#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knh n LYS 3 N 0.00 0.30 -2.12 0.54 4.76 -1.26 -4.83 118.16 115.54 3knh n LYS 3 Ca 0.00 0.09 -0.42 0.00 -2.87 0.00 0.00 58.31 55.11 3knh n LYS 3 Cb 0.00 -1.73 -0.03 0.00 -1.84 0.00 0.00 35.03 31.44 3knh n LYS 3 CO 0.00 0.00 0.00 0.21 -1.37 0.00 0.00 177.40 176.24 3knh s LYS 4 N 5.30 4.20 -0.20 1.97 2.47 -1.26 -4.66 119.74 127.55 3knh s LYS 4 Ca 1.14 2.04 -0.02 0.00 -1.56 0.00 0.00 55.97 57.57 3knh s LYS 4 Cb -1.35 -3.92 0.00 0.00 -1.46 0.00 0.00 37.83 31.11 3knh s LYS 4 CO 0.66 -0.80 -0.10 0.08 0.16 0.00 0.00 175.35 175.35 3knh s VAL 5 N 3.85 2.94 0.41 4.02 1.01 -1.25 -0.56 120.40 130.82 3knh s VAL 5 Ca 0.68 -0.64 0.01 0.00 0.00 0.00 0.00 61.98 62.03 3knh s VAL 5 Cb -0.30 -2.31 0.01 0.00 0.00 0.00 0.00 36.38 33.78 3knh s VAL 5 CO 0.25 0.47 0.09 0.18 0.00 0.00 0.00 175.10 176.09 3knh n LEU 6 N 4.68 0.00 -3.85 3.92 4.32 -0.81 -4.92 117.00 120.33 3knh n LEU 6 Ca -0.19 -2.41 -0.12 0.00 -0.02 0.00 0.00 56.01 53.27 3knh n LEU 6 Cb 0.51 0.19 -0.12 0.00 -1.62 0.00 0.00 43.42 42.38 3knh n LEU 6 CO 0.28 -0.40 -0.21 0.42 -1.22 0.00 0.00 177.39 176.26 3knh s THR 7 N -2.34 0.03 -0.07 -5.08 -4.23 -1.26 -2.46 115.64 100.24 3knh s THR 7 Ca 0.07 -0.29 -0.22 0.00 -1.18 0.00 0.00 61.69 60.08 3knh s THR 7 Cb -0.01 -0.28 0.07 0.00 1.34 0.00 0.00 72.50 73.62 3knh s THR 7 CO 0.04 -0.16 0.97 0.61 -0.54 0.00 0.00 174.62 175.55 3knh n GLY 8 N 2.40 0.18 3.81 3.99 0.00 -1.01 -4.58 105.19 109.98 3knh n GLY 8 Ca -0.17 -0.95 -0.35 0.00 0.00 0.00 0.00 46.02 44.55 3knh n GLY 8 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3knh s VAL 9 N -2.00 5.04 -0.42 1.61 -7.23 -0.79 -2.12 120.40 114.49 3knh s VAL 9 Ca 0.23 -0.06 -0.26 0.00 -1.81 0.00 0.00 61.98 60.09 3knh s VAL 9 Cb -0.00 -3.21 0.02 0.00 0.56 0.00 0.00 36.38 33.75 3knh s VAL 9 CO -0.02 0.54 0.93 -0.69 -0.31 0.00 0.00 175.10 175.55 3knh s VAL 10 N -1.05 4.52 -2.01 1.32 1.01 -0.21 0.32 120.40 124.30 3knh s VAL 10 Ca 0.17 0.96 0.20 0.00 0.00 0.00 0.00 61.98 63.31 3knh s VAL 10 Cb -0.12 -4.39 0.03 0.00 0.00 0.00 0.00 36.38 31.91 3knh s VAL 10 CO 0.07 -0.70 1.03 1.33 0.00 0.00 0.00 175.10 176.84 3knh n VAL 11 N 6.22 0.00 -3.64 2.92 0.24 -0.05 -2.67 118.33 121.36 3knh n VAL 11 Ca 0.07 -0.34 -0.27 0.00 -2.04 0.00 0.00 64.34 61.75 3knh n VAL 11 Cb 0.48 1.28 -0.16 0.00 -1.47 0.00 0.00 33.84 33.97 3knh n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 3knh s SER 12 N -2.13 2.81 0.00 -1.34 0.15 -1.22 -4.92 113.70 107.05 3knh s SER 12 Ca 0.18 -0.85 0.13 0.00 0.70 0.00 0.00 55.95 56.11 3knh s SER 12 Cb 0.16 -0.39 0.04 0.00 -1.71 0.00 0.00 66.02 64.13 3knh s SER 12 CO 0.45 -0.36 0.81 -0.90 1.20 0.00 0.00 173.24 174.43 3knh n ASP 13 N 5.19 1.69 -1.80 5.45 5.75 -1.26 -2.20 116.55 129.36 3knh n ASP 13 Ca -0.07 -1.34 -0.00 0.00 -0.01 0.00 0.00 54.79 53.36 3knh n ASP 13 Cb 0.47 0.26 -0.00 0.00 -1.03 0.00 0.00 41.12 40.82 3knh n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3knh n LYS 14 N 0.21 0.41 -3.75 0.11 5.02 -1.26 -4.59 118.16 114.31 3knh n LYS 14 Ca 0.06 -0.01 -0.13 0.00 -2.02 0.00 0.00 58.31 56.21 3knh n LYS 14 Cb 0.29 -1.30 -0.08 0.00 -0.02 0.00 0.00 35.03 33.92 3knh n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3knh s MET 15 N 1.20 0.70 -0.04 1.97 -1.94 -1.26 -5.12 119.30 114.80 3knh s MET 15 Ca 0.00 -0.22 -0.28 0.00 -1.71 0.00 0.00 55.69 53.49 3knh s MET 15 Cb 0.00 0.31 -0.03 0.00 2.01 0.00 0.00 34.83 37.12 3knh s MET 15 CO 0.00 -0.20 0.88 -0.65 -0.01 0.00 0.00 175.02 175.05 3knh s GLN 16 N -1.46 4.49 -0.34 2.03 -0.21 -1.26 -3.96 119.66 118.94 3knh s GLN 16 Ca -0.13 1.22 0.00 0.00 0.02 0.00 0.00 55.36 56.47 3knh s GLN 16 Cb -0.05 -3.47 0.00 0.00 1.00 0.00 0.00 33.01 30.49 3knh s GLN 16 CO 0.04 -0.05 0.00 1.63 -2.12 0.00 0.00 175.29 174.78 3knh n LYS 17 N 4.04 -1.69 -4.04 2.91 5.02 -1.26 -4.85 118.16 118.29 3knh n LYS 17 Ca 0.04 0.32 -0.12 0.00 -2.02 0.00 0.00 58.31 56.52 3knh n LYS 17 Cb 0.51 -3.95 -0.11 0.00 -0.02 0.00 0.00 35.03 31.45 3knh n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3knh s THR 18 N -0.91 0.43 0.30 -0.18 2.01 -1.25 -1.92 115.64 114.12 3knh s THR 18 Ca 0.00 -1.03 -0.05 0.00 0.31 0.00 0.00 61.69 60.92 3knh s THR 18 Cb 0.00 -0.52 -0.01 0.00 0.01 0.00 0.00 72.50 71.98 3knh s THR 18 CO 0.00 -0.41 0.42 0.68 -0.69 0.00 0.00 174.62 174.62 3knh s VAL 19 N -1.39 0.00 -0.15 3.82 -7.23 -1.06 -4.25 120.40 110.14 3knh s VAL 19 Ca -0.11 -1.62 0.02 0.00 -1.81 0.00 0.00 61.98 58.45 3knh s VAL 19 Cb -0.10 -2.50 0.02 0.00 0.56 0.00 0.00 36.38 34.35 3knh s VAL 19 CO 0.00 0.00 -0.19 -0.89 -0.31 0.00 0.00 175.10 173.71 3knh s THR 20 N -3.48 1.90 0.01 5.32 2.01 -0.94 -0.81 115.64 119.65 3knh s THR 20 Ca 0.30 -0.86 0.03 0.00 0.31 0.00 0.00 61.69 61.47 3knh s THR 20 Cb 0.01 -1.71 -0.03 0.00 0.01 0.00 0.00 72.50 70.77 3knh s THR 20 CO 0.16 0.52 -0.06 -0.69 -0.69 0.00 0.00 174.62 173.86 3knh s VAL 21 N 1.10 3.67 -0.16 3.82 1.01 -0.87 -0.87 120.40 128.10 3knh s VAL 21 Ca -0.01 -0.78 -0.06 0.00 0.00 0.00 0.00 61.98 61.13 3knh s VAL 21 Cb -0.14 -2.60 -0.04 0.00 0.00 0.00 0.00 36.38 33.60 3knh s VAL 21 CO -0.07 0.38 0.03 -0.22 0.00 0.00 0.00 175.10 175.22 3knh s LEU 22 N -1.46 3.65 -0.51 3.92 2.96 0.94 -1.99 118.68 126.19 3knh s LEU 22 Ca 0.17 0.05 0.03 0.00 -0.22 0.00 0.00 54.13 54.16 3knh s LEU 22 Cb -0.11 -1.90 0.13 0.00 0.50 0.00 0.00 46.19 44.81 3knh s LEU 22 CO 0.08 0.21 0.25 -0.69 -1.32 0.00 0.00 176.35 174.88 3knh s VAL 23 N 0.14 2.66 -0.26 1.68 1.01 -0.93 -1.88 120.40 122.84 3knh s VAL 23 Ca 0.03 -3.16 -0.29 0.00 0.00 0.00 0.00 61.98 58.56 3knh s VAL 23 Cb -0.13 -2.85 0.01 0.00 0.00 0.00 0.00 36.38 33.42 3knh s VAL 23 CO 0.01 -0.78 1.05 -1.61 0.00 0.00 0.00 175.10 173.78 3knh s GLU 24 N -0.11 4.19 -0.21 2.72 2.02 -1.26 -2.49 118.70 123.57 3knh s GLU 24 Ca 0.16 1.26 -0.00 0.00 0.02 0.00 0.00 54.97 56.41 3knh s GLU 24 Cb -0.25 -3.67 0.02 0.00 0.10 0.00 0.00 34.13 30.33 3knh s GLU 24 CO -0.01 -0.72 -0.13 0.50 0.02 0.00 0.00 175.26 174.91 3knh s ARG 25 N 3.36 2.99 -0.16 1.61 3.52 0.35 -4.97 118.95 125.65 3knh s ARG 25 Ca 0.45 -0.85 -0.05 0.00 -0.13 0.00 0.00 55.73 55.14 3knh s ARG 25 Cb -0.14 -2.76 -0.04 0.00 -1.56 0.00 0.00 34.95 30.45 3knh s ARG 25 CO 0.09 -0.27 0.02 1.14 -0.81 0.00 0.00 175.30 175.48 3knh s GLN 26 N 1.32 3.72 0.27 5.12 -2.07 -1.26 -0.46 119.66 126.31 3knh s GLN 26 Ca 0.03 -0.40 0.03 0.00 -1.82 0.00 0.00 55.36 53.20 3knh s GLN 26 Cb -0.14 -3.06 -0.03 0.00 -1.09 0.00 0.00 33.01 28.69 3knh s GLN 26 CO -0.09 0.35 0.24 -0.59 -1.32 0.00 0.00 175.29 173.87 3knh s PHE 27 N 0.13 1.42 0.33 9.60 -0.12 -0.35 -4.95 117.98 124.04 3knh s PHE 27 Ca 0.03 -1.49 -0.10 0.00 -0.05 