==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-APR-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAR-12 4AO8 . COMPND 2 MOLECULE: ESTERASE; . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR J.FU,H.-K.S.LEIROS,D.D.PASCALE,K.A.JOHNSON,H.M.BLENCKE,B.LAN . 233 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9552.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 162 69.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 28 12.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 23 9.9 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 . 2 0.9 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 . 12 5.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 22 9.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 65 27.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 4 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 1 0 0 2 0 0 2 0 2 0 0 0 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 1 2 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 0 PARALLEL BRIDGES PER LADDER . 0 0 0 1 1 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 5 A M 0 0 108 0, 0.0 2,-0.3 0, 0.0 19,-0.2 0.000 360.0 360.0 360.0 120.9 19.5 -32.7 -21.1 2 6 A S E -A 19 0A 66 17,-2.1 17,-2.6 0, 0.0 2,-0.3 -0.964 360.0-103.8-163.7 147.1 17.5 -34.0 -24.1 3 7 A W E -A 18 0A 57 -2,-0.3 15,-0.3 15,-0.3 4,-0.1 -0.583 35.2-150.8 -65.4 133.5 14.4 -33.4 -26.2 4 8 A N E - 0 0 74 13,-1.2 14,-0.2 -2,-0.3 -1,-0.1 0.235 31.1-110.8-104.6 14.7 12.1 -36.2 -25.1 5 9 A G E S+ 0 0 58 12,-0.5 2,-2.3 1,-0.2 13,-0.1 0.156 79.4 126.2 84.1 -20.9 10.0 -36.8 -28.3 6 10 A K E + 0 0 159 10,-0.0 11,-1.1 2,-0.0 2,-0.2 -0.477 42.0 146.5 -72.1 77.1 6.8 -35.4 -26.8 7 11 A D E +A 16 0A 80 -2,-2.3 9,-0.2 9,-0.2 2,-0.2 -0.672 27.2 177.0-112.4 162.5 6.3 -33.0 -29.7 8 12 A E E -A 15 0A 51 7,-2.7 7,-3.1 -2,-0.2 2,-0.5 -0.833 28.6-129.7-165.5 129.3 3.3 -31.4 -31.6 9 13 A R E -A 14 0A 102 -2,-0.2 5,-0.2 5,-0.2 3,-0.1 -0.819 26.5-160.6 -91.9 132.7 3.0 -28.9 -34.4 10 14 A K - 0 0 55 3,-2.4 -1,-0.1 -2,-0.5 4,-0.1 0.953 45.4 -81.8 -99.6 -48.2 0.5 -26.5 -33.1 11 15 A L S S- 0 0 146 0, 0.0 3,-0.0 0, 0.0 -2,-0.0 0.222 114.1 -15.3 173.4 -78.4 -0.9 -24.6 -36.0 12 16 A S S S+ 0 0 70 23,-0.1 23,-3.5 -3,-0.1 2,-0.6 0.379 131.0 85.8 -99.6 -1.3 1.8 -22.0 -36.4 13 17 A V E - B 0 34A 16 21,-0.2 -3,-2.4 22,-0.1 2,-0.6 -0.890 67.0-154.7-106.0 114.7 3.2 -22.9 -33.0 14 18 A Q E -AB 9 33A 54 19,-3.4 19,-1.9 -2,-0.6 2,-0.5 -0.796 9.5-163.3 -84.3 118.2 5.7 -25.8 -32.6 15 19 A E E +AB 8 32A 34 -7,-3.1 -7,-2.7 -2,-0.6 2,-0.4 -0.909 10.5 177.8-103.2 129.4 5.6 -27.5 -29.2 16 20 A R E -AB 7 31A 47 15,-2.4 15,-2.4 -2,-0.5 -9,-0.2 -0.996 16.7-144.2-134.0 126.5 8.6 -29.7 -28.2 17 21 A G E + B 0 30A 5 -11,-1.1 -13,-1.2 -2,-0.4 -12,-0.5 -0.500 20.7 176.4 -84.1 156.3 9.1 -31.5 -24.9 18 22 A F E -AB 3 29A 0 11,-1.9 11,-2.9 -15,-0.3 2,-0.3 -0.943 15.1-150.8-152.0 171.7 12.4 -32.0 -23.2 19 23 A S E -AB 2 28A 25 -17,-2.6 -17,-2.1 -2,-0.3 2,-0.3 -0.995 8.8-167.2-150.6 138.1 13.8 -33.4 -20.0 20 24 A L E - B 0 27A 0 7,-2.4 7,-3.8 -2,-0.3 2,-0.5 -0.933 17.8-140.8-126.7 153.5 16.9 -32.7 -17.9 21 25 A E E + B 0 26A 119 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.974 28.6 175.8-108.8 119.3 18.8 -34.3 -15.1 22 26 A V E > - B 0 25A 20 3,-2.8 3,-2.8 -2,-0.5 86,-0.1 -0.986 64.6 -30.4-128.2 121.6 20.0 -31.7 -12.6 23 27 A D T 3 S- 0 0 91 -2,-0.4 3,-0.1 1,-0.3 -1,-0.1 0.810 127.9 -43.2 40.8 45.1 21.8 -32.5 -9.3 24 28 A G T 3 S+ 0 0 84 1,-0.3 2,-0.3 0, 0.0 -1,-0.3 0.518 118.4 111.5 82.5 7.0 19.9 -35.8 -9.0 25 29 A R E < -B 22 0A 69 -3,-2.8 -3,-2.8 79,-0.1 2,-0.5 -0.863 65.2-130.4-108.2 146.4 16.5 -34.4 -10.0 26 30 A T E -B 21 0A 93 -2,-0.3 -5,-0.2 -5,-0.2 -7,-0.0 -0.869 22.9-162.7 -91.9 125.7 14.6 -35.0 -13.2 27 31 A V E -B 20 0A 2 -7,-3.8 -7,-2.4 -2,-0.5 2,-0.3 -0.893 1.5-162.4-117.6 99.5 13.5 -31.7 -14.8 28 32 A P E +B 19 0A 16 0, 0.0 48,-1.9 0, 0.0 2,-0.3 -0.635 18.0 174.4 -80.9 142.1 10.7 -31.9 -17.4 29 33 A G E -BC 18 75A 3 -11,-2.9 -11,-1.9 -2,-0.3 2,-0.3 -0.871 25.3-144.8-143.1 171.0 10.1 -29.0 -19.8 30 34 A V E -BC 17 74A 1 44,-2.7 44,-2.5 -2,-0.3 2,-0.4 -0.995 9.3-159.9-142.1 140.3 8.3 -27.7 -22.8 31 35 A Y E -BC 16 73A 1 -15,-2.4 -15,-2.4 -2,-0.3 2,-0.4 -0.989 4.4-165.6-125.3 124.5 9.5 -25.3 -25.6 32 36 A W E +BC 15 72A 3 40,-3.1 40,-2.3 -2,-0.4 -17,-0.2 -0.927 20.2 155.1-112.7 134.5 7.1 -23.3 -27.9 33 37 A S E -B 14 0A 11 -19,-1.9 -19,-3.4 -2,-0.4 2,-0.3 -0.961 48.7 -79.3-151.7 162.1 8.3 -21.7 -31.1 34 38 A P E -B 13 0A 19 0, 0.0 3,-0.4 0, 0.0 -21,-0.2 -0.540 28.8-146.9 -68.2 130.2 7.1 -20.5 -34.5 35 39 A A S S+ 0 0 41 -23,-3.5 2,-0.4 1,-0.3 -22,-0.1 0.928 89.9 61.4 -60.4 -46.6 6.6 -23.4 -36.9 36 40 A E S S- 0 0 76 -24,-0.4 -1,-0.3 2,-0.1 2,-0.1 -0.954 109.8 -79.9-121.0 109.6 7.7 -21.0 -39.6 37 41 A G S S+ 0 0 63 -2,-0.4 2,-0.3 -3,-0.4 -1,-0.0 -0.705 76.2 23.6-153.9 -52.0 10.4 -20.1 -39.0 38 42 A S - 0 0 117 -2,-0.1 2,-0.4 -5,-0.0 -2,-0.1 -0.810 38.4-167.6-107.6 152.5 13.0 -18.1 -37.0 39 43 A S - 0 0 19 -2,-0.3 31,-0.1 1,-0.1 30,-0.1 -0.970 7.1-168.5-145.1 120.4 12.5 -16.5 -33.6 40 44 A D + 0 0 108 29,-0.6 2,-0.3 -2,-0.4 30,-0.1 0.370 66.0 45.8 -97.8 3.0 14.9 -14.0 -32.1 41 45 A R E -d 70 0A 21 28,-0.8 30,-2.5 82,-0.2 2,-0.3 -0.950 61.7-154.4-143.7 159.0 13.8 -13.6 -28.5 42 46 A L E -de 71 125A 2 82,-2.5 84,-2.1 -2,-0.3 2,-0.4 -0.994 2.7-163.5-136.6 144.9 12.8 -16.0 -25.7 43 47 A V E -de 72 126A 0 28,-2.1 30,-2.1 -2,-0.3 2,-0.5 -0.992 15.8-140.8-129.6 132.3 10.7 -15.8 -22.6 44 48 A L E -de 73 127A 1 82,-2.6 84,-2.7 -2,-0.4 2,-0.6 -0.829 19.2-150.4 -88.4 129.8 10.8 -18.3 -19.6 45 49 A L E - e 0 128A 1 28,-3.2 2,-0.5 -2,-0.5 30,-0.4 -0.909 6.2-160.3-109.4 116.9 7.3 -19.0 -18.3 46 50 A G E - e 0 129A 0 82,-2.8 84,-0.6 -2,-0.6 87,-0.3 -0.824 21.3-123.7 -98.7 129.0 6.9 -19.9 -14.6 47 51 A H - 0 0 0 -2,-0.5 89,-0.2 28,-0.4 6,-0.1 -0.168 15.1-119.9 -80.6 161.6 3.7 -21.6 -13.6 48 52 A G - 0 0 0 84,-0.2 84,-2.1 4,-0.2 39,-0.3 0.588 59.6 -72.6 -81.9 -18.6 1.2 -20.3 -11.0 49 53 A G S S+ 0 0 0 82,-0.2 37,-1.9 37,-0.2 -1,-0.2 -0.130 109.9 21.9 127.9 139.2 1.0 -23.1 -8.2 50 54 A T S S+ 0 0 61 36,-0.3 2,-0.1 35,-0.2 -2,-0.1 0.718 113.5 90.0 40.6 20.7 -0.5 -26.5 -7.8 51 55 A T S S- 0 0 28 4,-0.0 30,-0.7 29,-0.0 2,-0.3 -0.193 70.1-132.7-114.6-144.3 -0.3 -26.3 -11.6 52 56 A H > - 0 0 73 28,-0.1 3,-1.9 -3,-0.1 -4,-0.2 -0.962 35.6 -78.0-166.9 172.1 2.5 -27.3 -14.1 53 57 A K T 3 S+ 0 0 22 -2,-0.3 -23,-0.1 1,-0.3 -8,-0.1 0.671 126.4 42.4 -58.8 -21.4 4.5 -26.2 -17.1 54 58 A K T 3 S+ 0 0 62 4,-0.1 -1,-0.3 -25,-0.0 5,-0.1 0.220 79.9 136.8-116.0 10.3 1.7 -26.9 -19.6 55 59 A V <> - 0 0 24 -3,-1.9 4,-1.8 1,-0.1 5,-0.1 -0.153 66.7-101.4 -50.8 157.1 -1.3 -25.5 -17.5 56 60 A E H > S+ 