==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=19-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 13-JUN-08 3DGN . COMPND 2 MOLECULE: ATP BINDING PROTEIN-DX; . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR C.R.SIMMONS,J.P.ALLEN,J.C.CHAPUT . 69 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5267.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 45 65.2 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 . 6 8.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 5.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 21 30.4 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 1 0 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 0 129 0, 0.0 3,-1.6 0, 0.0 4,-0.6 0.000 360.0 360.0 360.0 124.6 14.0 -29.8 6.9 2 6 A D H >> + 0 0 101 1,-0.3 4,-1.8 2,-0.2 3,-0.9 0.822 360.0 63.6 -54.3 -38.7 12.8 -29.5 3.4 3 7 A D H 3> S+ 0 0 60 1,-0.3 4,-2.4 2,-0.2 -1,-0.3 0.672 98.6 58.1 -58.8 -13.6 15.4 -26.8 2.5 4 8 A D H <> S+ 0 0 89 -3,-1.6 4,-1.8 2,-0.2 -1,-0.3 0.745 99.0 55.7 -94.5 -22.3 18.0 -29.4 3.2 5 9 A K H - 0 0 0 6,-3.3 4,-1.1 1,-0.1 22,-0.2 0.032 51.9-132.7 -22.7 119.7 32.2 -28.4 -17.1 20 24 A V T 4 S+ 0 0 41 20,-2.9 21,-0.1 -3,-0.1 -1,-0.1 0.844 101.0 42.2 -49.3 -30.0 30.4 -29.4 -20.4 21 25 A K T 4 S+ 0 0 90 19,-0.2 -1,-0.1 1,-0.1 20,-0.1 0.987 128.7 19.2 -90.6 -67.7 33.7 -28.6 -22.3 22 26 A C T 4 S- 0 0 51 3,-0.1 -2,-0.1 1,-0.0 -1,-0.1 0.754 87.6-151.5 -69.9 -26.7 36.7 -29.8 -20.4 23 27 A K S < S+ 0 0 140 -4,-1.1 -3,-0.1 2,-0.1 -1,-0.0 0.619 79.4 66.1 59.7 21.6 34.5 -32.3 -18.5 24 28 A V S S+ 0 0 125 2,-0.1 -1,-0.1 -7,-0.1 -5,-0.1 0.539 81.3 72.3-130.2 -53.4 36.8 -32.3 -15.4 25 29 A A S S- 0 0 32 -7,-0.1 -6,-3.3 1,-0.1 -2,-0.1 -0.273 86.3-118.3 -66.6 152.4 36.7 -28.8 -13.9 26 30 A P - 0 0 72 0, 0.0 17,-0.3 0, 0.0 2,-0.1 -0.395 39.5 -77.4 -88.5-178.2 33.5 -28.1 -12.3 27 31 A R - 0 0 31 -13,-0.3 15,-0.3 -10,-0.3 2,-0.1 -0.389 30.0-122.2 -83.8 149.0 31.1 -25.3 -13.4 28 32 A D + 0 0 46 13,-2.6 11,-1.9 -2,-0.1 2,-0.3 -0.482 42.5 171.1 -70.9 154.9 31.1 -21.5 -12.9 29 33 A W E -A 38 0A 