#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knb s GLY 3 N 0.00 1.88 -0.03 -1.23 0.00 -1.26 -4.77 107.32 101.91 3knb s GLY 3 Ca 0.00 0.50 0.02 0.00 0.00 0.00 0.00 44.72 45.24 3knb s GLY 3 CO 0.00 2.32 -0.09 -0.42 0.00 0.00 0.00 173.10 174.91 3knb s ILE 4 N 2.84 0.78 0.86 0.90 1.01 -0.18 -4.98 121.20 122.43 3knb s ILE 4 Ca 0.54 -0.33 -0.11 0.00 0.00 0.00 0.00 60.65 60.75 3knb s ILE 4 Cb -0.22 -0.71 0.11 0.00 0.01 0.00 0.00 42.46 41.65 3knb s ILE 4 CO 0.17 0.25 1.11 -2.16 0.00 0.00 0.00 174.94 174.31 3knb s PRO 5 N 0.37 1.53 0.55 2.79 0.04 -1.26 -1.51 135.00 137.51 3knb s PRO 5 Ca -0.06 1.24 -0.19 0.00 0.04 0.00 0.00 61.00 62.03 3knb s PRO 5 Cb -0.10 -1.81 -0.06 0.00 0.04 0.00 0.00 34.50 32.57 3knb s PRO 5 CO 0.01 -2.17 1.13 -2.14 0.04 0.00 0.00 177.00 173.87 3knb s PRO 6 N -4.80 3.33 -0.04 0.56 0.02 -1.26 -4.50 135.00 128.32 3knb s PRO 6 Ca 0.64 1.62 -0.00 0.00 0.02 0.00 0.00 61.00 63.27 3knb s PRO 6 Cb -0.20 -2.00 0.03 0.00 0.02 0.00 0.00 34.50 32.35 3knb s PRO 6 CO 0.57 -0.87 0.02 0.21 -0.33 0.00 0.00 177.00 176.60 3knb s LYS 7 N -3.30 0.23 -0.14 5.54 2.20 -0.33 -4.40 119.74 119.55 3knb s LYS 7 Ca 0.73 0.16 -0.27 0.00 -0.36 0.00 0.00 55.97 56.23 3knb s LYS 7 Cb -0.24 -0.55 -0.01 0.00 -1.51 0.00 0.00 37.83 35.52 3knb s LYS 7 CO 0.27 -0.21 0.90 0.42 -0.36 0.00 0.00 175.35 176.37 3knb s ILE 8 N 1.44 4.85 -0.00 5.43 1.01 -1.26 -1.65 121.20 131.02 3knb s ILE 8 Ca -0.04 1.78 -0.25 0.00 0.00 0.00 0.00 60.65 62.14 3knb s ILE 8 Cb -0.13 -4.20 -0.19 0.00 0.01 0.00 0.00 42.46 37.95 3knb s ILE 8 CO -0.03 0.02 1.31 -0.33 0.00 0.00 0.00 174.94 175.92 3knb h GLU 9 N 7.22 -0.05 -1.22 2.79 4.39 -1.55 -3.47 114.58 122.69 3knb h GLU 9 Ca -0.30 0.00 0.17 0.00 0.34 0.00 0.00 59.36 59.57 3knb h GLU 9 Cb 1.14 0.01 -0.31 0.00 -0.10 0.00 0.00 28.75 29.49 3knb h GLU 9 CO 0.84 0.35 0.70 0.00 -1.16 0.00 0.00 179.01 179.75 3knb s ALA 10 N -4.56 -2.33 -0.01 3.43 0.00 -1.26 -5.08 121.76 111.95 3knb s ALA 10 Ca -0.15 1.88 0.00 0.00 0.00 0.00 0.00 51.96 53.69 3knb s ALA 10 Cb 0.02 -1.78 0.01 0.00 0.00 0.00 0.00 23.12 21.37 3knb s ALA 10 CO 0.65 -0.22 0.01 -1.17 0.00 0.00 0.00 175.76 175.03 3knb s LEU 11 N 0.56 1.58 0.63 0.00 2.96 -1.26 -4.63 118.68 118.52 3knb s LEU 11 Ca -0.00 0.01 -0.19 0.00 -0.22 0.00 0.00 54.13 53.73 3knb s LEU 11 Cb -0.04 -0.05 -0.02 0.00 0.50 0.00 0.00 46.19 46.58 3knb s LEU 11 CO -0.12 -0.06 1.28 -2.65 -1.32 0.00 0.00 176.35 173.48 3knb n PRO 12 N 3.58 1.20 0.09 0.98 -0.02 -1.26 -4.91 135.00 134.66 3knb n PRO 12 Ca -0.19 0.46 -0.12 0.00 -2.02 0.00 0.00 63.50 61.63 3knb n PRO 12 Cb 0.55 -2.51 -0.13 0.00 -0.02 0.00 0.00 33.50 31.40 3knb n PRO 12 CO 0.00 0.00 0.00 0.77 1.98 0.00 0.00 175.50 178.25 3knb h SER 13 N 0.68 0.27 -3.64 2.55 0.02 -1.95 -3.39 113.55 108.10 3knb h SER 13 Ca -0.51 -0.28 -0.21 0.00 -0.84 0.00 0.00 61.79 59.95 3knb h SER 13 Cb 1.34 -0.09 -0.29 0.00 0.14 0.00 0.00 62.40 63.50 3knb h SER 13 CO 0.53 1.21 -0.56 -1.81 -1.14 0.00 0.00 176.83 175.07 3knb s ASP 14 N -6.98 -0.14 0.06 3.07 1.01 -1.26 -0.72 116.67 111.70 3knb s ASP 14 Ca -0.02 0.31 0.01 0.00 0.71 0.00 0.00 52.55 53.56 3knb s ASP 14 Cb 0.08 0.27 -0.03 