==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=28-SEP-2012 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 21-MAR-12 2LR2 . COMPND 2 MOLECULE: IMMUNOGLOBULIN G-BINDING PROTEIN A; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR A.W.BARB,T.G.HO,J.H.PRESTEGARD . 76 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5946.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 47 61.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 0 0.0 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 . 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 . 3 3.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 11 14.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 31 40.8 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+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 0 0 0 0 0 0 0 1 0 1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 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 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 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 13 A G 0 0 135 0, 0.0 2,-0.4 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 49.8 4.3 21.8 11.0 2 14 A V - 0 0 134 0, 0.0 2,-0.1 0, 0.0 0, 0.0 -0.979 360.0-120.5-122.7 131.8 1.0 19.9 10.2 3 15 A D - 0 0 139 -2,-0.4 2,-0.3 1,-0.1 38,-0.1 -0.399 27.3-129.5 -70.6 143.2 0.4 16.1 10.7 4 16 A N - 0 0 99 36,-0.1 2,-0.3 -2,-0.1 -1,-0.1 -0.759 15.2-149.3-100.4 143.0 -0.6 14.0 7.6 5 17 A K - 0 0 165 -2,-0.3 2,-0.3 35,-0.0 48,-0.0 -0.786 29.0-105.2-106.6 153.0 -3.6 11.5 7.3 6 18 A F - 0 0 56 -2,-0.3 50,-0.2 46,-0.1 49,-0.1 -0.624 54.7-149.4 -67.0 121.0 -4.0 8.2 5.2 7 19 A N > - 0 0 90 -2,-0.3 4,-1.7 1,-0.1 5,-0.1 -0.195 18.3-108.2 -93.5-158.3 -6.3 9.8 2.7 8 20 A K H > S+ 0 0 176 2,-0.2 4,-2.9 1,-0.2 5,-0.3 0.920 114.2 57.8 -82.9 -49.3 -9.1 8.2 0.6 9 21 A E H > S+ 0 0 124 1,-0.2 4,-0.9 2,-0.2 -1,-0.2 0.800 114.4 43.3 -51.3 -29.0 -7.4 8.3 -2.8 10 22 A Q H >> S+ 0 0 20 2,-0.2 4,-3.0 3,-0.1 3,-0.5 0.954 109.7 51.1 -81.7 -57.7 -4.7 6.2 -1.1 11 23 A Q H 3X S+ 0 0 64 -4,-1.7 4,-1.7 1,-0.3 -2,-0.2 0.861 108.5 56.5 -47.6 -39.4 -6.8 3.8 0.9 12 24 A N H 3X S+ 0 0 102 -4,-2.9 4,-1.5 1,-0.2 -1,-0.3 0.934 111.2 41.0 -59.8 -47.7 -8.7 3.1 -2.4 13 25 A A H < S+ 0 0 95 -4,-1.5 3,-1.3 1,-0.3 4,-0.2 0.906 107.3 49.4 -54.5 -44.2 -6.7 -2.6 -5.2 17 29 A I H >< S+ 0 0 1 -4,-2.2 3,-0.9 1,-0.3 -1,-0.3 0.806 107.6 55.0 -65.9 -29.0 -3.2 -3.8 -4.6 18 30 A L H 3< S+ 0 0 75 -4,-1.0 -1,-0.3 -3,-0.4 -2,-0.2 0.532 101.0 61.0 -80.9 -5.9 -4.6 -6.2 -1.9 19 31 A H T << S+ 0 0 124 -3,-1.3 -1,-0.2 -4,-0.6 -2,-0.2 0.407 70.8 129.1 -98.0 -1.5 -6.9 -7.6 -4.5 20 32 A L < - 0 0 27 -3,-0.9 3,-0.1 -4,-0.2 -3,-0.0 -0.391 54.4-137.0 -58.4 115.4 -4.1 -8.9 -6.8 21 33 A P S S+ 0 0 88 