==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-APR-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-NOV-08 2W46 . COMPND 2 MOLECULE: ESTERASE D; . SOURCE 2 ORGANISM_SCIENTIFIC: CELLVIBRIO JAPONICUS; . AUTHOR C.MONTAINER,A.LAMMERTS VAN BUEREN,C.DUMON,J.E.FLINT, . 273 4 2 0 2 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 11541.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 188 68.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 120 44.0 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.4 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 . 0 0.0 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 . 1 0.4 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 . 42 15.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 15 5.5 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+4), 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 . 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 0 0 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 . 2 0 6 4 2 0 2 2 0 2 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 0 0 0 4 0 0 0 0 0 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 8 A S 0 0 131 0, 0.0 132,-0.5 0, 0.0 129,-0.1 0.000 360.0 360.0 360.0 43.5 10.3 29.4 15.3 2 9 A A - 0 0 57 127,-0.1 2,-0.5 130,-0.1 127,-0.2 -0.139 360.0-130.8 -53.4 153.5 11.3 26.1 17.1 3 10 A L E -A 128 0A 29 125,-2.6 125,-1.9 131,-0.1 2,-0.6 -0.975 16.2-160.1-112.0 123.3 13.2 23.5 15.1 4 11 A L E -A 127 0A 99 -2,-0.5 2,-0.6 123,-0.2 123,-0.2 -0.910 8.0-160.0-108.1 110.9 11.8 19.9 15.3 5 12 A L E +A 126 0A 4 121,-3.7 121,-2.0 -2,-0.6 2,-0.3 -0.847 13.1 178.2-102.0 123.3 14.4 17.3 14.4 6 13 A Q E > -A 125 0A 22 -2,-0.6 3,-1.1 4,-0.2 6,-0.1 -0.786 38.4 -89.1-112.5 154.0 13.2 13.9 13.3 7 14 A E T 3 S+ 0 0 3 117,-0.5 22,-0.4 -2,-0.3 23,-0.1 -0.264 113.5 25.4 -43.9 145.0 15.0 10.7 12.2 8 15 A A T 3 S+ 0 0 77 1,-0.2 2,-0.3 20,-0.1 -1,-0.2 0.735 105.6 98.2 64.2 23.5 15.5 10.7 8.4 9 16 A Q S X S- 0 0 132 -3,-1.1 3,-1.9 1,-0.0 -1,-0.2 -0.929 87.6 -69.9-136.0 161.8 15.3 14.5 8.1 10 17 A A T 3 S+ 0 0 75 -2,-0.3 -4,-0.2 1,-0.3 3,-0.1 -0.212 118.5 30.4 -53.5 133.6 18.0 17.2 7.8 11 18 A G T 3 S+ 0 0 6 1,-0.3 34,-2.1 125,-0.2 2,-0.6 0.325 86.6 113.8 98.9 -7.4 19.9 17.7 11.0 12 19 A F E < +F 44 0B 38 -3,-1.9 -1,-0.3 32,-0.2 32,-0.2 -0.892 38.8 171.8 -94.0 120.4 19.6 14.1 12.2 13 20 A a E - 