==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER HYDROLASE 13-MAY-08 3D3Z . COMPND 2 MOLECULE: ACTIBIND; . SOURCE 2 ORGANISM_SCIENTIFIC: ASPERGILLUS NIGER; . AUTHOR GONZALEZ A.,ALMOG O. . 238 1 5 5 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 10964.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 153 64.3 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 . 22 9.2 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 . 48 20.2 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 0 2 0 1 1 1 0 0 1 0 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 1 A T 0 0 115 0, 0.0 127,-2.9 0, 0.0 129,-0.1 0.000 360.0 360.0 360.0-169.2 38.4 29.2 24.2 2 2 A I B -A 127 0A 24 125,-0.2 125,-0.3 1,-0.1 120,-0.1 -0.327 360.0-105.2 -63.5 143.6 41.4 29.0 22.0 3 3 A D - 0 0 60 123,-3.2 2,-0.2 1,-0.1 205,-0.1 -0.366 34.8-126.1 -66.8 150.3 44.8 29.2 23.7 4 4 A T - 0 0 132 -3,-0.1 2,-0.3 203,-0.1 -1,-0.1 -0.609 18.3-157.1-100.6 150.3 46.6 32.5 23.4 5 5 A a - 0 0 36 -2,-0.2 4,-0.1 201,-0.1 203,-0.1 -0.925 34.5 -85.5-124.8 155.8 50.2 32.9 22.1 6 6 A S > - 0 0 77 -2,-0.3 3,-1.9 1,-0.1 -1,-0.0 -0.299 31.1-126.4 -59.4 142.4 52.6 35.7 22.7 7 7 A S T 3 S+ 0 0 82 1,-0.3 -1,-0.1 205,-0.1 199,-0.0 0.658 113.2 57.9 -64.6 -14.0 52.3 38.7 20.3 8 8 A D T 3 S+ 0 0 132 2,-0.0 -1,-0.3 3,-0.0 -2,-0.1 0.040 77.5 141.3-103.7 30.1 56.1 38.2 19.7 9 9 A S < - 0 0 12 -3,-1.9 2,-0.2 1,-0.1 14,-0.1 -0.340 64.5 -89.3 -60.3 149.7 55.5 34.6 18.6 10 10 A P - 0 0 49 0, 0.0 197,-0.5 0, 0.0 -1,-0.1 -0.443 45.2-106.4 -72.6 139.6 57.8 33.6 15.6 11 11 A L > - 0 0 24 -2,-0.2 4,-0.7 195,-0.1 195,-0.2 -0.340 33.7-114.9 -67.9 130.3 56.4 34.3 12.1 12 12 A S T 4 S+ 0 0 0 193,-1.7 2,-2.7 1,-0.2 13,-0.1 -0.313 93.3 4.1 -61.6 153.3 55.3 31.2 10.1 13 13 A b T 4 S+ 0 0 41 11,-0.4 -1,-0.2 2,-0.3 16,-0.1 -0.212 122.0 70.5 63.2 -44.8 57.3 30.4 6.9 14 14 A Q T 4 S+ 0 0 116 -2,-2.7 2,-0.3 14,-0.2 -1,-0.2 0.460 102.5 45.8 -77.2 -5.6 59.8 33.2 7.6 15 15 A T S < S- 0 0 56 -4,-0.7 2,-0.8 -5,-0.1 -2,-0.3 -0.913 82.2-118.4-134.0 163.5 61.3 31.3 10.6 16 16 A D + 0 0 160 -2,-0.3 2,-0.3 -4,-0.1 -4,-0.1 -0.766 57.2 136.3-105.1 92.5 62.4 27.7 11.3 17 17 A N - 0 0 72 -2,-0.8 2,-0.3 -6,-0.1 -4,-0.1 -0.850 53.6 -97.4-137.4 161.5 60.2 26.4 14.2 18 18 A E - 0 0 169 -2,-0.3 2,-0.1 1,-0.1 -2,-0.0 -0.635 44.2-102.3 -87.3 140.2 58.2 23.3 15.1 19 19 A A + 0 0 49 -2,-0.3 2,-0.3 2,-0.1 5,-0.1 -0.386 61.8 135.7 -57.7 130.5 54.5 22.9 14.4 20 20 A S B > S-B 23 0B 56 3,-1.3 3,-1.7 -2,-0.1 5,-0.1 -0.900 73.6 -73.6-158.9-179.2 52.5 23.5 17.6 21 21 A c T 3 S+ 0 0 39 -2,-0.3 3,-0.1 1,-0.3 -2,-0.1 0.692 134.1 44.7 -58.5 -18.9 49.4 25.2 18.7 22 22 A a T 3 S+ 0 0 40 1,-0.2 185,-0.7 186,-0.1 2,-0.3 0.091 108.8 62.1-113.7 18.0 51.4 28.5 18.5 23 23 A F B < S-B 20 0B 9 -3,-1.7 -3,-1.3 183,-0.1 2,-0.6 -0.854 71.6-140.9-147.1 114.3 53.1 27.8 15.1 24 24 A N - 0 0 1 183,-0.4 -11,-0.4 181,-0.3 181,-0.1 -0.615 38.9-173.5 -75.8 111.4 51.4 27.4 11.7 25 25 A S - 0 0 36 -2,-0.6 -2,-0.1 2,-0.2 32,-0.1 -0.900 56.8 -1.3-167.9 136.8 53.3 24.6 9.9 26 26 A P S S+ 0 0 64 0, 0.0 2,-2.1 0, 0.0 32,-0.5 -0.985 133.6 55.6 -76.2 -13.8 53.5 23.2 7.3 27 27 A G + 0 0 3 91,-0.3 30,-0.2 1,-0.2 -2,-0.2 -0.412 65.4 140.3 -77.4 68.4 50.6 25.5 6.4 28 28 A G + 0 0 0 -2,-2.1 2,-0.6 27,-0.1 177,-0.4 0.525 50.5 75.8 -91.9 -9.8 52.4 28.8 7.2 29 29 A S E -C 56 0C 2 27,-2.6 27,-4.0 -3,-0.2 2,-0.6 -0.932 68.9-164.0-103.3 113.0 51.2 30.8 4.3 30 30 A L E -CD 55 203C 0 173,-2.7 173,-1.0 -2,-0.6 2,-0.6 -0.894 1.8-158.0-104.6 122.2 47.6 31.8 5.0 31 31 A L E -CD 54 202C 2 23,-3.2 23,-2.2 -2,-0.6 2,-0.8 -0.878 9.0-160.7-106.3 115.5 45.6 33.0 2.0 32 32 A Q E -CD 53 201C 0 169,-2.6 169,-2.6 -2,-0.6 2,-0.3 -0.861 26.4-164.0 -89.4 112.8 42.5 35.2 2.5 33 33 A T E -CD 52 200C 0 19,-2.0 18,-2.4 -2,-0.8 19,-1.3 -0.758 9.7-171.4-109.6 145.8 40.7 34.7 -0.9 34 34 A Q E -CD 50 199C 1 165,-2.8 165,-1.8 -2,-0.3 2,-0.3 -0.929 10.3-142.3-134.3 157.8 38.0 36.7 -2.5 35 35 A F E -CD 49 198C 29 14,-2.5 14,-2.3 -2,-0.3 2,-0.5 -0.921 9.8-156.9-118.5 148.6 