==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=1-FEB-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 01-OCT-12 2LZE . COMPND 2 MOLECULE: A PRIMORDIAL CATALYTIC FOLD GENERATED BY IN VITRO . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR F.CHAO,A.MORELLI,J.HAUGNER,L.CHURCHFIELD,L.HAGMANN,L.SHI,L.M . 87 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 9111.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 15 17.2 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 . 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 . 1 1.1 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 3.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 6 6.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 5 5.7 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 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 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 1 A M 0 0 233 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 -28.6 75.7 -20.5 34.0 2 2 A G + 0 0 70 1,-0.0 0, 0.0 3,-0.0 0, 0.0 0.606 360.0 128.6 76.2 12.2 75.3 -21.3 30.3 3 3 A A + 0 0 74 2,-0.0 -1,-0.0 0, 0.0 0, 0.0 0.917 45.3 83.7 -67.7 -45.0 71.9 -19.7 30.4 4 4 A P + 0 0 113 0, 0.0 3,-0.0 0, 0.0 5,-0.0 -0.282 57.6 177.7 -61.4 148.2 72.5 -17.3 27.4 5 5 A V - 0 0 100 2,-0.4 -2,-0.0 1,-0.1 -3,-0.0 -0.957 43.8-105.2-145.6 157.2 71.9 -18.8 23.9 6 6 A P S S+ 0 0 139 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.882 103.2 76.8 -52.6 -40.0 72.0 -17.4 20.2 7 7 A Y S S- 0 0 195 1,-0.1 -2,-0.4 -3,-0.0 0, 0.0 -0.297 95.5-103.3 -67.0 156.3 68.2 -17.4 20.1 8 8 A P - 0 0 82 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 -0.051 46.7 -77.7 -72.7-177.9 66.4 -14.5 22.1 9 9 A D > - 0 0 115 1,-0.1 3,-0.5 4,-0.0 0, 0.0 -0.305 44.5-102.8 -76.0 164.9 64.7 -14.8 25.5 10 10 A P T 3 S+ 0 0 122 0, 0.0 -1,-0.1 0, 0.0 0, 0.0 0.803 123.4 57.9 -57.3 -29.7 61.2 -16.5 25.9 11 11 A L T 3 S+ 0 0 146 2,-0.0 0, 0.0 1,-0.0 0, 0.0 0.905 73.6 170.1 -65.9 -44.2 59.8 -12.9 26.3 12 12 A E < - 0 0 128 -3,-0.5 -1,-0.0 1,-0.1 0, 0.0 0.819 30.1-142.1 29.1 68.5 61.1 -11.8 22.8 13 13 A P - 0 0 104 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 -0.242 7.9-135.0 -56.9 142.3 59.2 -8.4 22.8 14 14 A R S S+ 0 0 246 2,-0.0 -2,-0.1 7,-0.0 0, 0.0 0.883 87.0 75.5 -64.9 -38.3 57.8 -7.3 19.4 15 15 A G + 0 0 46 3,-0.0 