==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=25-NOV-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER ENDONUCLEASE 19-JUL-93 1BSB . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR A.M.BUCKLE,K.HENRICK,A.R.FERSHT . 324 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16663.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 51.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 9 2.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 17.9 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 . 3 0.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I-4), SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 8 2.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 6 1.9 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 3 0 3 0 0 0 0 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 3 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 . 0 3 2 4 3 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 . 3 0 0 3 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 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 3 A V 0 0 117 0, 0.0 2,-0.8 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 169.0 42.3 30.1 -64.0 2 4 A I + 0 0 66 1,-0.1 19,-0.2 5,-0.1 0, 0.0 -0.915 360.0 139.0 -97.4 104.8 45.8 29.8 -65.4 3 5 A N + 0 0 28 -2,-0.8 72,-4.2 71,-0.0 2,-0.2 0.022 33.9 105.4-137.0 22.7 48.0 29.4 -62.3 4 6 A T S > S- 0 0 65 70,-0.2 4,-2.9 1,-0.1 5,-0.4 -0.740 77.1-113.1-104.4 158.9 50.6 26.7 -63.2 5 7 A F H > S+ 0 0 25 -2,-0.2 4,-2.8 1,-0.2 5,-0.2 0.953 119.5 37.3 -50.7 -56.5 54.3 26.9 -64.0 6 8 A D H > S+ 0 0 99 2,-0.2 4,-2.1 1,-0.2 5,-0.3 0.941 116.0 52.7 -64.1 -47.9 53.7 25.8 -67.6 7 9 A G H > S+ 0 0 27 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.923 116.0 38.5 -52.3 -50.1 50.4 27.6 -68.0 8 10 A V H X S+ 0 0 0 -4,-2.9 4,-2.3 1,-0.2 -1,-0.2 0.882 112.1 56.0 -74.5 -37.5 51.7 31.0 -66.9 9 11 A A H X S+ 0 0 0 -4,-2.8 4,-1.7 -5,-0.4 -1,-0.2 0.918 111.8 43.3 -61.3 -40.9 55.1 30.7 -68.6 10 12 A D H X S+ 0 0 78 -4,-2.1 4,-1.9 -5,-0.2 5,-0.3 0.894 112.0 54.9 -68.1 -40.1 53.6 30.1 -72.1 11 13 A Y H X S+ 0 0 48 -4,-1.7 4,-2.6 -5,-0.3 5,-0.4 0.956 109.9 45.6 -58.5 -51.0 51.0 32.8 -71.5 12 14 A L H X S+ 0 0 0 -4,-2.3 4,-2.2 3,-0.2 -1,-0.2 0.858 112.1 48.6 -63.3 -38.9 53.6 35.5 -70.7 13 15 A Q H < S+ 0 0 71 -4,-1.7 -1,-0.2 2,-0.2 -2,-0.2 0.848 123.2 35.8 -72.6 -32.4 56.0 34.7 -73.6 14 16 A T H < S+ 0 0 97 -4,-1.9 -2,-0.2 -5,-0.2 -3,-0.2 0.971 132.0 25.2 -75.1 -72.6 53.0 34.7 -76.0 15 17 A Y H < S- 0 0 139 -4,-2.6 -3,-0.2 -5,-0.3 -2,-0.2 0.633 90.3-138.1 -73.1 -23.7 50.8 37.4 -74.6 16 18 A H S < S+ 0 0 107 -4,-2.2 2,-0.3 -5,-0.4 -4,-0.2 0.699 76.9 73.5 64.4 34.0 53.6 39.5 -72.8 17 19 A K S S- 0 0 50 -6,-0.4 -1,-0.2 -5,-0.0 -2,-0.2 -0.981 89.2 -96.1-164.3 162.2 51.4 40.0 -69.8 18 20 A L - 0 0 24 -2,-0.3 -10,-0.0 1,-0.1 32,-0.0 -0.453 51.6 -93.4 -81.3 157.4 50.1 37.9 -66.9 19 21 A P > - 0 0 8 0, 0.0 3,-1.7 0, 0.0 -1,-0.1 -0.320 42.0 -97.6 -71.6 160.8 46.6 36.3 -67.2 20 22 A D T 3 S+ 0 0 118 1,-0.3 -2,-0.0 -3,-0.1 0, 0.0 0.586 113.4 73.7 -52.4 -20.2 43.6 38.1 -65.8 21 23 A N T 3 S+ 0 0 16 -19,-0.2 27,-2.2 26,-0.1 -1,-0.3 0.341 81.2 92.0 -83.9 10.3 43.5 36.2 -62.5 22 24 A Y E < +a 48 0A 18 -3,-1.7 2,-0.3 25,-0.2 27,-0.2 -0.702 46.6 174.4-102.8 152.4 46.6 38.1 -61.2 23 25 A I E -a 49 0A 15 25,-1.8 27,-2.4 -2,-0.3 29,-0.2 -0.980 31.8-109.8-153.0 147.3 46.6 41.4 -59.0 24 26 A T > - 0 0 33 -2,-0.3 4,-2.2 25,-0.2 5,-0.2 -0.196 35.3-100.5 -75.0 171.4 49.6 43.1 -57.4 25 27 A K H > S+ 0 0 66 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.876 123.6 50.4 -60.7 -38.6 50.2 43.3 -53.7 26 28 A S H > S+ 0 0 76 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.862 108.8 48.4 -69.4 -38.1 48.8 46.8 -53.6 27 29 A E H > S+ 0 0 86 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.908 112.2 51.1 -64.0 -42.8 45.6 46.0 -55.5 28 30 A A H <>S+ 0 0 0 -4,-2.2 5,-2.2 1,-0.2 4,-0.3 0.931 109.7 49.5 -55.8 -51.0 45.1 43.0 -53.2 29 31 A Q H ><5S+ 0 0 111 -4,-2.3 3,-1.9 1,-0.2 -1,-0.2 0.913 106.0 55.6 -56.0 -44.1 45.6 45.1 -50.1 30 32 A A H 3<5S+ 0 0 92 -4,-1.8 -1,-0.2 1,-0.3 -2,-0.2 0.913 105.1 54.3 -59.7 -44.5 43.1 47.8 -51.2 31 33 A L T 3<5S- 0 0 49 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.508 132.6 -90.8 -69.8 -6.7 40.5 45.1 -51.6 32 34 A G T < 5 + 0 0 33 -3,-1.9 2,-0.4 -4,-0.3 -3,-0.2 0.617 67.3 160.3 109.7 11.1 41.0 44.0 -47.9 33 35 A W < - 0 0 26 -5,-2.2 2,-0.6 -6,-0.2 -1,-0.3 -0.572 17.8-170.1 -70.0 125.9 43.7 41.3 -48.2 34 36 A V > > - 0 0 61 -2,-0.4 3,-2.3 1,-0.1 5,-0.9 -0.974 12.7-154.4-122.0 104.8 45.4 40.9 -44.8 35 37 A A G > 5S+ 0 0 58 -2,-0.6 3,-1.2 1,-0.3 46,-0.2 0.792 91.8 56.0 -49.1 -40.9 48.5 38.8 -45.1 36 38 A S G 3 5S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.552 108.9 48.0 -70.4 -13.6 48.4 37.6 -41.5 37 39 A K G < 5S- 0 0 148 -3,-2.3 -1,-0.3 42,-0.1 -2,-0.2 0.290 96.5-138.1-106.6 -0.3 44.8 36.3 -42.0 38 40 A G T < 5 + 0 0 11 -3,-1.2 41,-0.4 -4,-0.4 3,-0.3 0.842 56.7 139.1 45.9 44.9 45.5 34.3 -45.3 39 41 A N >>< + 0 0 20 -5,-0.9 4,-2.0 1,-0.2 3,-1.2 0.162 16.5 118.1-104.0 16.4 42.1 35.7 -46.6 40 42 A L H 3> S+ 0 0 0 39,-0.5 4,-2.8 1,-0.3 -1,-0.2 0.897 78.8 52.2 -50.4 -43.1 43.1 36.5 -50.2 41 43 A A H 34 S+ 0 0 30 -3,-0.3 -1,-0.3 38,-0.3 5,-0.1 0.744 108.6 50.6 -66.4 -26.6 40.5 34.0 -51.4 42 44 A D H <4 S+ 0 0 134 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.847 120.5 33.8 -77.5 -39.0 37.7 35.6 -49.3 43 45 A V H < S+ 0 0 34 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.698 131.3 24.8 -94.9 -18.8 38.5 39.1 -50.6 44 46 A A S >< S- 0 0 7 -4,-2.8 3,-2.1 -5,-0.2 -1,-0.2 -0.605 85.3-150.6-141.8 67.1 39.5 38.6 -54.2 45 47 A P T 3 S+ 0 0 71 0, 0.0 3,-0.1 0, 0.0 -4,-0.1 -0.141 76.5 6.3 -50.5 133.0 37.9 35.3 -55.2 46 48 A G T 3 S+ 0 0 50 31,-0.3 2,-0.3 1,-0.2 -5,-0.1 0.559 103.1 123.7 70.6 15.3 39.8 33.5 -57.9 47 49 A K < - 0 0 73 -3,-2.1 2,-0.3 -7,-0.2 -1,-0.2 -0.692 42.6-161.1-104.6 160.4 42.8 35.8 -57.9 48 50 A S E -a 22 0A 2 -27,-2.2 -25,-1.8 -2,-0.3 2,-0.4 -0.937 30.4-106.3-132.6 150.2 46.5 35.3 -57.3 49 51 A I E +a 23 0A 1 -2,-0.3 24,-2.9 -27,-0.2 2,-0.3 -0.632 60.8 134.5 -76.9 129.2 49.1 37.8 -56.3 50 52 A G E +B 72 0B 3 -27,-2.4 22,-0.3 -2,-0.4 -2,-0.0 -0.937 30.4 58.3-169.4 158.6 51.4 38.6 -59.4 51 53 A G E + 0 0 19 20,-2.4 21,-0.2 1,-0.4 -27,-0.1 0.214 61.7 134.5 101.7 -10.9 53.1 41.4 -61.4 52 54 A D E -B 71 0B 31 19,-0.6 19,-2.1 -29,-0.2 -1,-0.4 -0.336 62.5-107.5 -70.2 154.1 55.2 43.1 -58.7 53 55 A I E -B 70 0B 88 17,-0.2 2,-0.6 -2,-0.0 17,-0.3 -0.628 26.9-144.6 -76.5 139.1 58.8 43.9 -59.6 54 56 A F E -B 69 0B 35 15,-2.8 15,-0.5 -2,-0.3 33,-0.0 -0.981 2.5-152.1-110.8 122.3 61.3 41.6 -57.9 55 57 A S - 0 0 93 -2,-0.6 -1,-0.2 13,-0.1 14,-0.1 0.854 12.4-147.0 -65.0 -39.6 64.5 43.6 -57.0 56 58 A N > + 0 0 24 2,-0.1 3,-2.4 3,-0.0 5,-0.1 0.917 29.6 171.9 72.1 40.0 66.9 40.6 -57.2 57 59 A R T 3 S+ 0 0 231 1,-0.3 -1,-0.0 2,-0.1 -3,-0.0 0.893 74.4 52.1 -58.7 -35.0 68.8 42.3 -54.4 58 60 A E T 3 S- 0 0 75 1,-0.1 -1,-0.3 