==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=29-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 23-MAY-02 1GZJ . COMPND 2 MOLECULE: ENDO TYPE CELLULASE ENGI; . SOURCE 2 ORGANISM_SCIENTIFIC: THERMOASCUS AURANTIACUS; . AUTHOR L.LO LEGGIO,R.W.PICKERSGILL,S.LARSEN . 608 2 2 2 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 22163.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 434 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 92 15.1 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 6 1.0 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 . 4 0.7 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 . 36 5.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 86 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 170 28.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 10 1.6 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 6 2 0 0 0 1 1 0 0 1 0 7 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 4 4 4 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 2 0 0 0 0 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 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 2 A K 0 0 185 0, 0.0 303,-0.2 0, 0.0 302,-0.1 0.000 360.0 360.0 360.0 -78.1 54.9 19.3 17.7 2 3 A V + 0 0 51 301,-1.1 2,-0.2 300,-0.0 302,-0.1 0.919 360.0 33.7 -78.6 -47.1 52.8 18.3 20.7 3 4 A F S S- 0 0 15 300,-0.6 265,-0.2 1,-0.1 264,-0.1 -0.663 76.9-122.4-108.6 165.2 49.9 16.7 18.8 4 5 A Q S S+ 0 0 82 263,-0.6 2,-0.4 1,-0.2 264,-0.2 0.907 101.4 21.0 -69.1 -41.7 49.6 14.8 15.6 5 6 A W E +a 268 0A 0 262,-2.7 264,-1.1 2,-0.0 2,-0.3 -0.984 61.3 162.1-132.7 140.2 47.2 17.4 14.3 6 7 A F E +a 269 0A 7 -2,-0.4 39,-2.2 262,-0.2 40,-0.6 -0.890 30.6 105.1-155.2 121.1 46.5 21.0 15.2 7 8 A G E -ab 270 46A 0 262,-1.9 264,-2.6 -2,-0.3 2,-0.3 -0.761 51.7 -83.7-164.1-148.6 44.6 23.4 12.9 8 9 A S E -ab 271 47A 0 38,-1.5 40,-1.3 262,-0.3 2,-0.2 -0.976 29.3-108.6-146.3 155.7 41.5 25.3 12.1 9 10 A N E - b 0 48A 0 262,-2.9 265,-3.2 -2,-0.3 2,-0.6 -0.594 25.4-148.6 -78.9 145.5 38.1 25.1 10.4 10 11 A E E -a 274 0A 0 38,-3.4 3,-0.3 -2,-0.2 265,-0.2 -0.847 25.1-169.9-119.6 89.6 37.9 27.0 7.2 11 12 A S + 0 0 1 263,-2.4 266,-0.4 -2,-0.6 267,-0.1 -0.476 42.9 84.3 -85.5 151.3 34.3 28.0 7.0 12 13 A G > + 0 0 0 -2,-0.2 17,-1.4 263,-0.1 