==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=15-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 20-JUN-12 4FNQ . COMPND 2 MOLECULE: ALPHA-GALACTOSIDASE AGAB; . SOURCE 2 ORGANISM_SCIENTIFIC: GEOBACILLUS STEAROTHERMOPHILUS; . AUTHOR R.MERCERON,M.FOUCAULT,R.HASER,R.MATTES,H.WATZLAWICK,P.GOUET . 723 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 27236.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 490 67.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 40 5.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 179 24.8 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 5 0.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-5), SAME NUMBER PER 100 RESIDUES . 4 0.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 6 0.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-3), SAME NUMBER PER 100 RESIDUES . 2 0.3 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 . 66 9.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 56 7.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 118 16.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 1.0 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 1 1 1 0 1 0 0 2 0 0 1 1 1 0 0 1 0 0 0 1 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 2 2 2 2 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 PARALLEL BRIDGES PER LADDER . 7 2 3 3 4 5 2 2 1 2 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 1 1 1 1 0 0 1 1 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 M 0 0 71 0, 0.0 2,-1.1 0, 0.0 148,-0.2 0.000 360.0 360.0 360.0 -31.6 0.2 22.3 57.9 2 2 A A E -A 15 0A 27 13,-0.8 13,-1.1 148,-0.2 2,-0.5 -0.579 360.0-179.7 -89.1 101.5 -3.3 20.9 57.8 3 3 A V E +A 14 0A 8 -2,-1.1 2,-0.3 11,-0.2 11,-0.2 -0.856 5.5 171.0-107.9 125.9 -5.2 22.9 55.2 4 4 A T E -A 13 0A 69 9,-2.3 9,-2.5 -2,-0.5 2,-0.4 -0.895 25.3-151.7-131.9 157.3 -8.8 22.1 54.5 5 5 A Y E -A 12 0A 59 -2,-0.3 7,-0.2 7,-0.2 3,-0.1 -0.999 12.1-152.2-127.4 128.6 -11.8 23.5 52.6 6 6 A N E >> -A 11 0A 59 5,-2.7 4,-2.2 -2,-0.4 5,-1.1 -0.888 2.6-163.5-101.2 109.9 -15.3 22.7 53.8 7 7 A P T 45S+ 0 0 78 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.727 87.9 