==== 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 1XLV . 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) . 20787.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 337 64.3 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 . 30 5.7 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 . 37 7.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 70 13.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 134 25.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.9 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 3 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 2 1 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 92 0, 0.0 11,-1.8 0, 0.0 2,-0.6 0.000 360.0 360.0 360.0 113.7 136.7 33.4 14.9 2 5 A I E -A 11 0A 69 9,-0.2 2,-0.4 7,-0.0 9,-0.2 -0.928 360.0-167.3-120.5 112.6 136.5 30.1 12.9 3 6 A I E -A 10 0A 16 7,-2.5 7,-2.5 -2,-0.6 2,-0.6 -0.785 17.7-135.1 -96.9 135.0 137.7 26.8 14.3 4 7 A A E -A 9 0A 60 -2,-0.4 5,-0.2 5,-0.2 2,-0.2 -0.833 28.0-176.7 -86.6 122.5 138.1 23.7 12.1 5 8 A T - 0 0 14 3,-2.2 3,-0.1 -2,-0.6 173,-0.1 -0.596 44.7 -95.1-107.8 175.5 136.6 20.6 13.7 6 9 A K S S+ 0 0 144 1,-0.2 3,-0.1 -2,-0.2 42,-0.1 0.838 126.1 35.7 -57.1 -33.9 136.7 16.9 12.5 7 10 A N S S- 0 0 41 1,-0.3 42,-3.3 41,-0.1 2,-0.3 0.597 128.7 -48.7 -97.9 -20.2 133.2 17.6 10.9 8 11 A G - 0 0 13 40,-0.2 -3,-2.2 -3,-0.1 -1,-0.3 -0.928 66.9 -62.1 166.9 175.5 133.4 21.1 9.7 9 12 A K E -Ab 4 52A 113 42,-0.7 44,-2.3 40,-0.3 2,-0.4 -0.586 44.0-161.4 -81.7 146.1 134.2 24.7 10.6 10 13 A V E -Ab 3 53A 0 -7,-2.5 -7,-2.5 -2,-0.2 2,-0.4 -0.998 6.2-147.4-133.0 136.4 132.4 26.5 13.4 11 14 A R E -Ab 2 54A 93 42,-2.5 44,-2.5 -2,-0.4 -9,-0.2 -0.856 16.8-172.5-104.0 133.8 132.1 30.2 14.1 12 15 A G - 0 0 5 -11,-1.8 2,-0.3 -2,-0.4 13,-0.2 -0.153 17.5-118.1-104.1-158.7 131.8 31.6 17.6 13 16 A M E -C 24 0B 64 11,-1.6 11,-2.3 42,-0.2 2,-0.3 -0.987 21.6-113.8-148.9 146.8 131.2 35.0 19.0 14 17 A Q E -C 23 0B 110 -2,-0.3 2,-0.4 9,-0.2 9,-0.2 -0.669 29.2-163.8 -90.0 138.5 133.2 37.3 21.3 15 18 A L E -C 22 0B 34 7,-2.9 7,-2.7 -2,-0.3 2,-0.7 -0.967 15.9-137.9-126.8 139.2 132.0 38.1 