==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=21-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 04-DEC-10 3PUH . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP.; . AUTHOR M.R.NANCE,J.J.G.TESMER . 1145 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 46275.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 719 62.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 82 7.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 201 17.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.5 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 . 73 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 129 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 174 15.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 16 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 9 3 0 0 0 0 2 2 1 2 1 1 1 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 9 5 2 2 1 3 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 . 7 3 5 6 2 2 4 2 2 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 0 0 0 1 1 0 0 0 0 1 0 0 2 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 G 0 0 69 0, 0.0 2,-0.3 0, 0.0 60,-0.1 0.000 360.0 360.0 360.0 20.0 2.0 55.0 -55.5 2 5 A N + 0 0 62 25,-0.2 25,-1.9 579,-0.1 2,-0.3 -0.783 360.0 165.1-106.5 154.5 -0.9 57.3 -56.4 3 6 A Y E -AB 26 580A 12 577,-1.5 577,-2.4 -2,-0.3 2,-0.3 -0.933 23.3-132.3-155.4 174.8 -4.6 56.4 -57.1 4 7 A S E -AB 25 579A 47 21,-2.1 21,-1.9 -2,-0.3 2,-0.4 -0.940 11.9-141.3-137.3 162.1 -8.3 57.5 -57.5 5 8 A V E -AB 24 578A 8 573,-2.5 573,-1.5 -2,-0.3 2,-0.4 -0.982 10.5-174.4-132.7 125.5 -11.8 56.4 -56.4 6 9 A A E -A 23 0A 15 17,-1.8 17,-2.9 -2,-0.4 2,-0.3 -0.974 16.0-154.9-119.8 126.3 -15.2 56.3 -58.2 7 10 A S E + 0 0 25 -2,-0.4 15,-0.2 15,-0.2 570,-0.0 -0.754 57.2 13.2-110.9 149.3 -18.5 55.4 -56.4 8 11 A N E + 0 0 78 13,-0.4 2,-0.5 -2,-0.3 14,-0.2 0.884 63.5 167.2 62.7 48.5 -21.9 53.9 -57.3 9 12 A V E -A 21 0A 55 12,-2.2 12,-1.5 -3,-0.3 2,-0.4 -0.835 31.2-130.8 -91.3 127.8 -21.4 52.6 -60.9 10 13 A M E -A 20 0A 66 -2,-0.5 10,-0.2 10,-0.2 67,-0.0 -0.644 18.5-164.3 -93.0 129.6 -24.3 50.4 -62.0 11 14 A V E -A 19 0A 2 8,-2.6 8,-2.3 -2,-0.4 2,-0.3 -0.933 14.8-135.4-118.5 119.9 -23.8 46.9 -63.6 12 15 A P E -A 18 0A 77 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.541 14.7-155.1 -82.6 132.6 -26.7 45.1 -65.5 13 16 A M > - 0 0 13 4,-2.4 3,-1.1 -2,-0.3 77,-0.1 -0.282 39.1 -87.0 -91.1-179.3 -27.4 41.3 -65.0 14 17 A R T 3 S+ 0 0 161 1,-0.2 -1,-0.0 75,-0.1 76,-0.0 0.722 125.6 47.3 -65.2 -25.5 -29.2 38.9 -67.5 15 18 A D T 3 