#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj s ILE 4 N 0.00 1.47 0.20 -0.18 1.01 -1.17 -1.95 121.20 120.59 3knj s ILE 4 Ca 0.00 -2.33 -0.15 0.00 0.00 0.00 0.00 60.65 58.17 3knj s ILE 4 Cb 0.00 -2.05 -0.08 0.00 0.01 0.00 0.00 42.46 40.34 3knj s ILE 4 CO 0.00 -0.81 0.63 -0.60 0.00 0.00 0.00 174.94 174.16 3knj s ARG 5 N 0.65 4.05 -0.10 2.79 3.52 -0.43 -2.54 118.95 126.89 3knj s ARG 5 Ca 0.15 0.61 -0.02 0.00 -0.13 0.00 0.00 55.73 56.33 3knj s ARG 5 Cb -0.22 -2.81 0.04 0.00 -1.56 0.00 0.00 34.95 30.39 3knj s ARG 5 CO -0.06 0.39 0.04 0.96 -0.81 0.00 0.00 175.30 175.82 3knj s ILE 6 N -1.59 0.15 -0.11 4.11 -4.36 -1.17 -1.71 121.20 116.53 3knj s ILE 6 Ca 0.43 0.07 -0.17 0.00 -0.26 0.00 0.00 60.65 60.72 3knj s ILE 6 Cb -0.14 -0.49 -0.04 0.00 1.25 0.00 0.00 42.46 43.03 3knj s ILE 6 CO 0.20 0.06 0.44 -0.54 0.24 0.00 0.00 174.94 175.34 3knj s LYS 7 N 2.05 4.27 0.18 0.37 -0.14 -1.25 -3.03 119.74 122.20 3knj s LYS 7 Ca 0.04 0.39 0.10 0.00 -1.36 0.00 0.00 55.97 55.13 3knj s LYS 7 Cb -0.14 -3.41 -0.04 0.00 -1.68 0.00 0.00 37.83 32.57 3knj s LYS 7 CO -0.06 0.24 -0.20 -0.51 -0.76 0.00 0.00 175.35 174.06 3knj s LEU 8 N 0.36 2.45 0.00 3.17 1.43 -0.59 -2.96 118.68 122.55 3knj s LEU 8 Ca 0.24 -0.88 0.00 0.00 -1.03 0.00 0.00 54.13 52.46 3knj s LEU 8 Cb -0.15 -0.97 0.00 0.00 0.03 0.00 0.00 46.19 45.10 3knj s LEU 8 CO 0.10 0.03 0.00 0.54 0.23 0.00 0.00 176.35 177.24 3knj n ARG 9 N 0.21 0.00 0.00 1.70 1.74 -0.97 -1.18 116.66 118.17 3knj n ARG 9 Ca -0.12 0.00 0.00 0.00 -0.77 0.00 0.00 57.85 56.96 3knj n ARG 9 Cb 0.57 0.00 0.00 0.00 -1.02 0.00 0.00 32.46 32.01 3knj n ARG 9 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knj n GLY 10 N 0.00 -0.14 0.00 -0.13 0.00 -1.26 -4.51 105.19 99.14 3knj n GLY 10 Ca 0.00 -2.24 0.00 0.00 0.00 0.00 0.00 46.02 43.78 3knj n GLY 10 CO 0.00 0.00 0.00 0.69 0.00 0.00 0.00 173.32 174.01 3knj n PHE 11 N 0.00 0.00 -4.66 1.61 0.99 -1.26 -2.91 117.46 111.23 3knj n PHE 11 Ca 0.00 0.00 -0.33 0.00 -0.00 0.00 0.00 57.45 57.12 3knj n PHE 11 Cb 0.00 0.00 -0.14 0.00 -1.00 0.00 0.00 39.48 38.34 3knj n PHE 11 CO 0.00 0.00 0.00 0.34 -0.00 0.00 0.00 176.76 177.10 3knj s ASP 12 N -0.34 4.22 -0.16 4.37 3.68 -1.26 -4.85 116.67 122.33 3knj s ASP 12 Ca 0.00 -0.28 -0.00 0.00 2.13 0.00 0.00 52.55 54.40 3knj s ASP 12 Cb 0.00 -1.66 0.14 0.00 -1.45 0.00 0.00 42.92 39.95 3knj s ASP 12 CO 0.00 0.16 1.80 0.00 0.13 0.00 0.00 175.17 177.26 3knj n HIS 13 N 3.56 0.85 0.00 -5.34 1.44 -1.26 -1.41 115.22 113.06 3knj n HIS 13 Ca -0.18 -1.36 0.00 0.00 -2.01 0.00 0.00 57.72 54.17 3knj n HIS 13 Cb 0.53 -0.67 0.00 0.00 0.12 0.00 0.00 29.99 29.97 3knj n HIS 13 CO 0.00 0.00 0.00 1.63 -2.81 0.00 0.00 176.34 175.16 3knj n LYS 14 N 0.63 0.00 0.14 -1.40 5.02 -1.26 -4.72 118.16 116.57 3knj n LYS 14 Ca 0.17 0.00 0.01 0.00 -2.02 0.00 0.00 58.31 56.47 3knj n LYS 14 Cb 0.62 -0.41 0.11 0.00 -0.02 0.00 0.00 35.03 35.33 3knj n LYS 14 CO 0.00 0.00 0.00 1.79 -0.52 0.00 0.00 177.40 178.67 3knj h THR 15 N 0.00 1.13 -0.68 -0.18 1.35 -1.92 -0.08 112.91 112.52 3knj h THR 15 Ca 0.00 -2.26 -0.26 0.00 -0.55 0.00 0.00 66.41 63.33 3knj h THR 15 Cb 0.07 2.33 -0.16 0.00 -1.73 0.00 0.00 68.15 68.67 3knj h THR 15 CO 0.00 0.58 0.33 -0.11 -0.25 0.00 0.00 175.52 176.07 3knj n LEU 16 N -3.41 5.60 0.10 3.87 -0.00 -0.50 -3.58 117.00 