#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3knn s LYS 3 N 0.00 3.77 0.00 0.54 1.02 -1.26 -4.94 119.74 118.87 3knn s LYS 3 Ca 0.00 -1.77 0.00 0.00 0.02 0.00 0.00 55.97 54.22 3knn s LYS 3 Cb 0.00 -5.21 0.00 0.00 -0.52 0.00 0.00 37.83 32.10 3knn s LYS 3 CO 0.00 -2.01 0.00 1.17 -0.92 0.00 0.00 175.35 173.59 3knn n LYS 4 N 7.49 0.00 -5.13 1.68 3.00 -1.26 -3.74 118.16 120.20 3knn n LYS 4 Ca 0.34 0.00 -0.32 0.00 -0.00 0.00 0.00 58.31 58.34 3knn n LYS 4 Cb 0.48 0.00 -0.15 0.00 0.00 0.00 0.00 35.03 35.36 3knn n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3knn s VAL 5 N 0.00 2.44 -0.03 3.15 1.01 -1.26 -0.84 120.40 124.87 3knn s VAL 5 Ca 0.00 -0.94 0.02 0.00 0.00 0.00 0.00 61.98 61.05 3knn s VAL 5 Cb 0.00 -1.91 0.01 0.00 0.00 0.00 0.00 36.38 34.48 3knn s VAL 5 CO 0.00 0.58 -0.05 -0.76 0.00 0.00 0.00 175.10 174.86 3knn s LEU 6 N -0.43 1.63 0.67 3.92 1.02 -0.55 -4.98 118.68 119.96 3knn s LEU 6 Ca 0.04 -0.12 -0.09 0.00 0.02 0.00 0.00 54.13 53.98 3knn s LEU 6 Cb -0.12 -0.40 0.02 0.00 0.02 0.00 0.00 46.19 45.71 3knn s LEU 6 CO 0.01 0.01 1.03 0.42 0.02 0.00 0.00 176.35 177.84 3knn s THR 7 N 0.43 3.42 0.00 5.49 -4.23 -1.26 0.21 115.64 119.71 3knn s THR 7 Ca -0.06 0.25 0.00 0.00 -1.18 0.00 0.00 61.69 60.71 3knn s THR 7 Cb -0.09 -3.42 0.00 0.00 1.34 0.00 0.00 72.50 70.32 3knn s THR 7 CO -0.00 -0.51 0.00 0.61 -0.54 0.00 0.00 174.62 174.18 3knn n GLY 8 N -2.87 -0.58 3.30 3.99 0.00 0.57 -4.73 105.19 104.88 3knn n GLY 8 Ca 0.06 -1.08 -0.27 0.00 0.00 0.00 0.00 46.02 44.72 3knn n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3knn s VAL 9 N -2.00 1.91 0.32 1.61 1.01 -0.19 -0.76 120.40 122.29 3knn s VAL 9 Ca 0.00 -1.36 -0.26 0.00 0.00 0.00 0.00 61.98 60.35 3knn s VAL 9 Cb 0.00 -1.66 -0.10 0.00 0.00 0.00 0.00 36.38 34.62 3knn s VAL 9 CO 0.00 0.23 0.96 0.68 0.00 0.00 0.00 175.10 176.96 3knn s VAL 10 N -0.86 4.14 0.00 2.92 -7.23 -0.77 0.76 120.40 119.36 3knn s VAL 10 Ca 0.10 1.81 0.10 0.00 -1.81 0.00 0.00 61.98 62.18 3knn s VAL 10 Cb -0.09 -4.02 0.16 0.00 0.56 0.00 0.00 36.38 32.99 3knn s VAL 10 CO 0.03 0.18 1.01 1.33 -0.31 0.00 0.00 175.10 177.34 3knn n VAL 11 N 0.64 0.00 0.00 1.32 0.24 -0.15 -3.69 118.33 116.69 3knn n VAL 11 Ca 0.02 -0.38 0.00 0.00 -2.04 0.00 0.00 64.34 61.93 3knn n VAL 11 Cb 0.50 0.64 0.00 0.00 -1.47 0.00 0.00 33.84 33.50 3knn n VAL 11 CO 0.00 0.00 0.00 -1.20 -2.14 0.00 0.00 176.83 173.49 3knn n SER 12 N 0.19 0.00 -1.67 -1.34 7.64 -1.25 -4.83 113.62 112.36 3knn n SER 12 Ca -0.00 0.00 0.09 0.00 1.01 0.00 0.00 58.87 59.97 3knn n SER 12 Cb 0.85 0.00 0.37 0.00 -1.01 0.00 0.00 64.21 64.43 3knn n SER 12 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 3knn n ASP 13 N 0.00 4.99 -1.12 6.43 5.68 -1.26 -1.48 116.55 129.78 3knn n ASP 13 Ca 0.00 -2.52 0.00 0.00 -0.50 0.00 0.00 54.79 51.77 3knn n ASP 13 Cb 0.00 -0.60 0.00 0.00 -1.14 0.00 0.00 41.12 39.38 3knn n ASP 13 CO 0.00 0.00 0.00 0.29 -1.33 0.00 0.00 177.20 176.16 3knn n LYS 14 N 1.11 0.80 -4.31 0.11 5.02 -1.26 -4.63 118.16 114.99 3knn n LYS 14 Ca 0.27 0.00 -0.19 0.00 -2.02 0.00 0.00 58.31 56.37 3knn n LYS 14 Cb 0.95 -1.10 -0.15 0.00 -0.02 0.00 0.00 35.03 34.71 3knn n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3knn s MET 15 N 0.24 0.75 -0.71 1.97 -1.94 -1.25 -5.08 119.30 113.28 3knn s MET 15 Ca 0.00 -0.26 -0.26 0.00 -1.71 0.00 0.00 55.69 53.46 3knn s MET 15 Cb 0.00 -0.73 -0.04 0.00 2.01 0.00 0.00 34.83 36.08 3knn s MET 15 CO 0.00 0.12 1.93 -0.65 -0.01 0.00 0.00 175.02 176.41 3knn s GLN 16 N 0.07 2.55 0.00 2.03 -0.21 -1.26 -2.43 119.66 120.41 3knn s GLN 16 Ca -0.01 0.32 0.00 0.00 0.02 0.00 0.00 55.36 55.70 3knn s GLN 16 Cb -0.06 -4.65 0.00 0.00 1.00 0.00 0.00 33.01 29.30 3knn s GLN 16 CO -0.00 -3.03 0.00 1.63 -2.12 0.00 0.00 175.29 171.77 3knn n LYS 17 N 9.05 0.00 -3.74 2.91 5.02 -1.24 -4.97 118.16 125.19 3knn n LYS 17 Ca 0.29 0.00 -0.13 0.00 -2.02 0.00 0.00 58.31 56.45 3knn n LYS 17 Cb 0.50 -2.98 -0.08 0.00 -0.02 0.00 0.00 35.03 32.45 3knn n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3knn s THR 18 N -2.02 0.06 -0.12 -0.18 2.01 -1.02 0.40 115.64 114.77 3knn s THR 18 Ca 0.00 -0.52 -0.05 0.00 0.31 0.00 0.00 61.69 61.43 3knn s THR 18 Cb 0.00 -0.74 0.06 0.00 0.01 0.00 0.00 72.50 71.83 3knn s THR 18 CO 0.00 -0.28 0.26 0.68 -0.69 0.00 0.00 174.62 174.58 3knn s VAL 19 N -1.74 -0.30 0.15 3.82 -7.23 -0.83 -3.90 120.40 110.37 3knn s VAL 19 Ca -0.11 0.24 -0.31 0.00 -1.81 0.00 0.00 61.98 60.00 3knn s VAL 19 Cb -0.03 -0.42 -0.08 0.00 0.56 0.00 0.00 36.38 36.40 3knn s VAL 19 CO 0.02 0.10 1.39 -0.89 -0.31 0.00 0.00 175.10 175.41 3knn s THR 20 N 2.07 3.17 -0.10 5.32 2.01 -0.55 -2.27 115.64 125.28 3knn s THR 20 Ca -0.02 0.88 0.04 0.00 0.31 0.00 0.00 61.69 62.90 3knn s THR 20 Cb -0.11 -3.56 0.00 0.00 0.01 0.00 0.00 72.50 68.83 3knn s THR 20 CO -0.09 0.09 -0.23 -0.69 -0.69 0.00 0.00 174.62 173.01 3knn s VAL 21 N 0.73 2.01 0.03 3.82 1.01 -0.29 -0.98 120.40 126.73 3knn s VAL 21 Ca 0.62 -0.99 -0.09 0.00 0.00 0.00 0.00 61.98 61.52 3knn s VAL 21 Cb -0.38 -1.74 -0.05 0.00 0.00 0.00 0.00 36.38 34.21 3knn s VAL 21 CO 0.34 0.55 0.34 -0.22 0.00 0.00 0.00 175.10 176.11 3knn s LEU 22 N 0.37 4.38 -0.21 3.92 2.96 0.23 -1.74 118.68 128.59 3knn s LEU 22 Ca -0.18 0.72 -0.04 0.00 -0.22 0.00 0.00 54.13 54.41 3knn s LEU 22 Cb -0.18 -2.76 0.08 0.00 0.50 0.00 0.00 46.19 43.83 3knn s LEU 22 CO 0.08 0.24 0.14 -0.69 -1.32 0.00 0.00 176.35 174.80 3knn s VAL 23 N -1.29 -0.16 0.68 1.68 1.01 0.64 -1.02 120.40 121.94 3knn s VAL 23 Ca 0.29 -0.28 -0.15 0.00 0.00 0.00 0.00 61.98 61.83 3knn s VAL 23 Cb -0.14 -0.70 0.01 0.00 0.00 0.00 0.00 36.38 35.56 3knn s VAL 23 CO 0.16 -0.36 1.16 -1.61 0.00 0.00 0.00 175.10 174.45 3knn s GLU 24 N 2.19 2.54 -0.45 2.72 2.02 -1.26 -2.09 118.70 124.36 3knn s GLU 24 Ca 0.05 1.60 0.07 0.00 0.02 0.00 0.00 54.97 56.71 3knn s GLU 24 Cb -0.16 -1.90 0.18 0.00 0.10 0.00 0.00 34.13 32.36 3knn s GLU 24 CO -0.16 -1.50 0.64 0.50 0.02 0.00 0.00 175.26 174.76 3knn s ARG 25 N -3.91 0.91 0.89 1.61 3.52 0.19 -4.89 118.95 117.27 3knn s ARG 25 Ca 0.71 -0.65 -0.12 0.00 -0.13 0.00 0.00 55.73 55.54 3knn s ARG 25 Cb -0.25 -0.06 0.13 0.00 -1.56 0.00 0.00 34.95 33.21 3knn s ARG 25 CO 0.42 -1.25 1.13 1.14 -0.81 0.00 0.00 175.30 175.93 3knn s GLN 26 N 1.41 1.29 0.00 5.12 -2.07 -1.26 -3.38 119.66 120.77 3knn s GLN 26 Ca 0.22 0.34 0.00 0.00 -1.82 0.00 0.00 55.36 54.10 3knn s GLN 26 Cb -0.03 -1.85 0.00 0.00 -1.09 0.00 0.00 33.01 30.04 3knn s GLN 26 CO -0.06 -2.10 0.00 1.97 -1.32 0.00 0.00 175.29 173.77 