==== 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 RIBONUCLEASE INHIBITOR 09-MAY-94 1BTB . COMPND 2 MOLECULE: BARSTAR; . SOURCE 2 ORGANISM_SCIENTIFIC: BACILLUS AMYLOLIQUEFACIENS; . AUTHOR M.J.LUBIENSKI,M.BYCROFT,S.M.V.FREUND,A.R.FERSHT . 89 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5147.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 77 86.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 12 13.5 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 0 0.0 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 1.1 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 14.6 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 13.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 34.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 5.6 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 1 0 0 0 1 0 0 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 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 PARALLEL BRIDGES PER LADDER . 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 0 0 ANTIPARALLEL BRIDGES PER LADDER . 0 1 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 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 1 A K 0 0 151 0, 0.0 49,-2.1 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0-179.2 -7.2 4.4 9.4 2 2 A K E -a 50 0A 114 47,-0.2 2,-0.3 21,-0.1 49,-0.2 -0.846 360.0-162.0-110.1 146.4 -3.6 5.6 8.7 3 3 A A E -a 51 0A 0 47,-1.7 49,-2.2 -2,-0.4 2,-0.4 -0.867 3.8-161.7-122.6 157.7 -0.9 3.5 7.0 4 4 A V E -a 52 0A 40 -2,-0.3 2,-1.0 15,-0.2 49,-0.2 -0.917 5.9-158.2-143.2 115.4 2.9 3.9 7.0 5 5 A I E -a 53 0A 0 47,-1.8 49,-1.2 -2,-0.4 2,-1.2 -0.751 10.0-161.5 -95.8 98.4 5.2 2.3 4.4 6 6 A N E >> -a 54 0A 52 -2,-1.0 4,-2.2 1,-0.2 3,-1.1 -0.635 5.4-171.7 -79.9 99.9 8.7 2.2 6.0 7 7 A G T 34 S+ 0 0 2 47,-1.3 -1,-0.2 -2,-1.2 48,-0.1 0.964 83.6 60.7 -57.9 -51.8 10.9 1.7 2.9 8 8 A E T 34 S+ 0 0 135 1,-0.2 -1,-0.3 -3,-0.1 -2,-0.1 0.779 111.2 44.8 -48.3 -22.3 14.1 1.1 5.1 9 9 A Q T <4 S+ 0 0 125 -3,-1.1 -1,-0.2 6,-0.0 -2,-0.2 0.896 86.8 99.2 -89.8 -47.3 12.0 -1.9 6.4 10 10 A I < + 0 0 8 -4,-2.2 3,-0.1 1,-0.2 52,-0.1 -0.094 41.9 176.6 -42.2 130.5 10.7 -3.3 