==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=3-JAN-2010 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 01-MAR-07 2P0X . COMPND 2 MOLECULE: ABIOTIC ATP-BINDING, FOLDING OPTIMIZED PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC GENE; . AUTHOR S.S.MANSY,J.W.SZOSTAK,J.C.CHAPUT . 63 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5570.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 32 50.8 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 . 15 23.8 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 . 2 3.2 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 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 3 4.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 7 11.1 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 1 1.6 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 0 0 0 0 0 1 0 0 0 0 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 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 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 ANTIPARALLEL BRIDGES PER LADDER . 0 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 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 G 0 0 104 0, 0.0 2,-0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -89.7 -3.9 11.5 -17.9 2 2 A S - 0 0 117 1,-0.1 2,-0.1 2,-0.0 0, 0.0 -0.239 360.0-176.6 -73.6 166.4 -1.6 8.9 -16.3 3 3 A F - 0 0 173 2,-0.0 -1,-0.1 -2,-0.0 0, 0.0 -0.074 52.7 -56.6-130.7-128.0 1.8 9.7 -14.8 4 4 A R S S+ 0 0 242 -2,-0.1 -2,-0.0 2,-0.0 0, 0.0 0.364 93.4 117.4-106.9 1.2 4.6 7.7 -13.3 5 5 A V - 0 0 102 1,-0.1 -2,-0.0 0, 0.0 -3,-0.0 0.010 60.3-133.5 -60.8 174.4 2.4 6.2 -10.6 6 6 A K - 0 0 141 10,-0.0 3,-0.1 9,-0.0 -1,-0.1 -0.839 20.2-166.6-138.8 99.1 1.8 2.5 -10.4 7 7 A P - 0 0 70 0, 0.0 9,-0.2 0, 0.0 22,-0.0 -0.267 38.1 -74.3 -79.1 168.8 -1.8 1.2 -9.9 8 8 A C - 0 0 7 6,-1.3 22,-0.1 7,-1.2 8,-0.1 -0.003 34.6-165.6 -55.5 168.7 -2.9 -2.3 -8.9 9 9 A V S S+ 0 0 97 2,-0.1 -1,-0.1 -3,-0.1 21,-0.1 0.571 78.8 68.9-128.9 -32.5 -2.6 -5.1 -11.5 10 10 A V S S+ 0 0 89 1,-0.2 20,-0.1 2,-0.1 -2,-0.0 0.724 127.7 13.0 -63.4 -19.2 -4.7 -8.0 -10.0 11 11 A C S S- 0 0 33 3,-0.2 -1,-0.2 4,-0.1 -2,-0.1 0.574 78.1-166.2-125.6 -29.8 -7.7 -5.7 -10.6 12 12 A K S S+ 0 0 170 2,-0.2 -3,-0.1 1,-0.2 -2,-0.1 0.567 77.3 87.2 51.1 3.7 -6.2 -3.0 -12.9 13 13 A V S S+ 0 0 129 1,-0.0 -1,-0.2 2,-0.0 -4,-0.1 0.366 85.4 50.1-109.0 0.0 -9.4 -1.4 -12.0 14 14 A A - 0 0 29 1,-0.2 -6,-1.3 -6,-0.0 -2,-0.2 -0.974 68.1-139.6-139.5 153.6 -8.1 0.2 -8.8 15 15 A P - 0 0 87 0, 0.0 -7,-1.2 0, 0.0 -1,-0.2 0.991 62.8 -75.7 -73.4 -68.7 -5.1 2.4 -7.8 