==== 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 1B20 . 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) . 17782.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 174 53.4 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 . 60 18.4 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 . 7 2.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 31 9.5 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 . 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 . 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 0 6 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 2 A Q 0 0 178 0, 0.0 2,-0.5 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 56.1 13.8 36.4 44.7 2 3 A V - 0 0 89 1,-0.1 2,-1.2 2,-0.0 3,-0.1 -0.665 360.0-144.7 -84.2 125.4 16.6 37.7 42.4 3 4 A I + 0 0 56 -2,-0.5 19,-0.2 1,-0.2 -1,-0.1 -0.667 56.2 118.5 -92.3 99.8 19.0 40.4 43.7 4 5 A N + 0 0 23 -2,-1.2 72,-3.3 71,-0.1 73,-0.3 0.191 39.4 105.3-145.0 15.9 19.8 42.5 40.8 5 6 A T S > S- 0 0 66 70,-0.2 4,-2.8 -3,-0.1 5,-0.4 -0.626 78.5-109.9 -97.6 166.3 18.5 46.1 41.5 6 7 A F H > S+ 0 0 21 -2,-0.2 4,-2.5 1,-0.2 5,-0.2 0.951 119.2 40.3 -58.2 -49.0 20.7 49.1 42.5 7 8 A D H > S+ 0 0 100 2,-0.2 4,-2.2 1,-0.2 5,-0.2 0.901 115.5 50.4 -70.0 -39.9 19.4 49.1 46.1 8 9 A G H > S+ 0 0 24 1,-0.2 4,-2.1 2,-0.2 -2,-0.2 0.924 117.2 39.5 -63.6 -45.6 19.3 45.3 46.5 9 10 A V H X S+ 0 0 0 -4,-2.8 4,-2.8 2,-0.2 5,-0.2 0.895 114.7 52.0 -71.8 -40.7 22.9 44.9 45.3 10 11 A A H X S+ 0 0 0 -4,-2.5 4,-2.0 -5,-0.4 -2,-0.2 0.940 113.4 44.7 -60.3 -44.2 24.3 48.0 47.0 11 12 A D H X S+ 0 0 81 -4,-2.2 4,-1.4 -5,-0.2 -2,-0.2 0.912 113.9 50.7 -65.7 -38.8 22.8 46.9 50.4 12 13 A Y H X>S+ 0 0 37 -4,-2.1 4,-3.1 -5,-0.2 5,-0.5 0.926 110.2 48.8 -62.7 -49.1 24.0 43.3 49.8 13 14 A L H X5S+ 0 0 0 -4,-2.8 4,-1.8 1,-0.2 -1,-0.2 0.910 111.4 49.8 -56.7 -44.1 27.6 44.4 49.0 14 15 A Q H <5S+ 0 0 72 -4,-2.0 -1,-0.2 -5,-0.2 -2,-0.2 0.800 119.0 37.4 -73.2 -18.5 27.7 46.7 52.0 15 16 A T H <5S+ 0 0 93 -4,-1.4 -2,-0.2 -3,-0.3 -1,-0.2 0.878 130.3 25.6 -95.3 -44.8 26.5 43.9 54.4 16 17 A Y H <5S- 0 0 124 -4,-3.1 -3,-0.2 2,-0.3 -2,-0.2 0.553 