0.00 1.01 0.00 0.00 42.92 44.24 3knb s ASP 14 CO 0.86 -0.09 -0.05 0.27 0.21 0.00 0.00 175.17 176.36 3knb s ILE 15 N 0.53 0.46 0.11 0.77 -4.36 -0.19 -4.93 121.20 113.59 3knb s ILE 15 Ca -0.04 -1.56 0.03 0.00 -0.26 0.00 0.00 60.65 58.82 3knb s ILE 15 Cb -0.05 -1.20 -0.04 0.00 1.25 0.00 0.00 42.46 42.42 3knb s ILE 15 CO -0.02 -0.74 -0.09 -0.44 0.24 0.00 0.00 174.94 173.88 3knb s SER 16 N -2.45 1.47 -0.10 4.36 0.01 -1.26 -0.41 113.70 115.32 3knb s SER 16 Ca 0.02 -0.93 -0.23 0.00 1.31 0.00 0.00 55.95 56.12 3knb s SER 16 Cb 0.00 0.03 0.05 0.00 0.21 0.00 0.00 66.02 66.31 3knb s SER 16 CO -0.04 -0.34 0.54 -0.51 0.41 0.00 0.00 173.24 173.30 3knb s ILE 17 N -3.04 0.01 0.25 1.44 1.10 -0.78 -4.95 121.20 115.24 3knb s ILE 17 Ca 0.11 -0.12 -0.30 0.00 -0.51 0.00 0.00 60.65 59.83 3knb s ILE 17 Cb 0.01 -0.82 -0.09 0.00 0.15 0.00 0.00 42.46 41.70 3knb s ILE 17 CO -0.01 -0.07 0.96 -1.81 -2.11 0.00 0.00 174.94 171.90 3knb s ASP 18 N -0.70 7.58 0.25 4.50 1.01 -1.26 -0.84 116.67 127.21 3knb s ASP 18 Ca -0.08 1.98 -0.31 0.00 0.71 0.00 0.00 52.55 54.86 3knb s ASP 18 Cb -0.03 -2.61 -0.13 0.00 1.01 0.00 0.00 42.92 41.16 3knb s ASP 18 CO 0.05 0.10 1.40 1.21 0.21 0.00 0.00 175.17 178.15 3knb n GLU 19 N 1.38 2.06 0.00 8.23 2.13 -1.20 -1.96 120.64 131.29 3knb n GLU 19 Ca -0.02 0.73 0.00 0.00 0.66 0.00 0.00 57.16 58.54 3knb n GLU 19 Cb 0.47 -2.39 0.00 0.00 0.27 0.00 0.00 31.44 29.79 3knb n GLU 19 CO 0.00 0.00 0.00 0.41 -0.41 0.00 0.00 177.13 177.13 3knb n GLY 20 N 2.05 1.33 3.14 8.31 0.00 0.60 -4.91 105.19 115.71 3knb n GLY 20 Ca 0.11 0.00 -0.16 0.00 0.00 0.00 0.00 46.02 45.97 3knb n GLY 20 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 3knb n LYS 21 N -2.00 0.58 -4.02 1.61 4.76 -0.83 -4.28 118.16 113.98 3knb n LYS 21 Ca 0.00 -2.46 -0.35 0.00 -2.87 0.00 0.00 58.31 52.63 3knb n LYS 21 Cb 0.00 -0.25 -0.11 0.00 -1.84 0.00 0.00 35.03 32.83 3knb n LYS 21 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 3knb s VAL 22 N -1.98 4.54 -0.14 -0.18 1.01 -1.26 -1.21 120.40 121.18 3knb s VAL 22 Ca 0.50 -0.12 -0.02 0.00 0.00 0.00 0.00 61.98 62.34 3knb s VAL 22 Cb -0.04 -3.06 -0.03 0.00 0.00 0.00 0.00 36.38 33.26 3knb s VAL 22 CO 0.32 0.44 -0.06 -0.22 0.00 0.00 0.00 175.10 175.58 3knb s LEU 23 N 0.64 3.14 -0.12 3.92 2.96 -0.44 -4.98 118.68 123.81 3knb s LEU 23 Ca 0.02 -0.15 0.02 0.00 -0.22 0.00 0.00 54.13 53.80 3knb s LEU 23 Cb -0.13 -1.74 0.02 0.00 0.50 0.00 0.00 46.19 44.83 3knb s LEU 23 CO 0.02 0.20 -0.16 -0.89 -1.32 0.00 0.00 176.35 174.20 3knb s THR 24 N 0.18 1.55 -0.06 3.68 2.01 -1.26 -0.46 115.64 121.28 3knb s THR 24 Ca -0.03 -0.67 0.02 0.00 0.31 0.00 0.00 61.69 61.32 3knb s THR 24 Cb -0.14 -1.42 0.01 0.00 0.01 0.00 0.00 72.50 70.96 3knb s THR 24 CO 0.03 0.45 -0.11 0.54 -0.69 0.00 0.00 174.62 174.84 3knb s VAL 25 N 1.04 1.06 0.28 3.82 0.11 -0.13 -5.00 120.40 121.58 3knb s VAL 25 Ca -0.05 -0.44 0.06 0.00 -2.93 0.00 0.00 61.98 58.62 3knb s VAL 25 Cb -0.15 -0.97 -0.06 0.00 -1.53 0.00 0.00 36.38 33.67 3knb s VAL 25 CO -0.03 0.34 -0.05 0.00 -3.33 0.00 0.00 175.10 172.03 3knb s ALA 26 N 0.65 2.31 -0.28 1.54 0.00 -1.26 -0.48 121.76 124.23 3knb s ALA 26 Ca -0.13 -1.90 -0.16 0.00 0.00 0.00 0.00 51.96 49.77 3knb s ALA 26 Cb -0.15 0.24 0.10 0.00 0.00 0.00 0.00 23.12 23.30 3knb s ALA 26 CO 0.03 -0.10 0.77 0.00 0.00 0.00 0.00 175.76 176.46 3knb s ALA 28 N 1.63 3.30 0.17 0.00 0.00 -1.26 -1.01 121.76 124.59 3knb s ALA 28 Ca -0.09 -0.18 -0.15 0.00 0.00 0.00 0.00 51.96 51.54 3knb s ALA 28 Cb -0.05 -2.78 0.02 0.00 0.00 0.00 0.00 23.12 20.31 3knb s ALA 28 CO -0.19 -0.14 0.44 -0.59 0.00 0.00 0.00 175.76 175.28 3knb s PHE 29 N -2.52 0.00 0.22 0.00 -0.12 -0.75 -1.24 117.98 113.56 3knb s PHE 29 Ca 0.52 -0.35 0.03 0.00 -0.05 0.00 0.00 56.93 57.08 3knb s PHE 29 Cb -0.10 0.25 -0.05 0.00 -0.63 0.00 0.00 43.02 42.49 3knb s PHE 29 CO 0.35 -0.83 -0.00 0.95 -0.05 0.00 0.00 175.22 175.64 3knb s THR 30 N -3.89 0.95 0.00 -4.49 -4.23 -0.66 -4.52 115.64 98.81 3knb s THR 30 Ca 0.10 -2.02 0.00 0.00 -1.18 0.00 0.00 61.69 58.59 3knb s THR 30 Cb 0.01 -2.28 0.00 0.00 1.34 0.00 0.00 72.50 71.56 3knb s THR 30 CO -0.04 -0.36 0.00 0.61 -0.54 0.00 0.00 174.62 174.29 3knb n GLY 31 N -0.37 3.73 2.68 3.99 0.00 -1.26 -1.18 105.19 112.78 3knb n GLY 31 Ca -0.05 -0.45 -0.23 0.00 0.00 0.00 0.00 46.02 45.28 3knb n GLY 31 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 3knb s GLU 32 N -1.71 0.21 1.01 1.61 2.56 -0.57 -3.36 118.70 118.46 3knb s GLU 32 Ca 0.00 0.08 -0.12 0.00 0.00 0.00 0.00 54.97 54.93 3knb s GLU 32 Cb 0.00 -1.20 0.20 0.00 2.00 0.00 0.00 34.13 35.12 3knb s GLU 32 CO 0.00 -0.46 1.08 -2.14 -0.56 0.00 0.00 175.26 173.18 3knb s PRO 33 N 2.08 0.30 0.12 4.30 0.02 -1.26 -1.01 135.00 139.54 3knb s PRO 33 Ca 0.03 0.80 -0.35 0.00 0.02 0.00 0.00 61.00 61.50 3knb s PRO 33 Cb -0.14 -1.70 -0.15 0.00 0.02 0.00 0.00 34.50 32.53 3knb s PRO 33 CO -0.06 -2.89 1.47 2.41 -0.33 0.00 0.00 177.00 177.60 3knb n THR 34 N -4.33 0.01 -1.72 0.99 -1.04 -1.21 -4.86 114.28 102.11 3knb n THR 34 Ca 0.06 -0.00 -0.31 0.00 -2.04 0.00 0.00 64.05 61.75 3knb n THR 34 Cb 0.55 -1.21 0.03 0.00 -1.82 0.00 0.00 70.33 67.89 3knb n THR 34 CO 0.00 0.00 0.00 -2.16 -0.64 0.00 0.00 175.07 172.27 3knb s PRO 35 N 0.75 3.18 0.07 -2.82 0.04 -1.26 -4.91 135.00 130.05 3knb s PRO 35 Ca 0.82 0.93 -0.30 0.00 0.04 0.00 0.00 61.00 62.48 3knb s PRO 35 Cb -0.81 -2.02 -0.05 0.00 0.04 0.00 0.00 34.50 31.66 3knb s PRO 35 CO 0.42 -0.91 1.01 -2.00 0.04 0.00 0.00 177.00 175.56 3knb s GLU 36 N -4.95 4.60 -0.17 4.56 2.12 0.47 -4.85 118.70 120.47 3knb s GLU 36 Ca 0.58 1.50 -0.06 0.00 0.36 0.00 0.00 54.97 57.34 3knb s GLU 36 Cb -0.13 -3.40 -0.04 0.00 0.26 0.00 0.00 34.13 30.82 3knb s GLU 36 CO 0.52 0.04 0.04 0.08 -0.54 0.00 0.00 175.26 175.41 3knb s VAL 37 N 0.49 4.58 -0.08 3.70 1.01 -1.26 -1.86 120.40 126.98 3knb s VAL 37 Ca 0.50 -0.11 0.01 0.00 0.00 0.00 0.00 61.98 62.38 3knb s VAL 37 Cb -0.24 -3.05 0.02 0.00 0.00 0.00 0.00 36.38 33.12 3knb s VAL 37 CO 0.30 0.48 -0.07 -0.89 0.00 0.00 0.00 175.10 174.91 3knb s THR 38 N 0.30 0.88 -0.08 3.92 2.01 -0.07 -5.01 115.64 117.59 3knb s THR 38 Ca 0.02 -0.26 -0.05 0.00 0.31 0.00 0.00 61.69 61.71 3knb s THR 38 Cb -0.13 -0.88 -0.04 0.00 0.01 0.00 0.00 72.50 71.46 3knb s THR 38 CO 0.01 0.32 0.13 0.26 -0.69 0.00 0.00 174.62 174.65 3knb s