2,-0.3 6,-0.0 5,-0.1 -0.233 62.3 173.0 -70.8 163.5 59.1 -3.8 20.0 16 16 A G - 0 0 31 3,-0.8 5,-0.2 1,-0.1 3,-0.1 -0.957 43.8-125.4-168.4 152.3 62.8 -2.9 19.7 17 17 A K S S+ 0 0 122 -2,-0.3 -1,-0.1 1,-0.2 3,-0.0 0.934 113.6 57.3 -67.0 -45.4 65.1 0.0 19.7 18 18 A H S S+ 0 0 20 1,-0.2 2,-0.6 9,-0.1 10,-0.3 0.781 110.3 47.1 -54.0 -33.4 66.5 -1.1 16.4 19 19 A I S S- 0 0 70 8,-0.1 -3,-0.8 -3,-0.1 2,-0.4 -0.935 84.9-139.1-116.5 108.9 62.9 -0.9 14.9 20 20 A C - 0 0 19 -2,-0.6 4,-0.5 1,-0.2 -3,-0.1 -0.493 7.6-153.5 -67.3 118.7 61.0 2.2 15.7 21 21 A A S S+ 0 0 93 -2,-0.4 -1,-0.2 -5,-0.2 -4,-0.1 0.556 88.9 47.2 -71.1 -8.4 57.5 1.0 16.4 22 22 A I S S- 0 0 121 0, 0.0 -1,-0.1 0, 0.0 -2,-0.0 0.898 133.1 -1.2 -95.4 -74.6 56.2 4.4 15.3 23 23 A C S S- 0 0 33 14,-0.0 20,-0.1 19,-0.0 -2,-0.1 0.603 85.3-127.8 -97.3 -17.7 57.8 5.6 12.0 24 24 A G S S+ 0 0 36 -4,-0.5 -3,-0.1 1,-0.0 -6,-0.0 0.712 94.2 59.5 77.1 22.0 60.1 2.6 11.4 25 25 A N S S+ 0 0 45 32,-0.1 4,-0.5 -6,-0.1 5,-0.1 0.358 74.6 80.5-162.8 12.4 63.3 4.8 10.9 26 26 A N S S+ 0 0 8 2,-0.1 -7,-0.1 1,-0.1 8,-0.0 0.385 70.8 92.8-100.1 0.5 64.1 6.9 14.1 27 27 A A S S+ 0 0 25 -9,-0.2 -8,-0.1 1,-0.2 -1,-0.1 0.988 97.6 24.2 -54.5 -73.1 65.7 4.0 15.7 28 28 A E S S+ 0 0 50 -10,-0.3 -1,-0.2 2,-0.1 -2,-0.1 0.932 132.7 43.0 -58.6 -49.7 69.3 4.6 14.6 29 29 A D S S- 0 0 55 -4,-0.5 2,-0.2 1,-0.2 -3,-0.1 0.231 103.2 -72.3 -78.7-156.3 68.6 8.4 14.2 30 30 A Y > - 0 0 187 -5,-0.1 2,-2.1 1,-0.0 3,-0.6 -0.654 47.0 -92.6-105.9 161.2 66.6 10.8 16.5 31 31 A K T 3 S+ 0 0 163 -2,-0.2 4,-0.1 1,-0.2 -5,-0.0 -0.502 82.9 116.7 -74.0 78.0 62.9 11.2 17.2 32 32 A H T 3> S+ 0 0 138 -2,-2.1 4,-0.7 2,-0.1 -1,-0.2 0.704 76.1 41.2-111.7 -40.3 62.3 13.9 14.6 33 33 A T T <4 S+ 0 0 60 -3,-0.6 -2,-0.1 1,-0.2 -7,-0.0 0.599 103.5 71.9 -85.7 -13.3 59.8 12.1 12.3 34 34 A D T 4 S+ 0 0 32 1,-0.2 -1,-0.2 -4,-0.2 4,-0.1 0.889 96.3 49.8 -67.7 -38.9 58.0 10.7 15.3 35 35 A M T 4 S+ 0 0 165 -3,-0.1 2,-0.2 -4,-0.1 -1,-0.2 0.906 104.2 70.3 -65.3 -41.6 56.6 14.0 16.1 36 36 A D S < S- 0 0 114 -4,-0.7 2,-0.3 1,-0.1 -4,-0.0 -0.535 92.7-113.3 -79.4 142.6 55.4 14.5 12.5 37 37 A L > - 0 0 130 -2,-0.2 4,-0.6 1,-0.1 3,-0.4 -0.600 12.5-152.9 -78.2 131.9 52.5 12.4 11.3 38 38 A T T 4 S+ 0 0 69 -2,-0.3 -1,-0.1 1,-0.2 -4,-0.0 0.678 89.9 74.6 -75.5 -18.4 53.4 9.9 8.5 39 39 A Y T 4 S+ 0 0 195 1,-0.2 3,-0.3 