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 -0.307 84.7 33.1 -69.9 157.5 -4.7 -12.7 -7.8 22 34 A N S S- 0 0 131 1,-0.1 2,-0.1 52,-0.1 -2,-0.0 0.989 96.7-143.3 59.1 58.2 -1.7 -15.2 -7.7 23 35 A L - 0 0 97 -3,-0.1 2,-0.5 -5,-0.1 -1,-0.1 -0.373 21.3-163.2 -63.4 136.1 -0.1 -13.3 -4.8 24 36 A N > - 0 0 65 1,-0.1 4,-2.5 -2,-0.1 5,-0.1 -0.976 10.1-156.1-116.3 118.8 3.7 -12.8 -4.6 25 37 A E H > S+ 0 0 126 -2,-0.5 4,-2.8 2,-0.2 5,-0.2 0.916 88.8 54.4 -69.0 -46.8 4.4 -11.7 -1.0 26 38 A E H > S+ 0 0 164 1,-0.2 4,-2.0 2,-0.2 -1,-0.2 0.896 114.5 42.8 -54.7 -42.3 7.7 -10.0 -1.6 27 39 A Q H > S+ 0 0 62 2,-0.2 4,-2.7 1,-0.2 5,-0.3 0.961 111.2 53.2 -69.4 -52.8 6.0 -7.9 -4.3 28 40 A R H X S+ 0 0 84 -4,-2.5 4,-3.9 2,-0.2 5,-0.2 0.925 112.7 45.7 -47.4 -52.9 2.9 -7.2 -2.3 29 41 A N H X S+ 0 0 73 -4,-2.8 4,-4.5 2,-0.2 5,-0.3 0.985 109.7 51.5 -55.1 -66.5 5.0 -5.9 0.6 30 42 A A H X S+ 0 0 39 -4,-2.0 4,-2.1 1,-0.3 -1,-0.2 0.868 119.0 39.5 -37.5 -49.8 7.3 -3.7 -1.4 31 43 A F H X S+ 0 0 22 -4,-2.7 4,-1.5 2,-0.2 -1,-0.3 0.929 116.5 49.4 -68.9 -46.1 4.3 -2.1 -3.0 32 44 A I H < S+ 0 0 16 -4,-3.9 4,-0.2 -5,-0.3 -2,-0.2 0.881 110.8 52.1 -60.6 -38.6 2.3 -2.1 0.3 33 45 A Q H >X S+ 0 0 91 -4,-4.5 3,-3.6 1,-0.2 4,-2.1 0.964 104.1 54.0 -62.6 -53.7 5.2 -0.5 2.0 34 46 A S H 3X S+ 0 0 59 -4,-2.1 4,-0.5 -5,-0.3 -1,-0.2 0.833 101.3 61.9 -49.9 -34.2 5.7 2.3 -0.5 35 47 A L H 3< S+ 0 0 1 -4,-1.5 21,-0.5 1,-0.2 -1,-0.3 0.632 114.8 34.2 -68.4 -12.0 2.0 3.1 0.1 36 48 A K H X4 S+ 0 0 45 -3,-3.6 3,-0.8 -4,-0.2 -2,-0.2 0.684 99.2 79.3-105.3 -38.0 3.0 3.8 3.7 37 49 A D H 3< S+ 0 0 77 -4,-2.1 -2,-0.1 1,-0.2 -3,-0.1 0.566 70.7 79.9 -60.8 -13.9 6.6 5.3 3.4 38 50 A D T 3< S- 0 0 96 -4,-0.5 2,-0.2 1,-0.1 -1,-0.2 0.900 114.2 -14.8 -62.4 -42.9 5.7 9.0 2.4 39 51 A S S < S- 0 0 35 -3,-0.8 2,-0.3 17,-0.6 -1,-0.1 -0.931 70.6-135.9-155.2 159.7 4.8 10.2 6.2 40 52 A Y - 0 0 131 -2,-0.2 2,-0.4 -3,-0.1 -36,-0.1 -0.976 16.3-178.1-131.6 131.4 4.1 8.1 9.6 41 53 A I - 0 0 57 12,-0.5 2,-2.8 -2,-0.3 3,-0.2 -0.812 24.1-152.2-145.4 119.3 1.4 8.3 12.6 42 54 A D > + 0 0 36 -2,-0.4 3,-1.9 1,-0.2 5,-0.2 -0.316 31.0 167.6 -76.1 67.7 0.8 6.4 15.8 43 55 A T T 3 S+ 0 0 58 -2,-2.8 -1,-0.2 1,-0.3 6,-0.1 0.834 72.3 47.6 -46.8 -44.0 -2.9 7.1 15.9 44 56 A N T 3 S- 0 0 98 -3,-0.2 -1,-0.3 4,-0.2 -2,-0.1 0.441 105.0-128.4 -87.2 7.4 -3.7 4.7 18.5 45 57 A N < + 0 0 141 -3,-1.9 -2,-0.1 1,-0.1 -3,-0.1 0.873 67.3 125.2 52.2 52.6 -0.9 5.8 20.8 46 58 A D S S- 0 0 89 2,-0.4 -1,-0.1 0, 0.0 3,-0.1 0.304 81.5-103.5-120.5 9.8 0.7 2.5 21.5 47 59 A G S S+ 0 0 75 1,-0.3 2,-0.3 -5,-0.2 -5,-0.0 0.504 92.7 84.1 88.7 -4.8 4.3 3.1 20.6 48 60 A A S S- 0 0 44 2,-0.0 2,-0.6 -7,-0.0 -2,-0.4 -0.920 72.6-128.6-132.3 159.0 4.0 1.2 17.3 49 61 A Y + 0 0 127 -2,-0.3 2,-0.3 -3,-0.1 -7,-0.1 -0.949 53.4 140.9-108.1 117.2 2.9 1.9 13.7 50 62 A E > - 0 0 57 -2,-0.6 3,-2.9 0, 0.0 4,-0.2 -0.948 44.3 -13.9-153.6 170.5 0.4 -0.9 12.7 51 63 A G G > S+ 0 0 50 -2,-0.3 3,-2.9 1,-0.3 4,-0.2 -0.046 125.9 12.9 39.2-119.4 -2.7 -1.9 11.0 52 64 A D G 3 S+ 0 0 93 1,-0.3 3,-0.5 2,-0.1 -1,-0.3 0.641 120.0 69.9 -63.7 -8.2 -5.0 1.1 9.9 53 65 A E G < S+ 0 0 7 -3,-2.9 -12,-0.5 1,-0.2 -1,-0.3 0.559 80.3 86.8 -82.3 -7.0 -2.1 3.3 10.7 54 66 A L S < S+ 0 0 50 -3,-2.9 -1,-0.2 -4,-0.2 -2,-0.1 0.792 71.8 69.2 -61.5 -42.0 -0.4 1.7 7.5 55 67 A S + 0 0 20 -3,-0.5 -19,-0.2 -4,-0.2 -20,-0.0 -0.258 43.7 108.7 -84.6 172.4 -1.7 4.0 4.3 56 68 A G + 0 0 8 -21,-0.5 -17,-0.6 1,-0.2 2,-0.3 0.645 48.4 107.2 125.3 66.8 -0.9 7.8 3.2 57 69 A S S S- 0 0 11 -19,-0.1 2,-4.0 -20,-0.1 -1,-0.2 -0.962 86.3 -70.3-157.2 167.8 1.4 8.2 0.0 58 70 A Q >> + 0 0 150 -2,-0.3 4,-1.1 1,-0.2 3,-1.0 -0.226 67.2 162.7 -58.1 51.7 1.4 9.2 -3.7 59 71 A S H 3> + 0 0 0 -2,-4.0 4,-3.3 1,-0.2 5,-0.2 0.697 53.9 74.4 -56.9 -25.3 -0.5 5.8 -4.2 60 72 A A H 3> S+ 0 0 47 2,-0.2 4,-2.3 1,-0.2 -1,-0.2 0.915 101.4 42.7 -56.0 -46.6 -1.8 6.6 -7.7 61 73 A N H <> S+ 0 0 114 -3,-1.0 4,-1.7 2,-0.2 -1,-0.2 0.934 116.5 46.8 -65.6 -47.8 1.7 6.0 -9.2 62 74 A L H X S+ 0 0 17 -4,-1.1 4,-3.7 2,-0.2 5,-0.3 0.912 111.5 52.6 -60.9 -43.5 2.3 2.9 -7.1 63 75 A L H X S+ 0 0 44 -4,-3.3 4,-2.8 1,-0.2 5,-0.3 0.959 109.8 46.5 -57.2 -54.4 -1.2 1.5 -7.9 64 76 A A H X S+ 0 0 45 -4,-2.3 4,-1.2 -5,-0.2 -1,-0.2 0.820 117.2 47.6 -58.4 -30.6 -0.7 1.9 -11.7 65 77 A E H X S+ 0 0 102 -4,-1.7 4,-2.0 2,-0.2 3,-0.4 0.975 111.7 45.1 -74.7 -58.7 2.7 0.3 -11.2 66 78 A A H X S+ 0 0 0 -4,-3.7 4,-2.4 1,-0.3 5,-0.2 0.869 115.1 51.1 -53.0 -38.3 1.7 -2.7 -9.0 67 79 A K H X S+ 0 0 123 -4,-2.8 4,-1.0 -5,-0.3 -1,-0.3 0.856 105.9 55.0 -68.4 -35.2 -1.2 -3.2 -11.4 68 80 A K H X S+ 0 0 157 -4,-1.2 4,-1.6 -3,-0.4 -2,-0.2 0.869 114.3 40.7 -65.8 -36.8 1.1 -3.2 -14.4 69 81 A L H >X S+ 0 0 60 -4,-2.0 4,-4.4 2,-0.2 3,-0.5 0.985 109.0 54.3 -74.6 -64.1 3.2 -5.9 -12.9 70 82 A N H 3< S+ 0 0 25 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.762 118.1 42.4 -41.7 -26.3 0.6 -8.2 -11.4 71 83 A D H >< S+ 0 0 91 -4,-1.0 3,-0.8 -5,-0.2 -1,-0.3 0.816 117.0 44.0 -90.7 -36.1 -0.7 -8.1 -15.0 72 84 A A H << S+ 0 0 71 -4,-1.6 -2,-0.2 -3,-0.5 -3,-0.2 0.779 118.0 45.6 -78.6 -27.6 2.6 -8.4 -16.7 73 85 A Q T 3< S+ 0 0 141 -4,-4.4 -1,-0.2 -5,-0.1 -3,-0.1 0.033 95.2 106.3-102.5 25.3 3.7 -11.2 -14.4 74 86 A A S < S- 0 0 45 -3,-0.8 -3,-0.1 -5,-0.2 -52,-0.1 -0.605 79.4 -88.7-100.8 162.3 0.4 -13.0 -14.7 75 87 A P 0 0 101 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.372 360.0 360.0 -69.6 152.5 -0.4 -16.4 -16.6 76 88 A K 0 0 288 -2,-0.0 0, 0.0 0, 0.0 0, 0.0 -0.261 360.0 360.0 -76.8 360.0 -1.4 -16.2 -20.4