==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=10-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 14-JUN-99 1QIF . COMPND 2 MOLECULE: ACETYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: TORPEDO CALIFORNICA; . AUTHOR G.KRYGER,M.WEIK,R.B.G.RAVELLI . 532 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20547.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 335 63.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 30 5.6 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 0.6 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 . 32 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 144 27.1 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 4 1 0 3 2 1 0 3 1 0 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 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 PARALLEL BRIDGES PER LADDER . 2 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 . 1 1 0 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 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 0 115 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 146.0 -12.5 88.1 36.0 2 5 A E T 3 + 0 0 55 1,-0.2 23,-0.1 3,-0.0 12,-0.0 0.800 360.0 49.9 -65.3 -28.4 -9.2 87.1 37.5 3 6 A L T 3 S+ 0 0 36 11,-0.1 11,-3.2 10,-0.1 2,-0.5 0.444 94.7 85.7 -91.6 0.0 -10.9 85.4 40.4 4 7 A L E < +A 13 0A 65 -3,-1.1 2,-0.4 9,-0.2 9,-0.2 -0.892 54.1 175.4-106.4 125.1 -13.3 83.4 38.2 5 8 A V E -A 12 0A 3 7,-2.4 7,-2.8 -2,-0.5 2,-0.8 -0.991 22.4-149.2-132.8 130.7 -12.1 80.0 37.0 6 9 A N E +A 11 0A 103 -2,-0.4 5,-0.2 5,-0.2 2,-0.1 -0.847 26.7 176.4 -99.3 107.0 -14.0 77.4 35.0 7 10 A T E > -A 10 0A 8 3,-2.3 3,-0.5 -2,-0.8 173,-0.1 -0.443 47.4 -98.8 -99.4 178.7 -12.7 74.0 35.8 8 11 A K T 3 S+ 0 0 121 1,-0.2 3,-0.1 -2,-0.1 172,-0.1 0.612 124.9 50.6 -73.3 -12.9 -13.9 70.6 34.7 9 12 A S T 3 S- 0 0 17 1,-0.4 42,-2.7 41,-0.1 2,-0.3 0.599 127.2 -75.8 -98.3 -13.9 -15.8 70.2 37.9 10 13 A G E < -A 7 0A 11 -3,-0.5 -3,-2.3 40,-0.2 -1,-0.4 -0.848 64.1 -44.9 143.8-179.2 -17.5 73.6 37.7 11 14 A K E -Ab 6 54A 99 42,-0.9 44,-3.0 40,-0.3 2,-0.4 -0.577 48.5-159.8 -84.7 147.3 -16.9 77.3 38.1 12 15 A V E -Ab 5 55A 0 -7,-2.8 -7,-2.4 42,-0.2 2,-0.6 -0.981 8.9-151.5-130.8 139.3 -15.0 78.6 41.1 13 16 A M E -Ab 4 56A 60 42,-3.3 44,-2.6 -2,-0.4 -9,-0.2 -0.927 20.7-175.4-112.4 113.3 -14.8 82.1 42.6 14 17 A G - 0 0 5 -11,-3.2 2,-0.3 -2,-0.6 13,-0.2 -0.078 16.4-122.6 -91.0-164.7 -11.6 83.0 