==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 30-SEP-04 1XLW . COMPND 2 MOLECULE: BUTYRYLCHOLINESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; . AUTHOR F.NACHON,O.A.ASOJO,G.E.O.BORGSTAHL,P.MASSON,O.LOCKRIDGE . 524 2 3 3 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20944.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 336 64.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 5.9 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 . 35 6.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 68 13.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 136 26.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 11 2.1 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 1 1 1 2 1 0 3 1 0 2 0 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 3 0 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 . 1 0 1 2 1 0 1 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 I 0 0 86 0, 0.0 11,-2.3 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 119.3 136.7 33.3 15.1 2 5 A I E -A 11 0A 68 9,-0.2 2,-0.4 7,-0.0 9,-0.2 -0.979 360.0-166.1-129.2 125.9 136.4 30.0 13.3 3 6 A I E -A 10 0A 13 7,-2.4 7,-2.5 -2,-0.4 2,-0.5 -0.918 17.5-134.3-113.9 137.1 137.6 26.7 14.5 4 7 A A E -A 9 0A 63 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.819 27.6-174.7 -89.9 126.3 137.9 23.6 12.3 5 8 A T E > -A 8 0A 13 3,-1.8 3,-1.1 -2,-0.5 173,-0.1 -0.678 43.6 -96.4-112.9 170.1 136.5 20.4 13.8 6 9 A K T 3 S+ 0 0 144 1,-0.2 42,-0.1 -2,-0.2 3,-0.1 0.860 127.2 37.4 -50.7 -38.1 136.6 16.8 12.7 7 10 A N T 3 S- 0 0 33 1,-0.3 42,-2.4 41,-0.1 -1,-0.2 0.412 128.3 -64.3 -98.7 -1.7 133.0 17.3 11.2 8 11 A G E < -A 5 0A 13 -3,-1.1 -3,-1.8 40,-0.2 -1,-0.3 -0.794 64.8 -45.5 145.0 178.5 133.4 20.9 9.9 9 12 A K E -Ab 4 52A 110 42,-0.7 44,-2.9 -2,-0.2 2,-0.4 -0.510 42.8-166.1 -82.8 142.2 134.0 24.5 10.7 10 13 A V E -Ab 3 53A 0 -7,-2.5 -7,-2.4 42,-0.2 2,-0.4 -0.994 9.2-148.4-129.4 136.1 132.2 26.4 13.5 11 14 A R E -Ab 2 54A 94 42,-3.2 44,-2.5 -2,-0.4 -9,-0.2 -0.871 18.3-168.5 -99.1 134.8 132.0 30.1 14.0 12 15 A G - 0 0 6 -11,-2.3 2,-0.3 -2,-0.4 13,-0.2 -0.250 15.0-119.0-102.8-166.2 131.8 31.4 17.6 13 16 A M E -C 24 0B 66 11,-2.3 11,-2.5 42,-0.2 2,-0.3 -0.990 