#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knj s LYS 3 N 0.00 4.28 0.44 -0.52 1.02 -1.26 -4.98 119.74 118.72 3knj s LYS 3 Ca 0.00 1.74 -0.23 0.00 0.02 0.00 0.00 55.97 57.50 3knj s LYS 3 Cb 0.00 -3.67 -0.11 0.00 -0.52 0.00 0.00 37.83 33.53 3knj s LYS 3 CO 0.00 -0.60 0.80 1.17 -0.92 0.00 0.00 175.35 175.80 3knj n LYS 4 N 5.94 0.95 -4.00 1.68 3.00 -1.26 -4.65 118.16 119.83 3knj n LYS 4 Ca 0.13 0.35 -0.22 0.00 -0.00 0.00 0.00 58.31 58.57 3knj n LYS 4 Cb 0.45 -1.81 -0.17 0.00 0.00 0.00 0.00 35.03 33.50 3knj n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3knj s VAL 5 N -1.38 0.52 0.22 3.15 1.01 -1.26 -1.77 120.40 120.89 3knj s VAL 5 Ca 0.64 -0.05 0.08 0.00 0.00 0.00 0.00 61.98 62.65 3knj s VAL 5 Cb -0.57 -0.60 -0.05 0.00 0.00 0.00 0.00 36.38 35.17 3knj s VAL 5 CO 0.56 0.25 -0.14 -0.76 0.00 0.00 0.00 175.10 175.02 3knj s LEU 6 N 1.38 2.55 -0.16 3.92 1.02 -1.00 -4.94 118.68 121.45 3knj s LEU 6 Ca -0.04 -1.04 -0.01 0.00 0.02 0.00 0.00 54.13 53.06 3knj s LEU 6 Cb -0.13 -0.69 0.05 0.00 0.02 0.00 0.00 46.19 45.43 3knj s LEU 6 CO -0.03 -0.18 -0.01 0.42 0.02 0.00 0.00 176.35 176.57 3knj s THR 7 N -2.96 0.77 0.00 5.49 -4.23 -1.26 0.85 115.64 114.30 3knj s THR 7 Ca 0.24 -0.46 0.00 0.00 -1.18 0.00 0.00 61.69 60.28 3knj s THR 7 Cb -0.00 -1.06 0.00 0.00 1.34 0.00 0.00 72.50 72.78 3knj s THR 7 CO 0.08 0.04 0.00 0.61 -0.54 0.00 0.00 174.62 174.81 3knj n GLY 8 N 4.98 4.69 3.59 3.99 0.00 -1.00 -4.11 105.19 117.32 3knj n GLY 8 Ca -0.10 -1.44 -0.27 0.00 0.00 0.00 0.00 46.02 44.21 3knj n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knj s VAL 9 N -1.42 1.18 0.03 1.61 1.01 0.27 -1.10 120.40 121.98 3knj s VAL 9 Ca 0.00 -2.00 0.01 0.00 0.00 0.00 0.00 61.98 59.99 3knj s VAL 9 Cb 0.00 -2.54 -0.04 0.00 0.00 0.00 0.00 36.38 33.80 3knj s VAL 9 CO 0.00 0.00 0.07 -0.69 0.00 0.00 0.00 175.10 174.48 3knj s VAL 10 N -3.04 4.57 0.00 2.92 1.01 -0.96 0.50 120.40 125.40 3knj s VAL 10 Ca 0.24 -0.59 0.08 0.00 0.00 0.00 0.00 61.98 61.71 3knj s VAL 10 Cb 0.05 -3.13 0.13 0.00 0.00 0.00 0.00 36.38 33.43 3knj s VAL 10 CO 0.12 0.25 1.04 1.33 0.00 0.00 0.00 175.10 177.85 3knj n VAL 11 N 0.88 0.00 -3.64 2.92 0.24 -0.93 -3.21 118.33 114.59 3knj n VAL 11 Ca -0.11 -0.31 -0.06 0.00 -2.04 0.00 0.00 64.34 61.82 3knj n VAL 11 Cb 0.52 0.65 -0.07 0.00 -1.47 0.00 0.00 33.84 33.47 3knj n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3knj s SER 12 N -1.29 -0.22 0.00 -1.34 0.15 -1.26 -4.92 113.70 104.81 3knj s SER 12 Ca 0.11 0.41 0.02 0.00 0.70 0.00 0.00 55.95 57.18 3knj s SER 12 Cb 0.12 0.40 0.04 0.00 -1.71 0.00 0.00 66.02 64.87 3knj s SER 12 CO -0.05 -0.09 0.77 -0.90 1.20 0.00 0.00 173.24 174.16 3knj n ASP 13 N 1.65 -0.07 -0.47 5.45 5.68 -1.26 -2.28 116.55 125.25 3knj n ASP 13 Ca -0.10 -1.51 0.00 0.00 -0.50 0.00 0.00 54.79 52.67 3knj n ASP 13 Cb 0.57 -0.03 0.00 0.00 -1.14 0.00 0.00 41.12 40.52 3knj n ASP 13 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 3knj n LYS 14 N 0.04 0.90 0.00 0.11 5.02 -1.26 -4.71 118.16 118.26 3knj n LYS 14 Ca -0.04 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.25 3knj n LYS 14 Cb 0.64 -1.42 0.00 0.00 -0.02 0.00 0.00 35.03 34.23 3knj n LYS 14 CO 0.00 0.00 0.00 -1.33 -0.52 0.00 0.00 177.40 175.55 3knj n MET 15 N 0.01 3.87 -3.54 1.97 2.81 -1.26 -5.14 117.12 115.84 3knj n MET 15 Ca 