==== 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 09-MAR-95 1BRH . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR P.C.CRAMER,A.BUCKLE,A.FERSHT . 321 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 16779.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 170 53.0 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 . 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 . 32 10.0 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 . 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 4 A I 0 0 101 0, 0.0 19,-0.2 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 105.1 19.7 41.7 44.1 2 5 A N + 0 0 42 71,-0.0 72,-3.3 72,-0.0 2,-0.2 0.057 360.0 106.2-141.3 25.6 20.4 43.9 41.1 3 6 A T S > S- 0 0 67 70,-0.2 4,-2.8 71,-0.1 5,-0.3 -0.644 77.2-111.2-102.8 164.0 19.1 47.4 41.8 4 7 A F H > S+ 0 0 26 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.938 118.7 37.5 -59.0 -48.9 21.2 50.5 42.6 5 8 A D H > S+ 0 0 95 2,-0.2 4,-2.4 1,-0.2 5,-0.3 0.894 115.1 55.2 -71.6 -39.5 20.1 50.6 46.3 6 9 A G H > S+ 0 0 25 1,-0.2 4,-1.9 2,-0.2 -2,-0.2 0.943 115.9 35.0 -60.4 -47.5 20.1 46.9 46.7 7 10 A V H X S+ 0 0 1 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.895 114.5 56.8 -80.6 -30.6 23.6 46.3 45.6 8 11 A A H X S+ 0 0 0 -4,-2.3 4,-2.0 -5,-0.3 5,-0.2 0.928 113.8 40.3 -58.3 -48.9 25.0 49.5 47.1 9 12 A D H X S+ 0 0 78 -4,-2.4 4,-1.5 1,-0.2 -1,-0.2 0.891 115.4 51.9 -68.7 -39.7 23.8 48.5 50.6 10 13 A Y H X S+ 0 0 41 -4,-1.9 4,-2.6 -5,-0.3 5,-0.3 0.902 112.2 45.7 -63.6 -42.2 24.7 44.9 50.1 11 14 A A H X S+ 0 0 2 -4,-2.8 4,-1.5 1,-0.2 -2,-0.2 0.856 111.3 50.2 -69.4 -40.6 28.3 45.8 49.1 12 15 A Q H < S+ 0 0 69 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.846 120.1 38.9 -67.2 -31.6 28.9 48.4 51.9 13 16 A T H < S+ 0 0 86 -4,-1.5 -2,-0.2 -5,-0.2 -3,-0.2 0.955 129.1 24.9 -82.6 -54.7 27.7 45.8 54.4 14 17 A Y H < S- 0 0 132 -4,-2.6 -3,-0.2 2,-0.3 -2,-0.2 0.477 94.4-131.7 -91.4 -7.5 29.1 42.4 53.3 15 18 A H S < S+ 0 0 111 -4,-1.5 2,-0.3 -5,-0.3 -4,-0.2 0.848 77.7 70.9 53.5 45.0 32.0 43.8 51.4 16 19 A K S S- 0 0 113 -6,-0.3 -2,-0.3 -5,-0.1 -1,-0.2 -0.950 88.4 -89.9-172.4 163.9 31.3 41.8 48.3 17 