==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=22-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 28-JAN-98 2BCE . COMPND 2 MOLECULE: CHOLESTEROL ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BOS TAURUS; . AUTHOR J.C.-H.CHEN,L.J.W.MIERCKE,J.KRUCINSKI,J.R.STARR,G.SAENZ, . 532 3 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 20938.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 343 64.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 46 8.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 35 6.6 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 3 0.6 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 0.6 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 6.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 60 11.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 137 25.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 1.7 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 4 1 1 2 1 0 1 2 1 1 1 0 2 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 1 2 1 3 1 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 . 0 1 3 2 0 0 0 1 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 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 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 1 A A 0 0 38 0, 0.0 2,-0.3 0, 0.0 92,-0.1 0.000 360.0 360.0 360.0 155.2 22.2 -8.5 62.0 2 2 A K - 0 0 110 92,-0.1 92,-0.1 89,-0.0 15,-0.1 -0.973 360.0-110.5-158.9 143.1 22.9 -10.7 59.0 3 3 A L - 0 0 27 -2,-0.3 3,-0.1 1,-0.1 12,-0.1 -0.382 28.2-161.4 -70.1 152.0 20.9 -13.0 56.8 4 4 A G - 0 0 52 1,-0.4 11,-0.5 -2,-0.1 2,-0.5 0.341 63.8 -19.4 -99.4-116.9 21.7 -16.7 57.2 5 5 A S S S- 0 0 51 9,-0.1 2,-0.4 7,-0.0 -1,-0.4 -0.786 73.2-146.5 -92.5 132.3 20.7 -18.9 54.3 6 6 A V E -A 13 0A 6 7,-2.6 7,-2.4 -2,-0.5 2,-0.5 -0.828 8.7-127.8-103.5 139.5 18.0 -17.3 52.2 7 7 A Y E +A 12 0A 138 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.747 31.3 175.0 -89.1 128.3 15.2 -19.3 50.6 8 8 A T E > -A 11 0A 1 3,-1.7 3,-1.9 -2,-0.5 163,-0.1 -0.805 49.6 -90.4-121.8 168.6 14.7 -18.6 46.9 9 9 A E T 3 S+ 0 0 71 1,-0.3 3,-0.1 -2,-0.3 41,-0.1 0.758 127.7 41.4 -53.6 -29.0 12.4 -20.4 44.4 10 10 A G T 3 S- 0 0 10 1,-0.4 41,-3.0 24,-0.1 -1,-0.3 0.478 127.2 -77.4 -98.2 -3.4 15.0 -23.0 43.5 11 11 A G E < -A 8 0A 4 -3,-1.9 -3,-1.7 39,-0.2 -1,-0.4 -0.833 68.8 -26.9 