3.1 11 11 A R - 0 0 212 1,-0.4 2,-0.3 48,-0.0 -1,-0.2 0.435 66.0 -17.5-116.3 -7.0 12.8 -6.3 2.1 12 12 A S S > S- 0 0 47 1,-0.1 4,-2.0 51,-0.1 -1,-0.4 -0.965 81.3 -78.7 178.0 169.9 10.8 -7.3 -0.9 13 13 A I H > S+ 0 0 44 -2,-0.3 4,-2.4 1,-0.3 5,-0.4 0.958 128.6 57.0 -53.3 -48.6 7.3 -6.8 -2.6 14 14 A S H > S+ 0 0 67 1,-0.3 4,-1.6 2,-0.2 -1,-0.3 0.934 104.8 53.6 -47.9 -43.9 5.9 -9.4 -0.1 15 15 A D H > S+ 0 0 41 -3,-0.2 4,-2.6 2,-0.2 5,-0.3 0.935 105.9 52.4 -57.3 -44.7 7.2 -7.1 2.5 16 16 A L H X S+ 0 0 0 -4,-2.0 4,-2.3 -3,-0.3 -2,-0.2 0.970 111.5 44.8 -57.0 -52.2 5.3 -4.2 0.9 17 17 A H H X S+ 0 0 7 -4,-2.4 4,-2.1 1,-0.2 -1,-0.3 0.751 111.8 57.6 -65.2 -19.5 2.1 -6.2 1.0 18 18 A Q H X S+ 0 0 107 -4,-1.6 4,-2.2 -5,-0.4 -2,-0.2 0.979 108.3 40.7 -75.2 -57.7 2.9 -7.2 4.5 19 19 A T H X S+ 0 0 28 -4,-2.6 4,-2.5 2,-0.2 -15,-0.2 0.906 118.9 49.9 -57.9 -37.9 3.2 -3.7 6.0 20 20 A L H X>S+ 0 0 0 -4,-2.3 4,-1.9 -5,-0.3 5,-0.8 0.999 105.2 54.8 -63.4 -60.9 0.1 -2.7 4.0 21 21 A K H X>S+ 0 0 64 -4,-2.1 5,-1.4 1,-0.2 4,-0.6 0.861 110.6 48.8 -39.0 -42.1 -1.9 -5.7 5.1 22 22 A K H <5S+ 0 0 145 -4,-2.2 -1,-0.2 3,-0.2 -2,-0.2 0.994 117.1 40.0 -64.7 -57.5 -1.1 -4.5 8.7 23 23 A E H <5S+ 0 0 30 -4,-2.5 -2,-0.2 1,-0.3 -3,-0.2 0.984 125.3 35.4 -51.9 -72.4 -2.2 -1.0 7.9 24 24 A L H <5S- 0 0 8 -4,-1.9 -1,-0.3 -5,-0.1 -3,-0.2 0.670 104.8-136.4 -58.4 -13.8 -5.2 -1.8 5.8 25 25 A A T << - 0 0 61 -5,-0.8 -3,-0.2 -4,-0.6 -4,-0.2 0.961 32.9-170.1 55.3 50.0 -5.6 -4.8 8.2 26 26 A L < - 0 0 4 -5,-1.4 -1,-0.1 -6,-0.2 4,-0.1 -0.274 26.1 -92.2 -69.3 161.7 -6.3 -7.1 5.2 27 27 A P > - 0 0 13 0, 0.0 3,-0.7 0, 0.0 -1,-0.1 0.206 43.6 -94.5 -59.0-171.7 -7.6 -10.6 5.8 28 28 A E T 3 S+ 0 0 184 1,-0.2 -2,-0.1 3,-0.0 -7,-0.0 0.706 126.1 56.7 -83.6 -18.6 -5.2 -13.6 6.1 29 29 A Y T 3 S+ 0 0 161 3,-0.0 -1,-0.2 0, 0.0 -3,-0.0 0.250 72.0 162.7 -94.9 14.8 -5.7 -14.4 2.4 30 30 A Y < - 0 0 21 -3,-0.7 7,-0.1 1,-0.2 6,-0.1 -0.044 39.0-141.9 -36.3 97.5 -4.5 -10.8 1.5 31 31 A G - 0 0 29 1,-0.2 -1,-0.2 4,-0.1 3,-0.1 0.837 16.6-150.7 -36.7 -39.3 -3.8 -11.7 -2.2 32 32 A E + 0 0 56 1,-0.3 -1,-0.2 -15,-0.1 -15,-0.1 0.200 61.6 104.4 83.7 -19.1 -0.8 -9.4 -1.8 33 33 A N S > S- 0 0 79 