20 A L - 0 0 24 -2,-0.3 4,-0.0 1,-0.1 -10,-0.0 -0.511 51.6 -94.4 -82.1 153.6 28.8 41.5 45.5 18 21 A P > - 0 0 8 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.122 43.7 -97.6 -58.4 163.0 25.6 39.4 45.8 19 22 A D T 3 S+ 0 0 125 1,-0.3 -2,-0.1 27,-0.0 27,-0.0 0.628 113.5 72.4 -59.7 -20.9 25.7 35.8 44.5 20 23 A N T 3 S+ 0 0 30 -19,-0.2 27,-1.9 26,-0.1 2,-0.3 0.376 80.2 95.5 -79.0 2.6 24.0 36.6 41.2 21 24 A Y E < +a 47 0A 20 -3,-1.5 2,-0.3 25,-0.2 27,-0.2 -0.757 48.4 179.7 -99.0 146.1 27.1 38.4 39.8 22 25 A I E -a 48 0A 14 25,-2.2 27,-2.8 -2,-0.3 29,-0.2 -0.975 29.7-110.0-140.7 149.6 29.9 36.9 37.6 23 26 A T > - 0 0 32 -2,-0.3 4,-2.3 25,-0.2 5,-0.2 -0.338 33.4-110.1 -73.0 160.8 33.0 38.3 36.0 24 27 A K H > S+ 0 0 48 1,-0.2 4,-2.3 2,-0.2 5,-0.2 0.862 120.9 49.6 -60.5 -37.5 33.2 38.8 32.3 25 28 A S H > S+ 0 0 77 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.864 108.9 51.6 -76.4 -23.8 35.7 36.0 32.0 26 29 A E H > S+ 0 0 97 1,-0.2 4,-1.2 2,-0.2 -2,-0.2 0.908 111.7 47.8 -69.1 -41.8 33.5 33.7 34.0 27 30 A A H <>S+ 0 0 0 -4,-2.3 5,-2.3 2,-0.2 4,-0.4 0.904 110.3 51.6 -63.8 -43.8 30.6 34.5 31.7 28 31 A Q H ><5S+ 0 0 115 -4,-2.3 3,-1.3 1,-0.2 -1,-0.2 0.885 105.9 54.8 -61.7 -40.5 32.7 33.9 28.6 29 32 A A H 3<5S+ 0 0 91 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.828 106.4 52.6 -63.2 -34.5 33.8 30.5 29.8 30 33 A L T 3<5S- 0 0 48 -4,-1.2 -1,-0.3 -3,-0.3 -2,-0.2 0.493 132.3 -89.3 -78.3 -8.3 30.2 29.5 30.2 31 34 A G T < 5 + 0 0 33 -3,-1.3 2,-0.3 -4,-0.4 -3,-0.2 0.609 68.7 156.9 112.5 12.4 29.4 30.5 26.6 32 35 A W < - 0 0 29 -5,-2.3 2,-0.5 -8,-0.1 -1,-0.3 -0.589 19.3-170.4 -72.4 127.4 28.4 34.2 26.8 33 36 A V > > - 0 0 67 -2,-0.3 3,-1.7 1,-0.1 5,-0.9 -0.989 13.2-153.8-119.1 107.0 28.9 35.9 23.4 34 37 A A G > 5S+ 0 0 56 -2,-0.5 3,-1.4 1,-0.3 46,-0.2 0.843 92.1 58.8 -51.9 -42.0 28.5 39.7 23.8 35 38 A S G 3 5S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.588 109.0 44.2 -62.7 -16.5 27.5 40.0 20.1 36 39 A K G < 5S- 0 0 99 -3,-1.7 -1,-0.3 42,-0.1 -2,-0.2 0.368 97.5-136.8-106.8 -3.6 24.6 37.7 20.5 37 40 A G T < 5 + 0 0 12 -3,-1.4 41,-0.4 -4,-0.5 3,-0.2 0.847 55.3 141.7 47.1 44.8 23.3 39.1 23.9 38 41 