==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=5-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-APR-12 4AQD . COMPND 2 MOLECULE: BUTYRYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR X.BRAZZOLOTTO,M.WANDHAMMER,C.RONCO,M.TROVASLET,L.JEAN,O.LOCK . 1057 6 6 6 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 40141.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 669 63.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 94 8.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 61 5.8 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 . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-2), SAME NUMBER PER 100 RESIDUES . 1 0.1 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 . 66 6.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 135 12.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 269 25.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 15 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 6 4 1 3 1 3 3 3 2 0 4 0 2 0 0 0 2 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 4 2 4 2 4 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 . 3 0 3 3 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 . 2 2 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 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 3 A D 0 0 145 0, 0.0 2,-0.6 0, 0.0 13,-0.1 0.000 360.0 360.0 360.0 150.0 -20.9 9.0 12.2 2 4 A I + 0 0 45 11,-0.3 11,-2.2 2,-0.0 2,-0.4 -0.894 360.0 157.8-114.1 101.5 -20.5 7.8 8.6 3 5 A I E -A 12 0A 63 -2,-0.6 2,-0.5 9,-0.2 9,-0.2 -0.976 22.2-173.1-139.5 126.6 -23.0 5.0 7.9 4 6 A I E -A 11 0A 24 7,-2.8 7,-2.4 -2,-0.4 2,-0.5 -0.967 20.6-137.9-120.8 125.6 -24.5 3.5 4.8 5 7 A A E -A 10 0A 65 -2,-0.5 5,-0.2 5,-0.2 2,-0.2 -0.718 30.1-179.7 -79.1 121.1 -27.3 0.9 4.8 6 8 A T E > -A 9 0A 16 3,-2.1 3,-0.8 -2,-0.5 173,-0.1 -0.679 45.6 -99.3-113.2 172.7 -26.6 -1.7 2.1 7 9 A K T 3 S+ 0 0 135 1,-0.2 3,-0.1 -2,-0.2 -1,-0.0 0.824 126.1 46.0 -58.1 -31.1 -28.6 -4.8 1.1 8 10 A N T 3 S- 0 0 17 1,-0.3 42,-2.1 41,-0.1 -1,-0.2 0.568 128.6 -70.4 -90.4 -11.5 -26.2 -6.8 3.2 9 11 A G E < -A 6 0A 11 -3,-0.8 -3,-2.1 40,-0.2 -1,-0.3 -0.807 66.4 -47.2 142.6 175.0 -26.3 -4.6 6.3 10 12 A K E -A 5 0A 122 42,-0.5 44,-2.2 -5,-0.2 2,-0.4 -0.542 50.8-160.1 -76.8 144.0 -25.1 -1.2 7.6 11 13 A V E -Ab 4 54A 0 -7,-2.4 -7,-2.8 42,-0.2 2,-0.4 -0.989 6.6-148.1-131.0 135.7 -21.5 -0.2 7.0 12 14 A R E -Ab 3 55A 68 42,-3.3 44,-2.3 -2,-0.4 -9,-0.2 -0.822 20.4-177.0-101.7 