35.5 36.7 -5.4 36 36 A W - 0 0 1 161,-2.5 2,-0.8 -2,-0.3 12,-0.1 -0.938 24.1-171.4-113.0 96.3 34.1 39.3 -7.8 37 37 A D > + 0 0 21 -2,-0.5 5,-1.1 5,-0.2 160,-0.1 -0.834 23.1 150.8 -96.4 107.6 30.9 37.4 -8.9 38 38 A Y B > 5 +J 41 0D 58 -2,-0.8 3,-0.7 3,-0.2 198,-0.4 0.671 58.0 62.3-110.7 -27.1 29.2 39.4 -11.8 39 39 A D T 3 5S+ 0 0 139 1,-0.7 -1,-0.2 196,-0.1 2,-0.1 -0.692 127.6 12.6-143.2 92.2 27.5 36.7 -13.9 40 40 A P T 3 5S- 0 0 63 0, 0.0 -1,-0.7 0, 0.0 2,-0.2 0.475 108.2-144.9 -75.7 149.9 25.5 35.7 -11.8 41 41 A S B < 5 +J 38 0D 27 -3,-0.7 2,-0.3 -2,-0.1 -3,-0.2 -0.518 23.5 170.7 -78.3 147.4 26.1 38.6 -9.4 42 42 A D < + 0 0 12 -5,-1.1 -5,-0.2 -2,-0.2 56,-0.1 -0.916 41.5 28.3-145.7 166.7 26.0 38.2 -5.6 43 43 A G S S- 0 0 13 -2,-0.3 51,-0.1 49,-0.2 2,-0.1 -0.080 105.8 -27.2 74.3-178.3 26.8 40.5 -2.6 44 44 A P > - 0 0 23 0, 0.0 3,-1.4 0, 0.0 -2,-0.2 -0.434 60.0-119.7 -65.9 152.0 26.7 44.2 -2.6 45 45 A S T 3 S+ 0 0 70 1,-0.3 190,-0.4 -2,-0.1 -2,-0.0 0.754 114.6 44.0 -60.5 -23.8 27.2 45.9 -6.0 46 46 A D T 3 S+ 0 0 91 188,-0.1 2,-0.3 2,-0.1 -1,-0.3 -0.108 104.9 69.6-120.1 35.5 30.2 47.6 -4.4 47 47 A S < - 0 0 16 -3,-1.4 2,-0.1 106,-0.1 104,-0.1 -0.988 66.9-132.7-148.6 144.3 31.9 44.8 -2.5 48 48 A W - 0 0 2 -2,-0.3 2,-0.3 -12,-0.1 -12,-0.2 -0.337 32.3-132.5 -73.8 169.0 33.8 41.8 -3.2 49 49 A T E -C 35 0C 0 -14,-2.3 -14,-2.5 -2,-0.1 2,-0.3 -0.786 20.5 -88.6-124.5 167.7 32.8 38.6 -1.3 50 50 A I E +C 34 0C 0 44,-3.0 -16,-0.3 -2,-0.3 3,-0.1 -0.564 32.0 170.2 -80.8 134.5 34.6 35.8 0.6 51 51 A H E - 0 0 27 -18,-2.4 2,-0.3 1,-0.3 -17,-0.2 0.725 57.5 -89.6 -97.2 -56.6 35.9 32.7 -1.0 52 52 A G E -C 33 0C 0 -19,-1.3 -19,-2.0 91,-0.1 2,-0.3 -0.968 27.4 -82.4 179.1-161.6 37.9 31.4 2.0 53 53 A L E -C 32 0C 1 -2,-0.3 -21,-0.2 -21,-0.2 90,-0.1 -0.958 43.6-170.5-140.1 118.8 41.0 31.1 4.1 54 54 A W E -C 31 0C 27 -23,-2.2 -23,-3.2 -2,-0.3 2,-0.7 -0.961 20.6-139.5-124.2 128.2 43.6 28.6 2.9 55 55 A P E -C 30 0C 3 0, 0.0 8,-0.6 0, 0.0 2,-0.4 -0.768 27.2-174.5 -80.2 112.9 46.8 27.2 4.5 