==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=13-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 21-JUN-04 1TR9 . COMPND 2 MOLECULE: BETA-HEXOSAMINIDASE; . SOURCE 2 ORGANISM_SCIENTIFIC: VIBRIO CHOLERAE; . AUTHOR J.GORMAN,L.SHAPIRO,S.K.BURLEY,NEW YORK SGX RESEARCH CENTER . 330 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 13857.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 216 65.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 33 10.0 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.8 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 . 1 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 13 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 39 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 100 30.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 3.0 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 2 0 0 1 0 0 1 1 0 1 0 1 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 4 1 2 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 . 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 0 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 1 1 1 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 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 0 A S 0 0 1 0, 0.0 294,-0.2 0, 0.0 57,-0.2 0.000 360.0 360.0 360.0 -24.3 29.0 13.6 32.1 2 1 A L + 0 0 39 55,-0.6 290,-4.0 25,-0.1 26,-0.2 0.871 360.0 69.0 -72.7 -36.0 31.8 12.4 34.3 3 2 A G S S- 0 0 0 24,-1.0 23,-0.2 288,-0.2 288,-0.2 -0.359 80.6-127.1 -81.1 160.0 30.1 13.1 37.8 4 3 A P S S+ 0 0 0 0, 0.0 267,-2.3 0, 0.0 2,-0.4 0.677 74.8 96.2 -78.4 -18.5 27.1 11.1 39.1 5 4 A L E -ab 27 271A 0 21,-2.9 23,-3.3 265,-0.2 24,-1.7 -0.618 48.6-168.1 -91.9 129.0 24.7 13.9 39.9 6 5 A W E +ab 29 272A 1 265,-2.9 267,-2.4 -2,-0.4 24,-0.2 -0.930 20.9 167.2-102.3 131.3 21.9 15.2 37.7 7 6 A L E -a 30 0A 1 22,-2.2 24,-2.5 -2,-0.5 2,-0.3 -0.700 22.5-129.2-130.9-176.5 20.4 18.5 38.8 8 7 A D - 0 0 7 265,-0.4 2,-0.3 22,-0.2 24,-0.1 -0.819 10.9-128.0-132.5 173.2 18.1 21.1 37.4 9 8 A V - 0 0 1 22,-0.4 24,-0.2 -2,-0.3 266,-0.1 -0.824 21.8-118.2-125.6 162.3 17.9 24.9 37.0 10 9 A A S S- 0 0 78 -2,-0.3 2,-0.1 3,-0.1 4,-0.1 0.831 73.3 -28.1 -73.4 -38.5 15.2 27.5 37.9 