==== 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 1HJU . 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) . 47150.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 942 70.9 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 . 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 . 86 6.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 179 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 366 27.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 23 1.7 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 97 0, 0.0 2,-0.1 0, 0.0 331,-0.0 0.000 360.0 360.0 360.0 -52.1 16.3 -3.5 17.4 2 2 A L - 0 0 7 1,-0.1 290,-0.2 2,-0.0 289,-0.1 -0.361 360.0-154.4 -64.4 137.4 19.4 -3.0 19.5 3 3 A T S S+ 0 0 70 288,-1.4 2,-0.6 1,-0.2 289,-0.2 0.891 85.7 43.0 -76.8 -41.4 22.7 -3.3 17.6 4 4 A Y E +a 292 0A 19 287,-2.8 289,-1.8 2,-0.0 2,-0.6 -0.931 59.5 174.2-113.7 119.0 24.7 -4.2 20.7 5 5 A R E +a 293 0A 66 -2,-0.6 37,-2.9 287,-0.2 38,-1.2 -0.925 36.8 136.1-119.0 98.5 23.2 -6.6 23.2 6 6 A G E -ab 294 43A 0 287,-2.6 289,-2.3 -2,-0.6 2,-0.3 -0.747 44.1-144.6-141.4-173.9 26.0 -7.1 25.8 7 7 A V E -ab 295 44A 0 36,-1.3 38,-2.5 287,-0.3 2,-0.8 -0.966 31.3-114.8-146.9 156.8 27.5 -7.5 29.2 8 8 A D E +ab 296 45A 0 287,-2.5 289,-1.2 -2,-0.3 3,-0.2 -0.895 36.3 170.9 -95.7 114.0 30.8 -6.5 30.8 9 9 A W > + 0 0 4 36,-1.4 3,-2.8 -2,-0.8 37,-0.1 0.073 27.1 133.2-112.4 22.3 32.4 -9.9 31.7 10 10 A S T > + 0 0 0 35,-0.6 3,-0.6 1,-0.3 4,-0.3 0.799 67.0 57.6 -40.2 -46.1 35.8 -8.5 32.7 11 11 A S T 3> S+ 0 0 1 1,-0.2 4,-2.8 -3,-0.2 -1,-0.3 0.466 74.6 107.7 -70.1 -2.7 36.0 -10.6 35.9 12 12 A V H <> S+ 0 0 0 -3,-2.8 4,-2.3 1,-0.2 -1,-0.2 0.870 82.5 38.5 -44.7 -54.4 35.6 -13.9 34.0 13 13 A V H <> S+ 0 0 17 -3,-0.6 4,-2.4 2,-0.2 -1,-0.2 0.871 113.9 56.2 -69.5 -33.5 39.2 -15.1 34.3 14 14 A V H > S+ 0 0 33 -4,-0.3 4,-0.6 1,-0.2 -2,-0.2 0.933 112.5 42.8 -61.7 -43.3 39.5 -13.8 37.9 15 15 A E H <>S+ 0 0 3 -4,-2.8 5,-2.6 2,-0.2 3,-0.4 0.886 111.8 51.6 -71.0 -40.1 36.4 -15.9 38.8 16 16 A E H ><5S+ 0 0 61 -4,-2.3 3,-1.7 -5,-0.3 -1,-0.2 0.913 110.4 50.8 -62.7 -39.3 37.5 -19.0 36.9 17 17 A R H 3<5S+ 0 0 187 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.674 104.7 58.1 -70.6 -17.7 40.8 -18.8 38.8 18 18 A A T 3<5S- 0 0 58 -4,-0.6 -1,-0.3 -3,-0.4 -2,-0.2 0.343 130.3 -95.7 -92.4 5.4 38.9 -18.5 42.0 19 19 A G T < 5S+ 0 0 57 -3,-1.7 2,-0.3 1,-0.3 -3,-0.2 0.546 71.0 152.3 96.6 7.2 37.3 -21.8 41.2 20 20 A V < - 0 0 14 -5,-2.6 2,-0.6 1,-0.0 -1,-0.3 -0.563 26.3-164.1 -76.2 131.6 34.0 -20.8 39.6 21 21 A S - 0 0 74 -2,-0.3 2,-0.2 298,-0.3 -1,-0.0 -0.937 15.0-143.8-117.0 106.3 32.6 -23.3 37.1 22 22 A Y - 0 0 9 -2,-0.6 8,-2.1 8,-0.1 2,-0.3 -0.442 18.1-171.2 -73.5 141.1 30.0 -21.7 34.9 23 23 A K B -Ij 29 321B 53 297,-2.6 299,-2.7 6,-0.3 6,-0.3 -0.962 20.2-117.3-133.2 150.2 26.9 -23.6 33.8 24 24 A N > - 0 0 27 4,-2.7 3,-1.9 -2,-0.3 11,-0.0 -0.109 44.9 -90.4 -74.3 177.2 24.1 -23.0 31.4 25 25 A T T 3 S+ 0 0 67 1,-0.3 -1,-0.1 2,-0.1 299,-0.1 0.694 128.4 62.3 -63.9 -18.0 20.4 -22.8 32.4 26 26 A N T 3 S- 0 0 120 2,-0.2 -1,-0.3 337,-0.0 3,-0.1 0.585 119.3-112.8 -82.3 -11.0 20.2 -26.5 31.8 27 27 A G S < S+ 0 0 25 -3,-1.9 2,-0.4 1,-0.3 -2,-0.1 0.562 73.2 131.9 92.0 8.2 22.7 -26.9 34.6 28 28 A N - 0 0 99 1,-0.1 -4,-2.7 0, 0.0 -1,-0.3 -0.776 63.5-104.8-100.9 142.4 25.6 -28.2 32.4 29 29 A A B +I 23 0B 81 -2,-0.4 -6,-0.3 -6,-0.3 -1,-0.1 -0.323 52.5 154.8 -59.9 136.4 29.1 -26.9 32.5 30 30 A Q - 0 0 63 -8,-2.1 5,-0.1 -6,-0.0 -8,-0.1 -0.966 50.4 -85.6-163.3 145.2 30.0 -24.7 29.6 31 31 A P >> - 0 0 63 0, 0.0 4,-2.0 0, 0.0 3,-0.7 -0.297 39.8-124.7 -55.9 137.6 32.4 -21.8 28.9 32 32 A L H 3> S+ 0 0 2 1,-0.3 4,-2.8 2,-0.2 5,-0.2 0.888 109.6 55.7 -51.5 -45.7 31.0 -18.5 30.0 33 33 A E H 3> S+ 0 0 17 1,-0.2 4,-2.2 2,-0.2 -1,-0.3 0.865 109.3 47.6 -58.1 -35.6 31.4 -16.9 26.5 34 34 A N H <> S+ 0 0 60 -3,-0.7 4,-2.6 2,-0.2 -1,-0.2 0.858 110.3 51.5 -73.4 -36.2 29.4 -19.7 25.0 35 35 A I H X S+ 0 0 0 -4,-2.0 4,-1.2 2,-0.2 -2,-0.2 0.946 111.6 47.7 -63.7 -47.5 26.7 -19.4 27.7 36 36 A L H ><>S+ 0 0 2 -4,-2.8 5,-1.9 1,-0.2 3,-0.7 0.937 113.2 47.4 -58.2 -49.8 26.4 -15.7 27.0 37 37 A A H ><5S+ 0 0 35 -4,-2.2 3,-2.0 1,-0.3 -1,-0.2 0.921 108.0 55.4 -58.5 -45.9 26.3 -16.2 23.2 38 38 A A H 3<5S+ 0 0 59 -4,-2.6 -1,-0.3 1,-0.3 -2,-0.2 0.766 106.5 54.1 -59.5 -25.2 23.6 -18.9 23.6 39 39 A N T <<5S- 0 0 11 -4,-1.2 290,-0.3 -3,-0.7 -1,-0.3 0.212 127.8 -91.0 -96.7 15.6 21.5 -16.4 25.5 40 40 A G T < 5S+ 0 0 12 -3,-2.0 -3,-0.2 1,-0.3 2,-0.1 0.270 77.4 141.0 99.9 -13.5 21.5 -13.6 22.8 41 41 A V < + 0 0 5 -5,-1.9 -1,-0.3 -6,-0.2 -35,-0.2 -0.440 18.8 172.1 -65.3 133.9 24.6 -11.6 23.9 42 42 A N + 0 0 39 -37,-2.9 33,-2.9 1,-0.2 2,-0.3 0.436 61.0 40.5-121.5 -3.0 26.6 -10.4 20.9 43 43 A T E -bc 6 75A 5 -38,-1.2 -36,-1.3 31,-0.2 2,-0.4 -0.999 60.0-156.3-148.6 141.3 29.1 -8.1 22.5 44 44 A V E -bc 7 76A 0 31,-2.5 33,-3.0 -2,-0.3 2,-0.4 -0.967 11.2-145.9-121.9 136.5 31.3 -8.1 25.6 45 45 A R E -bc 8 77A 0 -38,-2.5 -36,-1.4 -2,-0.4 -35,-0.6 -0.786 17.1-171.2 -97.7 141.3 32.7 -5.1 27.4 46 46 A Q E - c 0 78A 0 31,-2.5 33,-3.2 -2,-0.4 2,-0.3 -0.997 18.4-133.1-138.5 131.3 36.1 -5.3 29.1 47 47 A R E - c 0 79A 1 -2,-0.4 2,-0.5 31,-0.2 33,-0.2 -0.660 19.8-156.6 -84.3 136.8 37.9 -2.9 31.4 48 48 A V E - c 0 80A 0 31,-2.7 33,-2.3 -2,-0.3 34,-0.6 -0.964 7.0-169.0-118.6 124.4 41.5 -2.2 30.6 49 49 A W - 0 0 18 8,-2.7 10,-0.4 -2,-0.5 35,-0.2 -0.832 22.5-130.0-109.0 149.4 43.9 -0.9 33.2 50 50 A V S S- 0 0 14 33,-2.3 9,-0.4 -2,-0.3 34,-0.2 0.981 86.0 -15.6 -64.0 -66.3 47.4 0.4 32.4 51 51 A N - 0 0 113 7,-0.1 -1,-0.2 8,-0.1 33,-0.1 -0.299 69.9-177.3-140.4 57.7 49.8 -1.4 34.8 52 52 A P > - 0 0 13 0, 0.0 3,-1.6 0, 0.0 33,-0.1 -0.311 31.0-128.3 -57.9 135.6 47.8 -3.1 37.6 53 53 A A T 3 S+ 0 0 114 1,-0.3 31,-0.0 31,-0.1 0, 0.0 0.905 107.7 42.1 -51.9 -50.2 50.3 -4.7 40.1 54 54 A D T 3 S- 0 0 117 2,-0.1 -1,-0.3 1,-0.1 3,-0.1 0.426 109.9-122.7 -80.7 3.3 48.5 -8.1 40.1 55 55 A G X + 0 0 18 -3,-1.6 3,-1.9 1,-0.2 6,-0.3 0.282 59.6 146.7 77.8 -12.5 48.0 -8.0 36.3 56 56 A N T 3 S+ 0 0 36 1,-0.3 -1,-0.2 5,-0.1 -2,-0.1 -0.396 74.7 4.6 -63.5 131.5 44.2 -8.3 36.4 57 57 A Y T 3 S+ 0 0 11 1,-0.2 -8,-2.7 -47,-0.2 -1,-0.3 0.556 