24.8 16 19 A T E +C 21 0B 118 -2,-0.4 2,-0.4 5,-0.2 5,-0.2 -0.838 33.0 163.9 -95.6 114.5 133.0 40.8 27.1 17 20 A V E > -C 20 0B 2 3,-1.5 3,-1.1 -2,-0.7 -2,-0.1 -0.981 65.8 -20.2-134.8 120.0 133.4 39.5 30.6 18 21 A F T 3 S- 0 0 61 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.885 123.4 -51.2 52.9 51.6 135.3 41.4 33.4 19 22 A G T 3 S+ 0 0 85 1,-0.2 -1,-0.3 -3,-0.0 2,-0.2 0.732 128.0 83.1 61.9 23.3 137.3 43.7 31.2 20 23 A G E < S-C 17 0B 18 -3,-1.1 -3,-1.5 2,-0.0 2,-0.4 -0.708 78.7-105.4-139.2-174.4 138.5 40.7 29.2 21 24 A T E -CD 16 98B 47 77,-0.6 77,-1.1 -2,-0.2 2,-0.4 -0.986 21.3-172.7-124.9 134.2 137.2 38.5 26.3 22 25 A V E -CD 15 97B 0 -7,-2.7 -7,-2.9 -2,-0.4 2,-0.5 -0.975 18.9-140.0-111.7 144.0 135.7 35.1 26.3 23 26 A T E -CD 14 96B 7 73,-2.2 73,-2.9 -2,-0.4 2,-0.4 -0.896 20.2-164.1 -98.9 126.1 134.9 33.2 23.0 24 27 A A E -CD 13 95B 0 -11,-2.3 -11,-1.6 -2,-0.5 2,-0.6 -0.892 16.7-167.8-115.1 134.1 131.6 31.2 23.0 25 28 A F E - D 0 94B 0 69,-3.1 69,-2.2 -2,-0.4 2,-0.5 -0.925 21.2-170.8-119.0 97.2 130.6 28.5 20.6 26 29 A L E +m 56 0C 16 29,-2.3 31,-1.0 -2,-0.6 67,-0.2 -0.814 59.2 8.4 -99.9 125.8 126.9 28.1 21.4 27 30 A G E + 0 0 4 -2,-0.5 -1,-0.2 65,-0.2 66,-0.2 0.907 67.9 171.8 73.0 48.7 125.0 25.2 19.8 28 31 A I E - D 0 92B 0 64,-3.2 64,-2.1 -3,-0.4 -1,-0.2 -0.741 34.0-123.2 -78.3 131.1 127.6 23.0 18.0 29 32 A P E + D 0 91B 6 0, 0.0 62,-0.2 0, 0.0 3,-0.1 -0.423 31.2 176.3 -73.5 151.9 125.9 19.7 16.8 30 33 A Y + 0 0 12 60,-1.8 16,-0.3 1,-0.3 2,-0.3 0.418 61.5 20.5-136.3 -1.3 127.4 16.4 18.0 31 34 A A S S- 0 0 3 59,-0.7 -1,-0.3 14,-0.2 14,-0.2 -0.983 90.3 -78.2-157.4 161.1 125.0 13.7 16.6 32 35 A Q - 0 0 91 12,-2.4 12,-0.4 -2,-0.3 14,-0.1 -0.470 65.5 -96.8 -55.1 134.5 122.4 13.1 13.9 33 36 A P - 0 0 27 0, 0.0 2,-1.9 0, 0.0 55,-0.2 -0.367 37.2-124.1 -55.4 129.9 119.2 14.7 15.2 34 37 A P + 0 0 5 0, 0.0 2,-0.2 0, 0.0 6,-0.2 -0.411 61.6 138.9 -85.6 66.3 117.4 11.7 16.8 35 38 A L > - 0 0 74 -2,-1.9 3,-1.8 3,-0.1 2,-0.7 -0.697 53.8 -7.3-111.8 156.1 114.2 12.0 14.7 36 39 A G T 3 S+ 0 0 50 1,-0.3 3,-0.3 -2,-0.2 0, 0.0 -0.466 138.6 6.4 68.1-107.5 111.8 9.6 13.0 37 40 A R