91.4-133.4-100.7 -10.6 28.2 40.8 53.1 17 18 A H S < - 0 0 6 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.121 44.7 -94.1 -64.1 165.9 25.0 37.8 45.8 21 22 A D T 3 S+ 0 0 90 1,-0.3 -2,-0.0 27,-0.0 27,-0.0 0.538 113.9 73.7 -71.4 -3.9 25.0 34.3 44.2 22 23 A N T 3 S+ 0 0 20 -19,-0.2 27,-2.3 26,-0.1 2,-0.4 0.381 80.0 94.8 -84.5 0.7 23.4 35.2 40.9 23 24 A Y E < +a 49 0A 21 -3,-1.5 2,-0.3 25,-0.2 27,-0.2 -0.770 45.7 173.9 -99.5 139.7 26.6 36.9 39.7 24 25 A I E -a 50 0A 11 25,-2.2 27,-2.4 -2,-0.4 29,-0.2 -0.960 33.6-106.1-134.8 152.7 29.3 35.3 37.6 25 26 A T > - 0 0 37 -2,-0.3 4,-3.0 25,-0.2 5,-0.2 -0.378 30.5-108.9 -72.9 164.4 32.5 36.9 36.0 26 27 A K H > S+ 0 0 80 1,-0.2 4,-3.1 2,-0.2 5,-0.2 0.907 122.4 50.6 -55.1 -48.6 32.8 37.7 32.3 27 28 A S H > S+ 0 0 80 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.858 110.7 48.4 -58.2 -45.7 35.4 34.9 32.1 28 29 A E H > S+ 0 0 71 2,-0.2 4,-1.6 1,-0.2 -1,-0.2 0.890 113.7 46.8 -60.6 -44.5 33.0 32.5 33.8 29 30 A A H X>S+ 0 0 0 -4,-3.0 5,-2.7 2,-0.2 4,-0.7 0.909 111.1 51.8 -64.4 -45.9 30.2 33.5 31.5 30 31 A Q H ><5S+ 0 0 101 -4,-3.1 3,-1.4 -5,-0.2 -2,-0.2 0.939 108.8 50.7 -52.0 -47.5 32.4 33.2 28.4 31 32 A A H 3<5S+ 0 0 90 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.832 106.3 55.5 -63.4 -31.3 33.4 29.7 29.4 32 33 A L H 3<5S- 0 0 50 -4,-1.6 -1,-0.3 -5,-0.1 -2,-0.2 0.576 133.3 -90.2 -71.5 -20.0 29.8 28.7 29.8 33 34 A G T <<5 + 0 0 32 -3,-1.4 2,-0.4 -4,-0.7 -3,-0.2 0.536 68.8 159.2 124.2 6.8 29.1 29.9 26.2 34 35 A W < - 0 0 20 -5,-2.7 2,-0.5 -6,-0.1 -1,-0.3 -0.560 17.3-172.2 -62.5 123.6 28.2 33.5 26.6 35 36 A V >>> - 0 0 59 -2,-0.4 3,-2.4 1,-0.1 5,-0.8 -0.959 13.8-153.1-118.5 105.1 28.8 35.2 23.2 36 37 A A G >45S+ 0 0 55 -2,-0.5 3,-1.4 1,-0.3 46,-0.2 0.844 92.1 54.0 -50.1 -44.7 28.3 38.9 23.6 37 38 A S G 345S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.557 107.7 51.5 -65.7 -15.8 27.3 39.5 20.0 38 39 A K G <45S- 0 0 152 -3,-2.4 -1,-0.3 42,-0.1 -2,-0.2 0.411 97.9-136.0 -95.4 -5.9 24.5 36.9 20.2 39 40 A G T <<5 + 0 0 9 -3,-1.4 41,-0.4 -4,-0.6 3,-0.3 0.854 58.0 138.5 54.0 38.0 22.9 38.4 23.4 40 41 A N >>< + 0 0 26 -5,-0.8 4,-1.6 1,-0.2 