0.00 0.00 -0.22 0.00 -1.81 0.00 0.00 57.70 55.67 3knj n MET 15 Cb 0.21 0.00 -0.14 0.00 -0.71 0.00 0.00 33.22 32.58 3knj n MET 15 CO 0.00 0.00 0.00 -0.65 1.51 0.00 0.00 175.97 176.83 3knj s GLN 16 N 2.47 0.15 0.00 0.03 -0.21 -1.26 -4.77 119.66 116.07 3knj s GLN 16 Ca 0.00 -0.00 0.00 0.00 0.02 0.00 0.00 55.36 55.38 3knj s GLN 16 Cb 0.00 -1.40 0.00 0.00 1.00 0.00 0.00 33.01 32.61 3knj s GLN 16 CO 0.00 -0.72 0.00 1.63 -2.12 0.00 0.00 175.29 174.08 3knj n LYS 17 N 5.30 -0.26 -4.42 2.91 5.02 -1.26 -5.00 118.16 120.46 3knj n LYS 17 Ca -0.06 0.06 -0.21 0.00 -2.02 0.00 0.00 58.31 56.08 3knj n LYS 17 Cb 0.48 -3.22 -0.13 0.00 -0.02 0.00 0.00 35.03 32.14 3knj n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3knj s THR 18 N -2.17 1.22 -0.02 -0.18 2.01 -1.26 0.15 115.64 115.39 3knj s THR 18 Ca 0.00 -1.03 0.01 0.00 0.31 0.00 0.00 61.69 60.98 3knj s THR 18 Cb 0.00 -1.10 0.01 0.00 0.01 0.00 0.00 72.50 71.42 3knj s THR 18 CO 0.00 0.05 -0.02 0.68 -0.69 0.00 0.00 174.62 174.64 3knj s VAL 19 N -0.83 0.27 0.05 3.82 -7.23 -1.13 -4.44 120.40 110.91 3knj s VAL 19 Ca 0.03 -0.07 -0.30 0.00 -1.81 0.00 0.00 61.98 59.83 3knj s VAL 19 Cb -0.08 -0.28 -0.05 0.00 0.56 0.00 0.00 36.38 36.53 3knj s VAL 19 CO 0.01 0.11 1.09 -0.89 -0.31 0.00 0.00 175.10 175.12 3knj s THR 20 N 0.38 4.39 -0.13 5.32 2.01 -0.97 -1.74 115.64 124.90 3knj s THR 20 Ca -0.04 1.74 0.01 0.00 0.31 0.00 0.00 61.69 63.72 3knj s THR 20 Cb -0.07 -4.12 -0.01 0.00 0.01 0.00 0.00 72.50 68.32 3knj s THR 20 CO -0.01 0.15 -0.16 -0.69 -0.69 0.00 0.00 174.62 173.23 3knj s VAL 21 N 0.89 2.73 -0.10 3.82 1.01 0.10 -2.20 120.40 126.66 3knj s VAL 21 Ca 0.55 -0.77 -0.03 0.00 0.00 0.00 0.00 61.98 61.73 3knj s VAL 21 Cb -0.26 -2.13 -0.03 0.00 0.00 0.00 0.00 36.38 33.96 3knj s VAL 21 CO 0.29 0.53 0.02 -0.22 0.00 0.00 0.00 175.10 175.72 3knj s LEU 22 N 0.48 3.67 -0.08 3.92 2.96 0.18 -1.18 118.68 128.63 3knj s LEU 22 Ca -0.11 0.16 -0.01 0.00 -0.22 0.00 0.00 54.13 53.95 3knj s LEU 22 Cb -0.16 -1.86 0.03 0.00 0.50 0.00 0.00 46.19 44.70 3knj s LEU 22 CO 0.05 0.35 -0.03 -0.69 -1.32 0.00 0.00 176.35 174.71 3knj s VAL 23 N -0.70 0.61 -0.12 1.68 1.01 0.09 0.93 120.40 123.90 3knj s VAL 23 Ca 0.11 -0.03 -0.29 0.00 0.00 0.00 0.00 61.98 61.77 3knj s VAL 23 Cb -0.12 -0.71 -0.03 0.00 0.00 0.00 0.00 36.38 35.53 3knj s VAL 23 CO 0.02 0.29 1.41 -1.61 0.00 0.00 0.00 175.10 175.21 3knj s GLU 24 N 1.80 4.21 0.03 2.72 2.02 -1.26 -2.76 118.70 125.47 3knj s GLU 24 Ca 0.04 1.85 0.07 0.00 0.02 0.00 0.00 54.97 56.95 3knj s GLU 24 Cb -0.12 -3.84 -0.02 0.00 0.10 0.00 0.00 34.13 30.24 3knj s GLU 24 CO -0.06 -0.76 -0.19 0.50 0.02 0.00 0.00 175.26 174.78 3knj s ARG 25 N 3.68 1.34 0.01 1.61 3.52 -0.70 -4.98 118.95 123.43 3knj s ARG 25 Ca 0.62 -0.84 -0.16 0.00 -0.13 0.00 0.00 55.73 55.21 3knj s ARG 25 Cb -0.26 -1.40 0.03 0.00 -1.56 0.00 0.00 34.95 31.76 3knj s ARG 25 CO 0.20 0.36 0.35 1.14 -0.81 0.00 0.00 175.30 176.54 3knj s GLN 26 N -1.00 0.79 0.36 5.12 -2.07 -1.26 -0.29 119.66 121.31 3knj s GLN 26 Ca 0.06 -0.30 -0.17 0.00 -1.82 0.00 0.00 55.36 53.14 3knj s GLN 26 Cb -0.08 0.35 0.05 0.00 -1.09 0.00 0.00 33.01 32.24 3knj s GLN 26 CO 0.01 -0.24 0.79 -0.59 -1.32 0.00 0.00 175.29 173.94 3knj s PHE 27 N -1.94 0.07 0.00 9.60 -0.12 -1.14 -5.02 117.98 119.44 3knj s PHE 27 Ca -0.09 -0.71 0.00 0.00 -0.05 0.00 0.00 