==== Secondary Structure Definition by the program DSSP, updated CMBI version by ElmK / April 1,2000 ==== DATE=26-JAN-2011 . REFERENCE W. KABSCH AND C.SANDER, BIOPOLYMERS 22 (1983) 2577-2637 . HEADER DE NOVO PROTEIN 17-MAY-10 2XEN . COMPND 2 MOLECULE: NI1C MUT4; . SOURCE 2 ORGANISM_SCIENTIFIC: SYNTHETIC CONSTRUCT; . AUTHOR M.KRAMER,S.K.WETZEL,A.PLUCKTHUN,P.MITTL,M.GRUTTER . 91 1 0 0 0 TOTAL NUMBER OF RESIDUES, NUMBER OF CHAINS, NUMBER OF SS-BRIDGES(TOTAL,INTRACHAIN,INTERCHAIN) . 5146.0 ACCESSIBLE SURFACE OF PROTEIN (ANGSTROM**2) . 67 73.6 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 . 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 . 2 2.2 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-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 . 5 5.5 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+2), SAME NUMBER PER 100 RESIDUES . 12 13.2 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+3), SAME NUMBER PER 100 RESIDUES . 40 44.0 TOTAL NUMBER OF HYDROGEN BONDS OF TYPE O(I)-->H-N(I+4), SAME NUMBER PER 100 RESIDUES . 5 5.5 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 2 0 2 2 0 0 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 . 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 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 13 A D >> 0 0 152 0, 0.0 4,-1.1 0, 0.0 3,-0.6 0.000 360.0 360.0 360.0 93.5 -18.5 -16.5 25.4 2 14 A L H 3> + 0 0 54 1,-0.2 4,-2.2 2,-0.2 5,-0.2 0.731 360.0 71.3 -65.5 -21.8 -19.2 -13.0 24.1 3 15 A G H 3> S+ 0 0 5 2,-0.2 4,-1.7 1,-0.2 -1,-0.2 0.894 97.2 46.2 -59.6 -44.8 -17.4 -14.0 20.9 4 16 A K H <> S+ 0 0 134 -3,-0.6 4,-1.6 2,-0.2 -1,-0.2 0.861 111.4 52.5 -70.3 -35.7 -20.2 -16.3 19.7 5 17 A K H X S+ 0 0 108 -4,-1.1 4,-3.0 2,-0.2 -2,-0.2 0.899 108.3 50.9 -64.5 -41.8 -22.8 -13.7 20.5 6 18 A L H X S+ 0 0 0 -4,-2.2 4,-2.3 2,-0.2 5,-0.2 0.844 107.7 52.9 -64.4 -35.8 -20.8 -11.2 18.4 7 19 A L H X S+ 0 0 9 -4,-1.7 4,-1.7 2,-0.2 -1,-0.2 0.871 113.1 45.8 -64.2 -35.0 -20.7 -13.7 15.6 8 20 A E H X S+ 0 0 109 -4,-1.6 4,-1.7 2,-0.2 -2,-0.2 0.942 114.2 44.9 -75.2 -45.2 -24.4 -13.9 15.9 9 21 A A H <>S+ 0 0 0 -4,-3.0 5,-2.4 2,-0.2 4,-0.4 0.883 113.4 51.9 -64.0 -41.4 -25.2 -10.1 16.1 10 22 A A H ><5S+ 0 0 0 -4,-2.3 3,-1.9 3,-0.2 -1,-0.2 0.963 107.9 49.5 -61.7 -54.8 -22.8 -9.3 13.3 11 23 A R H 3<5S+ 0 0 121 -4,-1.7 -1,-0.2 1,-0.3 -2,-0.2 0.872 113.0 48.3 -49.7 -42.8 -24.3 -11.8 10.8 12 24 A A T 3<5S- 0 0 56 -4,-1.7 -1,-0.3 -5,-0.1 -2,-0.2 0.545 111.0-127.0 -75.9 -8.5 -27.8 -10.4 11.7 13 25 A G T < 5 + 0 0 23 -3,-1.9 2,-1.1 -4,-0.4 -3,-0.2 0.787 47.7 163.8 65.1 30.7 -26.4 -6.9 11.1 14 26 A Q >< - 0 0 93 -5,-2.4 4,-2.4 1,-0.2 -1,-0.2 -0.704 17.9-173.2 -85.7 101.6 -27.6 -5.6 14.5 15 27 A D H > S+ 0 0 61 -2,-1.1 4,-2.1 1,-0.2 5,-0.2 0.894 80.9 49.6 -60.8 -45.7 -25.7 -2.4 15.1 16 28 A D H > S+ 0 0 118 2,-0.2 4,-2.4 1,-0.2 -1,-0.2 0.954 114.6 41.2 -60.0 -55.9 -26.9 -1.9 18.7 17 29 A E H > S+ 0 0 59 1,-0.2 4,-2.7 2,-0.2 5,-0.2 0.896 112.4 56.4 -62.6 -42.2 -26.2 -5.4 20.0 18 30 A V H X S+ 0 0 0 -4,-2.4 4,-1.9 1,-0.2 -1,-0.2 0.922 111.1 43.4 -53.7 -48.2 -22.8 -5.5 18.2 19 31 A R H X S+ 0 0 122 -4,-2.1 4,-2.1 1,-0.2 -2,-0.2 0.880 112.3 51.7 -72.0 -36.5 -21.7 -2.3 19.9 20 32 A I H X S+ 0 0 102 -4,-2.4 4,-1.5 -5,-0.2 -1,-0.2 0.921 111.0 49.6 -62.0 -39.9 -23.0 -3.4 23.3 21 33 A L H <>S+ 0 0 17 -4,-2.7 5,-2.6 1,-0.2 -2,-0.2 0.878 111.0 48.3 -68.5 -37.5 -21.1 -6.7 23.0 22 34 A M H ><5S+ 0 0 38 -4,-1.9 3,-1.2 3,-0.2 -1,-0.2 0.851 109.1 53.2 -71.2 -36.1 -17.9 -5.0 22.0 23 35 A A H 3<5S+ 0 0 91 -4,-2.1 -1,-0.2 1,-0.2 -2,-0.2 0.816 104.9 55.2 -68.3 -29.8 -18.1 -2.6 24.9 24 36 A N T 3<5S- 0 0 121 -4,-1.5 -1,-0.2 -5,-0.2 -2,-0.2 0.380 131.4 -95.3 -83.8 4.8 -18.5 -5.5 27.3 25 37 A G T < 5 + 0 0 59 -3,-1.2 -3,-0.2 1,-0.2 -2,-0.1 0.615 59.9 171.9 96.3 15.8 -15.3 -6.9 25.9 26 38 A A < - 0 0 10 -5,-2.6 2,-0.7 -24,-0.1 -1,-0.2 -0.314 43.1-109.5 -57.4 134.1 -16.3 -9.4 23.1 27 39 A D > - 0 0 95 1,-0.2 3,-1.6 2,-0.1 -1,-0.1 -0.544 24.3-159.1 -67.8 109.9 -13.4 -10.6 21.1 28 40 A V T 3 S+ 0 0 16 -2,-0.7 11,-0.4 1,-0.3 -1,-0.2 0.761 91.9 53.3 -60.7 -24.6 -13.8 -8.9 17.7 29 41 A N T 3 S+ 0 0 62 8,-0.1 -1,-0.3 