1,-0.1 4,-2.3 -16,-0.1 -1,-0.3 -0.147 90.9-101.3 -81.8-174.2 -1.0 -8.6 -5.6 34 34 A L H > S+ 0 0 47 2,-0.2 4,-2.5 1,-0.2 5,-0.3 0.873 122.8 55.8 -76.7 -36.6 -2.4 -5.3 -7.0 35 35 A D H > S+ 0 0 124 2,-0.2 4,-1.9 3,-0.2 -1,-0.2 0.870 115.3 38.5 -63.3 -35.4 -5.7 -7.0 -7.8 36 36 A A H > S+ 0 0 14 2,-0.2 4,-1.9 3,-0.2 5,-0.2 0.957 114.6 50.9 -80.7 -55.1 -6.1 -8.1 -4.2 37 37 A L H >X S+ 0 0 0 -4,-2.3 4,-2.1 1,-0.2 3,-0.7 0.948 117.3 43.2 -45.0 -52.6 -4.7 -4.9 -2.6 38 38 A W H 3X S+ 0 0 56 -4,-2.5 4,-2.4 1,-0.3 5,-0.5 0.982 105.5 59.7 -58.5 -57.0 -7.1 -3.0 -4.8 39 39 A D H 3< S+ 0 0 106 -4,-1.9 -1,-0.3 -5,-0.3 -2,-0.2 0.810 109.1 49.5 -44.0 -26.3 -10.0 -5.5 -4.1 40 40 A C H X<>S+ 0 0 5 -4,-1.9 5,-1.9 -3,-0.7 3,-0.9 0.937 110.6 45.2 -81.2 -49.3 -9.4 -4.4 -0.5 41 41 A L H ><5S+ 0 0 3 -4,-2.1 3,-0.5 1,-0.3 -2,-0.2 0.960 115.4 46.6 -59.6 -51.4 -9.4 -0.6 -1.0 42 42 A T T 3<5S+ 0 0 52 -4,-2.4 -1,-0.3 1,-0.2 -2,-0.2 0.587 137.5 7.9 -69.8 -6.1 -12.5 -0.6 -3.3 43 43 A G T < 5S+ 0 0 54 -3,-0.9 -1,-0.2 -5,-0.5 -2,-0.2 -0.126 129.9 28.8-172.1 67.0 -14.2 -3.0 -0.8 44 44 A W T < 5S+ 0 0 133 1,-0.6 -3,-0.2 -3,-0.5 -4,-0.1 -0.121 87.1 82.5 176.1 -65.7 -12.6 -3.7 2.6 45 45 A V S -ab 5 88A 0 -2,-2.2 36,-2.3 34,-1.8 3,-0.6 -0.552 7.6-162.1 -71.4 103.2 4.6 6.1 2.1 54 54 A R E 3 +a 6 0A 92 -49,-1.2 -47,-1.3 -2,-1.0 4,-0.1 -0.669 69.1 8.7 -89.7 143.5 7.9 6.7 3.9 55 55 A Q T >> S- 0 0 41 -2,-0.3 3,-1.8 -49,-0.1 4,-0.6 0.910 87.5-163.0 58.7 40.4 11.2 6.4 1.9 56 56 A F T <4 S+ 0 0 39 33,-1.2 2,-0.6 -3,-0.6 -1,-0.1 -0.104 72.3 30.4 -50.6 155.8 9.2 6.0 -1.4 57 57 A E T >> S+ 0 0 110 1,-0.1 4,-2.2 4,-0.0 3,-1.1 -0.021 101.3 84.5 81.1 -36.0 11.3 4.5 -4.2 58 58 A Q H <> S+ 0 0 84 -3,-1.8 4,-0.7 -2,-0.6 -2,-0.2 0.826 96.1 42.1 -67.6 -26.1 13.3 2.6 -1.6 59 59 A S H 3< S+ 0 0 0 -4,-0.6 8,-0.6 2,-0.1 -1,-0.3 0.333 112.0 57.4-100.0 7.9 10.6 -0.0 -1.8 60 60 A K H <4 S+ 0 0 52 -3,-1.1 6,-0.8 6,-0.2 5,-0.4 0.771 102.6 50.0-103.9 -37.7 10.4 0.3 -5.6 61 61 A Q H >< S+ 0 0 114 -4,-2.2 3,-1.1 3,-0.2 -2,-0.1 0.999 108.4 50.4 -64.5 -65.9 14.0 -0.5 -6.5 62 62 A L T 3< S+ 0 0 66 -4,-0.7 2,-2.1 1,-0.3 -3,-0.1 0.893 125.0 27.5 -35.3 -81.8 14.4 -3.8 -4.4 63 63 A T