==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=20-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 06-OCT-04 1XOF . COMPND 2 MOLECULE: BBAHETT1; . SOURCE 2 SYNTHETIC: YES; . AUTHOR M.H.ALI,C.M.TAYLOR,G.GRIGORYAN,K.N.ALLEN,B.IMPERIALI, . 42 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 3774.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 32 76.2 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 . 5 11.9 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 . 2 4.8 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 . 4 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 9.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 19 45.2 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 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 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 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 ANTIPARALLEL BRIDGES PER LADDER . 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 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 1 101 A Y 0 0 91 0, 0.0 8,-2.7 0, 0.0 9,-0.3 0.000 360.0 360.0 360.0 133.2 -9.9 30.4 22.0 2 102 A R - 0 0 120 6,-0.2 2,-0.6 5,-0.2 5,-0.2 -0.901 360.0-138.7-134.3 161.3 -11.7 30.0 18.7 3 103 A I B > S-A 6 0A 96 3,-2.6 3,-2.4 -2,-0.3 2,-0.1 -0.945 83.1 -50.5-114.2 103.5 -13.1 32.0 15.8 4 104 A X T 3 S- 0 0 119 -2,-0.6 -2,-0.0 1,-0.3 0, 0.0 -0.499 122.2 -25.7 64.6-137.3 -16.3 30.2 15.0 5 105 A S T 3 S+ 0 0 106 -2,-0.1 2,-0.4 -3,-0.1 -1,-0.3 0.541 114.5 110.2 -87.8 -7.1 -15.3 26.6 14.8 6 106 A Y B < S-A 3 0A 131 -3,-2.4 -3,-2.6 1,-0.1 2,-2.1 -0.566 70.2-135.2 -75.0 126.3 -11.7 27.5 13.8 7 107 A D > + 0 0 70 -2,-0.4 4,-2.1 1,-0.2 -5,-0.2 -0.503 39.2 161.5 -80.9 72.4 -9.2 26.6 16.5 8 108 A F H > + 0 0 76 -2,-2.1 4,-2.1 1,-0.2 -1,-0.2 0.906 68.8 56.9 -57.7 -47.3 -7.3 29.9 16.3 9 109 A X H > S+ 0 0 15 -8,-2.7 4,-1.7 -3,-0.2 -1,-0.2 0.918 111.1 39.9 -48.6 -57.9 -5.8 29.4 19.7 10 110 A D H > S+ 0 0 108 -9,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.859 113.3 55.2 -65.5 -38.1 -4.2 26.0 19.0 11 111 A E H X S+ 0 0 86 -4,-2.1 4,-1.7 1,-0.2 -1,-0.2 0.810 106.6 51.9 -66.0 -32.8 -3.1 27.1 15.4 12 112 A A H X S+ 0 0 13 -4,-2.1 4,-2.4 2,-0.2 -1,-0.2 0.882 109.5 48.9 -70.2 -39.9 -1.3 30.1 16.9 13 113 A E H X S+ 0 0 69 -4,-1.7 4,-2.2 1,-0.2 5,-0.2 0.913 110.2 52.1 -65.8 -39.5 0.6 27.9 19.4 14 114 A K H X S+ 0 0 90 -4,-2.2 4,-3.1 1,-0.2 -1,-0.2 0.902 109.7 49.3 -60.9 -39.9 1.5 25.5 16.5 15 115 A L H X S+ 0 0 114 -4,-1.7 4,-2.2 2,-0.2 -2,-0.2 0.919 107.6 54.5 -66.5 -42.3 2.8 28.5 14.5 16 116 A L H X S+ 0 0 19 -4,-2.4 4,-0.7 1,-0.2 -2,-0.2 0.910 114.1 40.4 -58.8 -43.9 4.9 29.7 17.5 17 117 A R H >< S+ 0 0 125 -4,-2.2 3,-0.7 1,-0.2 -2,-0.2 0.925 113.5 53.9 -72.6 -40.4 6.6 26.3 17.8 18 118 A D H 3< S+ 0 0 96 -4,-3.1 -2,-0.2 1,-0.2 -1,-0.2 0.826 110.4 47.4 -59.9 -31.8 6.9 25.9 14.0 19 119 A A H 3< S+ 0 0 68 -4,-2.2 -1,-0.2 -5,-0.2 -2,-0.2 0.640 116.8 46.6 -82.8 -16.6 8.7 29.3 13.8 20 120 A X << 0 0 91 -3,-0.7 -3,-0.1 -4,-0.7 -2,-0.0 0.416 360.0 360.0 -96.4-128.4 11.0 28.5 16.6 21 121 A G 0 0 129 0, 0.0 -3,-0.1 0, 0.0 -4,-0.1 0.835 360.0 360.0 -38.2 360.0 13.0 25.3 17.2 22 !* 0 0 0 0, 0.0 0, 0.0 0, 0.0 0, 0.0 0.000 360.0 360.0 360.0 360.0 0.0 0.0 0.0 23 201 B Y 0 0 91 0, 0.0 8,-2.2 0, 0.0 7,-0.7 0.000 360.0 360.0 360.0 96.8 9.3 32.3 22.7 24 202 B R E -B 29 0B 134 5,-0.2 2,-0.7 6,-0.2 5,-0.2 -0.899 360.0-152.2-125.3 148.9 11.5 35.3 22.8 25 203 B I E > S-B 28 0B 103 3,-2.1 3,-2.1 -2,-0.3 2,-0.2 -0.953 86.3 -45.3-109.0 103.3 12.9 37.9 20.4 26 204 B X T 3 S- 0 0 119 -2,-0.7 -2,-0.0 1,-0.3 0, 0.0 -0.531 124.0 -26.5 68.4-135.5 16.2 38.7 22.2 27 205 B S T 3 S+ 0 0 109 -2,-0.2 2,-0.4 -3,-0.1 -1,-0.3 0.473 114.4 108.5 -92.9 -0.0 15.2 39.2 25.9 28 206 B Y E < -B 25 0B 129 -3,-2.1 -3,-2.1 1,-0.1 2,-1.4 -0.640 67.3-138.0 -81.3 128.0 11.6 40.2 25.0 29 207 B D E > +B 24 0B 52 -2,-0.4 4,-1.9 -5,-0.2 -5,-0.2 -0.664 31.0 167.7 -89.9 85.1 9.0 37.5 25.9 30 208 B F H > S+ 0 0 84 -2,-1.4 4,-3.0 -7,-0.7 5,-0.3 0.892 75.1 60.3 -61.0 -44.2 6.7 37.6 22.8 31 209 B X H > S+ 0 0 14 -8,-2.2 4,-2.1 1,-0.2 -1,-0.2 0.914 106.7 45.3 -48.8 -52.6 5.0 34.4 24.0 32 210 B D H > S+ 0 0 67 -9,-0.3 4,-2.2 1,-0.2 -1,-0.2 0.912 114.4 46.9 -62.0 -46.5 3.9 36.0 27.3 33 211 B K H X S+ 0 0 99 -4,-1.9 4,-2.3 1,-0.2 -1,-0.2 0.881 110.9 52.3 -67.5 -34.9 2.6 39.2 25.7 34 212 B F H X S+ 0 0 43 -4,-3.0 4,-2.2 2,-0.2 -1,-0.2 0.911 109.0 50.0 -67.2 -40.1 0.8 37.3 23.0 35 213 B K H X S+ 0 0 114 -4,-2.1 4,-1.6 -5,-0.3 -2,-0.2 0.929 111.2 49.3 -63.6 -41.4 -1.0 35.1 25.6 36 214 B K H X S+ 0 0 103 -4,-2.2 4,-2.9 1,-0.2 -1,-0.2 0.884 108.9 53.3 -64.6 -37.2 -2.0 38.3 27.5 37 215 B L H X S+ 0 0 82 -4,-2.3 4,-2.7 2,-0.2 -1,-0.2 0.910 104.7 53.5 -65.4 -41.3 -3.3 39.8 24.3 38 216 B L H < S+ 0 0 13 -4,-2.2 4,-0.4 1,-0.2 -1,-0.2 0.886 113.1 45.4 -57.8 -38.2 -5.5 36.8 23.6 39 217 B R H >< S+ 0 0 127 -4,-1.6 3,-1.2 2,-0.2 -2,-0.2 0.929 111.4 50.7 -70.0 -47.8 -6.9 37.2 27.1 40 218 B K H 3< S+ 0 0 169 -4,-2.9 -2,-0.2 1,-0.3 -1,-0.2 0.921 110.0 51.6 -56.4 -42.4 -7.4 41.0 26.7 41 219 B A T 3< S+ 0 0 73 -4,-2.7 -1,-0.3 -5,-0.2 -2,-0.2 0.593 109.9 60.4 -71.8 -11.2 -9.2 40.5 23.4 42 220 B X < 0 0 84 -3,-1.2 -3,-0.1 -4,-0.4 -4,-0.0 -0.376 360.0 360.0-110.8-172.2 -11.6 38.0 24.9 43 221 B G 0 0 133 -2,-0.1 -4,-0.1 0, 0.0 -1,-0.1 0.402 360.0 360.0-120.7 360.0 -14.3 37.6 27.6