==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-AUG-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 07-AUG-11 3TBJ . COMPND 2 MOLECULE: ACTIBIND; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR O.ALMOG,A.GONZALEZ . 237 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10865.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 156 65.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 1.7 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 38 16.0 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 . 1 0.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 2 0.8 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 . 1 0.4 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 . 23 9.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 12.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 49 20.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 2.5 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 1 1 0 1 1 1 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 0 PARALLEL BRIDGES PER LADDER . 5 0 0 1 1 1 1 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 0 0 0 1 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 24 A T 0 0 112 0, 0.0 127,-2.7 0, 0.0 129,-0.1 0.000 360.0 360.0 360.0-174.9 33.1 -20.0 58.7 2 25 A I B -A 127 0A 22 125,-0.2 125,-0.2 1,-0.1 120,-0.1 -0.290 360.0-103.3 -66.7 148.0 34.8 -17.4 56.5 3 26 A D - 0 0 60 123,-3.0 2,-0.4 1,-0.1 205,-0.1 -0.210 34.1-129.0 -61.1 157.0 36.3 -14.4 58.1 4 27 A T - 0 0 131 -3,-0.1 2,-0.3 203,-0.1 -1,-0.1 -0.849 17.3-158.4-113.5 149.0 34.4 -11.2 57.8 5 28 A a - 0 0 36 -2,-0.4 4,-0.1 201,-0.1 203,-0.1 -0.909 34.2 -84.8-124.0 157.0 35.8 -7.9 56.7 6 29 A S > - 0 0 75 -2,-0.3 3,-1.6 1,-0.2 -1,-0.0 -0.255 31.5-127.4 -60.1 143.9 34.6 -4.4 57.3 7 30 A S T 3 S+ 0 0 83 1,-0.3 -1,-0.2 205,-0.1 199,-0.0 0.671 112.4 58.0 -70.1 -11.3 32.0 -3.1 54.8 8 31 A D T 3 S+ 0 0 135 2,-0.0 -1,-0.3 3,-0.0 -2,-0.1 -0.066 78.1 139.2-104.4 32.9 34.2 -0.2 54.2 9 32 A S < - 0 0 11 -3,-1.6 2,-0.1 1,-0.1 14,-0.1 -0.455 65.3 -88.6 -64.0 149.2 37.1 -2.4 53.1 10 33 A P - 0 0 50 0, 0.0 197,-0.6 0, 0.0 2,-0.2 -0.358 44.7-105.5 -71.2 141.9 39.0 -1.0 50.1 11 34 