==== 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 HYDROLASE 03-DEC-98 1B21 . COMPND 2 MOLECULE: PROTEIN (BARNASE); . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR C.K.VAUGHAN,P.HARRYSON,A.M.BUCKLE,M.OLIVEBERG,A.R.FERSHT . 326 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17766.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 179 54.9 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 17.8 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 . 13 4.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 46 14.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 9 2.8 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 . 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 1 6 2 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 2 A Q 0 0 153 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 164.8 13.9 37.1 44.6 2 3 A V - 0 0 88 18,-0.0 2,-1.1 20,-0.0 3,-0.1 -0.811 360.0-136.8 -95.9 126.5 17.0 38.0 42.5 3 4 A I + 0 0 54 -2,-0.5 19,-0.2 1,-0.2 -1,-0.0 -0.698 61.5 117.7 -85.4 96.8 19.3 40.7 44.0 4 5 A N + 0 0 23 -2,-1.1 72,-3.3 71,-0.0 73,-0.3 0.208 39.3 105.1-144.4 10.9 20.1 42.8 40.9 5 6 A T S > S- 0 0 66 70,-0.2 4,-2.8 -3,-0.1 5,-0.4 -0.577 79.3-109.1 -89.5 167.6 18.7 46.3 41.7 6 7 A F H > S+ 0 0 23 -2,-0.2 4,-2.7 2,-0.2 5,-0.2 0.945 119.0 38.0 -60.5 -51.6 20.9 49.3 42.6 7 8 A D H > S+ 0 0 97 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.905 116.5 52.1 -66.9 -43.8 19.7 49.4 46.3 8 9 A G H > S+ 0 0 25 1,-0.2 4,-1.7 2,-0.2 -2,-0.2 0.933 117.9 37.1 -59.9 -47.6 19.6 45.6 46.6 9 10 A V H X S+ 0 0 0 -4,-2.8 4,-2.5 2,-0.2 5,-0.2 0.886 115.1 54.7 -74.2 -36.6 23.1 45.2 45.4 10 11 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 -5,-0.4 5,-0.2 0.960 111.9 44.4 -60.2 -49.5 24.5 48.3 47.1 11 12 A D H X S+ 0 0 79 -4,-2.6 4,-1.4 1,-0.2 5,-0.2 0.895 112.9 51.8 -59.7 -42.2 23.2 47.1 50.5 12 13 A Y H X>S+ 0 0 46 -4,-1.7 4,-3.6 -5,-0.3 5,-0.6 0.937 109.7 48.7 -62.5 -48.1 24.5 43.6 49.9 13 14 A L H X5S+ 0 0 0 -4,-2.5 4,-1.5 1,-0.2 -2,-0.2 0.936 113.2 46.0 -57.5 -49.5 28.0 44.7 49.0 14 15 A Q H <5S+ 0 0 71 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.742 123.5 35.7 -67.9 -25.7 28.3 