==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=6-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 16-MAR-02 1L7Q . COMPND 2 MOLECULE: COCAINE ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: RHODOCOCCUS SP. MB1; . AUTHOR J.M.TURNER,N.A.LARSEN,A.BASRAN,C.F.BARBAS III,N.C.BRUCE, . 571 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20536.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 396 69.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 45 7.9 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 100 17.5 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 2 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 3 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 . 58 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 65 11.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 97 17.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 3 2 2 0 0 0 1 1 0 1 1 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 6 2 1 1 0 1 1 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 2 1 4 1 1 2 1 1 0 0 1 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 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 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 73 0, 0.0 2,-0.2 0, 0.0 61,-0.1 0.000 360.0 360.0 360.0 170.6 -6.8 45.2 -21.0 2 5 A N + 0 0 124 25,-0.3 25,-3.1 59,-0.1 2,-0.3 -0.657 360.0 174.2-103.9 162.6 -9.7 47.7 -20.8 3 6 A Y E -A 26 0A 81 23,-0.3 2,-0.3 -2,-0.2 21,-0.0 -0.960 21.0-131.4-157.2 172.9 -10.7 49.9 -17.9 4 7 A S E -A 25 0A 55 21,-2.4 21,-2.1 -2,-0.3 2,-0.4 -0.885 13.4-141.5-129.0 161.6 -13.0 52.7 -16.7 5 8 A V E -A 24 0A 68 -2,-0.3 2,-0.5 19,-0.2 19,-0.2 -0.985 8.6-167.0-131.7 123.8 -12.5 55.9 -14.7 6 9 A A E -A 23 0A 25 17,-2.3 17,-2.9 -2,-0.4 3,-0.3 -0.941 16.7-147.4-110.1 125.9 -14.8 57.3 -12.1 7 10 A S E + 0 0 72 -2,-0.5 15,-0.2 15,-0.2 -2,-0.0 -0.713 64.1 2.0 -99.6 145.6 -14.1 60.9 -11.0 8 11 A N E + 0 0 66 -2,-0.3 2,-0.6 1,-0.2 14,-0.2 0.856 65.5 175.5 52.6 48.8 -14.6 62.5 -7.6 9 12 A V E -A 21 0A 42 12,-2.7 12,-1.9 -3,-0.3 2,-0.6 -0.734 30.2-132.0 -79.7 122.0 -15.8 59.6 -5.6 10 13 A M E -A 20 0A 49 -2,-0.6 10,-0.2 10,-0.2 67,-0.0 -0.706 19.9-163.1 -87.0 121.2 -16.0 61.1 -2.1 11 14 A V E -A 19 0A 0 8,-3.3 8,-2.8 -2,-0.6 2,-0.3 -0.889 15.6-133.3-105.4 119.9 -14.4 59.0 0.7 12 15 A