==== 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 29-JUN-12 2LV8 . COMPND 2 MOLECULE: DE NOVO DESIGNED ROSSMANN 2X2 FOLD PROTEIN; . SOURCE 2 ORGANISM_SCIENTIFIC: ARTIFICIAL GENE; . AUTHOR G.LIU,R.KOGA,N.KOGA,R.XIAO,K.PEDERSON,K.HAMILTON,C.CICCOSANT . 110 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 7363.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 84 76.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 19 17.3 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 . 13 11.8 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 5 4.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 44 40.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 3 2.7 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 0 1 2 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 0 0 0 0 2 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 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 0 132 0, 0.0 2,-0.7 0, 0.0 51,-0.2 0.000 360.0 360.0 360.0 132.3 -10.7 -0.2 12.1 2 2 A L E -a 52 0A 59 49,-1.7 51,-2.3 48,-0.3 2,-0.6 -0.832 360.0-167.5 -95.1 111.3 -9.5 -2.3 9.1 3 3 A L E +a 53 0A 29 -2,-0.7 25,-1.4 49,-0.2 2,-0.3 -0.912 8.7 178.6-107.7 113.5 -5.9 -1.3 8.1 4 4 A Y E -ab 54 28A 29 49,-2.7 51,-1.6 -2,-0.6 2,-0.4 -0.868 13.1-158.6-113.5 144.8 -4.7 -2.6 4.8 5 5 A V E -ab 55 29A 0 23,-2.5 25,-2.3 -2,-0.3 2,-0.3 -0.998 5.4-170.5-122.9 125.4 -1.3 -2.0 3.1 6 6 A L E -ab 56 30A 0 49,-2.3 51,-2.4 -2,-0.4 2,-0.4 -0.899 6.8-161.0-107.7 146.6 -0.7 -2.3 -0.7 7 7 A I E -ab 57 31A 1 23,-1.6 25,-2.4 -2,-0.3 2,-0.8 -0.955 9.9-166.4-135.1 115.3 2.8 -2.2 -2.1 8 8 A I E + b 0 32A 17 49,-2.2 51,-0.5 -2,-0.4 2,-0.3 -0.882 43.1 121.9 -97.7 102.5 3.7 -1.5 -5.8 9 9 A S - 0 0 17 23,-0.8 -2,-0.1 -2,-0.8 49,-0.0 -0.974 50.6-157.9-159.1 148.5 7.4 -2.5 -6.2 10 10 A N S S+ 0 0 142 -2,-0.3 2,-0.7 5,-0.0 -1,-0.1 0.647 71.1 100.4 -97.6 -26.0 9.5 -4.9 -8.3 11 11 A D > - 0 0 104 1,-0.2 4,-2.2 2,-0.1 3,-0.2 -0.536 59.8-160.4 -68.2 106.6 12.4 -4.9 -5.7 12 12 A K H > S+ 0 0 132 -2,-0.7 4,-2.7 1,-0.2 5,-0.2 0.868 90.7 53.9 -52.7 -41.4 11.9 -8.2 -3.8 13 13 A K H > S+ 0 0 161 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.870 