==== 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 1BSC . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR A.M.BUCKLE,K.HENRICK,A.R.FERSHT . 323 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16792.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 172 53.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 11 3.4 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 58 18.0 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 . 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 . 1 0.3 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 1.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 14.2 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 2 1 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 . 1 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 4 0 5 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 0 105 0, 0.0 2,-0.8 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 171.6 71.9 13.4 -43.2 2 4 A I + 0 0 63 1,-0.1 19,-0.2 5,-0.1 0, 0.0 -0.945 360.0 132.6 -98.1 103.2 75.4 13.2 -44.9 3 5 A N + 0 0 27 -2,-0.8 72,-3.3 72,-0.0 2,-0.3 0.037 30.6 107.6-144.6 25.6 77.6 12.7 -41.8 4 6 A T S > S- 0 0 68 70,-0.2 4,-3.0 71,-0.1 5,-0.3 -0.718 77.3-112.4-101.1 156.0 80.0 9.8 -42.6 5 7 A F H > S+ 0 0 26 -2,-0.3 4,-2.9 1,-0.2 5,-0.1 0.918 118.9 39.1 -51.8 -51.6 83.8 10.2 -43.4 6 8 A D H > S+ 0 0 94 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.858 115.7 49.6 -66.4 -46.6 83.2 9.2 -47.0 7 9 A G H > S+ 0 0 25 2,-0.2 4,-2.1 1,-0.2 -2,-0.2 0.908 117.7 41.1 -60.6 -45.3 80.0 11.0 -47.6 8 10 A V H X S+ 0 0 0 -4,-3.0 4,-2.5 2,-0.2 -2,-0.2 0.942 114.4 50.5 -71.4 -47.1 81.3 14.2 -46.2 9 11 A A H X S+ 0 0 0 -4,-2.9 4,-1.8 -5,-0.3 -2,-0.2 0.897 112.9 46.2 -58.5 -42.4 84.7 14.0 -47.8 10 12 A D H X S+ 0 0 78 -4,-2.5 4,-1.0 1,-0.2 -1,-0.2 0.880 112.9 49.9 -69.3 -38.8 83.3 13.3 -51.2 11 13 A Y H X>S+ 0 0 47 -4,-2.1 4,-2.1 1,-0.2 5,-0.6 0.862 109.5 51.1 -65.9 -38.4 80.8 16.1 -50.9 12 14 A L H X5S+ 0 0 0 -4,-2.5 4,-1.3 1,-0.2 -1,-0.2 0.902 109.5 49.6 -65.3 -41.1 83.4 18.7 -49.8 13 15 A Q H <5S+ 0 0 72 -4,-1.8 -1,-0.2 2,-0.2 -2,-0.2 0.692 119.2 40.4 -71.6 -20.1 85.7 17.9 -52.7 14 16 A T H <5S+ 0 0 91 -4,-1.0 -2,-0.2 -3,-0.2 -3,-0.1 