3knn n PHE 27 N -3.71 0.00 -2.02 9.60 1.16 -0.32 -4.96 117.46 117.21 3knn n PHE 27 Ca 0.07 0.00 -0.41 0.00 -1.87 0.00 0.00 57.45 55.23 3knn n PHE 27 Cb 0.59 0.00 -0.02 0.00 -1.61 0.00 0.00 39.48 38.43 3knn n PHE 27 CO 0.00 0.00 0.00 -2.14 -1.87 0.00 0.00 176.76 172.75 3knn s PRO 28 N -1.56 4.27 0.13 3.97 0.02 -1.26 -1.74 135.00 138.83 3knn s PRO 28 Ca 0.00 2.28 -0.31 0.00 0.02 0.00 0.00 61.00 62.99 3knn s PRO 28 Cb 0.00 -3.13 -0.10 0.00 0.02 0.00 0.00 34.50 31.30 3knn s PRO 28 CO 0.00 -0.43 1.67 -1.58 -0.33 0.00 0.00 177.00 176.33 3knn s HIS 29 N 0.19 2.64 0.35 6.54 2.46 -1.11 -4.88 115.29 121.48 3knn s HIS 29 Ca 0.61 0.35 0.16 0.00 0.47 0.00 0.00 55.06 56.65 3knn s HIS 29 Cb -0.41 -4.02 1.16 0.00 -0.13 0.00 0.00 32.58 29.17 3knn s HIS 29 CO 0.41 -3.99 1.64 -1.00 -2.47 0.00 0.00 174.74 169.33 3knn h PRO 30 N 7.68 0.23 0.00 2.88 0.13 -1.92 -0.79 132.00 140.21 3knn h PRO 30 Ca -0.43 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 64.68 3knn h PRO 30 Cb 1.21 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 32.28 3knn h PRO 30 CO 0.93 0.15 -0.04 -0.11 -0.23 0.00 0.00 178.00 178.71 3knn n LEU 31 N -5.11 0.00 -0.15 1.56 7.94 -1.26 -4.79 117.00 115.18 3knn n LEU 31 Ca 0.33 -0.31 0.02 0.00 -1.11 0.00 0.00 56.01 54.94 3knn n LEU 31 Cb 1.06 0.00 0.03 0.00 0.53 0.00 0.00 43.42 45.04 3knn n LEU 31 CO 0.07 0.00 0.39 -1.22 -1.11 0.00 0.00 177.39 175.52 3knn n TYR 32 N -0.68 0.05 0.00 1.96 4.02 -1.17 -5.02 117.16 116.32 3knn n TYR 32 Ca 0.00 -0.18 0.00 0.00 -0.01 0.00 0.00 57.90 57.71 3knn n TYR 32 Cb 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 39.34 39.30 3knn n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3knn n GLY 33 N 0.05 0.16 2.75 2.72 0.00 -0.31 -4.86 105.19 105.70 3knn n GLY 33 Ca 0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.72 3knn n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 3knn n LYS 34 N 0.00 0.00 -1.49 1.61 4.81 -1.26 -2.74 118.16 119.09 3knn n LYS 34 Ca 0.00 0.00 -0.43 0.00 -0.87 0.00 0.00 58.31 57.01 3knn n LYS 34 Cb 0.00 -1.18 -0.09 0.00 0.02 0.00 0.00 35.03 33.78 3knn n LYS 34 CO 0.00 0.00 0.00 0.28 1.17 0.00 0.00 177.40 178.85 3knn n VAL 35 N 5.90 0.01 -3.28 3.15 0.31 -1.26 -3.69 118.33 119.47 3knn n VAL 35 Ca 0.52 -0.32 -0.27 0.00 -0.01 0.00 0.00 64.34 64.25 3knn n VAL 35 Cb 0.02 -1.51 -0.02 0.00 -0.91 0.00 0.00 33.84 31.42 3knn n VAL 35 CO 0.00 0.00 0.00 -0.51 -1.32 0.00 0.00 176.83 175.00 3knn s ILE 36 N 9.52 5.03 0.29 2.52 2.07 -0.71 -4.85 121.20 135.08 3knn s ILE 36 Ca 1.17 -0.04 0.07 0.00 -1.41 0.00 0.00 60.65 60.44 3knn s ILE 36 Cb -0.83 -3.77 -0.03 0.00 0.13 0.00 0.00 42.46 37.96 3knn s ILE 36 CO 0.42 -0.43 0.26 -0.75 -1.91 0.00 0.00 174.94 172.54 3knn s LYS 37 N -3.83 2.86 0.00 3.50 2.20 -1.26 -1.17 119.74 122.04 3knn s LYS 37 Ca 0.43 -1.15 0.00 0.00 -0.36 0.00 0.00 55.97 54.89 3knn s LYS 37 Cb -0.10 -2.55 0.00 0.00 -1.51 0.00 0.00 37.83 33.67 3knn s LYS 37 CO 0.33 0.24 0.00 -2.13 -0.36 0.00 0.00 175.35 173.43 3knn n ARG 38 N -1.30 0.00 -3.96 4.03 0.63 -1.22 -4.91 116.66 109.93 3knn n ARG 38 Ca -0.05 0.00 -0.26 0.00 -0.92 0.00 0.00 57.85 56.62 3knn n ARG 38 Cb 0.59 0.00 -0.02 0.00 0.45 0.00 0.00 32.46 33.47 3knn n ARG 38 CO 0.00 0.00 0.00 -1.54 -2.51 0.00 