55.7 -67.8 -23.3 -17.7 22.7 50.8 8 8 A Q T 45S+ 0 0 161 1,-0.1 -2,-0.0 3,-0.1 0, 0.0 0.924 123.1 24.4 -72.7 -44.7 -20.8 23.0 53.1 9 9 A T T 45S- 0 0 62 2,-0.1 -1,-0.1 -3,-0.1 3,-0.1 0.572 97.7-133.0 -94.8 -10.8 -19.6 26.1 54.9 10 10 A K T <5 + 0 0 105 -4,-2.2 15,-2.8 1,-0.2 2,-0.4 0.827 57.6 147.5 58.2 36.0 -17.3 27.3 52.0 11 11 A Q E < -AB 6 24A 12 -5,-1.1 -5,-2.7 13,-0.2 2,-0.5 -0.850 43.5-150.4-107.3 135.1 -14.7 27.8 54.7 12 12 A F E -AB 5 23A 0 11,-2.8 11,-2.4 -2,-0.4 2,-0.5 -0.896 14.3-167.8 -98.4 129.9 -10.9 27.5 54.3 13 13 A H E -AB 4 22A 6 -9,-2.5 -9,-2.3 -2,-0.5 2,-0.6 -0.966 2.8-169.0-122.6 113.7 -9.2 26.5 57.6 14 14 A L E -AB 3 21A 0 7,-3.3 7,-2.2 -2,-0.5 2,-0.7 -0.904 4.5-162.9-102.7 119.7 -5.4 26.7 57.7 15 15 A R E +AB 2 20A 76 -13,-1.1 -13,-0.8 -2,-0.6 2,-0.5 -0.922 12.1 176.1-105.0 115.5 -3.9 25.0 60.7 16 16 A A E > - B 0 19A 0 3,-2.1 3,-2.7 -2,-0.7 135,-0.2 -0.967 59.9 -55.3-122.2 115.2 -0.3 26.2 61.3 17 17 A G T 3 S- 0 0 30 133,-1.3 136,-0.1 -2,-0.5 137,-0.1 -0.363 121.8 -21.0 53.7-122.1 1.4 24.9 64.4 18 18 A K T 3 S+ 0 0 127 278,-0.2 21,-2.7 134,-0.1 2,-0.3 0.068 123.4 91.1-104.9 25.6 -0.9 25.8 67.2 19 19 A A E < -BC 16 38A 2 -3,-2.7 -3,-2.1 19,-0.3 2,-0.4 -0.838 59.5-148.1-118.3 154.9 -2.7 28.6 65.3 20 20 A S E -BC 15 37A 1 17,-2.8 17,-2.0 -2,-0.3 2,-0.4 -0.953 7.9-172.8-118.7 142.9 -5.8 28.7 63.0 21 21 A Y E -BC 14 36A 0 -7,-2.2 -7,-3.3 -2,-0.4 2,-0.4 -0.979 16.6-172.5-134.3 120.7 -6.3 31.0 60.1 22 22 A V E +BC 13 35A 0 13,-3.2 12,-2.4 -2,-0.4 13,-1.7 -0.944 11.7 173.6-127.7 133.8 -9.8 30.9 58.6 23 23 A M E -BC 12 33A 0 -11,-2.4 -11,-2.8 -2,-0.4 2,-0.3 -0.893 10.4-159.8-130.0 164.7 -11.4 32.4 55.5 24 24 A Q E -BC 11 32A 42 8,-2.2 8,-3.0 -2,-0.3 -13,-0.2 -0.994 21.6-119.6-151.7 138.0 -14.8 31.9 54.0 25 25 A L E - C 0 31A 17 -15,-2.8 2,-0.4 -2,-0.3 6,-0.2 -0.575 35.5-162.2 -74.7 140.8 -16.5 32.5 50.6 26 26 A F E > - C 0 30A 35 4,-2.8 4,-2.3 -2,-0.2 -16,-0.0 -0.990 40.7 -46.8-137.2 125.4 -19.3 35.0 50.8 27 27 A R T 4 S+ 0 0 125 -2,-0.4 2,-2.3 1,-0.2 -2,-0.0 -0.180 124.1 7.9 51.9-134.2 -22.3 35.7 48.5 28 28 A S T 4 S- 0 0 74 1,-0.2 -1,-0.2 -3,-0.0 73,-0.0 -0.282 132.6 -56.3 -80.9 59.5 -21.2 