109.4 46.3 -66.3 -41.2 14.1 -6.9 -0.9 14 14 A L H > S+ 0 0 11 -3,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.898 114.9 48.6 -65.8 -42.8 11.9 -3.7 -0.5 15 15 A I H X S+ 0 0 13 -4,-2.2 4,-2.5 2,-0.2 -2,-0.2 0.922 113.4 45.8 -60.9 -50.2 8.7 -5.8 -0.7 16 16 A E H X S+ 0 0 79 -4,-2.7 4,-2.4 2,-0.2 -2,-0.2 0.930 111.1 51.9 -62.9 -49.0 9.9 -8.4 1.9 17 17 A E H X S+ 0 0 54 -4,-2.2 4,-1.4 1,-0.2 -1,-0.2 0.869 115.0 42.9 -54.6 -45.3 11.2 -5.7 4.4 18 18 A A H X S+ 0 0 0 -4,-1.8 4,-1.7 2,-0.2 -1,-0.2 0.909 113.0 51.8 -65.7 -45.6 7.8 -3.9 4.2 19 19 A R H X S+ 0 0 100 -4,-2.5 4,-2.2 1,-0.2 -2,-0.2 0.817 105.5 55.9 -66.3 -33.8 5.8 -7.2 4.5 20 20 A K H X S+ 0 0 95 -4,-2.4 4,-2.4 2,-0.2 -1,-0.2 0.948 108.3 47.9 -59.4 -50.4 7.8 -8.3 7.6 21 21 A M H X S+ 0 0 17 -4,-1.4 4,-1.6 1,-0.2 -2,-0.2 0.828 109.8 53.7 -59.8 -38.6 6.8 -5.1 9.3 22 22 A A H X>S+ 0 0 1 -4,-1.7 5,-2.2 2,-0.2 4,-0.8 0.933 111.0 43.9 -62.7 -48.0 3.2 -5.6 8.3 23 23 A E H <5S+ 0 0 110 -4,-2.2 3,-0.2 1,-0.2 -2,-0.2 0.883 114.7 50.1 -65.9 -39.2 3.0 -9.2 9.8 24 24 A K H <5S+ 0 0 143 -4,-2.4 -1,-0.2 1,-0.2 -2,-0.2 0.781 117.8 39.8 -66.8 -31.3 4.9 -7.9 13.0 25 25 A A H <5S- 0 0 21 -4,-1.6 -2,-0.2 -5,-0.2 -1,-0.2 0.486 113.7-121.6 -93.6 -8.3 2.3 -5.0 13.2 26 26 A N T <5 + 0 0 145 -4,-0.8 2,-0.4 -3,-0.2 -3,-0.2 0.973 61.3 145.3 57.5 58.7 -0.6 -7.4 12.2 27 27 A L < - 0 0 14 -5,-2.2 2,-1.1 -8,-0.1 -1,-0.2 -0.979 57.4-113.7-120.6 138.2 -1.6 -5.3 9.1 28 28 A E E -b 4 0A 94 -25,-1.4 -23,-2.5 -2,-0.4 2,-0.4 -0.615 39.2-173.8 -78.4 97.0 -2.9 -7.0 5.9 29 29 A L E -b 5 0A 16 -2,-1.1 2,-0.4 -25,-0.2 -23,-0.2 -0.828 3.5-172.0 -96.0 132.4 -0.2 -6.3 3.3 30 30 A R E -b 6 0A 104 -25,-2.3 -23,-1.6 -2,-0.4 2,-0.5 -0.993 22.5-127.4-129.6 127.6 -0.9 -7.3 -0.3 31 31 A T E -b 7 0A 69 -2,-0.4 2,-0.4 -25,-0.2 -23,-0.2 -0.663 26.7-161.5 -82.7 117.4 1.8 -7.2 -3.1 32 32 A V E +b 8 0A 4 -25,-2.4 -23,-0.8 -2,-0.5 3,-0.1 -0.848 18.6 173.6-103.6 136.2 0.5 -5.2 -6.2 33 33 A K + 0 0 173 -2,-0.4 -1,-0.2 1,-0.2 2,-0.1 0.819 61.3 4.6 -95.7 -73.2 2.1 -5.4 -9.7 34 34 A T S > S- 0 0 73 -26,-0.0 4,-2.0 1,-0.0 -1,-0.2 -0.301 79.5 -90.8-112.2-178.3 -0.0 -3.4 -12.2 35 35 A E H > S+ 0 0 82 2,-0.2 