==== 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 30-MAR-94 1BRG . COMPND 2 MOLECULE: BARNASE; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR Y.W.CHEN,A.R.FERSHT,K.HENRICK . 324 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 17436.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 168 51.9 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 . 59 18.2 TOTAL NUMBER OF HYDROGEN BONDS IN ANTIPARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 1 0.3 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 . 6 1.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 30 9.3 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 45 13.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 7 2.2 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 1 2 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 2 3 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 0 103 0, 0.0 2,-0.8 0, 0.0 3,-0.1 0.000 360.0 360.0 360.0 0.3 12.6 13.0 41.2 2 4 A I + 0 0 65 1,-0.1 19,-0.2 5,-0.1 3,-0.0 -0.856 360.0 120.3 -99.7 105.8 16.3 13.3 40.3 3 5 A N + 0 0 34 -2,-0.8 72,-1.8 71,-0.0 73,-0.2 0.193 41.0 111.8-143.2 8.2 18.6 12.7 43.3 4 6 A T S > S- 0 0 72 70,-0.2 4,-2.3 -3,-0.1 5,-0.5 -0.526 76.0-111.1 -82.9 159.7 20.7 9.7 42.2 5 7 A L H > S+ 0 0 37 1,-0.2 4,-2.2 2,-0.2 5,-0.1 0.934 115.4 33.6 -53.3 -58.5 24.4 9.8 41.5 6 8 A D H > S+ 0 0 88 2,-0.2 4,-4.7 3,-0.2 5,-0.4 0.894 114.7 58.2 -65.7 -41.5 24.2 9.2 37.7 7 9 A G H > S+ 0 0 25 2,-0.2 4,-2.6 1,-0.2 -2,-0.2 0.960 116.1 33.3 -53.3 -58.6 20.9 11.1 37.2 8 10 A V H X S+ 0 0 0 -4,-2.3 4,-2.9 2,-0.2 5,-0.2 0.907 117.3 57.4 -69.1 -41.0 22.1 14.4 38.5 9 11 A A H X S+ 0 0 0 -4,-2.2 4,-1.3 -5,-0.5 -2,-0.2 0.936 113.3 38.5 -55.9 -50.1 25.6 13.7 37.2 10 12 A D H X S+ 0 0 81 -4,-4.7 4,-1.7 1,-0.2 -2,-0.2 0.944 114.0 56.7 -66.2 -41.0 24.2 13.3 33.6 11 13 A Y H X>S+ 0 0 44 -4,-2.6 4,-3.5 -5,-0.4 5,-0.7 0.917 105.9 48.4 -53.4 -48.7 21.7 16.1 34.1 12 14 A L H X5S+ 0 0 0 -4,-2.9 4,-1.0 2,-0.2 -1,-0.2 0.919 108.5 52.0 -61.3 -41.4 24.4 18.7 35.0 13 15 A Q H <5S+ 0 0 68 -4,-1.3 -1,-0.2 -5,-0.2 -2,-0.2 0.858 123.6 33.0 -67.2 -27.4 26.8 18.0 32.1 14 16 A T H <5S+ 0 0 90 -4,-1.7 -2,-0.2 -5,-0.2 -3,-0.2 0.929 127.6 28.3 -90.3 -67.1 23.8 18.4 29.9 15 17 A Y H <5S- 0 0 138 -4,-3.5 -3,-0.2 2,-0.3 -2,-0.1 0.519 94.9-135.0 -77.6 -5.7 21.3 20.9 31.1 16 18 A H S < - 0 0 6 0, 0.0 3,-1.5 0, 0.0 -1,-0.1 -0.223 41.8-103.9 -64.9 153.0 17.2 19.6 38.6 20 22 A D T 3 S+ 0 0 112 1,-0.3 -2,-0.0 -3,-0.1 27,-0.0 0.530 111.6 75.4 -52.0 -18.5 14.3 21.6 39.9 21 23 A N T 3 S+ 0 0 17 -19,-0.2 27,-2.4 26,-0.1 2,-0.4 0.215 81.3 93.3 -86.6 9.8 14.1 19.6 43.2 22 24 A Y E < +a 48 0A 19 -3,-1.5 2,-0.3 25,-0.2 27,-0.2 -0.855 46.7 171.2-107.5 143.8 17.1 21.4 44.5 23 25 A I E -a 49 0A 13 25,-2.0 27,-2.0 -2,-0.4 29,-0.1 -0.975 31.4-110.1-142.7 156.1 17.3 24.5 46.7 24 26 A T > - 0 0 25 -2,-0.3 4,-2.3 25,-0.2 5,-0.1 -0.202 35.9 -98.9 -80.1 173.1 20.2 26.1 48.5 25 27 A K H > S+ 0 0 98 1,-0.2 4,-2.1 2,-0.2 8,-0.1 0.898 123.5 48.6 -61.2 -38.5 20.8 26.3 52.2 26 28 A S H > S+ 0 0 71 2,-0.2 4,-2.5 1,-0.2 -1,-0.2 0.909 108.1 50.2 -70.3 -46.6 19.3 29.8 52.3 27 29 A E H > S+ 0 0 93 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.919 113.2 49.9 -57.5 -43.5 16.2 29.1 50.3 28 30 A A H <>S+ 0 0 0 -4,-2.3 5,-2.7 2,-0.2 4,-0.4 0.872 110.8 48.3 -58.2 -41.0 15.6 26.1 52.7 29 31 A Q H ><5S+ 0 0 125 -4,-2.1 3,-1.2 3,-0.2 -1,-0.2 0.872 107.6 54.2 -68.1 -39.9 16.2 28.3 55.8 30 32 A A H 3<5S+ 0 0 91 -4,-2.5 -1,-0.2 1,-0.3 -2,-0.2 0.854 107.7 52.9 -61.3 -38.6 13.8 31.0 54.5 31 33 A L T 3<5S- 0 0 53 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.577 133.2 -89.4 -72.9 -8.0 11.2 28.2 54.2 32 34 A G T < 5 + 0 0 32 -3,-1.2 2,-0.5 -4,-0.4 -3,-0.2 0.585 68.6 159.5 112.3 11.3 11.7 27.1 57.8 33 35 A W < - 0 0 20 -5,-2.7 2,-0.5 -6,-0.2 -1,-0.2 -0.578 17.1-172.1 -74.4 124.9 14.5 24.5 57.6 34 36 A V > > - 0 0 73 -2,-0.5 3,-2.7 1,-0.1 5,-0.8 -0.951 13.4-154.6-118.6 99.7 16.2 24.1 60.9 35 37 A A G > 5S+ 0 0 61 -2,-0.5 3,-1.1 1,-0.3 46,-0.2 0.783 90.9 57.9 -44.6 -40.8 19.3 21.9 60.5 36 38 A S G 3 5S+ 0 0 108 1,-0.3 -1,-0.3 2,-0.1 44,-0.1 0.544 107.3 47.4 -74.1 -13.5 19.2 20.7 64.2 37 39 A K G < 5S- 0 0 83 -3,-2.7 -1,-0.3 42,-0.1 -2,-0.2 0.312 97.0-134.6-110.3 1.4 15.7 19.3 63.8 38 40 A G T < 5 + 0 0 13 -3,-1.1 41,-0.4 -4,-0.4 3,-0.3 0.845 58.8 139.1 47.8 46.7 