T 3 S+ 0 0 153 -2,-0.7 -1,-0.3 1,-0.2 225,-0.0 0.658 128.9 62.9 -83.0 -17.1 113.3 6.2 13.1 38 41 A L S X S+ 0 0 28 -3,-1.8 3,-2.1 -5,-0.1 -2,-0.2 0.543 73.3 115.9 -79.2 -13.1 116.2 7.4 15.4 39 42 A R T 3 S+ 0 0 12 -3,-0.3 -4,-0.1 1,-0.3 3,-0.1 -0.442 87.2 12.1 -56.7 130.5 113.6 8.3 18.1 40 43 A F T 3 S+ 0 0 0 108,-0.5 121,-0.4 1,-0.3 -1,-0.3 0.272 107.9 113.0 80.9 -6.0 114.5 6.0 21.1 41 44 A K S < S- 0 0 24 -3,-2.1 -1,-0.3 118,-0.1 117,-0.1 -0.545 78.2 -90.4 -95.4 164.1 117.8 4.9 19.6 42 45 A K - 0 0 73 115,-0.4 -1,-0.1 -2,-0.2 121,-0.1 -0.322 62.5 -83.4 -62.6 151.0 121.3 5.5 20.7 43 46 A P - 0 0 21 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.321 45.5-142.8 -66.2 140.6 122.8 8.7 19.2 44 47 A Q - 0 0 82 -12,-0.4 -12,-2.4 -3,-0.1 2,-0.0 -0.732 25.9 -94.3-109.8 154.1 124.2 8.2 15.7 45 48 A S - 0 0 101 -2,-0.3 2,-0.3 -14,-0.2 -14,-0.2 -0.308 40.8-108.9 -78.7 152.7 127.4 10.0 14.4 46 49 A L - 0 0 31 -16,-0.3 2,-0.2 -14,-0.1 -1,-0.1 -0.602 21.9-125.1 -88.9 134.3 127.2 13.2 12.4 47 50 A T - 0 0 111 -2,-0.3 -1,-0.1 1,-0.1 -40,-0.1 -0.463 38.2-100.0 -69.2 139.8 128.0 13.6 8.7 48 51 A K - 0 0 165 -2,-0.2 2,-0.3 -42,-0.1 -40,-0.2 -0.128 40.0-148.7 -55.1 155.0 130.7 16.2 7.8 49 52 A W - 0 0 41 -42,-3.3 -40,-0.3 2,-0.1 4,-0.1 -0.985 9.7-144.8-132.7 145.7 129.6 19.7 6.6 50 53 A S + 0 0 105 -2,-0.3 -43,-0.0 -42,-0.1 3,-0.0 -0.244 69.4 43.5 -80.7-175.3 130.8 22.4 4.2 51 54 A D S S- 0 0 123 -2,-0.1 2,-0.7 1,-0.1 -42,-0.7 0.137 103.7 -65.6 58.6 173.0 130.2 26.1 5.0 52 55 A I E -b 9 0A 46 -44,-0.1 2,-0.4 -42,-0.1 -42,-0.2 -0.882 44.5-136.3 -97.0 112.4 130.8 27.5 8.4 53 56 A W E -b 10 0A 83 -44,-2.3 -42,-2.5 -2,-0.7 2,-0.8 -0.560 22.8-131.9 -60.9 121.6 128.3 26.2 11.1 54 57 A N E -b 11 0A 92 -2,-0.4 2,-0.7 -44,-0.2 3,-0.2 -0.725 25.6-177.6 -85.0 107.4 127.3 29.3 13.0 55 58 A A + 0 0 0 -44,-2.5 -29,-2.3 -2,-0.8 -42,-0.2 -0.542 42.4 121.2-101.1 67.0 127.6 28.6 16.8 56 59 A T B +m 26 0C 52 -2,-0.7 2,-0.3 -31,-0.2 -1,-0.2 0.293 66.6 31.6-120.0 5.3 126.2 31.9 17.9 57 60 A K S S- 0 0 156 -31,-1.0 -1,-0.1 -3,-0.2 0, 0.0 -0.974 89.6 -87.8-159.1 151.4 123.2 31.1 19.9 58 61 A Y - 0 0 48 -2,-0.3 3,-0.1 1,-0.1 -32,-0.1 -0.296 47.4-133.2 -55.8 141.5 122.0 28.3 22.2 59 62 A A - 0 0 21 1,-0.2 -1,-0.1 30,-0.1 30,-0.1 -0.177 40.3 -55.3 -87.0-176.7 120.2 25.5 20.3 60 63 A N - 0 0 45 28,-0.3 2,-0.3 23,-0.1 31,-0.2 -0.317 48.9-130.2 -53.7 140.7 116.9 23.7 21.1 61 64 A S B -n 85 0D 0 23,-2.2 25,-2.1 22,-0.2 27,-0.1 -0.673 37.3 -96.2 -83.5 148.6 116.4 22.1 24.5 62 65 A a - 0 0 3 56,-0.3 25,-0.2 -2,-0.3 56,-0.1 -0.292 51.4 -81.4 -65.4 153.8 115.1 18.5 24.3 63 66 A C + 0 0 23 23,-0.4 82,-0.4 22,-0.1 2,-0.3 -0.234 68.4 147.1 -58.1 139.8 111.4 17.8 24.7 64 67 A Q - 0 0 3 -3,-0.1 53,-0.1 80,-0.1 2,-0.1 -0.950 50.7 -96.6-170.2 149.0 110.3 17.8 28.3 65 68 A N - 0 0 59 51,-0.3 2,-0.3 -2,-0.3 81,-0.0 -0.414 43.8-132.2 -66.1 147.7 107.5 18.6 30.6 66 69 A I - 0 0 63 -2,-0.1 2,-0.9 51,-0.1 11,-0.1 -0.790 16.4-109.9-105.9 147.0 107.8 22.1 32.3 67 70 A D + 0 0 41 -2,-0.3 3,-0.2 9,-0.2 13,-0.1 -0.709 43.2 165.2 -71.8 102.5 107.3 23.0 36.0 68 71 A Q + 0 0 156 -2,-0.9 -1,-0.1 1,-0.1 9,-0.0 0.149 42.8 106.4-103.7 15.1 104.0 25.0 35.9 69 72 A S S S+ 0 0 69 1,-0.3 -1,-0.1 7,-0.0 -2,-0.0 0.799 90.2 24.5 -67.3 -33.4 103.5 24.9 39.7 70 73 A F S > S- 0 0 35 -3,-0.2 3,-2.2 3,-0.1 7,-0.3 -0.516 80.3-163.0-132.2 70.7 104.4 28.6 40.3 71 74 A P T 3 S+ 0 0 104 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.208 80.0 17.2 -53.7 138.8 103.7 30.6 37.1 72 75 A G T 3 S+ 0 0 67 1,-0.2 2,-0.5 2,-0.1 0, 0.0 0.384 96.6 124.5 80.6 -3.1 105.5 34.0 37.2 73 76 A F X> - 0 0 32 -3,-2.2 4,-2.7 1,-0.1 3,-0.6 -0.805 50.7-157.0 -96.3 121.6 107.8 32.9 40.0 74 77 A H H 3> S+ 0 0 122 -2,-0.5 4,-2.2 1,-0.2 -1,-0.1 0.813 87.5 67.8 -62.2 -34.0 111.6 33.1 39.4 75 78 A G H 34 S+ 0 0 0 1,-0.2 -1,-0.2 2,-0.2 351,-0.1 0.860 118.7 21.8 -58.6 -36.4 112.4 30.4 42.0 76 79 A S H X4 S+ 0 0 0 -3,-0.6 3,-1.5 -6,-0.2 4,-0.4 0.813 120.9 56.9 -98.4 -38.9 110.9 27.8 39.9 77 80 A E H >< S+ 0 0 83 -4,-2.7 3,-1.1 -7,-0.3 -3,-0.2 0.785 90.3 72.8 -67.3 -29.4 110.9 29.3 36.4 78 81 A M T 3< S+ 0 0 31 -4,-2.2 46,-0.3 1,-0.2 -1,-0.3 0.663 99.0 51.2 -55.0 -18.3 114.7 29.9 36.5 79 82 A W T < S+ 0 0 59 -3,-1.5 -1,-0.2 -5,-0.1 -2,-0.2 0.588 