3,-0.9 0.237 15.8 116.3-103.6 22.1 22.6 34.8 24.8 41 42 A L H 3> S+ 0 0 1 39,-0.4 4,-2.0 1,-0.3 3,-0.3 0.876 78.5 52.7 -58.9 -40.6 23.6 35.1 28.5 42 43 A A H 34 S+ 0 0 27 -3,-0.3 -1,-0.3 38,-0.3 -2,-0.1 0.812 109.3 50.8 -66.4 -26.0 20.1 34.1 29.7 43 44 A D H <4 S+ 0 0 138 -3,-0.9 -1,-0.2 1,-0.2 -2,-0.2 0.842 118.3 35.1 -78.5 -35.1 20.2 31.0 27.6 44 45 A V H < S+ 0 0 34 -4,-1.6 -2,-0.2 -3,-0.3 -1,-0.2 0.604 132.3 25.6 -94.3 -15.4 23.6 29.7 28.7 45 46 A A S >< S- 0 0 6 -4,-2.0 3,-2.3 -5,-0.3 -1,-0.2 -0.616 84.5-152.2-147.0 72.2 23.5 30.8 32.4 46 47 A P T 3 S+ 0 0 65 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.263 78.2 6.6 -58.2 132.2 19.9 31.0 33.4 47 48 A G T 3 S+ 0 0 60 31,-0.3 2,-0.3 1,-0.2 -5,-0.1 0.367 103.8 121.5 79.6 -7.7 19.2 33.5 36.2 48 49 A K < - 0 0 63 -3,-2.3 2,-0.3 -7,-0.2 -1,-0.2 -0.637 42.2-165.1 -91.6 155.9 22.8 34.9 36.1 49 50 A S E -a 23 0A 3 -27,-2.3 -25,-2.2 -2,-0.3 2,-0.3 -0.940 31.5-104.6-126.0 154.0 24.2 38.4 35.5 50 51 A I E +a 24 0A 1 -2,-0.3 24,-3.2 -27,-0.2 2,-0.3 -0.548 61.3 126.7 -77.5 132.6 27.8 39.4 34.8 51 52 A G E +B 73 0B 5 -27,-2.4 22,-0.3 22,-0.3 -2,-0.0 -0.908 27.4 68.1-177.3 158.5 29.6 40.9 37.7 52 53 A G E + 0 0 13 20,-3.1 2,-0.2 1,-0.3 21,-0.2 0.345 62.9 133.5 109.4 -6.9 32.7 40.9 40.0 53 54 A D E -B 72 0B 36 19,-0.6 19,-2.1 -29,-0.2 -1,-0.3 -0.494 63.3-101.6 -80.8 144.1 35.3 41.9 37.4 54 55 A I E -B 71 0B 108 17,-0.2 2,-0.5 -2,-0.2 17,-0.3 -0.363 30.7-146.8 -58.6 139.7 37.9 44.5 38.2 55 56 A F E -B 70 0B 36 15,-2.8 15,-0.6 1,-0.1 -1,-0.0 -0.974 4.9-146.5-113.1 118.3 37.1 47.9 36.7 56 57 A S - 0 0 67 -2,-0.5 -1,-0.1 13,-0.1 14,-0.1 0.897 10.5-165.2 -57.4 -45.9 40.3 49.8 35.6 57 58 A N + 0 0 28 1,-0.1 3,-0.5 2,-0.1 -1,-0.1 0.967 31.1 150.0 57.6 51.0 39.2 53.4 36.3 58 59 A R + 0 0 217 1,-0.2 -1,-0.1 2,-0.1 -2,-0.0 0.625 62.9 61.7 -92.0 -11.9 42.1 54.8 34.3 59 60 A E S S- 0 0 163 0, 0.0 -1,-0.2 0, 0.0 -2,-0.1 0.346 106.4-124.5 -94.8 -0.5 40.2 57.9 33.2 60 61 A G + 0 0 54 -3,-0.5 4,-0.1 1,-0.1 -2,-0.1 0.684 68.2 135.5 66.4 22.1 39.8 59.0 36.8 61 62 A K + 0 0 104 2,-0.1 44,-0.1 43,-0.0 -1,-0.1 0.986 67.0 51.6 -64.7 -45.3 36.0 59.3 36.6 