3,-1.4 -0.071 67.9 76.6 156.3 -46.0 32.4 29.6 4.1 13 14 A A T 3 S+ 0 0 1 37,-0.5 39,-0.5 -3,-0.3 38,-0.1 0.640 99.3 51.0 -68.9 -13.6 31.1 27.0 1.6 14 15 A E T 3 S+ 0 0 13 37,-0.2 3,-0.3 15,-0.2 -1,-0.3 0.370 84.4 120.0-103.5 1.8 28.3 26.1 4.0 15 16 A F < + 0 0 42 -3,-1.4 4,-0.1 14,-0.2 37,-0.1 -0.215 66.1 29.5 -65.0 157.2 27.1 29.6 4.6 16 17 A G > + 0 0 18 1,-0.1 3,-2.5 2,-0.1 -1,-0.2 0.918 68.2 176.5 58.0 47.8 23.5 30.7 3.7 17 18 A S T 3 S+ 0 0 59 -3,-0.3 -1,-0.1 1,-0.3 -2,-0.1 0.740 73.7 63.1 -53.5 -28.4 22.1 27.2 4.3 18 19 A Q T 3 S+ 0 0 148 1,-0.2 2,-0.8 2,-0.0 -1,-0.3 0.622 91.3 75.4 -75.0 -12.0 18.6 28.4 3.6 19 20 A N S < S- 0 0 65 -3,-2.5 -1,-0.2 2,-0.1 8,-0.0 -0.834 77.7-152.0-107.3 99.1 19.6 29.3 0.0 20 21 A L S S- 0 0 59 -2,-0.8 35,-0.0 1,-0.2 3,-0.0 -0.968 79.5 -1.2-122.3 132.6 19.9 26.2 -2.1 21 22 A P S S+ 0 0 99 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 -0.954 102.1 179.9 -68.1 -24.5 21.6 25.8 -4.5 22 23 A G - 0 0 18 -4,-0.1 2,-0.5 1,-0.1 -2,-0.1 -0.075 31.3 -83.1 84.5 169.1 22.6 29.4 -3.7 23 24 A V >>> - 0 0 77 -3,-0.0 4,-3.1 -4,-0.0 3,-1.9 -0.959 34.8-122.9-120.2 125.9 25.0 31.6 -5.5 24 25 A E B 345S+j 28 0B 96 -2,-0.5 5,-0.2 1,-0.3 -2,-0.0 -0.384 99.4 25.6 -63.8 135.4 28.8 31.6 -5.0 25 26 A G T 345S+ 0 0 46 3,-3.3 -1,-0.3 -2,-0.1 4,-0.1 0.209 129.3 45.1 95.4 -15.5 30.1 35.0 -4.0 26 27 A K T <45S+ 0 0 153 -3,-1.9 -2,-0.2 2,-0.3 3,-0.1 0.665 125.3 19.8-123.6 -48.8 26.7 36.0 -2.5 27 28 A D T <5S+ 0 0 32 -4,-3.1 2,-0.3 1,-0.3 -3,-0.2 0.792 133.2 3.7 -94.4 -35.0 25.3 33.2 -0.4 28 29 A Y B < -j 24 0B 24 -5,-1.0 -3,-3.3 -14,-0.1 2,-0.3 -0.939 59.9-162.6-146.6 166.8 28.6 31.3 0.2 29 30 A I - 0 0 36 -17,-1.4 -14,-0.2 -2,-0.3 -15,-0.2 -0.992 20.6-118.3-151.8 151.9 32.3 31.5 -0.5 30 31 A W - 0 0 19 -2,-0.3 -19,-0.1 -18,-0.2 43,-0.0 -0.630 44.1 -85.9 -93.8 153.5 35.3 29.2 -0.5 31 32 A P - 0 0 8 0, 0.0 -1,-0.1 0, 0.0 -19,-0.1 -0.112 41.9-112.4 -53.3 150.5 38.4 29.6 1.8 32 33 A D >> - 0 0 55 1,-0.1 4,-1.9 2,-0.0 3,-0.6 -0.785 16.1-154.9 -91.1 114.7 41.2 31.8 0.7 33 34 A P H 3> S+ 0 0 56 0, 0.0 4,-2.0 0, 0.0 -1,-0.1 0.793 92.6 62.5 -58.2 -27.4 44.4 29.8 -0.0 34 35 A N H 3> S+ 0 0 114 1,-0.2 4,-1.0 2,-0.2 -2,-0.0 0.911 108.3 38.7 -65.9 -43.6 46.5 32.9 0.7 35 36 A T H <> S+ 0 0 21 -3,-0.6 4,-1.8 2,-0.2 -1,-0.2 0.783 