0.959 130.3 18.4 -90.5 -62.2 82.8 18.3 -55.1 15 17 A Y H <5S- 0 0 107 -4,-2.1 -3,-0.2 2,-0.2 -2,-0.2 0.444 93.6-131.2 -87.3 -10.4 80.7 21.2 -54.0 16 18 A H S < - 0 0 8 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.257 46.0 -98.0 -62.4 158.4 76.1 19.5 -46.5 20 22 A D T 3 S+ 0 0 96 1,-0.3 -2,-0.0 -3,-0.1 0, 0.0 0.553 114.4 76.3 -55.1 -14.9 73.1 21.6 -45.1 21 23 A N T 3 S+ 0 0 19 -19,-0.2 27,-1.8 26,-0.1 2,-0.4 0.240 77.9 90.1 -88.6 13.4 73.1 19.6 -41.9 22 24 A Y E < +a 48 0A 16 -3,-1.5 2,-0.3 25,-0.2 27,-0.2 -0.851 48.8 178.4-108.8 147.6 76.1 21.3 -40.4 23 25 A I E -a 49 0A 17 25,-2.1 27,-2.4 -2,-0.4 29,-0.2 -0.976 30.1-112.6-139.9 147.2 76.1 24.4 -38.2 24 26 A T > - 0 0 32 -2,-0.3 4,-2.3 25,-0.2 5,-0.1 -0.169 34.8-103.5 -72.8 172.3 79.1 26.2 -36.6 25 27 A K H > S+ 0 0 64 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.880 122.9 52.2 -64.3 -36.7 79.6 26.3 -32.8 26 28 A S H > S+ 0 0 73 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.851 108.8 47.7 -66.6 -40.5 78.3 29.9 -32.7 27 29 A E H > S+ 0 0 86 2,-0.2 4,-1.6 1,-0.2 -2,-0.2 0.915 113.3 50.5 -64.9 -43.7 75.1 29.1 -34.7 28 30 A A H X>S+ 0 0 0 -4,-2.3 5,-2.0 1,-0.2 4,-0.6 0.926 109.7 48.9 -56.7 -54.7 74.6 26.1 -32.3 29 31 A Q H ><5S+ 0 0 123 -4,-2.7 3,-1.7 1,-0.2 -1,-0.2 0.910 106.6 56.1 -53.2 -46.0 75.1 28.2 -29.2 30 32 A A H 3<5S+ 0 0 93 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.884 104.9 53.9 -57.5 -40.5 72.6 30.9 -30.4 31 33 A L H 3<5S- 0 0 51 -4,-1.6 -1,-0.3 -3,-0.2 -2,-0.2 0.567 132.8 -89.5 -73.0 -9.7 70.0 28.2 -30.8 32 34 A G T <<5 + 0 0 34 -3,-1.7 2,-0.4 -4,-0.6 -3,-0.2 0.569 69.0 158.8 112.5 15.3 70.4 27.1 -27.1 33 35 A W < - 0 0 26 -5,-2.0 2,-0.5 -6,-0.1 -1,-0.3 -0.631 17.4-173.1 -74.8 123.8 73.2 24.4 -27.5 34 36 A V > > - 0 0 63 -2,-0.4 3,-1.9 1,-0.1 5,-0.9 -0.972 13.7-155.5-121.4 104.2 74.8 24.0 -24.0 35 37 A A G > 5S+ 0 0 55 -2,-0.5 3,-1.9 1,-0.3 46,-0.1 0.825 91.3 59.2 -47.0 -43.8 77.9 21.7 -24.5 36 38 A S G 3 5S+ 0 0 111 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.668 107.4 46.3 -65.6 -20.6 77.7 20.6 -20.8 37 39 A K G < 5S- 0 0 149 -3,-1.9 -1,-0.3 42,-0.1 -2,-0.2 0.238 98.8-136.2-100.6 4.8 74.2 19.3 -21.2 38 40 A G T < 5 + 0 0 10 -3,-1.9 41,-0.5 -4,-0.2 