19.0-118.8-138.9 148.6 131.0 34.8 19.1 14 17 A Q E -C 23 0B 106 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.698 27.4-168.5 -91.4 139.3 133.0 37.2 21.4 15 18 A L E -C 22 0B 36 7,-2.7 7,-2.5 -2,-0.3 2,-0.6 -0.972 18.7-133.7-126.2 140.3 131.7 38.1 24.8 16 19 A T E +C 21 0B 117 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.834 32.0 169.1 -91.8 124.3 132.9 40.7 27.2 17 20 A V E > -C 20 0B 5 3,-1.8 3,-0.7 -2,-0.6 -2,-0.1 -0.963 65.7 -23.2-140.2 118.0 133.3 39.4 30.7 18 21 A F T 3 S- 0 0 66 -2,-0.4 3,-0.1 1,-0.2 -1,-0.1 0.874 124.7 -48.4 50.2 49.1 135.1 41.4 33.4 19 22 A G T 3 S+ 0 0 81 1,-0.3 -1,-0.2 0, 0.0 2,-0.2 0.756 128.1 79.8 72.2 24.1 137.2 43.6 31.1 20 23 A G E < S-C 17 0B 17 -3,-0.7 -3,-1.8 2,-0.0 2,-0.4 -0.753 78.3-101.9-147.6-174.2 138.3 40.7 29.1 21 24 A T E -CD 16 98B 51 77,-0.5 77,-1.4 -2,-0.2 2,-0.4 -0.981 20.3-172.7-129.1 137.7 137.0 38.4 26.4 22 25 A V E -CD 15 97B 0 -7,-2.5 -7,-2.7 -2,-0.4 2,-0.5 -0.976 19.1-140.2-118.9 139.6 135.5 34.9 26.2 23 26 A T E -CD 14 96B 6 73,-2.5 73,-3.1 -2,-0.4 2,-0.4 -0.888 21.5-165.5 -97.0 126.7 134.7 33.1 23.0 24 27 A A E -CD 13 95B 0 -11,-2.5 -11,-2.3 -2,-0.5 2,-0.6 -0.922 17.3-169.7-116.6 134.6 131.5 31.1 23.1 25 28 A F E - D 0 94B 0 69,-3.0 69,-2.7 -2,-0.4 2,-0.5 -0.942 19.9-173.4-120.8 98.1 130.4 28.5 20.7 26 29 A L E +m 56 0C 18 29,-2.3 31,-1.0 -2,-0.6 67,-0.2 -0.851 59.3 12.8-101.8 130.7 126.8 27.9 21.6 27 30 A G E + 0 0 4 -2,-0.5 -1,-0.2 1,-0.2 66,-0.2 0.913 67.9 169.7 74.6 47.1 124.8 25.1 19.9 28 31 A I E - D 0 92B 0 64,-3.4 64,-2.6 -3,-0.4 -1,-0.2 -0.770 36.0-122.1 -81.7 130.7 127.4 22.8 18.1 29 32 A P E + D 0 91B 6 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.522 32.8 174.5 -73.1 143.1 125.7 19.6 16.9 30 33 A Y + 0 0 8 60,-1.7 16,-0.4 1,-0.2 2,-0.3 0.412 62.5 22.4-129.6 -2.4 127.3 16.4 18.3 31 34 A A S S- 0 0 3 59,-0.8 -1,-0.2 14,-0.2 14,-0.2 -0.974 89.6 -80.9-150.6 168.8 125.0 13.7 16.9 32 35 A Q - 0 0 84 12,-2.9 12,-0.4 -2,-0.3 14,-0.1 -0.547 63.3 -95.6 -63.3 134.4 122.4 13.0 14.2 33 36 A P - 0 0 44 0, 0.0 2,-2.3 0, 0.0 55,-0.2 -0.320 36.7-129.1 -51.8 125.1 119.0 14.5 15.3 34 37 A P + 0 0 6 0, 0.0 2,-0.3 0, 0.0 6,-0.2 -0.423 59.5 140.7 -85.0 65.7 117.3 11.4 16.9 35 38 A L > - 