TRP 39 N 1.26 3.53 0.07 4.92 0.52 -1.26 -0.44 118.94 127.54 3knb s TRP 39 Ca -0.04 0.43 -0.09 0.00 0.02 0.00 0.00 56.10 56.42 3knb s TRP 39 Cb -0.14 -1.88 -0.00 0.00 -1.15 0.00 0.00 33.47 30.30 3knb s TRP 39 CO -0.03 0.68 0.18 -1.54 0.02 0.00 0.00 176.95 176.26 3knb s SER 40 N -1.31 0.10 -0.05 2.95 1.04 -0.22 -0.45 113.70 115.77 3knb s SER 40 Ca 0.19 -0.56 -0.07 0.00 0.48 0.00 0.00 55.95 55.99 3knb s SER 40 Cb -0.12 0.31 0.01 0.00 0.10 0.00 0.00 66.02 66.33 3knb s SER 40 CO 0.08 -0.66 0.18 0.00 0.98 0.00 0.00 173.24 173.82 3knb n GLY 42 N 2.50 0.87 2.21 0.00 0.00 -1.26 -1.29 105.19 108.22 3knb n GLY 42 Ca -0.16 -0.08 -0.01 0.00 0.00 0.00 0.00 46.02 45.77 3knb n GLY 42 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 3knb n GLY 43 N -0.79 0.43 3.29 -0.02 0.00 -1.26 -5.01 105.19 101.84 3knb n GLY 43 Ca -0.21 -0.11 -0.32 0.00 0.00 0.00 0.00 46.02 45.38 3knb n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 3knb s ARG 44 N -0.71 3.11 0.33 1.61 0.52 -0.41 -5.10 118.95 118.29 3knb s ARG 44 Ca 0.00 -0.80 -0.29 0.00 -0.52 0.00 0.00 55.73 54.12 3knb s ARG 44 Cb 0.00 -2.42 -0.12 0.00 0.52 0.00 0.00 34.95 32.94 3knb s ARG 44 CO 0.00 0.23 1.48 1.17 0.02 0.00 0.00 175.30 178.20 3knb n LYS 45 N 3.41 2.52 -3.15 3.54 4.81 -1.26 -1.80 118.16 126.23 3knb n LYS 45 Ca -0.18 0.89 -0.40 0.00 -0.87 0.00 0.00 58.31 57.75 3knb n LYS 45 Cb 0.53 -2.60 -0.06 0.00 0.02 0.00 0.00 35.03 32.92 3knb n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 3knb s ILE 46 N -0.66 5.06 0.09 3.15 -1.09 0.40 -4.91 121.20 123.25 3knb s ILE 46 Ca 0.58 1.16 0.03 0.00 -2.23 0.00 0.00 60.65 60.20 3knb s ILE 46 Cb -0.52 -3.93 -0.04 0.00 -1.58 0.00 0.00 42.46 36.40 3knb s ILE 46 CO 0.57 0.17 0.10 -1.00 -1.23 0.00 0.00 174.94 173.55 3knb s HIS 47 N 1.54 3.21 0.29 3.97 3.76 -1.26 -4.69 115.29 122.11 3knb s HIS 47 Ca 0.29 0.07 -0.29 0.00 -0.15 0.00 0.00 55.06 54.98 3knb s HIS 47 Cb -0.16 -1.61 -0.10 0.00 1.11 0.00 0.00 32.58 31.82 3knb s HIS 47 CO 0.11 0.53 1.40 0.45 -0.85 0.00 0.00 174.74 176.38 3knb s SER 48 N -2.54 6.67 -1.63 1.40 0.15 -1.26 -1.42 113.70 115.06 3knb s SER 48 Ca 0.30 2.71 0.00 0.00 0.70 0.00 0.00 55.95 59.66 3knb s SER 48 Cb -0.12 -2.64 0.00 0.00 -1.71 0.00 0.00 66.02 61.56 3knb s SER 48 CO 0.23 -0.66 0.00 1.67 1.20 0.00 0.00 173.24 175.68 3knb n GLN 49 N 1.66 -1.45 -1.82 5.44 7.27 0.28 -4.99 117.38 123.77 3knb n GLN 49 Ca 0.04 0.93 -0.42 0.00 0.07 0.00 0.00 57.00 57.62 3knb n GLN 49 Cb 0.41 -5.42 -0.02 0.00 2.41 0.00 0.00 30.24 27.61 3knb n GLN 49 CO 0.00 0.00 0.00 -2.00 0.07 0.00 0.00 177.06 175.13 3knb s GLU 50 N -4.74 4.16 -0.85 3.69 2.12 -0.51 -2.01 118.70 120.56 3knb s GLU 50 Ca 0.00 2.51 0.00 0.00 0.36 0.00 0.00 54.97 57.84 3knb s GLU 50 Cb 0.00 -3.08 0.00 0.00 0.26 0.00 0.00 34.13 31.31 3knb s GLU 50 CO 0.00 -0.64 0.00 1.04 -0.54 0.00 0.00 175.26 175.12 3knb n GLN 51 N 3.17 -1.75 -1.01 4.30 6.02 -1.26 -1.23 117.38 125.62 3knb n GLN 51 Ca 0.12 0.73 -0.00 0.00 -0.01 0.00 0.00 57.00 57.83 3knb n GLN 51 Cb 0.37 -5.04 -0.00 0.00 1.02 0.00 0.00 30.24 26.60 3knb n GLN 51 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 3knb n GLY 52 N 0.36 