P E -A 18 0A 71 0, 0.0 6,-0.2 0, 0.0 2,-0.1 -0.540 16.0-150.9 -76.6 131.1 -15.4 59.9 4.3 13 16 A M > - 0 0 9 4,-2.8 3,-1.9 -2,-0.3 77,-0.1 -0.381 37.2 -92.5 -89.1 173.7 -12.6 60.2 6.9 14 17 A R T 3 S+ 0 0 151 1,-0.3 -1,-0.1 75,-0.1 76,-0.0 0.770 126.6 51.5 -59.6 -27.6 -13.1 59.4 10.6 15 18 A D T 3 S- 0 0 90 2,-0.2 -1,-0.3 1,-0.0 3,-0.1 0.366 121.4-104.2 -92.4 5.6 -14.0 63.1 11.4 16 19 A G S < S+ 0 0 51 -3,-1.9 2,-0.2 1,-0.3 -2,-0.1 0.177 79.2 132.0 95.0 -19.3 -16.7 63.2 8.6 17 20 A V - 0 0 27 -5,-0.1 -4,-2.8 1,-0.1 2,-0.5 -0.480 50.7-137.8 -68.5 136.0 -14.6 65.2 6.2 18 21 A R E -A 12 0A 108 -6,-0.2 60,-2.8 -2,-0.2 2,-0.4 -0.851 11.0-156.5-104.4 130.7 -14.7 63.7 2.7 19 22 A L E -A 11 0A 0 -8,-2.8 -8,-3.3 -2,-0.5 2,-0.3 -0.813 19.6-124.8-101.7 141.9 -11.6 63.4 0.4 20 23 A A E +A 10 0A 0 -2,-0.4 50,-2.9 50,-0.3 2,-0.3 -0.680 30.3 178.2 -90.0 137.2 -12.0 63.1 -3.3 21 24 A V E -AB 9 69A 0 -12,-1.9 -12,-2.7 -2,-0.3 2,-0.4 -0.941 23.4-139.6-134.8 156.4 -10.6 60.2 -5.3 22 25 A D E - B 0 68A 1 46,-2.4 46,-2.0 -2,-0.3 2,-0.6 -0.954 21.1-145.9-113.5 135.4 -10.5 59.1 -8.9 23 26 A L E -AB 6 67A 5 -17,-2.9 -17,-2.3 -2,-0.4 2,-0.8 -0.912 13.5-171.5-110.6 118.2 -10.9 55.4 -9.6 24 27 A Y E +AB 5 66A 26 42,-3.0 42,-2.6 -2,-0.6 -19,-0.2 -0.891 22.0 178.4-104.4 100.7 -9.1 53.6 -12.5 25 28 A R E -A 4 0A 76 -21,-2.1 -21,-2.4 -2,-0.8 40,-0.2 -0.909 27.2-122.3-114.4 129.6 -10.6 50.2 -12.5 26 29 A P E -A 3 0A 17 0, 0.0 2,-2.0 0, 0.0 -23,-0.3 -0.309 28.6-113.8 -64.4 145.1 -9.9 47.3 -14.9 27 30 A D S S+ 0 0 107 -25,-3.1 2,-0.3 2,-0.0 -25,-0.3 -0.570 74.4 120.2 -80.4 78.5 -12.8 45.8 -16.8 28 31 A A - 0 0 67 -2,-2.0 2,-0.4 2,-0.1 4,-0.1 -0.910 65.5-106.3-138.3 164.3 -12.7 42.4 -15.2 29 32 A D S S+ 0 0 152 -2,-0.3 -2,-0.0 2,-0.1 74,-0.0 -0.752 81.9 16.5 -94.0 139.1 -14.9 40.2 -13.1 30 33 A G S S- 0 0 52 -2,-0.4 -2,-0.1 2,-0.0 75,-0.1 0.018 101.7 -46.2 87.5 162.3 -14.2 39.9 -9.4 31 34 A P - 0 0 73 0, 0.0 73,-0.3 0, 0.0 72,-0.1 -0.216 55.9-160.7 -65.1 156.7 -12.1 42.0 -7.0 32 35 A V E -c 104 0A 15 71,-2.8 73,-2.2 -4,-0.1 74,-0.3 -0.887 28.1 -86.9-136.4 164.3 -8.6 43.1 -8.0 33 36 A P E - 0 0 2 0, 0.0 32,-2.5 0, 0.0 2,-0.4 -0.418 47.9-144.6 -69.4 152.3 -5.4 44.3 -6.3 34 37 A V E -cd 108 65A 0 73,-2.8 75,-2.4 30,-0.2 2,-0.4 -0.948 13.1-158.0-126.9 144.1 -5.4 48.1 -5.7 35 38 A L E -cd 