==== 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 1BSA . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR A.M.BUCKLE,K.HENRICK,A.R.FERSHT . 321 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16710.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 52.3 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 18.1 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 . 4 1.2 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 . 5 1.6 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 14.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 8 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 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 4 A I 0 0 108 0, 0.0 19,-0.2 0, 0.0 3,-0.0 0.000 360.0 360.0 360.0 91.5 45.7 29.6 -65.4 2 5 A N + 0 0 36 72,-0.0 72,-3.4 71,-0.0 2,-0.2 0.055 360.0 107.4-145.5 22.4 48.0 29.4 -62.4 3 6 A T S > S- 0 0 66 70,-0.2 4,-2.6 71,-0.1 5,-0.4 -0.714 78.2-110.8-101.3 160.2 50.5 26.5 -63.1 4 7 A F H > S+ 0 0 24 -2,-0.2 4,-2.1 1,-0.2 5,-0.2 0.919 118.7 40.3 -54.4 -49.8 54.2 26.9 -64.0 5 8 A D H > S+ 0 0 101 1,-0.2 4,-2.3 2,-0.2 5,-0.3 0.896 114.8 52.4 -64.9 -45.5 53.6 25.7 -67.6 6 9 A G H > S+ 0 0 27 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.944 115.9 37.2 -53.9 -54.6 50.4 27.6 -68.1 7 10 A V H X S+ 0 0 0 -4,-2.6 4,-2.7 2,-0.2 5,-0.2 0.853 113.3 56.6 -70.4 -37.4 51.6 31.0 -67.0 8 11 A A H X S+ 0 0 0 -4,-2.1 4,-1.6 -5,-0.4 -1,-0.2 0.939 111.9 42.4 -60.8 -44.5 55.0 30.6 -68.6 9 12 A D H X S+ 0 0 80 -4,-2.3 4,-1.2 1,-0.2 -1,-0.2 0.855 112.2 55.1 -71.6 -32.8 53.5 30.0 -72.0 10 13 A Y H X>S+ 0 0 59 -4,-1.7 4,-2.4 -5,-0.3 5,-0.6 0.926 109.5 45.9 -64.5 -45.7 50.9 32.7 -71.5 11 14 A L H X5S+ 0 0 0 -4,-2.7 4,-1.4 3,-0.2 -2,-0.2 0.885 111.4 49.9 -65.3 -38.3 53.6 35.4 -70.8 12 15 A Q H <5S+ 0 0 73 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.775 122.7 36.9 -70.3 -25.7 55.9 34.5 -73.7 13 16 A T H <5S+ 0 0 87 -4,-1.2 -2,-0.2 -5,-0.2 -3,-0.2 0.952 130.9 22.7 -85.4 -78.5 52.8 34.6 -75.9 14 17 A Y H <5S- 0 0 126 -4,-2.4 -3,-0.2 2,-0.2 -2,-0.2 0.608 92.6-133.3 -74.6 -13.5 50.6 37.5 -74.7 15 18 A H S < - 0 0 6 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.324 