0.00 177.63 173.58 3knn s SER 39 N 0.00 4.60 0.13 6.15 1.04 -1.26 -0.64 113.70 123.72 3knn s SER 39 Ca 0.00 -1.22 -0.15 0.00 0.48 0.00 0.00 55.95 55.06 3knn s SER 39 Cb 0.00 0.24 0.03 0.00 0.10 0.00 0.00 66.02 66.39 3knn s SER 39 CO 0.00 -0.98 0.40 -0.75 0.98 0.00 0.00 173.24 172.89 3knn s LYS 40 N -4.19 1.10 -0.19 4.02 2.20 -0.89 -4.93 119.74 116.86 3knn s LYS 40 Ca 0.33 -0.77 0.01 0.00 -0.36 0.00 0.00 55.97 55.18 3knn s LYS 40 Cb -0.01 0.46 0.02 0.00 -1.51 0.00 0.00 37.83 36.79 3knn s LYS 40 CO 0.20 -0.43 -0.18 0.15 -0.36 0.00 0.00 175.35 174.73 3knn s LYS 41 N -3.83 2.97 0.31 4.03 1.02 -1.25 -0.26 119.74 122.74 3knn s LYS 41 Ca 0.05 -0.85 0.08 0.00 0.02 0.00 0.00 55.97 55.27 3knn s LYS 41 Cb 0.02 -2.62 -0.04 0.00 -0.52 0.00 0.00 37.83 34.67 3knn s LYS 41 CO -0.10 -0.23 0.16 0.71 -0.92 0.00 0.00 175.35 174.97 3knn s TYR 42 N 1.29 2.82 -0.32 3.18 1.51 -0.71 -4.91 117.35 120.21 3knn s TYR 42 Ca 0.04 -0.29 0.01 0.00 -1.01 0.00 0.00 57.07 55.82 3knn s TYR 42 Cb -0.13 -1.57 0.08 0.00 -0.11 0.00 0.00 41.96 40.23 3knn s TYR 42 CO -0.12 0.38 0.02 -0.51 -1.11 0.00 0.00 175.55 174.21 3knn s LEU 43 N -3.85 4.25 0.50 -1.29 1.43 -1.26 -1.14 118.68 117.32 3knn s LEU 43 Ca 0.37 -1.67 -0.12 0.00 -1.03 0.00 0.00 54.13 51.68 3knn s LEU 43 Cb -0.05 -1.67 -0.06 0.00 0.03 0.00 0.00 46.19 44.44 3knn s LEU 43 CO 0.24 -0.32 0.90 0.00 0.23 0.00 0.00 176.35 177.39 3knn s ALA 44 N 1.10 3.21 -0.29 4.21 0.00 -0.96 -4.10 121.76 124.93 3knn s ALA 44 Ca 0.00 -0.10 -0.15 0.00 0.00 0.00 0.00 51.96 51.71 3knn s ALA 44 Cb -0.20 -2.90 -0.03 0.00 0.00 0.00 0.00 23.12 19.99 3knn s ALA 44 CO -0.04 -0.28 0.36 -1.58 0.00 0.00 0.00 175.76 174.21 3knn s HIS 45 N -2.68 3.23 -0.75 0.00 2.46 -0.23 -1.96 115.29 115.35 3knn s HIS 45 Ca 0.54 0.25 0.03 0.00 0.47 0.00 0.00 55.06 56.36 3knn s HIS 45 Cb -0.10 -2.60 0.22 0.00 -0.13 0.00 0.00 32.58 29.97 3knn s HIS 45 CO 0.38 -0.29 0.71 -3.47 -2.47 0.00 0.00 174.74 169.60 3knn n ASP 46 N 5.34 3.74 0.29 9.88 4.64 0.16 -3.73 116.55 136.88 3knn n ASP 46 Ca -0.09 -3.30 0.15 0.00 -1.38 0.00 0.00 54.79 50.17 3knn n ASP 46 Cb 0.50 -0.82 0.80 0.00 -1.04 0.00 0.00 41.12 40.56 3knn n ASP 46 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3knn h PRO 47 N 5.08 0.00 -1.02 -0.67 0.13 -1.95 -1.61 132.00 131.96 3knn h PRO 47 Ca 0.17 0.00 -0.45 0.00 -0.87 0.00 0.00 66.00 64.85 3knn h PRO 47 Cb 0.72 0.00 -0.41 0.00 0.13 0.00 0.00 31.00 31.44 3knn h PRO 47 CO 0.83 0.00 -0.95 -0.85 -0.23 0.00 0.00 178.00 176.80 3knn n GLU 48 N -2.71 2.52 -0.16 0.86 0.28 -1.26 -4.94 120.64 115.22 3knn n GLU 48 Ca -0.02 -3.90 0.00 0.00 -0.16 0.00 0.00 57.16 53.08 3knn n GLU 48 Cb 0.27 -1.86 0.00 0.00 1.43 0.00 0.00 31.44 31.28 3knn n GLU 48 CO 0.00 0.00 0.00 0.39 -0.16 0.00 0.00 177.13 177.36 3knn n GLU 49 N -0.43 0.00 0.00 3.44 -0.58 -0.61 -4.66 120.64 117.81 3knn n GLU 49 Ca 0.26 0.00 0.00 0.00 -0.42 0.00 0.00 57.16 57.00 3knn n GLU 49 Cb 0.80 0.00 0.00 0.00 -0.57 0.00 0.00 31.44 31.67 3knn n GLU 49 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 3knn n LYS 50 N -0.02 0.60 -2.94 3.49 2.85 -1.26 -4.94 118.16 115.93 3knn n LYS 50 Ca 0.00 0.00 -0.43 0.00 -1.05 0.00 0.00 58.31 56.83 3knn n LYS 50 Cb 0.00 -0.95 -0.04 0.00 -0.65 0.00 0.00 35.03 33.39 