#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj s ILE 3 N 0.00 -0.10 0.26 0.52 -0.00 -1.26 -5.11 121.20 115.50 3knj s ILE 3 Ca 0.00 -1.19 -0.30 0.00 -0.00 0.00 0.00 60.65 59.16 3knj s ILE 3 Cb 0.00 -0.95 -0.14 0.00 -0.00 0.00 0.00 42.46 41.37 3knj s ILE 3 CO 0.00 -0.77 1.25 0.35 -0.00 0.00 0.00 174.94 175.77 3knj n THR 4 N 4.47 1.36 -0.04 8.37 -2.24 -1.26 -4.75 114.28 120.19 3knj n THR 4 Ca 0.07 -0.34 0.24 0.00 -2.27 0.00 0.00 64.05 61.74 3knj n THR 4 Cb 0.41 -1.26 0.72 0.00 -2.10 0.00 0.00 70.33 68.11 3knj n THR 4 CO 0.00 0.00 0.00 0.07 -0.57 0.00 0.00 175.07 174.57 3knj h LYS 5 N 3.24 0.00 0.00 -0.78 2.10 -2.00 0.59 116.57 119.73 3knj h LYS 5 Ca -0.44 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.21 3knj h LYS 5 Cb 1.31 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.64 3knj h LYS 5 CO 0.69 0.00 0.00 0.39 -2.00 0.00 0.00 179.45 178.53 3knj n GLU 6 N -4.06 0.00 -0.28 0.07 4.71 -1.26 -1.02 120.64 118.80 3knj n GLU 6 Ca 0.12 0.24 0.21 0.00 -0.01 0.00 0.00 57.16 57.73 3knj n GLU 6 Cb 0.76 -1.17 0.40 0.00 -1.01 0.00 0.00 31.44 30.43 3knj n GLU 6 CO 0.00 0.00 0.00 0.39 0.09 0.00 0.00 177.13 177.61 3knj n GLU 7 N -1.22 -0.06 0.20 3.49 1.02 -0.77 0.22 120.64 123.53 3knj n GLU 7 Ca 0.00 1.19 -0.15 0.00 -0.02 0.00 0.00 57.16 58.19 3knj n GLU 7 Cb 0.00 -2.05 -0.07 0.00 -0.02 0.00 0.00 31.44 29.30 3knj n GLU 7 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 3knj h LYS 8 N 0.00 -0.50 -0.11 3.49 3.64 -0.86 -2.18 116.57 120.05 3knj h LYS 8 Ca 0.64 0.03 0.02 0.00 -1.27 0.00 0.00 60.65 60.07 3knj h LYS 8 Cb 1.57 0.11 -0.02 0.00 -0.41 0.00 0.00 32.23 33.49 3knj h LYS 8 CO -0.70 -0.33 0.01 1.96 -2.27 0.00 0.00 179.45 178.12 3knj h GLN 9 N -0.52 0.06 -0.90 1.90 1.08 0.45 -2.07 115.11 115.11 3knj h GLN 9 Ca -0.03 -0.00 0.11 0.00 -1.45 0.00 0.00 58.65 57.28 3knj h GLN 9 Cb 0.45 -0.01 -0.07 0.00 -0.05 0.00 0.00 27.48 27.80 3knj h GLN 9 CO 0.01 0.04 0.58 1.57 -0.95 0.00 0.00 178.83 180.08 3knj h LYS 10 N 0.06 0.81 -0.54 1.46 5.09 -1.13 0.60 116.57 122.92 3knj h LYS 10 Ca 0.05 -0.05 0.05 0.00 0.09 0.00 0.00 60.65 60.79 3knj h LYS 10 Cb 0.05 -0.18 -0.05 0.00 0.10 0.00 0.00 32.23 32.15 3knj h LYS 10 CO -0.07 0.54 0.28 0.28 -2.09 0.00 0.00 179.45 178.38 3knj h VAL 11 N 0.84 0.96 0.00 0.07 2.07 -0.78 -3.29 116.25 116.11 3knj h VAL 11 Ca 0.43 -0.18 0.00 0.00 0.82 0.00 0.00 66.70 67.77 3knj h VAL 11 Cb 0.51 0.38 0.00 0.00 -1.52 0.00 0.00 31.29 30.66 3knj h VAL 11 CO -0.19 0.10 0.00 -0.38 0.02 0.00 0.00 177.57 177.11 3knj n ILE 12 N -4.87 0.00 0.00 4.57 5.41 0.20 -3.04 119.36 121.63 3knj n ILE 12 Ca 0.05 1.15 0.00 0.00 1.00 0.00 0.00 62.75 64.95 3knj n ILE 12 Cb 0.14 -2.13 0.00 0.00 -0.71 0.00 0.00 39.64 36.94 3knj n ILE 12 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55 3knj n GLN 13 N -0.97 0.00 0.00 0.38 6.02 -0.39 -1.22 117.38 121.20 3knj n GLN 13 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.99 3knj