111.3 58.9 -78.1 -27.7 45.4 33.1 4.4 36 37 A I H X S+ 0 0 2 -4,-1.9 4,-2.0 1,-0.2 -2,-0.2 0.924 103.0 54.5 -64.0 -41.1 45.5 29.3 4.7 37 38 A D H X S+ 0 0 54 -4,-2.0 4,-1.9 1,-0.2 -1,-0.2 0.874 104.2 54.7 -59.2 -37.4 49.1 29.6 3.8 38 39 A T H X S+ 0 0 48 -4,-1.0 4,-0.8 1,-0.2 -1,-0.2 0.907 107.8 48.5 -64.0 -41.6 49.6 32.1 6.6 39 40 A L H <>S+ 0 0 0 -4,-1.8 5,-1.9 1,-0.2 4,-0.4 0.855 109.2 53.6 -68.0 -32.6 48.2 29.6 9.1 40 41 A I H ><5S+ 0 0 39 -4,-2.0 3,-1.2 1,-0.2 -1,-0.2 0.871 104.0 54.9 -68.8 -35.9 50.4 26.9 7.8 41 42 A S H 3<5S+ 0 0 94 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.745 103.2 58.5 -68.5 -20.5 53.5 29.1 8.3 42 43 A K T 3<5S- 0 0 98 -4,-0.8 -1,-0.3 -3,-0.3 -2,-0.2 0.611 129.1 -95.8 -82.5 -14.0 52.3 29.4 11.9 43 44 A G T < 5S+ 0 0 38 -3,-1.2 -3,-0.2 -4,-0.4 2,-0.2 0.377 75.9 140.0 117.4 -5.5 52.5 25.7 12.3 44 45 A M < - 0 0 2 -5,-1.9 -1,-0.3 1,-0.1 -37,-0.2 -0.501 23.2-179.9 -72.4 140.9 49.0 24.4 11.7 45 46 A N + 0 0 48 -39,-2.2 41,-2.7 -2,-0.2 2,-0.3 0.190 56.7 56.5-128.9 17.0 48.8 21.2 9.8 46 47 A I E -bc 7 86A 0 -40,-0.6 -38,-1.5 39,-0.2 2,-0.4 -0.982 52.4-174.0-151.3 136.4 45.1 20.4 9.4 47 48 A F E -bc 8 87A 0 39,-2.4 41,-2.8 -2,-0.3 2,-0.5 -0.987 14.3-148.2-136.0 126.3 42.2 22.3 8.0 48 49 A R E -bc 9 88A 0 -40,-1.3 -38,-3.4 -2,-0.4 41,-0.2 -0.819 12.3-160.2 -95.2 126.7 38.5 21.3 8.2 49 50 A V E - c 0 89A 0 39,-3.3 41,-2.2 -2,-0.5 -38,-0.1 -0.873 3.8-156.6-113.1 101.5 36.4 22.4 5.2 50 51 A P E + c 0 90A 0 0, 0.0 -37,-0.5 0, 0.0 2,-0.3 -0.451 21.2 163.1 -73.8 147.4 32.6 22.5 5.7 51 52 A F E - c 0 91A 0 39,-2.0 41,-2.4 -38,-0.1 2,-0.4 -0.955 38.4-102.3-154.8 162.2 30.4 22.2 2.7 52 53 A M >> - 0 0 13 -39,-0.5 4,-1.6 -2,-0.3 3,-0.7 -0.805 14.5-144.3 -97.2 133.7 26.7 21.4 2.1 53 54 A M H 3> S+ 0 0 0 -2,-0.4 4,-3.1 1,-0.2 -1,-0.1 0.893 101.6 56.2 -57.3 -41.3 25.7 18.0 0.8 54 55 A E H 34 S+ 0 0 9 1,-0.2 -1,-0.2 2,-0.2 5,-0.2 0.764 107.1 48.5 -65.3 -26.5 22.9 19.6 -1.2 55 56 A R H <4 S+ 0 0 5 -3,-0.7 14,-0.2 2,-0.1 -1,-0.2 0.802 116.3 42.4 -83.3 -30.1 25.3 21.9 -3.1 56 57 A L H < S+ 0 0 4 -4,-1.6 10,-2.8 1,-0.3 -2,-0.2 0.907 133.0 18.5 -81.0 -44.7 27.7 19.1 -3.9 57 58 A V S < S- 0 0 0 -4,-3.1 -1,-0.3 8,-0.3 6,-0.1 -0.782 89.5-152.9-130.4 86.3 25.1 16.5 -4.9 58 59 A P - 0 0 36 0, 0.0 2,-2.9 0, 0.0 5,-0.2 -0.171 