==== 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 2P05 . COMPND 2 MOLECULE: A NON-BIOLOGICAL ATP BINDING PROTEIN 1819; . SOURCE 2 ORGANISM_SCIENTIFIC: UNIDENTIFIED; . AUTHOR M.SMITH,M.ROSENOW,M.WANG,J.P.ALLEN,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) . 4936.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 42 66.7 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 . 13 20.6 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 1.6 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 9.5 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 . 18 28.6 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 0 1 1 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 . 1 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 9 A K > 0 0 180 0, 0.0 4,-1.1 0, 0.0 3,-0.5 0.000 360.0 360.0 360.0 -26.7 18.6 30.9 38.2 2 10 A K H >> + 0 0 75 61,-0.3 4,-2.4 1,-0.2 3,-1.0 0.947 360.0 53.3 -55.5 -45.1 17.0 29.3 35.1 3 11 A T H 3> S+ 0 0 102 1,-0.3 4,-1.5 2,-0.2 -1,-0.2 0.791 106.4 51.2 -59.8 -31.0 13.9 31.4 35.8 4 12 A N H 3> S+ 0 0 83 -3,-0.5 4,-1.2 2,-0.2 -1,-0.3 0.703 109.4 51.6 -79.9 -20.0 15.9 34.6 35.9 5 13 A W H - 0 0 2 6,-2.9 4,-1.7 1,-0.1 22,-0.2 -0.401 43.4-138.5 -57.4 135.4 8.7 42.0 18.7 16 24 A V T 4 S+ 0 0 38 20,-1.9 -1,-0.1 2,-0.2 21,-0.1 0.779 100.1 44.7 -67.3 -27.5 10.4 41.1 15.4 17 25 A K T 4 S+ 0 0 88 19,-0.2 -1,-0.1 1,-0.1 20,-0.1 0.946 127.7 20.6 -84.6 -52.5 7.8 43.1 13.5 18 26 A C T 4 S- 0 0 49 3,-0.1 -2,-0.2 1,-0.1 -1,-0.1 0.602 82.4-148.0 -99.7 -10.9 7.5 46.3 15.4 19 27 A K S < S+ 0 0 154 -4,-1.7 -3,-0.1 1,-0.2 -1,-0.1 0.462 81.8 68.4 65.8 1.3 10.8 46.2 17.3 20 28 A V S S+ 0 0 127 2,-0.1 -1,-0.2 -6,-0.0 -4,-0.0 0.789 80.6 63.6-113.0 -65.6 9.3 48.0 20.3 21 29 A A S S- 0 0 32 -7,-0.1 -6,-2.9 1,-0.1 17,-0.2 -0.205 86.0-104.0 -65.3 151.7 6.6 45.9 22.3 22 30 A P B -A 14 0A 78 0, 0.0 -1,-0.1 0, 0.0 -11,-0.1 -0.363 44.9 -94.3 -70.3 163.4 7.5 42.6 24.1 23 31 A R - 0 0 21 -10,-0.6 15,-0.3 -13,-0.3 2,-0.2 -0.194 35.1-109.6 -76.7 164.3 6.5 39.3 22.4 24 32 A N + 0 0 51 13,-1.3 11,-1.8 14,-0.2 2,-0.3 -0.572 41.4 178.2 -89.3 166.3 3.4 37.3 23.2 25 33 A W E -B 34 0B 120 9,-0.2 2,-0.3 -2,-0.2 9,-0.2 -0.945 16.4-158.0-156.8 162.8 3.8 34.1 25.1 26 34 A K E -B 33 0B 96 7,-1.6 7,-2.1 -2,-0.3 2,-1.0 -0.979 21.9-128.9-147.1 147.2 1.7 31.3 26.5 27 35 A V E -B 32 0B 77 -2,-0.3 2,-0.6 5,-0.2 5,-0.2 -0.844 32.6-177.9 -96.2 99.2 2.2 28.7 29.3 28 36 A K E > -B 31 0B 99 3,-1.3 3,-3.2 -2,-1.0 2,-0.5 -0.888 59.9 -47.9 -93.1 118.3 1.3 25.5 27.5 29 37 A N T 3 S- 0 0 139 -2,-0.6 -2,-0.0 1,-0.3 3,-0.0 -0.283 119.4 -29.1 71.8-111.1 1.6 22.6 29.8 30 38 A K T 3 S+ 0 0 128 -2,-0.5 31,-1.9 2,-0.0 2,-0.4 -0.066 122.2 91.0-133.4 27.3 5.0 22.9 31.6 31 39 A H E < -BC 28 60B 83 -3,-3.2 -3,-1.3 29,-0.2 2,-0.6 -0.920 67.1-140.0-119.1 147.0 6.6 24.7 28.7 32 40 A L E -BC 27 59B 23 27,-4.4 27,-3.0 -2,-0.4 2,-0.5 -0.966 16.4-160.7-107.3 122.8 6.9 28.4 28.0 33 41 A R E -BC 26 58B 49 -7,-2.1 -7,-1.6 -2,-0.6 2,-0.7 -0.904 1.8-161.6 -98.8 119.1 6.4 29.3 24.4 34 42 A I E -BC 25 57B 0 23,-2.4 23,-2.0 -2,-0.5 -9,-0.2 -0.911 14.6-149.7-102.8 114.5 7.7 32.7 23.3 35 43 A Y E - C 0 56B 49 -11,-1.8 21,-0.3 -2,-0.7 19,-0.1 -0.355 20.6-116.2 -76.0 162.6 6.0 33.7 20.0 36 44 A N S S+ 0 0 37 19,-1.8 -20,-1.9 17,-0.2 2,-0.3 0.744 89.1 41.2 -68.9 -28.9 7.9 36.0 17.5 37 45 A M S S- 0 0 7 18,-0.3 -13,-1.3 -22,-0.2 -2,-0.1 -0.897 82.2-104.3-127.2 153.8 5.5 38.9 17.7 38 46 A C > - 0 0 6 -2,-0.3 4,-1.2 -15,-0.3 -14,-0.2 0.002 47.2-104.5 -54.3 171.2 3.4 41.0 20.1 39 47 A K H > S+ 0 0 114 2,-0.2 4,-2.3 1,-0.1 5,-0.2 0.852 119.7 53.4 -70.4 -31.2 -0.4 40.2 19.9 40 48 A T H > S+ 0 0 108 1,-0.2 4,-1.8 2,-0.2 -1,-0.1 0.919 110.6 44.8 -77.4 -37.7 -1.1 43.4 18.0 41 49 A C H > S+ 0 0 19 2,-0.2 4,-2.1 1,-0.2 -1,-0.2 0.799 111.3 54.5 -71.9 -29.7 1.4 42.7 15.2 42 50 A F H X S+ 0 0 73 -4,-1.2 4,-1.6 2,-0.2 -2,-0.2 0.969 108.8 46.5 -68.7 -53.5 0.3 39.1 15.0 43 51 A N H X S+ 0 0 72 -4,-2.3 4,-2.0 1,-0.2 -2,-0.2 0.871 112.5 52.0 -50.4 -42.2 -3.3 40.0 14.4 44 52 A N H X S+ 0 0 84 -4,-1.8 4,-2.4 1,-0.2 5,-0.3 0.932 104.3 57.1 -59.7 -43.5 -2.1 42.6 11.8 45 53 A S H X>S+ 0 0 8 -4,-2.1 5,-1.2 1,-0.2 4,-0.9 0.863 106.5 49.7 -57.1 -35.5 -0.1 39.9 10.1 46 54 A I H <5S+ 0 0 95 -4,-1.6 3,-0.4 1,-0.2 -1,-0.2 0.951 112.4 46.4 -70.6 -44.0 -3.3 37.9 9.7 47 55 A D H <5S+ 0 0 138 -4,-2.0 -2,-0.2 1,-0.2 -1,-0.2 0.777 115.4 44.3 -64.7 -35.5 -5.2 40.9 8.2 48 56 A I H <5S- 0 0 93 -4,-2.4 -1,-0.2 2,-0.2 -2,-0.2 0.553 111.3-117.1 -90.1 -11.3 -2.5 42.0 5.7 49 57 A G T <5 + 0 0 67 -4,-0.9 2,-0.5 -3,-0.4 -3,-0.2 0.621 68.4 131.0 92.6 14.2 -1.8 38.4 4.6 50 58 A D < + 0 0 51 -5,-1.2 -1,-0.3 -6,-0.2 -2,-0.2 -0.882 21.5 164.9-107.0 131.2 1.8 38.1 5.7 51 59 A D > + 0 0 108 -2,-0.5 3,-0.9 -3,-0.1 -1,-0.1 0.110 43.4 113.3-121.7 20.3 3.0 35.1 7.7 52 60 A T T 3 S+ 0 0 100 1,-0.2 -1,-0.1 -7,-0.1 -2,-0.0 0.790 83.9 44.0 -63.1 -23.9 6.7 35.6 7.2 53 61 A Y T 3 S+ 0 0 98 -3,-0.1 -1,-0.2 -11,-0.1 -17,-0.2 0.435 81.2 119.9-105.9 -1.1 7.1 36.3 10.9 54 62 A H < + 0 0 75 -3,-0.9 2,-0.2 -18,-0.1 -3,-0.1 -0.265 43.4 87.3 -51.9 150.9 4.9 33.6 12.4 55 63 A G - 0 0 32 -18,-0.1 -19,-1.8 2,-0.0 -18,-0.3 -0.816 44.2-160.6 141.6-177.1 6.8 31.2 14.7 56 64 A H E -C 35 0B 86 -21,-0.3 2,-0.3 -2,-0.2 -21,-0.3 -0.944 14.7-123.6-179.2 164.4 7.9 30.7 18.4 57 65 A D E -C 34 0B 48 -23,-2.0 -23,-2.4 -2,-0.3 2,-0.4 -0.931 20.1-133.2-124.5 159.2 10.4 28.9 20.6 58 66 A D E -C 33 0B 77 -2,-0.3 2,-0.4 -25,-0.2 -25,-0.2 -0.923 17.9-178.7-112.9 137.5 9.8 26.6 23.6 59 67 A W E -C 32 0B 78 -27,-3.0 -27,-4.4 -2,-0.4 2,-0.2 -0.998 21.3-135.3-129.2 133.6 11.5 26.7 26.9 60 68 A L E -C 31 0B 88 -2,-0.4 2,-0.4 -29,-0.3 -29,-0.2 -0.631 11.7-133.6 -89.0 151.4 10.8 24.2 29.7 61 69 A M + 0 0 73 -31,-1.9 2,-0.3 -2,-0.2 -30,-0.1 -0.329 66.9 87.2-106.1 54.5 10.3 25.4 33.3 62 70 A Y 0 0 155 -2,-0.4 -2,-0.1 -60,-0.0 -32,-0.0 -0.928 360.0 360.0-136.6 163.2 12.4 23.0 35.6 63 71 A A 0 0 138 -2,-0.3 -61,-0.3 -61,-0.0 -60,-0.1 -0.472 360.0 360.0 76.5 360.0 16.0 22.8 36.8