137.3 -19.4 2.5 8.7 13 15 A G - 0 0 5 -11,-2.2 -11,-0.3 -2,-0.4 2,-0.3 -0.462 17.0-119.1-118.1-166.2 -16.7 4.4 6.8 14 16 A M E -C 25 0B 60 11,-2.0 11,-2.9 42,-0.2 2,-0.3 -0.982 17.9-118.3-139.5 150.0 -14.0 7.0 7.5 15 17 A N E -C 24 0B 94 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.691 23.8-163.3 -84.9 137.8 -13.2 10.5 6.3 16 18 A L E -C 23 0B 19 7,-2.7 7,-2.0 -2,-0.3 2,-0.8 -0.955 18.1-131.1-116.1 141.9 -9.9 11.3 4.5 17 19 A T E +C 22 0B 124 -2,-0.4 2,-0.5 5,-0.2 5,-0.2 -0.831 34.8 171.4 -94.7 111.7 -8.5 14.8 4.0 18 20 A V E > -C 21 0B 4 3,-1.7 3,-2.2 -2,-0.8 -2,-0.0 -0.972 63.4 -26.3-125.8 118.1 -7.6 15.2 0.4 19 21 A F T 3 S- 0 0 66 -2,-0.5 3,-0.1 1,-0.3 -1,-0.1 0.840 125.1 -49.0 52.7 38.3 -6.5 18.5 -1.2 20 22 A G T 3 S+ 0 0 78 1,-0.3 -1,-0.3 0, 0.0 2,-0.2 0.591 128.1 87.9 78.1 9.5 -8.4 20.6 1.4 21 23 A G E < S-C 18 0B 15 -3,-2.2 -3,-1.7 2,-0.0 2,-0.4 -0.572 75.1-107.3-124.1-169.3 -11.4 18.5 0.8 22 24 A T E -C 17 0B 51 77,-0.5 77,-1.3 -5,-0.2 2,-0.4 -0.973 20.1-172.9-128.8 137.4 -13.0 15.3 2.1 23 25 A V E -CD 16 98B 0 -7,-2.0 -7,-2.7 -2,-0.4 2,-0.6 -0.990 20.2-138.6-122.3 138.4 -13.4 11.8 0.7 24 26 A T E -CD 15 97B 22 73,-2.6 73,-2.7 -2,-0.4 2,-0.4 -0.873 23.2-165.2 -97.7 118.8 -15.4 9.1 2.4 25 27 A A E -CD 14 96B 0 -11,-2.9 -11,-2.0 -2,-0.6 2,-0.6 -0.875 16.9-172.0-109.9 131.2 -13.7 5.8 2.2 26 28 A F E - D 0 95B 4 69,-3.3 69,-3.3 -2,-0.4 2,-0.4 -0.931 19.0-173.3-118.4 103.8 -15.2 2.4 2.9 27 29 A L E +m 57 0C 5 29,-1.3 31,-0.8 -2,-0.6 67,-0.2 -0.828 57.5 12.3-101.3 133.0 -12.3 -0.2 2.8 28 30 A G E + 0 0 4 -2,-0.4 -1,-0.2 65,-0.4 66,-0.2 0.926 67.8 170.0 75.2 47.2 -12.8 -3.9 3.0 29 31 A I E - D 0 93B 0 64,-3.1 64,-3.0 -3,-0.3 -1,-0.2 -0.791 35.3-123.8 -83.7 127.1 -16.5 -4.5 2.5 30 32 A P E + D 0 92B 7 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.543 32.0 174.8 -69.8 138.0 -17.3 -8.2 2.1 31 33 A Y + 0 0 5 60,-1.6 16,-0.6 -2,-0.2 2,-0.3 0.384 64.1 24.5-122.9 -1.2 -19.2 -8.9 -1.2 32 34 A A B S-N 46 0D 3 59,-0.8 14,-0.2 14,-0.2 -1,-0.2 -0.966 91.1 -83.3-151.9 164.5 -19.3 -12.7 -1.0 33 35 A Q - 0 0 66 12,-2.8 12,-0.4 -2,-0.3 14,-0.1 -0.533 62.0 -92.9 -69.5 140.0 -19.2 -15.6 1.4 34 36 A P - 0 0 50 0, 0.0 2,-2.4 0, 0.0 5,-0.2 -0.379 35.1-128.2 -57.1 123.8 -15.5 -16.4 2.3 35 37 A P + 0 0 4 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.393 59.1 140.6 -80.1 66.3 -14.5 -19.2 -0.1 36 38 A L > - 0 0 73 -2,-2.4 3,-2.6 4,-0.1 2,-0.2 -0.697 56.0 -15.9-110.1 156.2 -13.3 -21.6 