47.0 52.1 15 16 A T H <5S+ 0 0 91 -4,-1.4 -2,-0.2 -5,-0.2 -3,-0.2 0.872 129.8 27.0 -95.6 -47.2 26.9 44.4 54.4 16 17 A Y H <5S- 0 0 119 -4,-3.6 -3,-0.2 2,-0.2 -2,-0.2 0.544 93.5-133.2 -94.2 -8.6 28.2 41.0 53.1 17 18 A H S < - 0 0 4 0, 0.0 3,-1.4 0, 0.0 -1,-0.1 -0.011 44.3 -92.0 -58.6 169.6 25.3 38.1 45.8 21 22 A D T 3 S+ 0 0 103 1,-0.3 -2,-0.0 27,-0.0 27,-0.0 0.552 116.6 71.3 -67.4 -10.7 25.3 34.5 44.3 22 23 A N T 3 S+ 0 0 8 -19,-0.2 27,-2.3 26,-0.1 2,-0.3 0.359 79.8 95.0 -88.5 6.1 23.8 35.6 41.0 23 24 A Y E < +a 49 0A 19 -3,-1.4 2,-0.3 25,-0.2 27,-0.2 -0.771 46.3 172.9-101.6 142.3 26.9 37.4 39.8 24 25 A I E -a 50 0A 14 25,-1.7 27,-2.7 -2,-0.3 29,-0.2 -0.980 34.0-104.9-141.0 150.0 29.6 35.8 37.6 25 26 A T > - 0 0 38 -2,-0.3 4,-2.2 25,-0.2 5,-0.1 -0.268 31.6-110.8 -69.9 167.8 32.7 37.3 36.0 26 27 A K H > S+ 0 0 83 1,-0.2 4,-2.9 2,-0.2 5,-0.2 0.901 120.5 53.0 -62.3 -41.2 32.8 38.0 32.2 27 28 A S H > S+ 0 0 82 2,-0.2 4,-1.9 1,-0.2 -1,-0.2 0.815 109.2 47.2 -66.6 -31.3 35.4 35.2 31.9 28 29 A E H > S+ 0 0 67 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.897 113.3 50.0 -70.3 -43.1 33.1 32.7 33.7 29 30 A A H X>S+ 0 0 0 -4,-2.2 5,-2.5 2,-0.2 4,-0.7 0.944 110.4 49.3 -57.9 -51.0 30.2 33.8 31.5 30 31 A Q H ><5S+ 0 0 104 -4,-2.9 3,-1.7 1,-0.2 -2,-0.2 0.946 108.9 51.8 -58.6 -47.1 32.3 33.4 28.3 31 32 A A H 3<5S+ 0 0 93 -4,-1.9 -1,-0.2 1,-0.3 -2,-0.2 0.808 106.8 55.1 -61.8 -28.5 33.5 29.9 29.3 32 33 A L H 3<5S- 0 0 46 -4,-1.6 -1,-0.3 -3,-0.3 -2,-0.2 0.614 133.3 -89.2 -76.4 -17.8 29.8 28.9 29.8 33 34 A G T <<5S+ 0 0 31 -3,-1.7 2,-0.3 -4,-0.7 -3,-0.2 0.500 70.3 156.2 123.3 6.0 29.0 30.1 26.3 34 35 A W < - 0 0 16 -5,-2.5 2,-0.5 -6,-0.2 -1,-0.3 -0.508 17.5-174.4 -66.9 125.3 28.1 33.8 26.6 35 36 A V >>> - 0 0 56 -2,-0.3 3,-1.8 1,-0.1 5,-0.9 -0.977 14.9-153.0-121.7 104.2 28.7 35.4 23.3 36 37 A A G >45S+ 0 0 55 -2,-0.5 3,-1.7 1,-0.3 46,-0.2 0.889 92.0 55.3 -48.4 -48.0 28.2 39.2 23.7 37 38 A S G 345S+ 0 0 101 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.622 110.5 46.5 -65.7 -10.5 27.1 39.8 20.0 38 39 A K G <45S- 0 0 149 -3,-1.8 -1,-0.3 42,-0.1 -2,-0.2 0.396 98.5-138.6-104.0 -6.6 24.4 37.2 20.3 39 40 A G T <<5 + 0 0 9 -3,-1.7 