56.93 56.08 3knj s PHE 27 Cb -0.03 0.82 0.00 0.00 -0.63 0.00 0.00 43.02 43.18 3knj s PHE 27 CO 0.01 -1.50 0.00 -2.30 -0.05 0.00 0.00 175.22 171.38 3knj n PRO 28 N -0.53 0.97 -3.95 1.99 -0.02 -1.26 -2.14 135.00 130.06 3knj n PRO 28 Ca -0.08 0.00 -0.10 0.00 -2.02 0.00 0.00 63.50 61.31 3knj n PRO 28 Cb 0.60 0.00 -0.11 0.00 -0.02 0.00 0.00 33.50 33.97 3knj n PRO 28 CO 0.00 0.00 0.00 -1.58 1.98 0.00 0.00 175.50 175.90 3knj s HIS 29 N -0.02 0.19 0.04 6.00 2.46 0.73 -4.52 115.29 120.17 3knj s HIS 29 Ca 0.00 -0.40 -0.29 0.00 0.47 0.00 0.00 55.06 54.83 3knj s HIS 29 Cb 0.00 -0.15 -0.16 0.00 -0.13 0.00 0.00 32.58 32.14 3knj s HIS 29 CO 0.00 -0.20 1.35 -1.00 -2.47 0.00 0.00 174.74 172.43 3knj h PRO 30 N 4.69 -1.02 0.10 2.88 0.13 -1.93 -3.26 132.00 133.58 3knj h PRO 30 Ca -0.31 0.07 -0.31 0.00 -0.87 0.00 0.00 66.00 64.58 3knj h PRO 30 Cb 1.21 0.23 -0.02 0.00 0.13 0.00 0.00 31.00 32.55 3knj h PRO 30 CO 0.42 -0.68 -1.61 1.25 -0.23 0.00 0.00 178.00 177.14 3knj h LEU 31 N -1.14 0.32 -3.84 1.56 5.85 -2.00 -3.40 115.31 112.67 3knj h LEU 31 Ca -0.11 -0.51 -0.58 0.00 0.84 0.00 0.00 57.88 57.53 3knj h LEU 31 Cb 0.81 -0.11 -0.40 0.00 0.37 0.00 0.00 40.66 41.33 3knj h LEU 31 CO 0.18 1.43 -0.49 -1.22 -0.34 0.00 0.00 178.44 178.00 3knj n TYR 32 N -3.39 2.87 0.00 1.25 4.02 -1.26 -5.04 117.16 115.61 3knj n TYR 32 Ca -0.18 -2.41 0.00 0.00 -0.01 0.00 0.00 57.90 55.30 3knj n TYR 32 Cb 1.04 -0.54 0.00 0.00 -0.02 0.00 0.00 39.34 39.83 3knj n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knj n GLY 33 N -0.74 0.86 0.00 2.72 0.00 -1.23 -4.83 105.19 101.98 3knj n GLY 33 Ca 0.47 0.79 0.00 0.00 0.00 0.00 0.00 46.02 47.28 3knj n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3knj n LYS 34 N 0.00 0.00 -3.00 1.61 4.81 -1.26 -0.20 118.16 120.13 3knj n LYS 34 Ca 0.00 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 57.03 3knj n LYS 34 Cb 0.00 0.00 -0.05 0.00 0.02 0.00 0.00 35.03 35.00 3knj n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3knj s VAL 35 N 0.00 4.92 0.11 3.15 1.01 -1.26 -3.30 120.40 125.03 3knj s VAL 35 Ca 0.00 1.37 0.07 0.00 0.00 0.00 0.00 61.98 63.43 3knj s VAL 35 Cb 0.00 -4.03 -0.04 0.00 0.00 0.00 0.00 36.38 32.31 3knj s VAL 35 CO 0.00 0.00 -0.11 0.27 0.00 0.00 0.00 175.10 175.26 3knj s ILE 36 N 2.49 3.27 0.16 2.22 -4.36 -0.91 -4.94 121.20 119.13 3knj s ILE 36 Ca 0.31 -1.32 0.02 0.00 -0.26 0.00 0.00 60.65 59.41 3knj s ILE 36 Cb -0.16 -2.53 -0.04 0.00 1.25 0.00 0.00 42.46 40.99 3knj s ILE 36 CO 0.09 0.10 0.30 -0.54 0.24 0.00 0.00 174.94 175.13 3knj s LYS 37 N -2.21 3.45 -0.28 0.37 1.02 -1.26 -2.89 119.74 117.93 3knj s LYS 37 Ca 0.21 -0.59 -0.23 0.00 0.02 0.00 0.00 55.97 55.38 3knj s LYS 37 Cb -0.11 -2.95 0.13 0.00 -0.52 0.00 0.00 37.83 34.38 3knj s LYS 37 CO 0.13 0.50 1.04 0.50 -0.92 0.00 0.00 175.35 176.61 3knj s ARG 38 N -3.29 0.46 0.44 1.68 3.52 0.60 -4.99 118.95 117.35 3knj s ARG 38 Ca 0.35 0.59 0.05 0.00 -0.13 0.00 0.00 55.73 56.59 3knj s ARG 38 Cb -0.11 0.20 -0.06 0.00 -1.56 0.00 0.00 34.95 33.42 3knj s ARG 38 CO 0.29 -0.06 0.01 -1.54 -0.81 0.00 0.00 175.30 173.18 3knj s SER 39 N 0.44 3.94 0.18 -2.12 1.04 -1.26 -1.73 113.70 114.19 3knj s SER 39 Ca 0.01 -1.45 -0.01 0.00 0.48 0.00 0.00 55.95 54.99 3knj s SER 39 Cb -0.05 -0.14 -0.04 0.00 0.10 0.00 0.00 66.02 65.89 3knj s SER 39 CO -0.09 -0.56 0.09 -0.75 0.98 0.00 0.00 173.24 172.92 3knj s LYS 40 N -3.76 1.12 -0.06 4.02 2.20 -1.11 -4.94 119.74 117.21 3knj s LYS 40 Ca 0.27 -1.57 0.03 0.00 -0.36 0.00 0.00 55.97 54.33 3knj s LYS 40 Cb 0.08 0.17 0.01 0.00 -1.51 0.00 0.00 37.83 36.57 3knj s LYS 40 CO 0.14 -0.32 -0.14 0.15 -0.36 0.00 0.00 175.35 174.82 3knj s LYS 41 N -4.09 1.82 0.09 4.03 1.02 -1.25 -0.73 119.74 120.64 3knj s LYS 41 Ca 0.33 -0.49 0.06 0.00 0.02 0.00 0.00 55.97 55.88 3knj s LYS 41 Cb 0.07 -1.50 -0.03 0.00 -0.52 0.00 0.00 37.83 35.85 3knj s LYS 41 CO 0.08 0.09 -0.15 0.71 -0.92 0.00 0.00 175.35 175.16 3knj s TYR 42 N 0.50 1.36 -0.20 3.18 4.12 -0.33 -4.93 117.35 121.05 3knj s TYR 42 Ca -0.13 -0.49 -0.09 0.00 0.02 0.00 0.00 57.07 56.38 3knj s TYR 42 Cb -0.15 -0.74 -0.05 0.00 -1.52 0.00 0.00 41.96 39.51 3knj s TYR 42 CO 0.04 0.11 0.11 -0.51 0.02 0.00 0.00 175.55 175.31 3knj s LEU 43 N -2.04 4.04 0.32 -1.29 1.43 -1.26 0.03 118.68 119.91 3knj s LEU 43 Ca 0.03 0.15 0.08 0.00 -1.03 0.00 0.00 54.13 53.36 3knj s LEU 43 Cb -0.08 -2.04 -0.03 0.00 0.03 0.00 0.00 46.19 44.07 3knj s LEU 43 CO 0.03 0.16 0.22 0.00 0.23 0.00 0.00 176.35 176.99 3knj s ALA 44 N 0.44 3.67 -0.20 4.21 0.00 -0.71 -3.96 121.76 125.21 3knj s ALA 44 Ca 0.06 -1.67 -0.19 0.00 0.00 0.00 0.00 51.96 50.16 3knj s ALA 44 Cb -0.12 -1.04 -0.03 0.00 0.00 0.00 0.00 23.12 21.93 3knj s ALA 44 CO -0.01 0.06 0.52 -1.58 0.00 0.00 0.00 175.76 174.76 3knj s HIS 45 N -2.32 3.37 -0.54 0.00 2.46 -0.43 -2.85 115.29 114.98 3knj s HIS 45 Ca 0.38 0.77 0.07 0.00 0.47 0.00 0.00 55.06 56.76 3knj s HIS 45 Cb -0.05 -2.68 0.25 0.00 -0.13 0.00 0.00 32.58 29.97 3knj s HIS 45 CO 0.25 -0.12 0.65 -3.47 -2.47 0.00 0.00 174.74 169.58 3knj n ASP 46 N 4.85 2.25 -0.15 9.88 4.64 0.39 -2.30 116.55 136.11 3knj n ASP 46 Ca -0.04 -3.13 -0.07 0.00 -1.38 0.00 0.00 54.79 50.17 3knj n ASP 46 Cb 0.50 -0.66 0.02 0.00 -1.04 0.00 0.00 41.12 39.94 3knj n ASP 46 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3knj h PRO 47 N 4.12 0.57 -0.00 -0.67 0.13 -1.94 -2.17 132.00 132.03 3knj h PRO 47 Ca 0.15 -0.03 0.00 0.00 -0.87 0.00 0.00 66.00 65.24 3knj h PRO 47 Cb 0.75 -0.13 0.00 0.00 0.13 0.00 0.00 31.00 31.76 3knj h PRO 47 CO 0.68 0.37 -0.03 0.39 -0.23 0.00 0.00 178.00 179.18 3knj n GLU 48 N -4.80 0.93 -2.74 0.86 1.02 -1.26 -4.86 120.64 109.80 3knj n GLU 48 Ca 0.02 -0.23 -0.26 0.00 -0.02 0.00 0.00 57.16 56.67 3knj n GLU 48 Cb 0.05 -1.50 0.03 0.00 -0.02 0.00 0.00 31.44 30.00 3knj n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3knj n GLU 49 N -0.83 -1.26 0.00 3.49 1.02 -0.81 -4.88 120.64 117.36 3knj n GLU 49 Ca 0.19 0.96 0.00 0.00 -0.02 0.00 0.00 57.16 58.29 3knj n GLU 49 Cb 0.22 -1.34 0.00 0.00 -0.02 0.00 0.00 31.44 30.30 3knj n GLU 49 CO 0.00 0.00 0.00 0.36 1.18 0.00 0.00 177.13 178.67 3knj n LYS 50 N -0.04 2.28 -2.75 3.49 2.85 -1.26 -4.98 118.16 117.75 3knj n LYS 50 Ca -0.06 0.00 -0.42 0.00 -1.05 0.00 0.00 58.31 56.78 3knj n LYS 50 Cb 0.47 -0.23 -0.03 0.00 -0.65 0.00 0.00 35.03 34.59 3knj n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 3knj s TYR 51 N -0.25 2.55 0.66 5.58 1.51 -1.26 -5.01 117.35 121.12 3knj s TYR 51 Ca 0.00 -0.41 -0.11 0.00 -1.01 0.00 0.00 57.07 55.54 3knj s TYR 51 Cb 0.00 -4.42 -0.01 0.00 -0.11 0.00 0.00 41.96 37.42 3knj s TYR 51 CO 0.00 -1.80 1.05 -1.59 -1.11 0.00 0.00 175.55 