S- 0 0 100 2,-0.2 -1,-0.2 0, 0.0 0, 0.0 0.479 120.9-101.3 -95.6 -5.5 -32.7 39.7 -66.3 16 19 A G S < S+ 0 0 52 -3,-1.1 2,-0.2 1,-0.4 -2,-0.1 0.241 79.4 126.1 107.6 -13.5 -32.3 43.5 -66.5 17 20 A V - 0 0 33 -5,-0.1 -4,-2.4 61,-0.1 2,-0.4 -0.538 50.4-135.3 -81.0 148.1 -31.7 44.4 -62.8 18 21 A R E -A 12 0A 107 -6,-0.2 60,-2.0 -2,-0.2 2,-0.3 -0.873 10.6-156.2-113.8 135.5 -28.6 46.4 -61.8 19 22 A L E -A 11 0A 0 -8,-2.3 -8,-2.6 -2,-0.4 2,-0.3 -0.828 20.3-123.7-106.6 147.0 -26.1 46.0 -58.9 20 23 A A E +A 10 0A 0 -2,-0.3 50,-2.0 50,-0.3 2,-0.3 -0.693 29.1 175.5 -97.4 138.7 -23.8 48.8 -57.5 21 24 A V E -AC 9 69A 2 -12,-1.5 -12,-2.2 -2,-0.3 -13,-0.4 -0.930 23.2-138.2-135.0 157.9 -20.0 48.9 -57.2 22 25 A D E - C 0 68A 2 46,-1.7 46,-1.4 -2,-0.3 2,-0.5 -0.942 21.2-143.0-111.5 143.3 -17.0 51.2 -56.1 23 26 A L E -AC 6 67A 9 -17,-2.9 -17,-1.8 -2,-0.4 2,-0.7 -0.916 13.4-171.3-117.3 117.6 -13.7 51.4 -58.2 24 27 A Y E +AC 5 66A 10 42,-2.3 42,-1.9 -2,-0.5 -19,-0.2 -0.866 23.3 174.3-102.6 101.4 -10.1 51.7 -56.7 25 28 A R E -A 4 0A 84 -21,-1.9 -21,-2.1 -2,-0.7 40,-0.1 -0.918 21.4-135.8-121.3 132.3 -7.8 52.4 -59.7 26 29 A P E -A 3 0A 25 0, 0.0 2,-0.6 0, 0.0 -23,-0.2 -0.368 30.4 -98.3 -82.0 158.7 -4.0 53.2 -59.9 27 30 A D + 0 0 116 -25,-1.9 2,-0.3 -2,-0.1 -25,-0.2 -0.675 64.8 148.4 -72.6 114.0 -2.1 55.8 -62.1 28 31 A A - 0 0 64 -2,-0.6 4,-0.1 1,-0.2 35,-0.0 -0.950 57.1-123.1-148.3 163.1 -0.7 53.8 -65.0 29 32 A D S S- 0 0 183 -2,-0.3 -1,-0.2 2,-0.1 -2,-0.0 0.981 88.9 -12.3 -65.9 -65.2 0.3 53.8 -68.7 30 33 A G S S- 0 0 43 1,-0.3 75,-0.1 73,-0.0 73,-0.1 -0.377 100.4 -26.7-124.8-158.7 -1.9 50.9 -69.9 31 34 A P - 0 0 78 0, 0.0 -1,-0.3 0, 0.0 73,-0.2 -0.104 54.6-164.6 -60.8 152.5 -4.2 48.0 -68.7 32 35 A V E -d 104 0A 22 71,-2.0 73,-2.3 -4,-0.1 74,-0.3 -0.850 25.5 -90.4-133.1 165.1 -3.6 46.2 -65.3 33 36 A P E - 0 0 7 0, 0.0 32,-1.9 0, 0.0 2,-0.3 -0.465 44.3-144.1 -75.1 156.8 -4.6 43.0 -63.3 34 37 A V E -de 108 65A 0 73,-1.8 75,-1.8 30,-0.2 2,-0.4 -0.923 13.5-158.7-132.3 147.0 -7.9 43.1 -61.1 35 38 A L E -de 109 66A 0 30,-1.9 32,-2.5 -2,-0.3 2,-0.3 -0.987 13.3-154.9-127.8 137.6 -9.3 41.8 -57.8 36 39 A L E -de 110 67A 1 73,-2.3 75,-1.0 -2,-0.4 2,-0.3 -0.876 10.1-174.5-120.2 143.4 -13.0 41.3 -56.7 37 40 A V E - e 0 68A 3 30,-2.0 32,-2.2 -2,-0.3 2,-0.5 -0.999 9.8-157.3-134.5 129.8 -15.0 41.2 -53.4 38 41 A R E - e 0 69A 3 -2,-0.3 81,-0.2 78,-0.3 32,-0.1 -0.937 21.0-179.5-115.2 118.1 -18.8 40.5 -52.9 39 42 A N E - e 0 70A 2 30,-2.3 32,-1.3 -2,-0.5 3,-0.4 -0.934 31.8-169.1-131.7 127.4 -20.3 41.8 -49.5 40 43 A P S S+ 0 0 8 0, 