T > S- 0 0 29 -4,-0.2 3,-0.8 2,-0.0 -1,-0.3 -0.470 106.8-132.9 -83.5 70.2 11.2 -5.4 -5.8 64 64 A E T < S+ 0 0 139 -2,-2.1 -3,-0.2 -3,-1.1 -2,-0.1 0.243 89.4 6.5 -20.9 136.4 11.4 -3.5 -9.1 65 65 A N T 3 S+ 0 0 111 -5,-0.4 -1,-0.3 1,-0.1 4,-0.1 0.833 103.5 123.1 49.5 27.0 8.0 -2.0 -10.0 66 66 A G S <> S+ 0 0 3 -3,-0.8 4,-1.1 -6,-0.8 -6,-0.2 0.946 78.3 20.0 -83.1 -55.7 7.1 -3.3 -6.5 67 67 A A H >>S+ 0 0 0 -8,-0.6 4,-2.2 2,-0.2 5,-0.5 0.957 113.4 67.3 -80.0 -55.0 5.9 -0.2 -4.8 68 68 A E H >5S+ 0 0 89 1,-0.2 4,-1.1 2,-0.2 -1,-0.2 0.779 105.8 49.8 -37.2 -28.6 5.1 2.0 -7.8 69 69 A S H >5S+ 0 0 32 2,-0.2 4,-2.0 -4,-0.1 -1,-0.2 0.965 110.4 43.1 -80.2 -57.1 2.3 -0.6 -8.4 70 70 A V H >X5S+ 0 0 0 -4,-1.1 4,-1.9 1,-0.2 3,-0.6 0.964 117.2 48.6 -54.5 -50.0 0.7 -0.8 -4.9 71 71 A L H 3X5S+ 0 0 14 -4,-2.2 4,-2.6 1,-0.3 5,-0.4 0.937 106.5 57.0 -56.2 -43.4 0.8 3.0 -4.7 72 72 A Q H 3XS+ 0 0 0 -4,-2.2 5,-1.3 1,-0.3 4,-0.5 0.908 109.5 57.1 -62.0 -36.1 -8.6 3.7 -5.8 78 78 A K H ><5S+ 0 0 75 -4,-1.6 3,-0.8 1,-0.3 -1,-0.3 0.877 106.5 50.1 -60.6 -32.4 -8.3 7.3 -4.5 79 79 A A H 3<5S+ 0 0 72 -4,-1.8 -1,-0.3 -3,-0.3 -2,-0.2 0.836 94.6 71.3 -73.5 -33.0 -9.5 8.2 -8.0 80 80 A E T 3<5S- 0 0 126 -4,-1.8 -1,-0.2 -5,-0.1 -2,-0.2 0.671 128.9 -92.7 -59.1 -13.2 -12.4 5.7 -7.6 81 81 A G T < 5S+ 0 0 67 -3,-0.8 -3,-0.2 -4,-0.5 -1,-0.1 0.172 86.4 133.6 119.0 -16.3 -13.8 8.2 -5.1 82 82 A C < - 0 0 36 -5,-1.3 2,-0.7 1,-0.1 -1,-0.4 -0.213 61.0-124.8 -61.7 157.6 -12.3 6.7 -2.0 83 83 A D + 0 0 82 -3,-0.1 2,-1.2 2,-0.1 -34,-1.2 -0.484 49.3 152.1-105.1 65.2 -10.7 9.1 0.4 84 84 A I E -b 49 0A 0 -2,-0.7 2,-0.9 -36,-0.2 -34,-0.2 -0.685 38.6-147.4 -94.8 86.9 -7.2 7.6 0.7 85 85 A T E -b 50 0A 62 -36,-1.7 -34,-2.4 -2,-1.2 2,-0.7 -0.309 15.2-148.7 -54.7 97.9 -5.0 10.7 1.4 86 86 A I E -b 51 0A 20 -2,-0.9 2,-0.8 -36,-0.2 -34,-0.1 -0.591 14.8-170.3 -74.6 112.1 -1.8 9.5 -0.4 87 87 A I E -b 52 0A 67 -36,-1.6 -34,-1.8 -2,-0.7 2,-0.5 -0.840 1.9-166.8-107.3 101.4 1.1 10.9 1.5 88 88 A L E b 53 0A 68 -2,-0.8 -34,-0.1 -36,-0.2 -36,-0.1 -0.743 360.0 360.0 -89.2 125.3 4.3 10.4 -0.5 89 89 A S 0 0 115 -36,-2.3 -33,-1.2 -2,-0.5 -34,-0.1 -0.843 360.0 360.0 -97.7 360.0 7.5 11.0 1.5