A L > - 0 0 26 195,-0.1 4,-1.2 -2,-0.1 195,-0.2 -0.378 33.3-115.4 -68.1 131.8 37.8 -1.9 46.7 12 35 A S T 4 S+ 0 0 0 193,-1.8 2,-2.1 1,-0.2 13,-0.1 -0.296 93.7 3.8 -64.9 153.2 39.8 -4.3 44.7 13 36 A b T 4 S+ 0 0 41 11,-0.3 -1,-0.2 2,-0.3 16,-0.1 -0.170 122.1 70.5 63.7 -42.2 41.5 -3.0 41.5 14 37 A Q T 4 S+ 0 0 116 -2,-2.1 2,-0.3 14,-0.1 -1,-0.2 0.574 102.7 43.9 -79.9 -13.7 40.3 0.6 42.2 15 38 A T S < S- 0 0 57 -4,-1.2 2,-0.8 -5,-0.1 -2,-0.3 -0.855 83.2-118.0-127.6 168.6 42.7 0.9 45.1 16 39 A D + 0 0 156 -2,-0.3 2,-0.3 -4,-0.1 -4,-0.1 -0.834 55.8 137.2-108.5 99.3 46.3 0.0 45.8 17 40 A N - 0 0 76 -2,-0.8 2,-0.4 -6,-0.1 -4,-0.1 -0.902 52.9 -93.5-141.8 167.9 46.4 -2.5 48.6 18 41 A E - 0 0 168 -2,-0.3 -2,-0.0 1,-0.1 7,-0.0 -0.700 44.6-103.6 -91.7 129.7 48.2 -5.7 49.7 19 42 A A + 0 0 52 -2,-0.4 2,-0.3 2,-0.1 5,-0.1 -0.206 61.9 133.4 -47.6 132.0 46.7 -9.1 49.0 20 43 A S B > S-B 23 0B 60 3,-1.3 3,-1.8 5,-0.0 5,-0.2 -0.913 74.2 -73.4-165.0 177.8 45.1 -10.7 52.1 21 44 A c T 3 S+ 0 0 36 -2,-0.3 188,-0.1 1,-0.3 3,-0.1 0.709 134.0 44.4 -59.8 -18.8 42.0 -12.4 53.2 22 45 A a T 3 S+ 0 0 43 1,-0.2 185,-0.6 186,-0.1 2,-0.3 0.101 109.0 61.0-111.5 19.5 40.3 -9.0 53.0 23 46 A F B < S-B 20 0B 12 -3,-1.8 -3,-1.3 183,-0.1 2,-0.7 -0.841 72.3-141.2-148.0 108.7 41.7 -7.9 49.6 24 47 A N - 0 0 2 183,-0.4 -11,-0.3 181,-0.3 181,-0.1 -0.617 39.2-173.4 -71.7 112.0 41.2 -9.7 46.3 25 48 A S - 0 0 35 -2,-0.7 -2,-0.1 2,-0.2 32,-0.1 -0.929 56.5 -0.2-165.6 138.3 44.5 -9.4 44.5 26 49 A P S S+ 0 0 60 0, 0.0 2,-1.9 0, 0.0 32,-0.6 -0.987 133.4 54.8 -76.2 -12.1 45.9 -9.9 41.9 27 50 A G + 0 0 3 91,-0.3 30,-0.2 1,-0.2 -2,-0.2 -0.460 66.6 140.5 -80.6 69.0 42.4 -11.3 40.9 28 51 A G + 0 0 0 -2,-1.9 2,-0.7 27,-0.1 177,-0.4 0.456 49.3 75.5 -93.1 -11.3 40.5 -8.1 41.8 29 52 A S E -C 56 0C 2 27,-2.5 27,-3.8 -3,-0.2 2,-0.5 -0.958 69.1-163.1-105.8 110.1 38.1 -8.1 38.8 30 53 A L E -CD 55 203C 0 173,-3.1 173,-1.9 -2,-0.7 2,-0.6 -0.898 0.8-158.4-102.3 125.3 35.4 -10.7 39.5 31 54 A L E -CD 54 202C 1 23,-2.8 23,-2.1 -2,-0.5 2,-0.8 -0.887 8.0-160.6-109.5 113.8 33.3 -11.9 36.5 32 55 A Q E -CD 53 201C 0 169,-2.7 169,-2.9 -2,-0.6 2,-0.3 -0.885 26.0-163.8 -90.9 113.8 30.0 -13.5 37.0 