3,-0.3 0.771 57.2 139.8 43.9 41.0 74.9 17.4 -24.5 39 41 A N >>< + 0 0 20 -5,-0.9 4,-1.9 1,-0.2 3,-1.5 0.181 15.2 119.7-102.0 15.3 71.6 18.8 -25.9 40 42 A L H 3> S+ 0 0 1 39,-0.4 4,-2.6 1,-0.3 3,-0.2 0.916 78.9 51.1 -46.0 -51.6 72.5 19.6 -29.6 41 43 A A H 34 S+ 0 0 27 38,-0.3 -1,-0.3 -3,-0.3 5,-0.1 0.776 108.6 52.4 -61.6 -24.1 69.8 17.2 -30.9 42 44 A D H <4 S+ 0 0 133 -3,-1.5 -1,-0.2 1,-0.1 -2,-0.2 0.851 121.2 30.8 -78.3 -38.3 67.1 18.7 -28.7 43 45 A V H < S+ 0 0 40 -4,-1.9 -2,-0.2 -3,-0.2 -3,-0.1 0.600 132.4 27.7 -97.9 -11.7 67.8 22.2 -29.8 44 46 A A S >< S- 0 0 4 -4,-2.6 3,-2.1 -5,-0.2 -1,-0.2 -0.607 84.7-151.7-149.5 66.2 69.0 21.8 -33.4 45 47 A P T 3 S+ 0 0 88 0, 0.0 -4,-0.1 0, 0.0 3,-0.1 -0.172 76.3 4.3 -49.8 128.9 67.3 18.5 -34.6 46 48 A G T 3 S+ 0 0 57 31,-0.3 2,-0.2 1,-0.2 -5,-0.1 0.524 102.8 123.5 70.5 12.3 69.3 16.7 -37.3 47 49 A K < - 0 0 72 -3,-2.1 2,-0.3 -7,-0.2 -1,-0.2 -0.650 42.2-162.5-102.5 155.9 72.2 19.1 -37.2 48 50 A S E -a 22 0A 3 -27,-1.8 -25,-2.1 -2,-0.2 2,-0.3 -0.933 31.2-103.6-130.4 149.6 75.9 18.4 -36.5 49 51 A I E +a 23 0A 1 -2,-0.3 24,-3.1 -27,-0.2 2,-0.3 -0.606 61.4 133.7 -78.2 128.8 78.7 21.0 -35.5 50 52 A G E +B 72 0B 3 -27,-2.4 22,-0.3 -2,-0.3 -32,-0.0 -0.950 30.4 58.8-172.0 156.2 80.9 21.8 -38.5 51 53 A G E + 0 0 19 20,-3.1 21,-0.2 1,-0.3 -27,-0.1 0.349 62.6 136.4 101.5 -6.2 82.6 24.6 -40.5 52 54 A D E -B 71 0B 32 19,-0.5 19,-1.8 -29,-0.2 -1,-0.3 -0.428 61.2-109.6 -73.8 150.9 84.7 26.1 -37.7 53 55 A I E -B 70 0B 89 17,-0.2 2,-0.5 -2,-0.1 17,-0.3 -0.545 27.8-143.9 -72.2 145.0 88.4 27.0 -38.5 54 56 A F E -B 69 0B 37 15,-2.5 15,-0.5 -2,-0.2 -1,-0.0 -0.969 1.7-148.6-111.8 126.2 90.8 24.7 -36.8 55 57 A S - 0 0 99 -2,-0.5 -1,-0.1 1,-0.1 4,-0.1 0.840 8.6-154.3 -69.9 -33.6 94.1 26.5 -35.7 56 58 A N > + 0 0 25 2,-0.1 3,-2.2 1,-0.1 5,-0.1 0.828 34.7 158.8 66.0 22.8 96.4 23.5 -36.1 57 59 A R T 3 + 0 0 89 1,-0.3 -1,-0.1 2,-0.1 -3,-0.0 0.909 66.2 59.3 -51.2 -46.6 98.5 25.3 -33.5 58 60 A E T 3 S- 0 0 81 1,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.217 107.0-130.4 -69.9 16.4 100.3 22.0 -32.7 59 61 A G < + 0 0 55 -3,-2.2 4,-0.2 1,-0.1 -2,-0.1 0.600 65.8 133.0 42.8 23.7 101.4 21.9 -36.3 60 62 A K + 0 0 105 41,-0.1 -1,-0.1 2,-0.1 