3knn n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 3knn s TYR 51 N -1.84 2.82 0.95 5.58 1.51 -1.26 -5.03 117.35 120.08 3knn s TYR 51 Ca 0.00 -0.49 -0.15 0.00 -1.01 0.00 0.00 57.07 55.42 3knn s TYR 51 Cb 0.00 -4.07 0.20 0.00 -0.11 0.00 0.00 41.96 37.98 3knn s TYR 51 CO 0.00 -1.42 1.31 -1.59 -1.11 0.00 0.00 175.55 172.74 3knn s LYS 52 N 3.57 0.64 -0.13 -0.62 -2.85 -1.26 -4.89 119.74 114.21 3knn s LYS 52 Ca 0.21 -0.51 -0.29 0.00 -1.00 0.00 0.00 55.97 54.38 3knn s LYS 52 Cb -0.17 -1.88 -0.04 0.00 -2.06 0.00 0.00 37.83 33.68 3knn s LYS 52 CO 0.12 -2.39 1.54 -1.17 0.10 0.00 0.00 175.35 173.55 3knn s LEU 53 N -5.85 4.16 0.00 2.77 2.96 -1.26 -3.10 118.68 118.37 3knn s LEU 53 Ca 0.74 1.92 0.00 0.00 -0.22 0.00 0.00 54.13 56.57 3knn s LEU 53 Cb -0.03 -3.53 0.00 0.00 0.50 0.00 0.00 46.19 43.12 3knn s LEU 53 CO 0.53 -0.98 0.00 0.61 -1.32 0.00 0.00 176.35 175.19 3knn n GLY 54 N 4.15 1.20 3.78 7.98 0.00 -1.24 -4.80 105.19 116.26 3knn n GLY 54 Ca 0.17 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.83 3knn n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3knn s ASP 55 N -1.46 6.24 -0.91 1.61 1.01 -1.18 -2.63 116.67 119.35 3knn s ASP 55 Ca 0.00 2.13 -0.02 0.00 0.71 0.00 0.00 52.55 55.37 3knn s ASP 55 Cb 0.00 -2.58 0.24 0.00 1.01 0.00 0.00 42.92 41.58 3knn s ASP 55 CO 0.00 -0.86 0.87 0.52 0.21 0.00 0.00 175.17 175.91 3knn n VAL 56 N -0.69 3.29 -2.17 -1.27 0.31 -0.27 -1.85 118.33 115.68 3knn n VAL 56 Ca 0.08 -5.22 -0.27 0.00 -0.01 0.00 0.00 64.34 58.92 3knn n VAL 56 Cb 0.50 -2.34 0.13 0.00 -0.91 0.00 0.00 33.84 31.21 3knn n VAL 56 CO 0.00 0.00 0.00 0.68 -1.32 0.00 0.00 176.83 176.19 3knn s VAL 57 N -1.60 2.11 -0.00 2.52 -7.23 0.06 -1.64 120.40 114.61 3knn s VAL 57 Ca 0.29 -0.23 0.07 0.00 -1.81 0.00 0.00 61.98 60.30 3knn s VAL 57 Cb -0.04 -2.89 -0.02 0.00 0.56 0.00 0.00 36.38 33.99 3knn s VAL 57 CO -0.09 0.00 -0.21 -1.61 -0.31 0.00 0.00 175.10 172.87 3knn s GLU 58 N -5.49 1.66 0.20 4.82 2.02 -0.80 -0.32 118.70 120.79 3knn s GLU 58 Ca 0.67 -0.81 0.10 0.00 0.02 0.00 0.00 54.97 54.96 3knn s GLU 58 Cb -0.07 -1.64 -0.04 0.00 0.10 0.00 0.00 34.13 32.48 3knn s GLU 58 CO 0.48 0.44 -0.17 0.42 0.02 0.00 0.00 175.26 176.45 3knn s ILE 59 N -0.57 2.74 -0.02 -1.63 -1.09 0.13 0.16 121.20 120.92 3knn s ILE 59 Ca 0.08 -1.90 0.04 0.00 -2.23 0.00 0.00 60.65 56.65 3knn s ILE 59 Cb -0.08 -2.35 -0.01 0.00 -1.58 0.00 0.00 42.46 38.44 3knn s ILE 59 CO -0.00 -0.14 -0.15 -0.51 -1.23 0.00 0.00 174.94 172.90 3knn s ILE 60 N -1.76 1.25 -0.52 2.92 2.07 -0.54 -1.48 121.20 123.14 3knn s ILE 60 Ca 0.23 -0.65 -0.26 0.00 -1.41 0.00 0.00 60.65 58.56 3knn s ILE 60 Cb -0.08 -1.05 -0.08 0.00 0.13 0.00 0.00 42.46 41.38 3knn s ILE 60 CO 0.13 0.36 2.43 1.21 -1.91 0.00 0.00 174.94 177.16 3knn n GLU 61 N 2.87 0.98 -4.24 3.50 2.13 -0.02 -2.81 120.64 123.06 3knn n GLU 61 Ca -0.16 -0.01 -0.26 0.00 0.66 0.00 0.00 57.16 57.39 3knn n GLU 61 Cb 0.54 -3.36 -0.08 0.00 0.27 0.00 0.00 31.44 28.81 3knn n GLU 61 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 3knn s SER 62 N 12.12 4.62 0.35 4.31 0.01 -1.18 -4.80 113.70 129.12 3knn s SER 62 Ca 1.00 -0.48 -0.27 0.00 1.31 0.00 0.00 55.95 57.51 3knn s SER 62 Cb -0.23 -0.92 -0.12 0.00 0.21 0.00 0.00 66.02 64.95 3knn s SER 62 