==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=31-DEC-2009 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 30-MAR-06 2GJH . COMPND 2 MOLECULE: DESIGNED PROTEIN; . SOURCE 2 EXPRESSION_SYSTEM: ESCHERICHIA COLI; . AUTHOR G.DANTAS . 114 2 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 8502.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 76 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 . 30 26.3 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 1.8 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 . 9 7.9 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 4 3.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 30 26.3 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 0 0 0 0 0 0 2 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 2 1 2 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 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 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 2 A E 0 0 137 0, 0.0 2,-0.5 0, 0.0 48,-0.5 0.000 360.0 360.0 360.0 40.0 1.9 -1.2 0.1 2 3 A R E -A 48 0A 136 46,-0.2 2,-0.5 2,-0.0 46,-0.2 -0.783 360.0-163.8 -92.7 124.1 5.1 -2.6 1.5 3 4 A V E +A 47 0A 6 44,-1.7 44,-3.0 -2,-0.5 2,-0.4 -0.929 10.0 177.0-112.1 124.8 7.4 -4.2 -1.1 4 5 A R E -AB 46 66A 67 62,-1.0 62,-2.5 -2,-0.5 2,-0.5 -0.991 7.0-171.4-130.1 130.5 10.3 -6.5 -0.0 5 6 A I E -AB 45 65A 1 40,-2.1 40,-3.2 -2,-0.4 2,-0.5 -0.978 4.7-162.8-125.0 125.5 12.7 -8.4 -2.3 6 7 A S E -AB 44 64A 22 58,-2.6 58,-2.6 -2,-0.5 2,-0.4 -0.921 6.1-165.1-110.6 124.3 15.2 -11.0 -1.1 7 8 A I E -AB 43 63A 10 36,-2.3 36,-1.2 -2,-0.5 2,-0.7 -0.900 7.3-155.0-110.9 135.4 18.1 -12.1 -3.3 8 9 A T E + B 0 62A 46 54,-2.6 54,-1.1 -2,-0.4 2,-0.2 -0.882 25.0 165.6-112.4 102.4 20.2 -15.2 -2.7 9 10 A A - 0 0 19 -2,-0.7 52,-0.1 32,-0.3 3,-0.1 -0.649 44.4-117.7-110.7 168.8 23.7 -14.9 -4.2 10 11 A R S S+ 0 0 155 -2,-0.2 2,-0.3 1,-0.1 -1,-0.1 0.966 95.9 18.5 -69.0 -54.8 26.9 -16.9 -3.7 11 12 A T S > S- 0 0 46 1,-0.1 4,-1.9 -3,-0.0 3,-0.5 -0.784 79.8-113.0-117.4 161.8 29.0 -14.1 -2.3 12 13 A K H > S+ 0 0 144 -2,-0.3 4,-2.9 1,-0.2 5,-0.2 0.891 117.6 57.3 -57.9 -41.3 28.2 -10.7 -0.7 13 14 A K