119.08 3knj n LEU 16 Ca 0.00 -2.93 0.00 0.00 -0.00 0.00 0.00 56.01 53.08 3knj n LEU 16 Cb 0.70 -0.73 0.00 0.00 -0.00 0.00 0.00 43.42 43.39 3knj n LEU 16 CO 0.41 0.80 0.00 -0.67 -0.00 0.00 0.00 177.39 177.93 3knj n ASP 17 N -0.33 0.25 0.00 1.96 2.03 -0.93 -4.68 116.55 114.84 3knj n ASP 17 Ca 0.39 0.34 0.13 0.00 0.52 0.00 0.00 54.79 56.16 3knj n ASP 17 Cb 1.29 0.14 0.62 0.00 -0.72 0.00 0.00 41.12 42.45 3knj n ASP 17 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 3knj n ALA 18 N -3.40 2.26 -0.03 -1.67 0.00 -0.09 -2.10 120.51 115.48 3knj n ALA 18 Ca 0.00 -0.11 0.01 0.00 0.00 0.00 0.00 53.44 53.34 3knj n ALA 18 Cb 0.00 -1.42 -0.14 0.00 0.00 0.00 0.00 19.45 17.89 3knj n ALA 18 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.50 176.37 3knj n SER 19 N -1.34 0.19 -1.02 0.00 3.41 -1.23 -4.17 113.62 109.45 3knj n SER 19 Ca 0.11 0.08 0.09 0.00 -0.26 0.00 0.00 58.87 58.89 3knj n SER 19 Cb 0.23 1.24 0.22 0.00 -0.26 0.00 0.00 64.21 65.65 3knj n SER 19 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3knj n ALA 20 N -2.46 2.33 0.73 7.33 0.00 -1.13 -3.87 120.51 123.45 3knj n ALA 20 Ca -0.15 -1.12 0.08 0.00 0.00 0.00 0.00 53.44 52.24 3knj n ALA 20 Cb 0.83 -0.72 -0.10 0.00 0.00 0.00 0.00 19.45 19.47 3knj n ALA 20 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 3knj n GLN 21 N 1.19 1.47 -0.07 0.00 7.27 -0.89 -4.28 117.38 122.06 3knj n GLN 21 Ca 0.18 -0.01 -0.14 0.00 0.07 0.00 0.00 57.00 57.10 3knj n GLN 21 Cb 0.53 -1.29 -0.12 0.00 2.41 0.00 0.00 30.24 31.78 3knj n GLN 21 CO 0.00 0.00 0.00 -0.22 0.07 0.00 0.00 177.06 176.91 3knj h LYS 22 N 0.00 0.00 -2.24 3.69 3.11 -1.72 -3.31 116.57 116.10 3knj h LYS 22 Ca 0.00 0.00 -0.05 0.00 -2.81 0.00 0.00 60.65 57.79 3knj h LYS 22 Cb 0.41 0.00 -0.02 0.00 -1.00 0.00 0.00 32.23 31.63 3knj h LYS 22 CO 0.00 0.93 0.02 -0.89 -2.81 0.00 0.00 179.45 176.70 3knj n ILE 23 N -4.60 1.30 0.00 2.00 5.41 -1.25 0.43 119.36 122.64 3knj n ILE 23 Ca -0.12 -0.52 0.00 0.00 1.00 0.00 0.00 62.75 63.11 3knj n ILE 23 Cb 0.47 -1.51 0.00 0.00 -0.71 0.00 0.00 39.64 37.89 3knj n ILE 23 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 3knj n VAL 24 N 2.24 0.00 0.56 1.39 0.31 -1.25 -4.78 118.33 116.79 3knj n VAL 24 Ca 0.11 0.00 0.06 0.00 -0.01 0.00 0.00 64.34 64.50 3knj n VAL 24 Cb 0.37 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.24 3knj n VAL 24 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 3knj n GLU 25 N -0.17 2.97 -1.51 5.55 1.02 0.17 -3.70 120.64 124.97 3knj n GLU 25 Ca 0.00 -0.06 -0.20 0.00 -0.02 0.00 0.00 57.16 56.88 3knj n GLU 25 Cb 0.00 -1.07 0.09 0.00 -0.02 0.00 0.00 31.44 30.44 3knj n GLU 25 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 3knj n ALA 26 N -1.19 5.03 0.00 0.62 0.00 0.14 -4.52 120.51 120.59 3knj n ALA 26 Ca 0.03 -3.55 0.00 0.00 0.00 0.00 0.00 53.44 49.92 3knj n ALA 26 Cb 0.19 -0.70 0.00 0.00 0.00 0.00 0.00 19.45 18.94 3knj n ALA 26 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 3knj n ALA 27 N -0.88 0.00 1.19 0.00 0.00 -1.26 -4.77 120.51 114.79 3knj n ALA 27 Ca 0.44 0.00 0.05 0.00 0.00 0.00 0.00 53.44 53.93 3knj n ALA 27 Cb 0.91 0.00 0.29 0.00 0.00 0.00 0.00 19.45 20.65 3knj n ALA 27 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 3knj n ARG 28 N -0.34 0.59 -0.09 0.00 1.74 -1.24 -0.59 116.66 116.73 3knj