90.1 97.2 -92.6 -18.6 114.9 26.0 36.0 80 83 A N S < S- 0 0 28 -3,-1.1 -14,-0.1 -4,-0.4 39,-0.1 -0.368 90.4 -82.9 -69.4 150.7 112.5 25.8 33.0 81 84 A P - 0 0 27 0, 0.0 -1,-0.1 0, 0.0 4,-0.1 -0.230 32.3-165.7 -56.7 142.4 114.0 25.7 29.4 82 85 A N S S+ 0 0 85 2,-0.1 2,-0.3 -3,-0.1 -2,-0.0 0.003 70.0 60.8-118.3 24.2 114.9 29.0 27.9 83 86 A T S S- 0 0 29 0, 0.0 -22,-0.2 0, 0.0 -23,-0.1 -0.966 101.3 -77.5-148.0 147.5 115.2 27.7 24.3 84 87 A D - 0 0 125 -2,-0.3 -23,-2.2 1,-0.1 2,-0.3 -0.162 48.0-121.7 -45.0 141.2 112.6 26.1 22.0 85 88 A L B +n 61 0D 58 -25,-0.2 2,-0.3 -4,-0.1 -23,-0.2 -0.660 45.6 153.3 -85.8 146.9 112.0 22.5 22.8 86 89 A S - 0 0 30 -25,-2.1 -23,-0.4 -2,-0.3 0, 0.0 -0.964 57.0-123.8-167.2 148.5 112.6 20.1 20.0 87 90 A E S S+ 0 0 32 -2,-0.3 2,-1.3 -25,-0.2 3,-0.2 0.714 106.5 78.2 -66.5 -16.3 113.6 16.5 19.4 88 91 A D + 0 0 43 1,-0.2 -28,-0.3 -55,-0.2 -1,-0.2 -0.767 60.7 118.6 -95.3 89.6 116.4 18.1 17.5 89 92 A a + 0 0 0 -2,-1.3 2,-2.0 -30,-0.1 -27,-0.2 0.327 18.2 123.8-144.5 4.5 118.3 19.0 20.5 90 93 A L + 0 0 2 -3,-0.2 -60,-1.8 -59,-0.1 -59,-0.7 -0.467 45.9 124.7 -79.8 76.8 121.7 17.1 20.4 91 94 A Y E -D 29 0B 24 -2,-2.0 51,-3.0 -62,-0.2 2,-0.3 -0.850 40.3-159.5-131.9 162.7 124.0 20.2 20.7 92 95 A L E -DE 28 141B 0 -64,-2.1 -64,-3.2 -2,-0.3 2,-0.3 -0.936 9.5-136.5-143.3 158.6 126.8 21.4 22.9 93 96 A N E - E 0 140B 4 47,-2.7 47,-2.0 -2,-0.3 2,-0.4 -0.906 10.4-165.1-120.5 150.0 128.5 24.7 23.9 94 97 A V E -DE 25 139B 0 -69,-2.2 -69,-3.1 -2,-0.3 2,-0.5 -0.997 2.1-169.0-136.2 124.5 132.1 25.6 24.4 95 98 A W E -DE 24 138B 1 43,-2.5 43,-1.8 -2,-0.4 -71,-0.2 -0.986 13.6-174.1-112.7 129.2 133.5 28.6 26.1 96 99 A I E -D 23 0B 5 -73,-2.9 -73,-2.2 -2,-0.5 41,-0.1 -0.915 26.8-108.4-122.6 144.4 137.2 29.2 25.6 97 100 A P E -D 22 0B 3 0, 0.0 -75,-0.2 0, 0.0 35,-0.1 -0.334 41.2-106.9 -63.5 153.7 139.5 31.9 27.2 98 101 A A E S+D 21 0B 31 -77,-1.1 -77,-0.6 1,-0.2 2,-0.2 -0.993 108.0 50.6-127.8 127.1 140.7 34.8 25.1 99 102 A P S S- 0 0 109 0, 0.0 -1,-0.2 0, 0.0 -76,-0.0 0.388 116.3-104.3 -61.9 146.4 143.5 34.8 24.2 100 103 A K - 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