==== 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 13-OCT-04 1XQU . COMPND 2 MOLECULE: HIT FAMILY HYDROLASE; . SOURCE 2 ORGANISM_SCIENTIFIC: CLOSTRIDIUM THERMOCELLUM; . AUTHOR M.ZHAO,J.CHANG,J.HABEL,I.KATAEVA,H.XU,L.CHEN,D.LEE,J.NGUYEN, . 227 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 12941.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 141 62.1 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 . 46 20.3 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 . 24 10.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 19 8.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 38 16.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.6 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 2 0 0 0 0 0 0 0 0 2 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 . 1 0 2 2 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 ANTIPARALLEL BRIDGES PER LADDER . 0 0 0 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 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 4 A L > 0 0 122 0, 0.0 3,-1.0 0, 0.0 7,-0.1 0.000 360.0 360.0 360.0 129.0 6.1 41.2 8.9 2 5 A E T 3 + 0 0 132 1,-0.2 6,-0.0 5,-0.1 0, 0.0 0.895 360.0 43.2 -64.7 -44.5 3.2 40.3 6.5 3 6 A N T 3 S+ 0 0 143 4,-0.0 2,-0.6 5,-0.0 -1,-0.2 0.107 87.1 113.8 -92.3 20.6 1.0 43.3 7.3 4 7 A a <> - 0 0 8 -3,-1.0 4,-2.4 1,-0.1 5,-0.1 -0.848 55.8-152.6 -98.6 121.3 3.9 45.9 7.2 5 8 A V H > S+ 0 0 59 -2,-0.6 4,-1.8 2,-0.2 -1,-0.1 0.814 97.4 41.5 -56.9 -39.9 3.7 48.5 4.3 6 9 A F H > S+ 0 0 13 2,-0.2 4,-2.3 3,-0.1 -1,-0.2 0.899 111.8 53.3 -74.6 -46.9 7.5 49.0 4.2 7 10 A a H > S+ 0 0 9 1,-0.2 4,-1.0 2,-0.2 -2,-0.2 0.920 113.2 47.2 -62.4 -30.0 8.3 45.4 4.7 8 11 A K H <>S+ 0 0 61 -4,-2.4 5,-2.6 2,-0.2 6,-0.6 0.886 107.6 54.2 -71.0 -44.4 5.9 44.9 1.5 9 12 A I H ><5S+ 0 0 19 -4,-1.8 3,-1.2 4,-0.2 -2,-0.2 0.865 105.3 55.1 -54.1 -40.6 7.5 47.7 -0.5 10 13 A I H 3<5S+ 0 0 26 -4,-2.3 -1,-0.2 1,-0.2 -2,-0.2 0.848 107.9 48.5 -63.2 -34.5 10.8 45.9 0.0 11 14 A K T 3<5S- 0 0 97 -4,-1.0 -1,-0.2 -5,-0.2 -2,-0.2 0.315 118.0-113.5 -88.8 6.3 9.3 42.7 -1.5 12 15 A R T < 5S+ 0 0 42 -3,-1.2 -3,-0.2 2,-0.2 -2,-0.1 0.740 81.7 125.9 67.4 27.0 7.9 44.7 -4.5 13 16 A E S S- 0 0 8 50,-0.2 3,-1.8 49,-0.1 50,-0.1 -0.931 73.2 -66.5-172.0-176.7 11.7 51.3 16.1 50 53 A V G > S+ 0 0 43 1,-0.3 3,-1.7 -2,-0.2 38,-0.1 0.735 118.9 74.1 -66.5 -21.3 15.1 52.3 17.7 51 54 A K G 3 S+ 0 0 157 1,-0.3 -1,-0.3 3,-0.0 37,-0.0 0.732 95.5 52.6 -55.8 -26.5 13.9 51.1 21.1 52 55 A E G < S+ 0 0 99 -3,-1.8 