A N >>< + 0 0 24 -5,-0.9 4,-1.7 1,-0.2 3,-1.2 0.206 17.9 117.9-101.6 15.0 22.8 35.6 25.2 39 42 A L H 3> S+ 0 0 1 39,-0.4 4,-2.7 1,-0.3 7,-0.2 0.876 76.9 52.2 -48.7 -50.1 23.9 36.0 28.9 40 43 A A H 34 S+ 0 0 27 -3,-0.2 -1,-0.3 1,-0.2 5,-0.1 0.738 110.6 50.3 -59.7 -30.5 20.4 35.0 30.3 41 44 A D H <4 S+ 0 0 131 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.850 119.4 32.6 -80.0 -40.1 20.4 31.9 28.1 42 45 A V H < S+ 0 0 35 -4,-1.7 -2,-0.2 1,-0.2 -3,-0.2 0.676 134.6 24.9 -92.0 -16.7 23.9 30.6 29.1 43 46 A A S >< S- 0 0 6 -4,-2.7 3,-1.9 -5,-0.2 -1,-0.2 -0.611 84.5-155.8-146.1 71.6 24.0 31.8 32.8 44 47 A P T 3 S+ 0 0 73 0, 0.0 -4,-0.1 0, 0.0 3,-0.1 -0.231 75.5 11.0 -56.3 133.5 20.4 32.2 34.0 45 48 A G T 3 S+ 0 0 70 31,-0.3 2,-0.2 1,-0.2 -5,-0.1 0.402 103.5 117.6 80.0 0.1 19.8 34.7 36.8 46 49 A K < - 0 0 74 -3,-1.9 2,-0.3 -7,-0.2 -1,-0.2 -0.634 43.2-165.6-103.4 158.7 23.3 36.2 36.5 47 50 A S E -a 21 0A 3 -27,-1.9 -25,-2.2 -2,-0.2 2,-0.3 -0.896 34.1 -99.8-134.3 155.7 24.7 39.7 35.7 48 51 A I E +a 22 0A 2 -2,-0.3 24,-2.7 -27,-0.2 2,-0.3 -0.624 61.7 136.0 -78.6 131.7 28.2 40.7 34.8 49 52 A G E +B 71 0B 4 -27,-2.8 22,-0.3 -2,-0.3 -2,-0.0 -0.932 30.5 55.0-174.0 154.9 30.0 42.3 37.8 50 53 A G E + 0 0 13 20,-2.8 21,-0.1 1,-0.3 -27,-0.1 0.360 63.3 136.5 100.5 0.1 33.3 42.4 39.8 51 54 A D E - 0 0 41 19,-0.5 19,-2.0 -29,-0.2 -1,-0.3 -0.419 61.5-103.7 -78.0 151.9 35.7 43.4 37.1 52 55 A I E -B 69 0B 88 17,-0.2 2,-0.6 -2,-0.1 17,-0.3 -0.523 28.5-146.2 -72.3 141.1 38.3 46.0 37.8 53 56 A F E -B 68 0B 33 15,-2.7 15,-0.6 -2,-0.2 -1,-0.0 -0.976 1.7-151.6-111.6 118.1 37.5 49.4 36.3 54 57 A S - 0 0 106 -2,-0.6 -1,-0.1 1,-0.1 4,-0.1 0.829 8.3-153.2 -64.6 -36.6 40.6 51.2 35.2 55 58 A N > + 0 0 26 2,-0.1 3,-1.8 1,-0.1 -1,-0.1 0.882 33.0 162.5 65.7 30.4 39.3 54.8 35.6 56 59 A R T 3 + 0 0 67 1,-0.3 -1,-0.1 2,-0.1 -3,-0.0 0.940 66.4 54.5 -50.3 -54.7 41.9 55.6 32.9 57 60 A E T 3 S- 0 0 94 1,-0.1 -1,-0.3 2,-0.0 -2,-0.1 0.246 108.9-125.3 -67.3 10.3 40.2 58.9 32.1 58 61 A G < + 0 0 52 -3,-1.8 4,-0.1 1,-0.1 -2,-0.1 0.603 66.3 135.1 52.2 26.1 40.4 60.0 35.8 59 62 A K + 0 0 88 41,-0.1 44,-0.1 2,-0.1 -1,-0.1 0.821 59.1 63.8 -71.4 -30.6 