==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-JUL-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 28-FEB-07 2P09 . COMPND 2 MOLECULE: A NON-BIOLOGICAL ATP BINDING PROTEIN WITH TWO MUT . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR M.SMITH,M.ROSENOW,M.WANG,J.P.ALLEN,J.W.SZOSTAK,J.C.CHAPUT . 69 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5303.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 43 62.3 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 . 11 15.9 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 . 1 1.4 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 . 5 7.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 2 2.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 22 31.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.4 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 1 0 0 0 0 1 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 1 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 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 5 A D > 0 0 125 0, 0.0 4,-1.2 0, 0.0 3,-0.3 0.000 360.0 360.0 360.0 132.5 19.6 27.5 43.2 2 6 A D H > + 0 0 102 1,-0.2 4,-1.8 2,-0.2 3,-0.2 0.854 360.0 58.7 -67.8 -35.4 19.6 26.2 39.6 3 7 A D H > S+ 0 0 66 1,-0.2 4,-2.8 2,-0.2 -1,-0.2 0.886 104.7 53.6 -58.4 -35.8 15.9 26.8 39.0 4 8 A D H > S+ 0 0 94 -3,-0.3 4,-2.7 1,-0.2 -1,-0.2 0.830 102.7 55.9 -66.6 -33.6 16.6 30.5 39.8 5 9 A K H X S+ 0 0 127 -4,-1.2 4,-1.8 -3,-0.2 -1,-0.2 0.917 111.3 44.9 -61.6 -43.5 19.4 30.6 37.2 6 10 A K H X S+ 0 0 52 -4,-1.8 4,-2.6 2,-0.2 5,-0.2 0.963 114.2 47.7 -65.0 -51.8 16.8 29.4 34.6 7 11 A T H X S+ 0 0 52 -4,-2.8 4,-2.6 1,-0.2 5,-0.2 0.933 112.3 49.6 -56.9 -45.5 14.1 31.9 35.8 8 12 A N H X S+ 0 0 101 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.886 110.9 50.3 -61.5 -38.5 16.6 34.8 35.8 9 13 A W H X S+ 0 0 152 -4,-1.8 4,-3.3 -5,-0.2 -1,-0.2 0.920 108.9 50.6 -64.4 -45.0 17.7 33.9 32.3 10 14 A L H X S+ 0 0 14 -4,-2.6 4,-2.6 2,-0.2 5,-0.2 0.901 109.7 51.6 -62.6 -38.1 14.1 33.8 31.0 11 15 A K H X S+ 0 0 135 -4,-2.6 4,-2.1 -5,-0.2 -1,-0.2 0.941 113.5 44.8 -60.1 -43.5 13.4 37.2 32.6 12 16 A R H X S+ 0 0 119 -4,-2.0 4,-2.8 -5,-0.2 5,-0.2 0.952 112.1 50.3 -64.8 -50.1 16.4 38.6 30.8 13 17 A I H X S+ 0 0 42 -4,-3.3 4,-1.0 1,-0.2 -2,-0.2 0.924 113.9 46.4 -55.6 -43.8 15.7 36.9 27.5 14 18 A Y H < S+ 0 0 66 -4,-2.6 13,-0.4 -5,-0.2 -1,-0.2 0.900 115.9 46.0 -65.3 -39.8 12.1 38.3 27.6 15 19 A R H < S+ 0 0 168 -4,-2.1 -2,-0.2 -5,-0.2 -1,-0.2 0.910 110.9 48.2 -70.5 -44.3 13.3 41.8 28.6 16 20 A V H < S+ 0 0 67 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.593 105.6 55.4 -85.4 -11.4 16.1 42.3 