2,-0.3 2,-0.1 -1,-0.3 0.337 85.8 109.2 -92.6 2.0 14.4 47.5 19.6 53 56 A I < + 0 0 35 -3,-1.7 2,-0.3 -4,-0.1 -3,-0.0 -0.641 43.0 151.0 -77.1 139.0 18.0 48.4 18.6 54 57 A N >> - 0 0 84 -2,-0.3 4,-2.2 1,-0.0 3,-1.4 -0.891 63.4 -71.7-153.5 178.6 20.7 46.6 20.7 55 58 A E T 34 S+ 0 0 109 -2,-0.3 4,-0.3 1,-0.3 -2,-0.0 0.849 126.3 60.5 -44.9 -40.0 24.2 45.2 20.7 56 59 A S T 34 S+ 0 0 111 1,-0.2 -1,-0.3 2,-0.1 -3,-0.1 0.781 125.1 10.3 -61.0 -35.0 22.9 42.4 18.4 57 60 A N T X4 S+ 0 0 26 -3,-1.4 3,-1.8 -5,-0.1 4,-0.2 0.349 89.4 112.7-129.8 5.5 21.6 44.6 15.5 58 61 A A T >< + 0 0 30 -4,-2.2 3,-1.7 1,-0.3 4,-0.4 0.687 61.1 77.8 -60.5 -22.6 23.0 48.2 16.2 59 62 A Q T >> S+ 0 0 132 -4,-0.3 4,-1.1 1,-0.3 3,-1.0 0.735 78.9 74.5 -62.1 -20.3 25.4 48.2 13.2 60 63 A I H <> S+ 0 0 12 -3,-1.8 4,-2.9 1,-0.2 -1,-0.3 0.828 82.1 68.5 -58.5 -33.1 22.3 48.9 11.0 61 64 A L H <> S+ 0 0 51 -3,-1.7 4,-2.1 1,-0.2 -1,-0.2 0.819 98.2 52.2 -53.6 -34.0 22.4 52.5 12.4 62 65 A I H <> S+ 0 0 102 -3,-1.0 4,-2.8 -4,-0.4 -1,-0.2 0.917 108.9 47.3 -69.6 -47.7 25.7 53.0 10.4 63 66 A D H X S+ 0 0 27 -4,-1.1 4,-2.8 1,-0.2 5,-0.2 0.920 111.9 53.6 -56.3 -46.6 24.1 51.8 7.2 64 67 A I H X S+ 0 0 1 -4,-2.9 4,-2.1 2,-0.2 -2,-0.2 0.900 113.0 40.0 -55.6 -48.7 21.2 54.1 7.9 65 68 A H H X S+ 0 0 67 -4,-2.1 4,-2.2 2,-0.2 -1,-0.2 0.868 112.6 56.6 -75.1 -33.4 23.3 57.2 8.4 66 69 A K H X S+ 0 0 144 -4,-2.8 4,-2.2 2,-0.2 -2,-0.2 0.966 111.7 42.4 -56.0 -52.2 25.6 56.2 5.5 67 70 A A H X S+ 0 0 2 -4,-2.8 4,-3.1 1,-0.2 5,-0.3 0.897 111.0 55.3 -64.9 -42.8 22.6 56.1 3.1 68 71 A A H X S+ 0 0 0 -4,-2.1 4,-1.9 -5,-0.2 -1,-0.2 0.888 110.9 46.7 -52.3 -44.1 21.0 59.3 4.6 69 72 A N H X S+ 0 0 81 -4,-2.2 4,-1.7 2,-0.2 -2,-0.2 0.911 114.0 46.4 -65.6 -43.0 24.4 61.0 3.8 70 73 A K H X S+ 0 0 83 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.913 115.0 44.8 -70.1 -43.4 24.6 59.6 0.2 71 74 A V H X S+ 0 0 0 -4,-3.1 4,-3.3 2,-0.2 -1,-0.2 0.894 108.6 59.6 -64.9 -39.9 21.0 60.4 -0.7 72 75 A A H <>S+ 0 0 0 -4,-1.9 5,-2.7 -5,-0.3 6,-1.5 0.901 112.6 37.9 -55.1 -44.6 21.4 63.9 0.9 73 76 A E H ><5S+ 0 0 126 -4,-1.7 3,-1.8 4,-0.2 -2,-0.2 0.943 114.5 54.7 -73.0 -44.9 24.2 64.6 -1.6 74 77 A D H 3<5S+ 0 0 89 -4,-2.8 -2,-0.2 1,-0.3 -3,-0.2 0.898 112.6 43.3 -51.5 -47.2 22.5 62.8 -4.5 75 78 A L T 3<5S- 0 0 57 -4,-3.3 -1,-0.3 -5,-0.1 -2,-0.2 0.345 116.5-117.2 -85.0 5.8 19.3 64.9 -4.1 76 79 A G T < 5S+ 0 0 65 -3,-1.8 -3,-0.2 -5,-0.2 4,-0.1 0.828 86.6 105.8 68.4 35.6 21.4 68.1 -3.6 77 80 A I >< + 0 0 11 -5,-2.7 4,-2.1 -6,-0.2 -4,-0.2 0.450 52.4 88.9-115.7 -7.8 20.5 69.1 -0.0 78 81 A A T 4 S+ 0 0 37 -6,-1.5 -5,-0.2 1,-0.2 4,-0.2 0.848 84.7 53.5 -60.1 -38.5 23.7 68.0 1.7 79 82 A E T 4 S+ 0 0 204 1,-0.2 -1,-0.2 -7,-0.2 -2,-0.1 0.861 116.6 34.9 -69.4 -44.2 25.5 71.4 1.2 80 83 A K T 4 S- 0 0 216 1,-0.2 -1,-0.2 -3,-0.2 -2,-0.2 0.751 120.7-123.3 -78.8 -27.9 22.7 73.6 2.8 81 84 A G < - 0 0 31 -4,-2.1 25,-0.5 -9,-0.1 2,-0.3 -0.386 25.0-126.5 112.8 178.3 22.1 70.8 5.2 82 85 A Y E -E 105 0B 79 -4,-0.2 2,-0.4 23,-0.1 23,-0.2 -0.960 9.8-119.7-159.2 165.5 19.4 68.5 6.6 83 86 A R E -E 104 0B 73 21,-2.7 21,-2.7 -2,-0.3 2,-0.4 -0.942 16.7-156.6-117.4 138.3 17.5 67.0 9.5 84 87 A L E -E 103 0B 47 -2,-0.4 2,-0.4 19,-0.2 19,-0.2 -0.967 16.0-178.1-111.6 131.2 17.3 63.4 10.5 85 88 A I E +E 102 0B 52 17,-2.2 17,-3.2 -2,-0.4 2,-0.4 -0.995 12.5 175.5-132.1 132.5 14.3 62.2 12.6 86 89 A T - 0 0 32 -2,-0.4 2,-0.3 15,-0.2 15,-0.1 -0.998 14.6-160.1-130.6 141.3 13.3 58.8 14.1 87 90 A N - 0 0 51 13,-0.4 2,-0.5 -2,-0.4 -37,-0.2 -0.877 8.6-157.0-121.4 146.2 10.3 58.3 16.3 88 91 A C - 0 0 39 -2,-0.3 4,-0.2 -39,-0.1 3,-0.1 -0.965 61.6 -4.8-125.8 112.8 9.3 55.6 18.9 89 92 A G S >S- 0 0 19 -2,-0.5 5,-2.2 2,-0.1 3,-0.5 0.003 84.5 -79.2 94.8 161.7 5.6 55.1 19.7 90 93 A V T > 5S+ 0 0 115 1,-0.2 3,-1.6 3,-0.2 -1,-0.1 0.811 126.1 61.4 -70.8 -33.2 2.4 56.9 18.8 91 94 A A T 3 5S+ 0 0 111 1,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.786 105.8 48.6 -62.7 -27.6 3.0 59.6 21.3 92 95 A A T 3 5S- 0 0 46 -3,-0.5 -1,-0.3 -4,-0.2 -2,-0.2 0.318 127.2-105.5 -88.7 5.9 6.1 60.4 19.2 93 96 A G T < 5 + 0 0 47 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.540 65.7 153.8 86.9 6.7 4.0 60.4 16.1 94 97 A Q < + 0 0 8 -5,-2.2 -1,-0.3 1,-0.2 3,-0.1 -0.549 10.0 165.6 -71.4 132.2 5.1 57.0 14.6 95 98 A T + 0 0 126 1,-0.3 2,-0.5 -2,-0.3 -1,-0.2 0.590 65.4 55.6-121.0 -24.8 2.4 55.5 12.5 96 99 A V S S- 0 0 36 2,-0.1 2,-1.1 -92,-0.0 -1,-0.3 -0.979 75.6-150.0-112.7 115.7 4.3 52.7 10.6 97 100 A F + 0 0 84 -2,-0.5 2,-0.4 -3,-0.1 -48,-0.1 -0.355 65.8 99.7 -93.3 53.8 6.0 50.4 13.2 98 101 A H S S- 0 0 0 -2,-1.1 -50,-0.3 -52,-0.1 -49,-0.1 -0.977 87.4-100.4-128.8 122.6 9.0 49.4 11.1 99 102 A L + 0 0 0 -52,-3.3 2,-0.3 -2,-0.4 -50,-0.2 -0.077 55.9 155.3 -44.2 124.7 12.1 51.5 12.1 100 103 A H - 0 0 17 -13,-0.2 -13,-0.4 -58,-0.2 2,-0.4 -0.997 35.6-135.9-151.1 155.2 12.9 54.4 9.8 101 104 A Y E -D 41 0B 38 -60,-2.1 -60,-3.0 -2,-0.3 2,-0.5 -0.902 20.1-137.6-103.4 138.4 14.7 57.7 9.7 102 105 A H E -DE 40 85B 32 -17,-3.2 -17,-2.2 -2,-0.4 2,-0.6 -0.882 12.1-158.9 -91.4 125.8 13.2 60.7 8.0 103 106 A L E -DE 39 84B 0 -64,-3.3 -64,-2.5 -2,-0.5 2,-0.4 -0.955 17.9-177.6-105.0 116.9 15.7 62.7 6.0 104 107 A L E +DE 38 83B 18 -21,-2.7 -21,-2.7 -2,-0.6 2,-0.3 -0.946 16.3 121.4-121.7 136.4 14.3 66.1 5.5 105 108 A G E +DE 37 82B 1 -68,-2.1 -68,-2.2 -2,-0.4 -23,-0.1 -0.957 26.3 90.0-169.9-175.0 15.8 69.1 3.6 106 109 A G S S+ 0 0 48 -25,-0.5 2,-0.3 -2,-0.3 -24,-0.1 0.479 88.6 66.8 89.2 4.7 15.3 71.6 0.8 107 110 A V S S- 0 0 80 -70,-0.1 2,-0.4 -30,-0.1 -1,-0.2 -0.988 90.0-101.1-152.7 151.0 13.8 74.2 3.0 108 111 A D - 0 0 150 -2,-0.3 -3,-0.0 1,-0.2 -28,-0.0 -0.637 34.6-179.6 -76.0 125.0 14.9 76.4 6.0 109 112 A X - 0 0 65 -2,-0.4 3,-0.2 1,-0.1 -1,-0.2 0.741 20.3-165.4-101.7 -28.0 13.6 74.8 9.2 110 113 A G - 0 0 35 1,-0.2 -1,-0.1 3,-0.0 0, 0.0 -0.078 40.6 -44.3 74.9-169.7 14.9 77.3 11.8 111 114 A P S S+ 0 0 134 0, 0.0 2,-0.7 0, 0.0 -1,-0.2 0.846 98.1 99.1 -72.9 -40.6 15.2 77.0 15.6 112 115 A K 0 0 85 1,-0.2 0, 0.0 -3,-0.2 0, 0.0 -0.313 360.0 360.0 -57.2 99.3 11.9 75.4 16.6 113 116 A I 0 0 189 -2,-0.7 -1,-0.2 0, 0.0 -3,-0.0 0.795 360.0 360.0 -78.4 360.0 12.8 71.7 17.1 114 !* 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 0.0 115 4 B L 0 0 121 0, 0.0 3,-0.1 0, 0.0 6,-0.1 0.000 360.0 360.0 360.0 145.3 15.2 61.8 -23.3 116 5 B E + 0 0 76 1,-0.2 0, 0.0 5,-0.1 0, 0.0 0.567 360.0 43.2 -78.0 -10.1 13.3 64.3 -21.1 117 6 B N S S+ 0 0 124 4,-0.0 -1,-0.2 5,-0.0 2,-0.1 0.555 77.5 115.3-112.7 -15.4 9.9 62.8 -22.1 118 7 B b > - 0 0 10 1,-0.2 4,-1.5 -3,-0.1 5,-0.1 -0.425 53.3-157.5 -50.2 117.2 10.7 59.1 -21.9 119 8 B V H > S+ 0 0 65 2,-0.2 4,-1.7 -2,-0.1 -1,-0.2 0.774 95.8 53.4 -65.8 -31.6 8.4 58.0 -19.1 120 9 B F H > S+ 0 0 13 2,-0.2 4,-2.2 1,-0.2 -1,-0.1 0.857 104.9 51.3 -73.9 -39.7 10.8 55.1 -18.7 121 10 B b H > S+ 0 0 13 2,-0.2 4,-2.9 1,-0.2 -2,-0.2 0.898 109.6 52.1 -58.8 -43.3 13.8 57.4 -18.4 122 11 B K H <>S+ 0 0 54 -4,-1.5 5,-3.4 2,-0.2 6,-0.9 0.900 109.7 48.5 -57.0 -43.9 11.9 59.2 -15.7 123 12 B I H ><5S+ 0 0 18 -4,-1.7 3,-1.0 4,-0.2 -2,-0.2 0.906 113.2 47.0 -64.1 -42.3 11.3 55.9 -13.9 124 13 B I H 3<5S+ 0 0 26 -4,-2.2 -2,-0.2 1,-0.2 -1,-0.2 0.884 112.0 50.0 -68.1 -37.9 15.0 55.1 -14.2 125 14 B K T 3<5S- 0 0 109 -4,-2.9 -1,-0.2 -5,-0.1 -2,-0.2 0.414 117.8-116.3 -77.8 2.9 15.9 58.6 -13.0 126 15 B R T < 5S+ 0 0 47 -3,-1.0 -3,-0.2 2,-0.2 -2,-0.1 0.783 82.4 123.8 64.1 32.1 13.5 58.1 -10.0 127 16 B E S - 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