0.28 0.00 1.08 0.00 -0.85 -4.82 105.19 101.24 3knb n GLY 52 Ca -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 46.02 45.93 3knb n GLY 52 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knb n ARG 53 N -1.08 3.19 -3.51 1.61 1.74 -0.37 -4.99 116.66 113.26 3knb n ARG 53 Ca -0.00 0.00 -0.37 0.00 -0.77 0.00 0.00 57.85 56.70 3knb n ARG 53 Cb 0.25 -0.68 -0.06 0.00 -1.02 0.00 0.00 32.46 30.94 3knb n ARG 53 CO 0.00 0.00 0.00 -0.06 -1.52 0.00 0.00 177.63 176.05 3knb s PHE 54 N -0.90 3.60 -0.00 -1.55 0.08 -0.68 -0.90 117.98 117.64 3knb s PHE 54 Ca 0.00 0.82 0.03 0.00 0.12 0.00 0.00 56.93 57.90 3knb s PHE 54 Cb 0.00 -2.33 -0.01 0.00 -0.57 0.00 0.00 43.02 40.12 3knb s PHE 54 CO 0.00 0.44 -0.08 -1.01 -0.10 0.00 0.00 175.22 174.47 3knb s HIS 55 N -0.30 0.76 -0.08 0.36 3.76 0.40 0.10 115.29 120.28 3knb s HIS 55 Ca 0.21 -0.17 0.02 0.00 -0.15 0.00 0.00 55.06 54.98 3knb s HIS 55 Cb -0.15 -0.48 0.01 0.00 1.11 0.00 0.00 32.58 33.07 3knb s HIS 55 CO 0.09 -0.01 -0.15 0.42 -0.85 0.00 0.00 174.74 174.24 3knb s ILE 56 N -0.28 1.40 -0.27 0.60 1.01 -1.26 -0.75 121.20 121.65 3knb s ILE 56 Ca 0.02 -0.62 0.01 0.00 0.00 0.00 0.00 60.65 60.07 3knb s ILE 56 Cb -0.04 -1.26 0.06 0.00 0.01 0.00 0.00 42.46 41.23 3knb s ILE 56 CO -0.00 0.42 -0.08 -1.61 0.00 0.00 0.00 174.94 173.66 3knb s GLU 57 N 0.72 2.32 -0.04 2.79 0.41 -0.17 -4.95 118.70 119.79 3knb s GLU 57 Ca -0.13 -1.31 0.01 0.00 -0.41 0.00 0.00 54.97 53.14 3knb s GLU 57 Cb -0.16 -2.97 -0.03 0.00 -1.78 0.00 0.00 34.13 29.19 3knb s GLU 57 CO 0.03 -0.57 -0.05 -0.80 -0.49 0.00 0.00 175.26 173.38 3knb s ASN 58 N 1.15 4.79 0.00 -0.19 0.01 -1.26 -0.70 114.94 118.74 3knb s ASN 58 Ca -0.07 -0.04 0.00 0.00 -0.71 0.00 0.00 52.86 52.04 3knb s ASN 58 Cb -0.20 -1.21 0.00 0.00 0.41 0.00 0.00 41.25 40.26 3knb s ASN 58 CO -0.04 0.33 0.00 0.35 -1.51 0.00 0.00 177.10 176.23 3knb n THR 59 N 1.86 0.00 1.06 1.60 -2.24 0.18 -5.01 114.28 111.75 3knb n THR 59 Ca -0.17 0.00 0.14 0.00 -2.27 0.00 0.00 64.05 61.75 3knb n THR 59 Cb 0.53 0.00 0.63 0.00 -2.10 0.00 0.00 70.33 69.39 3knb n THR 59 CO 0.00 0.00 0.00 -0.90 -0.57 0.00 0.00 175.07 173.60 3knb n ASP 60 N -0.63 0.00 -0.22 3.42 5.75 -1.26 -4.04 116.55 119.57 3knb n ASP 60 Ca 0.00 0.35 0.00 0.00 -0.01 0.00 0.00 54.79 55.13 3knb n ASP 60 Cb 0.00 -0.45 0.00 0.00 -1.03 0.00 0.00 41.12 39.64 3knb n ASP 60 CO 0.00 0.00 0.00 -0.90 -0.11 0.00 0.00 177.20 176.19 3knb n ASP 61 N -1.45 0.00 -3.75 -1.12 5.68 -1.26 -4.86 116.55 109.79 3knb n ASP 61 Ca 0.08 -1.26 -0.13 0.00 -0.50 0.00 0.00 54.79 52.99 3knb n ASP 61 Cb 0.30 -0.05 -0.10 0.00 -1.14 0.00 0.00 41.12 40.14 3knb n ASP 61 CO 0.00 0.00 0.00 -0.22 -1.33 0.00 0.00 177.20 175.65 3knb s LEU 62 N 0.00 0.69 -0.02 -2.12 2.96 -1.26 -1.82 118.68 117.11 3knb s LEU 62 Ca 0.00 0.50 0.04 0.00 -0.22 0.00 0.00 54.13 54.45 3knb s LEU 62 Cb 0.00 1.27 -0.01 0.00 0.50 0.00 0.00 46.19 47.95 3knb s LEU 62 CO 0.00 -0.25 -0.13 0.28 -1.32 0.00 0.00 176.35 174.93 3knb s THR 63 N -0.36 1.10 -0.10 3.68 -1.32 -0.18 -0.64 115.64 117.81 3knb s THR 63 Ca -0.05 -0.56 0.01 0.00 -1.21 0.00 0.00 61.69 59.88 3knb s THR 63 Cb -0.03 -0.94 0.02 0.00 -1.51 0.00 