0.00 0.00 56.93 55.32 3knh s PHE 27 Cb -0.13 -0.58 -0.07 0.00 -0.63 0.00 0.00 43.02 41.62 3knh s PHE 27 CO 0.01 -0.80 0.67 -2.14 -0.05 0.00 0.00 175.22 172.92 3knh s PRO 28 N -3.73 3.79 -0.29 1.99 0.02 -1.26 -1.27 135.00 134.24 3knh s PRO 28 Ca 0.39 0.36 -0.13 0.00 0.02 0.00 0.00 61.00 61.64 3knh s PRO 28 Cb 0.04 -2.51 -0.04 0.00 0.02 0.00 0.00 34.50 32.01 3knh s PRO 28 CO 0.20 0.12 0.26 -1.58 -0.33 0.00 0.00 177.00 175.67 3knh s HIS 29 N -2.13 3.23 -1.12 6.54 2.46 -1.20 -4.95 115.29 118.12 3knh s HIS 29 Ca 0.49 0.13 0.00 0.00 0.47 0.00 0.00 55.06 56.16 3knh s HIS 29 Cb -0.11 -2.47 0.00 0.00 -0.13 0.00 0.00 32.58 29.88 3knh s HIS 29 CO 0.27 -0.23 0.65 -0.35 -2.47 0.00 0.00 174.74 172.60 3knh n PRO 30 N 5.16 0.00 0.00 2.88 -0.04 -1.26 0.85 135.00 142.60 3knh n PRO 30 Ca -0.12 0.20 0.00 0.00 -0.04 0.00 0.00 63.50 63.54 3knh n PRO 30 Cb 0.51 -1.56 0.00 0.00 -0.04 0.00 0.00 33.50 32.41 3knh n PRO 30 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3knh n LEU 31 N -1.15 0.99 -1.02 1.53 7.94 -1.26 -4.80 117.00 119.23 3knh n LEU 31 Ca 0.00 0.00 0.08 0.00 -1.11 0.00 0.00 56.01 54.98 3knh n LEU 31 Cb 0.06 0.00 0.25 0.00 0.53 0.00 0.00 43.42 44.26 3knh n LEU 31 CO 0.00 0.09 0.71 -1.22 -1.11 0.00 0.00 177.39 175.86 3knh n TYR 32 N -2.56 0.82 0.00 1.96 0.53 -1.20 -4.99 117.16 111.72 3knh n TYR 32 Ca 0.00 -0.55 0.00 0.00 -1.02 0.00 0.00 57.90 56.33 3knh n TYR 32 Cb 0.36 -0.08 0.00 0.00 -1.03 0.00 0.00 39.34 38.59 3knh n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 3knh n GLY 33 N 0.86 0.00 3.56 2.72 0.00 0.25 -4.86 105.19 107.72 3knh n GLY 33 Ca 0.18 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.78 3knh n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3knh n LYS 34 N 0.00 1.09 -2.39 1.61 4.81 -1.26 -3.83 118.16 118.19 3knh n LYS 34 Ca 0.00 0.39 -0.43 0.00 -0.87 0.00 0.00 58.31 57.40 3knh n LYS 34 Cb 0.00 -1.84 -0.02 0.00 0.02 0.00 0.00 35.03 33.19 3knh n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 3knh s VAL 35 N -1.29 4.01 0.38 3.15 1.01 -1.26 -3.25 120.40 123.15 3knh s VAL 35 Ca 0.63 1.08 0.08 0.00 0.00 0.00 0.00 61.98 63.77 3knh s VAL 35 Cb -0.60 -4.19 -0.05 0.00 0.00 0.00 0.00 36.38 31.54 3knh s VAL 35 CO 0.57 -0.65 0.15 0.27 0.00 0.00 0.00 175.10 175.45 3knh s ILE 36 N 4.95 2.56 -0.25 2.22 -4.36 -0.39 -4.97 121.20 120.95 3knh s ILE 36 Ca 0.59 -1.73 0.01 0.00 -0.26 0.00 0.00 60.65 59.25 3knh s ILE 36 Cb -0.15 -2.96 0.07 0.00 1.25 0.00 0.00 42.46 40.67 3knh s ILE 36 CO 0.29 -0.08 -0.03 -0.54 0.24 0.00 0.00 174.94 174.82 3knh s LYS 37 N -3.86 1.49 0.19 0.37 1.02 -1.26 -1.21 119.74 116.47 3knh s LYS 37 Ca 0.39 -1.06 0.05 0.00 0.02 0.00 0.00 55.97 55.37 3knh s LYS 37 Cb 0.01 -2.57 -0.04 0.00 -0.52 0.00 0.00 37.83 34.72 3knh s LYS 37 CO 0.22 -0.67 0.22 0.50 -0.92 0.00 0.00 175.35 174.70 3knh s ARG 38 N 1.39 3.12 0.39 1.68 6.06 0.39 -4.90 118.95 127.07 3knh s ARG 38 Ca -0.03 -0.82 0.04 0.00 -2.50 0.00 0.00 55.73 52.42 3knh s ARG 38 Cb -0.19 -2.74 -0.03 0.00 0.06 0.00 0.00 34.95 32.05 3knh s ARG 38 CO -0.08 0.47 0.16 -1.54 -2.50 0.00 0.00 175.30 171.80 3knh s SER 39 N -3.41 2.50 -0.30 -2.12 1.04 -1.26 0.13 113.70 110.29 3knh s SER 39 Ca 0.33 -1.68 -0.16 0.00 0.48 0.00 0.00 55.95 54.92 3knh s SER 39 Cb -0.10 0.51 0.18 0.00 0.10 0.00 0.00 66.02 66.71 3knh s SER 39 CO 0.26 -0.95 1.11 -0.75 0.98 0.00 0.00 173.24 173.89 3knh s LYS 40 N -3.68 0.21 0.77 4.02 2.20 -1.04 -4.93 119.74 117.29 3knh s LYS 40 Ca 0.27 0.40 -0.12 0.00 -0.36 0.00 0.00 55.97 56.16 3knh s LYS 40 Cb 0.03 0.10 0.05 0.00 -1.51 0.00 0.00 37.83 36.50 3knh s LYS 40 CO 0.17 -0.05 1.12 0.15 -0.36 0.00 0.00 175.35 176.38 3knh s LYS 41 N 1.45 2.32 0.10 4.03 1.02 -1.26 -2.18 119.74 125.21 3knh s LYS 41 Ca -0.07 0.43 -0.14 0.00 0.02 0.00 0.00 55.97 56.21 3knh s LYS 41 Cb -0.03 -1.96 0.02 0.00 -0.52 0.00 0.00 37.83 35.34 3knh s LYS 41 CO -0.13 -1.41 0.34 0.71 -0.92 0.00 0.00 175.35 173.93 3knh s TYR 42 N -3.34 -0.11 -0.37 3.18 1.51 -0.84 -4.93 117.35 112.45 3knh s TYR 42 Ca 0.60 -0.18 -0.03 0.00 -1.01 0.00 0.00 57.07 56.45 3knh s TYR 42 Cb -0.12 0.15 0.08 0.00 -0.11 0.00 0.00 41.96 41.96 3knh s TYR 42 CO 0.52 -0.62 0.13 -0.51 -1.11 0.00 0.00 175.55 173.96 3knh s LEU 43 N -2.62 4.71 -0.15 -1.29 1.43 -1.26 -2.05 118.68 117.45 3knh s LEU 43 Ca 0.01 -1.66 -0.02 0.00 -1.03 0.00 0.00 54.13 51.43 3knh s LEU 43 Cb 0.02 -1.80 -0.02 0.00 0.03 0.00 0.00 46.19 44.41 3knh s LEU 43 CO -0.09 -0.43 -0.07 0.00 0.23 0.00 0.00 176.35 175.99 3knh s ALA 44 N 1.22 2.86 0.18 4.21 0.00 0.01 -4.14 121.76 126.10 3knh s ALA 44 Ca 0.03 -0.87 -0.32 0.00 0.00 0.00 0.00 51.96 50.80 3knh s ALA 44 Cb -0.21 -1.45 -0.11 0.00 0.00 0.00 0.00 23.12 21.35 3knh s ALA 44 CO -0.02 0.17 1.62 -1.58 0.00 0.00 0.00 175.76 175.95 3knh s HIS 45 N 0.45 3.01 -0.40 0.00 2.46 0.43 -2.55 115.29 118.69 3knh s HIS 45 Ca -0.06 0.54 0.03 0.00 0.47 0.00 0.00 55.06 56.05 3knh s HIS 45 Cb -0.15 -4.00 0.16 0.00 -0.13 0.00 0.00 32.58 28.47 3knh s HIS 45 CO 0.03 -3.71 0.35 0.34 -2.47 0.00 0.00 174.74 169.29 3knh s ASP 46 N 1.13 1.48 0.36 9.88 3.68 -0.81 -2.64 116.67 129.76 3knh s ASP 46 Ca 0.71 -2.58 0.27 0.00 2.13 0.00 0.00 52.55 53.09 3knh s ASP 46 Cb -0.46 -0.10 0.96 0.00 -1.45 0.00 0.00 42.92 41.87 3knh s ASP 46 CO 0.32 -0.20 1.79 1.55 0.13 0.00 0.00 175.17 178.76 3knh h PRO 47 N 6.06 0.00 -0.41 4.34 0.13 -1.95 -2.96 132.00 137.21 3knh h PRO 47 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 3knh h PRO 47 Cb 0.96 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.09 3knh h PRO 47 CO 0.29 0.00 0.00 0.39 -0.23 0.00 0.00 178.00 178.45 3knh n GLU 48 N -2.63 2.41 -2.42 0.86 1.02 -1.26 -4.93 120.64 113.70 3knh n GLU 48 Ca 0.03 -2.14 -0.21 0.00 -0.02 0.00 0.00 57.16 54.81 3knh n GLU 48 Cb 0.34 -1.50 0.02 0.00 -0.02 0.00 0.00 31.44 30.28 3knh n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3knh n GLU 49 N 1.33 -1.03 0.00 3.49 -0.58 -1.12 -4.94 120.64 117.79 3knh n GLU 49 Ca 0.19 0.79 -0.00 0.00 -0.42 0.00 0.00 57.16 57.72 3knh n GLU 49 Cb 0.56 -1.10 -0.00 0.00 -0.57 0.00 0.00 31.44 30.33 3knh n GLU 49 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 3knh n LYS 50 N -0.02 0.01 -1.64 3.49 5.02 -1.26 -5.02 118.16 118.74 3knh n LYS 50 Ca -0.05 0.00 -0.52 0.00 -2.02 0.00 0.00 58.31 55.72 3knh n LYS 50 Cb 0.39 -0.12 -0.06 0.00 -0.02 0.00 0.00 35.03 35.22 3knh n LYS 50 CO 0.00 0.00 0.00 0.66 -0.52 0.00 0.00 177.40 177.54 3knh n TYR 51 N -2.64 2.06 -3.71 2.13 4.02 -1.26 -4.96 117.16 112.80 3knh n TYR 51 Ca -0.00 0.25 -0.25 0.00 -0.01 0.00 0.00 57.90 57.89 3knh n TYR 51 Cb 0.01 -2.56 0.01 0.00 -0.02 0.00 0.00 39.34 36.77 3knh n TYR 51 CO 0.00 0.00 0.00 -1.59 -1.01 0.00 0.00 176.86 174.26 3knh s LYS 52 N 4.45 2.26 0.41 -0.72 0.00 -1.26 -5.01 119.74 119.87 3knh s LYS 52 Ca 0.99 -1.95 -0.23 0.00 0.00 0.00 0.00 55.97 54.78 3knh s LYS 52 Cb -0.86 -2.21 -0.12 0.00 0.00 0.00 0.00 37.83 34.64 3knh s LYS 52 CO 0.56 -0.68 0.68 -0.11 0.00 0.00 0.00 175.35 175.80 3knh n LEU 53 N -1.87 0.73 -0.09 2.77 7.94 -1.26 -2.31 117.00 122.91 3knh n LEU 53 Ca 0.02 0.95 -0.01 0.00 -1.11 0.00 0.00 56.01 55.86 3knh n LEU 53 Cb 0.64 -1.18 -0.00 0.00 0.53 0.00 0.00 43.42 43.40 3knh n LEU 53 CO 0.39 -2.48 -0.01 0.61 -1.11 0.00 0.00 177.39 174.79 3knh n GLY 54 N 1.62 0.50 3.91 -3.96 0.00 -1.09 -4.88 105.19 101.29 3knh n GLY 54 Ca 0.11 -0.55 -0.33 0.00 0.00 0.00 0.00 46.02 45.25 3knh n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3knh s ASP 55 N -2.55 6.40 -0.41 1.61 1.11 -0.98 -1.13 116.67 120.73 3knh s ASP 55 Ca 0.00 0.39 -0.07 0.00 0.18 0.00 0.00 52.55 53.04 3knh s ASP 55 Cb 0.00 -2.01 0.09 0.00 1.07 0.00 0.00 42.92 42.06 3knh s ASP 55 CO 0.00 0.20 0.23 -0.69 1.18 0.00 0.00 175.17 176.09 3knh s VAL 56 N -1.42 3.91 0.12 -1.27 1.01 -0.90 -1.05 120.40 120.80 3knh s VAL 56 Ca 0.32 -1.56 0.01 0.00 0.00 0.00 0.00 61.98 60.74 3knh s VAL 56 Cb -0.13 -3.45 -0.00 0.00 0.00 0.00 0.00 36.38 32.80 3knh s VAL 56 CO 0.22 -0.53 0.04 1.33 0.00 0.00 0.00 175.10 176.16 3knh n VAL 57 N 4.82 0.00 -4.28 2.92 0.24 -0.90 0.17 118.33 121.30 3knh n VAL 57 Ca -0.09 -0.68 -0.17 0.00 -2.04 0.00 0.00 64.34 61.37 3knh n VAL 57 Cb 0.42 0.23 -0.10 0.00 -1.47 0.00 0.00 33.84 32.92 3knh n VAL 57 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3knh s GLU 58 N -2.45 1.13 0.02 7.34 2.02 -0.80 -2.41 118.70 123.55 3knh s GLU 58 Ca 0.05 -1.42 0.05 0.00 0.02 0.00 0.00 54.97 53.67 3knh s GLU 58 Cb 0.00 -0.87 -0.02 0.00 0.10 0.00 0.00 34.13 33.34 3knh s GLU 58 CO 0.04 0.14 -0.15 0.96 0.02 0.00 0.00 175.26 176.27 3knh s ILE 59 N -2.82 1.19 -0.03 -1.63 -0.00 -1.03 0.21 121.20 117.09 3knh s ILE 59 Ca 0.16 -0.87 0.05 0.00 -0.00 0.00 0.00 60.65 59.99 3knh s ILE 59 Cb -0.01 -1.04 -0.02 0.00 -0.00 0.00 0.00 42.46 41.39 3knh s ILE 59 CO 0.03 0.16 -0.18 -0.51 -0.00 0.00 0.00 174.94 174.44 3knh s ILE 60 N -0.63 2.76 0.24 8.37 2.07 -0.36 -1.92 121.20 131.74 3knh s ILE 60 Ca 0.04 -0.87 -0.31 0.00 -1.41 0.00 0.00 60.65 58.10 3knh s ILE 60 Cb -0.07 -2.06 -0.13 0.00 0.13 0.00 0.00 42.46 40.33 3knh s ILE 60 CO 0.01 0.57 1.43 1.21 -1.91 0.00 0.00 174.94 176.24 3knh n GLU 61 N 2.27 2.10 -3.04 3.50 2.13 0.28 -2.82 120.64 125.07 3knh n GLU 61 Ca -0.17 0.75 -0.10 0.00 0.66 0.00 0.00 57.16 58.30 3knh n GLU 61 Cb 0.52 -2.42 -0.03 0.00 0.27 0.00 0.00 31.44 29.78 3knh n GLU 61 CO 0.00 0.00 0.00 0.43 -0.41 0.00 0.00 177.13 177.15 3knh n SER 62 N 2.17 0.43 -4.78 4.31 7.64 -0.71 -4.76 113.62 117.92 3knh n SER 62 Ca 0.11 -1.97 -0.37 0.00 1.01 0.00 0.00 58.87 57.65 3knh n SER 62 Cb 0.32 0.59 -0.03 0.00 -1.01 0.00 0.00 64.21 64.08 3knh n SER 62 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 3knh s ARG 63 N -2.65 4.10 0.45 1.43 3.52 -1.26 -4.78 118.95 119.76 3knh s ARG 63 Ca 0.13 1.62 -0.22 0.00 -0.13 0.00 0.00 55.73 57.12 3knh s ARG 63 Cb 0.01 -2.57 -0.11 0.00 -1.56 0.00 0.00 34.95 30.73 3knh s ARG 63 CO 0.09 -0.22 0.78 -2.30 -0.81 0.00 0.00 175.30 172.84 3knh n PRO 64 N -0.07 0.92 0.00 5.12 -0.02 -1.26 -4.79 135.00 134.90 3knh