11 10 A G S S- 0 0 21 2,-0.4 22,-0.1 25,-0.1 -2,-0.1 -0.474 85.4 -40.8-152.0-146.4 14.2 29.0 34.6 12 11 A Y S S+ 0 0 105 -2,-0.1 2,-0.3 25,-0.1 26,-0.1 0.724 111.7 40.3 -80.1 -25.9 14.7 30.1 31.0 13 12 A E S S- 0 0 158 33,-0.0 -2,-0.4 32,-0.0 2,-0.3 -0.922 89.2-104.0-126.6 152.8 18.2 31.5 31.4 14 13 A L - 0 0 18 -2,-0.3 2,-0.1 -4,-0.1 -2,-0.1 -0.555 35.8-143.1 -77.6 130.8 21.2 30.3 33.3 15 14 A S > - 0 0 46 -2,-0.3 4,-2.1 1,-0.1 5,-0.1 -0.488 25.1-111.5 -85.6 164.3 21.9 32.3 36.6 16 15 A A H > S+ 0 0 78 1,-0.2 4,-1.5 2,-0.2 -1,-0.1 0.891 122.7 54.6 -58.6 -38.9 25.4 33.1 37.9 17 16 A E H > S+ 0 0 116 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.911 106.5 50.5 -57.4 -48.9 24.6 30.6 40.7 18 17 A D H > S+ 0 0 4 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.886 105.1 56.9 -55.4 -46.6 23.8 27.9 38.2 19 18 A R H X S+ 0 0 95 -4,-2.1 4,-0.6 1,-0.2 -1,-0.2 0.880 108.2 47.4 -58.4 -39.7 27.1 28.5 36.3 20 19 A E H >< S+ 0 0 154 -4,-1.5 3,-1.1 1,-0.2 4,-0.3 0.925 111.0 49.1 -67.1 -45.9 29.1 27.9 39.5 21 20 A I H >< S+ 0 0 17 -4,-2.0 3,-1.8 1,-0.3 6,-0.2 0.881 102.5 62.9 -67.5 -33.2 27.3 24.7 40.5 22 21 A L H 3< S+ 0 0 0 -4,-2.4 -1,-0.3 1,-0.3 -2,-0.2 0.738 98.1 58.3 -61.1 -21.9 27.7 23.2 37.0 23 22 A Q T << S+ 0 0 85 -3,-1.1 -1,-0.3 -4,-0.6 -2,-0.2 0.515 75.6 111.7 -86.7 -4.1 31.5 23.3 37.5 24 23 A H S X S- 0 0 49 -3,-1.8 3,-2.0 -4,-0.3 -21,-0.1 -0.560 72.7-133.5 -69.1 127.9 31.3 21.1 40.5 25 24 A P T 3 S+ 0 0 61 0, 0.0 -1,-0.2 0, 0.0 -22,-0.1 0.740 101.5 66.0 -59.1 -24.0 33.0 17.8 39.5 26 25 A T T 3 S+ 0 0 0 -23,-0.2 -21,-2.9 258,-0.1 2,-0.3 0.713 82.9 94.5 -68.7 -18.8 30.1 15.7 41.1 27 26 A V E < +a 5 0A 0 -3,-2.0 -24,-1.0 -6,-0.2 -21,-0.2 -0.564 39.4 160.9 -77.3 132.4 27.7 17.2 38.5 28 27 A G E + 0 0 0 -23,-3.3 31,-2.1 1,-0.3 2,-0.3 0.522 59.4 8.2-122.5 -15.2 27.2 15.0 35.4 29 28 A G E -ac 6 59A 0 -24,-1.7 -22,-2.2 29,-0.2 2,-0.4 -0.992 50.8-134.7-163.0 164.8 23.9 16.3 34.0 30 29 A V E -ac 7 60A 0 29,-2.2 31,-2.6 -2,-0.3 2,-0.5 -0.999 18.2-152.6-126.4 128.3 21.1 18.8 33.9 31 30 A I E - c 0 61A 2 -24,-2.5 -22,-0.4 -2,-0.4 2,-0.3 -0.903 15.5-148.1 -98.3 132.5 17.5 17.7 33.6 32 31 A L E - c 0 62A 0 29,-2.8 31,-0.6 -2,-0.5 2,-0.2 -0.741 14.4-172.7-101.3 