n GLN 13 Cb 0.00 -1.34 0.00 0.00 1.02 0.00 0.00 30.24 29.92 3knj n GLN 13 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 177.06 174.14 3knj n GLU 14 N 2.53 0.00 -0.00 -1.09 4.07 -1.19 -4.90 120.64 120.06 3knj n GLU 14 Ca 0.00 0.00 0.10 0.00 -0.06 0.00 0.00 57.16 57.20 3knj n GLU 14 Cb 0.00 -0.07 -0.12 0.00 -0.06 0.00 0.00 31.44 31.19 3knj n GLU 14 CO 0.00 0.00 0.00 1.19 -0.06 0.00 0.00 177.13 178.26 3knj n PHE 15 N -2.27 0.00 -2.13 4.31 3.01 -0.36 -4.95 117.46 115.06 3knj n PHE 15 Ca 0.00 0.00 -0.39 0.00 1.01 0.00 0.00 57.45 58.07 3knj n PHE 15 Cb 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 39.48 39.45 3knj n PHE 15 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 3knj s ALA 16 N -2.96 3.16 0.10 4.37 0.00 -0.99 -4.26 121.76 121.18 3knj s ALA 16 Ca 0.07 1.12 -0.13 0.00 0.00 0.00 0.00 51.96 53.02 3knj s ALA 16 Cb 0.16 -3.45 -0.13 0.00 0.00 0.00 0.00 23.12 19.70 3knj s ALA 16 CO 0.85 -0.75 1.34 0.00 0.00 0.00 0.00 175.76 177.19 3knj h ARG 17 N 2.52 0.79 -4.17 0.00 2.47 -1.92 -3.47 114.38 110.59 3knj h ARG 17 Ca -0.49 -0.57 -0.14 0.00 -1.26 0.00 0.00 59.98 57.52 3knj h ARG 17 Cb 1.25 0.10 -0.17 0.00 -1.65 0.00 0.00 29.97 29.49 3knj h ARG 17 CO 0.62 1.19 -0.69 -0.59 0.56 0.00 0.00 179.97 181.06 3knj s PHE 18 N -3.92 0.45 -0.55 3.04 -0.12 -1.26 -5.03 117.98 110.59 3knj s PHE 18 Ca -0.11 -0.90 -0.22 0.00 -0.05 0.00 0.00 56.93 55.65 3knj s PHE 18 Cb 0.09 -0.33 -0.23 0.00 -0.63 0.00 0.00 43.02 41.92 3knj s PHE 18 CO 0.89 -0.32 1.69 -2.30 -0.05 0.00 0.00 175.22 175.13 3knj n PRO 19 N 0.57 0.05 0.00 1.99 -0.02 -1.26 -0.16 135.00 136.17 3knj n PRO 19 Ca -0.17 -1.15 0.00 0.00 -2.02 0.00 0.00 63.50 60.16 3knj n PRO 19 Cb 0.59 -2.92 0.00 0.00 -0.02 0.00 0.00 33.50 31.15 3knj n PRO 19 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 3knj n GLY 20 N 5.39 0.79 3.51 -1.23 0.00 -1.26 -5.09 105.19 107.29 3knj n GLY 20 Ca 0.34 -0.03 -0.40 0.00 0.00 0.00 0.00 46.02 45.93 3knj n GLY 20 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 3knj n ASP 21 N 0.00 0.49 -0.09 1.61 4.64 0.78 -4.74 116.55 119.23 3knj n ASP 21 Ca 0.00 0.08 -0.23 0.00 -1.38 0.00 0.00 54.79 53.26 3knj n ASP 21 Cb 0.00 -0.99 -0.12 0.00 -1.04 0.00 0.00 41.12 38.97 3knj n ASP 21 CO 0.00 0.00 0.00 0.35 -0.82 0.00 0.00 177.20 176.73 3knj n THR 22 N 7.52 1.57 0.00 5.18 -2.24 -1.26 -4.77 114.28 120.29 3knj n THR 22 Ca 0.63 -0.22 0.00 0.00 -2.27 0.00 0.00 64.05 62.19 3knj n THR 22 Cb 0.09 -1.94 0.00 0.00 -2.10 0.00 0.00 70.33 66.38 3knj n THR 22 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 3knj n GLY 23 N 1.52 1.08 0.59 3.38 0.00 -1.26 -4.84 105.19 105.65 3knj n GLY 23 Ca -0.37 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.65 3knj n GLY 23 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 3knj n SER 24 N 0.00 -3.36 0.21 1.61 2.88 -1.26 -3.78 113.62 109.91 3knj n SER 24 Ca 0.00 0.62 0.05 0.00 -1.33 0.00 0.00 58.87 58.21 3knj n SER 