n PRO 64 Ca 0.05 0.34 0.00 0.00 -2.02 0.00 0.00 63.50 61.87 3knh n PRO 64 Cb 0.49 -1.82 0.00 0.00 -0.02 0.00 0.00 33.50 32.15 3knh n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3knh n ILE 65 N -0.87 0.00 0.00 4.25 5.41 -1.01 -5.05 119.36 122.09 3knh n ILE 65 Ca 0.11 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.86 3knh n ILE 65 Cb 0.41 -0.10 0.00 0.00 -0.71 0.00 0.00 39.64 39.24 3knh n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3knh n SER 66 N -0.86 0.00 -4.29 4.38 3.41 -1.26 -5.00 113.62 110.01 3knh n SER 66 Ca 0.00 0.00 -0.60 0.00 -0.26 0.00 0.00 58.87 58.01 3knh n SER 66 Cb 0.10 0.00 -0.09 0.00 -0.26 0.00 0.00 64.21 63.96 3knh n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3knh n LYS 67 N -0.29 0.00 0.00 4.33 4.81 -1.26 0.60 118.16 126.35 3knh n LYS 67 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 3knh n LYS 67 Cb 0.00 -1.38 0.00 0.00 0.02 0.00 0.00 35.03 33.67 3knh n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3knh n ARG 68 N 3.00 0.00 -3.57 1.64 3.00 -1.26 -5.02 116.66 114.44 3knh n ARG 68 Ca 0.25 0.00 -0.40 0.00 -0.00 0.00 0.00 57.85 57.70 3knh n ARG 68 Cb -0.02 -0.82 -0.07 0.00 0.00 0.00 0.00 32.46 31.55 3knh n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3knh s LYS 69 N -0.44 2.81 -0.21 -0.14 2.20 0.20 -4.33 119.74 119.84 3knh s LYS 69 Ca 0.00 -2.31 0.12 0.00 -0.36 0.00 0.00 55.97 53.42 3knh s LYS 69 Cb 0.00 -3.97 0.43 0.00 -1.51 0.00 0.00 37.83 32.78 3knh s LYS 69 CO 0.00 -1.21 1.21 0.54 -0.36 0.00 0.00 175.35 175.53 3knh n ARG 70 N 3.99 1.88 -3.74 4.03 3.00 -1.26 -2.40 116.66 122.16 3knh n ARG 70 Ca 0.05 -3.39 -0.13 0.00 -0.01 0.00 0.00 57.85 54.37 3knh n ARG 70 Cb 0.41 -1.63 -0.08 0.00 0.00 0.00 0.00 32.46 31.16 3knh n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3knh s PHE 71 N -3.08 -0.19 0.05 -1.55 0.08 -1.26 -1.74 117.98 110.29 3knh s PHE 71 Ca 0.40 0.21 0.05 0.00 0.12 0.00 0.00 56.93 57.72 3knh s PHE 71 Cb 0.38 0.12 -0.02 0.00 -0.57 0.00 0.00 43.02 42.93 3knh s PHE 71 CO -0.05 -0.45 -0.15 1.03 -0.10 0.00 0.00 175.22 175.49 3knh s ARG 72 N -1.79 0.97 0.00 0.44 0.52 -1.13 -0.43 118.95 117.54 3knh s ARG 72 Ca -0.10 -0.84 -0.30 0.00 -0.52 0.00 0.00 55.73 53.97 3knh s ARG 72 Cb -0.03 -1.00 -0.06 0.00 0.52 0.00 0.00 34.95 34.37 3knh s ARG 72 CO 0.02 0.24 1.58 0.08 0.02 0.00 0.00 175.30 177.24 3knh s VAL 73 N -0.94 3.44 -0.23 3.52 1.01 -1.08 -1.22 120.40 124.89 3knh s VAL 73 Ca 0.02 0.74 0.18 0.00 0.00 0.00 0.00 61.98 62.93 3knh s VAL 73 Cb -0.08 -3.48 0.09 0.00 0.00 0.00 0.00 36.38 32.90 3knh s VAL 73 CO 0.02 -0.03 1.32 0.25 0.00 0.00 0.00 175.10 176.66 3knh h LEU 74 N 9.15 0.00 0.00 3.92 7.12 0.21 -3.47 115.31 132.24 3knh h LEU 74 Ca -0.40 0.00 0.00 0.00 0.13 0.00 0.00 57.88 57.61 3knh h LEU 74 Cb 1.18 0.00 0.00 0.00 -0.53 0.00 0.00 40.66 41.31 3knh h LEU 74 CO 0.93 0.32 0.00 -2.11 -0.13 0.00 0.00 178.44 177.45 3knh n ARG 75 N -3.06 0.00 -3.26 1.25 1.85 -1.26 -4.94 116.66 107.25 3knh n ARG 75 Ca 0.00 0.00 -0.39 0.00 -1.00 0.00 0.00 57.85 56.47 3knh n ARG 75 Cb 0.68 0.00 -0.06 0.00 -1.05 0.00 0.00 32.46 32.03 3knh n ARG 75 CO 0.00 0.00 0.00 -1.17 -0.01 0.00 0.00 177.63 176.45 3knh s LEU 76 N 0.00 4.48 0.00 2.89 2.96 -1.26 -1.91 118.68 125.85 3knh s LEU 76 Ca 0.00 1.21 0.07 0.00 -0.22 0.00 0.00 54.13 55.19 3knh s LEU 