41,-0.3 -4,-0.6 3,-0.2 0.877 53.7 142.9 46.1 49.1 23.1 38.6 23.7 40 41 A N >>< + 0 0 24 -5,-0.9 4,-2.0 1,-0.2 3,-1.2 0.255 19.4 117.2 -99.8 11.5 22.6 35.0 24.9 41 42 A L H 3> S+ 0 0 0 39,-0.4 4,-2.4 1,-0.3 7,-0.2 0.901 78.4 49.2 -50.2 -49.3 23.7 35.4 28.6 42 43 A A H 34 S+ 0 0 27 38,-0.3 -1,-0.3 -3,-0.2 5,-0.1 0.789 111.8 50.9 -62.0 -28.5 20.2 34.4 30.0 43 44 A D H <4 S+ 0 0 133 -3,-1.2 -1,-0.2 1,-0.1 -2,-0.2 0.877 118.8 34.3 -72.7 -41.3 20.2 31.3 27.7 44 45 A V H < S+ 0 0 37 -4,-2.0 -2,-0.2 1,-0.2 -3,-0.2 0.645 133.7 25.0 -91.7 -14.5 23.6 30.0 28.8 45 46 A A S >< S- 0 0 5 -4,-2.4 3,-1.8 -5,-0.3 -1,-0.2 -0.616 82.4-154.2-149.9 76.3 23.6 31.2 32.4 46 47 A P T 3 S+ 0 0 66 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.234 78.4 9.2 -56.6 133.8 20.0 31.5 33.6 47 48 A G T 3 S+ 0 0 55 31,-0.3 2,-0.3 1,-0.2 -5,-0.1 0.368 103.0 120.6 77.7 -6.8 19.5 33.9 36.5 48 49 A K < - 0 0 60 -3,-1.8 2,-0.3 -7,-0.2 -1,-0.2 -0.643 40.9-169.4 -96.1 150.1 23.1 35.3 36.2 49 50 A S E -a 23 0A 2 -27,-2.3 -25,-1.7 -2,-0.3 2,-0.3 -0.924 35.7 -99.9-123.8 154.4 24.4 38.8 35.6 50 51 A I E +a 24 0A 1 -2,-0.3 24,-3.5 -27,-0.2 2,-0.3 -0.572 61.6 137.6 -74.0 132.0 28.0 39.8 34.8 51 52 A G E +B 73 0B 4 -27,-2.7 22,-0.3 -2,-0.3 -32,-0.0 -0.938 30.5 56.6-173.4 150.3 29.7 41.2 37.9 52 53 A G E + 0 0 22 20,-3.2 2,-0.2 1,-0.4 21,-0.2 0.295 63.9 132.9 109.1 -9.1 33.0 41.2 39.9 53 54 A D E -B 72 0B 44 19,-0.5 19,-2.5 -29,-0.2 -1,-0.4 -0.487 62.5-103.8 -78.1 146.8 35.5 42.3 37.3 54 55 A I E -B 71 0B 108 17,-0.2 2,-0.5 -2,-0.2 17,-0.3 -0.396 26.9-142.6 -66.4 135.0 38.0 45.0 38.1 55 56 A F E -B 70 0B 35 15,-3.1 15,-0.6 1,-0.1 -1,-0.0 -0.934 7.3-145.9-103.1 122.8 37.2 48.4 36.6 56 57 A S - 0 0 101 -2,-0.5 -1,-0.1 13,-0.1 14,-0.1 0.862 12.4-166.3 -57.0 -48.4 40.4 50.2 35.5 57 58 A N > + 0 0 31 1,-0.1 3,-0.5 2,-0.1 7,-0.1 0.923 32.4 146.4 56.7 50.8 39.5 53.8 36.3 58 59 A R T 3 + 0 0 235 1,-0.2 -1,-0.1 2,-0.1 -3,-0.0 0.755 64.3 63.6 -87.2 -22.4 42.4 55.3 34.2 59 60 A E T 3 S- 0 0 151 1,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.349 107.4-124.0 -81.4 2.0 40.3 58.3 33.2 60 61 A G < + 0 0 57 -3,-0.5 -2,-0.1 1,-0.1 -1,-0.1 0.756 68.6 135.4 59.5 32.1 40.0 59.4 36.9 