0 0 75 -2,-2.3 3,-2.2 4,-0.1 2,-0.4 -0.712 53.0 -11.1-106.8 155.9 114.1 11.9 14.9 36 39 A G G > S+ 0 0 46 1,-0.3 3,-0.8 -2,-0.3 0, 0.0 -0.386 138.2 9.0 69.6-114.6 111.7 9.5 13.2 37 40 A R G 3 S+ 0 0 197 -2,-0.4 -1,-0.3 1,-0.2 225,-0.0 0.730 129.1 61.6 -73.1 -18.3 113.2 6.0 13.1 38 41 A L G X S+ 0 0 29 -3,-2.2 3,-2.1 -5,-0.2 -1,-0.2 0.517 73.6 119.5 -82.0 -9.5 116.0 7.2 15.5 39 42 A R T < S+ 0 0 10 -3,-0.8 -4,-0.1 1,-0.3 3,-0.1 -0.428 85.3 9.6 -61.8 133.6 113.6 8.1 18.2 40 43 A F T 3 S+ 0 0 1 108,-0.5 121,-0.4 1,-0.3 -1,-0.3 0.351 107.7 114.9 72.7 0.2 114.5 6.0 21.3 41 44 A K S < S- 0 0 42 -3,-2.1 -1,-0.3 118,-0.1 117,-0.1 -0.578 79.4 -86.9 -94.6 163.5 117.7 4.7 19.8 42 45 A K - 0 0 75 115,-0.3 -1,-0.1 -2,-0.2 2,-0.1 -0.281 63.0 -88.2 -58.5 150.4 121.3 5.4 20.9 43 46 A P - 0 0 20 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.430 43.5-136.1 -68.0 144.3 122.6 8.6 19.3 44 47 A Q - 0 0 76 -12,-0.4 -12,-2.9 -2,-0.1 -6,-0.0 -0.771 25.7 -97.7-106.6 146.6 124.1 8.2 15.9 45 48 A S - 0 0 91 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.283 38.9-116.9 -69.5 147.1 127.3 9.8 14.8 46 49 A L - 0 0 37 -16,-0.4 2,-0.2 -14,-0.1 -1,-0.1 -0.616 22.1-136.0 -90.0 137.6 127.1 13.0 12.8 47 50 A T - 0 0 112 -2,-0.3 -40,-0.1 1,-0.2 -1,-0.0 -0.620 35.4 -75.7 -96.3 157.6 128.4 13.4 9.3 48 51 A K - 0 0 152 -2,-0.2 2,-0.3 -42,-0.1 -40,-0.2 0.095 37.7-162.2 -50.0 144.3 130.5 16.3 7.8 49 52 A W - 0 0 43 -42,-2.4 2,-0.3 2,-0.1 -40,-0.2 -0.908 7.1-147.3-116.8 157.5 129.2 19.7 6.8 50 53 A S + 0 0 89 -2,-0.3 2,-0.1 -42,-0.1 -43,-0.0 -0.761 66.9 40.6-113.2 169.9 130.8 22.3 4.6 51 54 A D S S- 0 0 145 -2,-0.3 -42,-0.7 2,-0.1 2,-0.6 -0.219 106.4 -55.8 68.5-176.1 130.5 26.0 5.1 52 55 A I E -b 9 0A 54 -44,-0.1 2,-0.5 -2,-0.1 -42,-0.2 -0.861 41.2-139.7-107.0 120.0 130.6 27.3 8.6 53 56 A W E -b 10 0A 86 -44,-2.9 -42,-3.2 -2,-0.6 2,-0.9 -0.684 22.3-137.1 -71.3 122.8 128.2 26.2 11.3 54 57 A N E -b 11 0A 88 -2,-0.5 2,-0.9 -44,-0.2 3,-0.3 -0.774 22.2-177.0 -87.3 105.7 127.2 29.3 13.2 55 58 A A + 0 0 0 -44,-2.5 -29,-2.3 -2,-0.9 -42,-0.2 -0.600 43.1 121.9 -99.0 67.8 127.4 28.4 17.0 56 59 A T B +m 26 0C 58 -2,-0.9 2,-0.3 -31,-0.2 -1,-0.2 0.366 66.0 35.4-120.1 2.0 126.1 31.8 18.0 57 60 A K