43.3 -96.8 -65.8 160.6 46.5 36.1 -67.2 19 22 A D T 3 S+ 0 0 90 1,-0.3 -2,-0.0 -3,-0.1 0, 0.0 0.472 113.9 74.8 -57.9 -8.4 43.5 38.0 -65.8 20 23 A N T 3 S+ 0 0 33 -19,-0.2 27,-2.0 26,-0.1 2,-0.3 0.210 78.5 91.0 -95.1 17.0 43.5 36.2 -62.5 21 24 A Y E < +a 47 0A 21 -3,-1.4 2,-0.3 25,-0.2 27,-0.2 -0.827 47.1 175.4-107.6 149.1 46.6 38.1 -61.2 22 25 A I E -a 48 0A 18 25,-1.6 27,-2.5 -2,-0.3 29,-0.2 -0.950 33.3-107.3-145.7 149.1 46.5 41.4 -59.1 23 26 A T > - 0 0 35 -2,-0.3 4,-1.9 25,-0.2 5,-0.1 -0.166 33.4-104.2 -74.0 176.7 49.4 43.2 -57.6 24 27 A K H > S+ 0 0 61 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.865 123.5 49.4 -68.3 -36.8 50.1 43.2 -53.8 25 28 A S H > S+ 0 0 77 1,-0.2 4,-2.1 2,-0.2 -1,-0.2 0.887 109.3 50.7 -71.5 -36.4 48.8 46.7 -53.6 26 29 A E H > S+ 0 0 86 2,-0.2 4,-1.8 1,-0.2 -1,-0.2 0.911 111.9 48.9 -60.4 -42.8 45.6 45.9 -55.5 27 30 A A H <>S+ 0 0 0 -4,-1.9 5,-2.3 2,-0.2 4,-0.2 0.901 110.2 50.4 -58.0 -49.1 45.0 42.9 -53.2 28 31 A Q H ><5S+ 0 0 114 -4,-2.3 3,-2.2 3,-0.2 -1,-0.2 0.909 106.4 54.6 -60.5 -45.0 45.6 45.1 -50.1 29 32 A A H 3<5S+ 0 0 92 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.926 105.1 55.3 -58.3 -44.8 43.1 47.8 -51.3 30 33 A L T 3<5S- 0 0 51 -4,-1.8 -1,-0.3 -5,-0.2 -2,-0.2 0.559 132.9 -90.0 -66.3 -7.8 40.5 45.0 -51.7 31 34 A G T < 5 + 0 0 33 -3,-2.2 2,-0.4 1,-0.3 -3,-0.2 0.578 68.6 158.5 111.2 6.0 41.0 44.0 -48.0 32 35 A W < - 0 0 26 -5,-2.3 2,-0.6 -6,-0.1 -1,-0.3 -0.569 18.2-171.7 -68.2 123.2 43.7 41.3 -48.2 33 36 A V > > - 0 0 62 -2,-0.4 3,-2.3 1,-0.1 5,-0.8 -0.977 12.8-153.7-119.4 103.7 45.4 41.0 -44.8 34 37 A A G > 5S+ 0 0 56 -2,-0.6 3,-1.1 1,-0.3 46,-0.2 0.814 91.2 54.9 -51.6 -38.1 48.4 38.8 -45.2 35 38 A S G 3 5S+ 0 0 99 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.550 107.8 50.8 -79.9 0.5 48.5 37.5 -41.6 36 39 A K G < 5S- 0 0 147 -3,-2.3 -1,-0.3 42,-0.1 -2,-0.2 0.237 97.6-137.8-111.7 -0.0 44.9 36.4 -41.9 37 40 A G T < 5 + 0 0 11 -3,-1.1 41,-0.4 -4,-0.4 3,-0.2 0.818 57.2 137.7 42.6 47.5 45.4 34.4 -45.2 38 41 A N >>< + 0 0 24 -5,-0.8 4,-2.0 1,-0.2 3,-0.8 0.037 16.4 120.4-107.2 19.9 42.1 35.7 -46.6 39 42 A L H 3> S+ 0 0 0 39,-0.5 