4,-2.6 1,-0.2 5,-0.3 0.840 125.5 60.1 -61.2 -36.8 -3.1 -1.1 -12.4 36 36 A D H > S+ 0 0 113 1,-0.2 4,-1.8 2,-0.2 -1,-0.2 0.923 110.4 39.6 -54.9 -47.3 -5.1 -4.3 -12.9 37 37 A E H > S+ 0 0 51 2,-0.2 4,-1.9 1,-0.2 -2,-0.2 0.809 113.0 54.0 -75.6 -35.1 -4.0 -5.6 -9.5 38 38 A L H X S+ 0 0 1 -4,-2.0 4,-1.8 2,-0.2 -2,-0.2 0.947 116.0 39.8 -65.6 -46.6 -4.3 -2.2 -7.7 39 39 A K H X S+ 0 0 92 -4,-2.6 4,-2.5 2,-0.2 -2,-0.2 0.865 111.3 59.4 -66.0 -39.1 -7.9 -1.9 -8.9 40 40 A K H X S+ 0 0 107 -4,-1.8 4,-1.1 -5,-0.3 -2,-0.2 0.837 109.6 42.5 -61.8 -38.0 -8.4 -5.7 -8.2 41 41 A Y H X S+ 0 0 52 -4,-1.9 4,-1.8 2,-0.2 -1,-0.2 0.857 111.6 54.4 -75.2 -38.8 -7.5 -5.2 -4.5 42 42 A L H X S+ 0 0 0 -4,-1.8 4,-0.7 1,-0.2 -2,-0.2 0.887 106.0 54.0 -60.8 -38.9 -9.6 -1.9 -4.3 43 43 A E H >X S+ 0 0 82 -4,-2.5 3,-0.8 1,-0.2 4,-0.6 0.902 107.8 51.2 -55.9 -45.0 -12.6 -4.0 -5.7 44 44 A E H >< S+ 0 0 95 -4,-1.1 3,-0.6 1,-0.2 4,-0.3 0.876 107.4 51.3 -62.1 -43.5 -12.0 -6.5 -2.8 45 45 A F H >< S+ 0 0 6 -4,-1.8 3,-0.5 1,-0.2 -1,-0.2 0.578 93.5 75.1 -76.2 -12.0 -12.0 -3.7 -0.1 46 46 A R H X< S+ 0 0 129 -3,-0.8 3,-1.6 -4,-0.7 -1,-0.2 0.881 86.9 60.2 -66.6 -39.5 -15.4 -2.2 -1.3 47 47 A K T << S+ 0 0 148 -3,-0.6 -1,-0.2 -4,-0.6 -2,-0.1 0.706 116.7 32.8 -63.1 -22.7 -17.5 -5.1 0.3 48 48 A E T < S+ 0 0 46 -3,-0.5 2,-2.1 -4,-0.3 -1,-0.3 -0.156 74.6 147.5-129.5 34.0 -16.1 -4.2 3.8 49 49 A S < + 0 0 81 -3,-1.6 2,-0.3 2,-0.1 -3,-0.1 -0.517 30.4 124.0 -72.6 77.8 -15.7 -0.3 3.3 50 50 A Q S S- 0 0 140 -2,-2.1 -48,-0.3 -48,-0.0 -1,-0.0 -0.848 92.2 -25.6-145.9 97.2 -16.5 0.3 7.0 51 51 A N S S+ 0 0 132 -2,-0.3 -49,-1.7 1,-0.2 2,-0.3 0.903 99.7 154.0 58.4 44.4 -13.8 2.3 9.0 52 52 A I E -a 2 0A 12 -51,-0.2 25,-0.4 -49,-0.1 2,-0.3 -0.816 25.1-176.4-108.1 141.7 -11.2 1.0 6.4 53 53 A K E -a 3 0A 32 -51,-2.3 -49,-2.7 -2,-0.3 2,-0.3 -0.997 7.8-158.5-138.3 133.8 -7.9 2.7 5.5 54 54 A V E -ac 4 78A 0 23,-1.9 25,-2.2 -2,-0.3 2,-0.5 -0.898 3.3-158.1-113.8 142.7 -5.4 1.6 2.8 55 55 A L E -ac 5 79A 2 -51,-1.6 -49,-2.3 -2,-0.3 2,-0.6 -0.968 9.1-163.7-119.8 111.4 -1.6 2.6 2.6 56 56 A I E -ac 6 80A 0 23,-2.3 25,-2.5 -2,-0.5 2,-0.7 -0.870 0.6-164.2-101.4 113.5 -0.1 2.2 -0.9 57 57 A L E -ac 