95.9 135.7 72.3 10.9 42.6 -6.4 33.6 58 58 A N S <> S- 0 0 38 -3,-1.9 4,-2.1 -10,-0.2 -1,-0.2 -0.257 75.3 -88.6 -77.7 179.1 45.9 -5.3 32.0 59 59 A L H > S+ 0 0 25 -9,-0.4 4,-2.4 -10,-0.4 5,-0.2 0.875 127.2 49.6 -58.7 -42.7 46.2 -5.6 28.2 60 60 A D H > S+ 0 0 118 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.901 109.8 52.5 -62.6 -41.5 47.5 -9.2 28.2 61 61 A Y H > S+ 0 0 18 -6,-0.3 4,-1.7 1,-0.2 -1,-0.2 0.923 112.9 45.6 -58.9 -43.7 44.6 -10.2 30.4 62 62 A N H X S+ 0 0 0 -4,-2.1 4,-2.2 2,-0.2 -2,-0.2 0.831 109.1 53.5 -70.2 -35.7 42.2 -8.5 28.0 63 63 A I H X S+ 0 0 25 -4,-2.4 4,-2.2 2,-0.2 -1,-0.2 0.931 107.8 52.7 -66.4 -42.3 43.7 -10.0 24.8 64 64 A A H X S+ 0 0 54 -4,-2.3 4,-1.3 1,-0.2 -2,-0.2 0.929 115.9 37.4 -59.4 -47.5 43.4 -13.5 26.3 65 65 A I H X S+ 0 0 0 -4,-1.7 4,-2.2 1,-0.2 -1,-0.2 0.816 112.1 59.3 -77.1 -26.1 39.7 -13.1 27.0 66 66 A A H X S+ 0 0 0 -4,-2.2 4,-2.8 2,-0.2 -2,-0.2 0.893 103.5 52.8 -66.1 -37.4 39.0 -11.1 23.9 67 67 A K H X S+ 0 0 101 -4,-2.2 4,-2.3 1,-0.2 -1,-0.2 0.902 109.4 48.9 -63.0 -40.9 40.3 -14.1 21.9 68 68 A R H X S+ 0 0 63 -4,-1.3 4,-1.0 2,-0.2 -2,-0.2 0.888 111.0 49.7 -64.9 -40.9 37.9 -16.3 23.7 69 69 A A H ><>S+ 0 0 0 -4,-2.2 5,-2.8 2,-0.2 3,-0.8 0.941 109.8 51.4 -62.9 -47.2 35.0 -13.9 23.0 70 70 A K H ><5S+ 0 0 115 -4,-2.8 3,-2.0 1,-0.3 -2,-0.2 0.915 107.2 53.3 -55.4 -45.4 36.0 -13.8 19.3 71 71 A A H 3<5S+ 0 0 93 -4,-2.3 -1,-0.3 1,-0.3 -2,-0.2 0.739 107.4 52.2 -64.0 -22.7 36.0 -17.6 19.2 72 72 A A T <<5S- 0 0 18 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.321 122.8-106.9 -94.6 7.3 32.4 -17.5 20.6 73 73 A G T < 5S+ 0 0 68 -3,-2.0 2,-0.4 1,-0.3 -3,-0.2 0.689 74.1 140.9 76.8 19.3 31.3 -15.1 17.9 74 74 A L < - 0 0 7 -5,-2.8 -1,-0.3 -6,-0.2 -31,-0.2 -0.786 47.8-132.1 -99.5 136.4 31.2 -12.1 20.3 75 75 A G E -c 43 0A 22 -33,-2.9 -31,-2.5 -2,-0.4 2,-0.4 -0.402 24.7-124.0 -77.7 162.0 32.3 -8.6 19.4 76 76 A V E -c 44 0A 7 50,-0.3 52,-1.7 -33,-0.2 53,-1.4 -0.933 17.1-166.1-119.5 133.4 34.5 -6.7 21.9 77 77 A Y E -cd 45 129A 0 -33,-3.0 -31,-2.5 -2,-0.4 2,-0.6 -0.951 