36.0 44.8 29 29 A G T 4 S+ 0 0 15 -2,-2.3 72,-3.1 1,-0.3 2,-0.2 0.676 86.9 148.8 86.4 19.0 -17.6 34.9 45.2 30 30 A Y E < -C 26 0A 13 -4,-2.3 -4,-2.8 70,-0.2 2,-0.6 -0.580 40.6-137.0 -81.7 151.2 -16.3 37.3 47.7 31 31 A L E -C 25 0A 15 -6,-0.2 41,-1.0 -2,-0.2 42,-0.4 -0.930 21.8-164.4-116.5 114.9 -13.5 36.1 50.0 32 32 A A E -CD 24 71A 5 -8,-3.0 -8,-2.2 -2,-0.6 2,-0.5 -0.715 19.4-129.3-101.9 143.4 -13.9 37.0 53.6 33 33 A H E +C 23 0A 5 37,-1.5 -10,-0.2 -2,-0.3 3,-0.1 -0.801 31.5 169.9 -84.7 127.5 -11.4 36.9 56.5 34 34 A I E - 0 0 37 -12,-2.4 2,-0.3 -2,-0.5 -11,-0.2 0.864 51.2 -16.2-103.8 -50.0 -12.9 35.1 59.5 35 35 A Y E -C 22 0A 64 -13,-1.7 -13,-3.2 8,-0.1 2,-0.3 -0.995 37.3-177.7-163.3 146.2 -10.3 34.4 62.1 36 36 A W E +C 21 0A 7 -2,-0.3 2,-0.3 -15,-0.2 -15,-0.2 -0.895 50.0 77.2-151.5 118.2 -6.6 34.3 63.0 37 37 A G E S-C 20 0A 0 -17,-2.0 -17,-2.8 -2,-0.3 3,-0.1 -0.946 79.3 -0.3 174.7-157.7 -5.5 33.2 66.4 38 38 A K E S-C 19 0A 90 -2,-0.3 -19,-0.3 -19,-0.2 259,-0.0 -0.293 90.0 -83.8 -59.1 141.4 -5.0 30.3 68.7 39 39 A A - 0 0 45 -21,-2.7 2,-0.3 -23,-0.1 -1,-0.1 -0.138 51.2-176.7 -51.9 134.6 -6.0 27.0 67.0 40 40 A V - 0 0 46 1,-0.1 3,-0.1 -3,-0.1 -3,-0.0 -0.900 33.3-131.8-124.6 158.6 -9.7 26.1 67.1 41 41 A R S S- 0 0 207 1,-0.3 2,-0.3 -2,-0.3 -1,-0.1 0.928 90.7 -10.8 -72.1 -45.7 -11.5 23.0 65.9 42 42 A D - 0 0 117 -3,-0.1 2,-0.3 2,-0.0 -1,-0.3 -0.988 56.2-167.0-149.0 155.8 -14.1 25.2 64.1 43 43 A V - 0 0 39 -2,-0.3 2,-0.3 -3,-0.1 -8,-0.1 -0.951 25.6-127.8-145.2 125.3 -15.2 28.8 64.0 44 44 A R 0 0 244 -2,-0.3 -2,-0.0 1,-0.1 -35,-0.0 -0.535 360.0 360.0 -78.9 135.7 -18.4 29.9 62.4 45 45 A G 0 0 69 -2,-0.3 -1,-0.1 -36,-0.1 -21,-0.1 0.884 360.0 360.0 -69.6 360.0 -18.1 32.7 59.8 46 ! 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 47 50 A S 0 0 154 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 155.6 -23.2 41.1 61.6 48 51 A R + 0 0 145 1,-0.2 16,-0.1 16,-0.0 15,-0.0 0.797 360.0 153.1 50.1 42.2 -24.2 44.6 60.6 49 52 A L + 0 0 30 14,-0.3 2,-0.7 2,-0.0 16,-0.3 0.696 55.4 87.6 -71.0 -16.3 -22.5 44.7 57.3 50 53 A D + 0 0 76 13,-0.2 2,-0.4 14,-0.1 14,-0.1 -0.748 62.2 162.1 -84.9 115.7 -25.2 47.2 56.4 51 54 A