0 0 37 30,-2.7 2,-0.3 -2,-0.6 31,-0.2 0.806 45.0 -21.7-101.8 -37.5 23.2 12.7 12.1 14 21 A R E -F 43 0B 95 29,-1.4 29,-2.4 2,-0.0 2,-0.4 -0.952 33.9-158.0-170.7 147.3 23.5 9.2 13.6 15 22 A V E -F 42 0B 25 -2,-0.3 2,-1.2 27,-0.2 27,-0.2 -0.990 21.8-140.3-130.1 137.8 22.1 6.6 15.9 16 23 A D S S+ 0 0 47 25,-2.5 19,-2.6 -2,-0.4 2,-0.3 -0.837 93.7 20.6 -87.0 92.5 24.3 3.8 17.4 17 24 A G E S-B 34 0A 28 -2,-1.2 2,-0.3 17,-0.3 17,-0.2 -0.987 108.4 -53.6 143.2-135.8 21.5 1.3 16.9 18 25 A T E -B 33 0A 72 15,-2.4 15,-3.2 -2,-0.3 2,-0.6 -0.871 32.3-115.2-138.6 164.8 18.6 1.5 14.5 19 26 A I E -B 32 0A 72 -2,-0.3 13,-0.2 13,-0.2 2,-0.2 -0.959 46.8-179.3-100.7 120.3 15.6 3.6 13.5 20 27 A D E -B 31 0A 36 11,-2.6 11,-1.6 -2,-0.6 0, 0.0 -0.647 31.6-175.0-122.4 166.5 12.5 1.6 14.4 21 28 A N + 0 0 108 -2,-0.2 5,-0.1 9,-0.2 11,-0.0 0.130 52.4 110.9-148.6 22.4 8.7 2.1 14.1 22 29 A N + 0 0 106 2,-0.1 2,-0.4 0, 0.0 8,-0.0 0.257 66.2 66.2 -97.8 7.6 7.3 -1.0 15.9 23 30 A H S > S- 0 0 51 68,-0.1 3,-0.6 69,-0.0 69,-0.1 -0.999 86.1-119.7-124.2 133.9 5.8 0.8 19.0 24 31 A T T 3 S+ 0 0 103 -2,-0.4 -2,-0.1 1,-0.2 -3,-0.0 -0.172 82.5 50.2 -68.2 160.8 2.9 3.2 18.5 25 32 A G T 3 S+ 0 0 36 1,-0.3 -1,-0.2 68,-0.0 69,-0.1 0.363 70.5 125.0 98.6 -1.1 2.9 7.0 19.4 26 33 A F < - 0 0 57 -3,-0.6 2,-0.3 -5,-0.1 -1,-0.3 -0.233 51.6-130.8 -75.5 176.1 6.1 8.3 17.8 27 34 A T S > S+ 0 0 55 3,-0.5 3,-0.7 97,-0.1 2,-0.1 -0.847 70.4 18.4-125.2 163.5 6.1 11.3 15.3 28 35 A G T 3 S- 0 0 55 -2,-0.3 -20,-0.1 1,-0.2 97,-0.0 -0.457 122.0 -44.6 68.9-153.0 7.8 11.4 11.9 29 36 A S T 3 S- 0 0 69 -22,-0.4 2,-0.3 -2,-0.1 -1,-0.2 0.530 111.7 -41.5 -92.6 -6.8 8.7 8.1 10.4 30 37 A G < - 0 0 0 -3,-0.7 -3,-0.5 94,-0.2 2,-0.3 -0.856 56.8 -93.5-176.9-151.3 10.2 6.4 13.5 31 38 A F E -B 20 0A 0 -11,-1.6 -11,-2.6 -2,-0.3 2,-0.5 -0.959 37.7-101.0-153.1 157.1 12.3 6.7 16.6 32 39 A A E -BC 19 123A 0 91,-3.0 91,-2.8 -2,-0.3 2,-0.5 -0.732 29.0-167.8 -85.8 131.2 15.9 6.0 17.4 33 40 A N E -B 18 0A 47 -15,-3.2 -15,-2.4 -2,-0.5 89,-0.1 -0.950 16.9-149.1-117.8 101.8 16.5 2.7 19.3 34 41 A T E -B 17 0A 3 -2,-0.5 -17,-0.3 87,-0.3 8,-0.1 -0.317 22.5 -97.1 -69.7 153.3 20.1 2.6 20.6 35 42 A N - 0 0 91 -19,-2.6 2,-1.6 6,-0.1 85,-0.3 -0.312 45.6-104.3 -47.4 150.8 22.3 -0.4 21.1 36 43 A N S S+ 0 0 115 83,-0.1 2,-0.3 -3,-0.1 83,-0.2 -0.610 86.7 104.9 -83.4 81.7 22.2 -1.6 24.8 37 44 A A S > S- 0 0 41 -2,-1.6 3,-1.6 79,-0.2 77,-0.3 -0.978 77.8-103.7-159.6 137.6 25.6 -0.2 25.6 38 45 A Q T 3 S+ 0 0 132 -2,-0.3 77,-0.2 1,-0.2 79,-0.1 -0.401 108.9 30.8 -66.8 150.6 26.8 2.8 27.6 39 46 A G T 3 S+ 0 0 42 75,-3.0 -1,-0.2 1,-0.3 2,-0.1 0.222 81.1 142.0 82.3 -15.4 28.0 5.6 25.2 40 47 A A < - 0 0 7 -3,-1.6 74,-2.1 -5,-0.1 -1,-0.3 -0.439 37.5-163.2 -59.1 132.6 25.5 4.6 22.5 41 48 A A E - G 0 113B 0 72,-0.2 -25,-2.5 -2,-0.1 2,-0.4 -0.713 37.6-150.5-126.8 161.0 24.3 7.8 21.0 42 49 A V E -FG 15 112B 0 70,-2.2 70,-3.1 -2,-0.2 2,-0.4 -0.979 32.4-165.3-119.7 136.6 21.8 9.8 19.0 43 50 A V E +FG 14 111B 6 -29,-2.4 -30,-2.7 -2,-0.4 -29,-1.4 -0.983 12.8 173.5-133.3 134.0 23.4 12.8 17.3 44 51 A W E -FG 12 110B 2 66,-2.5 66,-2.5 -2,-0.4 2,-0.4 -0.839 20.2-137.5-129.4 171.1 21.9 15.9 15.6 45 52 A A E - G 0 109B 0 -34,-2.1 91,-2.5 -2,-0.3 2,-0.4 -0.999 16.8-175.3-136.8 135.4 23.3 19.1 14.2 46 53 A I E -HG 135 108B 0 62,-2.3 62,-1.6 -2,-0.4 2,-0.5 -0.991 15.2-149.4-131.0 133.2 21.9 22.6 14.6 47 54 A D E -HG 134 107B 48 87,-3.2 87,-2.1 -2,-0.4 2,-0.4 -0.903 15.9-165.8 -99.4 127.1 23.0 25.9 13.1 48 55 A A E -HG 133 106B 1 58,-2.1 58,-3.6 -2,-0.5 85,-0.2 -0.950 18.1-150.9-112.4 131.1 22.4 28.9 15.3 49 56 A T S S+ 0 0 47 83,-2.2 2,-0.3 -2,-0.4 56,-0.1 0.739 86.9 19.7 -73.2 -22.7 22.6 32.4 13.8 50 57 A S S S- 0 0 68 82,-0.3 -1,-0.2 54,-0.1 53,-0.1 -0.988 85.9-109.5-140.5 150.3 23.6 33.8 17.3 51 58 A S + 0 0 82 -2,-0.3 2,-0.3 54,-0.1 53,-0.2 -0.425 63.5 112.8 -70.5 156.1 25.1 32.2 20.4 52 59 A G E -D 103 0A 27 51,-2.2 51,-2.4 -2,-0.1 2,-0.2 -0.840 66.5 -52.6 154.7 167.3 22.6 32.1 23.3 53 60 A R E -D 102 0A 118 -2,-0.3 2,-0.3 49,-0.2 49,-0.2 -0.470 48.4-174.7 -73.3 137.7 20.4 29.9 25.6 54 61 A R E -D 101 0A 7 47,-2.9 47,-2.5 -2,-0.2 2,-0.6 -0.930 22.3-132.6-124.3 153.7 18.1 27.4 24.0 55 62 A T E -DE 100 129A 51 74,-2.3 74,-1.8 -2,-0.3 2,-0.4 -0.940 22.7-159.2-103.1 122.4 15.6 25.0 25.5 56 63 A L E -DE 99 128A 0 43,-3.1 43,-2.1 -2,-0.6 2,-0.5 -0.866 4.2-165.2-101.4 134.4 15.9 21.4 24.2 57 64 A T E -DE 98 127A 39 70,-2.5 70,-2.6 -2,-0.4 2,-0.6 -0.981 1.0-165.9-122.0 123.8 13.0 19.1 24.4 58 65 A I E -DE 97 126A 0 39,-3.1 39,-1.9 -2,-0.5 2,-0.4 -0.927 7.3-154.4-111.4 119.1 13.6 15.4 23.9 59 66 A R E +DE 96 125A 70 66,-1.8 65,-2.4 -2,-0.6 66,-1.0 -0.788 30.5 160.7 -93.9 133.4 10.5 13.2 23.4 60 67 A Y E -DE 95 123A 11 35,-3.0 35,-2.6 -2,-0.4 