2.6 37 39 A G G > S+ 0 0 45 1,-0.3 3,-1.1 -2,-0.2 0, 0.0 -0.329 138.6 8.9 59.2-115.2 -13.5 -25.3 3.1 38 40 A R G 3 S+ 0 0 175 1,-0.2 -1,-0.3 -2,-0.2 4,-0.1 0.672 129.3 60.7 -69.9 -18.8 -16.1 -26.7 0.8 39 41 A L G X S+ 0 0 16 -3,-2.6 3,-1.3 -5,-0.2 -1,-0.2 0.559 76.0 115.7 -87.2 -7.2 -16.4 -23.4 -1.0 40 42 A R T < S+ 0 0 13 -3,-1.1 -4,-0.1 1,-0.2 3,-0.1 -0.455 87.5 7.7 -64.2 131.7 -12.7 -23.5 -2.0 41 43 A F T 3 S+ 0 0 0 108,-0.5 121,-0.4 1,-0.3 -1,-0.2 0.179 107.2 112.4 76.5 -13.4 -12.5 -23.6 -5.9 42 44 A K S < S- 0 0 47 -3,-1.3 -1,-0.3 118,-0.2 117,-0.1 -0.344 81.6 -86.4 -76.0 167.6 -16.2 -23.1 -6.3 43 45 A K - 0 0 67 115,-0.4 -1,-0.1 1,-0.1 121,-0.1 -0.337 62.2 -84.9 -59.9 155.0 -17.8 -19.9 -7.8 44 46 A P - 0 0 19 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.418 43.8-136.1 -64.9 143.8 -18.3 -17.2 -5.2 45 47 A Q - 0 0 70 -12,-0.4 -12,-2.8 -3,-0.1 -6,-0.0 -0.851 27.6 -97.4-102.4 139.8 -21.6 -17.5 -3.2 46 48 A S B -N 32 0D 70 -2,-0.4 2,-0.4 -14,-0.2 -14,-0.2 -0.167 35.5-115.7 -54.0 140.3 -23.7 -14.5 -2.5 47 49 A L - 0 0 30 -16,-0.6 -1,-0.1 1,-0.2 3,-0.1 -0.652 25.6-167.6 -78.3 125.7 -23.4 -12.7 0.9 48 50 A T - 0 0 107 -2,-0.4 2,-0.3 1,-0.3 -1,-0.2 0.936 55.4 -44.3 -75.6 -83.7 -26.6 -12.9 3.0 49 51 A K - 0 0 129 -40,-0.0 2,-0.3 0, 0.0 -1,-0.3 -0.989 45.3-137.9-148.2 147.1 -26.1 -10.5 5.8 50 52 A W - 0 0 24 -42,-2.1 2,-0.3 -2,-0.3 -40,-0.2 -0.746 33.7-105.3 -99.8 161.2 -23.4 -9.5 8.3 51 53 A S S S- 0 0 108 -2,-0.3 -42,-0.0 -42,-0.1 -1,-0.0 -0.622 73.4 -22.5 -88.2 144.4 -24.1 -8.9 12.0 52 54 A D S S- 0 0 153 -2,-0.3 2,-0.6 2,-0.1 -42,-0.5 -0.156 112.5 -25.8 59.9-150.5 -24.2 -5.4 13.5 53 55 A I - 0 0 54 -44,-0.1 2,-0.5 -42,-0.1 -42,-0.2 -0.887 62.1-137.0-101.1 121.6 -22.4 -2.5 11.7 54 56 A W E -b 11 0A 81 -44,-2.2 -42,-3.3 -2,-0.6 2,-1.1 -0.665 14.0-140.2 -76.2 125.6 -19.4 -3.5 9.6 55 57 A N E -b 12 0A 92 -2,-0.5 2,-1.7 -44,-0.2 3,-0.3 -0.730 16.9-173.3 -92.1 95.4 -16.5 -1.2 10.1 56 58 A A + 0 0 0 -44,-2.3 -29,-1.3 -2,-1.1 -42,-0.2 -0.558 45.8 117.6 -86.4 73.3 -14.9 -0.5 6.7 57 59 A T B +m 27 0C 63 -2,-1.7 2,-0.3 -31,-0.2 -1,-0.2 0.232 66.8 40.6-127.2 12.6 -12.0 1.4 8.0 58 60 A K S S- 0 0 164 -31,-0.8 -1,-0.2 -3,-0.3 2,-0.0 -0.974 90.1 -95.2-153.7 150.1 -9.0 -0.7 7.0 59 61 A Y - 0 0 42 -2,-0.3 3,-0.1 999,-0.1 -32,-0.1 -0.336 45.6-123.7 -62.7 149.0 -8.1 -2.7 3.9 60 62 A A - 0 0 19 1,-0.2 -1,-0.1 30,-0.1 30,-0.1 -0.196 40.0 -62.8 -86.2 178.1 -9.0 -6.4 4.0 61 63 A N - 0 0 46 28,-0.3 