0, 0.0 -2,-0.1 0.411 104.3-131.1 -83.0 4.7 71.0 39.2 -54.2 59 61 A G < + 0 0 51 -3,-2.4 4,-0.2 1,-0.1 -2,-0.1 0.676 63.3 139.7 60.5 11.7 71.8 39.2 -58.0 60 62 A K + 0 0 63 2,-0.1 44,-0.1 43,-0.0 -1,-0.1 0.711 58.4 64.7 -60.6 -20.2 70.8 35.5 -57.8 61 63 A L S S- 0 0 3 -5,-0.1 8,-0.0 1,-0.1 34,-0.0 -0.921 105.5 -87.8-111.0 139.8 69.1 36.0 -61.2 62 64 A P - 0 0 50 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.049 45.6-149.4 -47.8 126.5 70.9 37.0 -64.4 63 65 A G + 0 0 64 -4,-0.2 2,-0.3 3,-0.0 5,-0.1 -0.598 23.8 162.3-100.2 157.1 71.4 40.7 -64.9 64 66 A K > - 0 0 116 3,-0.3 3,-2.2 -2,-0.2 2,-0.1 -0.887 49.6 -84.0-171.6 147.9 71.6 42.8 -68.1 65 67 A S T 3 S+ 0 0 119 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 -0.480 116.0 14.6 -67.0 136.0 71.2 46.5 -68.5 66 68 A G T 3 S+ 0 0 75 1,-0.3 2,-0.6 -2,-0.1 -1,-0.3 0.413 96.1 133.6 80.0 1.1 67.6 47.6 -68.9 67 69 A R < - 0 0 42 -3,-2.2 2,-0.3 23,-0.1 -1,-0.3 -0.771 31.3-179.5 -92.2 123.6 66.5 44.2 -67.6 68 70 A T - 0 0 56 -2,-0.6 22,-1.0 -3,-0.1 2,-0.4 -0.880 15.8-140.3-111.6 143.6 63.8 44.3 -64.9 69 71 A W E -BC 54 89B 9 -15,-0.5 -15,-2.8 -2,-0.3 2,-0.3 -0.883 14.4-170.7-112.5 151.0 62.4 41.2 -63.2 70 72 A R E -BC 53 88B 97 18,-3.0 18,-2.5 -2,-0.4 2,-0.3 -0.833 6.8-152.4-129.6 162.6 58.8 40.5 -62.2 71 73 A E E -BC 52 87B 13 -19,-2.1 -20,-2.4 -2,-0.3 -19,-0.6 -0.961 8.4-173.1-135.8 153.3 57.2 37.7 -60.1 72 74 A A E -BC 50 86B 0 14,-1.8 14,-2.7 -2,-0.3 2,-0.3 -0.977 30.4-112.6-145.1 145.6 53.8 36.0 -59.9 73 75 A D E - C 0 85B 0 -24,-2.9 2,-0.3 -2,-0.3 12,-0.2 -0.580 34.5-158.2 -76.8 144.6 52.5 33.4 -57.4 74 76 A V + 0 0 0 10,-1.7 10,-0.3 -2,-0.3 -70,-0.2 -0.879 65.7 15.0-125.2 152.4 51.9 29.9 -58.9 75 77 A N S S+ 0 0 66 -72,-4.2 2,-0.4 -2,-0.3 -1,-0.2 0.597 84.4 149.4 61.8 15.8 49.6 27.1 -57.8 76 78 A Y + 0 0 8 -73,-0.2 -1,-0.2 -3,-0.2 3,-0.1 -0.615 8.8 146.0 -81.5 132.8 47.7 29.4 -55.5 77 79 A T - 0 0 109 1,-0.5 2,-0.3 -2,-0.4 -31,-0.3 0.671 65.0 -24.0-128.6 -45.8 44.0 28.7 -54.8 78 80 A S S S+ 0 0 76 2,-0.2 -1,-0.5 -32,-0.1 2,-0.2 -0.957 95.2 34.8-163.7 165.4 43.2 29.8 -51.2 79 81 A G S S- 0 0 31 -41,-0.4 -39,-0.5 -2,-0.3 -38,-0.3 -0.501 101.8 -7.2 85.5-156.2 44.7 30.3 -47.7 80 82 A F S S- 0 0 139 -2,-0.2 -2,-0.2 1,-0.1 -44,-0.1 -0.429 88.8 -90.3 -70.1 147.5 48.1 31.7 -47.0 81 83 A R - 0 0 64 -46,-0.2 -1,-0.1 -2,-0.1 2,-0.1 -0.260 43.5-131.3 -60.1 153.7 50.4 32.2 -50.0 82 84 A N - 0 0 44 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.204 20.5-105.7 -97.4-167.4 52.6 29.3 -50.9 83 85 A S S S+ 0 0 41 15,-0.2 17,-2.3 -2,-0.1 2,-0.4 0.305 83.0 106.9-105.7 2.2 56.3 29.2 -51.7 84 86 A D + 0 0 29 -10,-0.3 -10,-1.7 15,-0.2 2,-0.3 -0.752 42.2 167.4 -88.9 129.3 56.1 28.8 -55.4 85 87 A R E -CD 73 97B 3 12,-2.8 12,-1.8 -2,-0.4 2,-0.4 -0.987 29.2-143.1-144.5 150.3 56.8 31.8 -57.7 86 88 A I E -CD 72 96B 0 -14,-2.7 -14,-1.8 -2,-0.3 2,-0.4 -0.889 17.5-158.8-109.6 137.9 57.5 32.4 -61.4 87 89 A L E -CD 71 95B 0 8,-2.8 8,-2.8 -2,-0.4 2,-0.4 -0.990 13.0-178.7-119.3 129.1 60.1 35.1 -62.2 88 90 A Y E -CD 70 94B 18 -18,-2.5 -18,-3.0 -2,-0.4 6,-0.2 -0.990 14.2-141.3-136.6 141.7 60.0 36.8 -65.7 89 91 A S E > -C 69 0B 2 4,-1.7 3,-1.7 -2,-0.4 -20,-0.2 -0.454 30.1-109.0 -96.9 170.9 62.2 39.4 -67.2 90 92 A S T 3 S+ 0 0 55 -22,-1.0 -21,-0.1 1,-0.3 -1,-0.1 0.726 126.1 49.8 -68.5 -19.1 61.5 42.4 -69.5 91 93 A D T 3 S- 0 0 62 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.241 123.9-107.5-103.5 15.7 63.1 40.3 -72.1 92 94 A W < + 0 0 62 -3,-1.7 2,-0.4 1,-0.2 -2,-0.1 0.745 62.5 151.2 68.4 34.2 61.0 37.2 -71.4 93 95 A L - 0 0 41 13,-0.0 -4,-1.7 14,-0.0 2,-0.5 -0.756 33.2-150.6 -83.1 144.0 63.4 34.8 -69.6 94 96 A I E +D 88 0B 0 14,-2.4 13,-2.6 -2,-0.4 14,-1.5 -0.955 19.8 172.3-123.7 132.4 61.4 32.6 -67.2 95 97 A Y E -DE 87 106B 39 -8,-2.8 -8,-2.8 -2,-0.5 2,-0.3 -0.870 15.2-147.3-131.2 157.4 62.7 31.1 -63.9 96 98 A K E -DE 86 105B 67 9,-2.7 9,-2.1 -2,-0.3 2,-0.3 -0.942 10.0-173.6-129.5 157.4 61.0 29.2 -61.1 97 99 A T E +D 85 0B 2 -12,-1.8 -12,-2.8 -2,-0.3 7,-0.1 -0.971 10.6 177.8-144.1 135.9 61.5 29.0 -57.4 98 100 A T S S+ 0 0 72 -2,-0.3 -15,-0.2 5,-0.3 -14,-0.1 0.115 77.4 65.5-123.0 12.5 59.6 26.6 -55.2 99 101 A D S > S- 0 0 57 4,-0.5 3,-0.5 -14,-0.1 -15,-0.2 -0.013 120.3 -83.3-131.2 39.2 61.5 27.6 -52.1 100 102 A H T 3 S- 0 0 109 -17,-2.3 -16,-0.1 1,-0.2 -17,-0.0 0.898 88.2 -55.7 57.6 54.8 60.7 31.2 -51.3 101 103 A Y T 3 S+ 0 0 54 -18,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.595 108.8 117.2 52.8 28.3 63.3 32.8 -53.8 102 104 A Q S < S+ 0 0 70 -3,-0.5 2,-0.3 1,-0.3 -2,-0.1 0.876 82.1 16.5 -77.7 -40.9 66.2 30.9 -52.3 103 105 A T - 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