H > S+ 0 0 117 1,-0.2 4,-1.6 2,-0.2 -1,-0.2 0.853 105.8 51.7 -58.7 -35.7 29.7 -8.9 -3.8 14 15 A E H > S+ 0 0 31 -3,-0.5 4,-0.9 2,-0.2 -2,-0.2 0.956 112.6 42.4 -66.6 -52.2 27.3 -10.8 -6.0 15 16 A A H >X S+ 0 0 6 -4,-1.9 4,-2.4 1,-0.2 3,-0.8 0.894 111.0 56.9 -61.8 -41.3 24.2 -9.8 -4.0 16 17 A E H 3X S+ 0 0 120 -4,-2.9 4,-2.0 1,-0.3 -1,-0.2 0.880 100.1 58.7 -57.9 -39.7 25.4 -6.3 -3.7 17 18 A K H 3X S+ 0 0 153 -4,-1.6 4,-0.7 1,-0.2 -1,-0.3 0.826 110.5 43.2 -59.7 -32.2 25.7 -6.0 -7.4 18 19 A F H S+ 0 0 1 -4,-2.5 5,-3.4 -5,-0.2 4,-0.5 0.903 111.6 49.7 -66.9 -42.4 12.5 1.2 -6.5 27 28 A A H ><5S+ 0 0 39 -4,-2.3 3,-1.2 1,-0.2 5,-0.4 0.922 111.8 47.0 -62.6 -45.9 13.4 4.9 -6.6 28 29 A E H 3<5S+ 0 0 144 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.699 110.0 55.9 -69.3 -18.9 12.1 5.3 -10.2 29 30 A L T 3<5S- 0 0 59 -4,-0.9 -1,-0.3 -5,-0.2 -2,-0.2 0.531 123.7-104.7 -89.5 -8.0 9.0 3.5 -9.1 30 31 A G T < 5S+ 0 0 40 -3,-1.2 20,-0.5 -4,-0.5 -3,-0.2 0.523 89.2 120.9 96.3 7.5 8.4 5.9 -6.3 31 32 A Y < + 0 0 23 -5,-3.4 17,-0.4 -6,-0.2 -4,-0.2 -0.107 40.3 163.0 -94.3 35.7 9.6 3.6 -3.5 32 33 A N + 0 0 115 -5,-0.4 16,-0.4 -6,-0.2 -8,-0.0 0.007 47.6 50.0 -49.9 161.1 12.3 6.0 -2.5 33 34 A D S S- 0 0 107 1,-0.1 2,-0.2 14,-0.1 15,-0.2 0.990 75.9-174.6 68.8 62.7 13.9 5.6 1.0 34 35 A I - 0 0 37 13,-0.1 2,-0.5 -11,-0.1 13,-0.2 -0.628 13.0-151.3 -91.1 149.1 14.7 1.8 0.8 35 36 A N E -C 46 0A 97 11,-3.2 11,-2.4 -2,-0.2 2,-0.4 -0.977 4.2-155.5-125.3 123.5 16.2 -0.2 3.7 36 37 A V E -C 45 0A 85 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.805 7.9-170.9 -99.6 136.0 18.4 -3.2 3.2 37 38 A T E -C 44 0A 58 7,-2.5 7,-1.4 -2,-0.4 2,-0.4 -0.954 2.1-172.8-130.7 114.2 18.6 -5.9 5.9 38 39 A W E -C 43 0A 176 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.849 4.5-178.0-107.8 141.4 21.2 -8.7 5.8 39 40 A D - 0 0 131 3,-1.9 2,-1.5 -2,-0.4 3,-0.5 -0.848 66.3 -38.5-141.8 102.1 21.4 -11.7 8.1 40 41 A G S S- 0 0 61 -2,-0.3 -2,-0.1 1,-0.2 3,-0.0 -0.630 128.0 -22.2 88.3 -83.9 24.1 -14.2 7.8 41 42 A D S S+ 0 0 124 -2,-1.5 2,-0.4 -30,-0.0 -32,-0.3 0.105 115.4 92.9-149.2 21.1 24.5 -14.5 4.0 42 43 A T - 0 0 59 -3,-0.5 -3,-1.9 -34,-0.1 