0 0 102 2,-0.2 4,-2.5 1,-0.2 3,-0.2 0.889 113.0 46.3 -60.1 -55.9 -3.6 -23.4 -19.6 57 61 A Y H > S+ 0 0 45 1,-0.3 4,-2.8 2,-0.2 -1,-0.2 0.865 111.9 54.6 -64.0 -32.8 -2.9 -19.7 -19.0 58 62 A I H > S+ 0 0 0 2,-0.2 4,-2.5 1,-0.2 -1,-0.3 0.915 110.1 46.4 -59.0 -45.9 0.8 -20.4 -19.4 59 63 A E H X S+ 0 0 34 -4,-1.8 4,-2.3 2,-0.2 -2,-0.2 0.886 110.4 54.5 -65.2 -35.5 0.0 -22.0 -22.9 60 64 A Q H X S+ 0 0 81 -4,-2.5 4,-2.1 2,-0.2 -2,-0.2 0.939 110.9 44.5 -61.1 -48.4 -2.2 -19.0 -23.7 61 65 A V H X S+ 0 0 0 -4,-2.8 4,-2.9 1,-0.2 5,-0.2 0.927 111.6 53.3 -63.9 -41.3 0.7 -16.6 -23.0 62 66 A A H X S+ 0 0 0 -4,-2.5 4,-2.5 1,-0.2 -1,-0.2 0.915 107.1 51.7 -59.2 -44.1 3.1 -18.8 -24.9 63 67 A K H X S+ 0 0 99 -4,-2.3 4,-1.9 1,-0.2 -1,-0.2 0.924 111.6 47.4 -59.7 -43.8 0.8 -18.7 -28.0 64 68 A L H X S+ 0 0 78 -4,-2.1 4,-0.8 1,-0.2 -2,-0.2 0.913 111.1 50.7 -65.1 -42.5 0.6 -14.9 -27.8 65 69 A L H ><>S+ 0 0 0 -4,-2.9 5,-2.5 2,-0.2 3,-1.3 0.926 107.9 51.8 -58.3 -44.2 4.4 -14.6 -27.4 66 70 A V H ><5S+ 0 0 9 -4,-2.5 3,-2.5 1,-0.3 -1,-0.2 0.906 102.2 61.6 -63.9 -40.2 5.1 -16.8 -30.4 67 71 A G H 3<5S+ 0 0 68 -4,-1.9 -1,-0.3 1,-0.3 -2,-0.2 0.777 104.3 49.0 -50.6 -29.2 2.7 -14.6 -32.4 68 72 A R T <<5S- 0 0 92 -3,-1.3 -1,-0.3 -4,-0.8 -2,-0.2 0.285 128.4 -99.4 -94.3 10.4 5.1 -11.7 -31.7 69 73 A G T < 5S+ 0 0 24 -3,-2.5 -28,-0.8 1,-0.2 -29,-0.6 0.646 85.1 128.9 77.4 23.2 8.1 -13.8 -32.8 70 74 A I E < - d 0 41A 0 -5,-2.5 -28,-0.2 -6,-0.1 -1,-0.2 -0.924 49.0-145.5-114.2 118.6 9.1 -14.7 -29.2 71 75 A S E - d 0 42A 0 -30,-2.5 -28,-2.1 -2,-0.5 2,-0.3 -0.333 15.4-151.9 -73.7 163.4 9.7 -18.3 -28.2 72 76 A A E -Cd 32 43A 0 -40,-2.3 -40,-3.1 -30,-0.2 2,-0.4 -0.979 11.0-169.5-140.6 148.1 8.8 -19.5 -24.8 73 77 A M E -Cd 31 44A 0 -30,-2.1 -28,-3.2 -2,-0.3 2,-0.3 -0.999 4.7-179.0-138.1 141.0 10.0 -22.2 -22.4 74 78 A A E -C 30 0A 0 -44,-2.5 -44,-2.7 -2,-0.4 2,-0.3 -0.990 6.2-169.2-135.4 146.6 8.7 -23.7 -19.2 75 79 A I E -C 29 0A 1 -30,-0.4 -28,-0.4 -2,-0.3 2,-0.3 -0.888 36.0 -98.1-121.0 160.5 9.8 -26.3 -16.7 76 80 A D - 0 0 10 -48,-1.9 3,-0.1 -2,-0.3 -24,-0.1 -0.593 39.6-131.2 -73.4 137.8 7.8 -27.9 -13.8 77 81 A G > - 0 0 6 -2,-0.3 3,-1.9 1,-0.2 -24,-0.1 -0.370 49.9 -49.7 -87.0 171.9 8.6 -26.3 -10.4 78 82 A P T 3 S- 0 0 8 