109 66A 0 30,-2.6 32,-3.0 -2,-0.4 2,-0.4 -0.968 14.9-156.1-119.2 133.6 -2.7 50.8 -5.8 36 39 A L E -cd 110 67A 0 73,-3.0 75,-1.1 -2,-0.4 2,-0.4 -0.896 10.9-172.5-116.3 141.7 -3.1 54.1 -4.0 37 40 A V E - d 0 68A 1 30,-2.6 32,-2.9 -2,-0.4 2,-0.7 -0.997 10.4-156.4-130.4 124.6 -1.6 57.5 -4.6 38 41 A R E - d 0 69A 0 -2,-0.4 81,-0.2 78,-0.3 32,-0.2 -0.908 23.0-177.1-105.8 112.3 -2.1 60.5 -2.2 39 42 A N E - d 0 70A 0 30,-2.9 32,-1.7 -2,-0.7 3,-0.4 -0.927 31.8-174.4-121.8 127.9 -1.6 63.7 -4.1 40 43 A P S S+ 0 0 4 0, 0.0 35,-0.1 0, 0.0 -1,-0.1 0.358 82.9 70.7 -94.4 5.0 -1.6 67.4 -3.0 41 44 A Y S S- 0 0 80 1,-0.1 4,-0.2 33,-0.1 7,-0.1 -0.083 121.0 -72.0-114.5 34.2 -1.2 68.6 -6.6 42 45 A D > - 0 0 34 -3,-0.4 3,-1.3 2,-0.1 -1,-0.1 0.856 33.1-133.3 77.2 106.6 -4.6 67.8 -8.0 43 46 A K T 3 S+ 0 0 0 -4,-0.3 -1,-0.1 1,-0.3 3,-0.1 0.781 106.6 61.9 -56.1 -28.3 -5.5 64.1 -8.7 44 47 A F T 3 S+ 0 0 101 1,-0.2 2,-1.9 2,-0.1 -1,-0.3 0.837 87.6 75.8 -67.6 -32.7 -6.8 65.2 -12.1 45 48 A D < + 0 0 76 -3,-1.3 4,-0.4 1,-0.2 3,-0.3 -0.493 53.7 151.9 -82.2 73.2 -3.3 66.4 -13.1 46 49 A V >> + 0 0 22 -2,-1.9 4,-2.1 1,-0.2 3,-0.7 0.813 64.7 60.5 -73.5 -31.2 -1.7 63.0 -13.7 47 50 A F H 3> S+ 0 0 170 -3,-0.3 4,-0.7 1,-0.2 -1,-0.2 0.773 91.3 70.6 -68.8 -25.2 0.8 64.2 -16.3 48 51 A A H 34 S+ 0 0 50 -3,-0.3 -1,-0.2 1,-0.2 -2,-0.2 0.806 119.1 11.4 -62.6 -32.6 2.5 66.6 -13.8 49 52 A W H X4 S+ 0 0 10 -3,-0.7 3,-1.9 -4,-0.4 -2,-0.2 0.654 107.6 81.3-119.0 -25.1 4.0 63.9 -11.7 50 53 A S H >X S+ 0 0 16 -4,-2.1 3,-2.0 1,-0.3 4,-0.5 0.802 84.8 62.8 -55.7 -34.1 3.7 60.6 -13.6 51 54 A T T 3< S+ 0 0 90 -4,-0.7 -1,-0.3 1,-0.3 253,-0.1 0.695 103.1 51.2 -66.9 -16.6 6.7 61.3 -15.9 52 55 A Q T <4 S+ 0 0 58 -3,-1.9 -1,-0.3 2,-0.1 -2,-0.2 0.245 123.9 27.2-100.6 12.5 8.9 61.2 -12.7 53 56 A S T <4 S- 0 0 2 -3,-2.0 2,-0.3 1,-0.2 -2,-0.1 0.466 109.2 -43.7-131.2 -87.8 7.4 57.9 -11.7 54 57 A T < - 0 0 1 -4,-0.5 2,-1.8 253,-0.1 -1,-0.2 -0.978 42.8-106.6-155.2 160.8 5.9 55.2 -13.9 55 58 A N > + 0 0 65 249,-0.5 3,-2.0 -2,-0.3 4,-0.3 -0.573 51.5 172.3 -89.2 69.2 3.7 54.6 -16.8 56 59 A W T >> + 0 0 7 -2,-1.8 4,-1.2 1,-0.3 3,-1.2 0.579 59.4 79.6 -61.1 -13.7 1.1 53.3 -14.3 57 60 A L H 3> S+ 0 0 59 1,-0.3 4,-2.5 2,-0.2 -1,-0.3 0.794 86.2 65.6 -64.5 -21.9 -1.8 53.0 -16.8 58 61 A E H <> S+ 0 0 25 -3,-2.0 4,-1.1 1,-0.2 -1,-0.3 