16.2 17.3 60.5 39 41 A N >>< + 0 0 29 -5,-0.8 4,-1.4 1,-0.2 3,-1.2 0.215 17.0 116.7-102.2 7.6 12.9 18.8 59.3 40 42 A L H 3> S+ 0 0 0 39,-0.4 4,-3.0 1,-0.3 3,-0.2 0.866 76.0 53.6 -46.3 -43.2 13.6 19.6 55.6 41 43 A A H 34 S+ 0 0 27 -3,-0.3 -1,-0.3 1,-0.2 5,-0.1 0.806 108.9 51.3 -69.3 -24.8 11.1 17.2 54.3 42 44 A D H <4 S+ 0 0 140 -3,-1.2 -1,-0.2 2,-0.1 -2,-0.2 0.750 120.6 30.9 -79.4 -31.1 8.4 18.8 56.4 43 45 A V H < S+ 0 0 34 -4,-1.4 -2,-0.2 -3,-0.2 -3,-0.2 0.688 134.6 28.0 -96.2 -28.7 9.1 22.4 55.3 44 46 A A S >< S- 0 0 6 -4,-3.0 3,-2.5 -5,-0.3 -1,-0.2 -0.505 81.1-159.2-136.2 64.3 10.3 21.6 51.7 45 47 A P T 3 S+ 0 0 63 0, 0.0 3,-0.1 0, 0.0 -3,-0.1 -0.108 76.4 8.9 -51.5 134.7 8.6 18.4 50.5 46 48 A G T 3 S+ 0 0 66 31,-0.3 2,-0.2 1,-0.2 -5,-0.1 0.311 103.9 121.6 74.3 -2.9 10.4 16.6 47.7 47 49 A K < - 0 0 69 -3,-2.5 2,-0.3 -7,-0.2 -25,-0.2 -0.595 41.3-167.3 -92.1 151.2 13.5 18.9 47.9 48 50 A S E -a 22 0A 3 -27,-2.4 -25,-2.0 -2,-0.2 2,-0.3 -0.925 32.6-102.1-127.9 152.4 17.1 18.3 48.5 49 51 A I E +a 23 0A 2 -2,-0.3 24,-4.0 -27,-0.2 2,-0.3 -0.580 59.2 134.5 -76.3 131.6 20.0 20.8 49.3 50 52 A G E +B 72 0B 4 -27,-2.0 22,-0.3 -2,-0.3 -2,-0.1 -0.900 32.4 56.3-174.8 148.7 22.2 21.7 46.3 51 53 A G E + 0 0 19 20,-3.2 2,-0.2 1,-0.4 21,-0.2 0.336 62.4 129.3 109.2 -1.4 23.8 24.6 44.6 52 54 A D E - 0 0 41 19,-0.5 19,-1.5 -29,-0.1 -1,-0.4 -0.538 65.6 -97.8 -84.2 153.0 25.9 26.3 47.2 53 55 A I E -B 70 0B 104 -2,-0.2 2,-0.6 17,-0.2 17,-0.3 -0.494 27.1-148.7 -61.6 135.4 29.6 27.0 46.6 54 56 A F E -B 69 0B 31 15,-2.0 15,-0.5 -2,-0.2 -1,-0.1 -0.907 5.4-154.3-106.3 125.0 32.0 24.6 48.0 55 57 A S - 0 0 101 -2,-0.6 -1,-0.1 13,-0.1 4,-0.1 0.851 16.5-140.7 -73.9 -27.3 35.2 26.5 48.9 56 58 A N > + 0 0 27 2,-0.1 3,-0.7 1,-0.1 -2,-0.0 0.990 29.7 176.5 59.5 65.0 37.7 23.6 48.6 57 59 A R T 3 S+ 0 0 67 1,-0.2 -1,-0.1 2,-0.1 -3,-0.0 0.909 71.8 48.7 -73.4 -38.5 39.5 24.8 51.6 58 60 A E T 3 S- 0 0 144 1,-0.1 -1,-0.2 0, 0.0 -2,-0.1 0.137 107.0-119.8 -94.8 22.2 41.9 21.9 51.6 59 61 A G S < S+ 0 0 57 -3,-0.7 4,-0.2 -4,-0.1 -2,-0.1 0.486 71.5 135.3 54.6 12.4 42.8 22.1 48.0 60 62 A K + 0 0 93 41,-0.1 -1,-0.1 2,-0.1 44,-0.1 0.796 57.4 64.8 -58.2 -30.5 41.5 18.5 