24 Cb 0.00 -1.22 0.44 0.00 -0.75 0.00 0.00 64.21 62.68 3knj n SER 24 CO 0.00 0.00 0.00 0.74 -1.23 0.00 0.00 175.04 174.55 3knj h THR 25 N 0.25 1.05 0.00 2.46 2.02 -1.99 -2.39 112.91 114.31 3knj h THR 25 Ca 0.00 -1.10 0.00 0.00 0.77 0.00 0.00 66.41 66.08 3knj h THR 25 Cb 0.23 1.62 0.00 0.00 -1.74 0.00 0.00 68.15 68.27 3knj h THR 25 CO 0.00 0.30 0.00 -0.62 0.37 0.00 0.00 175.52 175.57 3knj n GLU 26 N -3.93 0.00 -0.18 6.66 -0.58 -1.26 -3.31 120.64 118.04 3knj n GLU 26 Ca -0.02 0.00 0.25 0.00 -0.42 0.00 0.00 57.16 56.97 3knj n GLU 26 Cb 0.37 -0.52 0.38 0.00 -0.57 0.00 0.00 31.44 31.11 3knj n GLU 26 CO 0.00 0.00 0.00 0.28 -0.48 0.00 0.00 177.13 176.93 3knj n VAL 27 N -0.14 0.00 -0.07 2.62 0.31 -1.25 0.31 118.33 120.11 3knj n VAL 27 Ca 0.00 1.12 -0.14 0.00 -0.01 0.00 0.00 64.34 65.31 3knj n VAL 27 Cb 0.00 -2.01 -0.06 0.00 -0.91 0.00 0.00 33.84 30.86 3knj n VAL 27 CO 0.00 0.00 0.00 1.56 -1.32 0.00 0.00 176.83 177.07 3knj h GLN 28 N 0.00 0.57 0.39 5.55 4.20 -1.51 -2.62 115.11 121.69 3knj h GLN 28 Ca 0.43 -0.33 -0.02 0.00 0.06 0.00 0.00 58.65 58.80 3knj h GLN 28 Cb 2.61 0.03 0.00 0.00 0.30 0.00 0.00 27.48 30.42 3knj h GLN 28 CO -0.00 0.93 -0.21 0.28 -0.67 0.00 0.00 178.83 179.15 3knj h VAL 29 N 0.25 0.00 -0.82 -0.54 2.07 -0.14 -3.11 116.25 113.96 3knj h VAL 29 Ca 0.02 0.00 0.19 0.00 0.82 0.00 0.00 66.70 67.73 3knj h VAL 29 Cb 0.86 0.00 -0.15 0.00 -1.52 0.00 0.00 31.29 30.48 3knj h VAL 29 CO 0.07 0.00 -0.03 0.00 0.02 0.00 0.00 177.57 177.62 3knj h ALA 30 N -1.66 0.81 0.00 1.67 0.00 -1.63 0.56 119.26 119.00 3knj h ALA 30 Ca -0.05 0.28 0.00 0.00 0.00 0.00 0.00 54.91 55.13 3knj h ALA 30 Cb 0.43 0.50 0.00 0.00 0.00 0.00 0.00 17.79 18.72 3knj h ALA 30 CO 0.07 -0.44 0.00 -0.11 0.00 0.00 0.00 179.25 178.77 3knj n LEU 31 N -5.41 0.60 -0.11 0.00 7.94 -0.99 -1.49 117.00 117.54 3knj n LEU 31 Ca 0.15 0.70 -0.24 0.00 -1.11 0.00 0.00 56.01 55.51 3knj n LEU 31 Cb 0.52 -0.68 -0.11 0.00 0.53 0.00 0.00 43.42 43.68 3knj n LEU 31 CO 0.01 -0.72 -0.77 0.18 -1.11 0.00 0.00 177.39 174.98 3knj n LEU 32 N -2.21 1.94 -0.18 -1.96 4.77 0.18 -3.35 117.00 116.19 3knj n LEU 32 Ca 0.01 0.38 0.21 0.00 -0.03 0.00 0.00 56.01 56.58 3knj n LEU 32 Cb 0.14 -0.94 0.60 0.00 -2.33 0.00 0.00 43.42 40.89 3knj n LEU 32 CO 0.15 0.39 1.23 0.74 -1.33 0.00 0.00 177.39 178.57 3knj h THR 33 N -0.93 0.67 -0.11 -5.08 2.02 -0.76 0.34 112.91 109.06 3knj h THR 33 Ca -0.44 -0.08 -0.22 0.00 0.77 0.00 0.00 66.41 66.44 3knj h THR 33 Cb 1.43 0.42 0.01 0.00 -1.74 0.00 0.00 68.15 68.26 3knj h THR 33 CO -0.25 0.04 -0.80 0.25 0.37 0.00 0.00 175.52 175.13 3knj h LEU 34 N 0.23 0.79 -0.34 2.58 5.85 -1.41 -2.68 115.31 120.34 3knj h LEU 34 Ca 0.41 -0.54 0.00 0.00 0.84 0.00 0.00 57.88 58.59 3knj h LEU 34 Cb 1.25 -0.23 0.00 0.00 0.37 0.00 0.00 40.66 42.05 3knj h LEU 34 CO -0.09 1.32 0.00 0.54 -0.34 0.00 0.00 178.44 179.87 3knj n ARG 35 N -3.89 0.14 0.00 1.25 1.74 0.88 -3.11 116.66 113.68 3knj n ARG 