==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=18-JAN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 15-MAY-12 2LTA . COMPND 2 MOLECULE: DE NOVO DESIGNED PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR G.LIU,R.KOGA,N.KOGA,R.XIAO,K.PEDERSON,K.HAMILTON,E.KOHAN,T.B . 110 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7368.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 80 72.7 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 18 16.4 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 . 0 0.0 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 . 11 10.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 7 6.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 42 38.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 2 1.8 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 2 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 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 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 M 0 0 236 0, 0.0 27,-0.1 0, 0.0 26,-0.0 0.000 360.0 360.0 360.0 139.4 -1.5 17.8 -9.9 2 2 A G - 0 0 56 25,-0.1 2,-0.3 2,-0.0 77,-0.1 0.310 360.0-110.7 120.7 102.1 1.4 15.3 -10.5 3 3 A S + 0 0 84 75,-0.2 77,-0.5 25,-0.1 2,-0.3 -0.465 55.8 149.9 -59.4 116.0 0.8 11.6 -11.2 4 4 A K - 0 0 18 -2,-0.3 25,-1.3 75,-0.2 2,-0.3 -0.956 28.7-157.8-143.8 152.8 2.1 9.7 -8.1 5 5 A I E -ab 29 81A 6 75,-2.5 77,-1.4 -2,-0.3 2,-0.4 -0.982 7.8-148.1-130.4 148.3 1.1 6.4 -6.4 6 6 A I E -ab 30 82A 0 23,-1.6 25,-2.2 -2,-0.3 2,-0.5 -0.927 4.4-152.4-112.2 141.5 1.7 5.2 -2.8 7 7 A V E -ab 31 83A 0 75,-2.4 77,-1.8 -2,-0.4 2,-0.5 -0.973 13.4-165.9-115.5 114.2 2.3 1.6 -1.9 8 8 A I E -ab 32 84A 0 23,-2.1 25,-2.0 -2,-0.5 2,-0.8 -0.906 10.1-148.5-109.1 126.2 1.2 0.9 1.7 9 9 A I E -a 33 0A 1 75,-3.3 2,-0.3 -2,-0.5 25,-0.2 -0.842 14.0-143.6-100.8 103.3 2.3 -2.4 3.3 10 10 A S E -a 34 0A 0 23,-1.0 25,-1.8 -2,-0.8 2,-0.4 -0.564 18.1-175.0 -73.0 131.1 -0.4 -3.6 5.7 11 11 A S E -a 35 0A 41 2,-0.5 2,-2.1 -2,-0.3 25,-0.1 -0.790 60.7 -63.8-138.4 79.7 1.3 -5.2 8.8 12 12 A D S S+ 0 0 114 23,-0.9 -2,-0.1 -2,-0.4 2,-0.1 -0.411 115.5 79.8 76.3 -62.4 -1.4 -6.8 