n ARG 28 Ca 0.00 0.00 0.06 0.00 -0.77 0.00 0.00 57.85 57.14 3knj n ARG 28 Cb 0.00 -1.26 0.10 0.00 -1.02 0.00 0.00 32.46 30.28 3knj n ARG 28 CO 0.00 0.00 0.00 -2.13 -1.52 0.00 0.00 177.63 173.98 3knj n ARG 29 N -0.76 1.71 0.05 5.56 0.63 -1.26 -4.72 116.66 117.87 3knj n ARG 29 Ca 0.07 -1.61 0.00 0.00 -0.92 0.00 0.00 57.85 55.39 3knj n ARG 29 Cb 0.03 -1.25 0.00 0.00 0.45 0.00 0.00 32.46 31.70 3knj n ARG 29 CO 0.00 0.00 0.00 -1.13 -2.51 0.00 0.00 177.63 173.99 3knj n SER 30 N 0.59 0.27 -4.38 6.15 3.41 0.24 -5.02 113.62 114.87 3knj n SER 30 Ca 0.09 0.17 -0.22 0.00 -0.26 0.00 0.00 58.87 58.66 3knj n SER 30 Cb 0.36 0.01 -0.11 0.00 -0.26 0.00 0.00 64.21 64.21 3knj n SER 30 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 3knj s GLY 31 N -4.72 1.56 0.00 5.00 0.00 -0.30 -4.63 107.32 104.23 3knj s GLY 31 Ca 0.00 -1.66 0.00 0.00 0.00 0.00 0.00 44.72 43.06 3knj s GLY 31 CO 0.00 -1.74 0.00 0.00 0.00 0.00 0.00 173.10 171.36 3knj n ALA 32 N -0.18 0.00 -3.70 3.20 0.00 -1.26 -4.52 120.51 114.04 3knj n ALA 32 Ca -0.09 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.13 3knj n ALA 32 Cb 0.59 0.00 -0.18 0.00 0.00 0.00 0.00 19.45 19.86 3knj n ALA 32 CO 0.00 0.00 0.00 -0.65 0.00 0.00 0.00 177.50 176.85 3knj s GLN 33 N 0.00 0.22 -0.23 0.00 -0.21 -1.26 -4.93 119.66 113.25 3knj s GLN 33 Ca 0.00 0.18 -0.26 0.00 0.02 0.00 0.00 55.36 55.30 3knj s GLN 33 Cb 0.00 -0.93 0.00 0.00 1.00 0.00 0.00 33.01 33.08 3knj s GLN 33 CO 0.00 -0.38 0.91 0.08 -2.12 0.00 0.00 175.29 173.78 3knj s VAL 34 N 2.08 4.78 -0.36 1.09 1.01 -1.26 -3.38 120.40 124.36 3knj s VAL 34 Ca 0.04 1.76 -0.27 0.00 0.00 0.00 0.00 61.98 63.51 3knj s VAL 34 Cb -0.13 -4.20 -0.05 0.00 0.00 0.00 0.00 36.38 32.00 3knj s VAL 34 CO -0.05 -0.11 2.23 -0.94 0.00 0.00 0.00 175.10 176.23 3knj s SER 35 N 1.28 5.09 0.20 3.32 1.04 0.31 -4.90 113.70 120.04 3knj s SER 35 Ca 0.39 1.43 -0.04 0.00 0.48 0.00 0.00 55.95 58.20 3knj s SER 35 Cb -0.15 -2.51 -0.03 0.00 0.10 0.00 0.00 66.02 63.43 3knj s SER 35 CO 0.07 -2.32 -0.21 0.61 0.98 0.00 0.00 173.24 172.37 3knj n GLY 36 N 5.82 -0.80 3.64 7.32 0.00 -1.26 -3.29 105.19 116.62 3knj n GLY 36 Ca 0.31 -0.11 -0.43 0.00 0.00 0.00 0.00 46.02 45.79 3knj n GLY 36 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 3knj s PRO 37 N -0.39 4.10 -0.01 1.61 0.02 -1.26 -4.63 135.00 134.43 3knj s PRO 37 Ca 0.08 1.12 0.07 0.00 0.02 0.00 0.00 61.00 62.28 3knj s PRO 37 Cb -0.02 -3.72 -0.02 0.00 0.02 0.00 0.00 34.50 30.76 3knj s PRO 37 CO 0.15 -0.86 -0.23 0.96 -0.33 0.00 0.00 177.00 176.69 3knj s ILE 38 N 3.59 1.81 -0.25 2.83 -4.36 -0.80 -5.00 121.20 119.01 3knj s ILE 38 Ca 0.45 -1.00 -0.10 0.00 -0.26 0.00 0.00 60.65 59.74 3knj s ILE 38 Cb -0.13 -1.50 -0.05 0.00 1.25 0.00 0.00 42.46 42.03 3knj s ILE 38 CO 0.14 0.49 0.15 -2.16 0.24 0.00 0.00 174.94 173.80 3knj s PRO 39 N -0.59 3.98 0.45 0.37 0.05 -1.26 0.05 135.00 138.06 3knj s PRO 39 Ca 0.09 -0.31 -0.19 0.00 0.05 0.00 0.00 61.00 60.63 3knj s PRO 39 Cb -0.09 -3.51 -0.10 0.00 0.05 0.00 0.00 34.50 30.85 3knj s PRO 39 CO -0.01 -0.01 0.95 -0.48 0.05 0.00 0.00 177.00 177.51 3knj s LEU 40 N 1.23 3.85 -0.39 -3.56 2.34 -1.17 -4.86 118.68 116.12 3knj s LEU 40 Ca 0.07 1.64 -0.22 0.00 0.06 0.00 0.00 54.13 55.67 3knj s LEU 40 Cb -0.14 -4.52 -0.11 0.00 -0.56 0.00 0.00 46.19 40.86 3knj s LEU 