==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=14-JUN-2013 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 28-MAY-13 4KY3 . COMPND 2 MOLECULE: DESIGNED PROTEIN OR327; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR A.KUZIN,M.SU,J.SEETHARAMAN,M.MAGLAQUI,R.XIAO,D.LEE,J.GLEIXNE . 480 3 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 23589.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 390 81.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(J) , SAME NUMBER PER 100 RESIDUES . 4 0.8 TOTAL NUMBER OF HYDROGEN BONDS IN PARALLEL BRIDGES, SAME NUMBER PER 100 RESIDUES . 144 30.0 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 . 5 1.0 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 . 1 0.2 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 . 26 5.4 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 29 6.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 169 35.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 12 2.5 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 1 0 4 4 3 0 0 0 0 0 0 0 0 0 0 0 0 RESIDUES PER ALPHA HELIX . 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 PARALLEL BRIDGES PER LADDER . 3 3 1 5 1 7 3 1 0 0 1 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 1 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 3 A D 0 0 120 0, 0.0 2,-0.3 0, 0.0 21,-0.2 0.000 360.0 360.0 360.0 -45.8 4.0 -28.1 -5.8 2 4 A I E -A 21 0A 4 19,-1.6 19,-1.9 2,-0.0 2,-0.2 -0.950 360.0-144.7-144.3 124.5 5.3 -25.5 -8.4 3 5 A Q E -A 20 0A 72 -2,-0.3 48,-1.7 48,-0.3 2,-0.3 -0.548 13.9-173.5 -88.0 147.3 3.3 -23.0 -10.5 4 6 A V E +AB 19 50A 1 15,-1.8 15,-3.3 46,-0.2 2,-0.4 -0.920 7.1 176.6-140.1 115.8 4.3 -22.0 -14.1 5 7 A Q E -AB 18 49A 62 44,-1.2 44,-1.8 -2,-0.3 2,-0.3 -0.908 9.8-176.8-109.3 149.7 2.7 -19.3 -16.3 6 8 A V E - B 0 48A 2 11,-1.5 2,-0.4 -2,-0.4 11,-0.4 -0.993 6.0-165.4-146.6 132.7 4.2 -18.5 -19.7 7 9 A N E - B 0 47A 27 40,-2.6 40,-1.5 -2,-0.3 2,-0.5 -0.976 9.2-178.3-129.2 124.5 3.2 -15.9 -22.2 8 10 A I E -CB 15 46A 1 7,-1.3 7,-1.4 -2,-0.4 2,-0.4 -0.987 10.6-174.3-111.6 126.1 4.1 -15.5 -25.9 9 11 A D E +CB 14 