138.0-175.3 16.3 -23.5 47.1 12 12 A F E -Ab 7 54A 92 41,-0.9 43,-2.9 39,-0.3 2,-0.3 -0.428 47.1-167.9 -77.9 145.3 18.5 -22.1 49.8 13 13 A V E -Ab 6 55A 0 -7,-2.4 -7,-2.6 41,-0.2 2,-0.4 -0.949 2.7-165.1-130.4 149.3 21.5 -19.8 49.1 14 14 A E E + b 0 56A 75 41,-2.2 43,-3.0 -2,-0.3 -9,-0.1 -1.000 12.5 166.7-137.5 135.3 24.2 -18.6 51.4 15 15 A G - 0 0 11 -11,-0.5 2,-0.3 -2,-0.4 15,-0.2 -0.111 37.2 -82.0-119.0-142.5 26.7 -15.8 50.9 16 16 A V E -C 29 0B 63 13,-2.4 13,-3.2 41,-0.2 2,-0.5 -0.913 26.2-134.7-130.6 157.6 29.1 -13.9 53.2 17 17 A N E -C 28 0B 43 -2,-0.3 2,-0.6 11,-0.2 11,-0.2 -0.970 13.3-159.3-118.1 123.7 28.6 -11.1 55.6 18 18 A K E -C 27 0B 104 9,-2.7 9,-1.8 -2,-0.5 2,-0.3 -0.915 17.9-133.0-104.6 117.0 31.1 -8.2 55.6 19 19 A K E -C 26 0B 159 -2,-0.6 7,-0.3 7,-0.2 3,-0.1 -0.551 22.2-176.3 -69.5 130.1 31.2 -6.2 58.8 20 20 A L - 0 0 63 5,-3.0 2,-0.3 -2,-0.3 6,-0.2 0.603 57.5 -8.7-103.8 -17.2 31.1 -2.5 58.0 21 21 A S > - 0 0 44 4,-1.3 3,-0.9 1,-0.1 -1,-0.2 -0.982 64.9-100.3-167.5 174.5 31.5 -0.8 61.4 22 22 A L T 3 S+ 0 0 173 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.0 0.711 110.0 77.8 -78.2 -20.4 31.6 -1.2 65.2 23 23 A F T 3 S- 0 0 156 1,-0.1 -1,-0.2 -3,-0.0 68,-0.1 0.563 121.0-103.8 -63.9 -9.9 28.0 -0.0 65.3 24 24 A G S < S+ 0 0 31 -3,-0.9 -2,-0.1 1,-0.3 -1,-0.1 0.474 73.6 148.2 97.4 3.8 27.2 -3.5 64.1 25 25 A D + 0 0 61 -6,-0.1 -5,-3.0 63,-0.0 -4,-1.3 -0.402 14.9 154.0 -71.9 148.5 26.5 -2.5 60.5 26 26 A S E -CD 19 89B 6 63,-2.4 63,-3.7 -7,-0.3 2,-0.4 -0.898 36.7-120.8-157.5-176.7 27.3 -5.0 57.7 27 27 A V E -CD 18 88B 0 -9,-1.8 -9,-2.7 61,-0.3 2,-0.6 -0.990 17.4-140.0-143.4 124.3 26.5 -6.0 54.1 28 28 A D E -CD 17 87B 2 59,-3.0 59,-2.4 -2,-0.4 2,-0.5 -0.806 22.5-162.0 -84.6 124.0 25.3 -9.4 53.1 29 29 A I E -CD 16 86B 12 -13,-3.2 -13,-2.4 -2,-0.6 2,-0.4 -0.951 12.3-180.0-116.6 120.2 26.9 -10.4 49.8 30 30 A F E + D 0 85B 3 55,-2.9 55,-2.9 -2,-0.5 2,-0.4 -0.976 7.0 179.7-117.2 129.0 25.6 -13.2 47.6 31 31 A K E +eD 58 84B 48 26,-2.5 28,-0.9 -2,-0.4 53,-0.2 -0.997 57.3 21.3-133.6 134.6 27.4 -14.0 44.3 32 32 A G E + 0 0 4 51,-0.6 52,-0.2 -2,-0.4 -1,-0.1 0.865 65.8 158.4 84.1 37.3 26.6 -16.6 41.7 33 33 A I E - D 0 83B 0 50,-2.5 50,-2.7 -3,-0.1 -1,-0.2 -0.838 40.0-128.4 -93.3 123.3 22.9 -17.3 42.2 34 34 A P E - D 0 82B 4 0, 0.0 48,-0.2 0, 0.0 -24,-0.1 -0.480 25.0-177.6 -73.3 135.3 