129 9,-0.2 2,-0.3 -2,-0.1 9,-0.2 -0.911 19.6-159.4-154.3 168.0 27.9 -20.4 -11.1 30 34 A K E -A 37 0A 90 7,-1.9 7,-2.7 -2,-0.3 2,-0.5 -0.964 22.8-117.5-154.1 156.1 26.5 -17.3 -9.5 31 35 A V E -A 36 0A 81 -2,-0.3 2,-0.4 5,-0.2 5,-0.2 -0.831 26.0-177.1 -93.5 125.8 23.8 -16.5 -6.9 32 36 A K E > -A 35 0A 77 3,-3.1 3,-2.5 -2,-0.5 2,-1.1 -0.853 54.1 -77.7-128.5 98.8 20.8 -14.4 -8.2 33 37 A N T 3 S+ 0 0 141 -2,-0.4 -2,-0.0 1,-0.3 3,-0.0 -0.247 119.1 1.2 42.1 -83.9 18.3 -13.7 -5.4 34 38 A K T 3 S+ 0 0 121 -2,-1.1 31,-2.7 30,-0.0 2,-0.3 0.661 124.6 70.7-101.5 -6.3 16.3 -16.8 -5.0 35 39 A H E < -AB 32 64A 60 -3,-2.5 -3,-3.1 29,-0.2 2,-0.6 -0.751 64.4-141.8-114.8 144.3 18.2 -18.9 -7.6 36 40 A L E -AB 31 63A 25 27,-2.8 27,-2.3 -2,-0.3 2,-0.7 -0.963 21.2-153.7 -98.2 123.1 21.5 -20.6 -8.1 37 41 A R E -AB 30 62A 45 -7,-2.7 -7,-1.9 -2,-0.6 2,-0.6 -0.888 6.6-165.4 -98.5 110.3 22.5 -20.2 -11.7 38 42 A I E -AB 29 61A 7 23,-3.0 23,-2.9 -2,-0.7 -9,-0.2 -0.914 14.1-146.5 -95.7 111.9 25.0 -23.0 -12.7 39 43 A Y E - B 0 60A 62 -11,-1.9 21,-0.3 -2,-0.6 19,-0.1 -0.481 19.6-119.5 -72.1 148.6 26.7 -22.0 -16.1 40 44 A N S S+ 0 0 33 19,-2.8 -20,-2.9 17,-0.2 2,-0.2 0.823 90.2 51.8 -57.5 -31.3 27.5 -24.9 -18.5 41 45 A M S S- 0 0 5 18,-0.4 -13,-2.6 -22,-0.2 -2,-0.2 -0.662 81.5-114.0-109.8 158.3 31.3 -24.2 -18.4 42 46 A C > - 0 0 7 -15,-0.3 4,-2.1 -2,-0.2 5,-0.2 -0.339 46.3-101.6 -75.4 171.4 34.1 -23.7 -15.9 43 47 A K H > S+ 0 0 100 -17,-0.3 4,-2.6 1,-0.2 5,-0.3 0.975 118.6 51.2 -60.4 -49.3 35.5 -20.2 -16.0 44 48 A T H > S+ 0 0 109 1,-0.2 4,-1.9 2,-0.2 -1,-0.2 0.929 113.7 42.8 -56.7 -52.8 38.7 -21.1 -18.0 45 49 A C H > S+ 0 0 17 1,-0.2 4,-2.9 2,-0.2 -1,-0.2 0.891 112.0 55.5 -64.9 -39.3 36.8 -22.9 -20.8 46 50 A F H X S+ 0 0 70 -4,-2.1 4,-1.1 1,-0.2 -1,-0.2 0.952 109.5 44.8 -53.9 -53.9 34.1 -20.2 -20.9 47 51 A N H X S+ 0 0 78 -4,-2.6 4,-2.0 1,-0.2 -1,-0.2 0.809 113.6 53.2 -55.4 -34.6 36.8 -17.4 -21.5 48 52 A N H X S+ 0 0 75 -4,-1.9 4,-2.6 -5,-0.3 5,-0.3 0.919 101.3 57.0 -74.2 -43.4 38.4 -19.6 -24.1 49 53 A S H <>S+ 0 0 7 -4,-2.9 5,-1.1 1,-0.2 4,-0.2 