40 CO 0.06 -0.42 1.33 -0.81 -1.06 0.00 0.00 176.35 175.45 3knj n PRO 41 N -0.91 0.00 -1.68 1.48 -0.04 -1.26 -4.40 135.00 128.19 3knj n PRO 41 Ca 0.07 0.00 -0.45 0.00 -0.04 0.00 0.00 63.50 63.07 3knj n PRO 41 Cb 0.54 -0.85 -0.04 0.00 -0.04 0.00 0.00 33.50 33.11 3knj n PRO 41 CO 0.00 0.00 0.00 2.41 -0.04 0.00 0.00 175.50 177.87 3knj n THR 42 N 3.91 0.38 -3.36 0.52 -1.04 -1.26 -4.83 114.28 108.60 3knj n THR 42 Ca 0.34 -0.07 -0.38 0.00 -2.04 0.00 0.00 64.05 61.89 3knj n THR 42 Cb -0.01 -1.89 -0.06 0.00 -1.82 0.00 0.00 70.33 66.55 3knj n THR 42 CO 0.00 0.00 0.00 -0.13 -0.64 0.00 0.00 175.07 174.30 3knj s ARG 43 N 2.89 4.09 -0.11 -2.82 1.81 -0.39 -4.95 118.95 119.47 3knj s ARG 43 Ca 0.86 0.61 -0.02 0.00 -1.72 0.00 0.00 55.73 55.46 3knj s ARG 43 Cb -0.61 -3.23 -0.03 0.00 -0.45 0.00 0.00 34.95 30.63 3knj s ARG 43 CO 0.43 0.66 -0.04 0.08 -0.68 0.00 0.00 175.30 175.75 3knj s VAL 44 N -1.10 3.89 -0.72 3.52 1.01 -1.26 -0.69 120.40 125.06 3knj s VAL 44 Ca 0.27 -0.39 0.04 0.00 0.00 0.00 0.00 61.98 61.90 3knj s VAL 44 Cb -0.18 -2.65 0.17 0.00 0.00 0.00 0.00 36.38 33.72 3knj s VAL 44 CO 0.17 0.56 0.51 -0.60 0.00 0.00 0.00 175.10 175.74 3knj s ARG 45 N -0.33 2.54 0.79 2.72 3.00 0.42 -4.93 118.95 123.16 3knj s ARG 45 Ca 0.05 -3.27 -0.10 0.00 -1.00 0.00 0.00 55.73 51.41 3knj s ARG 45 Cb -0.12 -3.49 0.09 0.00 0.00 0.00 0.00 34.95 31.42 3knj s ARG 45 CO 0.02 -1.27 1.13 1.03 0.00 0.00 0.00 175.30 176.21 3knj s ARG 46 N -1.34 1.83 -0.30 5.12 0.52 -1.26 -1.84 118.95 121.68 3knj s ARG 46 Ca 0.24 -0.19 -0.18 0.00 -0.52 0.00 0.00 55.73 55.09 3knj s ARG 46 Cb -0.07 -2.04 0.18 0.00 0.52 0.00 0.00 34.95 33.54 3knj s ARG 46 CO -0.15 -1.58 1.24 -0.59 0.02 0.00 0.00 175.30 174.25 3knj s PHE 47 N -3.47 -0.09 0.19 -0.53 -0.12 -1.17 -4.97 117.98 107.82 3knj s PHE 47 Ca 0.63 0.11 -0.13 0.00 -0.05 0.00 0.00 56.93 57.50 3knj s PHE 47 Cb -0.09 0.04 -0.07 0.00 -0.63 0.00 0.00 43.02 42.26 3knj s PHE 47 CO 0.48 -0.05 0.56 0.99 -0.05 0.00 0.00 175.22 177.15 3knj s THR 48 N 2.81 4.87 -0.13 -4.49 2.01 -1.26 -3.52 115.64 115.94 3knj s THR 48 Ca -0.08 0.70 -0.07 0.00 0.31 0.00 0.00 61.69 62.56 3knj s THR 48 Cb -0.07 -3.69 0.05 0.00 0.01 0.00 0.00 72.50 68.81 3knj s THR 48 CO -0.09 0.11 0.30 0.54 -0.69 0.00 0.00 174.62 174.79 3knj s VAL 49 N -1.62 -0.04 0.39 3.82 0.11 -1.17 -5.00 120.40 116.89 3knj s VAL 49 Ca 0.42 0.13 -0.27 0.00 -2.93 0.00 0.00 61.98 59.33 3knj s VAL 49 Cb -0.13 -0.46 -0.11 0.00 -1.53 0.00 0.00 36.38 34.15 3knj s VAL 49 CO 0.20 0.05 1.40 2.30 -3.33 0.00 0.00 175.10 175.73 3knj n ILE 50 N 4.26 2.20 0.00 7.04 -0.00 -1.26 -2.51 119.36 129.10 3knj n ILE 50 Ca -0.24 -0.50 0.00 0.00 -0.00 0.00 0.00 62.75 62.01 3knj n ILE 50 Cb 0.54 -1.80 0.00 0.00 -0.00 0.00 0.00 39.64 38.37 3knj n ILE 50 CO 0.00 0.00 0.00 0.54 -0.00 0.00 0.00 176.55 177.09 3knj n ARG 51 N 0.31 0.00 -1.04 6.28 1.74 -1.26 -4.83 116.66 117.86 3knj n ARG 51 Ca 0.03 0.16 -0.36 0.00 -0.77 0.00 0.00 57.85 56.91 3knj n ARG 51 Cb 0.39 -1.02 0.03 0.00 -1.02 0.00 0.00 32.46 30.84 3knj n ARG 51 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 3knj n GLY 52 N 0.20 -4.26 0.11 -0.13 0.00 -1.26 -4.93 105.19 94.92 3knj n GLY 52 Ca 0.00 -0.64 -0.17 0.00 0.00 0.00 0.00 46.02 45.20 3knj n GLY 52 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 3knj h PRO 