35 Ca -0.07 0.30 0.00 0.00 -0.77 0.00 0.00 57.85 57.31 3knj n ARG 35 Cb 0.76 -1.74 0.00 0.00 -1.02 0.00 0.00 32.46 30.46 3knj n ARG 35 CO 0.00 0.00 0.00 -0.89 -1.52 0.00 0.00 177.63 175.22 3knj n ILE 36 N -2.00 0.00 -0.18 0.55 5.41 0.63 -2.65 119.36 121.12 3knj n ILE 36 Ca 0.04 0.41 -0.08 0.00 1.00 0.00 0.00 62.75 64.11 3knj n ILE 36 Cb 0.26 -1.16 -0.06 0.00 -0.71 0.00 0.00 39.64 37.97 3knj n ILE 36 CO 0.00 0.00 0.00 0.78 0.00 0.00 0.00 176.55 177.33 3knj h ASN 37 N 0.00 -1.25 -0.60 4.38 -0.26 -1.60 2.32 115.58 118.58 3knj h ASN 37 Ca 0.00 0.18 0.05 0.00 -0.56 0.00 0.00 56.30 55.97 3knj h ASN 37 Cb 0.00 0.54 -0.07 0.00 -1.06 0.00 0.00 38.32 37.72 3knj h ASN 37 CO 0.00 -0.19 -0.35 0.54 -1.06 0.00 0.00 177.43 176.37 3knj n ARG 38 N -4.37 -0.26 0.04 0.81 5.12 -1.18 0.11 116.66 116.92 3knj n ARG 38 Ca -0.00 0.99 -0.10 0.00 -1.93 0.00 0.00 57.85 56.80 3knj n ARG 38 Cb 0.18 -1.46 -0.04 0.00 -1.16 0.00 0.00 32.46 29.98 3knj n ARG 38 CO 0.00 0.00 0.00 1.25 -1.93 0.00 0.00 177.63 176.95 3knj h LEU 39 N 0.00 -0.46 -0.86 0.55 7.12 0.12 -3.02 115.31 118.76 3knj h LEU 39 Ca 0.10 0.07 0.17 0.00 0.13 0.00 0.00 57.88 58.35 3knj h LEU 39 Cb 0.24 0.20 -0.16 0.00 -0.53 0.00 0.00 40.66 40.41 3knj h LEU 39 CO -0.56 -0.21 -0.22 -1.28 -0.13 0.00 0.00 178.44 176.04 3knj h SER 40 N -0.24 -0.81 0.82 1.25 0.87 1.07 0.27 113.55 116.78 3knj h SER 40 Ca 0.06 0.26 -0.00 0.00 -1.23 0.00 0.00 61.79 60.88 3knj h SER 40 Cb 0.32 0.54 -0.00 0.00 -0.44 0.00 0.00 62.40 62.82 3knj h SER 40 CO -0.18 -0.28 -0.01 -0.33 -0.53 0.00 0.00 176.83 175.49 3knj h GLU 41 N -0.00 0.00 -0.07 2.24 3.07 -1.07 -1.58 114.58 117.16 3knj h GLU 41 Ca 0.41 0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 59.23 3knj h GLU 41 Cb 0.63 0.00 -0.00 0.00 -0.84 0.00 0.00 28.75 28.54 3knj h GLU 41 CO -0.89 0.01 -0.11 1.25 -1.40 0.00 0.00 179.01 177.88 3knj h HIS 42 N 0.00 0.25 -0.42 4.33 -0.00 -0.91 -3.14 115.15 115.25 3knj h HIS 42 Ca -0.00 -0.08 -0.04 0.00 -0.00 0.00 0.00 60.37 60.24 3knj h HIS 42 Cb 0.43 -0.05 -0.02 0.00 -0.00 0.00 0.00 27.41 27.77 3knj h HIS 42 CO 0.00 0.68 0.09 -0.07 -0.00 0.00 0.00 177.93 178.63 3knj h LEU 43 N -0.25 0.66 -1.89 0.26 3.38 -1.42 -0.62 115.31 115.42 3knj h LEU 43 Ca 0.01 -0.24 0.56 0.00 0.09 0.00 0.00 57.88 58.29 3knj h LEU 43 Cb 0.65 -0.17 -0.09 0.00 0.09 0.00 0.00 40.66 41.14 3knj h LEU 43 CO 0.02 0.73 1.33 0.50 0.09 0.00 0.00 178.44 181.11 3knj h LYS 44 N 0.55 0.00 0.00 1.13 3.64 -1.24 -2.09 116.57 118.56 3knj h LYS 44 Ca 0.13 -0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.51 3knj h LYS 44 Cb 0.34 -0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.16 3knj h LYS 44 CO 0.00 0.00 0.00 0.28 -2.27 0.00 0.00 179.45 177.47 3knj n VAL 45 N -4.08 0.00 -1.66 2.00 0.31 -0.75 -4.70 118.33 109.45 3knj n VAL 45 Ca 0.44 0.00 -0.24 0.00 -0.01 0.00 0.00 64.34 64.53 3knj n VAL 45 Cb 1.93 -0.50 -0.09 0.00 -0.91 0.00 0.00 33.84 34.27 3knj n VAL 45 