.2 21.0 30.9 68 68 A V E -o 92 0E 0 23,-2.2 25,-2.7 -3,-0.1 27,-0.1 -0.751 34.7 -97.9 -95.8 145.0 36.4 20.5 27.2 69 69 A a E -o 93 0E 1 -2,-0.3 25,-0.2 57,-0.3 57,-0.1 -0.377 53.0 -85.5 -66.7 139.7 38.9 18.7 24.9 70 70 A Y S S+ 0 0 53 23,-0.6 83,-0.3 -2,-0.1 2,-0.3 -0.124 70.3 145.8 -52.8 133.3 41.2 20.9 22.9 71 71 A Q - 0 0 5 -3,-0.1 2,-0.5 83,-0.1 54,-0.1 -0.977 52.1 -78.6-164.2 166.9 39.5 21.9 19.6 72 72 A Y - 0 0 95 52,-0.7 2,-0.5 -2,-0.3 52,-0.0 -0.681 42.5-137.8 -81.7 124.6 38.9 24.4 16.8 73 73 A V - 0 0 61 -2,-0.5 2,-0.3 14,-0.1 14,-0.1 -0.711 19.6-122.6 -85.5 125.0 36.3 27.1 17.8 74 74 A D + 0 0 28 -2,-0.5 13,-0.1 9,-0.1 -1,-0.0 -0.518 36.9 166.9 -67.9 125.8 33.8 27.9 15.1 75 75 A T + 0 0 98 -2,-0.3 -1,-0.1 3,-0.1 -2,-0.0 -0.033 36.7 118.0-130.1 30.1 33.8 31.6 14.1 76 76 A L S S+ 0 0 64 1,-0.3 -1,-0.1 4,-0.1 -2,-0.0 0.953 95.8 10.7 -59.9 -51.0 31.8 31.5 10.9 77 77 A Y S > S- 0 0 38 3,-0.1 3,-1.9 -3,-0.0 6,-0.3 -0.764 88.1-147.2-131.5 86.5 29.1 33.7 12.4 78 78 A P T 3 S+ 0 0 99 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.295 81.6 10.9 -62.7 132.1 30.4 35.2 15.7 79 79 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 2,-0.1 -4,-0.0 0.217 93.8 130.9 87.8 -13.3 27.6 35.8 18.3 80 80 A F X> - 0 0 30 -3,-1.9 4,-2.8 1,-0.1 3,-1.5 -0.646 54.9-145.3 -80.8 119.1 25.1 33.8 16.3 81 81 A E H 3> S+ 0 0 140 -2,-0.5 4,-2.5 1,-0.3 5,-0.2 0.826 93.7 67.1 -50.7 -40.9 23.3 31.2 18.4 82 82 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.3 2,-0.2 353,-0.1 0.793 117.6 23.2 -55.8 -32.9 23.1 28.7 15.5 83 83 A T H X4 S+ 0 0 1 -3,-1.5 3,-1.8 -6,-0.3 4,-0.4 0.818 118.8 60.4 -98.1 -40.4 26.8 28.3 15.5 84 84 A E H >< S+ 0 0 70 -4,-2.8 3,-1.4 1,-0.3 -3,-0.2 0.791 90.9 67.8 -61.4 -31.6 27.6 29.3 19.1 85 85 A M T 3< S+ 0 0 58 -4,-2.5 47,-0.3 1,-0.3 -1,-0.3 0.636 102.6 47.5 -66.2 -12.7 25.5 26.6 20.7 86 86 A W T < S+ 0 0 60 -3,-1.8 -1,-0.3 -5,-0.2 40,-0.2 0.521 92.6 100.4-101.4 -10.0 27.9 23.9 19.4 87 87 A N S < S- 0 0 18 -3,-1.4 -14,-0.1 -4,-0.4 40,-0.1 -0.400 90.8 -78.8 -77.6 154.9 31.0 25.8 20.6 88 88 A P - 0 0 29 0, 0.0 -1,-0.2 0, 0.0 4,-0.1 -0.211 34.7-165.7 -58.3 136.9 32.8 24.8 23.8 89 89 A N S S+ 0 0 61 -3,-0.1 2,-0.3 2,-0.1 -2,-0.0 0.356 72.3 47.8-108.3 4.6 31.1 26.0 27.0 90 90 A R S S- 0 0 105 1,-0.0 -24,-0.1 -24,-0.0 -22,-0.1 -0.912 103.5 -75.5-129.4 165.2 34.1 25.4 29.3 91 91 A E - 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