172.10 3knj s LYS 52 N 4.63 3.23 0.08 -0.62 0.00 -1.26 -5.00 119.74 120.80 3knj s LYS 52 Ca 0.27 0.87 -0.31 0.00 0.00 0.00 0.00 55.97 56.81 3knj s LYS 52 Cb -0.13 -2.03 -0.09 0.00 0.00 0.00 0.00 37.83 35.58 3knj s LYS 52 CO 0.11 -0.87 1.81 -1.17 0.00 0.00 0.00 175.35 175.23 3knj s LEU 53 N -5.37 4.39 0.00 2.77 2.96 -1.26 -2.29 118.68 119.88 3knj s LEU 53 Ca 0.57 2.65 0.00 0.00 -0.22 0.00 0.00 54.13 57.13 3knj s LEU 53 Cb -0.13 -3.56 0.00 0.00 0.50 0.00 0.00 46.19 43.01 3knj s LEU 53 CO 0.54 -0.98 0.00 0.61 -1.32 0.00 0.00 176.35 175.20 3knj n GLY 54 N 4.24 0.95 3.91 7.98 0.00 -1.20 -4.84 105.19 116.23 3knj n GLY 54 Ca 0.18 -0.01 -0.29 0.00 0.00 0.00 0.00 46.02 45.90 3knj n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3knj s ASP 55 N -2.01 6.43 0.08 1.61 1.11 -0.97 -1.23 116.67 121.69 3knj s ASP 55 Ca 0.00 0.47 -0.05 0.00 0.18 0.00 0.00 52.55 53.16 3knj s ASP 55 Cb 0.00 -2.04 -0.05 0.00 1.07 0.00 0.00 42.92 41.90 3knj s ASP 55 CO 0.00 0.01 0.31 -0.69 1.18 0.00 0.00 175.17 175.98 3knj s VAL 56 N -1.77 5.25 0.21 -1.27 1.01 -0.31 -2.26 120.40 121.26 3knj s VAL 56 Ca 0.39 0.03 -0.17 0.00 0.00 0.00 0.00 61.98 62.24 3knj s VAL 56 Cb -0.12 -3.61 0.02 0.00 0.00 0.00 0.00 36.38 32.68 3knj s VAL 56 CO 0.27 0.19 0.53 0.68 0.00 0.00 0.00 175.10 176.77 3knj s VAL 57 N -1.49 0.02 -0.20 2.92 -7.23 -0.26 -1.32 120.40 112.85 3knj s VAL 57 Ca 0.35 -0.90 -0.08 0.00 -1.81 0.00 0.00 61.98 59.55 3knj s VAL 57 Cb -0.13 -1.70 -0.04 0.00 0.56 0.00 0.00 36.38 35.07 3knj s VAL 57 CO 0.22 -0.10 0.07 -1.61 -0.31 0.00 0.00 175.10 173.37 3knj s GLU 58 N -3.90 3.90 0.14 4.82 2.02 -0.89 -2.38 118.70 122.42 3knj s GLU 58 Ca 0.11 -0.37 0.03 0.00 0.02 0.00 0.00 54.97 54.76 3knj s GLU 58 Cb -0.01 -3.25 -0.04 0.00 0.10 0.00 0.00 34.13 30.93 3knj s GLU 58 CO -0.00 0.16 0.20 0.42 0.02 0.00 0.00 175.26 176.06 3knj s ILE 59 N 0.69 4.94 0.05 -1.63 -1.09 0.25 -0.25 121.20 124.17 3knj s ILE 59 Ca 0.04 -0.82 0.05 0.00 -2.23 0.00 0.00 60.65 57.69 3knj s ILE 59 Cb -0.13 -3.51 -0.03 0.00 -1.58 0.00 0.00 42.46 37.21 3knj s ILE 59 CO 0.02 -0.06 -0.14 -0.51 -1.23 0.00 0.00 174.94 173.02 3knj s ILE 60 N -1.69 1.14 0.18 2.92 2.07 -0.24 -2.37 121.20 123.21 3knj s ILE 60 Ca 0.33 -1.14 -0.30 0.00 -1.41 0.00 0.00 60.65 58.12 3knj s ILE 60 Cb -0.11 -1.06 -0.08 0.00 0.13 0.00 0.00 42.46 41.34 3knj s ILE 60 CO 0.26 -0.09 1.27 -0.70 -1.91 0.00 0.00 174.94 173.77 3knj s GLU 61 N -1.41 4.42 0.28 3.50 2.12 -0.73 -1.84 118.70 125.04 3knj s GLU 61 Ca 0.00 1.98 -0.09 0.00 0.36 0.00 0.00 54.97 57.23 3knj s GLU 61 Cb -0.09 -3.22 -0.00 0.00 0.26 0.00 0.00 34.13 31.08 3knj s GLU 61 CO 0.02 -0.21 0.45 -1.12 -0.54 0.00 0.00 175.26 173.86 3knj s SER 62 N 0.33 0.24 -0.03 -1.70 0.01 -1.22 -4.83 113.70 106.50 3knj s SER 62 Ca 0.56 -1.15 -0.30 0.00 1.31 0.00 0.00 55.95 56.37 3knj s SER 62 Cb -0.35 0.60 -0.07 0.00 0.21 0.00 0.00 66.02 66.41 3knj s SER 62 CO 0.37 -1.18 1.96 -0.60 0.41 0.00 0.00 173.24 174.20 3knj s ARG 63 N -3.66 3.94 0.45 12.44 3.52 -1.26 -4.67 118.95 129.70 3knj s ARG 63 Ca 0.26 2.41 -0.14 0.00 -0.13 0.00 0.00 55.73 58.14 3knj s ARG 63 Cb 0.00 -4.18 -0.11 0.00 -1.56 0.00 0.00 34.95 29.10 3knj s ARG 63 CO 0.13 -1.18 -0.19 -2.30 -0.81 0.00 0.00 175.30 170.95 3knj n PRO 64 N 7.73 0.00 0.00 5.12 -0.02 -1.26 -4.90 135.00 141.68 3knj n PRO 64 Ca 0.21 