==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-MAR-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 09-MAR-10 3M3D . COMPND 2 MOLECULE: ACETYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA; . AUTHOR J.BEHNEN,B.BRUMSHTEIN,L.TOKER,I SILMAN,J.L.SUSSMAN,G.KLEBE,A . 532 1 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 19671.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 340 63.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 48 9.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 28 5.3 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 0.6 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 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 62 11.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 146 27.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 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 2 2 0 3 2 0 1 3 1 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 0 2 2 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 PARALLEL BRIDGES PER LADDER . 1 0 2 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 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 0 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 4 A S > 0 0 119 0, 0.0 3,-1.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 130.6 29.3 33.4 -9.4 2 5 A E T 3 + 0 0 53 1,-0.2 23,-0.1 3,-0.0 12,-0.0 0.666 360.0 55.7 -55.8 -28.8 32.1 35.6 -8.1 3 6 A L T 3 S+ 0 0 32 11,-0.1 11,-2.9 10,-0.1 2,-0.6 0.350 92.5 81.4 -95.9 1.0 32.2 33.1 -5.2 4 7 A L E < +A 13 0A 56 -3,-1.2 2,-0.4 9,-0.2 9,-0.2 -0.938 56.8 175.4-113.3 126.8 32.8 30.1 -7.4 5 8 A V E -A 12 0A 2 7,-3.2 7,-3.6 -2,-0.6 2,-0.6 -0.987 20.9-151.0-134.8 129.5 36.3 29.4 -8.6 6 9 A N E +A 11 0A 98 -2,-0.4 5,-0.2 5,-0.3 2,-0.2 -0.860 24.9 177.9 -97.5 121.3 37.6 26.5 -10.6 7 10 A T E > -A 10 0A 9 3,-2.0 3,-0.9 -2,-0.6 173,-0.1 -0.570 47.5-100.1-111.9 175.7 41.3 25.8 -10.0 8 11 A K T 3 S+ 0 0 122 1,-0.2 3,-0.1 -2,-0.2 172,-0.0 0.680 126.7 49.9 -71.6 -15.2 43.8 23.2 -11.2 9 12 A S T 3 S- 0 0 14 1,-0.4 42,-2.2 41,-0.1 -1,-0.2 0.452 128.5 -78.5 -92.1 -9.4 43.1 21.4 -7.9 10 13 A G E < -A 7 0A 11 -3,-0.9 -3,-2.0 40,-0.2 -1,-0.4 -0.689 63.1 -46.1 129.1 173.1 39.3 21.5 -8.2 11 14 A K E -Ab 6 54A 80 42,-0.9 44,-2.9 40,-0.3 2,-0.4 -0.523 48.5-163.9 -79.9 147.1 36.4 24.0 -7.7 12 15 A V E -Ab 5 55A 0 -7,-3.6 -7,-3.2 42,-0.2 2,-0.5 -0.981 7.9-151.5-128.6 146.9 36.2 26.2 -4.6 13 16 A M E -Ab 4 56A 67 42,-3.3 44,-2.8 -2,-0.4 -9,-0.2 -0.969 19.6-172.8-120.0 123.1 33.3 28.2 -3.2 14 17 A G - 0 0 8 -11,-2.9 2,-0.3 -2,-0.5 13,-0.2 0.096 15.7-113.9 -95.5-153.0 34.0 31.3 -1.2 15 18 A T E -C 26 0B 42 11,-2.1 11,-2.6 42,-0.3 2,-0.5 -0.993 19.4-116.2-150.2 145.6 32.1 33.8 0.9 16 19 A R E -C 25 0B 103 -2,-0.3 9,-0.2 9,-0.2 -13,-0.0 -0.738 33.0-168.1 -83.8 124.1 31.2 37.5 0.7 17 20 A V E -C 24 0B 24 7,-3.0 7,-2.5 -2,-0.5 2,-0.2 -0.963 17.3-129.0-118.8 134.3 32.7 39.5 3.6 18 21 A P E +C 23 0B 91 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.578 30.1 174.4 -78.5 146.0 31.8 43.0 4.5 19 22 A V E > -C 22 0B 4 3,-1.6 3,-1.1 -2,-0.2 -2,-0.0 -0.913 60.8 -19.8-156.4 122.7 34.6 45.5 4.9 20 23 A L T 3 S- 0 0 52 -2,-0.3 3,-0.1 1,-0.3 430,-0.0 0.856 128.5 -42.8 45.0 56.1 34.5 49.2 5.5 21 24 A S T 3 S+ 0 0 116 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.753 133.2 68.3 68.0 21.3 30.9 49.8 4.3 22 25 A S E < S-C 19 0B 53 -3,-1.1 -3,-1.6 -5,-0.0 2,-0.3 -0.700 73.9-118.9-144.7-158.8 31.5 47.5 1.3 23 26 A H E +C 18 0B 23 -5,-0.3 77,-0.4 -2,-0.2 2,-0.3 -0.995 19.0 179.8-150.2 155.6 32.1 43.8 0.5 24 27 A I E -C 17 0B 1 -7,-2.5 -7,-3.0 -2,-0.3 2,-0.3 -0.882 34.1 -95.1-143.7 177.8 34.7 41.5 -1.0 25 28 A S E -CD 16 98B 0 73,-2.3 73,-2.7 -2,-0.3 2,-0.4 -0.783 32.3-166.2-101.4 145.3 35.1 37.8 -1.7 26 29 A A E -CD 15 97B 0 -11,-2.6 -11,-2.1 -2,-0.3 2,-0.6 -0.997 12.6-165.9-132.8 129.6 37.0 35.5 0.6 27 30 A F E - D 0 96B 1 69,-3.6 69,-2.4 -2,-0.4 2,-0.4 -0.920 24.7-172.5-114.5 99.8 38.2 32.0 -0.1 28 31 A L E +m 58 0C 16 29,-3.2 31,-0.6 -2,-0.6 67,-0.2 -0.798 53.1 10.3-104.8 137.3 39.1 30.5 3.3 29 32 A G E + 0 0 6 -2,-0.4 -1,-0.2 65,-0.2 66,-0.2 0.918 69.8 171.8 72.2 47.4 40.8 27.3 4.2 30 33 A I E - D 0 94B 0 64,-2.9 64,-2.7 -3,-0.3 2,-0.3 -0.773 29.9-128.1 -88.8 131.1 42.0 26.1 0.8 31 34 A P E + D 0 93B 0 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.561 31.7 170.8 -78.5 135.5 44.2 23.0 1.0 32 35 A F + 0 0 4 60,-1.6 16,-0.8 -2,-0.3 2,-0.3 0.415 67.9 29.5-118.2 -3.1 47.6 23.1 -0.8 33 36 A A B S-N 47 0D 3 59,-0.8 -1,-0.2 14,-0.3 59,-0.1 -0.978 86.9 -92.8-147.6 158.5 49.0 19.9 0.6 34 37 A E - 0 0 37 12,-3.1 12,-0.4 -2,-0.3 14,-0.1 -0.503 61.9 -85.5 -66.5 143.1 48.0 16.5 1.9 35 38 A P - 0 0 29 0, 0.0 2,-2.4 0, 0.0 55,-0.2 -0.320 36.1-139.3 -51.3 116.9 47.5 16.4 5.7 36 39 A P + 0 0 2 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.267 57.3 134.5 -79.1 55.2 51.0 15.7 7.1 37 40 A V > - 0 0 63 -2,-2.4 3,-1.3 3,-0.1 2,-0.4 -0.687 51.6 -1.1-109.5 159.8 49.6 13.3 9.6 38 41 A G G > S+ 0 0 45 1,-0.3 3,-1.3 -2,-0.2 0, 0.0 -0.516 134.8 2.4 71.9-124.1 50.6 9.9 10.8 39 42 A N G 3 S+ 0 0 74 -2,-0.4 -1,-0.3 1,-0.3 226,-0.0 0.522 128.6 67.3 -72.9 -6.1 53.7 8.4 9.1 40 43 A M G X S+ 0 0 55 -3,-1.3 3,-2.6 -5,-0.1 -1,-0.3 0.614 70.9 120.7 -90.6 -9.9 53.9 11.7 7.2 41 44 A R T < S+ 0 0 10 -3,-1.3 -4,-0.1 1,-0.3 3,-0.1 -0.309 84.7 10.4 -54.4 134.4 54.7 13.6 10.4 42 45 A F T 3 S+ 0 0 1 108,-0.5 121,-0.5 1,-0.3 -1,-0.3 0.230 105.9 122.6 74.3 -8.3 58.1 15.4 10.0 43 46 A R S < S- 0 0 89 -3,-2.6 -1,-0.3 118,-0.1 117,-0.1 -0.368 75.3 -90.0 -81.6 162.2 58.1 14.5 6.3 44 47 A R - 0 0 66 115,-0.4 -1,-0.1 1,-0.1 121,-0.1 -0.384 59.2 -95.2 -56.1 147.4 58.4 16.9 3.4 45 48 A P - 0 0 12 0, 0.0 -1,-0.1 0, 0.0 -12,-0.0 -0.302 33.1-140.7 -69.6 153.1 54.9 18.0 2.3 46 49 A E - 0 0 99 -12,-0.4 -12,-3.1 -3,-0.1 3,-0.1 -0.938 26.8-102.9-113.0 139.2 53.0 16.3 -0.5 47 50 A P B -N 33 0D 83 0, 0.0 -14,-0.3 0, 0.0 2,-0.2 -0.248 45.5-101.6 -56.7 142.3 50.8 18.2 -3.0 48 51 A K - 0 0 43 -16,-0.8 3,-0.1 1,-0.1 -14,-0.1 -0.425 34.8-116.5 -68.7 132.5 47.1 17.9 -2.3 49 52 A K - 0 0 149 -2,-0.2 -1,-0.1 -3,-0.1 -40,-0.1 -0.483 38.7-104.5 -67.2 139.8 45.3 15.4 -4.5 50 53 A P - 0 0 97 0, 0.0 2,-0.3 0, 0.0 -40,-0.2 -0.237 38.7-141.3 -63.9 157.1 42.8 17.2 -6.7 51 54 A W - 0 0 40 -42,-2.2 -40,-0.3 2,-0.1 2,-0.2 -0.888 4.6-129.7-124.4 149.6 39.1 16.8 -5.7 52 55 A S S S+ 0 0 122 -2,-0.3 2,-0.1 -42,-0.1 -43,-0.0 -0.589 75.6 17.5 -88.0 157.0 35.8 16.4 -7.5 53 56 A G S S- 0 0 35 -2,-0.2 -42,-0.9 2,-0.0 2,-0.5 -0.408 106.5 -38.8 81.6-159.5 32.9 18.6 -6.6 54 57 A V E -b 11 0A 79 -44,-0.1 2,-0.5 -2,-0.1 -42,-0.2 -0.927 44.2-139.9-121.4 121.1 33.1 21.9 -4.7 55 58 A W E -b 12 0A 69 -44,-2.9 -42,-3.3 -2,-0.5 2,-0.8 -0.672 22.2-131.5 -76.4 123.1 35.4 22.8 -1.8 56 59 A N E +b 13 0A 107 -2,-0.5 3,-0.3 -44,-0.2 -42,-0.1 -0.704 32.2 171.4 -75.3 106.4 33.7 24.9 0.8 57 60 A A + 0 0 0 -44,-2.8 -29,-3.2 -2,-0.8 -42,-0.3 -0.401 43.2 108.6-114.0 46.7 36.1 27.8 1.4 58 61 A S B S+m 28 0C 41 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.2 0.473 71.3 50.4-103.7 -10.4 33.7 29.8 3.6 59 62 A T S S- 0 0 89 -31,-0.6 -1,-0.0 -3,-0.3 -44,-0.0 -0.944 87.6 -97.4-132.0 155.9 35.4 29.3 7.0 60 63 A Y - 0 0 36 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 -0.270 42.9-121.3 -64.3 151.9 38.9 29.6 8.4 61 64 A P - 0 0 14 0, 0.0 -1,-0.1 0, 0.0 30,-0.1 -0.262 33.6 -79.2 -85.5 177.1 40.9 26.4 8.8 