21.3 -18.8 39.1 35 35 A F S S+ 0 0 4 46,-1.6 2,-0.3 1,-0.2 47,-0.1 0.363 74.1 15.3-108.8 2.5 18.2 -17.1 37.9 36 36 A A S S- 0 0 3 45,-0.8 11,-0.3 11,-0.2 -1,-0.2 -0.976 90.9 -87.1-164.2 161.1 17.7 -19.5 35.1 37 37 A A S S- 0 0 21 9,-3.1 9,-0.4 -2,-0.3 11,-0.1 -0.466 71.0 -76.2 -69.5 151.4 18.9 -22.9 33.9 38 38 A A - 0 0 54 1,-0.1 -1,-0.2 -2,-0.1 41,-0.1 -0.336 67.6-111.6 -50.0 121.8 22.1 -22.6 31.8 39 39 A P - 0 0 17 0, 0.0 2,-0.4 0, 0.0 -1,-0.1 -0.264 16.8-126.2 -65.2 143.4 20.6 -21.3 28.5 40 40 A K > - 0 0 150 4,-0.3 3,-1.8 1,-0.1 213,-0.0 -0.745 49.9 -84.2 -85.0 138.3 20.5 -23.3 25.3 41 41 A A T 3 S- 0 0 21 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 -0.168 108.5 -4.9 -48.4 126.5 22.1 -21.4 22.5 42 42 A L T 3 S+ 0 0 1 100,-0.5 2,-0.3 1,-0.2 -1,-0.3 0.769 107.1 114.2 57.4 33.2 19.6 -19.0 20.9 43 43 A E S < S- 0 0 87 -3,-1.8 -1,-0.2 109,-0.1 3,-0.1 -0.939 75.3 -94.9-128.3 151.7 16.7 -20.1 23.0 44 44 A K - 0 0 99 -2,-0.3 -4,-0.3 1,-0.1 112,-0.1 -0.226 51.9 -99.4 -60.2 152.1 14.7 -18.2 25.6 45 45 A P - 0 0 16 0, 0.0 2,-0.3 0, 0.0 -1,-0.1 -0.368 37.0-155.7 -73.2 158.4 15.9 -18.8 29.2 46 46 A E - 0 0 135 -9,-0.4 -9,-3.1 -3,-0.1 -11,-0.0 -0.940 30.4 -80.7-131.3 159.5 14.1 -21.2 31.5 47 47 A R - 0 0 173 -2,-0.3 -11,-0.2 -11,-0.3 -12,-0.1 -0.177 50.1-110.4 -58.9 144.6 13.8 -21.5 35.3 48 48 A H - 0 0 67 -12,-0.1 -11,-0.1 -14,-0.1 -1,-0.1 -0.536 38.6-102.4 -77.5 142.8 16.7 -23.2 37.0 49 49 A P - 0 0 83 0, 0.0 -1,-0.1 0, 0.0 -39,-0.1 -0.343 43.8 -96.6 -62.8 152.6 15.9 -26.7 38.4 50 50 A G - 0 0 64 -3,-0.1 2,-0.3 -41,-0.1 -39,-0.2 -0.318 40.7-155.4 -67.7 153.6 15.4 -26.9 42.2 51 51 A W - 0 0 53 -41,-3.0 -39,-0.3 2,-0.1 2,-0.1 -0.964 9.6-128.0-132.8 151.5 18.3 -27.9 44.3 52 52 A Q S S+ 0 0 184 -2,-0.3 -42,-0.0 -41,-0.1 0, 0.0 -0.447 71.6 8.3 -87.8 168.9 18.7 -29.5 47.8 53 53 A G S S- 0 0 49 -2,-0.1 -41,-0.9 1,-0.1 2,-0.5 -0.150 107.1 -37.0 63.3-152.8 20.8 -28.1 50.5 54 54 A T E -b 12 0A 70 -43,-0.1 2,-0.3 -41,-0.0 -41,-0.2 -0.930 47.2-138.3-119.2 118.0 22.4 -24.7 50.4 55 55 A L E -b 13 0A 36 -43,-2.9 -41,-2.2 -2,-0.5 2,-1.1 -0.526 23.0-132.0 -70.6 122.5 23.9 -23.2 47.3 56 56 A K E -b 14 0A 72 -2,-0.3 2,-0.9 -43,-0.2 3,-0.2 -0.741 25.3-175.7 -81.9 100.6 27.2 -21.6 48.3 57 57 A A + 0 0 1 -43,-3.0 -26,-2.5 -2,-1.1 -41,-0.2 -0.508 37.4 127.2 -95.7 64.2 26.9 -18.1 46.6 58 58 A K B +e 31 0B 