44,-0.1 0.766 57.0 63.5 -72.6 -25.4 100.3 18.3 -36.8 61 63 A L S S- 0 0 5 -5,-0.1 2,-0.1 1,-0.1 8,-0.0 -0.788 103.4 -88.4-101.1 145.0 98.5 18.9 -40.1 62 64 A P - 0 0 51 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.191 46.7-156.4 -57.5 125.9 100.4 20.0 -43.2 63 65 A G + 0 0 58 -4,-0.2 2,-0.3 -2,-0.1 5,-0.1 -0.584 19.1 164.8 -98.7 161.3 100.7 23.8 -43.4 64 66 A K > - 0 0 85 3,-0.3 3,-2.5 -2,-0.2 2,-0.1 -0.885 46.7 -80.8-177.0 147.4 101.2 26.0 -46.5 65 67 A S T 3 S+ 0 0 117 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 -0.403 117.5 15.6 -63.1 128.3 100.8 29.7 -47.2 66 68 A G T 3 S+ 0 0 78 1,-0.3 2,-0.5 -2,-0.1 -1,-0.3 0.417 98.2 132.4 85.1 3.1 97.3 30.7 -47.9 67 69 A R < - 0 0 48 -3,-2.5 2,-0.3 23,-0.1 -3,-0.3 -0.828 33.9-174.2 -95.0 131.8 96.1 27.4 -46.4 68 70 A T - 0 0 51 -2,-0.5 22,-0.8 -3,-0.1 2,-0.4 -0.925 13.6-141.7-117.3 141.8 93.3 27.3 -43.9 69 71 A W E -BC 54 89B 9 -15,-0.5 -15,-2.5 -2,-0.3 2,-0.3 -0.852 16.6-176.7-108.3 143.6 91.9 24.3 -41.9 70 72 A R E -BC 53 88B 88 18,-2.5 18,-2.4 -2,-0.4 2,-0.3 -0.884 9.4-151.5-131.0 155.7 88.3 23.6 -41.1 71 73 A E E -BC 52 87B 15 -19,-1.8 -20,-3.1 -2,-0.3 -19,-0.5 -0.888 8.6-171.8-127.5 157.5 86.7 20.8 -39.1 72 74 A A E -BC 50 86B 0 14,-1.6 14,-2.4 -2,-0.3 -22,-0.2 -0.971 29.4-112.8-151.4 138.4 83.4 19.0 -39.0 73 75 A D E - C 0 85B 0 -24,-3.1 2,-0.4 -2,-0.3 12,-0.3 -0.517 33.6-153.2 -71.2 139.5 81.9 16.5 -36.6 74 76 A I + 0 0 0 10,-2.7 10,-0.4 -2,-0.2 -70,-0.2 -0.877 66.0 8.0-119.8 143.7 81.5 13.0 -38.0 75 77 A N S S+ 0 0 70 -72,-3.3 2,-0.3 -2,-0.4 -1,-0.2 0.626 83.4 155.3 69.1 14.7 79.0 10.2 -37.1 76 78 A Y + 0 0 8 -73,-0.2 -1,-0.2 -3,-0.2 3,-0.1 -0.597 11.0 147.3 -80.3 136.0 77.0 12.5 -34.8 77 79 A T - 0 0 114 1,-0.5 2,-0.3 -2,-0.3 -31,-0.3 0.610 65.6 -31.7-126.7 -50.4 73.4 11.7 -34.1 78 80 A S S S+ 0 0 77 2,-0.2 -1,-0.5 -33,-0.1 2,-0.2 -0.964 94.7 43.6-165.5 169.4 72.5 12.9 -30.5 79 81 A G S S- 0 0 33 -41,-0.5 -39,-0.4 -2,-0.3 -38,-0.3 -0.483 100.3 -12.0 84.1-163.6 74.1 13.3 -27.0 80 82 A F S S- 0 0 135 -2,-0.2 -2,-0.2 1,-0.1 -44,-0.1 -0.402 88.3 -85.9 -66.2 152.7 77.5 14.8 -26.3 81 83 A R - 0 0 66 -46,-0.1 -1,-0.1 -2,-0.1 2,-0.1 -0.244 45.7-135.5 -62.6 148.7 79.9 15.3 -29.2 82 84 A N - 0 0 43 