45A 41 36,-1.8 36,-1.5 -2,-0.5 35,-0.6 -0.971 19.4 154.6-118.5 135.2 2.7 -12.4 -27.6 10 12 A D - 0 0 38 3,-2.1 4,-0.2 -2,-0.4 -1,-0.1 0.371 59.6-106.8-135.0 -0.8 3.1 -11.9 -31.4 11 13 A N S S+ 0 0 111 2,-0.4 3,-0.1 1,-0.1 331,-0.1 0.948 115.2 28.5 56.4 92.9 0.2 -9.7 -32.4 12 14 A G S S+ 0 0 14 328,-0.1 330,-0.6 329,-0.1 2,-0.4 -0.091 123.5 55.9 116.0 -32.7 -1.9 -12.3 -34.3 13 15 A K E + D 0 341A 64 328,-0.2 -3,-2.1 326,-0.0 -2,-0.4 -0.999 63.3 164.6-129.4 128.6 -0.6 -15.2 -32.1 14 16 A N E -CD 9 340A 53 326,-2.3 326,-1.2 -2,-0.4 2,-0.3 -0.932 11.3-168.9-135.2 161.2 -0.8 -15.2 -28.3 15 17 A F E -C 8 0A 0 -7,-1.4 -7,-1.3 -2,-0.3 324,-0.2 -0.922 17.6-173.0-154.9 129.1 -0.4 -18.0 -25.7 16 18 A D - 0 0 60 -2,-0.3 -9,-0.2 -9,-0.2 2,-0.1 -0.418 17.2-179.3-117.6 61.0 -1.1 -18.5 -22.0 17 19 A Y - 0 0 11 -11,-0.4 -11,-1.5 320,-0.2 2,-0.4 -0.377 8.9-172.5 -52.3 122.9 0.4 -21.9 -21.2 18 20 A T E +A 5 0A 30 -13,-0.2 2,-0.2 -2,-0.1 -13,-0.2 -0.966 6.0 178.6-132.5 122.9 -0.2 -22.5 -17.4 19 21 A Y E -A 4 0A 15 -15,-3.3 -15,-1.8 -2,-0.4 2,-0.4 -0.684 31.7-157.4-118.6 159.1 1.2 -25.4 -15.5 20 22 A T E -A 3 0A 48 314,-1.5 2,-0.4 -2,-0.2 -17,-0.2 -0.871 21.6-175.9-128.9 106.6 1.5 -27.1 -12.2 21 23 A V E -A 2 0A 3 -19,-1.9 -19,-1.6 -2,-0.4 -2,-0.0 -0.828 4.7-176.3 -94.9 140.9 4.5 -29.3 -12.2 22 24 A T S S+ 0 0 77 -2,-0.4 -1,-0.1 -21,-0.2 -19,-0.0 0.756 78.1 37.4-109.7 -38.3 4.9 -31.3 -9.0 23 25 A T S S- 0 0 79 -21,-0.1 -2,-0.1 1,-0.0 0, 0.0 0.952 85.6-142.9 -77.1 -49.5 8.2 -33.1 -9.3 24 26 A E S > S+ 0 0 50 -22,-0.1 4,-0.8 0, 0.0 -1,-0.0 0.258 92.6 88.5 84.1 -1.7 10.2 -30.3 -11.1 25 27 A S H > S+ 0 0 93 2,-0.2 4,-0.9 3,-0.1 3,-0.2 0.799 90.4 52.0 -71.6 -37.3 11.8 -33.1 -13.0 26 28 A E H >> S+ 0 0 63 1,-0.2 4,-1.7 2,-0.2 3,-1.6 0.924 97.4 66.7 -56.1 -48.4 8.7 -32.2 -15.0 27 29 A L H 3> S+ 0 0 2 1,-0.3 4,-2.8 2,-0.2 5,-0.3 0.854 97.9 49.3 -49.3 -52.1 9.7 -28.5 -15.0 28 30 A Q H 3X S+ 0 0 126 -4,-0.8 4,-2.4 1,-0.2 -1,-0.3 0.833 108.7 57.1 -54.1 -33.3 12.8 -28.9 -17.1 29 31 A K H S+ 0 0 40 -4,-1.6 4,-1.6 -5,-0.2 5,-0.7 0.928 110.0 41.3 -62.0 -50.4 9.0 -24.1 -30.0 38 40 A I H <5S+ 0 0 11 -4,-1.9 -2,-0.2 1,-0.2 -1,-0.2 0.822 107.6 60.3 -73.2 -32.6 10.6 -20.7 -30.1 39 41 A K H <5S+ 0 0 119 -4,-2.6 -1,-0.2 -5,-0.2 -2,-0.2 0.890 119.0 34.0 -56.8 -38.6 13.7 -22.0 -31.9 40 42 A K H <5S+ 0 0 166 -4,-1.3 -2,-0.2 -5,-0.2 -3,-0.1 0.903 134.0 18.8 -72.9 -93.3 11.1 -23.0 -34.6 41 43 A Q T <5S- 0 0 110 -4,-1.6 -3,-0.2 -5,-0.1 -2,-0.1 0.799 95.1-143.9 -57.9 -37.8 8.3 -20.4 -34.8 42 44 A G < - 0 0 34 -5,-0.7 2,-0.2 -4,-0.1 -3,-0.1 0.805 8.6-134.9 72.9 111.0 10.3 -17.6 -33.0 43 45 A A - 0 0 12 1,-0.1 3,-0.1 -5,-0.0 -33,-0.1 -0.556 10.2-148.9 -95.6 159.1 8.4 -15.3 -30.7 44 46 A K S S+ 0 0 112 -35,-0.6 116,-1.6 1,-0.3 2,-0.4 0.877 86.8 18.0 -86.5 -50.2 8.6 -11.5 -30.4 45 47 A R E +BE 9 159A 55 -36,-1.5 -36,-1.8 114,-0.2 2,-0.3 -0.982 64.5 178.5-132.1 136.2 7.8 -11.4 -26.7 46 48 A V E -BE 8 158A 1 112,-1.9 112,-2.2 -2,-0.4 2,-0.3 -0.966 2.2-179.3-130.3 146.7 8.0 -14.0 -23.9 47 49 A R E -BE 7 157A 59 -40,-1.5 -40,-2.6 -2,-0.3 2,-0.4 -0.991 4.7-176.1-142.9 145.2 7.4 -13.8 -20.2 48 50 A I E -B 6 0A 0 108,-0.9 2,-0.3 -2,-0.3 108,-0.3 -0.919 5.8-172.7-146.1 119.4 7.7 -16.6 -17.6 49 51 A S E -B 5 0A 8 -44,-1.8 -44,-1.2 -2,-0.4 2,-0.4 -0.824 2.1-170.2-106.0 153.2 6.9 -16.8 -14.0 50 52 A I E -B 4 0A 0 104,-0.4 104,-1.8 -2,-0.3 2,-0.2 -0.963 16.6-142.9-138.5 122.5 7.7 -19.7 -11.7 51 53 A T E +F 153 0A 26 -48,-1.7 -48,-0.3 -2,-0.4 102,-0.2 -0.590 22.0 179.6 -92.2 147.0 6.2 -19.7 -8.2 52 54 A A E -F 152 0A 1 100,-0.6 100,-0.9 -2,-0.2 3,-0.1 -0.621 30.8-149.9-132.3-171.3 8.2 -21.0 -5.2 53 55 A R S S+ 0 0 164 1,-0.2 2,-0.3 98,-0.2 97,-0.2 0.296 78.0 55.0-146.4 -1.1 7.8 -21.4 -1.4 54 56 A S S > S- 0 0 35 98,-0.2 4,-2.4 1,-0.1 -1,-0.2 -0.991 73.3-128.6-142.2 144.1 11.4 -21.1 -0.3 55 57 A S H > S+ 0 0 24 -2,-0.3 4,-1.6 1,-0.2 82,-0.1 0.898 116.8 51.8 -54.2 -42.0 14.3 -18.5 -0.6 56 58 A K H > S+ 0 0 114 1,-0.2 4,-1.7 2,-0.2 -1,-0.2 0.925 107.8 50.3 -62.9 -44.0 16.4 -21.4 -1.8 57 59 A E H > S+ 0 0 17 1,-0.2 4,-2.4 2,-0.2 -1,-0.2 0.884 105.8 57.3 -60.3 -40.9 13.8 -22.4 -4.4 58 60 A A H X S+ 0 0 2 -4,-2.4 4,-1.9 1,-0.2 5,-0.3 0.875 104.7 52.3 -56.1 -42.8 13.7 -18.8 -5.6 59 61 A Y H X S+ 0 0 120 -4,-1.6 4,-1.7 -3,-0.2 -1,-0.2 0.923 109.5 47.9 -58.6 -48.4 17.4 -19.0 -6.3 60 62 A K H X S+ 0 0 68 -4,-1.7 4,-3.5 1,-0.2 -2,-0.2 0.951 110.5 53.6 -59.8 -46.8 17.1 -22.1 -8.4 61 63 A F H X S+ 0 0 0 -4,-2.4 4,-2.8 2,-0.2 -1,-0.2 0.814 107.8 43.2 -67.7 -43.0 14.3 -20.7 -10.4 62 64 A L H X S+ 0 0 12 -4,-1.9 4,-4.0 2,-0.2 -1,-0.2 0.897 116.0 52.1 -71.5 -34.3 15.7 -17.4 -11.7 63 65 A A H X S+ 0 0 28 -4,-1.7 4,-2.9 -5,-0.3 -2,-0.2 0.987 111.8 44.9 -53.5 -60.6 18.9 -19.2 -12.4 64 66 A I H X S+ 0 0 41 -4,-3.5 4,-1.8 1,-0.2 -2,-0.2 0.898 116.8 47.6 -47.5 -47.3 16.9 -21.9 -14.4 65 67 A L H X S+ 0 0 2 -4,-2.8 4,-2.3 2,-0.2 5,-0.3 0.907 108.2 53.8 -59.2 -47.2 15.0 -18.9 -15.9 66 68 A A H X S+ 0 0 45 -4,-4.0 4,-2.6 1,-0.2 -2,-0.2 0.933 106.5 52.6 -56.7 -46.3 18.3 -17.1 -16.7 67 69 A K H X S+ 0 0 134 -4,-2.9 4,-2.9 1,-0.2 5,-0.2 0.910 109.9 51.3 -55.4 -45.0 19.6 -20.2 -18.5 68 70 A V H X S+ 0 0 8 -4,-1.8 4,-2.7 -5,-0.2 -2,-0.2 0.971 113.1 38.7 -59.2 -62.2 16.5 -20.3 -20.6 69 71 A F H <>S+ 0 0 3 -4,-2.3 5,-2.6 1,-0.2 4,-0.3 0.865 116.5 56.2 -59.2 -33.1 16.3 -16.7 -21.8 70 72 A A H ><5S+ 0 0 70 -4,-2.6 3,-1.2 -5,-0.3 -1,-0.2 0.912 108.7 43.6 -64.9 -48.4 20.1 -16.9 -22.2 71 73 A E H 3<5S+ 0 0 83 -4,-2.9 -1,-0.2 1,-0.2 -2,-0.2 0.908 108.5 61.8 -60.3 -39.7 20.0 -19.9 -24.5 72 74 A L T 3<5S- 0 0 27 -4,-2.7 -1,-0.2 -5,-0.2 -2,-0.2 0.538 112.6-120.3 -65.0 -8.2 17.1 -18.2 -26.3 73 75 A G T < 5 + 0 0 52 -3,-1.2 2,-0.8 -4,-0.3 -3,-0.2 0.839 63.0 148.6 68.1 34.0 19.4 -15.3 -27.2 74 76 A Y < + 0 0 17 -5,-2.6 -1,-0.2 1,-0.2 86,-0.1 -0.861 9.4 158.1-104.7 100.2 17.2 -12.9 -25.4 75 77 A N + 0 0 131 -2,-0.8 2,-2.1 1,-0.2 -1,-0.2 0.671 56.2 82.5 -99.7 -20.4 19.4 -10.1 -24.0 76 78 A D E S+G 159 0A 88 83,-0.6 83,-1.4 2,-0.0 2,-0.2 -0.567 75.4 173.8 -81.3 75.0 16.8 -7.4 -23.6 77 79 A I E -G 158 0A 47 -2,-2.1 2,-0.3 81,-0.2 81,-0.2 -0.558 24.2-167.8-100.7 152.9 15.9 -9.0 -20.3 78 80 A N E -G 157 0A 81 79,-2.0 79,-2.2 -2,-0.2 2,-0.1 -0.874 8.6-165.4-148.0 102.4 13.5 -7.8 -17.6 79 81 A R E +G 156 0A 90 -2,-0.3 47,-0.5 48,-0.2 2,-0.2 -0.257 13.7 160.1 -95.0-179.6 13.2 -9.3 -14.1 80 82 A K E -G 155 0A 48 75,-0.8 75,-0.8 45,-0.2 