==== 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 1BSE . 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) . 16803.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 169 52.2 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 . 56 17.3 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 . 33 10.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 13.6 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 1 2 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 5 0 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 0 124 0, 0.0 2,-0.8 0, 0.0 46,-0.1 0.000 360.0 360.0 360.0 153.3 18.2 38.9 44.8 2 4 A I + 0 0 73 1,-0.1 19,-0.2 5,-0.1 0, 0.0 -0.946 360.0 127.1 -99.6 106.2 19.9 41.9 46.3 3 5 A N + 0 0 21 -2,-0.8 72,-3.5 69,-0.0 2,-0.3 -0.129 32.9 108.7-150.3 31.0 20.7 44.2 43.4 4 6 A T S > S- 0 0 69 70,-0.2 4,-2.9 71,-0.1 5,-0.5 -0.799 76.5-110.3-106.1 156.1 19.3 47.7 44.1 5 7 A F H > S+ 0 0 28 -2,-0.3 4,-2.7 1,-0.2 5,-0.2 0.945 118.3 38.9 -49.7 -51.0 21.5 50.8 45.0 6 8 A D H > S+ 0 0 95 2,-0.2 4,-2.2 1,-0.2 -1,-0.2 0.899 116.1 50.8 -72.2 -39.5 20.4 50.9 48.6 7 9 A G H > S+ 0 0 25 2,-0.2 4,-2.2 1,-0.2 -2,-0.2 0.904 116.8 38.4 -67.3 -41.1 20.4 47.1 49.1 8 10 A V H X S+ 0 0 0 -4,-2.9 4,-2.9 2,-0.2 -2,-0.2 0.943 114.9 54.7 -76.8 -47.4 23.8 46.5 47.8 9 11 A A H X S+ 0 0 0 -4,-2.7 4,-1.2 -5,-0.5 -2,-0.2 0.951 113.1 42.6 -48.3 -50.2 25.2 49.7 49.3 10 12 A D H >X S+ 0 0 82 -4,-2.2 4,-1.0 -5,-0.2 3,-0.6 0.951 113.4 51.5 -65.3 -47.0 24.0 48.7 52.8 11 13 A Y H >X>S+ 0 0 42 -4,-2.2 4,-1.9 1,-0.2 3,-1.1 0.960 108.9 52.8 -54.9 -49.4 25.1 45.0 52.4 12 14 A L H 3<5S+ 0 0 0 -4,-2.9 4,-0.4 1,-0.2 -1,-0.2 0.761 108.1 46.7 -54.4 -36.9 28.6 46.2 51.4 13 15 A Q H <<5S+ 0 0 73 -4,-1.2 -1,-0.2 -3,-0.6 -2,-0.2 0.579 120.5 41.9 -83.6 -18.7 29.4 48.5 54.4 14 16 A T H <<5S+ 0 0 88 -3,-1.1 -2,-0.2 -4,-1.0 -3,-0.1 0.936 129.0 20.8 -87.3 -72.7 28.1 45.8 56.7 15 17 A Y T <5S- 0 0 110 -4,-1.9 -3,-0.2 2,-0.2 -2,-0.1 0.431 90.7-135.1 -80.1 -11.7 29.5 42.5 55.5 16 18 A H S - 0 0 7 0, 0.0 3,-1.2 0, 0.0 -1,-0.2 -0.075 42.4-106.1 -63.0 162.5 25.8 39.6 47.8 20 22 A D T 3 S+ 0 0 94 1,-0.3 -2,-0.0 -3,-0.1 27,-0.0 0.593 111.1 74.9 -79.4 -4.9 26.1 36.1 46.5 21 23 A N T 3 S+ 0 0 19 -19,-0.2 27,-2.4 26,-0.1 2,-0.4 0.197 80.2 96.1 -89.8 9.0 24.2 36.8 43.2 22 24 A Y E < +a 48 0A 17 -3,-1.2 2,-0.3 25,-0.2 27,-0.2 -0.862 47.9 174.2-103.5 143.7 27.4 38.6 41.9 23 25 A I E -a 49 0A 14 25,-1.8 27,-2.0 -2,-0.4 29,-0.2 -0.961 31.5-109.6-141.5 149.8 30.0 37.0 39.7 24 26 A T > - 0 0 33 -2,-0.3 4,-2.2 25,-0.2 5,-0.1 -0.253 31.7-107.4 -76.3 168.3 33.0 38.6 38.0 25 27 A K H > S+ 0 0 57 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.922 121.0 46.5 -60.3 -50.2 33.3 39.1 34.3 26 28 A S H > S+ 0 0 83 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.876 111.5 52.8 -63.0 -30.9 35.8 36.3 33.8 27 29 A E H > S+ 0 0 95 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.916 110.2 48.0 -65.4 -44.4 33.7 34.0 36.0 28 30 A A H <>S+ 0 0 0 -4,-2.2 5,-1.9 2,-0.2 3,-0.4 0.951 111.1 50.5 -62.9 -48.2 30.7 34.7 33.8 29 31 A Q H ><5S+ 0 0 106 -4,-2.7 3,-1.5 1,-0.2 -1,-0.2 0.830 104.1 58.6 -61.2 -38.6 32.7 34.1 30.6 30 32 A A H 3<5S+ 0 0 84 -4,-2.1 -1,-0.2 1,-0.3 -2,-0.2 0.887 106.3 49.1 -58.1 -41.5 33.8 30.8 32.1 31 33 A L T 3<5S- 0 0 59 -4,-1.6 -1,-0.3 -3,-0.4 -2,-0.2 0.420 132.7 -89.8 -74.9 -4.7 30.1 29.8 32.4 32 34 A G T < 5 + 0 0 34 -3,-1.5 -3,-0.2 1,-0.3 2,-0.2 0.631 69.5 156.7 107.2 6.9 29.4 30.8 28.8 33 35 A W < - 0 0 21 -5,-1.9 2,-0.4 -8,-0.1 -1,-0.3 -0.495 18.2-172.5 -69.3 131.2 28.4 34.5 29.0 34 36 A V > > - 0 0 59 -2,-0.2 3,-1.4 1,-0.1 5,-0.9 -0.945 16.6-150.6-130.6 108.0 29.0 36.2 25.7 35 37 A A G > 5S+ 0 0 57 -2,-0.4 3,-0.8 1,-0.3 46,-0.2 0.676 92.2 60.6 -49.3 -38.1 28.5 40.0 26.0 36 38 A S G 3 5S+ 0 0 105 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.671 107.8 42.1 -66.4 -29.0 27.4 40.3 22.3 37 39 A K G < 5S- 0 0 146 -3,-1.4 -1,-0.3 42,-0.1 -2,-0.2 0.330 98.6-135.8 -99.7 2.2 24.5 38.0 22.7 38 40 A G T < 5 + 0 0 8 -3,-0.8 41,-0.5 -4,-0.3 3,-0.3 0.831 55.7 142.0 47.1 44.2 23.3 39.4 26.1 39 41 A N >>< + 0 0 23 -5,-0.9 4,-1.6 1,-0.2 3,-1.4 0.144 17.1 119.9-102.7 18.8 22.8 35.8 27.4 40 42 A L H 3> S+ 0 0 0 39,-0.4 4,-2.7 1,-0.3 3,-0.3 0.887 76.7 52.5 -49.9 -49.7 23.9 36.2 