0.00 72.50 70.03 3knb s THR 63 CO 0.02 0.32 -0.12 -0.89 -2.21 0.00 0.00 174.62 171.74 3knb s THR 64 N -0.10 1.26 -0.20 5.08 2.01 0.12 -0.70 115.64 123.11 3knb s THR 64 Ca 0.01 -0.49 -0.07 0.00 0.31 0.00 0.00 61.69 61.45 3knb s THR 64 Cb -0.08 -1.19 -0.03 0.00 0.01 0.00 0.00 72.50 71.21 3knb s THR 64 CO 0.00 0.40 0.05 -0.22 -0.69 0.00 0.00 174.62 174.16 3knb s LEU 65 N 1.17 3.59 -0.09 4.42 2.96 0.36 -1.00 118.68 130.08 3knb s LEU 65 Ca -0.04 -0.06 0.04 0.00 -0.22 0.00 0.00 54.13 53.85 3knb s LEU 65 Cb -0.14 -1.92 0.00 0.00 0.50 0.00 0.00 46.19 44.63 3knb s LEU 65 CO -0.03 0.10 -0.21 -0.63 -1.32 0.00 0.00 176.35 174.26 3knb s ILE 66 N 0.81 1.84 -0.22 6.68 1.01 0.07 -0.95 121.20 130.44 3knb s ILE 66 Ca 0.03 -0.89 0.00 0.00 0.00 0.00 0.00 60.65 59.79 3knb s ILE 66 Cb -0.14 -1.61 0.03 0.00 0.01 0.00 0.00 42.46 40.75 3knb s ILE 66 CO 0.02 0.51 -0.12 -0.63 0.00 0.00 0.00 174.94 174.72 3knb s ILE 67 N 0.43 2.45 0.30 2.92 1.01 0.40 -0.46 121.20 128.25 3knb s ILE 67 Ca -0.18 -1.10 -0.08 0.00 0.00 0.00 0.00 60.65 59.30 3knb s ILE 67 Cb -0.17 -2.20 -0.06 0.00 0.01 0.00 0.00 42.46 40.03 3knb s ILE 67 CO 0.07 0.29 0.60 -0.04 0.00 0.00 0.00 174.94 175.86 3knb s MET 68 N 1.27 3.72 -1.26 2.79 -1.94 -0.07 -1.32 119.30 122.48 3knb s MET 68 Ca 0.00 0.19 -0.26 0.00 -1.71 0.00 0.00 55.69 53.92 3knb s MET 68 Cb -0.16 -2.59 0.03 0.00 2.01 0.00 0.00 34.83 34.12 3knb s MET 68 CO -0.08 0.19 0.60 -3.47 -0.01 0.00 0.00 175.02 172.25 3knb n ASP 69 N -0.78 -3.47 -4.70 3.03 2.03 -1.10 -4.74 116.55 106.81 3knb n ASP 69 Ca -0.00 -1.23 -0.43 0.00 0.52 0.00 0.00 54.79 53.65 3knb n ASP 69 Cb 0.53 -2.06 -0.01 0.00 -0.72 0.00 0.00 41.12 38.86 3knb n ASP 69 CO 0.00 0.00 0.00 0.52 -1.92 0.00 0.00 177.20 175.80 3knb n VAL 70 N -4.80 1.64 -4.21 5.18 0.31 -0.35 -4.54 118.33 111.56 3knb n VAL 70 Ca -0.15 -0.41 -0.25 0.00 -0.01 0.00 0.00 64.34 63.52 3knb n VAL 70 Cb 0.59 -1.63 -0.07 0.00 -0.91 0.00 0.00 33.84 31.82 3knb n VAL 70 CO 0.00 0.00 0.00 -1.10 -1.32 0.00 0.00 176.83 174.41 3knb s GLN 71 N -1.40 2.45 0.25 5.55 -0.21 -1.26 -0.29 119.66 124.76 3knb s GLN 71 Ca 0.59 -1.17 -0.03 0.00 0.02 0.00 0.00 55.36 54.78 3knb s GLN 71 Cb -0.57 -2.34 0.52 0.00 1.00 0.00 0.00 33.01 31.62 3knb s GLN 71 CO 0.58 0.43 1.70 1.57 -2.12 0.00 0.00 175.29 177.45 3knb h LYS 72 N 2.37 0.35 0.00 2.91 2.10 -1.96 -0.39 116.57 121.95 3knb h LYS 72 Ca -0.47 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.16 3knb h LYS 72 Cb 1.22 -0.08 0.00 0.00 -0.90 0.00 0.00 32.23 32.47 3knb h LYS 72 CO 0.59 0.23 0.00 0.00 -2.00 0.00 0.00 179.45 178.27 3knb n GLN 73 N -5.07 0.11 0.23 0.07 -0.00 -1.26 -1.75 117.38 109.71 3knb n GLN 73 Ca 0.16 0.21 0.14 0.00 -0.00 0.00 0.00 57.00 57.51 3knb n GLN 73 Cb 0.48 -1.50 0.42 0.00 -0.00 0.00 0.00 30.24 29.64 3knb n GLN 73 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.06 176.62 3knb h ASP 74 N 0.00 0.00 -4.10 2.61 3.32 -1.47 -3.46 116.42 113.32 3knb h ASP 74 Ca 0.00 0.00 -0.55 0.00 0.02 0.00 0.00 57.03 56.50 3knb h ASP 74 Cb 0.16 0.00 0.15 0.00 0.22 0.00 0.00 39.33 39.86 3knb h ASP 74 CO 0.00 0.00 0.52 -0.83 -1.72 0.00 0.00 179.24 177.21 3knb s GLY 75 N -4.12 2.84 0.00 2.75 0.00 -0.72 -4.95 107.32 103.13 3knb s GLY 75 Ca 0.05 1.19 0.00 0.00 0.00 0.00 0.00 44.72 45.95 3knb s GLY 75 CO 0.60 1.62 0.00 0.61 0.00 0.00 0.00 173.10 175.92 3knb n GLY 76 N 0.81 -1.03 3.67 0.20 0.00 -0.43 -4.99 105.19 103.42 3knb n GLY 76 Ca 0.15 -1.62 -0.43 0.00 0.00 0.00 0.00 46.02 44.12 3knb n GLY 76 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 3knb s LEU 77 N 0.00 4.19 -0.10 0.99 1.43 -1.26 -0.76 118.68 123.17 3knb s LEU 77 Ca 0.00 1.61 -0.03 0.00 -1.03 0.00 0.00 54.13 54.69 3knb s LEU 77 Cb 0.00 -3.55 -0.03 0.00 0.03 0.00 0.00 46.19 42.64 3knb s LEU 77 CO 0.00 -0.65 0.01 -0.31 0.23 0.00 0.00 176.35 175.63 3knb s TYR 78 N 2.92 3.18 -0.08 0.29 2.02 0.29 -4.07 117.35 121.90 3knb s TYR 78 Ca 0.51 0.17 0.03 0.00 -0.37 0.00 0.00 57.07 57.41 3knb s TYR 78 Cb -0.20 -1.83 -0.02 0.00 -0.40 0.00 0.00 41.96 39.51 3knb s TYR 78 CO 0.14 0.42 -0.17 0.99 -1.57 0.00 0.00 175.55 175.37 3knb s THR 79 N -0.70 2.77 -0.23 -0.71 2.01 0.06 -0.54 115.64 118.30 3knb s THR 79 Ca 0.11 -0.80 -0.09 0.00 0.31 0.00 0.00 61.69 61.22 3knb s THR 79 Cb -0.12 -2.09 -0.04 0.00 0.01 0.00 0.00 72.50 70.26 3knb s THR 79 CO 0.02 0.56 0.11 -0.22 -0.69 0.00 0.00 174.62 174.40 3knb s LEU 80 N -0.18 3.83 -0.04 4.42 2.96 0.06 -1.05 118.68 128.67 3knb s LEU 80 Ca -0.01 0.01 0.04 0.00 -0.22 0.00 0.00 54.13 53.95 3knb s LEU 80 Cb -0.13 -2.01 -0.00 0.00 0.50 0.00 0.00 46.19 44.54 3knb s LEU 80 CO 0.03 0.07 -0.18 -0.94 -1.32 0.00 0.00 176.35 174.01 3knb s SER 81 N 1.03 2.20 0.05 3.68 1.04 0.41 -1.45 113.70 120.66 3knb s SER 81 Ca 0.05 -0.36 0.09 0.00 0.48 0.00 0.00 55.95 56.21 3knb s SER 81 Cb -0.14 -0.58 -0.03 0.00 0.10 0.00 0.00 66.02 65.37 3knb s SER 81 CO 0.04 0.16 -0.24 -0.76 0.98 0.00 0.00 173.24 173.42 3knb s LEU 82 N -0.00 2.32 -0.02 2.42 1.43 -0.11 -0.89 118.68 123.84 3knb s LEU 82 Ca -0.03 -0.55 -0.05 0.00 -1.03 0.00 0.00 54.13 52.48 3knb s LEU 82 Cb -0.11 -1.36 0.00 0.00 0.03 0.00 0.00 46.19 44.75 3knb s LEU 82 CO 0.02 0.25 0.11 -0.83 0.23 0.00 0.00 176.35 176.13 3knb s GLY 83 N -1.35 0.01 0.11 -3.19 0.00 -0.78 -1.41 107.32 100.72 3knb s GLY 83 Ca 0.13 0.01 0.01 0.00 0.00 0.00 0.00 44.72 44.87 3knb s GLY 83 CO 0.03 -0.08 0.13 1.16 0.00 0.00 0.00 173.10 174.35 3knb n ASN 84 N 2.16 -0.36 0.03 1.64 0.23 -0.41 -0.40 115.26 118.15 3knb n ASN 84 Ca -0.18 -1.67 0.06 0.00 -0.53 0.00 0.00 54.58 52.26 3knb n ASN 84 Cb 0.57 0.72 0.27 0.00 -2.08 0.00 0.00 39.78 39.26 3knb n ASN 84 CO 0.00 0.00 0.00 -1.84 -0.93 0.00 0.00 177.26 174.49 3knb n GLU 85 N -0.20 0.04 0.00 -3.83 0.28 -1.26 -2.69 120.64 112.98 3knb n GLU 85 Ca 0.01 0.38 0.06 0.00 -0.16 0.00 0.00 57.16 57.45 3knb n GLU 85 Cb 0.20 -1.59 -0.03 0.00 1.43 0.00 0.00 31.44 31.45 3knb n GLU 85 CO 0.00 0.00 0.00 1.19 -0.16 0.00 0.00 177.13 178.16 3knb n PHE 86 N -1.66 0.00 -3.95 -1.84 3.72 -1.26 -5.09 117.46 107.37 3knb n PHE 86 Ca 0.02 0.00 0.00 0.00 -0.05 0.00 0.00 57.45 57.42 3knb n PHE 86 Cb 0.12 0.00 0.00 0.00 -0.94 0.00 0.00 39.48 38.66 3knb n PHE 86 CO 0.00 0.00 0.00 0.41 -0.05 0.00 0.00 176.76 177.12 3knb n GLY 87 N 1.10 -0.72 3.35 1.37 0.00 -1.09 -4.44 105.19 104.76 3knb n GLY 