16 16 A R - 0 0 37 -9,-0.2 12,-0.3 14,-0.1 15,-0.2 -0.315 44.6 -95.3 160.2 112.5 -4.0 0.9 -4.5 17 17 A D - 0 0 30 10,-0.1 11,-2.0 -2,-0.1 2,-0.3 0.115 46.0-161.7 -34.0 151.0 -5.5 1.3 -1.0 18 18 A W E -A 27 0A 173 9,-0.2 2,-0.3 31,-0.1 9,-0.3 -0.964 13.5-170.4-141.2 157.7 -3.8 4.0 1.1 19 19 A R E -A 26 0A 132 7,-3.4 7,-3.6 -2,-0.3 2,-0.4 -0.920 25.3-113.6-141.1 165.3 -3.6 5.0 4.7 20 20 A V E -A 25 0A 94 -2,-0.3 2,-0.6 5,-0.3 5,-0.3 -0.923 22.1-169.3-111.9 125.4 -2.2 8.1 6.7 21 21 A K E > -A 24 0A 77 3,-3.7 3,-2.7 -2,-0.4 -2,-0.0 -0.860 60.2 -61.3-118.8 98.2 0.8 7.8 8.9 22 22 A N T 3 S- 0 0 134 -2,-0.6 -1,-0.1 1,-0.3 3,-0.1 0.823 120.0 -23.1 27.4 92.1 1.4 10.8 11.1 23 23 A R T 3 S+ 0 0 173 1,-0.2 -1,-0.3 30,-0.1 2,-0.3 0.299 129.6 95.4 67.4 -13.9 2.0 13.6 8.5 24 24 A H E < S-A 21 0A 53 -3,-2.7 -3,-3.7 29,-0.1 2,-0.5 -0.775 70.9-132.6-109.5 155.9 2.9 10.8 6.1 25 25 A L E -AB 20 52A 73 27,-2.1 27,-3.4 -2,-0.3 2,-0.5 -0.920 15.3-155.5-109.9 132.5 0.9 9.0 3.5 26 26 A R E -AB 19 51A 42 -7,-3.6 -7,-3.4 -2,-0.5 2,-0.2 -0.882 11.5-176.1-113.5 125.9 0.9 5.2 3.2 27 27 A I E -AB 18 50A 38 23,-3.1 23,-1.6 -2,-0.5 2,-0.3 -0.745 14.0-138.7-109.4 164.1 0.0 3.5 -0.0 28 28 A Y E - B 0 49A 43 -11,-2.0 21,-0.2 -12,-0.3 3,-0.1 -0.787 15.8-131.1-120.7 160.4 -0.2 -0.2 -0.7 29 29 A N S S+ 0 0 33 19,-1.8 2,-0.4 -2,-0.3 20,-0.1 0.629 96.1 37.6 -85.9 -14.4 0.9 -2.4 -3.6 30 30 A M S S- 0 0 7 18,-0.3 -1,-0.2 -22,-0.1 -14,-0.1 -1.000 88.3-111.6-140.3 138.0 -2.5 -4.1 -3.8 31 31 A C > - 0 0 11 -2,-0.4 4,-2.8 -15,-0.2 5,-0.2 0.007 43.2 -95.3 -57.0 171.2 -6.0 -2.7 -3.3 32 32 A K H > S+ 0 0 153 2,-0.2 4,-2.0 3,-0.2 5,-0.2 0.897 125.7 45.1 -57.1 -42.4 -8.1 -3.8 -0.3 33 33 A T H > S+ 0 0 108 2,-0.2 4,-2.7 1,-0.2 3,-0.4 0.998 119.8 36.3 -65.2 -67.0 -9.8 -6.5 -2.3 34 34 A C H > S+ 0 0 4 1,-0.2 4,-3.8 2,-0.2 8,-0.3 0.809 113.0 64.4 -56.5 -29.0 -6.7 -7.9 -4.1 35 35 A F H X S+ 0 0 88 -4,-2.8 4,-1.0 2,-0.2 -1,-0.2 0.955 107.5 38.5 -59.8 -50.5 -4.9 -7.3 -0.8 36 36 A N H >X S+ 0 0 99 -4,-2.0 4,-0.8 -3,-0.4 3,-0.5 0.906 119.5 48.7 -65.2 -40.6 -7.0 -9.8 1.0 37 37 A N H >X>S+ 0 0 76 -4,-2.7 4,-3.2 1,-0.3 3,-0.8 0.849 100.3 65.2 -66.7 -34.1 -6.9 -12.0 -2.1 38 38 A S H 3<>S+ 0 0 11 -4,-3.8 5,-3.6 1,-0.3 -1,-0.3 0.847 96.4 57.5 -57.5 -30.7 -3.1 -11.5 -2.2 39 39 A I H <<5S+ 0 0 95 -4,-1.0 -1,-0.3 -3,-0.5 -2,-0.2 0.869 116.4 35.7 -66.3 -33.6 -3.2 -13.4 1.1 40 40 A K H <<5S+ 0 0 174 -4,-0.8 -2,-0.2 -3,-0.8 -3,-0.1 0.972 137.7 17.8 -78.5 -69.8 -4.9 -16.1 -0.9 41 41 A S T <5S+ 0 0 94 -4,-3.2 -3,-0.2 -7,-0.1 3,-0.2 0.945 137.4 38.6 -68.4 -52.6 -3.2 -15.9 -4.2 42 42 A G T