61 62 A K + 0 0 92 41,-0.1 44,-0.1 2,-0.1 -1,-0.1 0.879 64.4 51.8 -75.4 -38.2 36.2 59.4 36.8 62 63 A L S S- 0 0 5 34,-0.0 2,-0.9 1,-0.0 -2,-0.1 -0.786 95.0-111.2-102.8 144.5 36.0 57.6 40.2 63 64 A P - 0 0 66 0, 0.0 2,-0.4 0, 0.0 -2,-0.1 -0.586 35.4-163.5 -76.7 104.2 37.9 58.8 43.3 64 65 A G - 0 0 52 -2,-0.9 2,-0.2 -7,-0.1 5,-0.0 -0.750 13.0-141.0 -92.1 130.8 40.6 56.3 44.1 65 66 A K > - 0 0 166 -2,-0.4 3,-2.0 1,-0.1 26,-0.1 -0.608 47.1 -89.4 -74.2 154.3 42.2 56.2 47.5 66 67 A S T 3 S+ 0 0 137 1,-0.3 -1,-0.1 -2,-0.2 -2,-0.0 0.770 122.8 21.8 -32.8 -58.3 46.0 55.5 47.1 67 68 A G T 3 S+ 0 0 73 2,-0.0 -1,-0.3 0, 0.0 2,-0.1 0.270 96.6 126.8-102.7 13.5 45.8 51.7 47.2 68 69 A S < - 0 0 30 -3,-2.0 2,-0.4 24,-0.0 22,-0.0 -0.377 42.5-153.4 -77.3 151.1 42.1 51.1 46.3 69 70 A T - 0 0 48 -2,-0.1 2,-0.4 -5,-0.0 22,-0.3 -0.941 8.6-142.9-119.8 138.9 40.6 48.9 43.5 70 71 A W E -B 55 0B 7 -15,-0.6 -15,-3.1 -2,-0.4 2,-0.3 -0.821 16.3-173.6-102.7 138.5 37.3 49.4 41.8 71 72 A R E -BC 54 89B 89 18,-2.5 18,-2.7 -2,-0.4 2,-0.3 -0.912 8.1-150.4-124.9 156.7 35.1 46.6 40.7 72 73 A E E -BC 53 88B 26 -19,-2.5 -20,-3.2 -2,-0.3 -19,-0.5 -0.860 10.1-172.9-126.8 160.0 31.9 46.6 38.6 73 74 A A E -BC 51 87B 0 14,-1.7 14,-2.8 -2,-0.3 -22,-0.3 -0.974 31.9-108.7-149.4 141.8 28.6 44.6 38.4 74 75 A D E - C 0 86B 0 -24,-3.5 2,-0.4 -2,-0.3 12,-0.3 -0.497 34.7-153.8 -70.4 138.6 25.7 44.8 35.9 75 76 A I + 0 0 0 10,-2.5 10,-0.4 -2,-0.2 -70,-0.2 -0.868 68.0 10.5-116.2 143.1 22.5 46.2 37.4 76 77 A N S S+ 0 0 71 -72,-3.3 2,-0.5 -2,-0.4 -1,-0.2 0.680 83.7 153.3 70.7 19.5 19.0 45.5 36.3 77 78 A Y + 0 0 9 -73,-0.3 -1,-0.2 -3,-0.2 3,-0.1 -0.705 8.3 139.8 -86.4 131.6 20.0 42.6 34.0 78 79 A T - 0 0 110 -2,-0.5 2,-0.3 1,-0.3 -31,-0.3 0.579 64.9 -8.9-131.3 -41.3 17.5 39.8 33.3 79 80 A S S S+ 0 0 81 2,-0.2 -1,-0.3 -33,-0.1 2,-0.1 -0.997 94.7 14.3-161.6 158.1 17.7 38.9 29.6 80 81 A G S S+ 0 0 30 -2,-0.3 -39,-0.4 -41,-0.3 -38,-0.3 -0.419 102.6 2.3 82.0-153.5 19.1 39.6 26.1 81 82 A F S S- 0 0 133 1,-0.1 -2,-0.2 -2,-0.1 -44,-0.1 -0.274 89.1 -93.2 -62.5 153.6 22.0 42.0 25.5 82 83 A R - 0 0 58 -46,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.352 41.8-135.6 -66.6 152.0 23.6 43.7 