==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 03-SEP-03 1QWO . COMPND 2 MOLECULE: PHYTASE; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS FUMIGATUS; . AUTHOR T.XIANG,Q.LIU,A.M.DEACON,M.KOSHY,I.A.KRIKSUNOV,X.G.LEI,Q.HAO . 435 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17382.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 292 67.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 20 4.6 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 31 7.1 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 . 3 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.2 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 . 21 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 57 13.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 143 32.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 1.1 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 2 0 1 0 0 1 0 1 0 0 0 0 2 2 1 0 0 0 0 1 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 1 0 0 2 0 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 . 2 3 0 0 0 1 0 0 1 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 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 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 a 0 0 58 0, 0.0 8,-2.9 0, 0.0 2,-0.5 0.000 360.0 360.0 360.0 -32.9 6.4 11.6 47.5 2 9 A D E +A 8 0A 33 6,-0.2 2,-0.3 241,-0.2 6,-0.2 -0.933 360.0 178.9-116.5 124.9 9.8 10.0 47.4 3 10 A T E > -A 7 0A 69 4,-1.7 4,-1.9 -2,-0.5 105,-0.0 -0.895 38.7-115.0-123.4 159.0 12.6 11.4 45.1 4 11 A V T 4 S+ 0 0 33 -2,-0.3 -1,-0.1 1,-0.2 108,-0.1 0.923 112.9 35.7 -52.5 -51.9 16.2 10.5 44.5 5 12 A D T 4 S+ 0 0 90 1,-0.2 -1,-0.2 2,-0.1 -3,-0.0 0.900 129.3 26.9 -77.9 -41.5 17.6 13.7 45.9 6 13 A L T 4 S- 0 0 93 1,-0.3 20,-2.5 19,-0.1 -2,-0.2 0.527 87.9-149.3-103.6 -7.0 15.3 14.5 48.8 7 14 A G E < -AB 3 25A 0 -4,-1.9 -4,-1.7 18,-0.3 2,-0.6 -0.454 61.4 -1.0 68.9-145.5 14.0 11.1 49.9 8 15 A Y E +A 2 0A 1 16,-2.8 -6,-0.2 -6,-0.2 236,-0.0 -0.684 61.0 160.3 -94.0 115.4 10.5 11.0 51.4 9 16 A Q + 0 0 74 -8,-2.9 2,-0.3 -2,-0.6 -1,-0.1 0.348 33.8 111.6-121.0 7.8 8.7 14.3 51.7 10 17 A a S S- 0 0 40 -9,-0.3 5,-0.3 1,-0.2 4,-0.1 -0.580 91.0 -4.4 -85.9 143.3 5.0 13.5 52.0 11 18 A S S >> S+ 0 0 52 -2,-0.3 4,-2.9 1,-0.1 3,-2.3 0.864 75.5 176.0 48.5 49.0 3.2 14.2 55.3 12 19 A P H 3> S+ 0 0 65 0, 0.0 4,-1.2 0, 0.0 -1,-0.1 0.752 70.4 67.5 -61.1 -27.3 6.5 15.3 57.0 13 20 A A H 34 S+ 0 0 55 1,-0.1 246,-0.1 2,-0.1 -2,-0.1 0.583 122.1 18.3 -68.6 -9.3 4.7 16.3 60.3 14 21 A T H X4 S+ 0 0 27 -3,-2.3 