148.5 15.2 20.2 31.9 33 32 A F > - 0 0 27 -2,-0.3 3,-2.1 -24,-0.2 4,-0.2 -0.747 45.2 -87.0-129.1 175.6 11.4 20.7 32.7 34 33 A G G > S+ 0 0 39 1,-0.3 3,-2.3 -2,-0.2 -2,-0.0 0.874 123.9 63.0 -54.1 -37.9 8.6 22.8 31.2 35 34 A R G 3 S+ 0 0 93 1,-0.3 -1,-0.3 3,-0.0 -3,-0.0 0.657 100.4 53.7 -62.9 -16.4 9.6 25.7 33.4 36 35 A N G < S+ 0 0 0 -3,-2.1 2,-0.5 -24,-0.1 -1,-0.3 0.366 98.0 80.5 -94.7 1.1 12.9 25.8 31.5 37 36 A Y < + 0 0 19 -3,-2.3 3,-0.1 -4,-0.2 37,-0.1 -0.938 32.5 138.9-120.4 116.6 11.2 26.0 28.1 38 37 A H S S- 0 0 102 -2,-0.5 2,-0.3 1,-0.5 -1,-0.1 0.715 74.6 -21.1-108.7 -52.2 9.7 29.1 26.5 39 38 A D > - 0 0 62 1,-0.1 4,-2.4 36,-0.0 -1,-0.5 -0.957 66.8 -92.6-156.6 169.4 10.7 28.8 22.8 40 39 A N H > S+ 0 0 31 -2,-0.3 4,-2.2 1,-0.2 5,-0.2 0.882 120.9 45.1 -58.6 -47.0 13.2 27.2 20.4 41 40 A Q H > S+ 0 0 135 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.893 112.6 51.6 -68.1 -37.2 15.8 29.9 20.4 42 41 A Q H > S+ 0 0 25 2,-0.2 4,-2.3 1,-0.2 -2,-0.2 0.906 110.0 50.3 -63.8 -41.2 15.6 30.3 24.2 43 42 A L H X S+ 0 0 0 -4,-2.4 4,-2.4 2,-0.2 5,-0.2 0.932 109.6 49.8 -63.2 -46.4 16.2 26.6 24.6 44 43 A L H X S+ 0 0 53 -4,-2.2 4,-2.4 1,-0.2 -2,-0.2 0.919 112.3 48.5 -55.8 -43.0 19.2 26.6 22.2 45 44 A A H X S+ 0 0 58 -4,-2.2 4,-2.2 1,-0.2 -2,-0.2 0.879 110.3 51.4 -67.3 -39.3 20.7 29.5 24.2 46 45 A L H X S+ 0 0 3 -4,-2.3 4,-2.5 2,-0.2 -1,-0.2 0.930 112.5 44.8 -61.6 -47.3 20.1 27.8 27.5 47 46 A N H X S+ 0 0 0 -4,-2.4 4,-2.3 2,-0.2 -2,-0.2 0.886 111.0 53.5 -70.9 -35.0 21.8 24.6 26.4 48 47 A K H X S+ 0 0 147 -4,-2.4 4,-2.4 -5,-0.2 -1,-0.2 0.933 111.0 47.4 -60.3 -44.9 24.7 26.5 24.8 49 48 A A H X S+ 0 0 16 -4,-2.2 4,-2.8 2,-0.2 5,-0.2 0.897 109.4 53.1 -65.5 -39.5 25.2 28.3 28.2 50 49 A I H X S+ 0 0 0 -4,-2.5 4,-2.3 1,-0.2 -1,-0.2 0.939 112.6 44.5 -60.6 -45.4 25.0 25.0 30.1 51 50 A R H X S+ 0 0 54 -4,-2.3 4,-1.6 2,-0.2 -2,-0.2 0.890 113.8 49.7 -67.6 -38.6 27.7 23.5 27.9 52 51 A Q H < S+ 0 0 132 -4,-2.4 -2,-0.2 2,-0.2 -1,-0.2 0.923 113.9 45.4 -62.8 -47.4 29.9 26.7 28.1 53 52 A A H < S+ 0 0 2 -4,-2.8 -2,-0.2 1,-0.2 -1,-0.2 0.888 112.5 50.0 -66.5 -40.7 29.7 26.9 31.9 54 53 A A H < S- 0 0 3 -4,-2.3 2,-2.4 -5,-0.2 -1,-0.2 0.832 81.8-171.1 -64.9 -36.4 30.3 23.2 32.4 55 54 