0.779 105.2 53.0 -56.7 -25.7 35.3 -20.2 -26.0 50 54 A I H ><5S+ 0 0 100 -4,-1.1 3,-1.6 3,-0.2 -2,-0.2 0.964 111.1 47.0 -71.1 -50.8 35.1 -16.4 -26.3 51 55 A D H 3<5S+ 0 0 129 -4,-2.0 -2,-0.2 1,-0.3 -1,-0.1 0.820 116.9 41.0 -56.8 -35.3 38.6 -16.4 -27.7 52 56 A I T 3<5S- 0 0 99 -4,-2.6 -1,-0.3 2,-0.1 -2,-0.2 0.447 110.5-123.7 -92.0 0.1 38.1 -19.2 -30.1 53 57 A G T < 5 + 0 0 63 -3,-1.6 2,-0.6 -5,-0.3 -3,-0.2 0.727 61.7 141.2 58.8 26.5 34.6 -17.8 -31.0 54 58 A D < + 0 0 51 -5,-1.1 -1,-0.2 -6,-0.2 3,-0.1 -0.825 19.7 169.2 -92.2 126.8 32.7 -21.0 -30.2 55 59 A D + 0 0 108 -2,-0.6 3,-0.3 1,-0.1 -1,-0.1 0.359 44.8 107.2-122.0 18.9 29.5 -20.4 -28.5 56 60 A T S S+ 0 0 89 1,-0.2 -1,-0.1 -7,-0.1 -2,-0.0 0.824 85.0 44.6 -46.1 -46.9 27.9 -23.8 -28.7 57 61 A Y S S+ 0 0 86 -3,-0.1 -17,-0.2 -11,-0.1 -1,-0.2 0.691 82.0 120.7 -87.2 -9.8 28.4 -24.4 -24.9 58 62 A H + 0 0 61 -3,-0.3 2,-0.2 -4,-0.1 -3,-0.0 -0.058 45.2 81.6 -43.0 139.3 27.2 -21.0 -23.7 59 63 A G - 0 0 35 -18,-0.0 -19,-2.8 2,-0.0 -18,-0.4 -0.754 51.3-142.7 141.5 172.0 24.3 -21.3 -21.4 60 64 A H E -B 39 0A 79 -21,-0.3 2,-0.4 -2,-0.2 -21,-0.3 -0.977 12.5-129.7-156.4 161.8 23.2 -22.0 -17.8 61 65 A V E -B 38 0A 63 -23,-2.9 -23,-3.0 -2,-0.3 2,-0.4 -0.993 21.1-148.4-113.1 128.1 20.6 -23.7 -15.7 62 66 A D E -B 37 0A 59 -2,-0.4 2,-0.4 -25,-0.3 -25,-0.2 -0.833 13.2-166.2 -89.9 144.9 18.9 -21.8 -12.8 63 67 A W E -B 36 0A 78 -27,-2.3 -27,-2.8 -2,-0.4 2,-0.3 -0.976 25.5-117.7-130.5 128.9 17.8 -23.7 -9.7 64 68 A L E -B 35 0A 43 -2,-0.4 -29,-0.2 -29,-0.2 5,-0.0 -0.607 22.8-148.3 -76.2 134.6 15.5 -22.4 -7.0 65 69 A M S S+ 0 0 53 -31,-2.7 2,-0.2 -2,-0.3 -1,-0.1 0.607 70.9 56.3 -79.4 -12.2 17.5 -22.4 -3.9 66 70 A Y S S- 0 0 104 -32,-0.2 -63,-0.1 2,-0.1 -2,-0.0 -0.723 78.8-122.7-128.1 153.5 14.7 -23.2 -1.3 67 71 A A S S+ 0 0 47 -2,-0.2 2,-0.5 1,-0.1 -1,-0.1 0.817 93.1 59.3 -74.6 -30.2 12.1 -26.0 -1.0 68 72 A D 0 0 131 1,-0.2 -2,-0.1 -3,-0.0 -1,-0.1 -0.866 360.0 360.0-111.0 136.4 9.2 -23.7 -1.1 69 73 A S 0 0 144 -2,-0.5 -1,-0.2 -5,-0.0 -2,-0.0 0.642 360.0 360.0 -90.6 360.0 8.0 -21.2 -3.6