3,-2.1 -4,-0.1 -1,-0.1 0.633 122.1 54.6-117.3 -53.1 4.1 12.6 60.6 15 22 A S H 3< S+ 0 0 0 -4,-2.9 3,-0.5 1,-0.3 -2,-0.1 0.664 104.1 54.4 -69.7 -19.2 6.4 10.6 58.4 16 23 A H T 3< S+ 0 0 31 -4,-1.2 -1,-0.3 -5,-0.3 3,-0.2 0.358 100.5 66.3 -88.3 7.4 9.6 12.0 59.7 17 24 A L S < S+ 0 0 26 -3,-2.1 246,-0.2 1,-0.2 -1,-0.2 -0.076 70.9 92.0-119.8 31.6 8.6 11.0 63.2 18 25 A W S > S- 0 0 0 -3,-0.5 3,-2.3 1,-0.3 -1,-0.2 0.212 75.0-146.1-109.3 14.9 8.7 7.2 62.9 19 26 A G G > S- 0 0 0 1,-0.3 3,-2.0 -3,-0.2 -1,-0.3 -0.341 79.3 -2.3 59.5-133.7 12.2 6.7 64.1 20 27 A Q G 3 S+ 0 0 9 1,-0.3 -1,-0.3 351,-0.2 354,-0.1 0.505 134.4 63.1 -68.0 -7.0 13.8 3.7 62.3 21 28 A Y G < S+ 0 0 14 -3,-2.3 -1,-0.3 350,-0.1 -2,-0.2 0.375 79.2 105.4 -97.9 4.4 10.5 3.2 60.5 22 29 A S S < S- 0 0 0 -3,-2.0 350,-2.6 -6,-0.1 2,-0.1 -0.678 78.8-117.0 -77.6 133.4 10.7 6.6 58.8 23 30 A P B -c 372 0B 0 0, 0.0 350,-0.2 0, 0.0 -15,-0.1 -0.497 49.4 -83.4 -60.5 140.4 11.5 6.5 55.1 24 31 A F - 0 0 5 348,-2.2 -16,-2.8 -2,-0.1 2,-0.4 -0.165 50.3-173.2 -45.3 134.3 14.8 8.2 54.5 25 32 A F B -B 7 0A 7 342,-0.3 -18,-0.3 -18,-0.3 2,-0.2 -0.996 31.0-106.0-133.0 134.1 14.5 12.0 54.1 26 33 A S - 0 0 19 -20,-2.5 371,-0.2 -2,-0.4 370,-0.1 -0.388 23.5-167.6 -66.0 130.4 17.4 14.1 53.1 27 34 A L > + 0 0 8 369,-2.8 3,-2.3 -2,-0.2 372,-0.2 0.016 29.5 155.2-105.0 25.1 19.0 16.2 55.9 28 35 A E T 3 S- 0 0 48 1,-0.3 370,-0.2 370,-0.1 6,-0.1 -0.326 76.5 -0.0 -48.6 125.8 21.0 18.3 53.4 29 36 A D T > S+ 0 0 89 4,-0.6 2,-0.8 368,-0.4 3,-0.6 0.533 94.2 138.7 68.2 11.5 21.8 21.7 55.2 30 37 A E T < S- 0 0 94 -3,-2.3 -1,-0.2 1,-0.3 3,-0.1 -0.776 91.3 -26.1 -96.1 112.8 19.9 20.7 58.3 31 38 A L T 3 S+ 0 0 65 -2,-0.8 2,-0.3 1,-0.2 -1,-0.3 0.912 133.5 85.9 47.5 47.7 21.9 21.9 61.4 32 39 A S S < S- 0 0 30 -3,-0.6 -1,-0.2 368,-0.1 3,-0.1 -0.988 83.5-104.0-167.9 151.1 24.8 21.5 59.0 33 40 A V - 0 0 59 -2,-0.3 -4,-0.6 1,-0.2 366,-0.6 -0.284 65.9 -68.9 -70.1 170.8 26.8 23.1 56.3 34 41 A S - 0 0 38 1,-0.1 -1,-0.2 -6,-0.1 364,-0.1 -0.287 32.5-140.7 -63.9 149.8 26.2 22.0 52.7 35 42 A S + 0 0 2 362,-0.1 -1,-0.1 -3,-0.1 362,-0.1 0.385 61.3 128.2 -88.1 3.0 27.3 18.4 51.8 36 43 A K S S- 0 0 147 1,-0.1 3,-0.1 3,-0.0 80,-0.0 -0.247 75.8 -96.1 -61.5 146.4 28.5 19.7 48.4 37 44 A L - 0 0 81 79,-0.1 -1,-0.1 1,-0.1 3,-0.1 -0.468 52.2-114.1 -58.5 122.5 32.0 18.8 47.3 38 45 A P > - 0 0 22 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.180 39.6 -79.6 -63.7 155.3 34.1 21.9 48.4 39 46 A K T 3 S+ 0 0 178 1,-0.3 345,-0.2 -3,-0.1 3,-0.1 -0.259 114.7 9.9 -51.5 134.6 