56 56 A D E -CE 29 62C 10 -27,-4.0 -27,-2.6 -2,-0.7 6,-0.3 -0.865 28.7-110.5-102.1 148.0 49.5 26.9 1.9 57 57 A N > - 0 0 29 4,-2.0 3,-1.8 -2,-0.4 -30,-0.2 -0.221 39.4-102.9 -58.4 159.7 52.8 25.3 2.4 58 58 A b T 3 S+ 0 0 62 -32,-0.5 -1,-0.1 1,-0.3 -31,-0.1 0.759 121.9 55.8 -68.2 -21.4 55.6 27.8 2.3 59 59 A D T 3 S- 0 0 122 -30,-0.0 -1,-0.3 2,-0.0 3,-0.1 0.298 123.2-100.8 -89.4 6.4 56.6 26.7 -1.2 60 60 A G S < S+ 0 0 26 -3,-1.8 -2,-0.1 1,-0.3 160,-0.1 0.289 89.7 114.5 90.6 -12.9 53.1 27.4 -2.6 61 61 A T - 0 0 72 -5,-0.1 -4,-2.0 1,-0.0 -1,-0.3 -0.197 49.9-159.7 -71.0 177.3 51.9 23.8 -2.6 62 62 A Y B -E 56 0C 114 -6,-0.3 2,-0.2 -3,-0.1 -6,-0.2 -0.990 17.8-127.1-157.2 162.0 49.1 22.9 -0.2 63 63 A Q - 0 0 89 -8,-0.6 2,-0.3 -2,-0.3 55,-0.1 -0.611 26.4-167.6 -95.6 163.3 47.3 20.1 1.7 64 64 A E + 0 0 88 -2,-0.2 51,-0.2 1,-0.1 50,-0.1 -0.982 61.2 15.9-151.2 150.4 43.6 19.5 1.5 65 65 A Y + 0 0 97 49,-1.9 3,-0.3 -2,-0.3 49,-0.2 0.957 69.4 169.7 57.1 56.0 41.0 17.5 3.4 66 66 A d + 0 0 51 48,-0.3 2,-0.2 47,-0.3 -1,-0.1 0.610 60.3 31.7 -85.4 -10.6 43.4 16.9 6.3 67 67 A D > - 0 0 45 46,-0.4 3,-2.0 1,-0.1 -1,-0.2 -0.636 51.6-177.5-154.0 97.7 41.0 15.4 8.8 68 68 A E G > S+ 0 0 165 1,-0.3 3,-1.3 -3,-0.3 -1,-0.1 0.754 85.7 64.7 -62.4 -27.2 38.1 13.3 7.9 69 69 A S G 3 S+ 0 0 94 1,-0.3 -1,-0.3 3,-0.0 -2,-0.0 0.577 105.6 45.0 -73.6 -12.0 37.1 13.0 11.5 70 70 A R G < S+ 0 0 16 -3,-2.0 2,-0.4 43,-0.1 -1,-0.3 -0.073 84.6 117.2-121.7 29.6 36.4 16.7 11.6 71 71 A E < - 0 0 67 -3,-1.3 2,-0.3 -6,-0.1 38,-0.1 -0.829 45.6-167.0 -97.9 139.0 34.5 17.0 8.3 72 72 A Y - 0 0 40 -2,-0.4 41,-0.2 37,-0.2 3,-0.1 -0.879 34.7-166.1-132.5 154.3 30.9 18.2 8.6 73 73 A S S S+ 0 0 94 -2,-0.3 36,-0.1 1,-0.1 3,-0.1 -0.072 86.0 64.6-124.5 27.5 27.8 18.5 6.5 74 74 A N > + 0 0 67 1,-0.1 4,-2.2 2,-0.1 5,-0.2 -0.128 48.5 141.8-146.1 45.0 26.0 20.8 9.0 75 75 A I H > S+ 0 0 0 1,-0.2 4,-2.7 30,-0.2 5,-0.2 0.880 76.2 53.6 -55.9 -44.8 27.9 24.1 9.2 76 76 A T H > S+ 0 0 34 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.916 