31.0 41 43 A A H 34 S+ 0 0 28 -3,-0.3 -1,-0.3 38,-0.3 5,-0.1 0.717 108.1 53.0 -62.9 -26.9 20.6 35.2 32.4 42 44 A D H <4 S+ 0 0 126 -3,-1.4 -1,-0.3 2,-0.1 -2,-0.2 0.839 119.8 29.8 -78.6 -37.2 20.7 32.0 30.3 43 45 A V H < S+ 0 0 39 -4,-1.6 -2,-0.2 -3,-0.3 -3,-0.1 0.686 133.0 31.1 -95.6 -16.9 24.1 30.8 31.5 44 46 A A S >< S- 0 0 5 -4,-2.7 3,-1.8 -5,-0.2 -1,-0.2 -0.654 83.5-155.8-140.7 68.0 24.1 32.2 35.0 45 47 A P T 3 S+ 0 0 67 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.230 77.1 4.6 -52.6 133.2 20.5 32.3 36.1 46 48 A G T 3 S+ 0 0 52 31,-0.3 2,-0.3 1,-0.2 -5,-0.1 0.518 104.0 120.1 65.7 10.9 19.8 34.9 38.8 47 49 A K < - 0 0 66 -3,-1.8 2,-0.3 -7,-0.2 -1,-0.2 -0.690 43.0-163.4-103.6 150.8 23.4 36.3 38.7 48 50 A S E -a 22 0A 2 -27,-2.4 -25,-1.8 -2,-0.3 2,-0.3 -0.897 31.8-103.4-128.1 153.5 24.7 39.8 38.0 49 51 A I E +a 23 0A 1 -2,-0.3 24,-2.6 -27,-0.2 2,-0.3 -0.656 61.5 132.0 -83.2 140.2 28.2 40.9 37.0 50 52 A G E +B 72 0B 2 -27,-2.0 22,-0.3 -2,-0.3 -2,-0.0 -0.915 33.1 62.7-178.2 150.7 30.0 42.6 40.0 51 53 A G E + 0 0 23 20,-2.5 2,-0.2 1,-0.4 21,-0.2 0.348 63.5 131.2 106.0 -7.9 33.4 42.5 41.9 52 54 A D E - 0 0 33 19,-0.5 19,-2.4 -29,-0.2 -1,-0.4 -0.464 65.2-106.1 -77.2 145.6 35.7 43.6 39.1 53 55 A I E -B 70 0B 86 17,-0.2 2,-0.6 -2,-0.2 17,-0.3 -0.569 25.3-146.9 -72.9 136.9 38.2 46.4 39.9 54 56 A F - 0 0 33 15,-2.2 15,-0.5 -2,-0.2 -1,-0.0 -0.929 7.1-151.8-102.6 121.1 37.3 49.7 38.3 55 57 A S - 0 0 96 -2,-0.6 14,-0.1 13,-0.1 -1,-0.1 0.855 9.7-148.1 -73.0 -32.4 40.6 51.4 37.5 56 58 A N > + 0 0 25 12,-0.1 3,-1.5 1,-0.1 5,-0.2 0.743 37.7 155.4 77.4 23.5 39.5 55.1 37.7 57 59 A R T 3 + 0 0 92 1,-0.3 -1,-0.1 2,-0.1 -3,-0.0 0.694 65.8 63.6 -66.9 -16.9 41.9 56.3 35.1 58 60 A E T 3 S- 0 0 144 1,-0.1 -1,-0.3 0, 0.0 2,-0.1 0.096 105.7-131.5 -89.8 23.4 39.7 59.4 34.2 59 61 A G < + 0 0 58 -3,-1.5 4,-0.2 1,-0.1 -2,-0.1 0.278 69.4 128.3 44.0 4.7 40.5 60.4 37.8 60 62 A K + 0 0 97 -2,-0.1 -1,-0.1 2,-0.1 44,-0.1 0.670 56.2 68.2 -59.9 -24.8 36.8 61.2 38.4 61 63 A L S S- 0 0 3 -5,-0.2 2,-0.2 1,-0.1 8,-0.1 -0.818 105.5 -90.9 -96.1 138.8 36.5 59.0 41.6 62 64 A P - 0 0 52 0, 0.0 -2,-0.1 0, 0.0 -1,-0.1 -0.189 46.9-149.9 -53.0 115.1 38.4 60.2 44.7 63 65 A G + 0 0 59 -4,-0.2 2,-0.2 -2,-0.2 5,-0.1 -0.323 26.2 155.7 -80.3 162.6 42.0 58.7 44.7 64 66 A K > - 0 0 125 3,-0.2 3,-0.7 -2,-0.1 2,-0.4 -0.875 47.3 -92.7 177.0 155.2 44.1 57.8 47.7 65 67 A S T 3 S+ 0 0 121 -2,-0.2 3,-0.1 1,-0.2 -2,-0.0 -0.758 114.3 26.2 -90.0 135.1 46.9 55.3 48.4 66 68 A G T 3 S+ 0 0 74 -2,-0.4 2,-0.5 1,-0.3 -1,-0.2 0.064 100.4 119.2 101.0 -18.1 45.7 52.0 49.7 67 69 A R < + 0 0 41 -3,-0.7 2,-0.4 23,-0.1 -1,-0.3 -0.595 39.1 179.6 -95.7 137.5 42.4 52.7 48.0 68 70 A T - 0 0 48 -2,-0.5 22,-0.5 -3,-0.1 2,-0.4 -0.981 19.3-138.2-125.2 125.5 41.0 50.5 45.3 69 71 A W E - C 0 89B 8 -15,-0.5 -15,-2.2 -2,-0.4 2,-0.3 -0.702 18.8-174.4 -92.6 139.8 37.8 51.0 43.4 70 72 A R E -BC 53 88B 100 18,-3.2 18,-3.6 -2,-0.4 2,-0.3 -0.980 8.7-151.3-127.7 145.8 35.4 48.0 42.6 71 73 A E E - C 0 87B 12 -19,-2.4 -20,-2.5 -2,-0.3 -19,-0.5 -0.795 10.0-174.3-115.3 158.2 32.2 48.1 40.5 72 74 A A E -BC 50 86B 0 14,-1.6 14,-2.4 -22,-0.3 2,-0.3 -0.960 31.0-112.0-146.6 142.5 28.9 46.0 40.6 73 75 A D E - C 0 85B 0 -24,-2.6 2,-0.3 -2,-0.3 12,-0.3 -0.636 32.8-151.1 -75.7 140.6 26.0 46.1 38.1 74 76 A I + 0 0 0 10,-2.3 10,-0.4 -2,-0.3 -70,-0.2 -0.833 66.0 7.3-119.0 144.7 22.7 47.5 39.6 75 77 A N S S+ 0 0 77 -72,-3.5 2,-0.4 -2,-0.3 -1,-0.2 0.642 82.9 151.7 63.7 22.5 19.1 46.6 38.6 76 78 A Y + 0 0 8 -3,-0.2 -1,-0.2 -73,-0.2 3,-0.1 -0.684 12.9 149.7 -91.4 142.1 19.9 43.8 36.2 77 79 A T - 0 0 115 1,-0.4 2,-0.3 -2,-0.4 -31,-0.3 0.651 65.5 -31.4-129.7 -45.1 17.6 40.9 35.6 78 80 A S S S+ 0 0 73 2,-0.2 -1,-0.4 -33,-0.1 2,-0.2 -0.960 92.9 43.5-170.1 169.1 18.2 39.8 32.1 79 81 A G S S- 0 0 32 -41,-0.5 -39,-0.4 -2,-0.3 -38,-0.3 -0.512 101.4 -9.9 86.7-160.3 19.3 40.7 28.5 80 82 A F S S- 0 0 137 -2,-0.2 -2,-0.2 1,-0.1 -44,-0.1 -0.416 88.9 -87.4 -70.1 150.3 22.2 43.0 27.8 81 83 A R - 0 0 61 -46,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.277 43.1-137.2 -63.9 146.5 23.8 44.9 30.8 82 84 A N - 0 0 44 -8,-0.2 -1,-0.1 2,-0.2 17,-0.1 -0.124 25.7 -99.2 -88.7-168.2 22.2 48.3 31.7 83 85 A S S S+ 0 0 42 15,-0.2 17,-2.2 -2,-0.1 2,-0.5 0.323 83.4 109.5-104.3 