==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 27-FEB-03 1HJS . COMPND 2 MOLECULE: BETA-1,4-GALACTANASE; . SOURCE 2 ORGANISM_SCIENTIFIC: THIELAVIA HETEROTHALLICA; . AUTHOR J.LE NOURS,C.RYTTERSGAARD,L.LO LEGGIO,P.R.OSTERGAARD, . 1328 4 4 4 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 48172.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 948 71.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 188 14.2 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 44 3.3 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 4 0.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 8 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 4 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 . 4 0.3 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 . 84 6.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 180 13.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 368 27.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 24 1.8 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 4 4 0 0 0 0 4 4 0 4 8 0 0 0 0 4 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 8 0 12 8 8 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 . 16 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 0 0 0 ANTIPARALLEL BRIDGES PER LADDER . 4 4 0 0 0 0 0 4 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 1 A A 0 0 106 0, 0.0 2,-0.2 0, 0.0 331,-0.0 0.000 360.0 360.0 360.0 -59.8 38.3 3.8 17.9 2 2 A L - 0 0 8 1,-0.1 290,-0.2 2,-0.0 3,-0.1 -0.448 360.0-154.8 -72.5 140.4 35.0 3.3 19.7 3 3 A T S S+ 0 0 71 288,-1.5 2,-0.6 1,-0.2 289,-0.2 0.898 87.5 43.4 -78.1 -42.5 31.8 3.6 17.7 4 4 A Y E +a 292 0A 18 287,-2.8 289,-1.9 2,-0.0 2,-0.7 -0.919 60.8 175.6-111.4 115.9 29.8 4.5 20.8 5 5 A R E +a 293 0A 69 -2,-0.6 37,-2.8 287,-0.2 38,-1.2 -0.928 36.3 142.2-114.9 99.5 31.2 7.0 23.3 6 6 A G E -ab 294 43A 0 287,-2.8 289,-2.5 -2,-0.7 2,-0.3 -0.759 43.8-148.6-139.2-176.3 28.5 7.5 25.9 7 7 A V E -ab 295 44A 0 36,-1.2 38,-2.6 287,-0.3 2,-0.7 -0.957 31.7-116.3-144.1 156.1 27.0 8.0 29.3 8 8 A D E +ab 296 45A 0 287,-2.5 289,-1.2 -2,-0.3 38,-0.2 -0.901 35.7 172.1 -95.6 117.4 23.7 7.0 30.9 9 9 A W > + 0 0 4 36,-1.5 3,-2.7 -2,-0.7 37,-0.1 0.102 27.4 132.8-115.3 22.9 22.1 