44.4 15 18 A T E -C 26 0B 40 11,-2.6 11,-2.4 42,-0.3 2,-0.4 -0.980 16.1-116.9-143.4 150.4 -10.6 86.0 46.4 16 19 A R E -C 25 0B 123 -2,-0.3 9,-0.2 9,-0.2 7,-0.0 -0.757 34.3-169.2 -90.1 132.1 -7.8 88.6 46.2 17 20 A V E -C 24 0B 28 7,-2.6 7,-1.7 -2,-0.4 2,-0.2 -0.966 21.0-117.9-126.6 141.6 -5.4 88.6 49.2 18 21 A P E +C 23 0B 79 0, 0.0 2,-0.3 0, 0.0 5,-0.3 -0.492 32.9 174.5 -76.8 145.2 -2.7 91.0 50.3 19 22 A V E > -C 22 0B 2 3,-2.2 3,-1.9 -2,-0.2 -2,-0.0 -0.895 66.0 -22.3-153.9 118.2 0.9 89.7 50.5 20 23 A L T 3 S- 0 0 51 -2,-0.3 3,-0.1 1,-0.3 430,-0.0 0.879 126.7 -49.9 45.8 48.1 4.1 91.8 51.3 21 24 A S T 3 S+ 0 0 127 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.615 131.7 76.6 68.1 17.0 2.3 95.0 50.1 22 25 A S E < S-C 19 0B 38 -3,-1.9 -3,-2.2 -5,-0.0 2,-0.3 -0.526 74.1-119.4-131.5-160.9 1.1 93.4 46.9 23 26 A H E +C 18 0B 71 -5,-0.3 77,-0.4 -2,-0.2 2,-0.3 -0.994 21.3 176.9-150.5 156.7 -1.6 90.9 46.0 24 27 A I E -C 17 0B 1 -7,-1.7 -7,-2.6 -2,-0.3 2,-0.3 -0.918 36.1 -95.6-148.5 169.8 -2.4 87.5 44.5 25 28 A S E -CD 16 98B 1 73,-2.8 73,-2.6 -2,-0.3 2,-0.4 -0.689 32.1-166.0 -94.5 148.3 -5.4 85.3 44.0 26 29 A A E -CD 15 97B 1 -11,-2.4 -11,-2.6 -2,-0.3 2,-0.6 -0.999 11.2-168.4-134.8 132.9 -6.5 82.6 46.4 27 30 A F E - D 0 96B 2 69,-3.0 69,-2.9 -2,-0.4 2,-0.3 -0.930 22.1-173.1-122.1 102.4 -9.0 79.8 45.8 28 31 A L E + 0 0 17 29,-2.9 31,-0.5 -2,-0.6 67,-0.2 -0.771 54.5 12.3-104.0 143.9 -9.8 78.3 49.1 29 32 A G E + 0 0 5 -2,-0.3 -1,-0.2 1,-0.2 66,-0.2 0.902 67.8 172.4 66.1 44.5 -11.8 75.2 49.9 30 33 A I E - D 0 94B 0 64,-2.9 64,-2.4 -3,-0.3 -1,-0.2 -0.767 31.8-128.1 -85.0 123.0 -12.2 73.7 46.4 31 34 A P E + D 0 93B 1 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.493 32.9 171.6 -72.7 136.4 -13.9 70.2 46.8 32 35 A F + 0 0 3 60,-1.7 16,-0.7 -2,-0.2 2,-0.3 0.378 64.5 30.5-123.0 0.6 -12.1 67.4 45.1 33 36 A A B S-N 47 0C 3 59,-0.8 -1,-0.2 14,-0.3 15,-0.1 -0.970 88.0 -92.0-152.1 162.9 -14.0 64.4 46.5 34 37 A E - 0 0 33 12,-2.8 12,-0.4 -2,-0.3 14,-0.1 -0.589 62.3 -89.0 -76.3 141.6 -17.5 63.5 47.7 35 38 A P - 0 0 29 0, 0.0 2,-2.7 0, 0.0 55,-0.2 -0.357 36.4-135.4 -54.7 115.7 -17.8 64.0 51.5 36 39 A P + 0 0 2 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.294 56.7 137.7 -72.6 59.9 -16.7 60.7 53.0 37 40 A V > - 0 0 66 -2,-2.7 3,-2.0 3,-0.1 2,-0.2 -0.690 52.7 -9.5-110.7 160.6 -19.6 60.6 55.5 38 41 A G G > S+ 0 0 42 1,-0.3 3,-1.8 -2,-0.2 0, 0.0 -0.395 136.5 7.9 63.0-123.9 -22.0 58.0 56.8 39 42 A N G 3 S+ 0 0 109 1,-0.3 -1,-0.3 -2,-0.2 4,-0.0 0.641 128.8 64.6 -64.2 -14.2 -21.8 54.7 54.8 40 43 A M G X S+ 0 0 42 -3,-2.0 3,-1.9 -5,-0.1 -1,-0.3 0.587 71.8 118.6 -85.9 -9.9 -18.7 56.3 53.1 41 44 A R T < S+ 0 0 11 -3,-1.8 -4,-0.1 1,-0.3 3,-0.1 -0.352 86.0 10.2 -59.5 132.8 -16.6 56.4 56.3 42 45 A F T 3 S+ 0 0 2 108,-0.6 121,-0.5 1,-0.3 -1,-0.3 0.176 105.9 120.6 81.6 -14.0 -13.5 54.2 55.9 43 46 A R S < S- 0 0 82 -3,-1.9 -1,-0.3 118,-0.2 117,-0.1 -0.335 75.4 -91.2 -80.0 160.3 -14.2 53.8 52.1 44 47 A R - 0 0 75 115,-0.4 -1,-0.1 1,-0.1 121,-0.1 -0.342 57.2 -96.8 -62.5 149.2 -12.0 54.8 49.2 45 48 A P - 0 0 17 0, 0.0 -1,-0.1 0, 0.0 -12,-0.0 -0.327 31.9-145.0 -71.9 154.5 -12.8 58.4 48.1 46 49 A E - 0 0 102 -12,-0.4 -12,-2.8 -3,-0.1 3,-0.1 -0.927 30.1 -95.7-117.7 144.2 -15.2 59.1 45.2 47 50 A P B -N 33 0C 86 0, 0.0 -14,-0.3 0, 0.0 2,-0.3 -0.193 46.0-101.3 -55.7 146.2 -14.7 62.1 42.7 48 51 A K - 0 0 46 -16,-0.7 -14,-0.1 -15,-0.1 3,-0.1 -0.541 39.9-115.1 -71.1 133.0 -16.7 65.2 43.6 49 52 A K - 0 0 141 -2,-0.3 -1,-0.1 1,-0.1 -16,-0.1 -0.463 38.7 -99.2 -68.7 137.7 -19.8 65.4 41.4 50 53 A P - 0 0 102 0, 0.0 2,-0.3 0, 0.0 -40,-0.2 -0.193 42.0-144.9 -55.5 150.7 -19.7 68.4 39.0 51 54 A W - 0 0 36 -42,-2.7 -40,-0.3 2,-0.1 2,-0.2 -0.894 4.4-136.0-123.1 151.3 -21.6 71.4 40.2 52 55 A S S S+ 0 0 123 -2,-0.3 -43,-0.0 -42,-0.1 2,-0.0 -0.529 72.6 26.1 -93.3 168.4 -23.7 74.1 38.4 53 56 A G S S- 0 0 54 -2,-0.2 -42,-0.9 2,-0.1 2,-0.5 -0.249 106.6 -46.4 74.8-168.1 -23.4 77.7 39.4 54 57 A V E -b 11 0A 81 -44,-0.1 2,-0.5 -42,-0.0 -42,-0.2 -0.903 45.9-136.8-110.6 126.1 -20.3 79.2 41.0 55 58 A W E -b 12 0A 69 -44,-3.0 -42,-3.3 -2,-0.5 2,-1.0 -0.682 21.3-131.4 -80.9 123.7 -18.4 77.6 43.9 56 59 A N E +b 13 0A 105 -2,-0.5 3,-0.3 -44,-0.2 -42,-0.1 -0.654 33.1 171.3 -77.2 103.4 -17.5 80.3 46.5 57 60 A A + 0 0 0 -44,-2.6 -29,-2.9 -2,-1.0 -42,-0.3 -0.326 42.0 107.8-109.6 49.5 -13.8 79.6 47.2 58 61 A S S S+ 0 0 42 -31,-0.2 2,-0.3 -44,-0.2 -1,-0.2 0.527 71.7 53.1-102.3 -7.8 -13.0 82.7 49.3 59 62 A T S S- 0 0 91 -31,-0.5 -1,-0.1 -3,-0.3 -44,-0.0 -0.966 88.0 -97.1-133.4 148.5 -12.7 80.9 52.7 60 63 A Y - 0 0 38 -2,-0.3 3,-0.1 1,-0.1 -2,-0.1 -0.177 41.4-125.0 -56.1 147.7 -10.8 78.1 54.2 61 64 A P - 0 0 15 0, 0.0 30,-0.1 0, 0.0 -1,-0.1 -0.213 36.0 -78.7 -84.6-179.5 -12.6 74.7 54.5 62 65 A N - 0 0 62 28,-0.3 2,-0.3 23,-0.1 25,-0.2 -0.302 