16.9-153.1-113.1 108.8 34.0 -3.4 23.5 78 78 A I E -cd 46 130A 0 51,-2.6 53,-2.4 -2,-0.6 2,-0.8 -0.764 5.1-162.8 -88.8 122.5 37.3 -2.1 25.0 79 79 A D E -cd 47 131A 0 -33,-3.2 -31,-2.7 -2,-0.6 2,-0.5 -0.842 6.3-158.3-108.5 94.6 36.8 0.2 28.0 80 80 A F E -cd 48 132A 3 51,-1.6 53,-1.1 -2,-0.8 -31,-0.1 -0.614 12.3-176.6 -73.9 119.0 40.1 2.1 28.7 81 81 A H - 0 0 5 -33,-2.3 53,-0.3 -2,-0.5 -1,-0.2 0.662 26.3-144.0 -88.5 -16.7 40.1 3.4 32.2 82 82 A Y + 0 0 0 -34,-0.6 59,-0.3 1,-0.2 2,-0.3 0.946 69.9 85.6 50.4 51.8 43.5 5.2 31.7 83 83 A S S S- 0 0 0 -35,-0.3 -33,-2.3 11,-0.1 -1,-0.2 -0.944 87.9-115.4-166.0 165.2 44.5 4.3 35.2 84 84 A D S S+ 0 0 33 9,-0.4 2,-0.2 -2,-0.3 -35,-0.1 0.557 99.8 19.8 -87.8 -8.3 46.1 1.4 37.0 85 85 A T S S- 0 0 60 8,-0.3 -35,-0.1 1,-0.1 8,-0.1 -0.796 112.5 -28.5-145.2-175.1 42.9 0.8 38.9 86 86 A W - 0 0 95 -2,-0.2 2,-0.5 1,-0.1 7,-0.4 -0.093 52.6-157.1 -44.4 126.7 39.1 1.6 39.0 87 87 A A + 0 0 2 5,-0.1 5,-0.2 -4,-0.1 -1,-0.1 -0.949 29.8 140.0-111.7 125.3 38.2 4.8 37.2 88 88 A D B > -K 91 0C 44 3,-2.6 3,-1.6 -2,-0.5 47,-0.1 -0.866 69.0 -74.4-148.5 179.8 35.0 6.5 38.2 89 89 A P T 3 S+ 0 0 20 0, 0.0 3,-0.1 0, 0.0 46,-0.0 0.744 133.6 39.8 -55.5 -23.2 33.7 10.1 38.8 90 90 A A T 3 S+ 0 0 61 1,-0.2 2,-0.3 0, 0.0 -3,-0.0 0.439 119.1 47.1-104.8 -2.7 35.5 10.2 42.2 91 91 A H B < +K 88 0C 98 -3,-1.6 -3,-2.6 2,-0.0 -1,-0.2 -0.894 43.0 148.5-145.9 113.9 38.7 8.4 41.0 92 92 A Q - 0 0 0 -2,-0.3 50,-2.4 -5,-0.2 2,-0.3 -0.522 32.3-173.2-137.2 61.5 40.8 9.1 37.9 93 93 A T B -l 142 0D 78 -7,-0.4 -9,-0.4 48,-0.2 -8,-0.3 -0.429 27.9-111.7 -69.1 126.3 44.2 8.1 39.3 94 94 A M - 0 0 32 48,-0.5 -10,-0.2 -2,-0.3 -11,-0.1 -0.212 36.6-106.4 -53.8 135.1 47.1 8.8 37.1 95 95 A P > - 0 0 1 0, 0.0 3,-2.0 0, 0.0 -1,-0.1 -0.455 47.4 -95.3 -64.8 141.2 48.8 5.6 35.8 96 96 A A T 3 S+ 0 0 72 1,-0.2 -13,-0.0 -3,-0.1 -3,-0.0 -0.331 110.6 22.4 -59.0 133.9 52.1 5.2 37.7 97 97 A G T 3 S+ 0 0 82 1,-0.3 -1,-0.2 -3,-0.1 -3,-0.0 0.199 90.8 125.4 96.0 -17.5 55.0 6.6 35.7 98 98 A W < - 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