35.7 24.1 45.8 40 47 A D T 3 S+ 0 0 91 1,-0.2 344,-2.1 -3,-0.1 2,-0.4 0.769 101.4 123.4 63.4 29.6 39.0 22.7 44.4 41 48 A b E < -D 383 0C 17 -3,-1.5 2,-0.4 342,-0.2 342,-0.2 -0.929 42.3-164.6-119.8 146.1 38.5 19.3 46.1 42 49 A R E -D 382 0C 154 340,-1.9 340,-2.7 -2,-0.4 2,-0.3 -0.997 23.7-121.4-128.1 131.4 38.4 15.9 44.4 43 50 A I E +D 381 0C 20 -2,-0.4 338,-0.3 338,-0.2 3,-0.1 -0.551 28.8 175.4 -70.0 130.1 37.1 12.7 46.0 44 51 A T E + 0 0 32 336,-2.7 2,-0.3 1,-0.4 337,-0.2 0.613 68.5 9.4-106.7 -21.9 39.7 9.9 46.1 45 52 A L E -D 380 0C 1 335,-1.4 335,-2.4 2,-0.0 -1,-0.4 -0.961 60.0-170.6-153.8 141.2 37.8 7.3 48.1 46 53 A V E -De 379 324C 0 277,-2.0 279,-2.2 -2,-0.3 2,-0.5 -0.989 3.4-166.9-137.4 135.1 34.2 6.9 49.2 47 54 A Q E -De 378 325C 0 331,-2.4 331,-2.8 -2,-0.4 2,-0.4 -0.972 9.7-161.4-109.4 128.1 32.7 4.3 51.5 48 55 A V E -De 377 326C 0 277,-2.8 279,-2.4 -2,-0.5 2,-0.5 -0.911 7.1-169.8-108.0 137.1 28.9 3.9 51.6 49 56 A L E -De 376 327C 0 327,-2.3 327,-2.1 -2,-0.4 2,-0.4 -0.986 18.4-178.4-122.7 115.3 27.2 2.2 54.5 50 57 A S E -De 375 328C 0 277,-2.8 279,-2.7 -2,-0.5 325,-0.2 -0.943 21.1-140.1-119.6 137.7 23.5 1.6 53.6 51 58 A R E - e 0 329C 0 323,-2.6 279,-0.2 -2,-0.4 321,-0.0 -0.477 38.9 -95.0 -77.1 158.3 20.6 0.1 55.6 52 59 A X - 0 0 9 277,-1.3 321,-2.5 -2,-0.2 322,-0.4 -0.258 50.3 -99.1 -57.9 163.6 18.1 -2.1 53.8 53 60 A G - 0 0 0 82,-0.4 49,-0.2 319,-0.2 -1,-0.1 -0.073 57.1 -50.8 -80.4-179.0 14.9 -0.4 52.5 54 61 A A + 0 0 0 318,-0.2 45,-1.9 47,-0.1 2,-0.3 -0.259 68.9 177.7 -53.3 142.0 11.4 -0.2 53.9 55 62 A R B -K 98 0D 14 43,-0.3 43,-0.3 -3,-0.1 183,-0.1 -0.847 32.4 -91.0-141.8 168.7 10.1 -3.6 54.8 56 63 A Y - 0 0 55 41,-2.5 40,-0.2 -2,-0.3 39,-0.1 -0.427 62.6 -80.1 -70.9 164.0 7.2 -5.5 56.3 57 64 A P - 0 0 0 0, 0.0 39,-2.4 0, 0.0 40,-0.2 -0.239 58.3 -92.6 -56.7 154.5 7.2 -6.2 60.1 58 65 A T > - 0 0 31 37,-0.3 4,-3.0 38,-0.1 5,-0.2 -0.239 44.0 -99.5 -62.2 164.5 9.5 -9.1 61.2 59 66 A S H > S+ 0 0 77 1,-0.2 4,-2.0 2,-0.2 5,-0.2 0.914 124.7 47.6 -56.2 -43.2 7.7 -12.4 61.4 60 67 A S H > S+ 0 0 85 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.912 115.1 44.2 -67.2 -39.6 7.3 -12.1 65.2 61 68 A K H > S+ 0 0 63 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.888 110.6 54.7 -73.4 -36.7 6.0 -8.5 65.0 62 69 A S H X S+ 0 0 13 -4,-3.0 4,-2.3 2,-0.2 -1,-0.2 0.907 108.2 49.9 -61.9 -38.5 3.7 -9.3 62.2 63 70 A K H X S+ 0 0 173 -4,-2.0 4,-2.2 -5,-0.2 -1,-0.2 0.912 111.9 48.8 -64.0 -42.8 2.1 -12.1 64.3 64 71 A K H X S+ 0 0 62 -4,-1.8 4,-2.0 2,-0.2 -2,-0.2 