0.840 95.8 55.5 -65.2 -32.9 0.1 49.8 -17.7 59 62 A F H <4>S+ 0 0 0 -3,-1.2 5,-2.7 -4,-0.3 -1,-0.2 0.918 109.3 45.8 -65.0 -43.2 -0.8 48.6 -14.1 60 63 A V H ><5S+ 0 0 0 -4,-1.2 3,-1.5 1,-0.2 -2,-0.2 0.893 111.0 51.6 -66.9 -40.8 -4.5 49.2 -14.8 61 64 A R H 3<5S+ 0 0 108 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.743 109.0 54.0 -67.8 -21.3 -4.3 47.5 -18.2 62 65 A D T 3<5S- 0 0 65 -4,-1.1 -1,-0.3 -5,-0.2 -2,-0.2 0.300 132.5 -84.8 -95.9 8.1 -2.7 44.6 -16.4 63 66 A G T < 5S+ 0 0 14 -3,-1.5 2,-0.3 1,-0.3 -3,-0.2 0.468 87.0 123.0 108.5 -0.8 -5.4 44.1 -13.9 64 67 A Y < - 0 0 0 -5,-2.7 2,-0.4 -6,-0.1 -1,-0.3 -0.702 52.7-136.4 -94.4 149.4 -4.7 46.5 -11.0 65 68 A A E - 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0 0 66 -3,-0.7 5,-0.1 -4,-0.5 -3,-0.0 -0.376 67.8-116.4 -69.4 144.7 15.0 89.1 3.7 203 206 A T S S+ 0 0 39 1,-0.2 340,-0.2 2,-0.1 2,-0.1 -0.997 96.9 38.6-136.0 139.2 15.5 89.6 7.4 204 207 A P S > S- 0 0 11 0, 0.0 3,-1.5 0, 0.0 -1,-0.2 0.494 78.5-161.1 -68.0 142.2 14.0 88.8 9.8 205 208 A L T 3 S+ 0 0 16 337,-0.4 336,-0.2 334,-0.3 335,-0.1 0.870 85.4 68.2 -61.7 -36.4 13.4 85.6 7.8 206 209 A A T 3 S+ 0 0 5 334,-3.0 2,-1.1 1,-0.1 -1,-0.3 0.656 80.1 90.0 -58.4 -17.7 10.4 84.8 10.1 207 210 A E < + 0 0 124 -3,-1.5 -1,-0.1 333,-0.3 -5,-0.0 -0.729 45.3 152.9 -89.4 100.6 8.6 87.8 8.5 208 211 A Q > + 0 0 25 -2,-1.1 4,-2.2 1,-0.1 5,-0.3 -0.773 14.3 176.5-128.4 83.4 6.7 86.4 5.5 209 212 A P H > S+ 0 0 112 0, 0.0 4,-0.5 0, 0.0 -1,-0.1 0.888 82.9 35.3 -53.9 -45.9 3.6 88.6 4.9 210 213 A L H >> S+ 0 0 13 2,-0.2 4,-2.5 3,-0.1 3,-1.1 0.991 126.1 34.2 -73.9 -68.7 2.6 86.7 1.7 211 214 A L H 3> S+ 0 0 0 1,-0.3 4,-2.8 2,-0.2 7,-0.3 0.866 116.4 57.6 -56.5 -39.1 3.5 83.1 2.4 212 215 A G H 3< S+ 0 0 21 -4,-2.2 -1,-0.3 1,-0.2 -2,-0.2 0.767 111.2 43.5 -63.9 -25.5 2.6 83.6 6.1 213 216 A R H << S+ 0 0 125 -3,-1.1 -2,-0.2 -4,-0.5 -1,-0.2 0.912 117.1 42.8 -84.2 -49.3 -0.9 84.6 5.1 214 217 A L H < S+ 0 0 22 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.816 136.0 13.2 -67.5 -32.9 -1.5 82.0 2.4 215 218 A I >< - 0 0 8 -4,-2.8 3,-2.5 -5,-0.3 4,-0.3 -0.592 62.4-174.7-149.6 82.8 0.0 79.2 4.5 216 219 A P T >> S+ 0 0 63 0, 0.0 4,-2.4 0, 0.0 3,-2.1 0.795 80.0 76.4 -43.6 -38.9 0.6 80.0 8.3 217 220 A W H 3>>S+ 0 0 19 1,-0.3 4,-2.0 2,-0.2 5,-1.7 0.802 79.0 72.7 -45.2 -36.1 