0, 0.0 -1,-0.2 0, 0.0 21,-0.2 -0.112 125.4 -2.5 -54.7 122.0 9.4 -28.3 -7.2 79 83 A G T 3 S+ 0 0 60 1,-0.3 2,-0.3 20,-0.1 17,-0.1 0.677 112.4 109.9 74.6 22.5 6.9 -31.1 -6.6 80 84 A H < - 0 0 18 -3,-1.9 -1,-0.3 15,-0.1 -28,-0.1 -0.809 67.0 -9.4-125.9 164.2 4.7 -30.3 -9.6 81 85 A G 0 0 51 -30,-0.7 -29,-0.1 1,-0.3 -6,-0.0 -0.225 360.0 360.0 55.6-128.7 3.7 -31.6 -13.0 82 86 A E 0 0 100 -54,-0.1 -1,-0.3 0, 0.0 -30,-0.0 0.357 360.0 360.0 -81.3 360.0 5.8 -34.6 -14.2 83 ! 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 84 97 A T 0 0 184 0, 0.0 2,-0.3 0, 0.0 -35,-0.0 0.000 360.0 360.0 360.0 159.5 -7.9 -22.2 -8.0 85 98 A D > - 0 0 36 1,-0.1 3,-1.3 -37,-0.0 -35,-0.2 -0.684 360.0-138.5 -98.0 140.3 -4.2 -21.7 -7.2 86 99 A V G > S+ 0 0 0 -37,-1.9 3,-1.0 -2,-0.3 -36,-0.3 0.581 94.9 75.8 -77.7 -11.2 -2.0 -24.2 -5.5 87 100 A V G 3 S+ 0 0 28 -39,-0.3 -1,-0.3 1,-0.2 73,-0.1 0.635 92.5 60.4 -70.0 -13.7 -0.1 -21.7 -3.3 88 101 A G G < S+ 0 0 43 -3,-1.3 -1,-0.2 -39,-0.1 -2,-0.2 0.586 82.6 101.9 -86.2 -14.4 -3.4 -21.7 -1.3 89 102 A L S X S- 0 0 83 -3,-1.0 3,-1.3 -4,-0.1 -39,-0.0 -0.470 73.3-135.1 -71.6 141.4 -3.3 -25.4 -0.5 90 103 A D T 3 S+ 0 0 139 1,-0.2 4,-0.3 -2,-0.2 -1,-0.1 0.791 105.8 57.0 -63.9 -29.3 -2.1 -26.4 3.1 91 104 A A T 3> S+ 0 0 39 1,-0.2 4,-1.6 2,-0.1 -1,-0.2 0.461 83.1 89.9 -80.7 -2.4 0.1 -29.1 1.5 92 105 A F H <> S+ 0 0 0 -3,-1.3 4,-2.4 2,-0.2 -1,-0.2 0.915 78.1 56.4 -67.4 -47.1 2.0 -26.6 -0.7 93 106 A P H > S+ 0 0 49 0, 0.0 4,-2.4 0, 0.0 5,-0.3 0.933 109.2 46.4 -49.5 -53.6 4.8 -25.7 1.7 94 107 A R H > S+ 0 0 158 -4,-0.3 4,-2.4 1,-0.2 5,-0.2 0.897 110.4 54.2 -57.9 -40.2 5.9 -29.4 2.1 95 108 A M H X S+ 0 0 57 -4,-1.6 4,-1.3 1,-0.2 -1,-0.2 0.912 111.0 47.1 -57.5 -43.8 5.7 -29.8 -1.7 96 109 A W H <>S+ 0 0 3 -4,-2.4 5,-1.8 2,-0.2 -2,-0.2 0.937 115.2 42.1 -64.0 -52.0 8.1 -26.8 -2.2 97 110 A H H ><5S+ 0 0 119 -4,-2.4 3,-1.5 1,-0.2 -2,-0.2 0.869 111.0 54.9 -67.0 -38.2 10.7 -27.8 0.4 98 111 A E H 3<5S+ 0 0 92 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.850 102.8 60.1 -65.5 -32.1 10.8 -31.5 -0.6 99 112 A G T 3<5S- 0 0 14 -4,-1.3 -1,-0.3 -5,-0.2 -2,-0.2 0.472 129.5 -93.3 -72.8 -4.7 11.5 -30.3 -4.1 100 113 A G T <>5 - 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