2,-0.5 -0.981 53.4-157.9-126.1 131.9 21.2 -13.3 2.7 43 44 A V E -AC 7 38A 34 -36,-1.2 -36,-2.3 -2,-0.4 2,-0.4 -0.919 9.8-176.7-111.6 130.3 20.3 -9.8 1.7 44 45 A T E -AC 6 37A 21 -7,-1.4 -7,-2.5 -2,-0.5 2,-0.3 -0.986 14.9-145.4-129.7 126.0 16.7 -8.5 1.6 45 46 A V E -AC 5 36A 12 -40,-3.2 -40,-2.1 -2,-0.4 2,-0.5 -0.702 11.4-161.9 -90.8 138.2 15.6 -5.0 0.4 46 47 A E E +AC 4 35A 63 -11,-2.4 -11,-3.2 -2,-0.3 2,-0.3 -0.972 15.4 168.2-124.5 121.1 12.6 -3.3 2.0 47 48 A G E -A 3 0A 5 -44,-3.0 -44,-1.7 -2,-0.5 2,-0.3 -0.866 17.0-150.6-128.9 163.4 10.8 -0.4 0.4 48 49 A Q E -A 2 0A 107 -16,-0.4 2,-0.4 -17,-0.4 -46,-0.2 -0.898 7.7-139.9-131.3 160.5 7.5 1.5 0.9 49 50 A L - 0 0 39 -48,-0.5 -18,-0.1 -2,-0.3 3,-0.1 -0.963 5.9-157.4-124.6 139.6 5.0 3.4 -1.3 50 51 A E - 0 0 143 -20,-0.5 -19,-0.0 -2,-0.4 -1,-0.0 -0.191 66.2 -75.1-104.8 39.6 3.3 6.7 -0.6 51 52 A G - 0 0 25 -50,-0.1 -1,-0.3 2,-0.0 0, 0.0 0.321 47.8 -93.1 81.5 145.9 0.4 6.0 -3.0 52 53 A G + 0 0 64 -3,-0.1 3,-0.2 2,-0.1 -2,-0.1 0.969 62.7 146.2 -54.7 -87.2 0.4 6.1 -6.8 53 54 A S - 0 0 72 1,-0.2 -3,-0.0 0, 0.0 -2,-0.0 0.286 52.1-123.5 63.3 161.3 -0.7 9.7 -7.7 54 55 A L + 0 0 165 2,-0.0 -1,-0.2 0, 0.0 -2,-0.1 0.002 62.3 130.0-128.1 26.5 0.5 11.6 -10.7 55 56 A E - 0 0 132 -3,-0.2 2,-0.3 1,-0.0 0, 0.0 0.135 32.9-173.2 -67.6-170.0 1.9 14.7 -9.0 56 57 A H 0 0 168 0, 0.0 -2,-0.0 0, 0.0 -1,-0.0 -0.968 360.0 360.0-176.9 167.3 5.3 16.2 -9.5 57 58 A H 0 0 242 -2,-0.3 0, 0.0 0, 0.0 0, 0.0 -0.184 360.0 360.0-135.4 360.0 7.8 18.8 -8.4 58 !* 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 59 2 B E 0 0 93 0, 0.0 48,-1.2 0, 0.0 2,-0.4 0.000 360.0 360.0 360.0 39.8 26.7 -19.3 -10.5 60 3 B R E - D 0 106A 140 46,-0.2 2,-0.5 2,-0.0 46,-0.2 -0.757 360.0-160.9 -92.8 131.9 23.0 -19.6 -9.9 61 4 B V E - D 0 105A 1 44,-2.4 44,-3.0 -2,-0.4 2,-0.4 -0.950 9.4-179.4-116.7 128.5 21.0 -16.5 -9.0 62 5 B R E -BD 8 104A 74 -54,-1.1 -54,-2.6 -2,-0.5 2,-0.5 -0.988 2.8-175.3-130.4 126.5 17.6 -16.6 -7.4 63 6 B I E -BD 7 103A 1 40,-2.1 40,-3.2 -2,-0.4 2,-0.5 -0.978 5.3-164.6-125.0 125.5 15.4 -13.6 -6.4 64 7 B S E -BD 6 102A 17 -58,-2.6 -58,-2.6 -2,-0.5 2,-0.4 -0.930 5.0-163.7-112.4 125.6 12.1 -13.9 -4.5 65 8 B I E -BD 5 101A 9 36,-2.3 36,-1.3 -2,-0.5 2,-0.7 -0.898 7.9-154.1-110.8 135.4 9.7 -10.9 -4.4 66 9 B T E +B 4 0A 43 -62,-2.5 -62,-1.0 -2,-0.4 2,-0.2 -0.836 27.3 164.7-110.8 95.3 6.8 -10.6 -1.9 67 10 B A - 0 0 18 -2,-0.7 -64,-0.1 32,-0.3 3,-0.1 -0.586 45.4-116.4-105.0 168.8 4.1 -8.3 -3.3 68 11 B R S S+ 0 0 225 -2,-0.2 2,-0.2 1,-0.1 -1,-0.1 0.975 94.6 11.9 -67.2 -57.1 0.5 -7.8 -2.3 69 12 B T S > S- 0 0 59 1,-0.1 4,-2.0 -3,-0.0 3,-0.3 -0.750 79.9-107.3-119.8 167.7 -1.1 -9.0 -5.6 70 13 B K H > S+ 0 0 148 -2,-0.2 4,-3.0 1,-0.2 5,-0.2 0.889 118.9 57.9 -59.7 -40.6 0.1 -10.9 -8.6 71 14 B K H > S+ 0 0 117 1,-0.2 4,-1.4 2,-0.2 -1,-0.2 0.868 106.6 49.6 -58.1 -37.9 -0.1 -7.7 -10.7 72 15 B E H > S+ 0 0 78 -3,-0.3 4,-1.0 2,-0.2 3,-0.3 0.955 113.7 43.0 -66.7 -52.0 2.3 -6.0 -8.3 73 16 B A H >X S+ 0 0 6 -4,-2.0 4,-2.4 1,-0.2 3,-0.5 0.873 109.1 59.7 -62.0 -38.4 4.9 -8.8 -8.3 74 17 B E H 3X S+ 0 0 127 -4,-3.0 4,-2.1 1,-0.3 -1,-0.2 0.882 99.5 56.8 -57.9 -39.9 4.5 -9.1 -12.1 75 18 B K H 3X S+ 0 0 141 -4,-1.4 4,-0.9 -3,-0.3 -1,-0.3 0.842 110.2 45.1 -60.9 -34.0 5.6 -5.5 -12.5 76 19 B F H S+ 0 0 0 -4,-2.5 5,-3.4 -5,-0.2 3,-0.2 0.901 113.6 49.7 -71.9 -42.5 19.2 -10.6 -15.7 85 28 B A H ><5S+ 0 0 44 -4,-2.6 3,-1.5 1,-0.2 5,-0.4 0.919 111.4 48.0 -62.5 -45.3 19.3 -10.7 -19.5 86 29 B E H 3<5S+ 0 0 143 -4,-3.1 -1,-0.2 1,-0.3 -2,-0.2 0.695 108.9 56.5 -69.0 -18.4 21.6 -7.7 -19.7 87 30 B L T 3<5S- 0 0 58 -4,-0.6 -1,-0.3 -5,-0.3 -2,-0.2 0.432 123.9-104.6 -91.6 -0.9 23.8 -9.4 -17.1 88 31 B G T < 5S+ 0 0 27 -3,-1.5 20,-0.7 -4,-0.2 -3,-0.2 0.590 88.0 123.9 88.2 11.4 24.1 -12.5 -19.4 89 32 B Y < + 0 0 12 -5,-3.4 17,-0.4 -6,-0.2 -4,-0.2 -0.095 37.8 161.2 -94.8 34.7 21.7 -14.5 -17.2 90 33 B N + 0 0 108 -5,-0.4 16,-0.5 -6,-0.2 -8,-0.0 0.002 47.0 51.5 -50.7 161.6 19.4 -15.2 -20.2 91 34 B D S S- 0 0 109 1,-0.1 2,-0.2 14,-0.1 15,-0.2 0.977 75.6-176.0 70.6 58.2 16.9 -18.1 -20.0 92 35 B I - 0 0 41 13,-0.1 2,-0.5 -11,-0.1 13,-0.2 -0.596 13.2-151.9 -88.2 148.8 15.3 -17.1 -16.7 93 36 B N E -E 104 0A 98 11,-3.1 11,-2.4 -2,-0.2 2,-0.4 -0.979 3.5-155.9-125.9 124.2 12.7 -19.3 -15.0 94 37 B V E -E 103 0A 81 -2,-0.5 2,-0.4 9,-0.2 9,-0.2 -0.818 8.7-173.1-100.9 135.4 9.9 -18.0 -12.8 95 38 B T E -E 102 0A 71 7,-2.4 7,-1.6 -2,-0.4 2,-0.4 -0.952 1.5-172.9-132.3 114.1 8.2 -20.2 -10.2 96 39 B W E -E 101 0A 181 -2,-0.4 2,-0.3 5,-0.2 5,-0.2 -0.840 4.6-176.8-107.6 142.9 5.3 -19.0 -8.1 97 40 B D - 0 0 143 3,-2.0 2,-1.4 -2,-0.4 3,-0.4 -0.830 66.8 -37.8-142.0 100.0 3.7 -20.9 -5.2 98 41 B G S S- 0 0 64 -2,-0.3 -2,-0.1 1,-0.2 3,-0.1 -0.642 128.3 -22.1 90.8 -83.0 0.6 -19.5 -3.5 99 42 B D S S+ 0 0 133 -2,-1.4 2,-0.4 -30,-0.0 -32,-0.3 0.131 116.4 90.5-149.1 18.5 1.3 -15.8 -3.5 100 43 B T - 0 0 44 -3,-0.4 -3,-2.0 -34,-0.1 2,-0.4 -0.981 54.1-158.2-126.2 132.0 5.0 -15.6 -3.8 101 44 B V E -DE 65 96A 29 -36,-1.3 -36,-2.3 -2,-0.4 2,-0.4 -0.914 7.6-172.8-111.9 132.7 7.1 -15.4 -7.1 102 45 B T E -DE 64 95A 17 -7,-1.6 -7,-2.4 -2,-0.4 2,-0.3 -0.984 12.5-146.6-128.3 125.3 10.7 -16.3 -7.3 103 46 B V E -DE 63 94A 14 -40,-3.2 -40,-2.1 -2,-0.4 2,-0.5 -0.706 10.6-162.4 -91.3 138.7 12.9 -15.8 -10.4 104 47 B E E +DE 62 93A 63 -11,-2.4 -11,-3.1 -2,-0.3 2,-0.3 -0.972 14.8 169.0-125.4 119.9 15.7 -18.3 -11.2 105 48 B G E -D 61 0A 2 -44,-3.0 -44,-2.4 -2,-0.5 2,-0.4 -0.902 16.6-155.6-129.0 158.0 18.5 -17.4 -13.5 106 49 B Q E -D 60 0A 80 -16,-0.5 2,-0.4 -17,-0.4 -46,-0.2 -0.992 8.7-143.9-135.3 141.0 21.9 -19.0 -14.5 107 50 B L - 0 0 26 -48,-1.2 3,-0.3 -2,-0.4 -18,-0.2 -0.849 4.3-156.9-106.2 139.2 25.1 -17.5 -16.0 108 51 B E S S+ 0 0 161 -20,-0.7 -1,-0.1 -2,-0.4 -19,-0.1 -0.148 87.8 29.4-103.3 36.9 27.3 -19.2 -18.5 109 52 B G S S+ 0 0 59 1,-0.2 -1,-0.2 -50,-0.1 2,-0.1 -0.040 88.2 89.4 168.5 77.6 30.4 -17.2 -17.6 110 53 B G + 0 0 33 -3,-0.3 2,-0.3 0, 0.0 -1,-0.2 -0.498 33.9 150.0 176.1 109.1 31.0 -15.9 -14.1 111 54 B S - 0 0 83 -2,-0.1 2,-0.6 2,-0.0 0, 0.0 -0.971 41.3-130.5-144.9 158.0 32.6 -17.3 -11.1 112 55 B L - 0 0 94 -2,-0.3 0, 0.0 2,-0.1 0, 0.0 -0.549 34.5-170.8-109.1 65.6 34.6 -16.2 -8.0 113 56 B E + 0 0 177 -2,-0.6 2,-0.2 2,-0.1 -2,-0.0 -0.170 16.4 153.3 -55.2 147.6 37.6 -18.5 -8.1 114 57 B H 0 0 179 0, 0.0 -2,-0.1 0, 0.0 0, 0.0 -0.781 360.0 360.0-179.3 132.6 39.9 -18.4 -5.1 115 58 B H 0 0 244 -2,-0.2 -2,-0.1 0, 0.0 0, 0.0 -0.289 360.0 360.0 54.1 360.0 42.3 -20.8 -3.3