0.900 112.2 47.4 -64.1 -44.4 1.7 -9.7 67.2 65 72 A Y H X S+ 0 0 1 -4,-2.7 4,-2.6 2,-0.2 5,-0.2 0.912 111.9 48.8 -67.5 -44.3 0.1 -7.0 65.1 66 73 A K H X S+ 0 0 118 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.912 109.7 53.8 -60.1 -43.0 -2.3 -9.4 63.4 67 74 A K H X S+ 0 0 164 -4,-2.2 4,-2.1 1,-0.2 -2,-0.2 0.905 111.3 46.2 -58.6 -42.4 -3.3 -10.8 66.8 68 75 A L H X S+ 0 0 13 -4,-2.0 4,-2.6 2,-0.2 -2,-0.2 0.929 111.8 48.0 -69.1 -46.7 -4.1 -7.3 68.0 69 76 A V H X S+ 0 0 2 -4,-2.6 4,-2.4 1,-0.2 -2,-0.2 0.920 113.2 50.3 -61.3 -42.0 -6.1 -6.2 65.0 70 77 A T H X S+ 0 0 80 -4,-2.7 4,-1.8 1,-0.2 -1,-0.2 0.922 111.2 48.1 -60.2 -44.5 -8.1 -9.5 65.2 71 78 A A H X S+ 0 0 41 -4,-2.1 4,-1.8 2,-0.2 5,-0.2 0.868 110.7 51.2 -66.4 -39.2 -8.8 -9.0 69.0 72 79 A I H X S+ 0 0 1 -4,-2.6 4,-2.6 1,-0.2 3,-0.3 0.946 111.7 46.8 -60.5 -47.4 -9.9 -5.4 68.4 73 80 A Q H < S+ 0 0 62 -4,-2.4 -2,-0.2 1,-0.2 -1,-0.2 0.793 114.8 47.9 -68.8 -25.8 -12.3 -6.5 65.7 74 81 A A H < S+ 0 0 80 -4,-1.8 -1,-0.2 -5,-0.2 -2,-0.2 0.761 120.4 35.2 -82.7 -27.5 -13.6 -9.3 67.9 75 82 A N H < S+ 0 0 83 -4,-1.8 2,-0.3 -3,-0.3 -2,-0.2 0.733 89.8 99.3-100.0 -31.0 -14.1 -7.2 71.0 76 83 A A < - 0 0 16 -4,-2.6 142,-0.2 -5,-0.2 3,-0.1 -0.459 43.5-172.4 -70.5 127.4 -15.2 -3.8 69.8 77 84 A T S S+ 0 0 116 140,-3.0 2,-0.3 -2,-0.3 -1,-0.2 0.574 79.7 12.9 -88.4 -15.2 -19.0 -3.1 69.9 78 85 A D - 0 0 79 139,-0.7 2,-0.5 2,-0.0 -1,-0.2 -0.980 61.4-145.1-154.0 156.1 -18.4 0.1 68.0 79 86 A F - 0 0 25 -2,-0.3 2,-0.2 137,-0.1 137,-0.2 -0.876 34.0-164.0-123.2 96.5 -15.7 1.9 66.1 80 87 A K > - 0 0 95 135,-2.9 3,-1.8 -2,-0.5 5,-0.1 -0.566 38.1 -35.0 -98.5 145.1 -16.0 5.6 66.8 81 88 A G G > S+ 0 0 57 1,-0.3 3,-1.9 -2,-0.2 4,-0.2 -0.253 128.6 2.6 57.2-128.2 -14.6 8.6 65.1 82 89 A K G > S+ 0 0 126 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.692 129.6 62.6 -67.0 -19.2 -11.1 8.3 63.6 83 90 A F G X S+ 0 0 5 -3,-1.8 3,-1.7 1,-0.2 4,-0.3 0.432 73.3 102.1 -82.1 0.3 -11.1 4.6 64.6 84 91 A A G X + 0 0 35 -3,-1.9 3,-1.7 1,-0.3 4,-0.4 0.834 68.7 65.1 -56.1 -34.9 -14.1 3.9 62.3 85 92 A F G X> S+ 0 0 40 -3,-0.5 4,-1.2 1,-0.3 3,-0.9 0.750 85.9 72.2 -62.4 -24.9 -11.9 2.3 59.6 86 93 A L G <4 S+ 0 0 0 -3,-1.7 -1,-0.3 1,-0.2 -2,-0.2 0.653 80.5 73.9 -68.0 -18.9 -10.9 -0.6 62.0 87 94 A K G <4 S+ 0 0 111 -3,-1.7 -1,-0.2 -4,-0.3 -2,-0.2 0.944 117.9 15.6 -50.9 -50.1 -14.5 -2.0 61.5 88 95 A T T <4 S+ 0 0 117 -3,-0.9 -2,-0.2 -4,-0.4 -1,-0.2 0.376 91.3 129.4-112.0 0.5 -13.5 -3.1 58.0 89 96 A Y < - 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