CO 0.27 0.08 1.17 -1.14 0.41 0.00 0.00 173.24 174.03 3knn n ARG 63 N -0.23 1.79 -1.37 12.44 0.00 -1.26 -4.36 116.66 123.67 3knn n ARG 63 Ca -0.09 0.63 -0.43 0.00 -0.00 0.00 0.00 57.85 57.95 3knn n ARG 63 Cb 0.56 -2.16 -0.01 0.00 0.00 0.00 0.00 32.46 30.85 3knn n ARG 63 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.63 175.33 3knn n PRO 64 N 0.50 0.18 0.00 -0.14 -0.02 -1.26 -4.77 135.00 129.48 3knn n PRO 64 Ca 0.07 0.06 0.00 0.00 -2.02 0.00 0.00 63.50 61.61 3knn n PRO 64 Cb 0.36 -1.15 0.00 0.00 -0.02 0.00 0.00 33.50 32.69 3knn n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3knn n ILE 65 N -0.70 0.00 0.00 4.25 5.41 -0.99 -5.03 119.36 122.30 3knn n ILE 65 Ca 0.13 -0.23 0.00 0.00 1.00 0.00 0.00 62.75 63.64 3knn n ILE 65 Cb 0.36 0.75 0.00 0.00 -0.71 0.00 0.00 39.64 40.04 3knn n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3knn n SER 66 N -0.98 0.00 -4.62 4.38 3.41 -1.18 -5.03 113.62 109.59 3knn n SER 66 Ca 0.00 0.00 -0.29 0.00 -0.26 0.00 0.00 58.87 58.32 3knn n SER 66 Cb 0.00 0.00 0.19 0.00 -0.26 0.00 0.00 64.21 64.14 3knn n SER 66 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3knn s LYS 67 N -2.00 0.36 0.00 4.33 2.20 -1.26 -2.25 119.74 121.11 3knn s LYS 67 Ca 0.00 0.99 0.00 0.00 -0.36 0.00 0.00 55.97 56.60 3knn s LYS 67 Cb 0.00 -1.69 0.00 0.00 -1.51 0.00 0.00 37.83 34.63 3knn s LYS 67 CO 0.00 -2.91 0.00 -2.13 -0.36 0.00 0.00 175.35 169.95 3knn n ARG 68 N -4.36 -0.08 -3.58 4.03 3.00 -1.26 -4.82 116.66 109.58 3knn n ARG 68 Ca 0.07 0.02 -0.28 0.00 -0.00 0.00 0.00 57.85 57.65 3knn n ARG 68 Cb 0.54 -3.73 -0.16 0.00 0.00 0.00 0.00 32.46 29.11 3knn n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 3knn s LYS 69 N -0.80 0.20 -0.31 -0.14 2.20 -0.96 -4.12 119.74 115.81 3knn s LYS 69 Ca 0.00 -0.42 0.15 0.00 -0.36 0.00 0.00 55.97 55.34 3knn s LYS 69 Cb 0.00 -1.45 0.47 0.00 -1.51 0.00 0.00 37.83 35.34 3knn s LYS 69 CO 0.00 -0.90 1.08 0.54 -0.36 0.00 0.00 175.35 175.72 3knn n ARG 70 N 5.23 2.26 -3.49 4.03 3.00 -1.26 -2.35 116.66 124.08 3knn n ARG 70 Ca -0.06 -3.75 -0.15 0.00 -0.01 0.00 0.00 57.85 53.88 3knn n ARG 70 Cb 0.44 -1.76 -0.04 0.00 0.00 0.00 0.00 32.46 31.10 3knn n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3knn s PHE 71 N -3.53 -0.59 0.03 -1.55 0.08 -1.26 -3.11 117.98 108.06 3knn s PHE 71 Ca 0.36 0.80 0.03 0.00 0.12 0.00 0.00 56.93 58.24 3knn s PHE 71 Cb 0.39 0.47 -0.02 0.00 -0.57 0.00 0.00 43.02 43.29 3knn s PHE 71 CO -0.03 -0.66 -0.11 1.03 -0.10 0.00 0.00 175.22 175.36 3knn s ARG 72 N -2.08 0.71 -0.39 0.44 0.52 -1.12 -1.07 118.95 115.95 3knn s ARG 72 Ca -0.06 -0.67 -0.28 0.00 -0.52 0.00 0.00 55.73 54.20 3knn s ARG 72 Cb -0.00 -0.64 -0.02 0.00 0.52 0.00 0.00 34.95 34.81 3knn s ARG 72 CO 0.01 0.15 1.81 0.08 0.02 0.00 0.00 175.30 177.37 3knn s VAL 73 N -0.91 3.46 0.03 3.52 1.01 -1.24 -1.46 120.40 124.80 3knn s VAL 73 Ca -0.02 0.44 -0.28 0.00 0.00 0.00 0.00 61.98 62.11 3knn s VAL 73 Cb -0.08 -3.71 -0.17 0.00 0.00 0.00 0.00 36.38 32.42 3knn s VAL 73 CO 0.01 -0.51 1.36 0.25 0.00 0.00 0.00 175.10 176.20 3knn h LEU 74 N 14.29 -0.59 -7.00 3.92 7.12 0.12 -3.48 115.31 129.70 3knn h LEU 74 Ca -0.32 -0.05 0.05 0.00 0.13 0.00 0.00 57.88 57.69 3knn h LEU 74 Cb 1.17 0.15 -0.22 0.00 -0.53 0.00 0.00 