0.0 35,-0.1 0, 0.0 30,-0.1 0.304 83.4 69.1 -93.0 10.8 -23.8 41.8 -47.8 41 44 A Y S S- 0 0 88 33,-0.1 4,-0.1 1,-0.1 29,-0.1 -0.004 117.5 -71.6-119.6 28.6 -22.9 44.3 -45.0 42 45 A D > - 0 0 39 -3,-0.4 3,-1.3 2,-0.1 33,-0.1 0.820 33.0-131.2 80.2 110.3 -22.5 47.7 -47.0 43 46 A K T 3 S+ 0 0 3 1,-0.3 3,-0.1 -4,-0.2 -1,-0.1 0.687 104.5 63.0 -60.8 -25.1 -19.5 48.3 -49.4 44 47 A F T 3 S+ 0 0 64 1,-0.2 2,-1.7 2,-0.1 -1,-0.3 0.832 86.6 77.4 -65.4 -35.1 -18.9 51.8 -47.8 45 48 A D < + 0 0 56 -3,-1.3 3,-0.4 1,-0.2 4,-0.4 -0.497 50.9 151.4 -84.3 74.5 -18.1 50.2 -44.4 46 49 A V >> + 0 0 7 -2,-1.7 4,-1.5 1,-0.2 3,-0.6 0.774 62.2 63.8 -76.2 -27.8 -14.5 48.9 -44.9 47 50 A F H 3> S+ 0 0 13 -3,-0.2 4,-0.6 1,-0.2 -1,-0.2 0.763 90.2 68.9 -69.5 -24.7 -13.2 49.2 -41.3 48 51 A A H 34 S+ 0 0 63 -3,-0.4 -1,-0.2 1,-0.2 -2,-0.1 0.801 116.3 15.9 -66.4 -35.0 -15.7 46.6 -40.0 49 52 A W H X4 S+ 0 0 23 -3,-0.6 3,-1.7 -4,-0.4 -1,-0.2 0.655 104.2 83.0-111.8 -24.2 -14.3 43.5 -41.7 50 53 A S H >X S+ 0 0 0 -4,-1.5 3,-1.9 1,-0.3 4,-0.6 0.763 80.7 65.5 -60.2 -32.4 -10.7 44.4 -42.8 51 54 A T T 3< S+ 0 0 51 -4,-0.6 -1,-0.3 1,-0.3 253,-0.1 0.628 100.2 53.8 -67.5 -13.9 -9.0 43.8 -39.4 52 55 A Q T <4 S+ 0 0 75 -3,-1.7 -1,-0.3 2,-0.1 -2,-0.2 0.262 121.5 25.6 -97.3 10.4 -9.8 40.1 -39.8 53 56 A S T <4 S- 0 0 11 -3,-1.9 2,-0.3 1,-0.2 -2,-0.1 0.505 106.2 -40.2-133.8 -87.4 -8.2 39.9 -43.3 54 57 A T < - 0 0 0 -4,-0.6 2,-1.4 253,-0.0 -1,-0.2 -0.981 41.1-107.0-155.3 157.5 -5.3 42.1 -44.8 55 58 A N > + 0 0 20 249,-0.4 3,-1.7 -2,-0.3 4,-0.2 -0.584 50.0 172.9 -82.9 70.9 -3.9 45.6 -45.2 56 59 A W T >> + 0 0 4 -2,-1.4 3,-1.0 1,-0.3 4,-1.0 0.549 57.9 79.7 -71.4 -11.3 -5.1 45.6 -48.9 57 60 A L H 3> S+ 0 0 22 1,-0.2 4,-1.6 2,-0.2 -1,-0.3 0.708 84.1 69.0 -65.1 -19.0 -4.3 49.2 -49.8 58 61 A E H <> S+ 0 0 68 -3,-1.7 4,-0.8 2,-0.2 -1,-0.2 0.822 93.5 55.4 -64.5 -35.2 -0.7 47.9 -50.2 59 62 A F H X4>S+ 0 0 2 -3,-1.0 5,-1.8 -4,-0.2 3,-0.7 0.935 107.0 49.8 -61.3 -47.2 -1.9 46.0 -53.3 60 63 A V H ><5S+ 0 0 1 -4,-1.0 3,-1.1 1,-0.2 -2,-0.2 0.866 107.3 52.9 -60.9 -41.2 -3.2 49.2 -54.9 61 64 A R H 3<5S+ 0 0 51 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.708 107.7 53.9 -66.8 -21.6 0.0 51.2 -54.3 62 65 A D T <<5S- 0 0 72 -4,-0.8 -1,-0.2 -3,-0.7 -2,-0.2 0.400 132.2 -85.3 -94.7 -1.3 1.9 48.4 -56.1 63 66 A G T < 5S+ 0 0 21 -3,-1.1 2,-0.3 1,-0.3 -3,-0.2 0.529 83.9 125.4 113.8 8.1 -0.2 48.5 -59.3 64 67 A Y < - 0 0 2 -5,-1.8 2,-0.3 -32,-0.1 -1,-0.3 -0.710 48.8-136.4 -93.7 147.4 -3.4 46.3 -58.8 65 68 A A E - 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