47.6 61 63 A L S S- 0 0 3 1,-0.1 2,-0.2 34,-0.0 8,-0.0 -0.758 103.4 -92.4-100.9 145.8 39.7 19.5 44.3 62 64 A P - 0 0 50 0, 0.0 2,-0.1 0, 0.0 -2,-0.1 -0.354 42.8-145.4 -62.1 121.4 41.6 20.5 41.2 63 65 A G + 0 0 68 -2,-0.2 2,-0.3 -4,-0.2 5,-0.1 -0.427 25.7 163.6 -84.4 156.7 42.0 24.2 41.1 64 66 A K > - 0 0 90 3,-0.3 3,-1.3 -2,-0.1 2,-0.3 -0.845 44.8 -99.0-171.5 142.1 42.0 26.3 37.9 65 67 A S T 3 S+ 0 0 132 1,-0.3 3,-0.1 -2,-0.3 -2,-0.0 -0.558 114.6 24.1 -76.2 127.0 41.6 30.1 37.5 66 68 A G T 3 S+ 0 0 79 -2,-0.3 2,-0.5 1,-0.2 -1,-0.3 0.066 100.8 125.0 101.2 -20.4 38.0 30.9 36.5 67 69 A R < - 0 0 44 -3,-1.3 2,-0.3 23,-0.1 -3,-0.3 -0.660 36.4-177.9 -87.7 124.6 37.0 27.6 38.1 68 70 A T - 0 0 73 -2,-0.5 22,-1.4 -3,-0.1 2,-0.4 -0.898 15.1-142.3-116.8 142.7 34.3 27.3 40.8 69 71 A W E +BC 54 89B 10 -15,-0.5 -15,-2.0 -2,-0.3 2,-0.3 -0.805 17.4 180.0-107.4 138.7 33.1 24.3 42.7 70 72 A R E -BC 53 88B 57 18,-3.3 18,-3.3 -2,-0.4 2,-0.3 -0.869 10.0-153.0-131.5 158.3 29.5 23.6 43.8 71 73 A E E - C 0 87B 22 -19,-1.5 -20,-3.2 -2,-0.3 -19,-0.5 -0.905 8.0-172.4-130.4 160.2 27.9 20.7 45.7 72 74 A A E -BC 50 86B 0 14,-1.5 14,-2.0 -22,-0.3 -22,-0.3 -0.974 31.7-107.2-150.4 145.7 24.5 19.1 45.9 73 75 A D E - C 0 85B 0 -24,-4.0 2,-0.4 -2,-0.3 12,-0.3 -0.467 31.7-148.0 -76.6 151.4 23.2 16.5 48.2 74 76 A I + 0 0 2 10,-2.5 10,-0.3 -2,-0.2 -70,-0.2 -0.956 67.5 6.3-124.4 142.2 22.7 12.9 46.9 75 77 A N S S+ 0 0 84 -72,-1.8 2,-0.5 -2,-0.4 -1,-0.2 0.759 82.5 155.7 65.5 36.1 20.1 10.1 47.9 76 78 A Y + 0 0 8 -3,-0.2 -1,-0.2 -73,-0.2 3,-0.1 -0.846 12.3 145.8 -91.4 131.8 18.2 12.5 50.2 77 79 A T - 0 0 116 -2,-0.5 2,-0.3 1,-0.4 -31,-0.3 0.702 65.8 -32.1-129.6 -44.7 14.6 11.8 50.9 78 80 A S S S+ 0 0 74 2,-0.2 -1,-0.4 -33,-0.1 2,-0.2 -0.944 92.4 43.4-171.0 169.8 13.9 12.9 54.6 79 81 A G S S- 0 0 30 -41,-0.4 -39,-0.4 -2,-0.3 -38,-0.2 -0.507 99.9 -8.4 83.2-159.1 15.4 13.3 58.0 80 82 A F S S- 0 0 138 -2,-0.2 -2,-0.2 1,-0.1 -44,-0.1 -0.373 88.3 -92.8 -67.8 153.0 18.9 14.7 58.9 81 83 A R - 0 0 55 -46,-0.2 2,-0.1 1,-0.1 -1,-0.1 -0.356 42.1-133.7 -66.5 156.5 21.1 15.2 55.8 82 84 A N - 0 0 45 2,-0.2 -1,-0.1 -8,-0.1 -6,-0.1 -0.287 21.7-102.9 -99.3-168.6 23.4 12.3 