CO 0.00 0.00 0.00 1.41 -1.32 0.00 0.00 176.83 176.92 3knj n HIS 46 N -0.67 1.61 1.71 3.52 8.25 -0.32 -4.70 115.22 124.63 3knj n HIS 46 Ca 0.00 -0.80 0.02 0.00 -0.26 0.00 0.00 57.72 56.68 3knj n HIS 46 Cb 0.00 -2.42 0.14 0.00 1.12 0.00 0.00 29.99 28.83 3knj n HIS 46 CO 0.00 0.00 0.00 0.36 0.64 0.00 0.00 176.34 177.34 3knj n LYS 47 N 8.11 0.85 -0.13 -0.41 2.85 -0.94 -2.34 118.16 126.16 3knj n LYS 47 Ca 0.44 0.00 0.07 0.00 -1.05 0.00 0.00 58.31 57.77 3knj n LYS 47 Cb 0.46 -1.09 0.13 0.00 -0.65 0.00 0.00 35.03 33.89 3knj n LYS 47 CO 0.00 0.00 0.00 1.63 -0.05 0.00 0.00 177.40 178.98 3knj n LYS 48 N -0.59 2.05 -3.23 -1.58 4.76 -1.26 -4.81 118.16 113.50 3knj n LYS 48 Ca 0.04 -2.37 -0.40 0.00 -2.87 0.00 0.00 58.31 52.70 3knj n LYS 48 Cb 0.02 -1.44 -0.01 0.00 -1.84 0.00 0.00 35.03 31.75 3knj n LYS 48 CO 0.00 0.00 0.00 -3.47 -1.37 0.00 0.00 177.40 172.56 3knj n ASP 49 N -0.94 5.55 -0.01 4.39 2.03 -0.99 -4.83 116.55 121.76 3knj n ASP 49 Ca 0.13 -3.29 0.02 0.00 0.52 0.00 0.00 54.79 52.17 3knj n ASP 49 Cb 0.59 -1.19 0.09 0.00 -0.72 0.00 0.00 41.12 39.89 3knj n ASP 49 CO 0.00 0.00 0.00 1.41 -1.92 0.00 0.00 177.20 176.69 3knj n HIS 50 N 1.73 0.00 -0.08 -0.67 8.25 -1.26 -2.59 115.22 120.60 3knj n HIS 50 Ca 0.25 -0.00 -0.07 0.00 -0.26 0.00 0.00 57.72 57.65 3knj n HIS 50 Cb 0.36 0.00 -0.02 0.00 1.12 0.00 0.00 29.99 31.45 3knj n HIS 50 CO 0.00 0.00 0.00 0.72 0.64 0.00 0.00 176.34 177.70 3knj n HIS 51 N -0.54 0.36 0.34 4.41 8.25 -1.26 -3.62 115.22 123.15 3knj n HIS 51 Ca 0.02 0.15 0.23 0.00 -0.26 0.00 0.00 57.72 57.87 3knj n HIS 51 Cb 0.01 -0.58 1.22 0.00 1.12 0.00 0.00 29.99 31.77 3knj n HIS 51 CO 0.00 0.00 0.00 0.77 0.64 0.00 0.00 176.34 177.75 3knj h SER 52 N -0.93 0.00 0.32 0.41 0.02 -1.99 -1.32 113.55 110.06 3knj h SER 52 Ca 0.00 0.00 -0.02 0.00 -0.84 0.00 0.00 61.79 60.93 3knj h SER 52 Cb 0.74 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.28 3knj h SER 52 CO 0.00 0.00 -0.15 -0.74 -1.14 0.00 0.00 176.83 174.80 3knj h HIS 53 N 0.00 -0.40 -0.69 3.45 6.17 -1.66 -2.19 115.15 119.83 3knj h HIS 53 Ca -0.00 -0.01 0.20 0.00 0.71 0.00 0.00 60.37 61.27 3knj h HIS 53 Cb 0.01 0.13 -0.03 0.00 2.52 0.00 0.00 27.41 30.04 3knj h HIS 53 CO 0.00 -0.06 0.65 -0.09 0.71 0.00 0.00 177.93 179.15 3knj h ARG 54 N -0.83 0.00 -0.44 5.26 9.65 -1.31 2.01 114.38 128.72 3knj h ARG 54 Ca -0.04 0.00 -0.07 0.00 -1.10 0.00 0.00 59.98 58.77 3knj h ARG 54 Cb 0.52 0.00 -0.02 0.00 -1.39 0.00 0.00 29.97 29.08 3knj h ARG 54 CO 0.07 0.00 0.02 0.78 2.80 0.00 0.00 179.97 183.64 3knj h GLY 55 N 0.00 0.82 0.39 2.80 0.00 -1.02 -1.97 103.07 104.10 3knj h GLY 55 Ca 0.33 -0.59 -0.02 0.00 0.00 0.00 0.00 47.33 47.05 3knj h GLY 55 CO -0.00 0.55 -0.21 -2.00 0.00 0.00 0.00 176.54 174.87 3knj h LEU 56 N 0.61 -0.52 -0.79 3.11 5.85 0.37 -0.79 115.31 123.14 3knj h LEU 56 Ca 0.13 0.02 0.14 0.00 0.84 0.00 0.00 57.88 59.01 3knj h LEU 56 Cb 0.46 0.14 -0.14 0.00 0.37 0.00 0.00 40.66 41.50 