10.3 31.6 10 10 A S T > + 0 0 0 35,-0.6 3,-0.5 1,-0.3 4,-0.3 0.779 67.6 57.5 -41.8 -43.9 18.7 9.0 32.7 11 11 A S T 3> S+ 0 0 1 1,-0.2 4,-2.8 -3,-0.2 -1,-0.3 0.456 74.4 107.8 -72.4 -1.5 18.5 11.1 35.9 12 12 A V H <> S+ 0 0 1 -3,-2.7 4,-2.5 1,-0.2 -1,-0.2 0.883 83.4 37.6 -44.5 -56.2 18.8 14.4 33.9 13 13 A V H <> S+ 0 0 17 -3,-0.5 4,-2.5 2,-0.2 -1,-0.2 0.862 113.8 56.8 -68.0 -34.7 15.2 15.6 34.3 14 14 A V H > S+ 0 0 36 -4,-0.3 4,-0.7 1,-0.2 -1,-0.2 0.934 112.7 42.4 -60.5 -43.3 15.0 14.3 37.9 15 15 A E H <>S+ 0 0 3 -4,-2.8 5,-2.5 2,-0.2 3,-0.3 0.886 111.7 52.3 -71.0 -40.7 18.0 16.4 38.7 16 16 A E H ><5S+ 0 0 64 -4,-2.5 3,-1.6 -5,-0.3 -2,-0.2 0.912 109.8 50.6 -62.5 -39.5 16.9 19.5 36.8 17 17 A R H 3<5S+ 0 0 180 -4,-2.5 -1,-0.3 1,-0.3 -2,-0.2 0.731 104.5 58.8 -69.1 -21.3 13.5 19.3 38.7 18 18 A A T 3<5S- 0 0 60 -4,-0.7 -1,-0.3 -3,-0.3 -2,-0.2 0.363 129.8 -96.4 -87.7 4.1 15.6 19.1 41.9 19 19 A G T < 5S+ 0 0 64 -3,-1.6 2,-0.3 1,-0.3 -3,-0.2 0.473 70.4 154.0 97.9 2.8 17.1 22.4 41.0 20 20 A V < - 0 0 17 -5,-2.5 2,-0.6 -6,-0.1 -1,-0.3 -0.487 25.7-163.8 -70.8 129.6 20.4 21.3 39.4 21 21 A S - 0 0 60 298,-0.4 2,-0.2 -2,-0.3 -1,-0.1 -0.930 14.7-145.0-115.4 104.9 21.8 23.8 37.0 22 22 A Y - 0 0 9 -2,-0.6 8,-2.2 8,-0.1 2,-0.3 -0.443 17.1-170.4 -75.1 142.4 24.4 22.1 34.8 23 23 A K B -Ij 29 321B 47 297,-2.8 299,-2.9 6,-0.3 6,-0.2 -0.962 19.7-120.4-134.0 148.8 27.5 24.0 33.6 24 24 A N > - 0 0 20 4,-2.4 3,-2.0 -2,-0.3 11,-0.0 -0.130 49.3 -84.0 -74.8 178.4 30.2 23.4 31.1 25 25 A T T 3 S+ 0 0 64 1,-0.3 -1,-0.1 2,-0.2 299,-0.1 0.703 130.6 57.0 -60.1 -22.0 33.9 23.2 32.1 26 26 A N T 3 S- 0 0 131 2,-0.1 -1,-0.3 3,-0.0 3,-0.1 0.549 122.1-108.4 -83.8 -8.9 34.2 27.1 31.9 27 27 A G S < S+ 0 0 28 -3,-2.0 2,-0.5 1,-0.3 -2,-0.2 0.667 71.2 146.2 90.4 17.3 31.4 27.2 34.4 28 28 A N - 0 0 99 1,-0.0 -4,-2.4 0, 0.0 -1,-0.3 -0.797 54.6-114.7 -93.7 125.1 28.8 28.4 31.8 29 29 A A B +I 23 0B 74 -2,-0.5 -6,-0.3 -6,-0.2 -7,-0.1 -0.287 52.5 152.4 -55.6 133.0 25.2 27.3 32.3 30 30 A Q - 0 0 69 -8,-2.2 -8,-0.1 -6,-0.0 5,-0.1 -0.976 52.2 -82.2-162.5 149.4 24.3 25.0 29.4 31 31 A P >> - 0 0 62 0, 0.0 4,-1.9 0, 0.0 3,-0.8 -0.331 41.4-124.1 -58.2 138.3 21.9 22.1 28.8 32 32 A L H 3> S+ 0 0 2 1,-0.3 4,-3.0 2,-0.2 5,-0.2 