53 N -0.75 0.27 0.00 1.61 0.13 -2.02 -3.43 132.00 127.81 3knj h PRO 53 Ca -0.43 -0.36 0.00 0.00 -0.87 0.00 0.00 66.00 64.35 3knj h PRO 53 Cb 1.31 0.12 0.00 0.00 0.13 0.00 0.00 31.00 32.56 3knj h PRO 53 CO 0.27 1.10 0.00 0.34 -0.23 0.00 0.00 178.00 179.48 3knj n PHE 54 N -4.30 0.00 -3.24 1.56 7.35 -1.26 -5.04 117.46 112.53 3knj n PHE 54 Ca -0.11 0.00 0.04 0.00 -0.76 0.00 0.00 57.45 56.61 3knj n PHE 54 Cb 0.67 -0.18 -0.03 0.00 0.35 0.00 0.00 39.48 40.28 3knj n PHE 54 CO 0.00 0.00 0.00 -1.59 -0.76 0.00 0.00 176.76 174.41 3knj s LYS 55 N -0.45 0.16 -0.45 -4.13 -2.85 -1.26 -5.04 119.74 105.72 3knj s LYS 55 Ca 0.00 0.36 0.07 0.00 -1.00 0.00 0.00 55.97 55.40 3knj s LYS 55 Cb 0.00 0.21 0.33 0.00 -2.06 0.00 0.00 37.83 36.31 3knj s LYS 55 CO 0.00 -0.09 1.12 0.72 0.10 0.00 0.00 175.35 177.20 3knj n HIS 56 N 4.99 -2.60 -0.21 1.78 8.25 -1.26 -5.04 115.22 121.13 3knj n HIS 56 Ca -0.08 -2.22 0.16 0.00 -0.26 0.00 0.00 57.72 55.32 3knj n HIS 56 Cb 0.54 1.48 0.25 0.00 1.12 0.00 0.00 29.99 33.38 3knj n HIS 56 CO 0.00 0.00 0.00 1.63 0.64 0.00 0.00 176.34 178.61 3knj n LYS 57 N 0.24 -0.00 0.00 -0.41 4.76 -1.26 -4.39 118.16 117.10 3knj n LYS 57 Ca 0.06 0.34 0.00 0.00 -2.87 0.00 0.00 58.31 55.84 3knj n LYS 57 Cb 0.72 -0.77 0.00 0.00 -1.84 0.00 0.00 35.03 33.13 3knj n LYS 57 CO 0.00 0.00 0.00 -0.25 -1.37 0.00 0.00 177.40 175.78 3knj n ASP 58 N -2.66 0.00 -0.73 4.39 8.00 -1.26 -4.75 116.55 119.55 3knj n ASP 58 Ca 0.14 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.64 3knj n ASP 58 Cb 0.61 0.00 0.00 0.00 -0.02 0.00 0.00 41.12 41.71 3knj n ASP 58 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 3knj n SER 59 N 0.00 0.00 -0.78 -2.24 3.41 -1.26 -4.69 113.62 108.06 3knj n SER 59 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3knj n SER 59 Cb 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 3knj n SER 59 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 175.04 175.42 3knj n ARG 60 N -0.03 2.23 -3.66 4.33 1.74 -1.26 -4.46 116.66 115.55 3knj n ARG 60 Ca 0.00 0.00 -0.07 0.00 -0.77 0.00 0.00 57.85 57.01 3knj n ARG 60 Cb 0.00 0.00 -0.08 0.00 -1.02 0.00 0.00 32.46 31.36 3knj n ARG 60 CO 0.00 0.00 0.00 -2.00 -1.52 0.00 0.00 177.63 174.11 3knj s GLU 61 N 1.14 0.55 0.08 5.56 2.12 -1.04 -4.78 118.70 122.34 3knj s GLU 61 Ca 0.00 1.14 0.03 0.00 0.36 0.00 0.00 54.97 56.51 3knj s GLU 61 Cb 0.00 0.28 -0.03 0.00 0.26 0.00 0.00 34.13 34.63 3knj s GLU 61 CO 0.00 -0.18 -0.10 -3.38 -0.54 0.00 0.00 175.26 171.07 3knj s HIS 62 N 1.97 0.99 0.00 5.30 -3.43 -1.26 -3.01 115.29 115.84 3knj s HIS 62 Ca -0.08 -0.63 0.00 0.00 -0.80 0.00 0.00 55.06 53.55 3knj s HIS 62 Cb -0.08 -0.55 0.00 0.00 -1.43 0.00 0.00 32.58 30.52 3knj s HIS 62 CO -0.17 -0.02 0.00 1.19 -2.00 0.00 0.00 174.74 173.74 3knj n PHE 63 N 0.73 0.00 -3.00 0.38 3.72 -1.23 -5.01 117.46 113.05 3knj n PHE 63 Ca -0.17 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.23 3knj n PHE 63 Cb 0.57 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 39.11 3knj n PHE 63 CO 0.00 0.00 0.00 -0.85 -0.05 0.00 0.00 176.76 175.86 3knj n GLU 64 N 0.00 0.00 -3.44 -1.08 0.28 -1.26 -3.02 120.64 112.11 3knj n GLU 64 Ca 0.00 0.00 -0.22 0.00 -0.16 0.00 0.00 57.16 56.78 3knj n GLU 64 Cb 0.00 0.00 -0.11 0.00 1.43 0.00 0.00 31.44 32.76 3knj n GLU 64 CO 0.00 0.00 0.00 -1.17 -0.16 0.00 0.00 177.13 175.80 3knj s LEU 65 N 0.00 0.13 -1.36 -1.84 2.96 -0.77 -4.92 118.68 112.88 3knj s LEU 65 Ca 0.00 -1.15 -0.14 0.00 -0.22 0.00 0.00 54.13 52.63 3knj s LEU 65 Cb 0.00 0.17 0.09 0.00 0.50 0.00 0.00 46.19 46.95 3knj s LEU 65 CO 0.00 -0.38 1.96 0.54 -1.32 0.00 0.00 176.35 177.15 3knj n ARG 66 N 5.05 3.16 -2.07 1.98 1.74 -1.26 -0.43 116.66 124.83 3knj n ARG 66 Ca -0.00 -3.09 -0.42 0.00 -0.77 0.00 0.00 57.85 53.56 3knj n ARG 66 Cb 0.44 -3.22 -0.03 0.00 -1.02 0.00 0.00 32.46 28.63 3knj n ARG 66 CO 0.00 0.00 0.00 -0.08 -1.52 0.00 0.00 177.63 176.03 3knj s THR 67 N 2.58 3.68 0.03 0.55 -1.32 0.13 -4.82 115.64 116.47 3knj s THR 67 Ca 0.46 0.81 -0.01 0.00 -1.21 0.00 0.00 61.69 61.75 3knj s THR 67 Cb 0.09 -3.55 0.01 0.00 -1.51 0.00 0.00 72.50 67.54 3knj s THR 67 CO -0.02 -0.09 0.04 1.41 -2.21 0.00 0.00 174.62 173.75 3knj n HIS 68 N 7.24 -3.98 -3.61 9.09 8.25 -1.15 -1.26 115.22 129.80 3knj n HIS 68 Ca 0.17 -0.04 -0.06 0.00 -0.26 0.00 0.00 57.72 57.53 3knj n HIS 68 Cb 0.43 -0.03 -0.05 0.00 1.12 0.00 0.00 29.99 31.46 3knj n HIS 68 CO 0.00 0.00 0.00 -0.80 0.64 0.00 0.00 176.34 176.18 3knj s ASN 69 N -1.16 -0.18 -0.00 0.41 0.01 -1.26 -4.58 114.94 108.17 3knj s ASN 69 Ca 0.03 0.19 -0.28 0.00 -0.71 0.00 0.00 52.86 52.08 3knj s ASN 69 Cb -0.00 0.15 0.08 0.00 0.41 0.00 0.00 41.25 41.89 3knj s ASN 69 CO 0.02 -0.17 0.72 -0.60 -1.51 0.00 0.00 177.10 175.56 3knj s ARG 70 N -1.08 1.03 0.07 -0.60 3.52 -0.32 -3.07 118.95 118.50 3knj s ARG 70 Ca 0.04 -0.01 0.04 0.00 -0.13 0.00 0.00 55.73 55.67 3knj s ARG 70 Cb -0.01 0.48 -0.03 0.00 -1.56 0.00 0.00 34.95 33.84 3knj s ARG 70 CO -0.04 -0.38 -0.11 -1.17 -0.81 0.00 0.00 175.30 172.80 3knj s LEU 71 N -1.72 2.29 -0.29 -0.88 2.96 0.11 -1.54 118.68 119.61 3knj s LEU 71 Ca -0.05 -0.63 -0.06 0.00 -0.22 0.00 0.00 54.13 53.17 3knj s LEU 71 Cb -0.00 -0.35 0.15 0.00 0.50 0.00 0.00 46.19 46.49 3knj s LEU 71 CO 0.01 -0.16 0.59 -0.69 -1.32 0.00 0.00 176.35 174.78 3knj s VAL 72 N -1.54 -0.94 -0.02 1.68 1.01 -1.17 -1.91 120.40 117.51 3knj s VAL 72 Ca -0.03 0.01 -0.04 0.00 0.00 0.00 0.00 61.98 61.92 3knj s VAL 72 Cb -0.09 -0.95 -0.04 0.00 0.00 0.00 0.00 36.38 35.30 3knj s VAL 72 CO 0.01 -0.00 0.19 -1.81 0.00 0.00 0.00 175.10 173.49 3knj s ASP 73 N 2.83 6.39 -0.21 3.32 1.01 -1.21 -3.01 116.67 125.79 3knj s ASP 73 Ca 0.06 0.38 0.00 0.00 0.71 0.00 0.00 52.55 53.70 3knj s ASP 73 Cb -0.13 -2.02 0.05 0.00 1.01 0.00 0.00 42.92 41.83 3knj s ASP 73 CO -0.19 0.27 -0.07 0.27 0.21 0.00 0.00 175.17 175.67 3knj s ILE 74 N -1.30 1.44 -0.33 0.77 -4.36 -1.05 0.11 121.20 116.48 3knj s ILE 74 Ca 0.26 -1.01 -0.03 0.00 -0.26 0.00 0.00 60.65 59.62 3knj s ILE 74 Cb -0.13 -1.64 0.10 0.00 1.25 0.00 0.00 42.46 42.05 3knj s ILE 74 CO 0.17 0.03 2.46 2.30 0.24 0.00 0.00 174.94 180.14 3knj n ILE 75 N 4.73 2.98 -3.06 8.37 -5.35 -1.22 -3.03 119.36 122.79 3knj n ILE 75 Ca -0.13 -2.13 0.04 0.00 -0.27 0.00 0.00 62.75 60.26 3knj n ILE 75 Cb 0.46 -1.51 0.00 0.00 -1.74 0.00 0.00 39.64 36.85 3knj n ILE 75 CO 0.00 0.00 0.00 0.21 -1.76 0.00 0.00 176.55 175.00 3knj s ASN 76 N 0.48 -0.63 -0.67 7.28 2.47 -1.26 -4.63 114.94 117.99 3knj s ASN 76 Ca 0.44 -0.05 -0.27 0.00 0.42 0.00 0.00 52.86 53.40 3knj s ASN 76 Cb 0.30 1.20 0.03 0.00 -1.45 0.00 0.00 41.25 41.33 3knj s ASN 76 CO -0.09 -0.10 1.23 -2.84 -3.72 0.00 0.00 177.10 171.58 3knj s PRO 77 N 2.61 3.32 0.36 0.43 0.02 -1.26 -4.42 135.00 136.07 3knj s PRO 77 Ca 0.21 -0.06 0.05 0.00 0.02 0.00 0.00 61.00 61.22 3knj s PRO 77 Cb -0.02 -4.11 -0.02 0.00 0.02 0.00 0.00 34.50 30.37 3knj s PRO 77 CO -0.20 -1.95 0.18 0.27 -0.33 0.00 0.00 177.00 174.97 3knj n ASN 78 N 8.94 0.65 0.13 2.53 6.94 -1.26 -5.05 115.26 128.15 3knj n ASN 78 Ca 0.05 -3.06 0.01 0.00 -0.02 0.00 0.00 54.58 51.56 3knj n ASN 78 Cb 0.49 1.15 0.09 0.00 -2.36 0.00 0.00 39.78 39.15 3knj n ASN 78 CO 0.00 0.00 0.00 0.03 -1.03 0.00 0.00 177.26 176.26 3knj h ARG 79 N 0.00 0.00 0.30 -3.83 2.47 -1.96 -2.59 114.38 108.76 3knj h ARG 79 Ca -0.28 0.00 -0.01 0.00 -1.26 0.00 0.00 59.98 58.43 3knj h ARG 79 Cb 1.14 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 29.46 3knj h ARG 79 CO 0.43 0.60 -0.14 -0.22 0.56 0.00 0.00 179.97 181.19 3knj h LYS 80 N 0.00 -0.38 0.47 0.04 3.11 -1.97 -3.35 116.57 114.49 3knj h LYS 80 Ca -0.01 0.03 -0.02 0.00 -2.81 0.00 0.00 60.65 57.84 3knj h LYS 80 Cb 1.32 0.09 -0.01 0.00 -1.00 0.00 0.00 32.23 32.62 3knj h LYS 80 CO 0.08 -0.04 -0.41 1.79 -2.81 0.00 0.00 179.45 178.05 3knj h THR 81 N -0.84 0.00 0.00 1.00 1.35 -1.82 -2.97 112.91 109.63 3knj h THR 81 Ca -0.04 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 65.82 3knj h THR 81 Cb 0.52 0.00 0.00 0.00 -1.73 0.00 0.00 68.15 66.94 3knj h THR 81 CO 0.07 0.00 0.00 -0.38 -0.25 0.00 0.00 175.52 174.96 3knj n ILE 82 N -4.94 0.00 -0.08 6.82 2.08 -0.98 -2.16 119.36 120.11 3knj n ILE 82 Ca -0.10 0.00 -0.14 0.00 0.56 0.00 0.00 62.75 63.07 3knj n ILE 82 Cb 0.39 -0.10 -0.05 0.00 -0.75 0.00 0.00 39.64 39.13 3knj n ILE 82 CO 0.00 0.00 0.00 1.21 0.56 0.00 0.00 176.55 178.32 3knj n GLU 83 N 0.17 0.41 0.00 0.38 2.13 -1.12 -4.14 120.64 118.46 3knj n GLU 83 Ca 0.00 0.17 0.00 0.00 0.66 0.00 0.00 57.16 57.99 3knj n GLU 83 Cb 0.00 -1.20 0.00 0.00 0.27 0.00 0.00 31.44 30.51 3knj n GLU 83 CO 0.00 0.00 0.00 1.04 -0.41 0.00 0.00 177.13 177.76 3knj n GLN 84 N -4.06 0.67 0.00 5.31 3.00 -0.92 -3.41 117.38 117.98 3knj n GLN 84 Ca -0.25 0.00 0.00 0.00 -0.01 0.00 0.00 57.00 56.74 3knj n GLN 84 Cb 0.58 -1.25 0.00 0.00 0.00 0.00 0.00 30.24 29.57 3knj n GLN 84 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.06 178.34 3knj n LEU 85 N -0.01 0.00 0.16 1.08 4.77 -1.25 -4.47 117.00 117.29 3knj n LEU 85 Ca 0.00 0.00 0.04 0.00 -0.03 0.00 0.00 56.01 56.02 3knj n LEU 85 Cb 0.13 0.00 0.20 0.00 -2.33 0.00 0.00 43.42 41.42 3knj n LEU 85 CO 0.00 0.00 0.77 0.23 -1.33 0.00 0.00 177.39 177.06 3knj n MET 86 N -0.37 0.06 0.00 3.23 2.81 -1.26 -3.83 117.12 117.76 3knj n MET 86 Ca 0.00 0.52 0.00 0.00 -1.81 0.00 0.00 57.70 56.41 3knj n MET 86 Cb 0.00 -2.17 0.00 0.00 -0.71 0.00 0.00 33.22 30.34 3knj n MET 86 CO 0.00 0.00 0.00 0.25 1.51 0.00 0.00 175.97 177.73 3knj n THR 87 N -1.91 0.00 -2.47 2.03 -2.24 -1.22 -4.86 114.28 103.61 3knj n THR 87 Ca -0.00 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.78 3knj n THR 87 Cb 0.50 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.73 3knj n THR 87 CO 0.00 0.00 0.00 -0.11 -0.57 0.00 0.00 175.07 174.39 3knj n LEU 88 N 0.00 0.00 -4.64 3.22 7.94 -1.25 -4.80 117.00 117.47 3knj n LEU 88 Ca 0.00 0.00 -0.42 0.00 -1.11 0.00 0.00 56.01 54.48 3knj n LEU 88 Cb 0.00 0.00 -0.04 0.00 0.53 0.00 0.00 43.42 