36.7 60.7 36.2 60 63 A L S S- 0 0 6 1,-0.1 2,-0.1 -5,-0.1 8,-0.0 -0.747 102.2 -91.8 -94.3 139.0 36.4 58.9 39.6 61 64 A P - 0 0 54 0, 0.0 2,-0.2 0, 0.0 -1,-0.1 -0.219 43.6-149.0 -57.8 126.4 38.3 60.1 42.6 62 65 A G + 0 0 66 -4,-0.1 2,-0.3 -2,-0.1 5,-0.1 -0.463 20.9 167.8 -94.0 160.6 41.7 58.5 43.1 63 66 A K > - 0 0 136 3,-0.3 3,-2.6 -2,-0.2 2,-0.0 -0.903 48.5 -77.4-171.8 147.7 43.8 57.8 46.2 64 67 A S T 3 S+ 0 0 103 1,-0.3 3,-0.1 -2,-0.3 0, 0.0 -0.294 118.2 5.6 -58.6 124.6 46.9 55.7 46.9 65 68 A G T 3 S+ 0 0 74 1,-0.2 2,-0.5 -2,-0.0 -1,-0.3 0.471 96.3 132.1 77.3 5.4 45.9 52.1 47.0 66 69 A R < - 0 0 40 -3,-2.6 2,-0.3 23,-0.1 -3,-0.3 -0.746 31.9-176.8 -91.4 133.7 42.3 52.6 46.0 67 70 A T - 0 0 69 -2,-0.5 22,-1.1 -3,-0.1 2,-0.4 -0.957 15.1-137.5-127.7 146.5 41.0 50.4 43.2 68 71 A W E -BC 53 88B 9 -15,-0.6 -15,-2.7 -2,-0.3 2,-0.3 -0.865 15.2-173.3-104.7 143.4 37.6 50.5 41.5 69 72 A R E -BC 52 87B 100 18,-2.6 18,-2.6 -2,-0.4 2,-0.3 -0.850 10.7-149.3-127.9 159.1 35.3 47.6 40.5 70 73 A E E - C 0 86B 26 -19,-2.0 -20,-2.8 -2,-0.3 -19,-0.5 -0.870 9.3-170.6-127.2 162.9 32.0 47.7 38.5 71 74 A A E -BC 49 85B 0 14,-1.7 14,-2.7 -2,-0.3 2,-0.3 -0.972 28.8-112.6-152.6 143.0 28.8 45.8 38.3 72 75 A D E - C 0 84B 0 -24,-2.7 2,-0.3 -2,-0.3 12,-0.3 -0.589 33.2-155.2 -74.9 136.7 25.9 45.8 35.9 73 76 A I + 0 0 0 10,-2.0 10,-0.4 -2,-0.3 -70,-0.2 -0.859 66.6 9.4-116.6 146.6 22.6 47.1 37.4 74 77 A N S S+ 0 0 71 -72,-3.3 2,-0.3 -2,-0.3 -1,-0.2 0.614 83.5 151.2 63.9 19.0 19.0 46.4 36.4 75 78 A Y + 0 0 7 -73,-0.2 -1,-0.2 -3,-0.2 3,-0.1 -0.670 8.7 147.6 -83.4 137.8 20.1 43.6 34.0 76 79 A T - 0 0 112 1,-0.4 -31,-0.3 -2,-0.3 2,-0.3 0.567 65.1 -26.2-131.7 -48.7 17.6 40.7 33.4 77 80 A S S S+ 0 0 77 2,-0.2 -1,-0.4 -33,-0.1 2,-0.1 -0.966 95.0 39.4-163.0 168.5 18.1 39.5 29.7 78 81 A G S S- 0 0 32 -41,-0.4 -39,-0.4 -2,-0.3 -38,-0.2 -0.409 101.0 -11.6 85.0-164.3 19.3 40.5 26.3 79 82 A F S S- 0 0 137 -2,-0.1 -2,-0.2 1,-0.1 -44,-0.1 -0.356 88.2 -87.1 -67.2 157.0 22.2 42.7 25.5 80 83 A R - 0 0 70 -46,-0.2 -1,-0.1 -5,-0.1 2,-0.1 -0.272 42.8-137.1 -62.8 154.4 23.8 44.6 28.5 81 84 A N - 0 0 46 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.185 