45.9-116.1 -74.0 166.1 -13.1 72.6 57.6 63 66 A N B -o 87 0D 4 23,-2.1 25,-2.2 1,-0.1 27,-0.1 -0.783 36.0 -96.5-102.1 150.3 -10.3 70.4 58.9 64 67 A C - 0 0 10 -2,-0.3 25,-0.2 56,-0.3 2,-0.1 -0.230 51.0 -86.8 -62.2 153.7 -10.6 66.6 59.1 65 68 A Q + 0 0 32 23,-0.4 82,-0.4 22,-0.1 2,-0.3 -0.435 69.2 151.5 -62.0 133.3 -11.7 65.1 62.4 66 69 A Q - 0 0 3 -2,-0.1 53,-0.1 -3,-0.1 2,-0.1 -0.995 51.0 -81.8-162.4 164.9 -8.6 64.5 64.5 67 70 A Y - 0 0 85 51,-0.9 2,-0.5 -2,-0.3 206,-0.0 -0.439 46.0-144.6 -66.7 143.2 -7.0 64.2 67.9 68 71 A V - 0 0 41 -2,-0.1 2,-0.4 14,-0.1 14,-0.1 -0.963 9.8-126.5-122.1 120.5 -6.2 67.6 69.3 69 72 A D + 0 0 26 -2,-0.5 3,-0.1 1,-0.1 13,-0.1 -0.470 36.4 161.9 -68.5 119.4 -3.2 68.3 71.4 70 73 A E + 0 0 146 -2,-0.4 -1,-0.1 1,-0.1 9,-0.0 0.081 38.8 113.4-122.4 19.2 -4.0 69.9 74.8 71 74 A Q S S+ 0 0 115 1,-0.3 -1,-0.1 7,-0.0 -2,-0.0 0.815 90.6 27.6 -62.8 -29.2 -0.8 69.2 76.6 72 75 A F S > S- 0 0 36 3,-0.1 3,-1.3 -3,-0.1 -1,-0.3 -0.554 84.7-154.6-135.4 73.0 -0.0 72.9 76.7 73 76 A P T 3 S+ 0 0 101 0, 0.0 2,-0.1 0, 0.0 3,-0.1 -0.155 80.6 6.1 -48.9 127.3 -3.3 75.0 76.7 74 77 A G T 3 S+ 0 0 57 1,-0.3 2,-0.1 2,-0.1 -4,-0.0 -0.096 93.0 131.7 90.5 -37.2 -2.7 78.5 75.3 75 78 A F X> - 0 0 40 -3,-1.3 4,-2.3 1,-0.2 3,-0.5 -0.262 49.3-152.3 -54.1 121.4 0.9 77.8 74.3 76 79 A S H 3> S+ 0 0 68 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.837 88.7 70.3 -67.4 -30.3 1.5 79.0 70.7 77 80 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 352,-0.1 0.874 114.9 22.7 -53.6 -42.2 4.3 76.4 70.3 78 81 A S H X4 S+ 0 0 2 -3,-0.5 3,-1.6 -6,-0.2 4,-0.5 0.814 118.5 59.4 -95.7 -36.8 1.8 73.5 70.3 79 82 A E H 3< S+ 0 0 81 -4,-2.3 3,-0.4 1,-0.3 -2,-0.2 0.670 88.2 74.2 -70.5 -13.9 -1.4 75.2 69.3 80 83 A M T 3< S+ 0 0 51 -4,-1.6 46,-0.3 1,-0.2 -1,-0.3 0.621 100.1 47.7 -71.8 -10.5 0.0 76.4 66.0 81 84 A W S < S+ 0 0 53 -3,-1.6 -1,-0.2 -5,-0.1 39,-0.2 0.615 92.7 96.5-101.9 -17.6 -0.3 72.8 64.8 82 85 A N S S- 0 0 25 -4,-0.5 -14,-0.1 -3,-0.4 39,-0.1 -0.292 93.2 -80.6 -71.4 157.5 -3.9 72.2 66.1 83 86 A P - 0 0 27 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.350 36.7-166.3 -57.6 133.1 -6.8 72.6 63.7 84 87 A N + 0 0 62 -3,-0.1 2,-0.3 2,-0.1 -2,-0.0 0.252 69.5 56.4-105.7 10.8 -7.7 76.3 63.3 85 88 A R S S- 0 0 116 1,-0.0 -23,-0.1 0, 0.0 -22,-0.0 -0.874 103.8 -75.3-133.2 166.0 -11.1 75.5 61.7 86 89 A E - 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