11.2 13 13 A D S S- 0 0 84 -2,-2.1 -2,-0.5 1,-0.1 3,-0.2 -0.324 71.3-140.4 -81.6 159.5 -3.2 -3.5 12.1 14 14 A T S > S+ 0 0 71 1,-0.2 4,-1.5 2,-0.1 3,-0.4 0.545 81.9 87.9-100.3 -11.9 -5.8 -1.7 9.9 15 15 A T H > S+ 0 0 36 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.811 83.9 61.5 -58.6 -27.6 -4.8 2.0 10.4 16 16 A L H > S+ 0 0 3 -3,-0.2 4,-0.9 1,-0.2 -1,-0.2 0.928 110.0 36.6 -66.9 -46.9 -2.3 1.8 7.5 17 17 A E H 4 S+ 0 0 1 -3,-0.4 4,-0.5 -4,-0.2 -1,-0.2 0.638 112.3 57.5 -86.2 -20.7 -4.9 0.9 4.8 18 18 A E H >X S+ 0 0 113 -4,-1.5 3,-0.8 2,-0.2 4,-0.7 0.849 106.4 51.5 -73.9 -35.6 -7.7 3.2 6.2 19 19 A L H >X S+ 0 0 21 -4,-1.7 4,-1.8 1,-0.2 3,-0.8 0.849 96.7 70.0 -63.5 -34.0 -5.2 6.1 5.8 20 20 A A H 3X S+ 0 0 0 -4,-0.9 4,-2.3 1,-0.3 -1,-0.2 0.778 93.1 56.8 -53.1 -32.7 -4.7 4.9 2.1 21 21 A R H <> S+ 0 0 187 -3,-0.8 4,-1.3 -4,-0.5 -1,-0.3 0.877 107.0 47.7 -65.5 -39.7 -8.3 6.2 1.5 22 22 A K H < S+ 0 0 0 -4,-1.8 3,-1.4 2,-0.2 5,-0.4 0.954 111.6 43.4 -63.2 -55.1 -4.1 9.5 0.4 24 24 A K H >X S+ 0 0 53 -4,-2.3 3,-1.7 1,-0.3 4,-0.6 0.762 102.7 69.2 -66.9 -23.6 -6.0 8.6 -2.8 25 25 A D H 3< S+ 0 0 127 -4,-1.3 -1,-0.3 1,-0.3 -2,-0.2 0.768 85.8 69.4 -61.2 -27.5 -8.6 11.2 -1.9 26 26 A E T << S- 0 0 79 -3,-1.4 -1,-0.3 -4,-0.5 -2,-0.2 0.486 130.0 -90.9 -72.2 -5.5 -5.8 13.8 -2.7 27 27 A G T <4 S+ 0 0 72 -3,-1.7 2,-0.2 1,-0.4 -2,-0.2 0.729 95.0 95.9 102.6 27.1 -6.1 12.8 -6.4 28 28 A L S < S- 0 0 28 -4,-0.6 -1,-0.4 -5,-0.4 2,-0.2 -0.777 70.4-102.0-128.7 176.3 -3.6 10.0 -6.8 29 29 A E E -a 5 0A 86 -25,-1.3 -23,-1.6 -2,-0.2 2,-0.3 -0.670 25.0-152.5 -99.1 157.9 -3.8 6.1 -6.7 30 30 A V E -a 6 0A 0 -2,-0.2 25,-0.6 -25,-0.2 2,-0.4 -0.931 4.4-163.9-123.4 151.6 -2.8 3.6 -3.9 31 31 A Y E -ac 7 55A 44 -25,-2.2 -23,-2.1 -2,-0.3 2,-0.5 -0.994 13.7-148.0-129.8 132.8 -1.6 -0.1 -4.0 32 32 A I E -ac 8 56A 0 23,-1.7 25,-2.5 -2,-0.4 2,-0.6 -0.898 4.5-160.0-104.9 128.8 -1.6 -2.2 -0.8 33 33 A L E -ac 9 57A 0 -25,-2.0 -23,-1.0 -2,-0.5 2,-0.4 -0.943 20.7-150.0-103.9 108.4 1.0 -5.0 -0.2 34 34 A L E +ac 10 58A 2 23,-1.8 25,-1.1 -2,-0.6 2,-0.4 -0.648 20.6 175.2 -85.1 130.0 -0.6 -7.3 2.4 35 35 A K E +a 11 0A 45 -25,-1.8 -23,-0.9 -2,-0.4 2,-0.3 -0.989 10.9 160.3-131.3 123.9 1.7 -9.2 4.9 36 36 A D - 0 0 28 -2,-0.4 3,-0.1 -25,-0.1 6,-0.1 -0.921 48.4-117.3-135.6 162.0 0.0 -11.3 7.7 37 37 A K S S+ 0 0 188 -2,-0.3 2,-0.5 1,-0.2 -1,-0.1 0.848 107.4 46.3 -66.6 -37.3 1.2 -14.3 10.0 38 38 A D S > S- 0 0 63 1,-0.1 4,-1.8 -3,-0.0 3,-0.4 -0.951 74.5-151.6-115.9 115.0 -1.5 -16.6 8.5 39 39 A E H > S+ 0 0 118 -2,-0.5 4,-1.5 1,-0.2 -1,-0.1 0.611 95.3 56.7 -62.8 -15.7 -1.8 -16.6 4.6 40 40 A K H > S+ 0 0 147 2,-0.2 4,-1.6 3,-0.1 -1,-0.2 0.905 110.9 41.1 -81.3 -45.4 -5.6 -17.6 4.8 41 41 A R H > S+ 0 0 110 -3,-0.4 4,-1.3 1,-0.2 -2,-0.2 0.737 114.8 56.0 -71.7 -26.6 -6.5 -14.5 6.9 42 42 A L H X S+ 0 0 4 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.928 105.3 50.7 -61.6 -50.6 -4.1 -12.6 4.7 43 43 A E H X S+ 0 0 129 -4,-1.5 4,-1.3 1,-0.2 -2,-0.2 0.836 109.6 48.4 -64.7 -39.2 -6.0 -13.7 1.5 44 44 A E H X S+ 0 0 118 -4,-1.6 4,-1.8 2,-0.2 -1,-0.2 0.908 107.9 56.4 -67.3 -39.9 -9.5 -12.6 2.9 45 45 A K H X S+ 0 0 44 -4,-1.3 4,-2.1 1,-0.2 5,-0.2 0.854 102.6 55.9 -58.3 -41.7 -8.0 -9.2 3.9 46 46 A I H X S+ 0 0 16 -4,-1.7 4,-2.1 1,-0.2 10,-0.3 0.943 110.5 44.3 -52.3 -50.5 -6.9 -8.7 0.3 47 47 A Q H X S+ 0 0 117 -4,-1.3 4,-1.6 1,-0.2 -2,-0.2 0.787 109.7 56.6 -69.2 -31.5 -10.5 -9.2 -0.8 48 48 A K H X S+ 0 0 135 -4,-1.8 4,-1.2 2,-0.2 -1,-0.2 0.917 113.2 39.6 -66.1 -45.2 -11.9 -6.9 2.0 49 49 A L H X>S+ 0 0 6 -4,-2.1 5,-2.3 2,-0.2 4,-1.1 0.831 112.1 55.7 -75.8 -34.7 -9.8 -3.9 0.9 50 50 A K H <5S+ 0 0 81 -4,-2.1 -1,-0.2 3,-0.3 -2,-0.2 0.812 105.7 53.9 -67.7 -31.6 -10.3 -4.6 -2.9 51 51 A S H <5S+ 0 0 109 -4,-1.6 -1,-0.2 1,-0.2 -2,-0.2 0.889 108.4 48.6 -61.0 -43.2 -14.1 -4.4 -2.1 52 52 A Q H <5S- 0 0 134 -4,-1.2 -2,-0.2 2,-0.1 -1,-0.2 0.705 132.9 -96.8 -70.1 -22.3 -13.3 -0.9 -0.6 53 53 A G T <5S+ 0 0 40 -4,-1.1 2,-0.5 1,-0.3 -3,-0.3 0.695 80.7 132.5 110.9 30.2 -11.4 -0.1 -3.8 54 54 A F < - 0 0 6 -5,-2.3 2,-1.1 -8,-0.2 -1,-0.3 -0.962 54.5-135.7-112.9 114.5 -7.7 -0.9 -2.9 55 55 A E E -c 31 0A 69 -25,-0.6 -23,-1.7 -2,-0.5 2,-0.4 -0.610 32.3-168.9 -70.5 97.0 -5.7 -3.0 -5.4 56 56 A V E -c 32 0A 0 -2,-1.1 2,-0.3 -10,-0.3 -23,-0.2 -0.796 8.7-166.2 -95.5 135.1 -4.0 -5.4 -3.0 57 57 A R E -c 33 0A 110 -25,-2.5 -23,-1.8 -2,-0.4 2,-0.5 -0.905 20.6-125.2-117.9 145.6 -1.2 -7.7 -4.0 58 58 A K E +c 34 0A 88 -2,-0.3 2,-0.2 -25,-0.2 -23,-0.1 -0.832 37.4 171.7 -94.0 125.2 0.2 -10.7 -2.0 59 59 A V - 0 0 11 -25,-1.1 3,-0.1 -2,-0.5 6,-0.0 -0.616 37.2-125.1-121.0 177.0 4.0 -10.5 -1.4 60 60 A K S S- 0 0 146 1,-0.4 2,-0.2 -2,-0.2 -1,-0.2 0.876 70.7 -55.3 -83.8 -78.7 6.6 -12.5 0.7 61 61 A D S >> S- 0 0 82 -26,-0.1 4,-1.8 0, 0.0 3,-0.9 -0.747 73.3 -56.4-152.7-163.5 8.3 -9.8 2.8 62 62 A D H 3> S+ 0 0 63 1,-0.3 4,-2.3 2,-0.2 5,-0.1 0.701 126.1 61.1 -67.1 -25.8 10.2 -6.4 2.5 63 63 A D H 3> S+ 0 0 123 2,-0.2 4,-1.4 1,-0.2 -1,-0.3 0.940 112.6 37.3 -56.0 -51.6 12.9 -8.0 0.1 64 64 A D H <> S+ 0 0 53 -3,-0.9 4,-1.8 2,-0.2 -2,-0.2 0.756 112.8 58.9 -76.9 -28.8 10.1 -8.8 -2.5 65 65 A I H X S+ 0 0 0 -4,-1.8 4,-2.2 2,-0.2 -2,-0.2 0.918 105.1 49.9 -62.1 -46.7 8.3 -5.5 -1.7 66 66 A D H X S+ 0 0 85 -4,-2.3 4,-1.8 1,-0.2 -2,-0.2 0.889 114.2 44.5 -59.4 -42.0 11.5 -3.6 -2.7 67 67 A K H X S+ 0 0 123 -4,-1.4 4,-1.6 2,-0.2 -1,-0.2 0.828 110.4 56.3 -70.2 -34.5 11.6 -5.6 -6.0 68 68 A W H X S+ 0 0 25 -4,-1.8 4,-1.7 2,-0.2 -2,-0.2 0.898 109.0 45.0 -66.0 -43.7 7.8 -5.1 -6.5 69 69 A I H X S+ 0 0 10 -4,-2.2 4,-2.1 2,-0.2 5,-0.2 0.918 109.8 55.2 -66.1 -44.0 8.1 -1.3 -6.3 70 70 A D H X S+ 0 0 84 -4,-1.8 4,-1.1 1,-0.2 -2,-0.2 0.833 108.4 50.7 -56.4 -37.2 11.2 -1.4 -8.7 71 71 A K H X S+ 0 0 97 -4,-1.6 4,-1.8 2,-0.2 3,-0.3 0.917 108.3 49.9 -65.0 -47.0 9.0 -3.3 -11.1 72 72 A I H X S+ 0 0 6 -4,-1.7 4,-2.3 1,-0.2 -2,-0.2 0.836 109.3 52.4 -65.8 -35.9 6.1 -0.7 -10.9 73 73 A K H < S+ 0 0 111 -4,-2.1 -1,-0.2 2,-0.2 -2,-0.2 0.828 109.3 50.3 -64.0 -35.8 8.6 2.2 -11.6 74 74 A K H < S+ 0 0 141 -4,-1.1 -2,-0.2 -3,-0.3 -1,-0.2 0.821 115.8 40.8 -77.2 -35.4 9.9 0.3 -14.7 75 75 A E H < S+ 0 0 108 -4,-1.8 -2,-0.2 1,-0.2 -1,-0.2 0.867 127.2 34.7 -72.2 -41.8 6.3 -0.2 -16.1 76 76 A R >< + 0 0 76 -4,-2.3 3,-0.8 -5,-0.2 -1,-0.2 -0.824 60.4 167.0-125.0 83.8 5.2 3.3 -15.1 77 77 A P T 3 + 0 0 111 0, 0.0 -4,-0.1 0, 0.0 -1,-0.1 0.028 68.8 77.5 -86.9 28.6 8.1 6.0 -15.4 78 78 A Q T 3 S+ 0 0 164 2,-0.0 2,-0.3 