30,-0.1 -2,-0.1 0.037 79.0 142.2-100.7 25.8 -11.5 -11.7 16.2 30 42 A A < - 0 0 13 -3,-1.6 2,-0.4 -27,-0.1 -4,-0.0 -0.345 36.4-152.0 -64.8 146.5 -13.5 -14.6 17.6 31 43 A K - 0 0 112 6,-0.2 6,-0.2 7,-0.1 2,-0.1 -0.951 1.2-147.2-122.6 143.8 -13.9 -17.6 15.3 32 44 A D > - 0 0 63 4,-2.1 3,-2.0 -2,-0.4 -28,-0.0 -0.220 48.2 -67.7 -93.6-169.1 -16.6 -20.2 15.1 33 45 A K T 3 S+ 0 0 188 1,-0.3 -2,-0.0 2,-0.1 0, 0.0 0.900 133.8 39.6 -44.8 -56.4 -16.4 -24.0 14.2 34 46 A D T 3 S- 0 0 65 1,-0.1 32,-2.7 31,-0.1 -1,-0.3 0.264 124.1 -96.3 -87.2 13.1 -15.4 -23.5 10.6 35 47 A G S < S+ 0 0 12 -3,-2.0 2,-0.2 30,-0.3 -2,-0.1 0.615 73.3 151.9 85.9 13.4 -13.1 -20.6 11.3 36 48 A Y - 0 0 44 29,-0.1 -4,-2.1 4,-0.1 -1,-0.3 -0.538 26.8-158.4 -79.6 143.1 -15.7 -17.8 10.5 37 49 A T > - 0 0 4 -6,-0.2 4,-2.5 -2,-0.2 5,-0.2 -0.705 33.2-106.1-114.2 166.9 -15.4 -14.4 12.1 38 50 A P H > S+ 0 0 0 0, 0.0 4,-2.9 0, 0.0 5,-0.3 0.926 124.3 50.8 -58.9 -42.1 -17.8 -11.6 12.8 39 51 A L H > S+ 0 0 2 -11,-0.4 4,-2.7 1,-0.2 5,-0.2 0.950 110.3 49.3 -53.9 -52.1 -16.1 -9.6 10.0 40 52 A H H > S+ 0 0 5 1,-0.2 4,-2.3 2,-0.2 -1,-0.2 0.890 115.4 43.4 -54.9 -44.9 -16.5 -12.6 7.7 41 53 A L H X S+ 0 0 14 -4,-2.5 4,-2.0 2,-0.2 -2,-0.2 0.931 114.4 46.6 -74.1 -48.4 -20.2 -13.1 8.5 42 54 A A H <>S+ 0 0 0 -4,-2.9 5,-2.7 -5,-0.2 4,-0.4 0.925 114.5 51.1 -54.9 -46.5 -21.2 -9.4 8.4 43 55 A A H ><5S+ 0 0 2 -4,-2.7 3,-1.3 -5,-0.3 -2,-0.2 0.935 109.7 47.5 -57.8 -51.7 -19.3 -9.1 5.1 44 56 A R H 3<5S+ 0 0 78 -4,-2.3 -1,-0.2 1,-0.3 -2,-0.2 0.864 112.4 49.6 -59.5 -36.3 -20.9 -12.1 3.5 45 57 A E T 3<5S- 0 0 66 -4,-2.0 -1,-0.3 -5,-0.1 -2,-0.2 0.471 115.5-119.9 -83.5 -2.8 -24.4 -10.8 4.5 46 58 A G T < 5 + 0 0 30 -3,-1.3 2,-1.2 -4,-0.4 -3,-0.2 0.822 57.0 155.1 70.1 34.0 -23.5 -7.5 3.1 47 59 A H >< + 0 0 58 -5,-2.7 4,-1.9 1,-0.2 -1,-0.2 -0.742 13.9 176.6 -92.7 91.4 -23.8 -5.4 6.3 48 60 A L H > S+ 0 0 57 -2,-1.2 4,-2.2 1,-0.2 -1,-0.2 0.879 73.8 52.4 -68.2 -41.3 -21.5 -2.6 5.4 49 61 A E H > S+ 0 0 88 1,-0.2 4,-2.2 2,-0.2 -1,-0.2 0.916 110.2 48.6 -59.4 -46.5 -22.1 -0.5 8.5 50 62 A I H > S+ 0 0 3 1,-0.2 