4,-2.7 1,-0.3 7,-0.2 0.917 79.3 48.7 -51.7 -47.8 43.1 36.5 -50.2 40 43 A A H 34 S+ 0 0 25 -3,-0.2 -1,-0.3 1,-0.2 5,-0.1 0.725 109.1 54.2 -67.2 -26.0 40.5 34.1 -51.5 41 44 A D H <4 S+ 0 0 135 -3,-0.8 -1,-0.2 1,-0.1 -2,-0.2 0.838 119.1 32.6 -75.8 -37.0 37.8 35.6 -49.3 42 45 A V H < S+ 0 0 34 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.703 132.1 26.0 -96.9 -19.1 38.4 39.1 -50.6 43 46 A A S >< S- 0 0 7 -4,-2.7 3,-2.1 -5,-0.2 -1,-0.2 -0.598 85.5-149.5-142.5 70.9 39.5 38.6 -54.2 44 47 A P T 3 S+ 0 0 70 0, 0.0 3,-0.1 0, 0.0 -4,-0.1 -0.158 78.1 4.5 -48.8 128.5 37.8 35.4 -55.2 45 48 A G T 3 S+ 0 0 65 31,-0.3 2,-0.2 1,-0.3 -5,-0.1 0.555 103.3 125.4 73.9 8.8 39.8 33.4 -57.9 46 49 A K < - 0 0 68 -3,-2.1 2,-0.3 -7,-0.2 -1,-0.3 -0.665 40.9-164.4-100.8 157.7 42.7 35.9 -57.8 47 50 A S E -a 21 0A 3 -27,-2.0 -25,-1.6 -2,-0.2 2,-0.3 -0.941 30.2-106.1-136.3 147.7 46.4 35.3 -57.2 48 51 A V E +a 22 0A 1 -2,-0.3 24,-2.5 -27,-0.2 2,-0.3 -0.577 59.1 132.1 -80.1 133.5 49.0 37.9 -56.4 49 52 A G E +B 71 0B 4 -27,-2.5 22,-0.3 -2,-0.3 -2,-0.0 -0.953 29.1 60.7-174.4 161.8 51.4 38.7 -59.4 50 53 A G E + 0 0 12 20,-2.4 21,-0.2 1,-0.4 -27,-0.1 0.266 61.2 134.3 97.4 -8.0 53.1 41.4 -61.4 51 54 A D E -B 70 0B 31 19,-0.5 19,-2.1 -29,-0.2 -1,-0.4 -0.400 62.6-105.4 -71.4 155.8 55.2 43.2 -58.8 52 55 A I E -B 69 0B 84 17,-0.2 2,-0.5 -2,-0.0 17,-0.3 -0.552 28.2-145.8 -76.4 144.5 58.8 44.0 -59.6 53 56 A F E -B 68 0B 29 15,-2.0 15,-0.5 -2,-0.2 33,-0.0 -0.979 3.3-148.6-117.9 121.8 61.3 41.7 -57.9 54 57 A S - 0 0 98 -2,-0.5 -1,-0.2 13,-0.1 14,-0.1 0.901 8.4-151.2 -65.2 -44.2 64.5 43.5 -57.0 55 58 A N > + 0 0 23 2,-0.1 3,-2.7 4,-0.0 5,-0.1 0.862 31.6 164.8 74.0 27.4 67.0 40.6 -57.4 56 59 A R T 3 S+ 0 0 93 1,-0.3 -1,-0.0 2,-0.1 -3,-0.0 0.922 70.8 57.6 -49.0 -47.7 69.0 42.5 -54.8 57 60 A E T 3 S- 0 0 74 1,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.358 104.4-131.3 -68.6 4.7 71.0 39.2 -54.3 58 61 A G < + 0 0 53 -3,-2.7 4,-0.2 1,-0.1 -1,-0.1 0.641 65.3 138.2 56.6 12.7 71.9 39.2 -58.0 59 62 A K + 0 0 97 2,-0.1 44,-0.2 41,-0.1 -1,-0.1 0.670 57.9 58.5 -60.3 -23.9 70.7 35.5 -57.8 60 63 A L S S- 0 0 4 -5,-0.1 8,-0.0 1,-0.1 34,-0.0 -0.866 