33 56 A T E -CD 52 200C 0 19,-2.3 18,-2.7 -2,-0.8 19,-1.4 -0.795 11.2-173.6-110.9 148.1 29.5 -15.2 33.7 34 57 A Q E -CD 50 199C 1 165,-2.6 165,-1.7 -2,-0.3 2,-0.3 -0.887 10.4-144.7-136.6 158.7 26.3 -16.7 32.1 35 58 A F E -CD 49 198C 29 14,-2.4 14,-2.3 -2,-0.3 2,-0.5 -0.934 10.5-153.6-126.2 151.8 25.2 -18.7 29.1 36 59 A W - 0 0 1 161,-2.4 2,-0.8 -2,-0.3 12,-0.1 -0.923 24.9-169.6-117.7 98.8 22.2 -18.7 26.8 37 60 A D > + 0 0 19 -2,-0.5 5,-1.2 5,-0.2 160,-0.1 -0.816 22.5 153.1-100.6 108.8 22.3 -22.4 25.7 38 61 A Y B > 5 +J 41 0D 58 -2,-0.8 3,-0.7 3,-0.2 198,-0.4 0.649 56.6 62.4-109.9 -26.4 19.8 -22.9 22.8 39 62 A D T 3 5S+ 0 0 142 1,-0.8 -1,-0.2 196,-0.1 2,-0.1 -0.698 127.1 13.4-146.3 95.5 21.1 -25.8 20.8 40 63 A P T 3 5S- 0 0 66 0, 0.0 -1,-0.8 0, 0.0 2,-0.2 0.492 108.2-144.9 -72.6 153.6 21.0 -27.9 22.8 41 64 A S B < 5 +J 38 0D 26 -3,-0.7 2,-0.3 -2,-0.1 -3,-0.2 -0.560 22.5 173.2 -81.6 147.7 18.8 -25.9 25.1 42 65 A D < + 0 0 13 -5,-1.2 -5,-0.2 -2,-0.2 56,-0.1 -0.893 41.2 24.9-145.0 167.4 19.1 -26.2 29.0 43 66 A G S S- 0 0 13 -2,-0.3 51,-0.1 49,-0.2 6,-0.1 -0.021 105.5 -25.8 70.9-175.4 17.5 -24.4 32.0 44 67 A P > - 0 0 21 0, 0.0 3,-1.5 0, 0.0 -2,-0.2 -0.436 60.6-118.9 -68.5 153.5 14.3 -22.7 32.0 45 68 A S T 3 S+ 0 0 69 1,-0.3 190,-0.4 -2,-0.1 -2,-0.0 0.682 114.2 42.2 -62.6 -19.1 13.0 -21.3 28.7 46 69 A D T 3 S+ 0 0 89 2,-0.1 2,-0.3 188,-0.1 -1,-0.3 -0.210 104.9 72.2-124.8 36.4 13.1 -17.8 30.2 47 70 A S < - 0 0 15 -3,-1.5 2,-0.1 106,-0.1 104,-0.1 -0.974 66.0-135.5-146.4 144.5 16.3 -17.8 32.1 48 71 A W - 0 0 1 -2,-0.3 2,-0.3 -12,-0.1 -12,-0.2 -0.301 32.3-132.1 -76.8 171.1 20.0 -17.7 31.3 49 72 A T E -C 35 0C 0 -14,-2.3 -14,-2.4 -6,-0.1 2,-0.3 -0.799 20.3 -86.7-127.2 168.5 22.2 -20.1 33.2 50 73 A I E +C 34 0C 0 44,-3.2 -16,-0.3 -2,-0.3 3,-0.1 -0.563 31.8 170.2 -79.8 135.1 25.4 -20.0 35.2 51 74 A H E - 0 0 26 -18,-2.7 2,-0.3 1,-0.3 -17,-0.2 0.776 57.6 -95.2 -98.4 -59.5 28.8 -20.4 33.5 52 75 A G E -C 33 0C 0 -19,-1.4 -19,-2.3 91,-0.1 2,-0.4 -0.974 27.2 -77.2-179.4-156.3 30.9 -19.3 36.7 53 76 A L E -C 32 0C 2 -2,-0.3 -21,-0.2 -21,-0.2 90,-0.1 -0.989 43.5-171.5-141.7 115.1 32.8 -16.8 38.7 54 77 A W E -C 31 0C 28 -23,-2.1 -23,-2.8 -2,-0.4 2,-0.7 -0.964 20.8-141.2-120.4 131.7 36.2 -15.8 37.6 55 78 A P E -C 30 0C 3 0, 0.0 8,-0.5 0, 0.0 2,-0.3 -0.757 27.3-174.9 -84.5 112.7 38.9 -13.8 39.1 56 79 A D E -CE 29 62C 10 -27,-3.8 -27,-2.5 -2,-0.7 6,-0.2 -0.853 29.4-107.0 -97.7 153.6 40.6 -11.7 36.5 57 80 A N > - 0 0 30 4,-2.1 3,-1.9 -2,-0.3 -30,-0.2 -0.258 38.9-103.9 -60.0 156.5 43.7 -9.5 37.0 58 81 A b T 3 S+ 0 0 63 -32,-0.6 -1,-0.1 1,-0.3 -31,-0.1 0.752 122.7 54.4 -62.1 -23.9 42.9 -5.7 36.9 59 82 A D T 3 S- 0 0 119 2,-0.0 -1,-0.3 -30,-0.0 3,-0.1 0.385 122.7-103.0 -89.2 3.1 44.4 -5.5 33.4 60 83 A G S < S+ 0 0 25 -3,-1.9 -2,-0.1 1,-0.3 2,-0.1 0.340 87.9 115.2 88.2 -8.7 42.1 -8.3 32.0 61 84 A T - 0 0 76 -5,-0.1 -4,-2.1 0, 0.0 -1,-0.3 -0.258 52.1-154.5 -73.2 178.2 44.7 -11.1 32.0 62 85 A Y B -E 56 0C 116 -6,-0.2 2,-0.2 -3,-0.1 -6,-0.2 -0.991 16.1-128.7-155.0 156.0 43.9 -13.9 34.4 63 86 A Q - 0 0 91 -8,-0.5 2,-0.3 -2,-0.3 55,-0.1 -0.621 27.7-167.4 -90.4 164.2 45.4 -16.7 36.4 64 87 A E + 0 0 86 -2,-0.2 51,-0.2 1,-0.1 50,-0.1 -0.987 60.0 13.2-151.4 145.1 44.1 -20.3 36.1 65 88 A Y + 0 0 100 49,-2.0 3,-0.3 -2,-0.3 49,-0.2 0.950 68.7 170.0 57.5 56.1 44.5 -23.5 38.0 66 89 A d + 0 0 51 47,-0.3 2,-0.2 48,-0.3 -1,-0.1 0.607 60.6 32.6 -85.1 -11.6 46.2 -21.8 40.9 67 90 A D > + 0 0 46 46,-0.4 3,-2.1 1,-0.1 -1,-0.2 -0.635 49.8 180.0-151.1 90.8 46.3 -24.6 43.5 68 91 A E G > S+ 0 0 163 1,-0.3 3,-1.4 -3,-0.3 -1,-0.1 0.772 86.6 65.5 -60.1 -26.9 46.7 -28.3 42.5 69 92 A S G 3 S+ 0 0 94 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.704 106.9 42.1 -71.0 -15.1 46.5 -29.2 46.1 70 93 A R G < S+ 0 0 14 -3,-2.1 2,-0.4 43,-0.1 -1,-0.3 -0.034 86.1 117.0-122.1 33.2 42.9 -28.0 46.2 71 94 A E < - 0 0 63 -3,-1.4 2,-0.3 -6,-0.1 38,-0.1 -0.816 46.6-165.5 -97.1 140.2 41.7 -29.4 42.9 72 95 A Y - 0 0 42 -2,-0.4 41,-0.2 37,-0.2 3,-0.1 -0.885 36.0-164.7-131.0 154.8 38.9 -32.0 43.1 73 96 A S S S+ 0 0 93 -2,-0.3 3,-0.1 1,-0.1 36,-0.1 0.007 87.6 62.1-120.4 27.6 37.1 -34.6 41.1 74 97 A N > + 0 0 67 1,-0.1 4,-2.1 2,-0.1 5,-0.1 -0.163 48.3 142.0-152.0 49.9 34.1 -34.9 43.6 75 98 A I H > S+ 0 0 0 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.888 77.3 52.7 -62.6 -41.6 32.3 -31.6 43.8 