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.171 23.0-101.7 -93.1-166.8 82.0 12.3 -30.1 83 85 A S S S+ 0 0 40 15,-0.2 17,-2.1 -2,-0.1 2,-0.5 0.359 84.3 106.1-101.9 3.4 85.7 12.1 -31.0 84 86 A D + 0 0 25 -10,-0.4 -10,-2.7 14,-0.2 2,-0.3 -0.820 39.5 159.2 -94.3 125.5 85.4 11.9 -34.7 85 87 A R E -CD 73 97B 6 12,-2.5 12,-2.1 -2,-0.5 2,-0.4 -0.932 33.4-139.9-141.1 154.7 86.2 14.8 -37.0 86 88 A V E -CD 72 96B 0 -14,-2.4 -14,-1.6 -2,-0.3 2,-0.5 -0.923 18.2-157.5-108.9 140.2 87.1 15.5 -40.7 87 89 A L E -CD 71 95B 0 8,-2.4 8,-3.0 -2,-0.4 2,-0.3 -0.998 16.3-177.6-116.0 120.9 89.8 18.2 -41.1 88 90 A Y E -CD 70 94B 17 -18,-2.4 -18,-2.5 -2,-0.5 6,-0.2 -0.948 12.8-140.9-126.3 148.5 89.6 19.9 -44.6 89 91 A S E > -C 69 0B 1 4,-1.9 3,-1.6 -2,-0.3 -20,-0.2 -0.493 29.7-107.6-103.6 171.6 91.9 22.5 -46.2 90 92 A S T 3 S+ 0 0 50 -22,-0.8 -21,-0.1 1,-0.3 -23,-0.1 0.775 126.5 48.9 -65.6 -25.5 91.3 25.6 -48.5 91 93 A D T 3 S- 0 0 74 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.246 124.4-107.9 -99.2 14.4 92.9 23.4 -51.2 92 94 A W < + 0 0 62 -3,-1.6 2,-0.3 1,-0.2 -2,-0.1 0.802 61.2 154.7 70.4 32.7 90.7 20.5 -50.3 93 95 A L - 0 0 39 14,-0.0 -4,-1.9 13,-0.0 2,-0.5 -0.723 31.2-150.6 -80.6 149.7 93.1 18.1 -48.6 94 96 A I E +D 88 0B 0 14,-2.0 13,-2.9 -2,-0.3 14,-1.5 -0.980 19.2 173.5-126.4 127.1 90.9 15.8 -46.3 95 97 A Y E -DE 87 106B 38 -8,-3.0 -8,-2.4 -2,-0.5 2,-0.4 -0.854 16.3-143.7-124.8 159.8 92.1 14.2 -43.1 96 98 A K E -DE 86 105B 69 9,-3.1 9,-1.7 -2,-0.3 2,-0.4 -0.945 10.8-173.8-128.6 151.7 90.4 12.2 -40.4 97 99 A T E +D 85 0B 2 -12,-2.1 -12,-2.5 -2,-0.4 7,-0.1 -0.987 11.9 173.0-136.2 133.8 90.8 12.0 -36.6 98 100 A T S S+ 0 0 72 -2,-0.4 -15,-0.2 5,-0.3 -14,-0.2 0.176 78.9 61.3-121.9 9.5 88.9 9.5 -34.4 99 101 A D S > S- 0 0 44 4,-0.4 3,-0.6 -14,-0.1 -15,-0.1 -0.126 121.4 -85.7-131.3 37.1 90.8 10.5 -31.2 100 102 A H T 3 S- 0 0 96 -17,-2.1 -16,-0.1 1,-0.2 -17,-0.0 0.913 86.2 -53.7 57.7 54.4 90.1 14.1 -30.6 101 103 A Y T 3 S+ 0 0 49 -18,-0.3 -1,-0.2 2,-0.3 3,-0.1 0.581 110.1 113.4 57.6 20.8 92.7 15.7 -32.9 102 104 A Q S < S+ 0 0 127 -3,-0.6 2,-0.4 1,-0.3 -2,-0.1 0.921 83.4 21.9 -77.6 -52.0 95.6 13.8 -31.3 103 105 A T - 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