26.1 17 21 A R S < S- 0 0 172 -4,-1.0 10,-0.3 -5,-0.2 -1,-0.2 -0.879 73.0-167.7-125.2 99.0 14.5 41.3 22.8 18 22 A P - 0 0 44 0, 0.0 7,-0.1 0, 0.0 -3,-0.0 -0.076 47.5 -44.3 -74.0 175.4 11.3 43.2 22.1 19 23 A C > - 0 0 1 6,-3.6 4,-1.8 1,-0.2 22,-0.2 -0.151 51.2-135.3 -39.9 130.0 8.6 42.4 19.4 20 24 A V T 4 S+ 0 0 34 20,-2.4 -1,-0.2 2,-0.2 21,-0.1 0.661 100.0 45.7 -67.7 -17.7 10.4 41.6 16.1 21 25 A K T 4 S+ 0 0 87 19,-0.2 -1,-0.2 36,-0.1 20,-0.1 0.921 125.2 22.1 -93.7 -57.8 8.0 43.8 14.2 22 26 A C T 4 S- 0 0 50 3,-0.1 -2,-0.2 1,-0.0 19,-0.1 0.650 87.3-145.6 -90.1 -14.8 7.6 47.1 16.1 23 27 A K S < S+ 0 0 141 -4,-1.8 -3,-0.1 1,-0.2 -1,-0.0 0.529 82.4 66.0 70.1 8.5 11.0 46.7 17.9 24 28 A V S S+ 0 0 125 1,-0.1 -1,-0.2 2,-0.1 -4,-0.1 0.680 78.2 70.3-124.7 -55.5 9.6 48.4 21.0 25 29 A A S S- 0 0 30 -7,-0.1 -6,-3.6 1,-0.1 -2,-0.1 -0.379 84.1-104.8 -73.4 152.1 6.8 46.5 22.8 26 30 A P - 0 0 80 0, 0.0 2,-0.1 0, 0.0 -1,-0.1 -0.309 45.4 -96.8 -69.0 157.1 7.5 43.2 24.7 27 31 A R - 0 0 30 -13,-0.4 15,-0.3 -10,-0.3 13,-0.1 -0.390 30.3-110.3 -73.3 152.2 6.4 40.0 23.0 28 32 A D + 0 0 48 13,-2.4 11,-2.1 -2,-0.1 2,-0.3 -0.385 45.9 170.3 -70.4 162.5 3.3 38.1 23.6 29 33 A W E -A 38 0A 124 9,-0.2 2,-0.3 31,-0.1 9,-0.2 -0.968 18.1-163.5-161.2 166.9 3.8 34.7 25.4 30 34 A K E -A 37 0A 83 7,-2.0 7,-3.0 -2,-0.3 2,-0.5 -0.978 30.0-106.6-152.7 163.7 1.9 31.9 27.1 31 35 A V E -A 36 0A 85 -2,-0.3 2,-0.5 5,-0.2 5,-0.2 -0.814 29.9-172.9 -92.7 132.4 2.6 29.0 29.5 32 36 A K E > -A 35 0A 83 3,-3.4 3,-2.3 -2,-0.5 2,-0.3 -0.884 58.1 -70.2-131.3 86.5 2.5 25.7 27.6 33 37 A N T 3 S- 0 0 102 -2,-0.5 -1,-0.1 1,-0.3 0, 0.0 -0.379 118.6 -10.1 60.7-112.7 2.8 22.9 30.3 34 38 A K T 3 S+ 0 0 124 -2,-0.3 31,-2.8 -3,-0.1 32,-0.3 0.298 126.8 85.9 -95.7 11.7 6.3 23.1 31.7 35 39 A H E < -AB 32 64A 63 -3,-2.3 -3,-3.4 29,-0.2 2,-0.6 -0.850 68.2-140.6-115.6 147.9 7.4 25.5 28.9 36 40 A L E -AB 31 63A 23 27,-2.8 27,-2.4 -2,-0.3 2,-0.7 -0.942 20.2-153.9 -99.1 121.2 7.2 29.3 28.4 37 41 A R E -AB 30 62A 36 -7,-3.0 -7,-2.0 -2,-0.6 2,-0.7 -0.866 6.8-165.7 -96.4 116.9 6.3 30.1 24.8 38 42 A I E -AB 29 61A 6 23,-3.0 23,-2.1 -2,-0.7 -9,-0.2 -0.922 13.0-147.8-101.8 111.9 7.6 33.5 23.8 39 43 A Y E - B 0 60A 60 -11,-2.1 21,-0.3 -2,-0.7 19,-0.1 -0.385 19.2-118.3 -75.0 161.7 6.0 34.5 20.5 40 44 A N S S+ 0 0 35 19,-2.6 -20,-2.4 17,-0.2 2,-0.3 0.827 90.3 40.7 -73.8 -27.1 7.9 36.6 18.1 41 45 A M S S- 0 0 6 18,-0.3 -13,-2.4 -22,-0.2 -2,-0.1 -0.786 83.8-107.2-118.4 159.1 5.6 39.7 18.1 42 46 A C > - 0 0 9 -15,-0.3 4,-2.2 -2,-0.3 5,-0.2 -0.239 47.2-101.4 -67.0 169.5 3.6 41.7 20.7 43 47 A K H > S+ 0 0 104 2,-0.2 4,-3.2 1,-0.2 5,-0.3 0.920 120.5 54.6 -66.4 -39.1 -0.2 41.1 20.5 44 48 A T H > S+ 0 0 114 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.940 112.4 42.9 -61.6 -46.8 -0.9 44.3 18.6 45 49 A C H > S+ 0 0 17 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.898 114.3 51.4 -69.6 -38.3 1.6 43.5 15.8 46 50 A F H X S+ 0 0 73 -4,-2.2 4,-1.6 2,-0.2 -2,-0.2 0.962 111.5 45.9 -61.9 -49.8 0.5 39.9 15.6 47 51 A N H X S+ 0 0 81 -4,-3.2 4,-1.8 1,-0.2 3,-0.3 0.929 113.8 50.0 -58.1 -41.8 -3.2 40.9 15.3 48 52 A N H X S+ 0 0 72 -4,-2.3 4,-2.5 -5,-0.3 5,-0.2 0.884 103.6 59.3 -63.7 -38.7 -2.2 43.5 12.7 49 53 A S H X>S+ 0 0 7 -4,-2.4 5,-2.2 1,-0.2 4,-1.0 0.859 105.5 49.7 -60.4 -33.9 -0.2 40.8 10.8 50 54 A I H <5S+ 0 0 95 -4,-1.6 3,-0.5 -3,-0.3 -1,-0.2 0.944 111.1 49.3 -67.8 -45.1 -3.4 38.8 10.3 51 55 A D H <5S+ 0 0 135 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.841 116.1 41.7 -59.5 -40.1 -5.2 41.9 9.1 52 56 A I H <5S- 0 0 95 -4,-2.5 -1,-0.2 2,-0.1 -2,-0.2 0.568 111.2-118.6 -89.3 -11.0 -2.5 42.8 6.5 53 57 A G T <5 + 0 0 70 -4,-1.0 2,-0.6 -3,-0.5 -3,-0.2 0.774 64.7 137.8 81.6 31.1 -1.9 39.1 5.4 54 58 A D < + 0 0 51 -5,-2.2 -1,-0.2 -6,-0.2 3,-0.2 -0.935 24.4 169.9-115.3 117.6 1.8 38.8 6.4 55 59 A D > + 0 0 118 -2,-0.6 3,-1.4 1,-0.1 -1,-0.1 0.303 50.6 108.4 -98.2 8.8 3.0 35.6 8.1 56 60 A T T 3 S+ 0 0 89 1,-0.3 -1,-0.1 -7,-0.1 -2,-0.0 0.866 85.3 36.8 -54.1 -45.0 6.7 36.6 7.8 57 61 A Y T 3 S+ 0 0 93 -3,-0.2 -1,-0.3 -11,-0.0 -17,-0.2 0.367 86.7 121.9 -95.3 3.6 7.0 37.2 11.6 58 62 A H < + 0 0 69 -3,-1.4 2,-0.3 -18,-0.1 -3,-0.1 -0.397 42.8 81.4 -62.8 140.7 4.8 34.4 12.9 59 63 A G - 0 0 33 -2,-0.1 -19,-2.6 -18,-0.1 -18,-0.3 -0.845 49.5-145.6 150.5-178.9 6.6 32.0 15.2 60 64 A H E -B 39 0A 80 -21,-0.3 2,-0.4 -2,-0.3 -21,-0.2 -0.971 12.9-128.7-166.5 168.4 7.7 31.5 18.8 61 65 A V E -B 38 0A 71 -23,-2.1 -23,-3.0 -2,-0.3 2,-0.4 -0.998 21.9-145.0-133.2 128.6 10.5 29.9 20.9 62 66 A D E -B 37 0A 62 -2,-0.4 2,-0.4 -25,-0.2 -25,-0.2 -0.786 12.9-164.1 -98.2 139.2 9.6 27.6 23.8 63 67 A W E -B 36 0A 83 -27,-2.4 -27,-2.8 -2,-0.4 2,-0.3 -0.978 24.0-122.2-126.3 129.2 11.7 27.6 26.9 64 68 A L E -B 35 0A 45 -2,-0.4 -29,-0.2 -29,-0.2 5,-0.0 -0.571 21.9-148.8 -69.5 130.8 11.8 24.9 29.6 65 69 A M S S+ 0 0 45 -31,-2.8 2,-0.2 -2,-0.3 -1,-0.1 0.625 72.7 62.9 -81.6 -8.5 10.8 26.8 32.8 66 70 A Y S S- 0 0 113 -32,-0.3 -63,-0.1 -60,-0.1 -2,-0.1 -0.718 79.7-126.8-114.0 159.4 12.9 24.6 35.2 67 71 A A S S+ 0 0 44 -2,-0.2 2,-0.6 1,-0.1 -1,-0.1 0.759 94.1 59.8 -77.2 -26.3 16.6 23.9 35.4 68 72 A D 0 0 139 1,-0.1 -1,-0.1 0, 0.0 -2,-0.1 -0.922 360.0 360.0-114.6 122.8 16.2 20.1 35.3 69 73 A S 0 0 142 -2,-0.6 -1,-0.1 -5,-0.0 -2,-0.0 0.630 360.0 360.0 -72.3 360.0 14.6 18.3 32.3