76 Cb 0.00 -2.89 -0.04 0.00 0.50 0.00 0.00 46.19 43.76 3knh s LEU 76 CO 0.00 0.21 0.38 0.52 -1.32 0.00 0.00 176.35 176.14 3knh n VAL 77 N 2.10 0.00 0.00 1.68 0.31 0.45 -4.94 118.33 117.92 3knh n VAL 77 Ca -0.09 -0.38 0.00 0.00 -0.01 0.00 0.00 64.34 63.86 3knh n VAL 77 Cb 0.51 1.03 0.00 0.00 -0.91 0.00 0.00 33.84 34.47 3knh n VAL 77 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3knh n GLU 78 N -0.81 0.00 0.00 5.55 0.28 -0.90 -5.00 120.64 119.76 3knh n GLU 78 Ca 0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 57.02 3knh n GLU 78 Cb 0.12 0.00 0.00 0.00 1.43 0.00 0.00 31.44 32.99 3knh n GLU 78 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 3knh n SER 79 N 0.00 -0.34 0.00 -1.84 2.88 -1.26 -2.11 113.62 110.95 3knh n SER 79 Ca 0.00 -0.05 0.00 0.00 -1.33 0.00 0.00 58.87 57.49 3knh n SER 79 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 3knh n SER 79 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3knh n GLY 80 N 1.11 0.00 0.91 0.46 0.00 -1.26 -4.54 105.19 101.87 3knh n GLY 80 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.97 3knh n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knh n ARG 81 N 0.00 0.00 0.00 1.61 5.12 -0.28 -4.97 116.66 118.14 3knh n ARG 81 Ca 0.00 -0.84 0.00 0.00 -1.93 0.00 0.00 57.85 55.08 3knh n ARG 81 Cb 0.00 0.36 0.00 0.00 -1.16 0.00 0.00 32.46 31.66 3knh n ARG 81 CO 0.00 0.00 0.00 -1.33 -1.93 0.00 0.00 177.63 174.37 3knh n MET 82 N 0.02 0.00 -0.06 5.56 2.81 -1.25 -1.29 117.12 122.91 3knh n MET 82 Ca -0.20 0.10 -0.15 0.00 -1.81 0.00 0.00 57.70 55.63 3knh n MET 82 Cb 0.68 -1.64 -0.13 0.00 -0.71 0.00 0.00 33.22 31.41 3knh n MET 82 CO 0.00 0.00 0.00 0.38 1.51 0.00 0.00 175.97 177.86 3knh h ASP 83 N 0.00 0.04 -0.68 7.83 2.03 -1.93 -3.31 116.42 120.39 3knh h ASP 83 Ca 0.00 -0.97 0.13 0.00 -0.73 0.00 0.00 57.03 55.46 3knh h ASP 83 Cb 0.29 -0.01 -0.09 0.00 -0.83 0.00 0.00 39.33 38.69 3knh h ASP 83 CO 0.00 1.06 0.22 -0.07 -1.03 0.00 0.00 179.24 179.43 3knh h LEU 84 N -0.95 0.16 -1.33 0.15 3.38 -1.60 0.54 115.31 115.66 3knh h LEU 84 Ca -0.03 0.11 0.00 0.00 0.09 0.00 0.00 57.88 58.04 3knh h LEU 84 Cb 1.07 0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.93 3knh h LEU 84 CO -0.00 0.07 0.41 0.58 0.09 0.00 0.00 178.44 179.58 3knh h VAL 85 N 0.37 0.00 0.17 1.22 2.07 -1.65 0.92 116.25 119.35 3knh h VAL 85 Ca 0.37 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.88 3knh h VAL 85 Cb 0.54 0.44 0.00 0.00 -1.52 0.00 0.00 31.29 30.76 3knh h VAL 85 CO -0.40 0.00 -0.08 -0.33 0.02 0.00 0.00 177.57 176.78 3knh h GLU 86 N 0.00 -0.22 -0.80 1.57 4.39 0.01 -2.60 114.58 116.93 3knh h GLU 86 Ca 0.00 0.02 0.33 0.00 0.34 0.00 0.00 59.36 60.05 3knh h GLU 86 Cb 0.82 0.05 -0.14 0.00 -0.10 0.00 0.00 28.75 29.38 3knh h GLU 86 CO 0.00 0.12 0.44 1.63 -1.16 0.00 0.00 179.01 180.04 3knh n LYS 87 N -4.91 -0.04 0.01 2.33 4.76 0.31 0.10 118.16 120.71 3knh n LYS 87 Ca -0.06 1.06 -0.08 0.00 -2.87 0.00 0.00 58.31 56.36 3knh n LYS 87 Cb 0.22 -1.93 -0.13 0.00 -1.84 0.00 0.00 35.03 31.35 3knh n LYS 87 CO 0.00 0.00 0.00 -0.92 -1.37 0.00 0.00 177.40 175.11 3knh h TYR 88 N 0.00 0.00 0.00 2.13 3.20 -1.61 -3.05 116.97 117.64 3knh h TYR 88 Ca 0.66 0.00 -0.09 0.00 3.14 0.00 0.00 58.73 62.45 3knh h TYR 88 Cb 1.79 0.00 -0.01 0.00 1.54 0.00 0.00 36.73 40.05 3knh h TYR 88 CO -0.01 