104 -2,-0.9 2,-0.3 -28,-0.2 -1,-0.2 0.331 61.0 31.8-107.0 7.2 30.4 -16.9 47.6 59 59 A S S S- 0 0 75 -28,-0.9 2,-0.1 -3,-0.2 -1,-0.1 -0.992 84.1 -88.5-162.8 153.0 32.0 -15.8 44.4 60 60 A F - 0 0 40 -2,-0.3 2,-0.2 -29,-0.1 3,-0.1 -0.402 39.3-139.2 -63.9 135.7 31.3 -14.3 41.0 61 61 A K - 0 0 99 1,-0.1 -29,-0.1 -2,-0.1 21,-0.1 -0.552 37.3 -80.5 -89.6 160.6 30.4 -16.8 38.2 62 62 A K - 0 0 138 -2,-0.2 20,-0.1 17,-0.2 -1,-0.1 -0.292 48.0-127.1 -60.3 143.5 31.8 -16.3 34.7 63 63 A R - 0 0 32 1,-0.2 14,-2.1 -3,-0.1 3,-0.1 -0.285 40.3 -73.2 -83.0 176.9 29.9 -13.8 32.6 64 64 A a - 0 0 7 73,-0.3 14,-0.2 12,-0.3 -1,-0.2 -0.197 67.3 -69.3 -70.3 165.4 28.5 -14.6 29.2 65 65 A L S S+ 0 0 4 12,-0.2 74,-0.4 11,-0.2 2,-0.3 -0.312 70.1 139.3 -58.0 132.1 30.7 -15.0 26.1 66 66 A Q E -N 75 0C 8 9,-1.9 9,-2.4 -3,-0.1 2,-0.3 -0.919 33.8-137.3-159.1 176.8 32.3 -11.8 24.8 67 67 A A E -No 74 109C 4 41,-2.5 43,-1.6 -2,-0.3 7,-0.1 -0.944 16.4-115.2-143.4 162.6 35.6 -10.6 23.4 68 68 A T E > - o 0 110C 31 5,-0.6 3,-1.0 -2,-0.3 43,-0.2 -0.284 46.9 -89.2 -87.9-179.6 37.9 -7.6 23.7 69 69 A L T 3 S+ 0 0 43 41,-1.2 199,-0.2 1,-0.3 197,-0.2 0.765 127.9 60.4 -62.9 -25.9 38.7 -5.1 20.9 70 70 A T T 3 S- 0 0 94 3,-0.1 -1,-0.3 1,-0.0 41,-0.0 0.782 90.3-158.4 -70.8 -28.1 41.6 -7.3 19.7 71 71 A Q < + 0 0 37 -3,-1.0 3,-0.1 2,-0.1 -2,-0.1 0.818 50.7 122.9 53.0 40.7 39.0 -10.0 19.1 72 72 A D S S+ 0 0 109 1,-0.3 2,-0.3 2,-0.0 -1,-0.1 0.721 74.0 15.5 -99.1 -26.9 41.5 -12.9 19.3 73 73 A S S S- 0 0 44 -5,-0.0 -5,-0.6 189,-0.0 -1,-0.3 -0.967 74.3-116.5-145.5 157.9 39.9 -15.0 22.1 74 74 A T E -N 67 0C 27 -2,-0.3 2,-0.3 -7,-0.1 -7,-0.2 -0.464 20.0-153.4 -92.6 164.4 36.6 -15.2 23.9 75 75 A Y E +N 66 0C 102 -9,-2.4 -9,-1.9 -2,-0.1 2,-0.2 -0.982 55.6 20.9-136.6 145.9 35.9 -14.5 27.6 76 76 A G S S- 0 0 19 -2,-0.3 2,-0.3 -11,-0.2 -12,-0.3 -0.612 77.4 -97.8 99.6-156.1 33.2 -15.9 29.8 77 77 A N - 0 0 53 -14,-2.1 -12,-0.2 -2,-0.2 -2,-0.0 -0.967 20.0-114.4-165.1 153.0 31.1 -19.0 29.3 78 78 A E S S+ 0 0 63 -2,-0.3 2,-1.4 -14,-0.2 3,-0.2 0.758 108.3 72.8 -62.7 -32.5 27.6 -19.9 27.9 79 79 A D + 0 0 66 1,-0.2 -17,-0.2 -41,-0.1 -1,-0.2 -0.775 67.0 117.6 -84.1 91.7 26.7 -21.0 31.4 80 80 A a + 0 0 0 -2,-1.4 2,-2.3 -19,-0.1 56,-0.3 0.374 16.8 121.2-143.3 0.3 26.4 -17.5 32.7 81 81 A L + 0 0 1 -3,-0.2 -46,-1.6 -18,-0.1 -45,-0.8 -0.464 45.8 127.1 -76.9 76.5 