2,-0.3 -0.862 18.4-156.2 171.4 140.3 10.7 -9.0 -11.3 81 83 A X E -G 154 0A 1 43,-1.3 2,-0.7 -2,-0.2 43,-0.4 -0.956 3.1-159.8-145.5 134.3 9.7 -10.9 -8.2 82 84 A T E -G 153 0A 11 71,-1.8 71,-1.8 -2,-0.3 2,-0.3 -0.876 11.3-159.4-113.9 100.5 6.4 -10.8 -6.4 83 85 A V E -GH 152 122A 1 39,-1.6 39,-1.9 -2,-0.7 2,-0.5 -0.601 4.8-158.2 -80.2 135.5 6.5 -12.0 -2.8 84 86 A R E -GH 151 121A 96 67,-3.1 67,-1.1 -2,-0.3 2,-0.4 -0.960 6.5-169.8-120.6 119.4 3.2 -13.2 -1.2 85 87 A F E -GH 150 120A 2 35,-2.2 35,-2.4 -2,-0.5 2,-0.4 -0.873 2.7-172.4-107.7 140.5 2.7 -13.2 2.6 86 88 A R E +GH 149 119A 116 63,-2.9 63,-4.1 -2,-0.4 2,-0.3 -0.997 22.5 122.9-135.2 131.4 -0.3 -14.9 4.3 87 89 A G - 0 0 18 31,-1.5 61,-0.1 -2,-0.4 6,-0.1 -0.919 54.4-120.5 179.8 156.0 -1.3 -14.8 8.0 88 90 A D S S+ 0 0 142 -2,-0.3 2,-0.9 1,-0.1 30,-0.2 0.874 91.0 79.3 -80.2 -39.7 -4.2 -13.9 10.3 89 91 A D > - 0 0 92 1,-0.2 4,-1.3 29,-0.1 3,-0.2 -0.589 63.1-165.5 -70.7 104.8 -2.6 -11.2 12.4 90 92 A L H > S+ 0 0 65 -2,-0.9 4,-1.3 1,-0.2 -1,-0.2 0.692 80.5 66.8 -71.1 -16.2 -2.8 -8.2 10.2 91 93 A E H >> S+ 0 0 119 2,-0.2 4,-2.6 1,-0.2 3,-0.7 0.985 102.5 41.3 -59.8 -63.1 -0.2 -6.4 12.4 92 94 A A H 3> S+ 0 0 7 1,-0.3 4,-1.9 2,-0.2 -2,-0.2 0.771 108.8 63.6 -62.5 -29.4 2.8 -8.6 11.7 93 95 A L H 3X S+ 0 0 0 -4,-1.3 4,-1.7 2,-0.2 -1,-0.3 0.908 108.9 39.1 -55.7 -47.6 1.7 -8.6 8.1 94 96 A E H X S+ 0 0 133 -4,-2.7 3,-1.7 -5,-0.2 4,-1.5 0.970 107.4 41.3 -46.7 -65.4 12.6 -0.8 3.0 103 105 A Q H 3< S+ 0 0 24 -4,-1.5 4,-0.5 1,-0.3 -1,-0.2 0.811 109.5 58.1 -61.8 -37.3 15.2 -3.3 1.7 104 106 A A H 3<>S+ 0 0 0 -4,-1.8 5,-0.9 1,-0.2 -1,-0.3 0.780 113.6 40.9 -60.3 -26.1 13.8 -3.3 -1.8 105 107 A R H <<5S+ 0 0 76 -3,-1.7 -2,-0.2 -4,-1.2 -1,-0.2 0.620 91.5 80.2-102.3 -15.2 14.5 0.4 -1.8 106 108 A K T <5S+ 0 0 139 -4,-1.5 2,-0.2 -5,-0.2 -1,-0.2 0.687 106.4 43.1 -58.8 -15.9 17.8 0.2 -0.0 107 109 A F T 5S- 0 0 78 -4,-0.5 2,-1.5 -5,-0.2 20,-0.1 -0.647 122.6 -81.0-115.9 179.7 18.6 -0.7 -3.6 108 110 A A T 5S+ 0 0 91 -2,-0.2 2,-0.4 2,-0.1 -3,-0.2 0.053 84.1 145.3 -71.3 35.1 17.3 1.0 -6.8 109 111 A G < - 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