62 63 A L S S- 0 0 3 1,-0.1 2,-0.1 34,-0.0 8,-0.0 -0.538 104.8 -96.9 -89.8 149.0 35.8 57.5 40.0 63 64 A P - 0 0 64 0, 0.0 2,-0.6 0, 0.0 -1,-0.1 -0.389 38.7-146.0 -63.3 138.9 37.7 58.7 43.0 64 65 A G - 0 0 68 -4,-0.1 2,-0.4 -2,-0.1 5,-0.0 -0.878 12.5-168.3-119.7 107.6 40.9 56.7 43.5 65 66 A K > - 0 0 139 -2,-0.6 3,-2.6 1,-0.1 0, 0.0 -0.660 40.9-100.2 -85.5 131.6 42.3 55.9 47.0 66 67 A S T 3 S+ 0 0 123 -2,-0.4 -1,-0.1 1,-0.3 3,-0.1 -0.241 107.9 12.1 -59.0 129.4 45.9 54.6 46.8 67 68 A G T 3 S+ 0 0 82 1,-0.3 2,-0.3 -3,-0.0 -1,-0.3 0.431 102.7 115.9 89.9 -12.5 45.8 50.8 47.2 68 69 A S < - 0 0 28 -3,-2.6 2,-0.3 22,-0.0 -1,-0.3 -0.683 48.9-156.0 -93.8 150.0 42.0 50.6 46.7 69 70 A T - 0 0 70 -2,-0.3 22,-1.4 -3,-0.1 2,-0.4 -0.899 5.8-137.3-123.7 156.5 40.5 48.8 43.7 70 71 A W E -BC 55 90B 13 -15,-0.6 -15,-2.8 -2,-0.3 2,-0.3 -0.896 16.5-176.1-113.4 148.9 37.2 49.0 41.9 71 72 A R E -BC 54 89B 97 18,-2.4 18,-2.5 -2,-0.4 2,-0.3 -0.866 11.0-147.8-132.9 161.0 34.9 46.2 40.6 72 73 A E E -BC 53 88B 26 -19,-2.1 -20,-3.1 -2,-0.3 -19,-0.6 -0.897 9.6-170.8-130.0 164.0 31.7 46.3 38.6 73 74 A A E -BC 51 87B 0 14,-1.7 14,-2.5 -2,-0.3 -22,-0.3 -0.986 29.8-107.8-151.6 148.0 28.5 44.4 38.3 74 75 A D E - C 0 86B 0 -24,-3.2 2,-0.3 -2,-0.3 12,-0.2 -0.511 33.4-157.0 -78.1 138.4 25.5 44.4 35.9 75 76 A I + 0 0 0 10,-2.2 10,-0.4 -2,-0.2 -70,-0.2 -0.902 66.1 11.0-115.9 147.9 22.3 45.8 37.3 76 77 A N S S+ 0 0 69 -72,-3.3 2,-0.4 -2,-0.3 -1,-0.1 0.693 83.7 152.6 65.4 20.8 18.7 45.2 36.1 77 78 A Y + 0 0 8 -73,-0.3 -1,-0.2 -3,-0.2 3,-0.1 -0.722 9.7 142.9 -88.2 133.0 19.7 42.3 33.8 78 79 A T - 0 0 107 1,-0.4 -31,-0.3 -2,-0.4 2,-0.3 0.585 65.5 -23.7-128.6 -43.7 17.2 39.6 33.0 79 80 A S S S+ 0 0 76 2,-0.2 -1,-0.4 -33,-0.1 2,-0.1 -0.981 93.9 35.7-164.2 167.6 17.7 38.5 29.3 80 81 A G S S- 0 0 33 -41,-0.4 -39,-0.4 -2,-0.3 -38,-0.3 -0.419 102.1 -8.7 83.0-162.5 19.0 39.5 25.9 81 82 A F S S- 0 0 132 -2,-0.1 -2,-0.2 1,-0.1 -44,-0.1 -0.344 88.3 -89.8 -60.6 157.9 22.0 41.7 25.3 82 83 A R - 0 0 58 -46,-0.2 -1,-0.1 1,-0.1 2,-0.1 -0.354 44.6-136.3 -68.0 151.1 23.5 43.4 28.4 83 84 A N - 0 0 47 -8,-0.2 -1,-0.1 2,-0.2 -6,-0.1 -0.043 