2,-0.2 23,-0.1 25,-0.2 -0.328 50.6-128.1 -56.8 140.4 -6.9 -9.5 3.6 62 64 A S E -o 86 0E 0 23,-2.4 25,-2.2 1,-0.1 58,-0.1 -0.598 36.6 -92.2 -83.4 157.6 -5.3 -9.9 0.2 63 65 A a E -o 87 0E 2 56,-0.3 25,-0.2 -2,-0.2 56,-0.1 -0.365 51.7 -83.9 -72.9 150.1 -5.9 -13.2 -1.6 64 66 A C + 0 0 9 23,-0.7 82,-0.4 22,-0.1 2,-0.3 -0.278 69.3 141.2 -54.8 132.6 -3.4 -16.1 -1.2 65 67 A Q - 0 0 4 -3,-0.1 2,-0.2 80,-0.1 53,-0.1 -0.977 53.1 -93.3-165.1 158.6 -0.5 -15.7 -3.6 66 68 A N - 0 0 61 51,-0.4 2,-0.4 -2,-0.3 206,-0.0 -0.496 43.9-127.9 -76.2 157.5 3.3 -16.1 -3.9 67 69 A I - 0 0 58 -2,-0.2 2,-0.5 14,-0.1 14,-0.1 -0.858 12.2-117.3-112.7 141.1 5.4 -13.1 -3.2 68 70 A D + 0 0 45 -2,-0.4 13,-0.1 9,-0.2 12,-0.1 -0.666 43.2 158.9 -74.5 121.4 8.1 -11.5 -5.3 69 71 A Q + 0 0 152 -2,-0.5 -1,-0.1 3,-0.1 9,-0.0 0.118 36.0 110.4-131.4 17.5 11.2 -11.7 -3.3 70 72 A S S S+ 0 0 69 1,-0.3 -1,-0.1 7,-0.0 -2,-0.0 0.768 88.1 34.8 -66.8 -24.4 13.9 -11.4 -6.0 71 73 A F S > S- 0 0 38 3,-0.1 3,-1.8 -3,-0.0 7,-0.3 -0.683 79.9-154.4-136.1 83.7 14.8 -7.9 -4.6 72 74 A P T 3 S+ 0 0 114 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.341 82.1 4.1 -61.4 122.8 14.6 -7.5 -0.8 73 75 A G T 3 S+ 0 0 64 1,-0.3 2,-0.6 -2,-0.2 3,-0.1 0.334 93.9 131.9 87.9 -7.0 14.0 -3.9 0.2 74 76 A F X> - 0 0 35 -3,-1.8 4,-2.9 1,-0.2 3,-0.6 -0.703 47.5-155.4 -84.5 119.6 13.7 -2.6 -3.3 75 77 A H H 3> S+ 0 0 119 -2,-0.6 4,-1.7 1,-0.2 -1,-0.2 0.823 88.9 67.1 -63.3 -33.8 10.7 -0.4 -3.8 76 78 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 352,-0.1 0.882 116.6 23.6 -56.0 -41.7 10.5 -1.2 -7.5 77 79 A S H X4 S+ 0 0 1 -3,-0.6 3,-1.4 -6,-0.2 4,-0.4 0.854 120.7 56.4 -92.3 -38.9 9.6 -4.8 -6.8 78 80 A E H >< S+ 0 0 83 -4,-2.9 3,-0.6 -7,-0.3 -3,-0.2 0.657 89.7 73.5 -72.5 -14.6 8.1 -4.6 -3.3 79 81 A M T 3< S+ 0 0 26 -4,-1.7 -1,-0.3 1,-0.2 46,-0.2 0.670 98.7 49.5 -73.8 -15.0 5.4 -2.0 -4.3 80 82 A W T < S+ 0 0 64 -3,-1.4 -1,-0.2 -5,-0.1 39,-0.2 0.599 88.3 100.5 -97.0 -12.5 3.6 -4.8 -6.1 81 83 A N S < S- 0 0 28 -3,-0.6 -14,-0.1 -4,-0.4 39,-0.1 -0.428 90.4 -92.5 -67.1 145.9 3.8 -7.2 -3.1 82 84 A P - 0 0 22 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.310 31.1-156.0 -62.3 146.9 0.5 -7.4 -1.1 83 85 A N + 0 0 83 2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 0.097 68.8 57.1-118.1 16.5 0.4 -5.0 1.8 84 86 A T S S- 0 0 35 1,-0.1 -23,-0.1 0, 0.0 -24,-0.1 -0.889 101.9 -66.5-133.5 171.5 -2.1 -6.8 4.0 85 87 A D - 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