23.0-104.6 -98.9-171.5 22.3 48.0 29.4 82 85 A S S S+ 0 0 39 15,-0.2 17,-2.1 -2,-0.1 2,-0.5 0.122 81.7 109.9-109.3 17.7 24.3 51.2 30.3 83 86 A D + 0 0 29 -10,-0.4 -10,-2.0 15,-0.1 2,-0.3 -0.862 41.2 165.4 -98.1 126.2 23.6 51.2 34.0 84 87 A R E -CD 72 96B 2 12,-2.4 12,-2.0 -2,-0.5 2,-0.4 -0.955 31.4-142.6-139.2 153.1 26.6 50.4 36.3 85 88 A I E -CD 71 95B 1 -14,-2.7 -14,-1.7 -2,-0.3 2,-0.5 -0.940 16.8-158.2-113.4 135.8 27.6 50.6 39.9 86 89 A L E -CD 70 94B 0 8,-2.9 8,-2.7 -2,-0.4 2,-0.4 -0.983 13.9-177.6-112.3 124.3 31.2 51.6 40.6 87 90 A Y E -CD 69 93B 18 -18,-2.6 -18,-2.6 -2,-0.5 6,-0.2 -0.983 12.9-143.4-128.9 140.0 32.6 50.6 44.1 88 91 A S E > -C 68 0B 2 4,-1.9 3,-1.8 -2,-0.4 -20,-0.2 -0.465 30.2-107.4 -95.9 172.6 36.0 51.3 45.6 89 92 A S T 3 S+ 0 0 60 -22,-1.1 -21,-0.1 1,-0.3 -1,-0.1 0.728 126.2 49.0 -68.7 -19.2 38.2 49.3 47.8 90 93 A D T 3 S- 0 0 65 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.230 123.5-108.2-103.4 17.7 37.2 51.7 50.5 91 94 A W < + 0 0 57 -3,-1.8 2,-0.4 1,-0.3 -2,-0.1 0.747 61.9 152.3 62.9 41.2 33.5 51.4 49.7 92 95 A L - 0 0 39 14,-0.0 -4,-1.9 13,-0.0 2,-0.5 -0.744 33.7-149.6 -83.5 145.7 32.7 54.7 48.0 93 96 A I E +D 87 0B 0 14,-2.3 13,-2.6 -2,-0.4 14,-1.6 -0.984 19.7 174.8-128.7 126.4 29.7 53.9 45.7 94 97 A Y E -DE 86 105B 39 -8,-2.7 -8,-2.9 -2,-0.5 2,-0.4 -0.837 14.4-148.3-123.7 154.9 29.0 55.8 42.4 95 98 A K E -DE 85 104B 62 9,-3.0 9,-2.0 -2,-0.3 2,-0.3 -0.960 9.4-172.3-127.5 151.8 26.5 55.2 39.7 96 99 A T E +D 84 0B 1 -12,-2.0 -12,-2.4 -2,-0.4 7,-0.1 -0.993 11.3 177.0-137.3 137.3 26.5 55.8 36.0 97 100 A T S S+ 0 0 75 -2,-0.3 -15,-0.2 5,-0.3 -14,-0.1 0.241 77.9 63.1-121.1 7.6 23.4 55.4 33.7 98 101 A D S > S- 0 0 40 4,-0.4 3,-0.7 -14,-0.1 -15,-0.1 -0.131 120.6 -84.9-129.7 42.2 25.2 56.5 30.6 99 102 A H T 3 S- 0 0 96 -17,-2.1 -16,-0.1 1,-0.2 -17,-0.0 0.936 88.9 -51.7 56.8 52.1 27.9 54.0 29.9 100 103 A Y T 3 S+ 0 0 54 -18,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.596 107.5 119.4 62.0 22.1 30.6 55.5 32.2 101 104 A Q S < S+ 0 0 131 -3,-0.7 2,-0.3 1,-0.3 -2,-0.1 0.936 82.9 7.5 -75.6 -49.7 30.3 59.0 30.7 102 105 A T - 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