4,-2.6 2,-0.2 -1,-0.2 0.889 108.3 55.1 -62.0 -42.2 -21.3 -3.4 10.8 51 63 A V H X S+ 0 0 0 -4,-1.9 4,-3.3 2,-0.2 -1,-0.2 0.930 107.7 49.0 -55.7 -48.9 -18.2 -4.2 8.8 52 64 A E H X S+ 0 0 76 -4,-2.2 4,-3.0 2,-0.2 5,-0.2 0.933 111.4 49.3 -56.7 -50.5 -16.9 -0.6 9.4 53 65 A V H X S+ 0 0 13 -4,-2.2 4,-1.0 2,-0.2 -1,-0.2 0.918 113.8 46.0 -54.0 -47.6 -17.6 -0.8 13.1 54 66 A L H ><>S+ 0 0 0 -4,-2.6 5,-1.9 1,-0.2 3,-0.8 0.943 112.4 51.1 -64.0 -46.1 -15.8 -4.1 13.3 55 67 A L H ><5S+ 0 0 24 -4,-3.3 3,-1.9 1,-0.3 -2,-0.2 0.915 106.8 53.5 -56.5 -45.2 -12.9 -2.7 11.2 56 68 A K H 3<5S+ 0 0 166 -4,-3.0 -1,-0.3 1,-0.3 -2,-0.2 0.740 105.8 55.4 -64.0 -21.8 -12.5 0.3 13.4 57 69 A A T <<5S- 0 0 53 -4,-1.0 -1,-0.3 -3,-0.8 -2,-0.2 0.287 128.8 -92.4 -97.3 11.5 -12.2 -2.0 16.4 58 70 A G T < 5 + 0 0 50 -3,-1.9 -3,-0.2 1,-0.2 -2,-0.1 0.677 58.7 174.1 95.1 18.9 -9.3 -4.0 15.0 59 71 A A < - 0 0 10 -5,-1.9 2,-0.8 -8,-0.1 -1,-0.2 -0.356 38.5-114.9 -57.8 132.6 -11.1 -6.8 13.2 60 72 A D > - 0 0 69 1,-0.2 3,-1.2 2,-0.1 -1,-0.1 -0.625 25.5-168.3 -77.8 110.5 -8.5 -8.9 11.3 61 73 A V T 3 S+ 0 0 9 -2,-0.8 10,-0.6 1,-0.2 11,-0.5 0.815 85.5 57.1 -63.9 -30.7 -9.2 -8.6 7.6 62 74 A N T 3 S+ 0 0 103 8,-0.1 2,-0.3 9,-0.1 -1,-0.2 0.363 73.5 127.7 -88.6 5.9 -6.8 -11.4 6.8 63 75 A A < - 0 0 10 -3,-1.2 8,-0.3 1,-0.1 2,-0.3 -0.450 47.2-149.5 -68.2 128.0 -8.4 -14.0 9.0 64 76 A Q - 0 0 111 -2,-0.3 6,-0.2 6,-0.1 2,-0.1 -0.706 4.5-138.6-100.9 146.3 -9.1 -17.2 7.1 65 77 A D > - 0 0 14 4,-1.9 3,-2.1 -2,-0.3 -30,-0.3 -0.238 52.1 -77.6 -80.5-174.7 -11.8 -19.9 7.5 66 78 A K T 3 S+ 0 0 140 -32,-2.7 -31,-0.1 1,-0.3 -2,-0.0 0.642 133.8 55.2 -64.3 -10.8 -11.1 -23.6 7.2 67 79 A F T 3 S- 0 0 121 -33,-0.3 -1,-0.3 2,-0.1 3,-0.1 0.232 119.9-105.9-105.1 13.1 -11.0 -23.2 3.4 68 80 A G S < S+ 0 0 28 -3,-2.1 2,-0.2 1,-0.2 -2,-0.1 0.485 75.7 139.3 77.7 5.6 -8.4 -20.4 3.4 69 81 A K - 0 0 92 3,-0.0 -4,-1.9 4,-0.0 -1,-0.2 -0.570 33.7-160.9 -91.2 146.5 -11.0 -17.7 2.6 70 82 A T > - 0 0 14 -2,-0.2 4,-1.9 -6,-0.2 5,-0.2 -0.603 39.3 -96.9-112.4 175.1 -11.3 -14.2 4.0 71 83 A A H > S+ 0 0 3 -10,-0.6 