2,-0.1 -1,-0.2 0.900 92.6 51.3 -60.5 -43.5 49.8 10.1 7.3 40 40 A T T 4 S+ 0 0 108 -3,-0.4 -1,-0.2 1,-0.3 2,-0.2 0.852 135.8 0.8 -63.5 -34.9 50.4 13.6 5.8 41 41 A D S < S- 0 0 126 -4,-0.6 -1,-0.3 -3,-0.0 -2,-0.1 -0.732 73.9-146.8-159.7 103.2 53.5 12.2 3.9 42 42 A R - 0 0 195 -3,-0.3 2,-0.1 -2,-0.2 -3,-0.1 -0.455 33.9-102.6 -72.1 141.5 54.7 8.6 4.2 43 43 A D - 0 0 107 -20,-0.1 2,-0.4 -2,-0.1 -1,-0.1 -0.398 35.4-114.3 -66.8 139.2 58.5 8.1 4.0 44 44 A Y - 0 0 180 -2,-0.1 2,-0.2 1,-0.1 -1,-0.1 -0.603 29.4-121.6 -77.1 127.6 59.8 6.8 0.6 45 45 A K - 0 0 181 -2,-0.4 2,-0.9 1,-0.1 3,-0.1 -0.494 24.1-118.2 -71.5 135.1 61.3 3.4 0.8 46 46 A N - 0 0 82 -2,-0.2 -1,-0.1 1,-0.2 -2,-0.0 -0.642 26.7-173.0 -78.0 105.8 65.0 3.2 -0.3 47 47 A C + 0 0 103 -2,-0.9 -1,-0.2 2,-0.0 2,-0.1 0.892 64.7 82.5 -65.4 -40.1 65.1 0.9 -3.3 48 48 A E + 0 0 175 -3,-0.1 2,-0.3 2,-0.0 -2,-0.0 -0.397 60.0 158.8 -67.5 142.4 68.9 0.9 -3.3 49 49 A S - 0 0 71 -2,-0.1 2,-0.3 3,-0.0 9,-0.0 -0.980 19.6-172.9-160.0 160.9 70.5 -1.5 -0.9 50 50 A Y S S+ 0 0 176 -2,-0.3 3,-0.3 0, 0.0 -2,-0.0 -0.973 70.8 14.8-160.2 146.8 73.8 -3.3 -0.3 51 51 A H S S- 0 0 122 -2,-0.3 11,-0.0 1,-0.2 -2,-0.0 0.282 97.2-116.7 69.3 -9.6 75.2 -6.0 2.1 52 52 A K - 0 0 176 4,-0.0 -1,-0.2 2,-0.0 4,-0.0 0.929 33.5-118.0 41.2 86.3 71.5 -6.7 2.9 53 53 A C - 0 0 19 -3,-0.3 8,-0.1 4,-0.2 5,-0.1 0.145 21.1-105.1 -44.5 162.1 71.2 -5.9 6.7 54 54 A S S S- 0 0 84 3,-0.1 -1,-0.1 6,-0.1 -2,-0.0 0.880 106.5 -5.8 -60.0 -40.5 70.2 -8.5 9.2 55 55 A D S S- 0 0 102 2,-0.1 -36,-0.0 0, 0.0 -2,-0.0 0.612 113.3 -66.8-116.7 -88.2 66.7 -7.0 9.5 56 56 A L S S+ 0 0 103 -4,-0.0 2,-0.3 0, 0.0 5,-0.0 0.180 76.6 139.8-161.7 12.3 65.8 -3.8 7.7 57 57 A C - 0 0 10 1,-0.1 4,-0.4 2,-0.1 -4,-0.2 -0.517 43.2-149.1 -71.6 125.3 68.0 -1.2 9.4 58 58 A Q S > S+ 0 0 46 -2,-0.3 3,-1.2 1,-0.2 4,-0.3 0.920 91.7 44.8 -65.1 -48.9 69.3 1.2 6.8 59 59 A Y G >> S+ 0 0 117 1,-0.3 4,-1.8 2,-0.2 3,-1.1 0.732 97.3 74.6 -70.6 -22.2 72.7 2.1 8.4 60 60 A C G 34 S+ 0 0 5 1,-0.3 -1,-0.3 2,-0.2 -2,-0.2 0.732 81.6 73.1 -61.7 -21.4 73.4 -1.4 9.4 61 61 A R G <4 S+ 0 0 49 -3,-1.2 -1,-0.3 -4,-0.4 -2,-0.2 0.887 107.8 30.8 -59.4 -41.7 74.2 -2.0 5.7 62 62 A Y T <4 S- 0 0 195 -3,-1.1 2,-0.3 1,-0.3 -2,-0.2 0.947 141.7 -1.6 -80.8 -56.4 77.5 -0.1 6.1 63 63 A Q S < S- 0 0 152 -4,-1.8 -1,-0.3 0, 0.0 -2,-0.1 -0.977 82.5-109.4-143.1 