43.91 3knj n LEU 88 CO 0.00 0.00 0.63 -1.81 -1.11 0.00 0.00 177.39 175.10 3knj s ASP 89 N -3.30 6.80 -0.29 1.96 1.01 -1.26 -4.79 116.67 116.79 3knj s ASP 89 Ca 0.00 0.97 0.18 0.00 0.71 0.00 0.00 52.55 54.40 3knj s ASP 89 Cb 0.00 -2.43 0.49 0.00 1.01 0.00 0.00 42.92 41.99 3knj s ASP 89 CO 0.00 -0.53 1.10 0.18 0.21 0.00 0.00 175.17 176.13 3knj n LEU 90 N 6.04 2.47 -3.98 1.23 4.32 -1.26 -5.00 117.00 120.82 3knj n LEU 90 Ca 0.05 -3.64 -0.43 0.00 -0.02 0.00 0.00 56.01 51.97 3knj n LEU 90 Cb 0.48 0.24 0.00 0.00 -1.62 0.00 0.00 43.42 42.52 3knj n LEU 90 CO 0.48 1.42 1.84 -0.81 -1.22 0.00 0.00 177.39 179.10 3knj n PRO 91 N -0.53 3.59 0.00 3.23 -0.04 -1.26 -4.91 135.00 135.09 3knj n PRO 91 Ca 0.17 -3.60 0.00 0.00 -0.04 0.00 0.00 63.50 60.03 3knj n PRO 91 Cb 0.83 -2.94 0.00 0.00 -0.04 0.00 0.00 33.50 31.35 3knj n PRO 91 CO 0.00 0.00 0.00 -2.37 -0.04 0.00 0.00 175.50 173.09 3knj n THR 92 N 3.53 0.00 -1.93 0.52 5.66 -1.26 -1.47 114.28 119.33 3knj n THR 92 Ca 0.39 0.00 0.00 0.00 -3.05 0.00 0.00 64.05 61.39 3knj n THR 92 Cb 0.37 0.00 0.00 0.00 -1.55 0.00 0.00 70.33 69.15 3knj n THR 92 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 3knj n GLY 93 N -0.78 0.66 3.92 1.09 0.00 -1.26 -5.13 105.19 103.69 3knj n GLY 93 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.75 3knj n GLY 93 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knj s VAL 94 N 0.00 2.17 -0.15 1.61 1.01 -0.54 -4.79 120.40 119.70 3knj s VAL 94 Ca 0.00 -0.17 0.01 0.00 0.00 0.00 0.00 61.98 61.82 3knj s VAL 94 Cb 0.00 -2.99 0.02 0.00 0.00 0.00 0.00 36.38 33.40 3knj s VAL 94 CO 0.00 0.00 -0.18 -0.70 0.00 0.00 0.00 175.10 174.22 3knj s GLU 95 N -5.38 2.64 0.34 2.72 2.56 -1.26 -4.88 118.70 115.44 3knj s GLU 95 Ca 0.61 -0.70 0.08 0.00 0.00 0.00 0.00 54.97 54.97 3knj s GLU 95 Cb -0.11 -2.28 -0.04 0.00 2.00 0.00 0.00 34.13 33.70 3knj s GLU 95 CO 0.46 -0.16 0.15 0.96 -0.56 0.00 0.00 175.26 176.11 3knj s ILE 96 N 1.23 2.99 0.16 -3.70 -0.00 -1.26 -2.28 121.20 118.34 3knj s ILE 96 Ca 0.01 -1.68 -0.24 0.00 -0.00 0.00 0.00 60.65 58.74 3knj s ILE 96 Cb -0.14 -2.98 0.06 0.00 -0.00 0.00 0.00 42.46 39.40 3knj s ILE 96 CO -0.08 -0.17 0.71 -1.61 -0.00 0.00 0.00 174.94 173.78 3knj s GLU 97 N -3.86 1.31 -0.07 0.37 0.41 -1.15 -5.03 118.70 110.69 3knj s GLU 97 Ca 0.38 -0.58 0.02 0.00 -0.41 0.00 0.00 54.97 54.38 3knj s GLU 97 Cb -0.02 0.54 0.02 0.00 -1.78 0.00 0.00 34.13 32.89 3knj s GLU 97 CO 0.23 -0.59 -0.10 0.42 -0.49 0.00 0.00 175.26 174.74 3knj s ILE 98 N -3.64 0.97 0.20 -1.63 1.09 -1.26 -3.85 121.20 113.08 3knj s ILE 98 Ca 0.05 -0.37 0.06 0.00 -1.10 0.00 0.00 60.65 59.30 3knj s ILE 98 Cb -0.02 -0.92 -0.05 0.00 -1.06 0.00 0.00 42.46 40.41 3knj s ILE 98 CO -0.06 0.32 -0.10 -0.54 -0.10 0.00 0.00 174.94 174.46 3knj s LYS 99 N 0.86 1.28 -0.02 2.79 -0.14 -0.69 -5.03 119.74 118.79 3knj s LYS 99 Ca -0.11 -1.59 0.01 0.00 -1.36 0.00 0.00 55.97 52.92 3knj s LYS 99 Cb -0.15 -0.93 0.01 0.00 -1.68 0.00 0.00 37.83 35.09 3knj s LYS 99 CO 0.01 0.10 -0.03 0.95 -0.76 0.00 0.00 175.35 175.63 3knj s THR 100 N -3.13 0.35 0.00 2.17 -4.23 -1.26 -1.31 115.64 108.23 3knj s THR 100 Ca 0.22 -0.08 0.00 0.00 -1.18 0.00 0.00 61.69 60.66 3knj s THR 100 Cb 0.01 -0.37 0.00 0.00 1.34 0.00 0.00 72.50 73.48 3knj s THR 100 CO 0.06 0.15 0.00 1.33 -0.54 0.00 0.00 174.62 175.62