4,-1.6 -8,-0.3 5,-0.1 0.864 126.1 53.0 -54.1 -38.6 -13.9 -11.5 4.3 72 84 A F H > S+ 0 0 72 -11,-0.5 4,-2.2 2,-0.2 -1,-0.2 0.916 104.6 54.3 -67.0 -43.0 -12.3 -10.0 1.1 73 85 A D H > S+ 0 0 52 1,-0.2 4,-2.4 2,-0.2 -2,-0.2 0.902 110.1 45.0 -60.0 -44.4 -12.6 -13.2 -0.9 74 86 A I H X S+ 0 0 37 -4,-1.9 4,-2.0 2,-0.2 6,-0.2 0.852 109.7 56.1 -71.4 -32.5 -16.3 -13.7 -0.3 75 87 A S H <>S+ 0 0 1 -4,-1.6 5,-2.7 -5,-0.2 4,-0.5 0.926 111.8 43.8 -59.5 -46.5 -17.0 -10.0 -1.1 76 88 A I H ><5S+ 0 0 71 -4,-2.2 3,-1.5 3,-0.2 -2,-0.2 0.941 112.6 50.9 -62.6 -50.5 -15.3 -10.4 -4.4 77 89 A D H 3<5S+ 0 0 119 -4,-2.4 -1,-0.2 1,-0.3 -2,-0.2 0.834 111.8 48.7 -60.8 -31.1 -17.0 -13.7 -5.2 78 90 A N T 3<5S- 0 0 100 -4,-2.0 -1,-0.3 -5,-0.2 -2,-0.2 0.575 112.8-120.6 -83.0 -10.1 -20.3 -12.1 -4.4 79 91 A G T < 5 + 0 0 43 -3,-1.5 2,-1.3 -4,-0.5 -3,-0.2 0.721 63.5 145.0 75.9 23.1 -19.6 -9.2 -6.6 80 92 A N >< + 0 0 48 -5,-2.7 4,-2.1 -6,-0.2 3,-0.4 -0.683 16.4 169.3 -94.5 84.0 -20.0 -6.7 -3.7 81 93 A E H > S+ 0 0 113 -2,-1.3 4,-2.5 1,-0.2 5,-0.2 0.827 70.4 60.6 -70.1 -35.3 -17.3 -4.2 -4.9 82 94 A D H > S+ 0 0 116 1,-0.2 4,-1.7 -3,-0.2 -1,-0.2 0.903 111.6 41.3 -53.2 -41.5 -18.2 -1.5 -2.4 83 95 A L H > S+ 0 0 0 -3,-0.4 4,-2.6 2,-0.2 -2,-0.2 0.915 110.7 55.7 -76.6 -43.4 -17.4 -4.0 0.4 84 96 A A H X S+ 0 0 4 -4,-2.1 4,-2.5 1,-0.2 -2,-0.2 0.897 109.3 47.3 -56.5 -44.8 -14.3 -5.4 -1.2 85 97 A E H X S+ 0 0 113 -4,-2.5 4,-2.8 2,-0.2 -1,-0.2 0.924 109.8 52.3 -63.8 -46.7 -12.8 -1.9 -1.5 86 98 A I H X S+ 0 0 33 -4,-1.7 4,-1.4 -5,-0.2 -2,-0.2 0.915 113.5 45.3 -51.0 -46.7 -13.6 -1.1 2.1 87 99 A L H X S+ 0 0 0 -4,-2.6 4,-0.9 2,-0.2 -2,-0.2 0.891 110.5 53.6 -66.2 -39.8 -11.9 -4.3 3.2 88 100 A Q H >< S+ 0 0 104 -4,-2.5 3,-0.7 1,-0.2 -2,-0.2 0.925 107.7 50.9 -61.1 -44.2 -8.9 -3.6 0.9 89 101 A K H 3< S+ 0 0 138 -4,-2.8 -1,-0.2 1,-0.2 -2,-0.2 0.820 111.9 46.6 -64.5 -31.4 -8.4 -0.2 2.4 90 102 A A H 3< 0 0 55 -4,-1.4 -1,-0.2 -5,-0.2 -29,-0.2 0.609 360.0 360.0 -85.2 -11.5 -8.4 -1.6 6.0 91 103 A A << 0 0 82 -4,-0.9 -31,-0.1 -3,-0.7 -3,-0.0 -0.318 360.0 360.0 -66.6 360.0 -6.0 -4.5 5.3