0.890 109.6 56.6 -50.7 -45.5 23.4 18.8 29.9 33 33 A E H 3> S+ 0 0 16 1,-0.2 4,-2.3 2,-0.2 -1,-0.3 0.861 108.6 47.3 -57.4 -36.0 23.0 17.2 26.5 34 34 A N H <> S+ 0 0 55 -3,-0.8 4,-2.3 2,-0.2 -1,-0.2 0.850 110.5 51.7 -74.2 -34.3 25.0 20.1 24.9 35 35 A I H X S+ 0 0 0 -4,-1.9 4,-1.3 2,-0.2 -2,-0.2 0.940 111.8 47.5 -65.3 -46.0 27.7 19.8 27.6 36 36 A L H ><>S+ 0 0 2 -4,-3.0 5,-2.0 1,-0.2 3,-0.6 0.936 112.6 48.3 -60.1 -47.4 28.0 16.0 26.9 37 37 A A H ><5S+ 0 0 36 -4,-2.3 3,-1.6 1,-0.2 -1,-0.2 0.898 108.2 54.7 -60.4 -41.4 28.1 16.6 23.1 38 38 A A H 3<5S+ 0 0 60 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.769 106.4 53.6 -64.8 -25.3 30.8 19.2 23.5 39 39 A N T <<5S- 0 0 10 -4,-1.3 290,-0.3 -3,-0.6 -1,-0.3 0.201 128.2 -90.4 -96.6 16.7 32.9 16.8 25.5 40 40 A G T < 5S+ 0 0 12 -3,-1.6 -3,-0.2 1,-0.3 2,-0.1 0.301 77.0 141.9 99.2 -11.5 32.9 14.0 22.9 41 41 A V < + 0 0 5 -5,-2.0 -1,-0.3 -6,-0.2 -35,-0.2 -0.443 17.9 171.9 -66.0 135.2 29.8 12.0 23.9 42 42 A N + 0 0 42 -37,-2.8 33,-2.9 1,-0.3 2,-0.3 0.421 62.1 39.4-123.2 -2.2 27.9 10.7 20.9 43 43 A T E -bc 6 75A 5 -38,-1.2 -36,-1.2 31,-0.3 2,-0.4 -0.994 61.1-156.3-150.6 138.5 25.4 8.4 22.5 44 44 A V E -bc 7 76A 0 31,-2.6 33,-2.9 -2,-0.3 2,-0.4 -0.950 11.7-144.7-119.3 138.6 23.2 8.5 25.7 45 45 A R E -bc 8 77A 0 -38,-2.6 -36,-1.5 -2,-0.4 -35,-0.6 -0.790 17.0-171.2 -99.0 142.0 21.8 5.5 27.5 46 46 A Q E - c 0 78A 0 31,-2.6 33,-3.1 -2,-0.4 2,-0.3 -0.994 18.2-134.1-139.2 130.2 18.4 5.7 29.2 47 47 A R E - c 0 79A 2 -2,-0.4 2,-0.5 31,-0.2 33,-0.2 -0.654 19.4-156.5 -84.1 136.5 16.6 3.3 31.5 48 48 A V E - c 0 80A 0 31,-2.9 33,-2.3 -2,-0.3 34,-0.5 -0.959 7.0-169.1-117.7 123.6 13.0 2.6 30.7 49 49 A W - 0 0 17 8,-3.0 10,-0.4 -2,-0.5 35,-0.2 -0.815 21.5-131.7-108.0 151.4 10.6 1.3 33.3 50 50 A V S S- 0 0 14 33,-2.5 9,-0.4 -2,-0.3 34,-0.2 0.989 86.0 -12.4 -67.0 -66.1 7.1 0.1 32.5 51 51 A N S S- 0 0 109 7,-0.1 -1,-0.2 8,-0.1 33,-0.1 -0.347 70.8-178.2-137.5 57.7 4.7 1.8 35.0 52 52 A P > - 0 0 13 0, 0.0 3,-1.4 0, 0.0 33,-0.1 -0.329 30.8-129.3 -59.2 136.5 6.7 3.5 37.7 53 53 A A T 3 S+ 0 0 115 1,-0.3 31,-0.0 31,-0.1 0, 0.0 0.906 107.2 40.8 -53.5 -49.0 4.4 5.2 40.2 54 54 A D T 3 S- 0 0 114 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.404 