76 99 A T H > S+ 0 0 33 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.934 111.4 47.4 -63.7 -40.9 28.8 -33.3 44.0 77 100 A S H > S+ 0 0 66 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.886 110.2 52.7 -65.7 -38.1 30.1 -35.4 46.9 78 101 A I H X S+ 0 0 8 -4,-2.1 4,-1.4 2,-0.2 -2,-0.2 0.958 110.5 47.5 -63.4 -45.4 31.6 -32.4 48.7 79 102 A L H <>S+ 0 0 0 -4,-2.7 5,-2.9 1,-0.2 -2,-0.2 0.900 113.0 48.0 -65.0 -42.0 28.3 -30.5 48.4 80 103 A E H ><5S+ 0 0 96 -4,-2.3 3,-1.9 -5,-0.2 -1,-0.2 0.925 108.8 52.9 -62.1 -42.5 26.3 -33.5 49.8 81 104 A A H 3<5S+ 0 0 81 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.776 109.1 51.3 -63.6 -26.2 28.7 -34.1 52.7 82 105 A Q T 3<5S- 0 0 26 -4,-1.4 -1,-0.3 -5,-0.2 -2,-0.2 0.363 115.4-120.0 -90.9 3.7 28.2 -30.4 53.6 83 106 A N T < 5 + 0 0 132 -3,-1.9 2,-1.1 1,-0.2 3,-0.3 0.757 65.3 144.7 61.4 31.2 24.4 -30.8 53.4 84 107 A R >< + 0 0 41 -5,-2.9 4,-2.4 1,-0.2 -1,-0.2 -0.391 12.5 143.5 -95.1 57.1 24.1 -28.3 50.7 85 108 A T H > + 0 0 86 -2,-1.1 4,-2.3 2,-0.2 -1,-0.2 0.856 68.1 48.6 -71.3 -37.4 21.2 -30.2 49.1 86 109 A E H > S+ 0 0 156 -3,-0.3 4,-2.0 2,-0.2 -1,-0.2 0.843 111.5 51.0 -71.8 -33.1 19.2 -27.2 47.9 87 110 A L H > S+ 0 0 8 2,-0.2 4,-2.5 3,-0.2 -2,-0.2 0.919 110.3 49.3 -64.9 -46.8 22.3 -25.6 46.4 88 111 A L H X S+ 0 0 6 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.925 112.2 47.4 -59.8 -43.1 23.0 -28.9 44.6 89 112 A S H X S+ 0 0 65 -4,-2.3 4,-1.4 1,-0.2 -1,-0.2 0.893 112.3 50.3 -63.6 -40.7 19.4 -29.1 43.2 90 113 A Y H X S+ 0 0 46 -4,-2.0 4,-3.4 1,-0.2 5,-0.5 0.912 108.7 52.6 -65.5 -40.0 19.6 -25.4 42.2 91 114 A M H X S+ 0 0 0 -4,-2.5 4,-2.4 1,-0.2 -1,-0.2 0.870 104.5 55.0 -61.3 -41.7 22.9 -26.1 40.4 92 115 A K H < S+ 0 0 110 -4,-2.0 -1,-0.2 2,-0.2 -2,-0.2 0.887 118.1 35.6 -60.8 -33.5 21.4 -29.0 38.4 93 116 A E H < S+ 0 0 84 -4,-1.4 -2,-0.2 -5,-0.1 -1,-0.2 0.928 133.0 23.2 -88.9 -42.1 18.7 -26.6 37.2 94 117 A Y H < S+ 0 0 69 -4,-3.4 -44,-3.2 1,-0.2 -3,-0.2 0.555 125.6 44.8-111.8 -9.3 20.6 -23.2 36.8 95 118 A W S < S+ 0 0 0 -4,-2.4 -1,-0.2 -5,-0.5 -2,-0.1 -0.269 82.0 156.6-123.9 48.9 24.3 -24.4 36.4 96 119 A P - 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