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.69 3knj n PRO 64 Cb 0.42 -0.76 0.00 0.00 -0.02 0.00 0.00 33.50 33.14 3knj n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3knj n ILE 65 N -1.29 0.00 -3.58 4.25 5.41 -0.81 -5.01 119.36 118.33 3knj n ILE 65 Ca 0.05 0.00 0.03 0.00 1.00 0.00 0.00 62.75 63.83 3knj n ILE 65 Cb 0.37 0.05 -0.00 0.00 -0.71 0.00 0.00 39.64 39.35 3knj n ILE 65 CO 0.00 0.00 0.00 -0.94 0.00 0.00 0.00 176.55 175.61 3knj s SER 66 N -0.83 -0.02 0.01 4.38 1.04 -1.11 -5.02 113.70 112.14 3knj s SER 66 Ca 0.00 -0.06 -0.34 0.00 0.48 0.00 0.00 55.95 56.04 3knj s SER 66 Cb 0.00 0.07 -0.12 0.00 0.10 0.00 0.00 66.02 66.07 3knj s SER 66 CO 0.00 -0.13 1.79 1.17 0.98 0.00 0.00 173.24 177.05 3knj n LYS 67 N -0.50 2.26 0.00 4.02 4.81 -1.26 -1.41 118.16 126.08 3knj n LYS 67 Ca -0.09 0.82 0.00 0.00 -0.87 0.00 0.00 58.31 58.17 3knj n LYS 67 Cb 0.63 -2.66 0.00 0.00 0.02 0.00 0.00 35.03 33.03 3knj n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3knj n ARG 68 N 5.65 0.00 -3.23 1.64 3.00 -1.26 -4.93 116.66 117.53 3knj n ARG 68 Ca 0.20 0.00 -0.46 0.00 -0.00 0.00 0.00 57.85 57.59 3knj n ARG 68 Cb 0.31 -0.47 -0.02 0.00 0.00 0.00 0.00 32.46 32.27 3knj n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3knj s LYS 69 N -0.04 3.54 -0.29 -0.14 2.20 -0.50 -4.32 119.74 120.19 3knj s LYS 69 Ca 0.00 -2.21 0.19 0.00 -0.36 0.00 0.00 55.97 53.59 3knj s LYS 69 Cb 0.00 -4.52 0.49 0.00 -1.51 0.00 0.00 37.83 32.29 3knj s LYS 69 CO 0.00 -1.41 1.09 0.54 -0.36 0.00 0.00 175.35 175.20 3knj n ARG 70 N 4.73 1.96 -3.66 4.03 1.74 -1.26 -1.92 116.66 122.29 3knj n ARG 70 Ca 0.13 -3.60 -0.07 0.00 -0.77 0.00 0.00 57.85 53.54 3knj n ARG 70 Cb 0.47 -1.66 -0.08 0.00 -1.02 0.00 0.00 32.46 30.16 3knj n ARG 70 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3knj s PHE 71 N -3.61 -0.90 0.38 -1.55 0.08 -1.25 -3.46 117.98 107.67 3knj s PHE 71 Ca 0.32 1.72 0.01 0.00 0.12 0.00 0.00 56.93 59.10 3knj s PHE 71 Cb 0.37 0.45 -0.02 0.00 -0.57 0.00 0.00 43.02 43.25 3knj s PHE 71 CO -0.02 -0.49 0.58 1.03 -0.10 0.00 0.00 175.22 176.22 3knj s ARG 72 N 2.20 3.26 -0.72 0.44 0.52 -0.77 -1.32 118.95 122.57 3knj s ARG 72 Ca -0.06 -0.49 -0.22 0.00 -0.52 0.00 0.00 55.73 54.43 3knj s ARG 72 Cb -0.10 -2.65 0.08 0.00 0.52 0.00 0.00 34.95 32.80 3knj s ARG 72 CO -0.15 -0.03 1.03 0.08 0.02 0.00 0.00 175.30 176.25 3knj s VAL 73 N -2.39 4.33 0.00 3.52 1.01 -0.97 -1.08 120.40 124.82 3knj s VAL 73 Ca 0.44 -0.51 -0.02 0.00 0.00 0.00 0.00 61.98 61.88 3knj s VAL 73 Cb -0.10 -4.73 -0.01 0.00 0.00 0.00 0.00 36.38 31.54 3knj s VAL 73 CO 0.36 -1.51 0.98 0.25 0.00 0.00 0.00 175.10 175.18 3knj h LEU 74 N 11.37 -0.07 -7.01 3.92 7.12 -0.93 -3.47 115.31 126.24 3knj h LEU 74 Ca -0.20 0.00 0.05 0.00 0.13 0.00 0.00 57.88 57.86 3knj h LEU 74 Cb 1.06 0.02 -0.21 0.00 -0.53 0.00 0.00 40.66 41.00 3knj h LEU 74 CO 1.19 -0.05 -0.12 0.00 -0.13 0.00 0.00 178.44 179.33 3knj s ARG 75 N -3.07 0.58 -0.00 1.25 1.70 -1.19 -4.96 118.95 113.26 3knj s ARG 75 Ca -0.01 1.37 -0.30 0.00 -0.47 0.00 0.00 55.73 56.32 3knj s ARG 75 Cb 0.00 0.67 -0.07 0.00 -0.57 0.00 0.00 34.95 34.98 3knj s ARG 75 CO 0.03 -0.19 1.82 -0.48 -1.08 0.00 0.00 175.30 175.40 3knj s LEU 76 N 2.60 4.38 -0.10 -1.89 0.05 -1.26 -2.08 118.68 120.37 3knj s LEU 76 Ca -0.07 2.47 0.16 0.00 0.05 0.00 0.00 54.13 