5.5 24.1 51.5 32.5 84 86 A D + 0 0 25 -10,-0.4 -10,-2.3 14,-0.2 2,-0.3 -0.782 38.5 166.2 -90.3 123.8 23.8 51.3 36.3 85 87 A R E -CD 73 97B 4 12,-2.5 12,-1.8 -2,-0.5 2,-0.4 -0.940 30.5-144.3-136.7 153.2 26.8 50.6 38.5 86 88 A I E -CD 72 96B 0 -14,-2.4 -14,-1.6 -2,-0.3 2,-0.5 -0.929 19.7-158.9-109.8 134.0 27.7 50.9 42.2 87 89 A V E -CD 71 95B 0 8,-3.0 8,-2.6 -2,-0.4 2,-0.3 -0.980 15.9-177.3-119.0 122.8 31.4 51.9 42.6 88 90 A Y E -CD 70 94B 19 -18,-3.6 -18,-3.2 -2,-0.5 2,-0.2 -0.955 11.7-143.3-124.1 151.3 32.8 51.0 46.0 89 91 A S E > -C 69 0B 2 4,-2.0 3,-1.5 -2,-0.3 -20,-0.2 -0.663 30.1-106.5-109.0 174.8 36.2 51.6 47.7 90 92 A S T 3 S+ 0 0 48 -22,-0.5 -23,-0.1 1,-0.3 -21,-0.1 0.745 122.3 51.2 -62.6 -35.0 38.5 49.7 50.0 91 93 A D T 3 S- 0 0 69 -23,-0.1 -1,-0.3 2,-0.1 -24,-0.0 -0.066 123.9-101.8 -97.9 31.2 37.4 52.1 52.8 92 94 A W < + 0 0 69 -3,-1.5 2,-0.4 1,-0.2 -2,-0.1 0.645 66.7 152.6 58.4 31.5 33.7 51.6 52.2 93 95 A L - 0 0 38 14,-0.0 -4,-2.0 13,-0.0 2,-0.5 -0.720 30.6-152.2 -82.7 144.3 32.9 54.8 50.3 94 96 A I E +D 88 0B 0 14,-2.1 13,-3.9 -2,-0.4 14,-1.6 -0.930 20.3 167.8-127.3 124.1 29.9 54.2 48.0 95 97 A Y E -DE 87 106B 37 -8,-2.6 -8,-3.0 -2,-0.5 2,-0.3 -0.847 15.9-151.1-121.9 160.4 29.2 56.0 44.7 96 98 A K E -DE 86 105B 66 9,-3.0 9,-2.0 -2,-0.3 2,-0.3 -0.922 7.9-171.7-133.6 159.9 26.7 55.3 41.9 97 99 A T E -D 85 0B 2 -12,-1.8 -12,-2.5 -2,-0.3 3,-0.2 -0.979 10.3-179.9-142.7 133.4 26.6 56.0 38.2 98 100 A T S S+ 0 0 70 5,-0.3 -14,-0.2 -2,-0.3 -15,-0.2 0.091 79.1 63.4-120.0 17.4 23.5 55.5 36.0 99 101 A D S > S- 0 0 38 4,-0.4 3,-0.6 -14,-0.1 -15,-0.2 0.001 121.2 -84.5-135.6 37.7 25.3 56.6 32.8 100 102 A H T 3 S- 0 0 97 -17,-2.2 -16,-0.1 1,-0.2 -2,-0.1 0.939 87.3 -56.7 61.0 51.3 28.1 54.2 32.2 101 103 A Y T 3 S+ 0 0 40 -18,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.586 106.6 118.0 55.9 20.3 30.6 55.9 34.5 102 104 A Q S < S+ 0 0 119 -3,-0.6 2,-0.3 1,-0.3 -1,-0.1 0.938 84.1 17.0 -69.1 -52.7 30.5 59.3 32.9 103 105 A T S S- 0 0 89 -4,-0.1 -4,-0.4 2,-0.0 2,-0.4 -0.885 70.1-164.1-122.1 142.1 29.1 60.9 36.1 104 106 A F - 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