28.5 83 84 A N - 0 0 43 2,-0.2 -1,-0.1 -8,-0.2 -6,-0.1 -0.186 22.8-103.9 -93.4-163.0 22.2 47.1 29.4 84 85 A S S S+ 0 0 41 15,-0.2 17,-1.7 -2,-0.1 2,-0.5 0.286 82.6 111.5-106.3 13.2 24.1 50.2 30.3 85 86 A D + 0 0 29 -10,-0.4 -10,-2.5 14,-0.2 2,-0.3 -0.723 39.9 164.5 -95.0 125.0 23.4 50.0 34.1 86 87 A R E -CD 74 98B 2 12,-2.6 12,-2.2 -2,-0.5 2,-0.4 -0.999 30.7-143.5-140.6 147.8 26.4 49.3 36.4 87 88 A I E -CD 73 97B 0 -14,-2.8 -14,-1.7 -2,-0.3 2,-0.5 -0.884 17.8-158.1-109.1 133.2 27.3 49.4 40.0 88 89 A L E -CD 72 96B 0 8,-3.0 8,-3.4 -2,-0.4 2,-0.4 -0.978 11.8-176.9-114.1 126.0 30.9 50.4 40.9 89 90 A Y E -CD 71 95B 11 -18,-2.7 -18,-2.5 -2,-0.5 6,-0.2 -0.991 10.4-148.4-133.6 133.4 32.3 49.5 44.3 90 91 A S > - 0 0 3 4,-1.8 3,-1.3 -2,-0.4 -20,-0.2 -0.217 37.1 -91.9 -85.8-179.5 35.7 50.3 45.8 91 92 A S T 3 S+ 0 0 44 -22,-0.3 -21,-0.1 1,-0.3 -1,-0.1 0.805 127.9 43.8 -64.5 -34.1 38.0 48.4 48.2 92 93 A N T 3 S- 0 0 111 -23,-0.1 -1,-0.3 2,-0.0 -24,-0.0 0.042 125.1-100.0-106.3 33.4 36.4 50.2 51.2 93 94 A W < + 0 0 58 -3,-1.3 2,-0.3 1,-0.2 -2,-0.1 0.809 62.2 161.0 56.1 41.3 32.9 49.8 49.9 94 95 A L - 0 0 61 13,-0.0 -4,-1.8 14,-0.0 2,-0.5 -0.671 30.1-146.1 -80.1 135.9 32.2 53.2 48.3 95 96 A I E +D 89 0B 0 14,-2.0 13,-3.1 -2,-0.3 14,-1.7 -0.951 22.2 174.2-119.4 120.8 29.3 52.7 45.9 96 97 A Y E -DE 88 107B 38 -8,-3.4 -8,-3.0 -2,-0.5 2,-0.4 -0.854 14.7-147.7-117.4 160.6 28.8 54.5 42.7 97 98 A K E -DE 87 106B 65 9,-2.9 9,-2.0 -2,-0.3 2,-0.4 -0.960 10.8-175.4-127.8 143.6 26.3 54.1 39.9 98 99 A T E +D 86 0B 1 -12,-2.2 -12,-2.6 -2,-0.4 7,-0.1 -0.996 11.8 172.3-131.6 138.8 26.4 54.6 36.1 99 100 A T S S+ 0 0 72 -2,-0.4 -14,-0.2 5,-0.3 -15,-0.2 0.086 76.1 65.1-122.6 15.0 23.4 54.3 33.8 100 101 A D S > S- 0 0 39 4,-0.4 3,-0.5 -16,-0.1 -15,-0.1 -0.132 121.1 -85.8-132.6 36.4 25.2 55.6 30.7 101 102 A H T 3 S- 0 0 91 -17,-1.7 -16,-0.1 1,-0.2 -2,-0.0 0.933 87.8 -49.8 55.7 61.1 27.8 52.9 30.0 102 103 A Y T 3 S+ 0 0 49 -18,-0.4 -1,-0.2 2,-0.2 3,-0.1 0.649 109.1 117.0 61.6 19.1 30.5 54.2 32.3 103 104 A Q S < S+ 0 0 124 -3,-0.5 2,-0.3 1,-0.3 -2,-0.1 0.963 83.3 9.2 -78.1 -51.4 30.4 57.8 30.9 104 105 A T - 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