7 81A 1 -51,-2.4 -49,-2.2 -2,-0.6 25,-0.2 -0.886 16.7-177.1 -97.4 113.6 3.8 2.2 -1.0 58 58 A V E - c 0 82A 0 23,-2.3 25,-2.6 -2,-0.7 -49,-0.2 -0.585 28.9-140.8-106.8 169.3 5.0 2.8 -4.5 59 59 A S S S+ 0 0 18 -51,-0.5 2,-0.2 -2,-0.2 -1,-0.1 0.870 80.8 29.3 -93.4 -49.4 8.5 2.9 -6.1 60 60 A N S > S- 0 0 93 22,-0.1 4,-1.6 1,-0.1 3,-0.2 -0.665 78.4-113.4-114.1 164.0 8.2 5.8 -8.6 61 61 A D H > S+ 0 0 97 -2,-0.2 4,-2.3 1,-0.2 5,-0.2 0.699 115.6 67.0 -65.0 -24.0 6.2 9.1 -8.9 62 62 A E H > S+ 0 0 147 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.957 107.6 35.1 -59.3 -53.8 4.5 7.3 -11.9 63 63 A E H > S+ 0 0 40 2,-0.2 4,-2.7 1,-0.2 5,-0.2 0.752 113.5 63.1 -72.2 -29.5 2.8 4.7 -9.6 64 64 A L H X S+ 0 0 28 -4,-1.6 4,-1.6 2,-0.2 -2,-0.2 0.969 110.9 34.8 -56.9 -56.1 2.4 7.4 -6.9 65 65 A D H X S+ 0 0 85 -4,-2.3 4,-2.0 2,-0.2 -2,-0.2 0.851 118.1 55.5 -69.5 -35.2 0.1 9.6 -9.1 66 66 A K H X S+ 0 0 92 -4,-1.7 4,-2.1 -5,-0.2 -2,-0.2 0.941 110.3 42.8 -60.7 -51.3 -1.4 6.4 -10.7 67 67 A A H X S+ 0 0 0 -4,-2.7 4,-2.0 1,-0.2 -1,-0.2 0.759 111.2 55.6 -73.8 -29.4 -2.5 4.9 -7.3 68 68 A K H X S+ 0 0 83 -4,-1.6 4,-2.2 -5,-0.2 -1,-0.2 0.940 110.0 46.6 -61.6 -49.1 -3.8 8.2 -6.0 69 69 A E H X S+ 0 0 68 -4,-2.0 4,-2.2 1,-0.2 -2,-0.2 0.913 113.5 47.8 -59.8 -46.5 -6.1 8.5 -9.1 70 70 A L H X S+ 0 0 17 -4,-2.1 4,-1.6 1,-0.2 -1,-0.2 0.897 112.3 49.7 -61.8 -44.7 -7.3 4.9 -8.7 71 71 A A H <>S+ 0 0 6 -4,-2.0 5,-1.6 1,-0.2 4,-0.3 0.873 112.5 46.8 -61.2 -42.6 -8.0 5.4 -4.9 72 72 A Q H <5S+ 0 0 59 -4,-2.2 -2,-0.2 2,-0.2 -1,-0.2 0.849 109.2 53.8 -72.6 -37.0 -10.0 8.7 -5.5 73 73 A K H <5S+ 0 0 168 -4,-2.2 -1,-0.2 1,-0.2 -2,-0.2 0.848 115.1 41.1 -62.9 -37.1 -12.1 7.1 -8.4 74 74 A M T <5S- 0 0 49 -4,-1.6 -1,-0.2 -5,-0.2 -2,-0.2 0.538 104.3-140.3 -81.9 -13.2 -12.9 4.3 -5.9 75 75 A E T 5 + 0 0 183 -4,-0.3 2,-0.3 1,-0.2 -3,-0.2 0.700 47.3 154.0 53.7 25.8 -13.3 7.0 -3.2 76 76 A I < - 0 0 17 -5,-1.6 2,-1.2 1,-0.1 -1,-0.2 -0.619 58.0-104.6 -82.8 141.3 -11.7 4.5 -0.7 77 77 A D + 0 0 61 -25,-0.4 -23,-1.9 -2,-0.3 2,-0.3 -0.523 63.0 159.0 -74.2 92.9 -9.8 6.2 2.2 78 78 A V E -c 54 0A 22 -2,-1.2 2,-0.5 -25,-0.2 -23,-0.2 -0.865 39.5-154.0-124.1 147.1 -6.2 5.8 1.1 