3knj h LEU 56 CO 0.02 -0.34 -0.26 0.18 -0.34 0.00 0.00 178.44 177.69 3knj n LEU 57 N -3.61 -0.41 0.17 2.25 4.77 -0.74 0.10 117.00 119.53 3knj n LEU 57 Ca -0.07 1.37 -0.16 0.00 -0.03 0.00 0.00 56.01 57.13 3knj n LEU 57 Cb 0.23 -0.36 -0.08 0.00 -2.33 0.00 0.00 43.42 40.87 3knj n LEU 57 CO 0.16 -1.27 0.57 0.24 -1.33 0.00 0.00 177.39 175.76 3knj h MET 58 N 0.00 -0.73 0.01 3.23 2.86 -1.06 -1.77 114.93 117.47 3knj h MET 58 Ca 0.32 0.05 0.03 0.00 -2.06 0.00 0.00 59.70 58.04 3knj h MET 58 Cb 0.52 0.17 -0.06 0.00 0.06 0.00 0.00 31.60 32.29 3knj h MET 58 CO -0.80 -0.49 -0.49 0.52 1.06 0.00 0.00 176.91 176.72 3knj h MET 59 N -0.76 -0.62 -0.98 1.72 2.86 0.22 -1.98 114.93 115.39 3knj h MET 59 Ca -0.01 0.04 0.24 0.00 -2.06 0.00 0.00 59.70 57.91 3knj h MET 59 Cb 0.74 0.14 -0.18 0.00 0.06 0.00 0.00 31.60 32.35 3knj h MET 59 CO -0.19 -0.41 -0.10 0.28 1.06 0.00 0.00 176.91 177.55 3knj n VAL 60 N -5.46 -0.41 0.23 -2.22 0.31 0.32 -1.02 118.33 110.07 3knj n VAL 60 Ca -0.07 2.20 -0.17 0.00 -0.01 0.00 0.00 64.34 66.29 3knj n VAL 60 Cb 0.39 -3.13 -0.09 0.00 -0.91 0.00 0.00 33.84 30.10 3knj n VAL 60 CO 0.00 0.00 0.00 1.23 -1.32 0.00 0.00 176.83 176.74 3knj h GLY 61 N 0.00 -1.13 -0.60 2.92 0.00 -0.55 -0.74 103.07 102.98 3knj h GLY 61 Ca 0.54 0.56 0.28 0.00 0.00 0.00 0.00 47.33 48.72 3knj h GLY 61 CO -0.96 -0.33 0.33 -1.61 0.00 0.00 0.00 176.54 173.97 3knj h GLN 62 N -0.88 0.18 0.32 4.80 4.15 -0.92 0.39 115.11 123.15 3knj h GLN 62 Ca -0.03 -0.01 -0.01 0.00 0.77 0.00 0.00 58.65 59.36 3knj h GLN 62 Cb 0.81 -0.04 -0.00 0.00 0.21 0.00 0.00 27.48 28.45 3knj h GLN 62 CO -0.13 0.12 -0.19 -0.09 -1.93 0.00 0.00 178.83 176.62 3knj h ARG 63 N 0.19 -0.45 -0.85 1.69 2.43 -0.83 -0.57 114.38 115.99 3knj h ARG 63 Ca 0.64 0.03 0.08 0.00 -0.81 0.00 0.00 59.98 59.92 3knj h ARG 63 Cb 1.41 0.10 -0.11 0.00 -0.42 0.00 0.00 29.97 30.95 3knj h ARG 63 CO -0.69 -0.30 -0.48 -2.13 -1.51 0.00 0.00 179.97 174.86 3knj n ARG 64 N -3.41 -0.35 -0.15 0.20 0.63 0.11 0.15 116.66 113.84 3knj n ARG 64 Ca -0.06 1.28 -0.04 0.00 -0.92 0.00 0.00 57.85 58.12 3knj n ARG 64 Cb 0.19 -1.89 0.03 0.00 0.45 0.00 0.00 32.46 31.24 3knj n ARG 64 CO 0.00 0.00 0.00 0.00 -2.51 0.00 0.00 177.63 175.12 3knj h ARG 65 N 0.00 -0.01 0.00 -0.14 -0.00 -0.66 1.27 114.38 114.84 3knj h ARG 65 Ca 0.15 0.00 -0.07 0.00 -0.50 0.00 0.00 59.98 59.57 3knj h ARG 65 Cb 0.37 0.00 -0.01 0.00 0.00 0.00 0.00 29.97 30.33 3knj h ARG 65 CO -0.80 -0.01 -0.33 -0.07 0.00 0.00 0.00 179.97 178.77 3knj h LEU 66 N -0.01 0.00 0.07 3.04 -0.00 0.15 -0.96 115.31 117.60 3knj h LEU 66 Ca 0.22 0.00 -0.00 0.00 -0.00 0.00 0.00 57.88 58.10 3knj h LEU 66 Cb 0.35 0.00 0.00 0.00 -0.00 0.00 0.00 40.66 41.01 3knj h LEU 66 CO -0.48 0.33 -0.03 -0.07 -0.00 0.00 0.00 178.44 178.18 3knj h LEU 67 N 0.00 -0.08 0.10 1.67 3.38 0.48 -3.08 115.31 117.78 3knj h LEU 67 Ca -0.00 -0.44 0.02 0.00 0.09 0.00 0.00 57.88 57.55 3knj h LEU 67 Cb 0.63 0.02 -0.05 0.00 0.09 