A K < + 0 0 154 -4,-1.6 -1,-0.2 -5,-0.2 3,-0.1 -0.412 64.8 67.0 72.9 -62.0 33.4 23.4 30.1 56 55 A R S S- 0 0 52 -2,-2.4 -2,-0.1 1,-0.2 0, 0.0 -0.396 112.1 -70.9 -76.3 161.4 33.8 19.6 30.1 57 56 A P - 0 0 83 0, 0.0 -55,-0.6 0, 0.0 2,-0.3 -0.263 58.5-179.0 -53.0 137.1 31.1 17.4 28.5 58 57 A I - 0 0 1 -57,-0.2 2,-0.3 -3,-0.1 -29,-0.2 -0.969 24.8-117.5-139.4 150.7 27.9 17.4 30.4 59 58 A L E -c 29 0A 0 -31,-2.1 -29,-2.2 -2,-0.3 2,-0.4 -0.710 19.4-163.4 -91.4 141.1 24.6 15.6 29.7 60 59 A I E +c 30 0A 0 -2,-0.3 53,-1.7 -31,-0.2 52,-1.4 -0.996 19.3 173.5-123.2 124.6 21.4 17.4 29.1 61 60 A G E +cd 31 113A 0 -31,-2.6 -29,-2.8 -2,-0.4 2,-0.3 -0.853 13.6 179.4-130.3 165.0 18.2 15.4 29.5 62 61 A V E -cd 32 114A 0 51,-1.1 53,-2.0 -2,-0.3 2,-1.0 -0.972 38.3-107.4-157.5 152.9 14.4 15.8 29.4 63 62 A D + 0 0 26 -31,-0.6 8,-1.1 -2,-0.3 2,-0.4 -0.793 52.5 154.5 -85.0 99.6 11.3 13.6 29.8 64 63 A Q E +F 70 0B 2 -2,-1.0 6,-0.2 6,-0.2 50,-0.1 -0.796 10.6 135.4-134.1 85.8 10.0 13.6 26.2 65 64 A E E - 0 0 12 4,-2.3 5,-0.2 -2,-0.4 2,-0.1 0.687 62.7-111.1 -98.7 -28.9 7.9 10.5 25.5 66 65 A G E > S+F 69 0B 2 3,-2.6 3,-1.9 1,-0.2 16,-0.3 -0.314 80.5 37.1 105.2 163.6 5.0 12.0 23.6 67 66 A G T 3 S+ 0 0 6 12,-3.1 -1,-0.2 1,-0.3 3,-0.1 -0.396 129.4 4.6 65.1-122.1 1.4 12.4 24.7 68 67 A R T 3 S+ 0 0 119 1,-0.2 2,-0.6 -2,-0.2 -1,-0.3 0.662 132.5 57.1 -73.2 -17.5 1.0 13.3 28.3 69 68 A V E < +F 66 0B 17 -3,-1.9 -3,-2.6 2,-0.0 -4,-2.3 -0.820 65.8 119.4-118.6 88.7 4.8 13.5 28.8 70 69 A Q E -F 64 0B 5 -2,-0.6 -6,-0.2 -6,-0.2 3,-0.1 -0.766 32.0-177.6-146.6 99.8 6.2 16.1 26.4 71 70 A R S S+ 0 0 88 -8,-1.1 2,-0.7 -2,-0.3 -7,-0.1 0.831 77.1 53.1 -66.6 -36.6 8.0 19.0 28.1 72 71 A F + 0 0 0 1,-0.2 -1,-0.2 3,-0.0 3,-0.1 -0.887 64.4 135.8-109.0 105.8 8.8 20.8 24.8 73 72 A R > + 0 0 112 -2,-0.7 3,-2.2 1,-0.1 2,-0.3 0.790 43.0 80.4-115.3 -57.5 5.7 21.3 22.8 74 73 A E T 3 S+ 0 0 154 1,-0.3 3,-0.1 -37,-0.1 -1,-0.1 -0.426 112.3 9.4 -61.3 118.9 5.4 24.8 21.3 75 74 A G T 3 S+ 0 0 42 1,-0.4 2,-0.3 -2,-0.3 -1,-0.3 0.437 115.7 93.0 89.1 -1.9 7.6 24.9 18.2 76 75 A F S < S- 0 0 18 -3,-2.2 -1,-0.4 3,-0.0 2,-0.3 -0.814 88.1 -95.5-110.7 159.3 8.2 21.2 18.3 77 76 A S - 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