R B > -E 54 0B 77 -2,-0.7 3,-2.3 3,-0.5 16,-0.1 -0.996 46.0 -90.4-141.1 144.1 -23.9 50.6 57.4 52 55 A A T 3 S+ 0 0 80 -2,-0.4 -2,-0.0 1,-0.3 0, 0.0 -0.280 112.9 6.4 -51.6 127.3 -24.8 54.3 56.6 53 56 A F T 3 S+ 0 0 201 1,-0.2 -1,-0.3 0, 0.0 0, 0.0 0.450 98.0 113.8 73.2 5.4 -22.7 55.5 53.7 54 57 A S B < -E 51 0B 6 -3,-2.3 -3,-0.5 26,-0.0 -1,-0.2 -0.914 64.0-145.8 -99.5 104.0 -21.2 52.0 53.0 55 58 A P - 0 0 49 0, 0.0 11,-0.4 0, 0.0 12,-0.4 -0.137 8.0-107.1 -79.6 170.2 -22.8 51.4 49.6 56 59 A N - 0 0 64 9,-0.2 9,-0.2 1,-0.1 23,-0.1 -0.826 13.8-164.4-104.8 121.0 -24.0 48.1 48.1 57 60 A P S S+ 0 0 36 0, 0.0 -1,-0.1 0, 0.0 8,-0.1 0.828 89.6 51.2 -69.9 -30.7 -22.1 46.3 45.3 58 61 A D S > S- 0 0 53 3,-0.5 3,-2.3 6,-0.3 6,-0.2 -0.923 70.9-162.0-111.3 110.2 -25.2 44.2 44.6 59 62 A P T 3 S+ 0 0 93 0, 0.0 3,-0.2 0, 0.0 -1,-0.1 0.739 93.7 56.2 -60.4 -25.4 -28.3 46.4 44.2 60 63 A S T 3 S+ 0 0 111 1,-0.2 2,-0.3 -3,-0.1 -2,-0.0 0.427 109.0 50.4 -83.7 -2.7 -30.4 43.3 44.8 61 64 A D X + 0 0 28 -3,-2.3 3,-0.6 3,-0.1 -3,-0.5 -0.793 53.8 170.7-144.5 93.8 -28.7 42.7 48.1 62 65 A R T 3 + 0 0 176 -2,-0.3 -1,-0.1 1,-0.2 3,-0.1 -0.004 57.8 97.2 -96.7 30.4 -28.5 45.6 50.6 63 66 A T T 3 S+ 0 0 61 1,-0.1 -14,-0.3 -13,-0.1 2,-0.3 0.578 87.1 24.6 -90.4 -12.6 -27.2 43.4 53.4 64 67 A F < - 0 0 1 -3,-0.6 2,-0.3 -6,-0.2 -6,-0.3 -0.974 52.1-159.2-152.0 164.8 -23.5 44.2 52.8 65 68 A S >> - 0 0 0 -2,-0.3 4,-1.7 -16,-0.3 3,-1.1 -0.961 31.3-128.5-135.4 153.5 -20.8 46.5 51.5 66 69 A L T 34 S+ 0 0 7 -11,-0.4 14,-0.2 -2,-0.3 16,-0.1 0.656 110.9 70.0 -73.0 -12.9 -17.2 45.9 50.6 67 70 A D T 34 S+ 0 0 8 -12,-0.4 -1,-0.2 12,-0.4 13,-0.1 0.614 112.8 25.8 -73.2 -13.4 -16.7 48.8 52.9 68 71 A T T <4 S+ 0 0 18 -3,-1.1 -2,-0.2 -19,-0.1 -1,-0.2 0.603 94.4 100.4-125.3 -21.3 -17.6 46.5 55.9 69 72 A L S < S- 0 0 4 -4,-1.7 2,-0.3 -20,-0.1 -5,-0.0 -0.529 75.0-123.9 -70.3 128.0 -16.9 43.0 54.8 70 73 A P - 0 0 41 0, 0.0 -37,-1.5 0, 0.0 2,-0.2 -0.614 42.3-170.6 -73.3 132.6 -13.6 41.8 56.2 71 74 A Q B -D 32 0A 15 -2,-0.3 110,-0.8 -39,-0.3 -39,-0.2 -0.718 39.7-145.7-127.3 168.0 -11.4 40.6 53.3 72 75 A E S S+ 0 0 0 -41,-1.0 107,-0.6 -2,-0.2 -40,-0.1 0.658 101.8 10.9 -98.2 -31.7 -8.2 38.9 52.2 73 76 A Y S S- 0 0 15 -42,-0.4 -1,-0.1 105,-0.1 107,-0.1 -0.358 83.4-171.0-150.9 68.6 -7.4 41.0 49.2 74 77 A P - 0 0 0 0, 0.0 11,-2.9 0, 0.0 12,-0.9 -0.199 6.9-155.3 -71.8 148.0 -9.6 44.1 49.0 75 78 A A - 0 0 10 9,-0.2 2,-0.4 10,-0.2 5,-0.2 -0.810 13.6-128.2-112.3 160.1 -9.9 46.6 46.1 76 79 A Y S S+ 0 0 99 10,-0.5 21,-0.4 -2,-0.3 5,-0.1 -0.836 79.4 46.5-101.4 144.9 -11.0 50.2 46.1 77 80 A G S S+ 0 0 36 3,-1.2 2,-0.3 -2,-0.4 -1,-0.1 0.085 89.5 73.6 121.1 -27.0 -13.7 51.6 43.9 78 81 A N S S- 0 0 30 19,-0.2 -12,-0.2 -3,-0.2 -3,-0.1 -0.575 127.5 -54.6-122.1 67.0 -16.6 49.2 44.0 79 82 A T S S+ 0 0 19 -2,-0.3 2,-0.5 1,-0.2 -12,-0.4 -0.029 108.0 106.0 93.4 -18.0 -17.9 50.1 47.5 80 83 A D + 0 0 0 -5,-0.2 -3,-1.2 -14,-0.2 -1,-0.2 -0.788 38.4 179.2 -85.9 126.2 -14.8 49.6 49.8 81 84 A F + 0 0 114 -2,-0.5 -1,-0.1 -5,-0.1 -5,-0.1 0.374 50.8 99.3-104.1 3.6 -13.4 52.9 50.9 82 85 A R S S- 0 0 10 -7,-0.2 -2,-0.0 1,-0.2 178,-0.0 -0.247 93.4 -66.0 -83.1 173.7 -10.6 51.5 53.0 83 86 A S - 0 0 12 1,-0.1 -1,-0.2 184,-0.1 176,-0.1 -0.440 59.2-134.5 -64.0 124.0 -7.0 51.1 51.9 84 87 A P - 0 0 14 0, 0.0 -9,-0.2 0, 0.0 3,-0.1 -0.384 8.5-138.3 -83.4 158.8 -6.9 48.5 49.1 85 88 A A S S+ 0 0 0 -11,-2.9 91,-2.7 1,-0.2 2,-0.3 0.715 87.2 2.5 -80.9 -25.2 -4.4 45.6 48.8 86 89 A Y E -F 175 0C 2 -12,-0.9 -10,-0.5 89,-0.2 2,-0.3 -0.963 60.4-161.9-153.7 162.1 -3.9 46.3 45.1 87 90 A Q E -F 174 0C 44 87,-2.0 86,-2.9 -2,-0.3 87,-1.5 -0.951 5.2-166.3-153.8 142.1 -5.0 48.6 42.3 88 91 A V E -F 172 0C 0 7,-0.5 2,-0.5 -2,-0.3 84,-0.2 -0.982 10.5-147.7-130.3 133.4 -5.0 48.3 38.5 89 92 A Q E -F 171 0C 71 82,-2.9 82,-2.4 -2,-0.4 6,-0.2 -0.909 17.5-148.7-102.3 134.1 -5.4 51.0 35.9 90 93 A L E > -F 170 0C 19 4,-2.8 3,-2.2 -2,-0.5 80,-0.1 -0.442 31.2-101.3 -92.7 168.0 -7.1 50.0 32.6 91 94 A E T 3 S+ 0 0 91 78,-0.6 -1,-0.1 1,-0.3 79,-0.1 0.834 122.9 59.5 -57.4 -31.5 -6.5 51.4 29.2 92 95 A N T 3 S- 0 0 122 1,-0.1 -1,-0.3 2,-0.1 3,-0.1 0.452 119.0-111.5 -79.2 1.8 -9.7 53.4 29.5 93 96 A G S < S+ 0 0 38 -3,-2.2 -2,-0.1 1,-0.3 -1,-0.1 0.238 75.4 132.0 90.6 -13.9 -8.2 55.1 32.6 94 97 A S - 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