54.9 83 85 A S S S+ 0 0 37 15,-0.2 17,-2.1 -2,-0.1 2,-0.4 0.349 81.9 105.3-102.2 2.6 27.1 12.4 54.0 84 86 A D + 0 0 38 -10,-0.3 -10,-2.5 15,-0.2 2,-0.3 -0.753 40.4 164.5 -96.5 127.0 26.9 12.0 50.2 85 87 A R E -CD 73 97B 8 12,-2.3 12,-1.9 -2,-0.4 2,-0.4 -0.909 32.2-136.0-140.6 161.8 27.5 14.9 47.8 86 88 A I E -CD 72 96B 0 -14,-2.0 -14,-1.5 -2,-0.3 2,-0.5 -0.907 21.7-155.5-117.2 128.3 28.2 15.5 44.2 87 89 A L E -CD 71 95B 0 8,-3.0 8,-3.0 -2,-0.4 2,-0.4 -0.979 15.3-178.8-115.6 125.0 30.9 18.1 43.5 88 90 A Y E -CD 70 94B 16 -18,-3.3 -18,-3.3 -2,-0.5 2,-0.2 -0.978 13.2-146.6-135.6 141.3 30.7 20.0 40.2 89 91 A S E > -C 69 0B 2 4,-1.5 3,-2.2 -2,-0.4 -20,-0.2 -0.560 33.6-104.5 -98.3 159.2 32.9 22.6 38.7 90 92 A S T 3 S+ 0 0 53 -22,-1.4 -21,-0.1 1,-0.3 -23,-0.1 0.786 125.2 49.3 -56.5 -27.0 32.2 25.6 36.3 91 93 A D T 3 S- 0 0 71 -23,-0.2 -1,-0.3 2,-0.1 -24,-0.0 0.148 124.4-104.7-105.6 18.6 33.7 23.5 33.5 92 94 A W < + 0 0 66 -3,-2.2 2,-0.5 1,-0.2 -2,-0.1 0.777 62.3 154.8 62.4 41.1 31.6 20.5 34.4 93 95 A L - 0 0 42 14,-0.0 -4,-1.5 13,-0.0 2,-0.5 -0.786 30.6-150.8 -93.5 132.2 34.1 18.2 36.1 94 96 A I E +D 88 0B 0 14,-2.1 13,-2.8 -2,-0.5 14,-1.2 -0.904 20.9 168.0-113.2 125.1 32.0 15.8 38.5 95 97 A Y E -DE 87 106B 41 -8,-3.0 -8,-3.0 -2,-0.5 2,-0.4 -0.854 19.1-142.7-126.5 162.9 33.3 14.2 41.7 96 98 A K E -DE 86 105B 63 9,-2.7 9,-1.6 -2,-0.3 2,-0.4 -0.959 9.2-171.4-129.4 150.1 31.7 12.4 44.6 97 99 A T E +D 85 0B 2 -12,-1.9 -12,-2.3 -2,-0.4 7,-0.1 -0.972 8.9 175.1-129.0 141.7 32.3 12.4 48.3 98 100 A T S S+ 0 0 84 -2,-0.4 -15,-0.2 5,-0.3 -14,-0.1 0.168 78.1 57.8-128.4 4.4 30.5 9.8 50.5 99 101 A D S S- 0 0 54 4,-0.4 3,-0.4 -14,-0.1 -15,-0.2 -0.064 122.8 -81.4-131.6 35.1 32.3 10.8 53.7 100 102 A H S S- 0 0 110 -17,-2.1 -16,-0.1 1,-0.2 -17,-0.0 0.939 89.2 -51.6 60.4 60.6 31.7 14.5 54.3 101 103 A Y S S+ 0 0 49 -18,-0.3 -1,-0.2 2,-0.2 3,-0.1 0.574 110.8 115.2 56.3 18.4 34.2 16.0 51.9 102 104 A Q S S+ 0 0 82 -3,-0.4 2,-0.3 1,-0.2 -2,-0.1 0.982 81.4 16.9 -74.1 -58.0 37.0 13.9 53.3 103 105 A T S S- 0 0 98 2,-0.0 -4,-0.4 0, 0.0 2,-0.3 -0.802 72.5-162.5-119.2 147.6 37.9 11.8 50.3 104 106 A F - 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