23.0-100.7 -93.0-163.0 22.1 46.8 29.2 84 85 A S S S+ 0 0 43 15,-0.2 17,-1.9 -2,-0.1 2,-0.5 0.225 83.2 107.8-111.7 22.4 23.9 50.0 30.2 85 86 A D + 0 0 28 -10,-0.4 -10,-2.2 14,-0.2 2,-0.3 -0.799 40.1 164.9-104.7 125.6 23.4 49.8 34.0 86 87 A R E -CD 74 98B 0 12,-2.7 12,-2.6 -2,-0.5 2,-0.4 -0.989 29.9-143.7-142.4 143.6 26.3 49.0 36.2 87 88 A I E -CD 73 97B 0 -14,-2.5 -14,-1.7 -2,-0.3 2,-0.4 -0.912 18.5-158.5-101.3 136.1 27.0 49.2 40.0 88 89 A L E -CD 72 96B 0 8,-2.8 8,-2.9 -2,-0.4 2,-0.4 -0.970 12.2-177.7-118.0 125.4 30.7 50.1 40.8 89 90 A Y E -CD 71 95B 17 -18,-2.5 -18,-2.4 -2,-0.4 6,-0.2 -0.991 12.2-146.8-133.3 137.9 32.1 49.2 44.2 90 91 A S E > -C 70 0B 4 4,-2.1 3,-1.8 -2,-0.4 -20,-0.2 -0.446 34.3-103.5 -94.8 176.0 35.5 49.8 45.8 91 92 A S T 3 S+ 0 0 52 -22,-1.4 -21,-0.1 1,-0.3 -1,-0.1 0.564 125.7 54.8 -74.4 -8.9 37.5 47.8 48.3 92 93 A D T 3 S- 0 0 72 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.290 122.2-110.5 -97.4 5.9 36.4 50.4 50.9 93 94 A W < + 0 0 60 -3,-1.8 2,-0.3 1,-0.3 -2,-0.1 0.730 62.8 155.0 70.3 28.9 32.7 49.7 49.9 94 95 A L - 0 0 60 13,-0.0 -4,-2.1 14,-0.0 2,-0.4 -0.640 31.1-151.4 -75.0 143.1 32.0 53.0 48.3 95 96 A I E +D 89 0B 0 14,-2.4 13,-2.8 -2,-0.3 14,-1.7 -0.984 18.5 176.4-129.9 128.5 29.2 52.4 45.8 96 97 A Y E -DE 88 107B 37 -8,-2.9 -8,-2.8 -2,-0.4 2,-0.4 -0.861 15.1-143.0-125.4 160.7 28.5 54.2 42.6 97 98 A K E -DE 87 106B 65 9,-3.0 9,-2.0 -2,-0.3 2,-0.4 -0.958 11.0-174.9-120.9 143.6 26.0 53.9 39.7 98 99 A T E +D 86 0B 1 -12,-2.6 -12,-2.7 -2,-0.4 7,-0.1 -0.999 12.5 169.8-131.3 141.4 26.2 54.3 36.0 99 100 A T S S+ 0 0 75 -2,-0.4 -14,-0.2 5,-0.3 -15,-0.2 0.148 74.6 66.1-123.0 13.0 23.2 54.1 33.6 100 101 A D S > S- 0 0 43 4,-0.4 3,-0.6 -14,-0.1 -15,-0.1 -0.127 120.1 -87.6-130.4 36.4 25.0 55.4 30.5 101 102 A H T 3 S- 0 0 98 -17,-1.9 -16,-0.1 1,-0.2 -17,-0.0 0.922 86.9 -49.9 56.8 53.7 27.5 52.7 29.8 102 103 A Y T 3 S+ 0 0 48 -18,-0.4 -1,-0.2 2,-0.3 3,-0.1 0.672 107.7 118.0 68.3 19.7 30.3 54.0 32.0 103 104 A Q S < S+ 0 0 119 -3,-0.6 2,-0.3 1,-0.3 -2,-0.1 0.911 84.0 5.4 -76.0 -50.1 30.2 57.6 30.7 104 105 A T - 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