22.9 -16.7 33.9 82 82 A Y E -D 34 0B 28 -2,-2.3 54,-1.9 -48,-0.2 2,-0.3 -0.914 41.3-154.0-129.5 154.0 23.8 -15.8 37.5 83 83 A L E -DF 33 135B 0 -50,-2.7 -50,-2.5 -2,-0.3 -51,-0.6 -0.832 3.5-145.8-128.6 164.3 23.1 -12.8 39.7 84 84 A N E -DF 31 134B 3 50,-3.3 50,-1.8 -2,-0.3 2,-0.4 -0.964 10.9-159.1-131.4 147.8 24.7 -11.2 42.7 85 85 A I E -DF 30 133B 0 -55,-2.9 -55,-2.9 -2,-0.3 2,-0.4 -0.980 10.2-167.7-135.6 139.9 23.1 -9.4 45.6 86 86 A W E -DF 29 132B 1 46,-1.8 46,-1.7 -2,-0.4 -57,-0.2 -0.999 9.9-175.5-123.3 124.4 24.3 -6.8 48.2 87 87 A V E -D 28 0B 0 -59,-2.4 -59,-3.0 -2,-0.4 2,-0.2 -0.957 19.1-141.0-125.2 109.6 22.0 -6.2 51.2 88 88 A P E -D 27 0B 7 0, 0.0 2,-0.4 0, 0.0 -61,-0.3 -0.506 24.5-156.8 -69.5 136.0 23.1 -3.5 53.6 89 89 A Q E -D 26 0B 6 -63,-3.7 -63,-2.4 -2,-0.2 5,-0.1 -0.950 9.8-156.7-122.5 143.1 22.4 -4.6 57.2 90 90 A G - 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0 0 6 81,-0.4 2,-0.3 -2,-0.3 83,-0.1 -0.690 24.7-175.2 163.9 142.3 26.9 -5.9 29.5 107 107 A G - 0 0 0 -2,-0.2 427,-0.2 32,-0.1 426,-0.2 -0.961 36.3-118.1-148.5 166.4 28.3 -5.8 26.0 108 108 A A S S+ 0 0 5 424,-0.5 -41,-2.5 -2,-0.3 2,-0.4 0.801 99.0 48.2 -77.0 -26.4 29.9 -7.9 23.3 109 109 A F E -oP 67 532C 2 423,-2.2 423,-2.9 -43,-0.2 2,-0.4 -0.951 64.8-164.8-125.4 131.8 33.1 -5.9 23.4 110 110 A L E -oP 68 531C 36 -43,-1.6 -41,-1.2 -2,-0.4 2,-0.4 -0.859 1.6-164.8-113.6 142.9 35.3 -4.8 26.2 111 111 A M E P 0 530C 27 419,-3.0 419,-2.1 -2,-0.4 -2,-0.0 -0.966 360.0 360.0-131.8 118.5 38.1 -2.2 26.2 112 112 A G 0 0 113 -2,-0.4 -43,-0.1 417,-0.2 -2,-0.0 -0.956 360.0 360.0 179.7 360.0 40.7 -1.8 28.9 113 ! 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 114 120 A L > 0 0 171 0, 0.0 3,-1.1 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 140.4 39.3 -7.2 38.3 115 121 A S T 3 + 0 0 72 1,-0.3 3,-0.4 2,-0.1 0, 0.0 0.675 360.0 63.1 -68.5 -21.7 36.8 -7.9 35.5 116 122 A N T > + 0 0 22 1,-0.2 3,-1.6 2,-0.1 4,-0.4 0.065 66.8 120.7 -93.6 28.0 33.8 -7.7 37.9 117 123 A Y G X S+ 0 0 63 -3,-1.1 3,-0.7 1,-0.3 -1,-0.2 0.909 80.1 37.6 -53.3 -49.4 34.6 -4.0 38.6 118 124 A L G 3 S+ 0 0 12 -3,-0.4 -1,-0.3 1,-0.2 -2,-0.1 0.101 109.1 63.9 -95.9 21.7 31.2 -2.9 37.4 119 125 A Y G < S+ 0 0 11 -3,-1.6 2,-0.7 15,-0.1 -1,-0.2 0.302 76.9 97.8-121.8 2.4 29.3 -5.8 38.8 120 126 A D < - 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