123.2 78.3 -0.8 9.7 64 64 A K - 0 0 92 -2,-0.3 3,-0.1 -3,-0.2 -4,-0.1 -0.220 22.5-167.5 -54.4 137.7 76.2 -2.9 12.1 65 65 A D >> + 0 0 31 1,-0.1 3,-1.5 2,-0.1 4,-0.5 -0.172 41.2 133.0-118.6 34.7 74.5 -0.9 15.0 66 66 A L H 3> + 0 0 65 1,-0.3 4,-1.8 2,-0.2 -1,-0.1 0.514 54.7 87.1 -66.6 1.9 73.5 -3.9 17.2 67 67 A A H 34 S+ 0 0 58 2,-0.2 -1,-0.3 1,-0.2 -2,-0.1 0.858 83.1 52.7 -69.6 -36.4 74.9 -1.9 20.1 68 68 A I H <4 S+ 0 0 67 -3,-1.5 -1,-0.2 1,-0.2 -2,-0.2 0.971 110.8 44.5 -66.0 -53.4 71.7 0.0 20.7 69 69 A H H < S+ 0 0 99 -4,-0.5 2,-0.5 -53,-0.1 -2,-0.2 0.908 102.2 77.0 -56.0 -45.2 69.4 -3.1 21.0 70 70 A H < - 0 0 91 -4,-1.8 4,-0.1 1,-0.2 -1,-0.0 -0.558 68.7-159.4 -72.2 120.2 72.0 -4.8 23.2 71 71 A Q S S+ 0 0 152 -2,-0.5 2,-0.3 2,-0.1 -1,-0.2 0.891 74.0 79.8 -65.9 -39.7 71.8 -3.3 26.7 72 72 A H S S- 0 0 161 1,-0.1 2,-0.2 -3,-0.1 -2,-0.1 -0.547 87.6-123.7 -73.2 128.8 75.3 -4.6 27.5 73 73 A H - 0 0 177 -2,-0.3 -2,-0.1 1,-0.1 -1,-0.1 -0.493 5.9-141.5 -74.0 139.0 78.0 -2.3 26.1 74 74 A H - 0 0 132 -2,-0.2 -1,-0.1 -4,-0.1 3,-0.1 0.896 18.8-153.1 -66.2 -40.8 80.5 -4.0 23.8 75 75 A G + 0 0 77 1,-0.2 -1,-0.1 -3,-0.0 3,-0.1 0.685 34.4 162.3 73.5 18.1 83.4 -1.9 25.2 76 76 A G - 0 0 60 1,-0.1 -1,-0.2 2,-0.1 -2,-0.1 -0.353 45.8 -96.3 -70.2 150.6 85.2 -2.3 21.9 77 77 A S - 0 0 117 1,-0.1 -1,-0.1 -3,-0.1 -3,-0.0 -0.370 22.5-131.8 -67.2 145.0 88.0 0.1 21.1 78 78 A M - 0 0 156 1,-0.1 3,-0.2 -3,-0.1 -1,-0.1 0.886 43.0-172.9 -63.8 -39.2 87.2 3.1 19.0 79 79 A G - 0 0 45 1,-0.2 -1,-0.1 3,-0.1 -3,-0.0 -0.238 50.3 -43.4 74.7-167.0 90.2 2.4 16.7 80 80 A M S > S+ 0 0 184 2,-0.1 3,-0.5 4,-0.0 -1,-0.2 0.893 123.5 74.5 -64.3 -40.2 91.3 4.7 13.9 81 81 A S T 3 S+ 0 0 91 -3,-0.2 3,-0.1 1,-0.2 4,-0.0 -0.289 86.1 39.8 -71.6 159.5 87.7 5.2 12.8 82 82 A G T 3 S+ 0 0 74 1,-0.2 2,-0.3 2,-0.0 -1,-0.2 0.722 111.1 70.9 73.5 21.6 85.3 7.5 14.8 83 83 A S S < S+ 0 0 64 -3,-0.5 -1,-0.2 -5,-0.1 3,-0.1 -0.981 70.4 46.3-160.5 162.0 88.2 9.9 15.4 84 84 A G S S+ 0 0 86 -2,-0.3 -1,-0.1 1,-0.2 -3,-0.0 0.718 76.5 154.0 72.5 21.2 90.4 12.5 13.7 85 85 A T - 0 0 88 2,-0.1 -1,-0.2 1,-0.1 -4,-0.0 -0.266 60.3-108.5 -77.0 166.7 87.3 13.9 12.0 86 86 A G 0 0 91 -3,-0.1 -1,-0.1 -2,-0.0 -2,-0.0 0.858 360.0 360.0 -63.7 -36.3 87.0 17.5 10.8 87 87 A Y 0 0 275 0, 0.0 -2,-0.1 0, 0.0 -3,-0.1 0.240 360.0 360.0-163.0 360.0 84.6 18.3 13.7