109.7-122.2 -83.6 4.2 6.1 8.6 40.1 55 55 A G X + 0 0 18 -3,-1.4 3,-2.1 1,-0.2 6,-0.4 0.236 60.4 145.7 78.5 -16.3 6.6 8.4 36.4 56 56 A N T 3 S+ 0 0 30 1,-0.3 -1,-0.2 5,-0.1 -2,-0.1 -0.369 75.2 6.0 -59.6 130.8 10.3 8.8 36.5 57 57 A Y T 3 S+ 0 0 12 1,-0.2 -8,-3.0 -47,-0.2 -1,-0.3 0.562 96.0 135.4 73.0 11.5 12.0 6.7 33.7 58 58 A N S <> S- 0 0 38 -3,-2.1 4,-2.2 -10,-0.2 -1,-0.2 -0.283 75.3 -89.9 -79.6 177.4 8.6 5.7 32.1 59 59 A L H > S+ 0 0 22 -9,-0.4 4,-2.5 -10,-0.4 5,-0.2 0.879 126.9 50.8 -58.1 -41.5 8.3 5.9 28.3 60 60 A D H > S+ 0 0 120 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.916 109.9 50.9 -61.6 -43.0 7.0 9.5 28.3 61 61 A Y H > S+ 0 0 15 -6,-0.4 4,-1.8 1,-0.2 -1,-0.2 0.921 113.3 46.3 -58.8 -44.8 9.9 10.6 30.4 62 62 A N H X S+ 0 0 0 -4,-2.2 4,-2.2 2,-0.2 -2,-0.2 0.835 109.2 52.3 -69.4 -35.5 12.3 8.8 28.0 63 63 A I H X S+ 0 0 20 -4,-2.5 4,-2.1 2,-0.2 -1,-0.2 0.914 107.9 54.3 -67.9 -38.8 10.7 10.2 24.9 64 64 A A H X S+ 0 0 52 -4,-2.3 4,-1.2 1,-0.2 -2,-0.2 0.940 115.5 36.3 -60.6 -49.1 11.1 13.7 26.3 65 65 A I H X S+ 0 0 0 -4,-1.8 4,-2.4 1,-0.2 -1,-0.2 0.817 111.8 60.6 -76.7 -26.6 14.8 13.5 27.0 66 66 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 1,-0.2 -1,-0.2 0.895 103.2 51.9 -64.2 -38.8 15.4 11.4 23.8 67 67 A K H X S+ 0 0 114 -4,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.896 110.1 49.2 -62.6 -39.1 14.1 14.3 21.8 68 68 A R H X S+ 0 0 63 -4,-1.2 4,-0.9 2,-0.2 -2,-0.2 0.896 110.8 49.3 -67.2 -40.1 16.6 16.6 23.6 69 69 A A H ><>S+ 0 0 0 -4,-2.4 5,-2.7 1,-0.2 3,-0.9 0.936 110.2 51.2 -63.4 -46.8 19.4 14.2 23.0 70 70 A K H ><5S+ 0 0 115 -4,-2.8 3,-1.7 1,-0.3 -2,-0.2 0.894 106.6 54.0 -56.4 -43.3 18.5 14.0 19.3 71 71 A A H 3<5S+ 0 0 92 -4,-2.1 -1,-0.3 1,-0.3 -2,-0.2 0.727 107.0 52.3 -65.7 -21.4 18.5 17.8 19.1 72 72 A A T <<5S- 0 0 18 -4,-0.9 -1,-0.3 -3,-0.9 -2,-0.2 0.370 122.9-107.2 -94.5 3.9 22.0 17.8 20.5 73 73 A G T < 5S+ 0 0 66 -3,-1.7 2,-0.4 1,-0.3 -3,-0.2 0.691 73.8 140.9 79.5 20.4 23.1 15.3 17.8 74 74 A L < - 0 0 8 -5,-2.7 -1,-0.3 -6,-0.2 -31,-0.3 -0.780 48.7-130.1-100.8 138.3 23.3 12.4 20.2 75 75 A G E -c 43 0A 21 -33,-2.9 -31,-2.6 -2,-0.4 2,-0.4 -0.391 25.6-126.5 -77.0 162.2 22.3 8.8 19.5 76 76 A V E -c 44 0A 7 50,-0.3 52,-1.9 -33,-0.2 53,-1.3 -0.950 16.2-165.4-121.3 133.6 20.0 7.1 21.9 77 77 A Y E -cd 45 129A 0 -33,-2.9 -31,-2.6 -2,-0.4 2,-0.5 -0.956 16.0-153.8-114.5 108.8 20.4 3.7 23.6 78 78 A I E -cd 46 130A 0 51,-2.6 53,-2.5 -2,-0.6 2,-0.7 -0.763 5.0-163.1 -89.0 124.8 17.2 2.5 25.2 79 79 A D E -cd 47 131A 0 -33,-3.1 -31,-2.9 -2,-0.5 2,-0.5 -0.863 5.5-158.2-111.3 96.6 17.6 0.1 28.2 80 80 A F E -cd 48 132A 1 51,-1.7 53,-1.1 -2,-0.7 -31,-0.1 -0.645 11.6-176.0 -75.3 119.8 14.4 -1.7 28.9 81 81 A H - 0 0 6 -33,-2.3 53,-0.3 -2,-0.5 -1,-0.2 0.617 26.9-143.9 -88.1 -14.1 14.4 -3.0 32.5 82 82 A Y + 0 0 0 -34,-0.5 59,-0.3 1,-0.2 2,-0.3 0.931 69.5 88.2 47.9 51.1 11.0 -4.7 31.9 83 83 A S S S- 0 0 0 -35,-0.3 -33,-2.5 11,-0.1 -1,-0.2 -0.944 87.7-116.9-162.5 165.1 10.1 -3.8 35.4 84 84 A D S S+ 0 0 33 9,-0.4 2,-0.2 -2,-0.3 -31,-0.1 0.538 100.2 19.1 -87.7 -6.8 8.4 -0.9 37.2 85 85 A T S S- 0 0 59 8,-0.3 -35,-0.1 1,-0.1 8,-0.1 -0.796 112.2 -29.1-146.1-173.7 11.6 -0.4 39.1 86 86 A W - 0 0 97 -2,-0.2 2,-0.5 1,-0.1 7,-0.4 -0.133 53.4-157.4 -47.3 126.9 15.4 -1.1 39.1 87 87 A A + 0 0 2 5,-0.1 5,-0.2 -4,-0.1 -1,-0.1 -0.941 29.7 136.5-112.6 128.6 16.2 -4.4 37.5 88 88 A D B > S-K 91 0C 45 3,-2.7 3,-1.6 -2,-0.5 47,-0.1 -0.881 70.5 -72.1-152.6-178.7 19.5 -6.1 38.4 89 89 A P T 3 S+ 0 0 19 0, 0.0 3,-0.1 0, 0.0 46,-0.0 0.700 133.7 41.4 -58.0 -18.0 20.7 -9.7 39.1 90 90 A A T 3 S+ 0 0 60 1,-0.2 2,-0.3 0, 0.0 -3,-0.0 0.423 119.8 43.0-107.9 -1.4 19.0 -9.6 42.5 91 91 A H B < +K 88 0C 98 -3,-1.6 -3,-2.7 2,-0.0 -1,-0.2 -0.888 43.4 149.6-150.4 115.2 15.8 -7.9 41.3 92 92 A Q - 0 0 0 -2,-0.3 50,-2.4 -5,-0.2 2,-0.3 -0.520 32.2-173.0-139.4 61.8 13.7 -8.6 38.2 93 93 A T B -l 142 0D 79 -7,-0.4 -9,-0.4 48,-0.2 -8,-0.3 -0.440 27.8-111.9 -68.9 125.8 10.3 -7.6 39.5 94 94 A M - 0 0 32 48,-0.5 -10,-0.2 -2,-0.3 -11,-0.1 -0.227 36.7-106.3 -54.7 134.2 7.3 -8.3 37.3 95 95 A P > - 0 0 2 0, 0.0 3,-1.9 0, 0.0 -1,-0.1 -0.403 47.7 -93.7 -62.6 143.9 5.7 -5.1 36.1 96 96 A A T 3 S+ 0 0 69 1,-0.2 -13,-0.0 -3,-0.1 -3,-0.0 -0.322 111.0 21.1 -60.0 138.8 2.4 -4.6 37.9 97 97 A G T 3 S+ 0 0 83 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.277 91.5 127.6 88.3 -12.9 -0.5 -6.1 35.9 98 98 A W < - 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