106.9 -84.9-109.3 144.8 69.0 36.0 -61.3 61 64 A P - 0 0 52 0, 0.0 2,-0.2 0, 0.0 -2,-0.1 -0.096 46.7-152.9 -54.1 126.0 70.8 36.9 -64.5 62 65 A G + 0 0 63 -4,-0.2 2,-0.3 3,-0.0 5,-0.1 -0.606 21.9 162.1 -99.7 160.1 71.2 40.7 -64.9 63 66 A K > - 0 0 137 3,-0.3 3,-1.7 -2,-0.2 2,-0.3 -0.921 50.9 -76.5-170.5 157.4 71.6 42.8 -68.1 64 67 A S T 3 S+ 0 0 121 -2,-0.3 3,-0.1 1,-0.3 -2,-0.0 -0.607 117.7 9.1 -69.3 129.2 71.1 46.5 -68.7 65 68 A G T 3 S+ 0 0 78 -2,-0.3 2,-0.7 1,-0.2 -1,-0.3 0.417 94.3 135.0 80.5 4.4 67.5 47.5 -68.9 66 69 A R < - 0 0 37 -3,-1.7 2,-0.3 22,-0.1 -3,-0.3 -0.827 31.8-175.6 -95.0 117.3 66.4 44.1 -67.7 67 70 A T - 0 0 65 -2,-0.7 22,-0.9 -3,-0.1 2,-0.3 -0.817 14.0-138.8-103.4 147.6 63.7 44.3 -65.0 68 71 A W E -BC 53 88B 10 -15,-0.5 -15,-2.0 -2,-0.3 2,-0.3 -0.819 16.1-174.1-112.9 152.8 62.3 41.3 -63.1 69 72 A R E -BC 52 87B 104 18,-2.0 18,-2.4 -2,-0.3 2,-0.3 -0.929 8.2-153.5-136.7 154.7 58.6 40.5 -62.1 70 73 A E E -BC 51 86B 15 -19,-2.1 -20,-2.4 -2,-0.3 -19,-0.5 -0.915 7.7-171.7-130.1 157.6 57.2 37.7 -60.1 71 74 A A E -BC 49 85B 0 14,-1.9 14,-2.6 -2,-0.3 2,-0.3 -0.985 29.7-109.4-149.5 149.0 53.9 35.9 -59.8 72 75 A D E - C 0 84B 0 -24,-2.5 2,-0.3 -2,-0.3 12,-0.3 -0.591 33.4-153.2 -77.9 139.5 52.4 33.4 -57.4 73 76 A I + 0 0 0 10,-2.1 10,-0.4 -2,-0.3 8,-0.2 -0.861 67.5 7.3-118.0 147.3 52.0 29.8 -58.8 74 77 A N S S+ 0 0 72 -72,-3.4 2,-0.3 -2,-0.3 -1,-0.2 0.589 83.6 153.6 61.0 19.3 49.6 27.1 -57.7 75 78 A Y + 0 0 7 -3,-0.2 -1,-0.2 -73,-0.2 3,-0.1 -0.610 8.4 146.3 -80.0 133.8 47.7 29.5 -55.4 76 79 A T - 0 0 112 1,-0.4 2,-0.3 -2,-0.3 -31,-0.3 0.584 64.1 -23.3-131.0 -52.1 44.0 28.7 -54.7 77 80 A S S S+ 0 0 77 2,-0.2 -1,-0.4 -33,-0.1 2,-0.2 -0.971 94.7 28.9-163.9 163.0 43.2 29.8 -51.1 78 81 A G S S- 0 0 28 -41,-0.4 -39,-0.5 -2,-0.3 -38,-0.2 -0.507 101.3 -0.8 85.6-152.3 44.6 30.5 -47.7 79 82 A F S S- 0 0 136 -2,-0.2 -2,-0.2 1,-0.1 -44,-0.1 -0.322 88.6 -91.9 -67.3 152.6 48.1 31.7 -47.0 80 83 A R - 0 0 67 -46,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.328 42.7-134.6 -66.0 153.4 50.4 32.3 -50.0 81 84 A N - 0 0 45 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.252 21.5-104.3-100.1-169.5 52.6 