S S- 0 0 160 -31,-1.0 -1,-0.1 -3,-0.3 2,-0.0 -0.993 89.4 -90.8-149.8 156.6 123.0 30.9 20.0 58 61 A Y - 0 0 52 -2,-0.3 3,-0.1 1,-0.1 -32,-0.1 -0.359 46.9-129.1 -59.9 143.3 121.8 28.2 22.3 59 62 A A - 0 0 22 1,-0.2 62,-0.1 30,-0.1 30,-0.1 -0.249 39.6 -61.2 -86.4 175.9 120.1 25.3 20.5 60 63 A N - 0 0 42 28,-0.3 25,-0.2 23,-0.1 2,-0.2 -0.293 50.8-126.9 -53.8 143.5 116.7 23.7 21.2 61 64 A S B -n 85 0D 0 23,-1.9 25,-2.0 22,-0.1 58,-0.1 -0.586 37.1 -93.6 -85.4 153.5 116.3 22.0 24.6 62 65 A a - 0 0 3 56,-0.4 25,-0.2 23,-0.2 56,-0.1 -0.297 52.7 -82.4 -67.5 155.9 115.1 18.4 24.6 63 66 A C + 0 0 16 23,-0.3 82,-0.5 22,-0.1 2,-0.3 -0.321 69.3 146.3 -60.0 137.7 111.3 17.6 24.8 64 67 A Q - 0 0 5 -3,-0.1 2,-0.1 80,-0.1 53,-0.1 -0.956 49.9-100.4-166.9 153.1 110.2 17.7 28.4 65 68 A N - 0 0 56 51,-0.4 2,-0.3 -2,-0.3 51,-0.0 -0.444 42.3-131.3 -71.6 153.2 107.3 18.6 30.7 66 69 A I - 0 0 60 -2,-0.1 2,-1.0 51,-0.1 14,-0.0 -0.821 16.3-108.3-112.4 148.1 107.6 21.9 32.5 67 70 A D + 0 0 43 -2,-0.3 3,-0.3 9,-0.2 13,-0.1 -0.666 41.9 166.5 -70.8 101.9 107.2 22.9 36.1 68 71 A Q + 0 0 156 -2,-1.0 -1,-0.1 1,-0.2 9,-0.0 0.183 44.1 105.4-101.2 15.2 103.8 24.8 36.0 69 72 A S S S+ 0 0 67 1,-0.3 -1,-0.2 7,-0.1 -2,-0.0 0.821 90.5 23.9 -66.1 -32.8 103.3 24.8 39.8 70 73 A F S > S- 0 0 35 -3,-0.3 3,-2.2 3,-0.1 -1,-0.3 -0.446 78.8-165.5-134.9 66.2 104.2 28.4 40.3 71 74 A P T 3 S+ 0 0 106 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.185 79.0 17.3 -56.7 141.3 103.7 30.5 37.1 72 75 A G T 3 S+ 0 0 67 1,-0.2 2,-0.6 2,-0.1 0, 0.0 0.385 96.1 122.1 81.5 -5.0 105.3 33.9 37.2 73 76 A F X> - 0 0 30 -3,-2.2 4,-2.5 1,-0.1 3,-0.9 -0.852 52.8-154.9-100.4 119.6 107.6 32.8 40.1 74 77 A H H 3> S+ 0 0 123 -2,-0.6 4,-2.4 1,-0.2 5,-0.1 0.801 87.9 68.7 -59.9 -33.7 111.3 33.1 39.5 75 78 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 351,-0.1 0.869 117.7 21.7 -59.0 -35.1 112.3 30.4 42.1 76 79 A S H X> S+ 0 0 1 -3,-0.9 3,-1.4 -6,-0.2 4,-0.5 0.813 120.2 59.3 -98.4 -36.6 110.7 27.7 40.0 77 80 A E H >< S+ 0 0 83 -4,-2.5 3,-0.9 1,-0.3 -3,-0.2 0.760 89.1 71.4 -69.0 -27.6 110.8 29.3 36.6 78 81 A M T 3< S+ 0 0 30 -4,-2.4 46,-0.3 1,-0.2 -1,-0.3 0.665 99.5 50.9 -59.6 -18.5 114.6 29.8 36.5 79 82 A W T <4 S+ 0 0 63 -3,-1.4 -1,-0.2 -5,-0.1 -2,-0.2 0.607 88.7 99.4 -93.2 -18.4 114.8 26.0 36.1 80 83 A N S << S- 0 0 30 -3,-0.9 -14,-0.1 -4,-0.5 39,-0.1 -0.339 90.9 -86.0 -66.5 150.9 112.3 25.8 33.1 81 84 A P - 0 0 26 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.276 33.4-164.6 -58.8 144.0 113.8 25.6 29.6 82 85 A N S S+ 0 0 87 2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 0.005 70.3 60.9-121.1 21.9 114.7 28.9 28.0 83 86 A T S S- 0 0 33 0, 0.0 -22,-0.1 0, 0.0 -23,-0.1 -0.959 101.4 -77.0-142.5 154.6 115.1 27.7 24.5 84 87 A D - 0 0 129 -2,-0.3 -23,-1.9 1,-0.1 2,-0.2 -0.262 46.5-120.7 -54.4 144.9 112.5 25.9 22.2 85 88 A L B +n 61 0D 56 -25,-0.2 2,-0.3 -4,-0.1 -23,-0.2 -0.571 45.8 150.0 -87.1 143.3 111.8 22.3 22.9 86 89 A S - 0 0 30 -25,-2.0 -23,-0.3 -2,-0.2 0, 0.0 -0.950 57.4-123.5-167.9 146.1 112.4 19.9 20.1 87 90 A E S S+ 0 0 31 -2,-0.3 2,-1.5 -25,-0.2 3,-0.3 0.740 106.9 78.2 -63.6 -24.0 113.5 16.2 19.6 88 91 A D + 0 0 42 1,-0.2 -28,-0.3 -55,-0.2 -1,-0.2 -0.664 62.0 116.6 -83.6 82.2 116.2 17.9 17.5 89 92 A a + 0 0 1 -2,-1.5 2,-2.2 -30,-0.1 53,-0.2 0.321 19.6 123.3-138.8 4.5 118.2 18.8 20.7 90 93 A L + 0 0 2 -3,-0.3 -60,-1.7 -59,-0.1 -59,-0.8 -0.463 45.9 125.0 -77.9 77.1 121.6 17.0 20.6 91 94 A Y E -D 29 0B 27 -2,-2.2 51,-2.9 -62,-0.2 2,-0.3 -0.916 41.0-157.9-132.9 159.2 123.8 20.0 20.8 92 95 A L E -DE 28 141B 0 -64,-2.6 -64,-3.4 -2,-0.3 2,-0.4 -0.896 9.3-135.7-135.8 163.9 126.6 21.2 23.0 93 96 A N E - E 0 140B 4 47,-2.9 47,-1.8 -2,-0.3 2,-0.4 -0.927 10.7-163.7-121.2 145.9 128.3 24.5 24.0 94 97 A V E -DE 25 139B 0 -69,-2.7 -69,-3.0 -2,-0.4 2,-0.5 -0.997 2.0-170.6-129.9 128.5 131.9 25.5 24.4 95 98 A W E -DE 24 138B 1 43,-2.8 43,-2.0 -2,-0.4 -71,-0.2 -0.991 12.1-179.4-116.9 131.9 133.3 28.5 26.2 96 99 A I E -D 23 0B 3 -73,-3.1 -73,-2.5 -2,-0.5 41,-0.1 -0.951 28.2-111.4-127.9 145.2 137.0 29.3 25.8 97 100 A P E -D 22 0B 4 0, 0.0 -75,-0.2 0, 0.0 35,-0.1 -0.342 44.2 -99.2 -66.1 155.5 139.2 32.0 27.3 98 101 A A E S+D 21 0B 33 -77,-1.4 -77,-0.5 2,-0.1 2,-0.2 -0.994 108.2 47.0-123.8 133.1 140.6 34.7 24.9 99 102 A P S S- 0 0 109 0, 0.0 -76,-0.0 0, 0.0 -78,-0.0 0.575 115.7 -98.5 -65.2 158.2 143.2 34.7 23.8 100 103 A K - 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