0.00 0.00 40.66 41.35 3knj h LEU 67 CO 0.04 0.42 -0.45 -0.09 0.09 0.00 0.00 178.44 178.45 3knj h ARG 68 N -0.61 -0.65 -0.83 1.13 2.43 0.17 -2.52 114.38 113.50 3knj h ARG 68 Ca -0.01 0.04 0.12 0.00 -0.81 0.00 0.00 59.98 59.33 3knj h ARG 68 Cb 0.52 0.15 -0.14 0.00 -0.42 0.00 0.00 29.97 30.08 3knj h ARG 68 CO 0.02 -0.43 -0.41 -0.92 -1.51 0.00 0.00 179.97 176.71 3knj h TYR 69 N -0.67 -1.20 -0.11 2.20 3.20 -1.27 -1.96 116.97 117.16 3knj h TYR 69 Ca 0.02 0.10 0.04 0.00 3.14 0.00 0.00 58.73 62.03 3knj h TYR 69 Cb 0.70 0.64 -0.05 0.00 1.54 0.00 0.00 36.73 39.57 3knj h TYR 69 CO -0.40 -0.40 -0.16 1.25 -1.64 0.00 0.00 178.16 176.81 3knj h LEU 70 N -0.08 -0.50 -0.28 2.82 5.85 -1.38 -1.38 115.31 120.37 3knj h LEU 70 Ca 0.27 0.09 0.00 0.00 0.84 0.00 0.00 57.88 59.07 3knj h LEU 70 Cb 0.56 0.23 0.00 0.00 0.37 0.00 0.00 40.66 41.82 3knj h LEU 70 CO -0.86 -0.21 0.25 1.67 -0.34 0.00 0.00 178.44 178.95 3knj n GLN 71 N -5.30 0.03 -0.11 1.25 7.27 -0.74 0.14 117.38 119.91 3knj n GLN 71 Ca -0.03 0.38 -0.14 0.00 0.07 0.00 0.00 57.00 57.28 3knj n GLN 71 Cb 0.22 -1.84 -0.13 0.00 2.41 0.00 0.00 30.24 30.89 3knj n GLN 71 CO 0.00 0.00 0.00 -2.13 0.07 0.00 0.00 177.06 175.00 3knj n ARG 72 N -1.53 0.70 0.10 3.69 0.63 -0.57 -4.02 116.66 115.65 3knj n ARG 72 Ca -0.00 0.08 -0.11 0.00 -0.92 0.00 0.00 57.85 56.90 3knj n ARG 72 Cb 0.26 -1.50 -0.07 0.00 0.45 0.00 0.00 32.46 31.59 3knj n ARG 72 CO 0.00 0.00 0.00 0.93 -2.51 0.00 0.00 177.63 176.05 3knj h GLU 73 N 0.00 -0.30 -1.58 -0.14 4.39 0.18 -3.42 114.58 113.71 3knj h GLU 73 Ca -0.55 0.02 -0.41 0.00 0.34 0.00 0.00 59.36 58.77 3knj h GLU 73 Cb 2.02 0.07 -0.28 0.00 -0.10 0.00 0.00 28.75 30.46 3knj h GLU 73 CO -0.04 0.06 -0.79 -3.47 -1.16 0.00 0.00 179.01 173.61 3knj n ASP 74 N -5.00 -1.58 -0.39 1.42 4.64 0.13 -4.98 116.55 110.80 3knj n ASP 74 Ca -0.08 -2.72 0.32 0.00 -1.38 0.00 0.00 54.79 50.94 3knj n ASP 74 Cb 0.26 0.43 0.59 0.00 -1.04 0.00 0.00 41.12 41.36 3knj n ASP 74 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3knj h PRO 75 N 4.93 0.14 0.00 -0.67 0.13 -1.70 -1.56 132.00 133.27 3knj h PRO 75 Ca 0.12 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 3knj h PRO 75 Cb 0.98 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.08 3knj h PRO 75 CO 0.28 0.09 0.00 -1.91 -0.23 0.00 0.00 178.00 176.23 3knj n GLU 76 N -4.88 0.00 0.00 0.86 4.07 -1.26 -1.58 120.64 117.85 3knj n GLU 76 Ca 0.35 0.41 0.03 0.00 -0.06 0.00 0.00 57.16 57.89 3knj n GLU 76 Cb 1.26 -1.18 0.16 0.00 -0.06 0.00 0.00 31.44 31.63 3knj n GLU 76 CO 0.00 0.00 0.00 2.89 -0.06 0.00 0.00 177.13 179.96 3knj n ARG 77 N -1.35 0.15 0.17 5.31 1.85 -0.80 -1.92 116.66 120.08 3knj n ARG 77 Ca 0.00 0.06 -0.08 0.00 -1.00 0.00 0.00 57.85 56.84 3knj n ARG 77 Cb 0.00 -1.50 -0.04 0.00 -1.05 0.00 0.00 32.46 29.87 3knj n ARG 77 CO 0.00 0.00 0.00 -0.92 -0.01 0.00 0.00 177.63 176.70 3knj h TYR 78 N 0.00 -0.46 -0.32 2.89 3.20 -0.34 -1.95 116.97 120.00 3knj