62 65 A N - 0 0 57 28,-0.3 2,-0.3 23,-0.1 25,-0.2 -0.299 46.0-120.0 -67.3 158.0 42.5 24.8 11.8 63 66 A N B -o 87 0E 4 23,-2.8 25,-2.6 1,-0.1 27,-0.1 -0.705 32.9 -97.3 -99.1 160.3 45.7 26.2 13.1 64 67 A a - 0 0 4 56,-0.4 2,-0.2 -2,-0.3 25,-0.2 -0.343 49.7 -86.6 -72.8 155.8 48.9 24.1 13.3 65 68 A Q + 0 0 31 23,-0.4 82,-0.3 22,-0.1 2,-0.3 -0.438 67.8 153.9 -61.4 124.4 49.8 22.4 16.6 66 69 A Q - 0 0 4 -2,-0.2 53,-0.1 -3,-0.1 21,-0.0 -0.999 51.1 -84.7-155.4 157.8 51.8 24.8 18.7 67 70 A Y - 0 0 85 51,-0.8 2,-0.5 -2,-0.3 206,-0.0 -0.308 48.4-141.2 -49.8 140.2 52.9 26.0 22.1 68 71 A V - 0 0 44 14,-0.1 2,-0.5 51,-0.1 -1,-0.1 -0.954 9.3-124.1-116.7 129.3 50.1 28.3 23.5 69 72 A D + 0 0 26 -2,-0.5 13,-0.1 9,-0.2 12,-0.1 -0.619 40.0 158.1 -73.6 118.7 51.0 31.4 25.5 70 73 A E + 0 0 143 -2,-0.5 -1,-0.2 3,-0.1 9,-0.0 0.090 39.8 111.8-117.8 8.6 49.2 31.3 28.9 71 74 A Q S S+ 0 0 96 1,-0.3 -1,-0.1 7,-0.1 -2,-0.0 0.838 93.7 20.9 -54.2 -37.9 51.6 33.8 30.5 72 75 A F S > S- 0 0 37 3,-0.1 3,-2.3 -3,-0.1 6,-0.3 -0.619 86.9-156.5-133.8 73.9 48.8 36.4 30.8 73 76 A P T 3 S+ 0 0 99 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.177 78.7 9.6 -55.8 132.9 45.5 34.6 30.5 74 77 A G T 3 S+ 0 0 66 1,-0.2 2,-0.5 2,-0.1 3,-0.0 0.393 94.3 129.0 79.1 -7.4 42.6 36.7 29.3 75 78 A F X> - 0 0 35 -3,-2.3 4,-2.2 1,-0.2 3,-1.0 -0.682 52.8-150.0 -83.4 123.1 45.0 39.6 28.4 76 79 A S H 3> S+ 0 0 71 -2,-0.5 4,-1.5 1,-0.2 -1,-0.2 0.836 88.9 70.8 -63.7 -25.7 44.4 40.8 24.8 77 80 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 352,-0.1 0.854 114.8 21.3 -61.3 -32.7 48.0 41.8 24.4 78 81 A S H X4 S+ 0 0 2 -3,-1.0 3,-1.6 -6,-0.3 4,-0.3 0.765 117.7 60.0-104.6 -34.0 49.2 38.2 24.3 79 82 A E H >< S+ 0 0 75 -4,-2.2 3,-1.3 1,-0.3 -3,-0.2 0.754 89.1 74.7 -71.1 -20.5 46.1 36.2 23.4 80 83 A M T 3< S+ 0 0 59 -4,-1.5 46,-0.4 1,-0.3 -1,-0.3 0.603 99.7 46.6 -61.9 -15.6 45.9 38.1 20.1 81 84 A W T < S+ 0 0 49 -3,-1.6 -1,-0.3 43,-0.1 39,-0.2 0.418 94.2 98.8-102.7 -10.0 48.8 36.0 19.0 82 85 A N S < S- 0 0 21 -3,-1.3 -14,-0.1 -4,-0.3 39,-0.1 -0.442 91.4 -85.7 -79.7 154.4 47.4 32.7 20.2 83 86 A P - 0 0 25 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.364 35.1-165.5 -58.4 135.7 45.7 30.3 17.8 84 87 A N + 0 0 60 2,-0.1 2,-0.3 -4,-0.1 -2,-0.0 0.246 68.1 57.5-109.5 9.6 42.0 31.2 17.5 85 88 A R S S- 0 0 110 1,-0.1 -23,-0.1 0, 0.0 39,-0.0 -0.820 103.4 -72.4-124.6 169.4 41.0 28.0 15.9 86 89 A E - 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