0.98 -0.42 -0.07 -1.64 0.00 0.00 178.16 177.01 3knh h LEU 89 N 0.00 0.00 0.03 2.82 3.38 0.11 -3.26 115.31 118.40 3knh h LEU 89 Ca -0.20 0.00 -0.18 0.00 0.09 0.00 0.00 57.88 57.59 3knh h LEU 89 Cb 1.93 0.00 0.02 0.00 0.09 0.00 0.00 40.66 42.69 3knh h LEU 89 CO 0.09 0.42 -0.72 0.40 0.09 0.00 0.00 178.44 178.72 3knh h ILE 90 N 0.00 1.42 -0.93 1.22 1.08 -1.26 -2.38 117.51 116.66 3knh h ILE 90 Ca -0.00 -2.20 0.16 0.00 -0.39 0.00 0.00 64.86 62.43 3knh h ILE 90 Cb 0.88 2.69 -0.10 0.00 -3.07 0.00 0.00 36.82 37.23 3knh h ILE 90 CO 0.05 0.64 0.53 0.03 -0.69 0.00 0.00 178.15 178.71 3knh h ARG 91 N -0.08 0.69 -0.01 2.37 3.08 -1.58 0.44 114.38 119.30 3knh h ARG 91 Ca -0.10 -0.04 0.00 0.00 0.07 0.00 0.00 59.98 59.91 3knh h ARG 91 Cb 1.45 -0.16 0.00 0.00 0.08 0.00 0.00 29.97 31.34 3knh h ARG 91 CO 0.14 0.46 -0.06 2.89 -1.07 0.00 0.00 179.97 182.33 3knh n ARG 92 N -4.81 1.18 -0.02 0.04 1.85 -1.22 -2.29 116.66 111.39 3knh n ARG 92 Ca 0.20 -0.52 -0.00 0.00 -1.00 0.00 0.00 57.85 56.53 3knh n ARG 92 Cb 0.49 -1.49 -0.00 0.00 -1.05 0.00 0.00 32.46 30.41 3knh n ARG 92 CO 0.00 0.00 0.00 1.96 -0.01 0.00 0.00 177.63 179.58 3knh h GLN 93 N 1.27 0.00 -0.91 2.89 4.20 0.38 -3.19 115.11 119.75 3knh h GLN 93 Ca 0.00 0.00 0.21 0.00 0.06 0.00 0.00 58.65 58.92 3knh h GLN 93 Cb 0.36 0.00 -0.07 0.00 0.30 0.00 0.00 27.48 28.07 3knh h GLN 93 CO 0.00 0.00 0.60 -0.91 -0.67 0.00 0.00 178.83 177.85 3knh h ASN 94 N -0.40 0.41 -0.39 1.46 2.35 -1.34 0.20 115.58 117.86 3knh h ASN 94 Ca 0.00 0.04 0.08 0.00 -0.55 0.00 0.00 56.30 55.88 3knh h ASN 94 Cb 0.01 -0.03 -0.09 0.00 0.05 0.00 0.00 38.32 38.26 3knh h ASN 94 CO 0.00 0.16 -0.22 1.88 -1.65 0.00 0.00 177.43 177.60 3knh h TYR 95 N 0.40 -0.57 -1.18 1.19 0.05 -1.55 1.03 116.97 116.33 3knh h TYR 95 Ca 0.47 0.05 0.34 0.00 0.05 0.00 0.00 58.73 59.64 3knh h TYR 95 Cb 1.19 0.31 -0.06 0.00 1.01 0.00 0.00 36.73 39.18 3knh h TYR 95 CO -0.00 -0.30 0.83 1.49 -1.05 0.00 0.00 178.16 179.13 3knh h GLU 96 N -0.15 0.08 -0.19 4.88 4.81 -0.58 0.49 114.58 123.92 3knh h GLU 96 Ca 0.19 -0.01 0.00 0.00 -0.13 0.00 0.00 59.36 59.42 3knh h GLU 96 Cb 0.45 -0.02 0.00 0.00 0.63 0.00 0.00 28.75 29.81 3knh h GLU 96 CO -0.49 0.06 0.00 -1.13 -0.73 0.00 0.00 179.01 176.72 3knh n SER 97 N -4.29 2.13 -2.03 1.04 3.41 0.35 -4.14 113.62 110.08 3knh n SER 97 Ca 0.26 -1.77 -0.16 0.00 -0.26 0.00 0.00 58.87 56.95 3knh n SER 97 Cb 1.20 -0.12 0.20 0.00 -0.26 0.00 0.00 64.21 65.23 3knh n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3knh n LEU 98 N 0.63 6.12 0.00 1.04 4.77 0.17 -4.97 117.00 124.77 3knh n LEU 98 Ca 0.17 -3.24 -0.19 0.00 -0.03 0.00 0.00 56.01 52.73 3knh n LEU 98 Cb 0.41 -0.78 0.09 0.00 -2.33 0.00 0.00 43.42 40.81 3knh n LEU 98 CO 0.14 0.91 0.43 -1.54 -1.33 0.00 0.00 177.39 176.00 3knh n SER 99 N -0.67 1.31 -3.85 -1.43 3.41 -1.26 -5.07 113.62 106.07 3knh n SER 99 Ca 0.48 -2.05 -0.20 0.00 -0.26 0.00 0.00 58.87 56.83 3knh n SER 99 Cb 1.46 -0.50 -0.17 0.00 -0.26 0.00 0.00 64.21 64.75 3knh n SER 99 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3knh s LYS 100 N -4.56 0.70 0.00 4.33 1.02 -1.26 -5.20 119.74 114.77 3knh s LYS 100 Ca 0.55 -0.02 0.00 0.00 0.02 0.00 0.00 55.97 56.51 3knh s LYS 100 Cb -0.03 -0.83 0.00 0.00 -0.52 0.00 0.00 37.83 36.45 3knh s LYS 100 CO 0.36 -0.15 0.00 -2.13 -0.92 0.00 0.00 175.35 172.51