h TYR 78 Ca 0.00 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 61.90 3knj h TYR 78 Cb 0.01 0.15 -0.04 0.00 1.54 0.00 0.00 36.73 38.39 3knj h TYR 78 CO 0.00 -0.28 0.06 0.00 -1.64 0.00 0.00 178.16 176.29 3knj h ARG 79 N -0.91 0.17 0.00 1.82 3.08 -1.04 0.44 114.38 117.94 3knj h ARG 79 Ca -0.05 -0.01 0.00 0.00 0.07 0.00 0.00 59.98 59.99 3knj h ARG 79 Cb 0.38 -0.04 0.00 0.00 0.08 0.00 0.00 29.97 30.39 3knj h ARG 79 CO 0.08 0.11 0.22 0.00 -1.07 0.00 0.00 179.97 179.32 3knj n ALA 80 N -2.38 0.63 -0.31 0.04 0.00 -0.81 -0.46 120.51 117.23 3knj n ALA 80 Ca 0.00 0.04 0.00 0.00 0.00 0.00 0.00 53.44 53.49 3knj n ALA 80 Cb 0.14 -0.69 0.00 0.00 0.00 0.00 0.00 19.45 18.90 3knj n ALA 80 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 3knj n LEU 81 N -1.57 0.00 -0.43 0.00 7.94 0.13 -3.96 117.00 119.11 3knj n LEU 81 Ca -0.00 0.00 0.38 0.00 -1.11 0.00 0.00 56.01 55.28 3knj n LEU 81 Cb 0.23 -0.25 0.65 0.00 0.53 0.00 0.00 43.42 44.58 3knj n LEU 81 CO 0.02 -0.35 1.18 0.00 -1.11 0.00 0.00 177.39 177.13 3knj n ILE 82 N -2.15 -0.31 -0.01 1.96 0.00 0.25 0.11 119.36 119.21 3knj n ILE 82 Ca 0.00 1.89 -0.12 0.00 0.00 0.00 0.00 62.75 64.52 3knj n ILE 82 Cb 0.00 -3.08 -0.10 0.00 0.00 0.00 0.00 39.64 36.46 3knj n ILE 82 CO 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 176.55 176.47 3knj h GLU 83 N 0.00 -0.07 0.00 9.51 4.22 -0.98 1.73 114.58 128.99 3knj h GLU 83 Ca 0.88 0.00 0.00 0.00 0.08 0.00 0.00 59.36 60.32 3knj h GLU 83 Cb 2.67 0.02 0.00 0.00 0.50 0.00 0.00 28.75 31.94 3knj h GLU 83 CO -0.56 0.55 0.29 -0.22 -2.18 0.00 0.00 179.01 176.88 3knj h LYS 84 N -0.82 0.00 -0.00 1.92 3.64 0.69 2.67 116.57 124.68 3knj h LYS 84 Ca -0.01 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 3knj h LYS 84 Cb 0.65 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 32.47 3knj h LYS 84 CO 0.01 0.00 -0.68 1.28 -2.27 0.00 0.00 179.45 177.79 3knj n LEU 85 N -2.85 0.69 -2.88 5.20 4.77 0.28 -5.05 117.00 117.16 3knj n LEU 85 Ca -0.02 -0.50 -0.01 0.00 -0.03 0.00 0.00 56.01 55.45 3knj n LEU 85 Cb 0.33 0.00 -0.01 0.00 -2.33 0.00 0.00 43.42 41.42 3knj n LEU 85 CO 0.14 0.17 -0.48 0.61 -1.33 0.00 0.00 177.39 176.50 3knj n GLY 86 N 1.34 -2.73 0.70 -0.72 0.00 0.90 -5.00 105.19 99.67 3knj n GLY 86 Ca 0.03 0.49 -0.03 0.00 0.00 0.00 0.00 46.02 46.50 3knj n GLY 86 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3knj n ILE 87 N 1.22 0.00 -0.49 -0.61 5.41 0.04 -4.95 119.36 119.97 3knj n ILE 87 Ca -0.06 -0.40 0.00 0.00 1.00 0.00 0.00 62.75 63.29 3knj n ILE 87 Cb 0.25 0.23 0.00 0.00 -0.71 0.00 0.00 39.64 39.42 3knj n ILE 87 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 176.55 177.09 3knj n ARG 88 N -0.12 -1.40 0.00 0.38 1.74 -1.26 -4.91 116.66 111.09 3knj n ARG 88 Ca 0.00 1.03 0.00 0.00 -0.77 0.00 0.00 57.85 58.12 3knj n ARG 88 Cb 0.12 -1.15 0.00 0.00 -1.02 0.00 0.00 32.46 30.41 3knj n ARG 88 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52