79 79 A R E -c 55 0A 10 -25,-2.2 -23,-2.3 -2,-0.3 2,-0.6 -0.997 16.3-160.2-114.1 120.3 -2.7 7.3 1.7 80 80 A T E +c 56 0A 11 -2,-0.5 2,-0.4 -25,-0.2 -23,-0.2 -0.922 15.1 179.2-105.1 113.3 -0.4 6.9 -1.3 81 81 A R E -c 57 0A 110 -25,-2.5 -23,-2.3 -2,-0.6 2,-0.4 -0.930 20.7-137.6-115.8 138.9 3.3 7.3 -0.2 82 82 A K E -c 58 0A 77 -2,-0.4 2,-0.4 -25,-0.2 -23,-0.2 -0.819 20.0-172.6 -96.9 137.3 6.4 7.0 -2.5 83 83 A V + 0 0 3 -25,-2.6 -2,-0.0 -2,-0.4 -26,-0.0 -0.992 23.1 179.3-131.2 135.0 9.5 5.1 -1.2 84 84 A T S S+ 0 0 117 -2,-0.4 -25,-0.1 1,-0.2 -1,-0.1 0.241 80.8 40.3-109.1 6.5 13.0 4.8 -2.9 85 85 A S S >> S- 0 0 36 1,-0.1 4,-1.3 -71,-0.1 3,-0.7 -0.982 80.3-122.8-159.0 139.9 14.3 2.6 0.0 86 86 A P H 3> S+ 0 0 41 0, 0.0 4,-2.4 0, 0.0 5,-0.2 0.860 108.5 61.4 -56.1 -40.3 12.8 -0.3 2.2 87 87 A D H 3> S+ 0 0 106 1,-0.2 4,-1.5 2,-0.2 5,-0.1 0.810 104.0 50.3 -59.5 -33.8 13.4 1.6 5.6 88 88 A E H <> S+ 0 0 83 -3,-0.7 4,-2.1 2,-0.2 -1,-0.2 0.906 109.9 49.4 -68.4 -43.8 11.0 4.4 4.4 89 89 A A H X S+ 0 0 0 -4,-1.3 4,-1.4 1,-0.2 -2,-0.2 0.899 112.1 49.2 -60.4 -41.6 8.3 1.7 3.4 90 90 A K H X S+ 0 0 49 -4,-2.4 4,-1.9 2,-0.2 -1,-0.2 0.830 108.3 54.2 -67.1 -37.9 8.7 0.2 6.9 91 91 A R H X S+ 0 0 128 -4,-1.5 4,-2.6 2,-0.2 5,-0.2 0.948 107.2 48.7 -61.4 -53.6 8.4 3.6 8.6 92 92 A W H X S+ 0 0 53 -4,-2.1 4,-2.2 1,-0.2 -1,-0.2 0.821 111.3 51.3 -58.1 -34.5 5.0 4.4 6.9 93 93 A I H X S+ 0 0 0 -4,-1.4 4,-1.4 2,-0.2 -1,-0.2 0.900 110.5 48.7 -69.8 -43.3 3.7 1.0 7.9 94 94 A K H X S+ 0 0 91 -4,-1.9 4,-2.4 2,-0.2 3,-0.4 0.955 115.7 42.9 -56.9 -53.2 4.8 1.5 11.6 95 95 A E H X S+ 0 0 72 -4,-2.6 4,-2.7 1,-0.2 6,-0.4 0.880 111.5 54.1 -65.4 -40.6 3.1 5.0 11.7 96 96 A F H <>S+ 0 0 3 -4,-2.2 5,-0.7 -5,-0.2 4,-0.5 0.790 112.6 46.2 -62.9 -30.5 -0.0 3.8 9.9 97 97 A S H <5S+ 0 0 29 -4,-1.4 -2,-0.2 -3,-0.4 -1,-0.2 0.937 114.7 44.7 -74.1 -50.9 -0.3 1.1 12.6 98 98 A E H <5S+ 0 0 133 -4,-2.4 -2,-0.2 1,-0.2 -3,-0.2 0.895 122.3 36.2 -64.5 -47.4 0.3 3.4 15.6 99 99 A E T <5S- 0 0 131 -4,-2.7 -1,-0.2 -5,-0.2 -3,-0.2 0.690 102.3-128.8 -74.6 -22.0 -2.0 6.3 14.4 100 100 A G T 5S- 0 0 14 -4,-0.5 -3,-0.2 -5,-0.3 -4,-0.1 0.796 81.3 -42.4 67.0 32.8 -4.5 3.8 13.0 101 101 A G S