1,-0.0 -75,-0.2 0.551 93.6 42.9-106.1 -15.7 5.5 8.8 -15.0 79 79 A L S < S- 0 0 41 -3,-0.8 2,-0.3 -6,-0.1 -75,-0.2 -0.850 79.6-104.1-138.7 155.6 5.0 8.6 -11.2 80 80 A E - 0 0 53 -77,-0.5 -75,-2.5 -2,-0.3 2,-0.5 -0.679 26.2-155.1 -74.5 137.9 6.7 8.2 -7.8 81 81 A V E -b 5 0A 19 -2,-0.3 2,-0.3 -77,-0.1 -75,-0.2 -0.945 19.2-164.2-116.5 103.0 6.2 4.7 -6.2 82 82 A R E -b 6 0A 6 -77,-1.4 -75,-2.4 -2,-0.5 2,-0.5 -0.704 12.4-137.8 -97.7 137.8 6.5 5.2 -2.5 83 83 A K E +b 7 0A 27 -2,-0.3 2,-0.4 -77,-0.1 -75,-0.2 -0.857 19.4 179.4 -98.0 125.1 7.1 2.4 0.2 84 84 A V E +b 8 0A 0 -77,-1.8 -75,-3.3 -2,-0.5 -2,-0.0 -0.871 16.5 154.8-123.8 91.4 5.1 2.6 3.4 85 85 A T + 0 0 34 -2,-0.4 2,-0.3 -77,-0.2 -1,-0.1 0.752 65.4 49.2 -88.5 -27.3 6.1 -0.4 5.7 86 86 A D S > S- 0 0 51 1,-0.1 4,-0.9 -76,-0.1 3,-0.5 -0.788 81.9-122.8-113.8 155.0 5.1 1.4 9.0 87 87 A E H > S+ 0 0 66 -2,-0.3 4,-1.2 1,-0.2 5,-0.2 0.792 113.0 64.9 -61.0 -34.2 1.9 3.3 10.1 88 88 A D H > S+ 0 0 127 1,-0.2 4,-1.0 2,-0.2 3,-0.3 0.883 102.2 48.0 -52.8 -41.4 4.3 6.3 10.8 89 89 A Q H > S+ 0 0 5 -3,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.768 104.6 58.8 -74.2 -30.3 5.0 6.4 7.1 90 90 A A H < S+ 0 0 0 -4,-0.9 4,-0.3 1,-0.2 -1,-0.2 0.717 110.8 43.2 -69.0 -27.2 1.2 6.3 6.3 91 91 A K H X S+ 0 0 107 -4,-1.2 4,-0.9 -3,-0.3 -2,-0.2 0.649 110.1 57.4 -86.3 -22.7 1.0 9.5 8.4 92 92 A Q H >X S+ 0 0 25 -4,-1.0 4,-1.7 2,-0.2 3,-0.6 0.922 102.4 53.1 -71.7 -47.4 4.1 10.9 6.7 93 93 A I H 3X S+ 0 0 0 -4,-2.2 4,-1.9 1,-0.2 5,-0.2 0.757 98.5 66.1 -60.5 -27.9 2.6 10.6 3.2 94 94 A L H 3> S+ 0 0 48 -4,-0.3 4,-0.8 1,-0.2 -1,-0.2 0.943 110.3 35.9 -53.0 -49.1 -0.4 12.6 4.5 95 95 A E H S+ 0 0 0 -4,-1.7 5,-1.6 1,-0.2 4,-0.2 0.879 104.9 43.8 -65.0 -42.4 3.8 14.5 1.6 97 97 A L H <5S+ 0 0 13 -4,-1.9 -1,-0.2 2,-0.2 -2,-0.2 0.741 109.9 55.0 -79.6 -26.9 0.8 15.1 -0.6 98 98 A K H <5S+ 0 0 120 -4,-0.8 -2,-0.2 1,-0.2 -1,-0.2 0.828 110.7 46.4 -72.6 -35.2 -0.1 18.5 1.2 99 99 A K T <5S- 0 0 122 -4,-1.8 3,-0.2 2,-0.1 -2,-0.2 0.589 107.3-142.0 -75.3 -17.0 3.5 19.6 0.3 100 100 A K T 5S+ 0 0 162 1,-0.2 -3,-0.2 -4,-0.2 -4,-0.1 0.661 80.1 35.3 64.1 24.0 2.6 18.1 -3.2 101 101 A G S