2.3 76.6 8.7 218 221 A V H <4>S+ 0 0 0 -3,-2.5 5,-2.3 -7,-0.3 -1,-0.3 0.869 117.8 16.0 -50.7 -39.8 5.4 78.1 6.9 219 222 A I H <4>S+ 0 0 16 -3,-2.1 5,-2.5 -4,-0.3 -2,-0.2 0.857 123.5 56.9-100.2 -50.9 6.1 80.1 10.1 220 223 A D H <5S+ 0 0 97 -4,-2.4 -3,-0.2 3,-0.1 -2,-0.2 0.824 128.0 13.6 -52.8 -36.7 4.0 78.4 12.8 221 224 A Q T X5S+ 0 0 31 -4,-2.0 4,-0.5 -5,-0.3 -3,-0.2 0.845 133.2 31.7-106.1 -59.8 5.7 75.0 12.2 222 225 A V T >4> - 0 0 29 -2,-2.6 4,-2.5 -4,-0.1 3,-0.5 0.118 60.8 -68.7 -83.7-164.2 11.5 69.0 18.9 230 233 A E H 3> S+ 0 0 123 1,-0.2 4,-2.4 2,-0.2 5,-0.1 0.809 126.1 61.5 -60.2 -35.1 8.1 67.4 19.6 231 234 A S H 3> S+ 0 0 27 1,-0.2 4,-0.5 2,-0.2 -1,-0.2 0.903 112.7 38.1 -61.0 -39.2 6.3 69.2 16.8 232 235 A W H X> S+ 0 0 2 -3,-0.5 3,-1.1 -5,-0.2 4,-1.0 0.902 111.9 57.3 -76.5 -42.4 8.7 67.4 14.3 233 236 A Q H >< S+ 0 0 132 -4,-2.5 3,-0.7 1,-0.3 -2,-0.2 0.870 97.7 65.4 -54.6 -38.9 8.7 64.2 16.2 234 237 A S H 3< S+ 0 0 83 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.810 111.0 32.6 -55.4 -36.1 5.0 64.0 15.9 235 238 A I H << S+ 0 0 14 -3,-1.1 2,-0.3 -4,-0.5 -1,-0.2 0.456 93.4 108.2-103.4 -1.2 5.1 63.7 12.1 236 239 A S << - 0 0 18 -4,-1.0 -94,-0.2 -3,-0.7 4,-0.1 -0.576 39.9-179.4 -76.9 137.9 8.3 61.7 11.8 237 240 A L >> + 0 0 0 -96,-3.1 3,-1.9 -2,-0.3 4,-0.8 0.609 56.5 95.8-108.5 -19.9 7.9 58.0 10.8 238 241 A F H >> S+ 0 0 29 -97,-2.2 3,-1.5 1,-0.3 4,-0.6 0.818 80.4 52.4 -41.0 -53.7 11.5 56.9 10.9 239 242 A E H 34 S+ 0 0 164 1,-0.3 -1,-0.3 2,-0.2 3,-0.3 0.764 110.0 51.3 -59.8 -24.7 11.6 55.5 14.4 240 243 A R H X4 S+ 0 0 97 -3,-1.9 3,-0.9 1,-0.2 -1,-0.3 0.588 90.9 79.2 -87.3 -11.8 8.5 53.3 13.6 241 244 A L H X< S+ 0 0 0 -3,-1.5 3,-1.6 -4,-0.8 -1,-0.2 0.856 82.6 63.1 -64.2 -36.3 10.1 52.0 10.4 242 245 A G T 3< S+ 0 0 42 -4,-0.6 -1,-0.2 -3,-0.3 -2,-0.1 0.721 102.1 51.3 -62.6 -21.2 12.2 49.4 12.2 243 246 A G T < S+ 0 0 72 -3,-0.9 -1,-0.3 -4,-0.2 -2,-0.2 0.432 93.4 95.0 -96.1 0.2 9.1 47.7 13.5 244 247 A L < - 0 0 32 -3,-1.6 28,-0.1 -4,-0.2 -119,-0.1 -0.433 52.8-163.9 -88.8 165.7 7.4 47.3 10.2 245 248 A A + 0 0 72 -2,-0.1 29,-0.2 2,-0.1 -1,-0.1 -0.258 45.1 133.1-140.1 42.8 7.5 44.4 7.8 246 249 A T - 0 0 25 27,-0.1 -113,-0.1 -113,-0.0 27,-0.1 -0.881 58.0-121.5-105.0 121.9 6.3 46.1 4.7 247 250 A P - 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