61.2 -7.6 -61.9 149.5 21.8 18.2 -5.6 59 60 A N S S+ 0 0 141 -5,-0.2 2,-0.4 2,-0.1 -5,-0.1 -0.234 130.9 33.6 65.0 -54.5 18.3 16.8 -5.3 60 61 A S > - 0 0 50 -2,-2.9 3,-2.0 4,-0.1 0, 0.0 -0.998 68.4-142.6-133.8 131.7 19.3 13.2 -4.6 61 62 A M T 3 S+ 0 0 16 -2,-0.4 -1,-0.1 1,-0.3 -2,-0.1 0.604 104.5 58.1 -69.4 -7.0 22.4 12.1 -2.6 62 63 A T T 3 S+ 0 0 60 48,-0.1 -1,-0.3 2,-0.0 -3,-0.1 0.336 94.9 93.1 -99.8 5.2 22.7 9.2 -5.0 63 64 A G S < S- 0 0 26 -3,-2.0 -4,-0.1 1,-0.2 51,-0.1 -0.023 87.1 -70.5 -86.5-168.9 23.0 11.5 -8.0 64 65 A S - 0 0 103 1,-0.1 -1,-0.2 -6,-0.1 -4,-0.1 -0.568 52.3-107.2 -85.0 148.4 25.8 13.1 -9.9 65 66 A P - 0 0 32 0, 0.0 -8,-0.3 0, 0.0 -9,-0.1 -0.313 32.5-104.7 -71.8 157.9 27.9 15.9 -8.2 66 67 A D > - 0 0 60 -10,-2.8 4,-2.6 -11,-0.2 5,-0.3 -0.753 29.1-145.9 -82.2 116.5 27.6 19.5 -9.3 67 68 A P H > S+ 0 0 97 0, 0.0 4,-2.1 0, 0.0 -1,-0.2 0.851 92.7 49.6 -52.3 -40.7 30.8 20.1 -11.4 68 69 A N H > S+ 0 0 126 2,-0.2 4,-1.5 1,-0.2 5,-0.1 0.930 114.8 40.5 -67.9 -47.8 31.2 23.8 -10.4 69 70 A Y H > S+ 0 0 3 -14,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.909 116.4 52.1 -67.4 -40.6 30.8 23.3 -6.6 70 71 A L H X S+ 0 0 21 -4,-2.6 4,-2.6 1,-0.2 5,-0.2 0.886 104.3 57.9 -61.3 -39.7 32.9 20.1 -6.8 71 72 A A H X S+ 0 0 52 -4,-2.1 4,-2.4 -5,-0.3 -1,-0.2 0.906 108.1 45.0 -58.5 -43.7 35.6 22.1 -8.7 72 73 A D H X S+ 0 0 61 -4,-1.5 4,-2.2 2,-0.2 -1,-0.2 0.817 110.6 53.7 -71.7 -30.9 36.0 24.6 -5.9 73 74 A L H X S+ 0 0 0 -4,-1.7 4,-2.5 2,-0.2 -2,-0.2 0.932 112.1 45.5 -67.1 -43.7 36.0 21.8 -3.2 74 75 A I H X S+ 0 0 49 -4,-2.6 4,-2.7 1,-0.2 5,-0.2 0.920 111.8 51.4 -64.1 -44.8 38.8 20.1 -5.1 75 76 A A H X S+ 0 0 55 -4,-2.4 4,-1.8 -5,-0.2 -1,-0.2 0.894 112.2 46.9 -59.5 -41.9 40.7 23.4 -5.6 76 77 A T H X S+ 0 0 11 -4,-2.2 4,-1.4 2,-0.2 -2,-0.2 0.921 112.2 49.4 -66.7 -46.0 40.5 24.1 -1.9 77 78 A V H X S+ 0 0 0 -4,-2.5 4,-2.8 1,-0.2 3,-0.2 0.924 112.6 47.0 -60.2 -46.1 41.6 20.6 -0.9 78 79 A N H X S+ 0 0 54 -4,-2.7 4,-2.6 1,-0.2 5,-0.2 0.866 105.1 59.3 -65.2 -36.9 44.6 20.6 -3.2 79 80 A A H < S+ 0 0 28 -4,-1.8 4,-0.3 -5,-0.2 -1,-0.2 0.876 113.8 40.6 -58.5 -35.7 45.6 24.1 -2.0 80 81 A I H ><>S+ 0 0 0 -4,-1.4 5,-1.6 -3,-0.2 3,-1.0 0.946 117.6 43.3 -78.2 -51.9 45.9 22.6 1.4 81 82 A T H ><5S+ 0 0 14 -4,-2.8 3,-1.3 1,-0.2 -2,-0.2 0.743 