87 Ca 0.04 -1.12 -0.09 0.00 0.00 0.00 0.00 46.02 44.84 3knb n GLY 87 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 3knb s SER 88 N -4.00 0.01 0.13 1.61 1.04 -1.26 -1.29 113.70 109.94 3knb s SER 88 Ca 0.00 -0.81 -0.10 0.00 0.48 0.00 0.00 55.95 55.53 3knb s SER 88 Cb 0.00 0.45 -0.00 0.00 0.10 0.00 0.00 66.02 66.57 3knb s SER 88 CO 0.00 -0.90 0.26 -0.62 0.98 0.00 0.00 173.24 172.96 3knb s ASP 89 N -2.95 0.04 -0.17 7.02 2.15 -0.50 -4.73 116.67 117.53 3knb s ASP 89 Ca 0.15 -0.72 -0.21 0.00 0.43 0.00 0.00 52.55 52.20 3knb s ASP 89 Cb 0.03 0.40 0.06 0.00 -0.30 0.00 0.00 42.92 43.11 3knb s ASP 89 CO -0.01 -0.83 0.57 -0.44 -0.17 0.00 0.00 175.17 174.29 3knb s SER 90 N -2.91 -0.58 0.02 -0.34 0.01 -1.26 -0.93 113.70 107.72 3knb s SER 90 Ca 0.11 1.00 -0.09 0.00 1.31 0.00 0.00 55.95 58.27 3knb s SER 90 Cb 0.04 1.00 0.00 0.00 0.21 0.00 0.00 66.02 67.27 3knb s SER 90 CO -0.06 -0.29 0.18 0.00 0.41 0.00 0.00 173.24 173.49 3knb s ALA 91 N -0.08 -0.38 0.15 1.44 0.00 -0.53 -5.00 121.76 117.36 3knb s ALA 91 Ca -0.03 -0.17 0.09 0.00 0.00 0.00 0.00 51.96 51.85 3knb s ALA 91 Cb -0.04 0.20 -0.04 0.00 0.00 0.00 0.00 23.12 23.24 3knb s ALA 91 CO 0.03 -0.29 -0.15 0.95 0.00 0.00 0.00 175.76 176.30 3knb s THR 92 N -2.01 2.98 -0.04 0.00 -4.23 -1.26 -0.76 115.64 110.31 3knb s THR 92 Ca -0.09 -1.60 0.01 0.00 -1.18 0.00 0.00 61.69 58.82 3knb s THR 92 Cb -0.04 -2.42 0.02 0.00 1.34 0.00 0.00 72.50 71.41 3knb s THR 92 CO -0.01 -0.01 -0.02 0.54 -0.54 0.00 0.00 174.62 174.58 3knb s VAL 93 N -1.43 0.39 -0.35 2.29 0.11 0.30 -4.58 120.40 117.12 3knb s VAL 93 Ca 0.21 -0.02 -0.22 0.00 -2.93 0.00 0.00 61.98 59.02 3knb s VAL 93 Cb -0.10 -0.45 0.00 0.00 -1.53 0.00 0.00 36.38 34.31 3knb s VAL 93 CO 0.12 0.20 0.71 0.21 -3.33 0.00 0.00 175.10 173.01 3knb s ASN 94 N 1.04 6.50 -0.32 3.54 3.84 0.10 -0.55 114.94 129.10 3knb s ASN 94 Ca -0.09 0.30 -0.14 0.00 0.21 0.00 0.00 52.86 53.14 3knb s ASN 94 Cb -0.14 -2.36 -0.02 0.00 -0.55 0.00 0.00 41.25 38.18 3knb s ASN 94 CO -0.01 -0.64 0.30 -0.63 -2.79 0.00 0.00 177.10 173.33 3knb s ILE 95 N 2.87 5.23 -0.17 -5.21 1.01 0.06 -1.03 121.20 123.97 3knb s ILE 95 Ca 0.28 0.07 -0.06 0.00 0.00 0.00 0.00 60.65 60.94 3knb s ILE 95 Cb -0.14 -3.72 -0.04 0.00 0.01 0.00 0.00 42.46 38.57 3knb s ILE 95 CO 0.15 0.03 0.03 -1.00 0.00 0.00 0.00 174.94 174.15 3knb s HIS 96 N 1.90 3.20 -0.23 3.97 3.76 0.45 -1.31 115.29 127.02 3knb s HIS 96 Ca 0.10 -0.01 -0.11 0.00 -0.15 0.00 0.00 55.06 54.89 3knb s HIS 96 Cb -0.17 -2.03 -0.05 0.00 1.11 0.00 0.00 32.58 31.45 3knb s HIS 96 CO 0.11 0.14 0.18 0.42 -0.85 0.00 0.00 174.74 174.74 3knb s ILE 97 N 0.25 5.35 -0.09 0.60 -1.09 -1.26 -1.87 121.20 123.10 3knb s ILE 97 Ca 0.02 0.23 -0.30 0.00 -2.23 0.00 0.00 60.65 58.37 3knb s ILE 97 Cb -0.13 -3.52 -0.01 0.00 -1.58 0.00 0.00 42.46 37.22 3knb s ILE 97 CO 0.01 0.35 1.01 -0.13 -1.23 0.00 0.00 174.94 174.95 3knb s ARG 98 N 0.99 4.44 0.00 2.79 0.52 -0.02 -4.95 118.95 122.73 3knb s ARG 98 Ca 0.09 1.41 0.00 0.00 -0.52 0.00 0.00 55.73 56.70 3knb s ARG 98 Cb -0.13 -3.53 0.00 0.00 0.52 0.00 0.00 34.95 31.80 3knb s ARG 98 CO 0.04 -0.29 0.00 0.45 0.02 0.00 0.00 175.30 175.52