111.5 46.3 -59.5 -46.1 24.7 26.2 9.4 77 77 A S H > S+ 0 0 64 2,-0.2 4,-2.7 1,-0.2 -1,-0.2 0.878 109.9 53.9 -62.1 -36.1 23.5 24.1 12.4 78 78 A I H X S+ 0 0 8 -4,-2.2 4,-1.5 2,-0.2 -2,-0.2 0.949 111.2 45.7 -65.3 -45.1 26.9 24.3 14.1 79 79 A L H <>S+ 0 0 0 -4,-2.7 5,-2.8 2,-0.2 -2,-0.2 0.898 113.5 49.1 -65.0 -42.5 26.9 28.1 13.9 80 80 A E H ><5S+ 0 0 96 -4,-2.3 3,-2.0 1,-0.2 -2,-0.2 0.933 108.4 53.0 -61.6 -47.0 23.3 28.3 15.1 81 81 A A H 3<5S+ 0 0 80 -4,-2.7 -1,-0.2 1,-0.3 -2,-0.2 0.807 108.9 50.8 -57.7 -28.2 24.0 26.0 18.0 82 82 A Q T 3<5S- 0 0 26 -4,-1.5 -1,-0.3 -5,-0.2 -2,-0.2 0.340 115.1-118.4 -93.5 8.7 26.9 28.2 19.0 83 83 A N T < 5 + 0 0 132 -3,-2.0 2,-1.2 1,-0.2 3,-0.3 0.771 64.9 146.7 58.8 30.9 24.6 31.3 18.8 84 84 A R >< + 0 0 39 -5,-2.8 4,-2.4 1,-0.2 -1,-0.2 -0.388 13.6 143.2 -93.9 58.3 26.7 32.8 16.1 85 85 A T H > + 0 0 88 -2,-1.2 4,-2.1 2,-0.2 -1,-0.2 0.842 66.9 48.5 -70.2 -39.5 23.6 34.4 14.5 86 86 A E H > S+ 0 0 160 -3,-0.3 4,-2.5 2,-0.2 -1,-0.2 0.879 112.3 51.3 -69.8 -36.5 25.2 37.7 13.4 87 87 A L H > S+ 0 0 8 2,-0.2 4,-2.7 1,-0.2 -2,-0.2 0.924 109.6 48.2 -62.9 -46.9 28.1 35.7 11.8 88 88 A L H X S+ 0 0 7 -4,-2.4 4,-2.0 2,-0.2 -2,-0.2 0.915 112.6 49.3 -61.6 -41.9 25.7 33.4 9.9 89 89 A S H X S+ 0 0 65 -4,-2.1 4,-1.4 1,-0.2 -2,-0.2 0.923 112.4 48.6 -59.2 -47.3 23.7 36.5 8.7 90 90 A Y H X S+ 0 0 48 -4,-2.5 4,-3.2 1,-0.2 5,-0.4 0.889 108.8 53.4 -60.9 -43.0 26.9 38.2 7.6 91 91 A M H X S+ 0 0 0 -4,-2.7 4,-2.2 1,-0.2 -2,-0.2 0.873 104.2 55.2 -62.1 -38.1 28.0 35.0 5.8 92 92 A K H < S+ 0 0 116 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.876 117.6 36.7 -57.3 -36.2 24.8 34.9 3.8 93 93 A E H < S+ 0 0 84 -4,-1.4 -2,-0.2 -3,-0.2 -1,-0.1 0.926 133.2 21.8 -81.2 -46.4 25.6 38.4 2.6 94 94 A Y H < S+ 0 0 67 -4,-3.2 -44,-3.0 1,-0.2 -3,-0.2 0.509 126.0 45.4-111.7 -9.0 29.4 38.4 2.2 95 95 A W S < S+ 0 0 0 -4,-2.2 -1,-0.2 -5,-0.4 -4,-0.1 -0.238 81.9 155.8-125.4 45.6 30.2 34.6 1.8 96 96 A P - 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