103.0 65.3 -70.4 -23.7 47.4 19.2 0.7 82 83 A Q T 3<5S+ 0 0 156 -4,-2.6 -1,-0.2 1,-0.3 -2,-0.1 0.741 101.1 53.6 -69.4 -19.3 50.0 20.6 -1.8 83 84 A K T < 5S- 0 0 117 -3,-1.0 -1,-0.3 -4,-0.3 -2,-0.2 0.467 125.0-106.5 -90.4 -4.5 51.5 22.3 1.2 84 85 A G T < 5S+ 0 0 48 -3,-1.3 -3,-0.2 1,-0.3 2,-0.2 0.507 80.3 125.1 92.8 4.5 51.7 19.1 3.1 85 86 A A < - 0 0 2 -5,-1.6 -1,-0.3 1,-0.1 2,-0.3 -0.570 63.5-107.0 -94.6 160.8 48.8 19.8 5.5 86 87 A Y E -c 46 0A 54 -41,-2.7 -39,-2.4 -2,-0.2 2,-0.5 -0.658 25.4-152.9 -88.4 143.2 45.7 17.6 6.0 87 88 A A E -cd 47 125A 0 37,-2.3 39,-3.0 -2,-0.3 2,-0.6 -0.973 3.1-153.4-119.1 122.9 42.3 18.6 4.6 88 89 A V E -cd 48 126A 0 -41,-2.8 -39,-3.3 -2,-0.5 2,-0.7 -0.864 8.2-148.1 -98.9 118.9 39.1 17.3 6.2 89 90 A V E -cd 49 127A 0 37,-2.8 39,-2.2 -2,-0.6 -41,-0.1 -0.788 21.9-172.0 -87.7 114.4 36.2 17.1 3.9 90 91 A D E -c 50 0A 0 -41,-2.2 -39,-2.0 -2,-0.7 2,-1.4 -0.886 24.6-155.6-119.8 104.1 33.1 17.9 6.0 91 92 A P E -c 51 0A 0 0, 0.0 2,-2.3 0, 0.0 40,-2.0 -0.643 21.7-154.7 -74.5 100.0 29.5 17.5 4.8 92 93 A H + 0 0 11 -41,-2.4 38,-0.1 -2,-1.4 -2,-0.0 -0.381 52.3 121.2 -78.0 63.3 28.2 20.1 7.4 93 94 A N > - 0 0 6 -2,-2.3 3,-1.8 -41,-0.1 -1,-0.2 0.447 68.7-130.4-113.3 -0.2 24.7 18.6 7.5 94 95 A Y T 3 S- 0 0 77 37,-1.2 40,-0.5 -3,-0.3 38,-0.1 0.808 75.2 -61.5 55.7 32.5 23.7 17.5 11.0 95 96 A G T 3 S+ 0 0 0 1,-0.2 7,-2.6 38,-0.2 2,-0.3 0.701 115.1 111.9 68.0 20.8 22.6 14.1 9.6 96 97 A R E < -K 101 0C 31 -3,-1.8 2,-0.4 5,-0.3 5,-0.2 -0.945 50.9-161.0-129.9 147.9 20.0 15.8 7.5 97 98 A Y E > S-K 100 0C 23 3,-2.7 3,-1.1 -2,-0.3 -36,-0.0 -0.990 88.5 -8.3-129.3 118.9 19.5 16.3 3.7 98 99 A Y T 3 S- 0 0 91 -2,-0.4 -1,-0.2 1,-0.2 3,-0.1 0.907 131.7 -60.4 55.4 42.5 17.1 19.1 2.6 99 100 A N T 3 S+ 0 0 149 1,-0.2 2,-0.4 -6,-0.1 -1,-0.2 0.645 115.1 113.0 58.9 23.9 16.3 19.3 6.3 100 101 A S E < S-K 97 0C 78 -3,-1.1 -3,-2.7 0, 0.0 -1,-0.2 -0.968 77.5 -99.5-121.7 138.2 15.0 15.7 6.6 101 102 A I E -K 96 0C 42 -2,-0.4 2,-1.0 -5,-0.2 -5,-0.3 -0.281 35.7-116.2 -56.4 135.8 16.8 13.1 8.6 102 103 A I + 0 0 6 -7,-2.6 -1,-0.1 1,-0.2 42,-0.1 -0.672 45.6 166.5 -75.8 104.8 19.0 10.8 6.4 103 104 A S + 0 0 94 -2,-1.0 -1,-0.2 1,-0.1 -2,-0.1 0.413 49.9 78.8-103.8 0.5 17.2 7.5 7.1 104 105 A S > - 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