56.74 3knj s LEU 76 Cb -0.11 -3.53 0.64 0.00 -2.05 0.00 0.00 46.19 41.14 3knj s LEU 76 CO -0.19 -0.99 1.52 0.52 -0.55 0.00 0.00 176.35 176.66 3knj n VAL 77 N 5.50 1.62 0.00 1.48 0.31 -0.43 -4.83 118.33 121.98 3knj n VAL 77 Ca 0.19 -1.03 0.00 0.00 -0.01 0.00 0.00 64.34 63.49 3knj n VAL 77 Cb 0.42 0.05 0.00 0.00 -0.91 0.00 0.00 33.84 33.40 3knj n VAL 77 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3knj n GLU 78 N 0.95 0.00 -2.82 5.55 0.28 -1.24 -4.96 120.64 118.40 3knj n GLU 78 Ca 0.23 0.00 -0.34 0.00 -0.16 0.00 0.00 57.16 56.89 3knj n GLU 78 Cb 0.80 0.00 -0.07 0.00 1.43 0.00 0.00 31.44 33.61 3knj n GLU 78 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 3knj s SER 79 N 0.00 7.00 -0.08 -1.84 0.15 -1.26 -1.16 113.70 116.50 3knj s SER 79 Ca 0.00 1.71 -0.02 0.00 0.70 0.00 0.00 55.95 58.34 3knj s SER 79 Cb 0.00 -2.54 0.00 0.00 -1.71 0.00 0.00 66.02 61.77 3knj s SER 79 CO 0.00 -0.32 0.08 0.61 1.20 0.00 0.00 173.24 174.81 3knj n GLY 80 N -0.46 -1.74 2.58 9.45 0.00 -1.20 -4.94 105.19 108.88 3knj n GLY 80 Ca 0.06 0.07 -0.12 0.00 0.00 0.00 0.00 46.02 46.04 3knj n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knj n ARG 81 N -0.22 1.00 0.22 1.61 1.74 -0.36 -4.98 116.66 115.67 3knj n ARG 81 Ca 0.02 -2.33 0.15 0.00 -0.77 0.00 0.00 57.85 54.91 3knj n ARG 81 Cb 0.06 -1.23 0.57 0.00 -1.02 0.00 0.00 32.46 30.84 3knj n ARG 81 CO 0.00 0.00 0.00 0.52 -1.52 0.00 0.00 177.63 176.63 3knj h MET 82 N 3.03 0.00 0.00 5.56 2.86 -1.94 -2.93 114.93 121.51 3knj h MET 82 Ca -0.04 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.60 3knj h MET 82 Cb 1.06 0.00 0.00 0.00 0.06 0.00 0.00 31.60 32.72 3knj h MET 82 CO 0.24 0.00 0.00 0.38 1.06 0.00 0.00 176.91 178.59 3knj h ASP 83 N 0.00 0.00 0.17 1.22 2.03 -1.94 -0.15 116.42 117.74 3knj h ASP 83 Ca 0.00 0.00 -0.35 0.00 -0.73 0.00 0.00 57.03 55.95 3knj h ASP 83 Cb 0.52 0.00 -0.04 0.00 -0.83 0.00 0.00 39.33 38.99 3knj h ASP 83 CO 0.00 0.00 -2.06 0.18 -1.03 0.00 0.00 179.24 176.33 3knj n LEU 84 N -2.99 2.10 -0.29 0.15 4.77 -1.11 -3.90 117.00 115.74 3knj n LEU 84 Ca -0.02 0.17 0.10 0.00 -0.03 0.00 0.00 56.01 56.23 3knj n LEU 84 Cb 0.13 -0.67 0.26 0.00 -2.33 0.00 0.00 43.42 40.81 3knj n LEU 84 CO 0.21 0.74 1.03 0.58 -1.33 0.00 0.00 177.39 178.62 3knj h VAL 85 N 0.04 0.54 -0.12 4.08 2.07 -1.10 0.27 116.25 122.03 3knj h VAL 85 Ca -0.44 -0.14 -0.13 0.00 0.82 0.00 0.00 66.70 66.81 3knj h VAL 85 Cb 2.02 0.09 -0.01 0.00 -1.52 0.00 0.00 31.29 31.87 3knj h VAL 85 CO 0.05 0.08 -0.50 -0.33 0.02 0.00 0.00 177.57 176.88 3knj h GLU 86 N 0.42 0.32 -0.71 1.57 4.39 -1.63 -0.83 114.58 118.10 3knj h GLU 86 Ca 0.50 -0.18 0.05 0.00 0.34 0.00 0.00 59.36 60.07 3knj h GLU 86 Cb 0.88 0.01 -0.04 0.00 -0.10 0.00 0.00 28.75 29.50 3knj h GLU 86 CO -0.49 0.75 0.47 0.87 -1.16 0.00 0.00 179.01 179.45 3knj h LYS 87 N 0.25 0.78 0.00 2.33 1.79 -0.58 0.18 116.57 121.31 3knj h LYS 87 Ca 0.01 -0.05 0.00 0.00 -2.18 0.00 0.00 60.65 58.43 3knj h LYS 87 Cb 0.97 -0.18 0.00 0.00 -1.58 0.00 0.00 32.23 31.45 3knj h LYS 87 CO 0.08 0.51 -0.12 -0.92 -1.08 0.00 0.00 179.45 177.93 3knj h TYR 88 N 0.80 0.00 -0.89 -1.35 3.20 -1.33 -3.31 116.97 114.09 3knj h TYR 88 Ca 0.30 0.00 0.28 0.00 3.14 0.00 0.00 58.73 62.45 3knj h TYR 88 Cb 0.16 0.00 -0.16 0.00 1.54 0.00 0.00 36.73 38.27 3knj h TYR 88 CO -0.00 0.00 0.14 -0.11 -1.64 0.00 0.00 178.16 176.55 3knj n LEU 89 N -4.31 0.00 -0.01 2.82 0.00 -0.33 -0.25 117.00 114.93 3knj n LEU 89 Ca -0.02 1.51 -0.13 0.00 0.00 0.00 0.00 56.01 57.37 3knj n LEU 89 Cb 0.06 -0.60 -0.01 0.00 0.00 0.00 0.00 43.42 42.88 3knj n LEU 89 CO 0.02 -1.57 0.38 0.40 0.00 0.00 0.00 177.39 176.62 3knj h ILE 90 N 0.00 1.31 -0.81 1.96 1.08 -0.83 -2.55 117.51 117.67 3knj h ILE 90 Ca 0.60 -1.92 0.18 0.00 -0.39 0.00 0.00 64.86 63.32 3knj h ILE 90 Cb 1.34 1.89 -0.05 0.00 -3.07 0.00 0.00 36.82 36.93 3knj h ILE 90 CO -0.80 0.60 0.54 0.03 -0.69 0.00 0.00 178.15 177.84 3knj h ARG 91 N 0.47 0.34 0.17 2.37 3.08 -0.71 -2.57 114.38 117.53 3knj h ARG 91 Ca -0.02 -0.02 -0.01 0.00 0.07 0.00 0.00 59.98 60.00 3knj h ARG 91 Cb 1.25 -0.08 0.00 0.00 0.08 0.00 0.00 29.97 31.23 3knj h ARG 91 CO 0.13 0.23 -0.08 -0.09 -1.07 0.00 0.00 179.97 179.09 3knj h ARG 92 N 0.35 -0.21 -0.57 0.04 2.43 -1.13 -3.34 114.38 111.94 3knj h ARG 92 Ca 0.41 0.01 0.06 0.00 -0.81 0.00 0.00 59.98 59.65 3knj h ARG 92 Cb 1.05 0.05 -0.07 0.00 -0.42 0.00 0.00 29.97 30.58 3knj h ARG 92 CO -0.13 -0.14 -0.32 1.04 -1.51 0.00 0.00 179.97 178.91 3knj n GLN 93 N -2.90 -0.23 -0.02 0.20 6.02 -0.98 0.93 117.38 120.40 3knj n GLN 93 Ca -0.03 0.87 0.24 0.00 -0.01 0.00 0.00 57.00 58.07 3knj n GLN 93 Cb 0.09 -1.28 0.67 0.00 1.02 0.00 0.00 30.24 30.74 3knj n GLN 93 CO 0.00 0.00 0.00 -0.91 -1.01 0.00 0.00 177.06 175.14 3knj h ASN 94 N 0.00 0.00 -0.76 1.08 2.35 -1.65 0.15 115.58 116.75 3knj h ASN 94 Ca 0.11 0.00 0.07 0.00 -0.55 0.00 0.00 56.30 55.93 3knj h ASN 94 Cb 0.25 0.00 -0.06 0.00 0.05 0.00 0.00 38.32 38.56 3knj h ASN 94 CO -0.55 0.00 0.43 1.88 -1.65 0.00 0.00 177.43 177.55 3knj h TYR 95 N 0.00 0.79 0.00 1.19 0.05 0.44 0.19 116.97 119.63 3knj h TYR 95 Ca 0.30 0.03 0.00 0.00 0.05 0.00 0.00 58.73 59.11 3knj h TYR 95 Cb 1.65 -0.24 0.00 0.00 1.01 0.00 0.00 36.73 39.14 3knj h TYR 95 CO 0.00 0.35 0.53 1.49 -1.05 0.00 0.00 178.16 179.49 3knj h GLU 96 N 0.76 0.00 0.03 4.88 4.81 -1.09 0.17 114.58 124.14 3knj h GLU 96 Ca 0.35 0.00 -0.37 0.00 -0.13 0.00 0.00 59.36 59.21 3knj h GLU 96 Cb 0.26 0.00 -0.05 0.00 0.63 0.00 0.00 28.75 29.59 3knj h GLU 96 CO -0.21 0.00 -2.25 0.43 -0.73 0.00 0.00 179.01 176.25 3knj n SER 97 N -2.65 1.50 -3.24 1.04 7.64 0.63 -4.45 113.62 114.09 3knj n SER 97 Ca -0.01 0.04 -0.24 0.00 1.01 0.00 0.00 58.87 59.67 3knj n SER 97 Cb 0.56 -0.21 -0.02 0.00 -1.01 0.00 0.00 64.21 63.53 3knj n SER 97 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 3knj n LEU 98 N -3.19 3.97 -4.72 -3.43 4.32 0.59 -4.79 117.00 109.76 3knj n LEU 98 Ca -0.37 -2.59 -0.31 0.00 -0.02 0.00 0.00 56.01 52.72 3knj n LEU 98 Cb 1.05 -1.00 -0.09 0.00 -1.62 0.00 0.00 43.42 41.76 3knj n LEU 98 CO 0.36 0.10 -0.26 -0.94 -1.22 0.00 0.00 177.39 175.42 3knj s SER 99 N 4.04 4.01 -0.42 -1.43 1.04 -1.26 -5.01 113.70 114.66 3knj s SER 99 Ca 0.38 -1.58 0.05 0.00 0.48 0.00 0.00 55.95 55.28 3knj s SER 99 Cb 0.10 0.28 0.30 0.00 0.10 0.00 0.00 66.02 66.80 3knj s SER 99 CO 0.01 -0.75 1.16 0.29 0.98 0.00 0.00 173.24 174.93 3knj n LYS 100 N -1.17 0.69 0.00 4.02 5.02 -1.26 -5.20 118.16 120.26 3knj n LYS 100 Ca -0.15 -1.50 0.00 0.00 -2.02 0.00 0.00 58.31 54.64 3knj n LYS 100 Cb 0.67 -0.83 0.00 0.00 -0.02 0.00 0.00 35.03 34.85 3knj n LYS 100 CO 0.00 0.00 0.00 -2.13 -0.52 0.00 0.00 177.40 174.75