2,-0.4 -0.966 36.0-140.4-151.4 156.6 11.2 9.6 24.5 61 68 A A E -DE 94 122A 0 61,-2.1 61,-2.1 -2,-0.3 2,-0.3 -0.989 13.2-176.8-121.6 139.3 9.7 6.2 25.5 62 69 A N + 0 0 0 31,-0.5 26,-2.2 28,-0.5 27,-1.0 -0.791 8.8 170.7-134.9 91.1 11.1 4.1 28.3 63 70 A G + 0 0 24 -2,-0.3 28,-0.2 24,-0.2 2,-0.2 0.408 56.7 86.5 -83.0 3.5 9.3 0.8 28.7 64 71 A G S S- 0 0 17 2,-0.2 25,-0.4 26,-0.1 24,-0.2 -0.483 83.7-120.5 -94.2 172.8 11.8 -0.6 31.1 65 72 A T S S+ 0 0 134 -2,-0.2 22,-0.5 22,-0.1 -1,-0.1 0.898 86.5 75.7 -82.2 -35.6 11.8 -0.1 34.8 66 73 A A S S- 0 0 37 20,-0.1 -2,-0.2 1,-0.1 210,-0.1 -0.372 87.6-106.8 -78.7 148.7 15.2 1.6 35.2 67 74 A N - 0 0 25 208,-0.7 208,-0.1 19,-0.1 -1,-0.1 -0.430 22.8-157.3 -55.7 148.9 16.0 5.2 34.3 68 75 A R - 0 0 18 17,-2.5 -1,-0.1 -4,-0.1 -2,-0.0 -0.565 21.7-169.3-127.5 65.8 18.1 5.3 31.2 69 76 A N - 0 0 11 51,-0.1 46,-2.1 45,-0.1 47,-0.4 -0.129 6.1-143.0 -62.2 154.4 19.7 8.8 31.8 70 77 A G E -IJ 83 114B 1 13,-2.8 13,-2.5 44,-0.2 2,-0.5 -0.766 10.6-134.6-120.3 155.0 21.7 10.4 29.1 71 78 A S E -IJ 82 113B 36 42,-2.9 42,-2.9 -2,-0.3 2,-0.6 -0.960 22.7-158.9-101.5 128.2 24.8 12.6 28.7 72 79 A L E +IJ 81 112B 0 9,-2.7 9,-3.1 -2,-0.5 2,-0.4 -0.955 14.4 179.5-113.1 119.5 24.2 15.5 26.4 73 80 A V E -IJ 80 111B 19 38,-2.5 38,-2.6 -2,-0.6 2,-0.5 -0.963 16.9-149.2-126.1 137.7 27.3 17.0 24.9 74 81 A I E > S- J 0 110B 6 5,-2.6 3,-1.5 -2,-0.4 36,-0.2 -0.914 77.7 -11.9-112.6 127.6 27.7 19.9 22.5 75 82 A N T 3 S- 0 0 71 34,-2.8 -1,-0.2 -2,-0.5 35,-0.1 0.882 123.2 -60.5 50.5 49.0 30.6 20.1 20.0 76 83 A G T 3 0 0 69 33,-0.4 -1,-0.3 1,-0.3 4,-0.1 0.608 360.0 360.0 59.5 15.3 32.5 17.2 21.7 77 84 A G < 0 0 60 -3,-1.5 -1,-0.3 2,-0.3 -2,-0.2 0.483 360.0 360.0 71.6 360.0 32.7 19.2 24.9 78 ! 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 79 87 A G 0 0 44 0, 0.0 -5,-2.6 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 150.8 28.9 22.1 27.1 80 88 A N E +I 73 0B 52 77,-0.2 77,-2.1 -7,-0.2 2,-0.3 -0.983 360.0 169.5-122.5 119.1 28.4 18.8 29.0 81 89 A Y E -I 72 0B 12 -9,-3.1 -9,-2.7 -2,-0.5 2,-0.4 -0.807 28.8-128.9-125.9 164.7 24.9 18.2 30.5 82 90 A T E -I 71 0B 22 71,-0.5 2,-0.4 73,-0.4 -11,-0.2 -0.919 15.9-162.4-112.6 144.1 22.9 15.4 32.1 83 91 A V E -I 70 0B 6 -13,-2.5 -13,-2.8 -2,-0.4 2,-0.5 -0.989 13.5-141.1-127.0 120.7 19.4 14.4 31.0 84 92 A S - 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