29.3 -50.9 82 85 A S S S+ 0 0 44 15,-0.2 17,-2.2 -2,-0.1 2,-0.5 0.359 82.8 107.9-102.1 5.5 56.3 29.2 -51.7 83 86 A D + 0 0 28 -10,-0.4 -10,-2.1 15,-0.1 2,-0.3 -0.746 41.2 167.2 -91.3 128.1 56.0 28.8 -55.5 84 87 A R E -CD 72 96B 2 12,-2.7 12,-2.0 -2,-0.5 2,-0.4 -0.966 28.9-145.4-140.5 150.1 56.8 31.7 -57.8 85 88 A I E -CD 71 95B 0 -14,-2.6 -14,-1.9 -2,-0.3 2,-0.4 -0.928 17.4-160.1-110.3 137.2 57.4 32.4 -61.4 86 89 A L E -CD 70 94B 0 8,-2.4 8,-2.6 -2,-0.4 2,-0.4 -0.991 11.9-178.9-119.8 122.8 60.1 35.1 -62.3 87 90 A Y E -CD 69 93B 18 -18,-2.4 -18,-2.0 -2,-0.4 6,-0.2 -0.988 13.9-144.2-130.0 141.6 59.9 36.7 -65.8 88 91 A S E > -C 68 0B 2 4,-2.0 3,-1.4 -2,-0.4 -20,-0.2 -0.411 32.2-104.6 -96.8 171.2 62.2 39.4 -67.2 89 92 A S T 3 S+ 0 0 61 -22,-0.9 -21,-0.1 1,-0.3 -1,-0.1 0.694 125.7 51.6 -68.9 -19.6 61.4 42.2 -69.6 90 93 A D T 3 S- 0 0 64 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.198 124.1-106.6-101.8 14.4 63.1 40.1 -72.3 91 94 A W < + 0 0 63 -3,-1.4 2,-0.3 1,-0.3 -2,-0.1 0.707 63.3 152.6 69.0 38.0 61.0 37.1 -71.4 92 95 A L - 0 0 40 13,-0.0 -4,-2.0 14,-0.0 2,-0.4 -0.731 30.9-154.1 -85.4 143.1 63.4 34.8 -69.6 93 96 A I E +D 87 0B 0 14,-2.0 13,-2.4 -2,-0.3 14,-1.6 -0.990 18.5 171.9-126.0 130.2 61.3 32.6 -67.2 94 97 A Y E -DE 86 105B 40 -8,-2.6 -8,-2.4 -2,-0.4 2,-0.3 -0.842 17.3-143.4-127.7 162.5 62.6 31.0 -64.0 95 98 A K E -DE 85 104B 63 9,-2.6 9,-1.9 -2,-0.3 2,-0.4 -0.932 9.2-169.8-129.4 154.3 60.8 29.2 -61.2 96 99 A T E +D 84 0B 2 -12,-2.0 -12,-2.7 -2,-0.3 7,-0.1 -0.978 12.6 172.6-138.7 136.0 61.4 29.0 -57.4 97 100 A T S S+ 0 0 71 5,-0.4 -15,-0.2 -2,-0.4 -14,-0.1 0.273 77.0 64.3-126.8 6.9 59.6 26.6 -55.2 98 101 A D S > S- 0 0 43 4,-0.5 3,-0.6 -14,-0.1 -15,-0.1 -0.084 121.1 -86.4-126.8 37.1 61.6 27.5 -52.2 99 102 A H T 3 S- 0 0 100 -17,-2.2 -16,-0.1 1,-0.2 -17,-0.0 0.962 85.4 -52.7 56.2 64.8 60.7 31.1 -51.5 100 103 A Y T 3 S+ 0 0 37 -18,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.464 111.4 111.1 46.9 24.0 63.2 32.8 -53.8 101 104 A Q S < S+ 0 0 138 -3,-0.6 2,-0.4 1,-0.2 -1,-0.1 0.881 84.1 21.1 -76.2 -44.1 66.2 31.0 -52.3 102 105 A T - 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