40.66 41.23 3knn h LEU 74 CO 1.07 -0.28 0.45 0.00 -0.13 0.00 0.00 178.44 179.55 3knn s ARG 75 N -5.19 0.72 0.74 1.25 1.70 -1.22 -4.99 118.95 111.96 3knn s ARG 75 Ca -0.15 0.16 -0.13 0.00 -0.47 0.00 0.00 55.73 55.14 3knn s ARG 75 Cb 0.03 0.34 0.04 0.00 -0.57 0.00 0.00 34.95 34.79 3knn s ARG 75 CO 0.55 -0.23 1.12 -1.17 -1.08 0.00 0.00 175.30 174.49 3knn s LEU 76 N -1.16 3.18 0.00 -1.89 2.96 -1.26 -1.90 118.68 118.61 3knn s LEU 76 Ca -0.04 2.01 0.08 0.00 -0.22 0.00 0.00 54.13 55.96 3knn s LEU 76 Cb -0.00 -4.55 0.13 0.00 0.50 0.00 0.00 46.19 42.27 3knn s LEU 76 CO 0.03 -2.05 0.97 0.52 -1.32 0.00 0.00 176.35 174.51 3knn n VAL 77 N -3.09 0.00 0.00 1.68 0.31 -0.65 -4.87 118.33 111.71 3knn n VAL 77 Ca 0.10 -0.31 0.00 0.00 -0.01 0.00 0.00 64.34 64.13 3knn n VAL 77 Cb 0.52 0.57 0.00 0.00 -0.91 0.00 0.00 33.84 34.02 3knn n VAL 77 CO 0.00 0.00 0.00 -1.84 -1.32 0.00 0.00 176.83 173.67 3knn n GLU 78 N 0.15 0.00 0.00 5.55 0.28 -1.26 -4.81 120.64 120.55 3knn n GLU 78 Ca -0.02 0.00 0.00 0.00 -0.16 0.00 0.00 57.16 56.98 3knn n GLU 78 Cb 0.81 0.00 0.00 0.00 1.43 0.00 0.00 31.44 33.68 3knn n GLU 78 CO 0.00 0.00 0.00 0.45 -0.16 0.00 0.00 177.13 177.42 3knn n SER 79 N 0.00 0.00 -2.84 -1.84 2.88 -1.26 -1.12 113.62 109.44 3knn n SER 79 Ca 0.00 0.00 -0.11 0.00 -1.33 0.00 0.00 58.87 57.43 3knn n SER 79 Cb 0.00 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.46 3knn n SER 79 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 3knn n GLY 80 N 5.00 -0.42 2.39 0.46 0.00 -1.26 -4.81 105.19 106.56 3knn n GLY 80 Ca 0.00 0.28 -0.08 0.00 0.00 0.00 0.00 46.02 46.22 3knn n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3knn n ARG 81 N -1.12 2.31 0.19 1.61 5.12 -1.08 -4.84 116.66 118.86 3knn n ARG 81 Ca -0.11 -3.66 0.16 0.00 -1.93 0.00 0.00 57.85 52.31 3knn n ARG 81 Cb 0.28 -1.76 0.80 0.00 -1.16 0.00 0.00 32.46 30.61 3knn n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 3knn h MET 82 N 2.31 0.00 0.00 5.56 2.86 -1.87 -2.98 114.93 120.81 3knn h MET 82 Ca 0.04 0.00 0.00 0.00 -2.06 0.00 0.00 59.70 57.68 3knn h MET 82 Cb 1.39 0.00 0.00 0.00 0.06 0.00 0.00 31.60 33.05 3knn h MET 82 CO 0.38 0.00 0.00 -0.40 1.06 0.00 0.00 176.91 177.95 3knn n ASP 83 N -3.96 0.00 -0.33 1.22 5.75 -1.26 -0.88 116.55 117.09 3knn n ASP 83 Ca 0.02 0.96 0.20 0.00 -0.01 0.00 0.00 54.79 55.96 3knn n ASP 83 Cb 0.31 -0.46 0.40 0.00 -1.03 0.00 0.00 41.12 40.34 3knn n ASP 83 CO 0.00 0.00 0.00 -0.07 -0.11 0.00 0.00 177.20 177.02 3knn h LEU 84 N 0.00 -0.05 -0.78 -2.12 3.38 -1.95 0.49 115.31 114.29 3knn h LEU 84 Ca 0.00 0.25 0.18 0.00 0.09 0.00 0.00 57.88 58.40 3knn h LEU 84 Cb 0.00 0.35 -0.12 0.00 0.09 0.00 0.00 40.66 40.97 3knn h LEU 84 CO 0.00 -0.32 0.16 0.58 0.09 0.00 0.00 178.44 178.95 3knn h VAL 85 N 0.08 0.42 -0.05 1.22 2.07 -1.02 -0.55 116.25 118.42 3knn h VAL 85 Ca 0.68 -0.08 0.04 0.00 0.82 0.00 0.00 66.70 68.16 3knn h VAL 85 Cb 1.55 0.19 -0.05 0.00 -1.52 0.00 0.00 31.29 31.46 3knn h VAL 85 CO -0.79 0.04 -0.23 -0.33 0.02 0.00 0.00 177.57 176.28 3knn h GLU 86 N 0.22 -0.32 -0.74 1.57 4.39 0.96 1.27 114.58 121.92 3knn h GLU 86 Ca 0.45 0.02 0.22 0.00 0.34 0.00 0.00 59.36 60.39 3knn h GLU 86 Cb 0.82 0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.51 3knn h GLU 86 CO -0.58 -0.21 0.84 0.87 -1.16 0.00 0.00 179.01 178.77 3knn h LYS 87 N -0.33 0.00 0.00 2.33 1.79 -1.07 0.85 116.57 120.13 3knn h LYS 87 Ca 0.07 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.54 3knn h LYS 87 Cb 0.44 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.09 3knn h LYS 87 CO -0.24 0.00 -0.50 0.98 -1.08 0.00 0.00 179.45 178.61 3knn n TYR 88 N -3.47 0.28 0.01 -1.35 9.36 0.33 -4.09 117.16 118.23 3knn n TYR 88 Ca 0.16 0.12 0.23 0.00 3.32 0.00 0.00 57.90 61.73 3knn n TYR 88 Cb 1.09 -0.45 0.72 0.00 -0.63 0.00 0.00 39.34 40.07 3knn n TYR 88 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 3knn h LEU 89 N -0.65 0.00 0.07 2.98 3.38 0.23 -2.23 115.31 119.09 3knn h LEU 89 Ca 0.00 0.00 -0.20 0.00 0.09 0.00 0.00 57.88 57.77 3knn h LEU 89 Cb 0.50 0.00 0.02 0.00 0.09 0.00 0.00 40.66 41.27 3knn h LEU 89 CO 0.00 0.00 -0.82 0.40 0.09 0.00 0.00 178.44 178.11 3knn h ILE 90 N 0.00 1.42 0.00 1.22 1.08 0.49 -3.13 117.51 118.59 3knn h ILE 90 Ca 0.26 -2.31 -0.01 0.00 -0.39 0.00 0.00 64.86 62.42 3knn h ILE 90 Cb 1.34 2.82 -0.00 0.00 -3.07 0.00 0.00 36.82 37.91 3knn h ILE 90 CO -0.00 0.67 -0.03 0.03 -0.69 0.00 0.00 178.15 178.14 3knn h ARG 91 N -0.10 0.00 -0.02 2.37 3.08 -1.56 -2.32 114.38 115.83 3knn h ARG 91 Ca -0.12 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.93 3knn h ARG 91 Cb 1.56 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 31.60 3knn h ARG 91 CO 0.16 0.03 -0.08 -0.09 -1.07 0.00 0.00 179.97 178.91 3knn h ARG 92 N 0.00 -0.09 -0.21 0.04 9.65 -1.44 -2.90 114.38 119.43 3knn h ARG 92 Ca -0.00 0.01 0.03 0.00 -1.10 0.00 0.00 59.98 58.91 3knn h ARG 92 Cb 0.05 0.02 -0.05 0.00 -1.39 0.00 0.00 29.97 28.60 3knn h ARG 92 CO 0.00 -0.06 -0.36 1.96 2.80 0.00 0.00 179.97 184.32 3knn h GLN 93 N -0.09 -0.28 -1.06 0.20 4.20 -1.46 -2.10 115.11 114.51 3knn h GLN 93 Ca 0.00 0.02 0.31 0.00 0.06 0.00 0.00 58.65 59.04 3knn h GLN 93 Cb 0.10 0.06 -0.04 0.00 0.30 0.00 0.00 27.48 27.91 3knn h GLN 93 CO -0.06 -0.19 0.84 0.09 -0.67 0.00 0.00 178.83 178.84 3knn n ASN 94 N -4.41 0.00 -0.03 1.46 4.13 -1.04 0.18 115.26 115.55 3knn n ASN 94 Ca -0.03 0.57 -0.13 0.00 1.68 0.00 0.00 54.58 56.67 3knn n ASN 94 Cb 0.23 -0.26 -0.09 0.00 -1.54 0.00 0.00 39.78 38.12 3knn n ASN 94 CO 0.00 0.00 0.00 1.88 0.28 0.00 0.00 177.26 179.42 3knn h TYR 95 N 0.00 0.22 -1.21 3.10 -1.99 -1.22 -2.89 116.97 112.99 3knn h TYR 95 Ca 0.50 -0.07 0.35 0.00 2.00 0.00 0.00 58.73 61.51 3knn h TYR 95 Cb 2.19 -0.05 -0.05 0.00 2.00 0.00 0.00 36.73 40.82 3knn h TYR 95 CO 0.00 0.64 1.01 1.49 -0.00 0.00 0.00 178.16 181.30 3knn h GLU 96 N -0.26 0.00 -0.58 4.88 4.81 0.19 1.23 114.58 124.85 3knn h GLU 96 Ca 0.01 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.24 3knn h GLU 96 Cb 0.61 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.99 3knn h GLU 96 CO 0.02 0.00 0.00 -1.13 -0.73 0.00 0.00 179.01 177.17 3knn n SER 97 N -3.81 4.99 -0.14 1.04 3.41 -1.09 -4.17 113.62 113.84 3knn n SER 97 Ca 0.26 -2.66 0.01 0.00 -0.26 0.00 0.00 58.87 56.22 3knn n SER 97 Cb 1.40 -0.60 0.03 0.00 -0.26 0.00 0.00 64.21 64.77 3knn n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3knn n LEU 98 N 0.77 1.79 0.00 1.04 4.77 0.42 -5.02 117.00 120.76 3knn n LEU 98 Ca 0.26 -1.54 0.00 0.00 -0.03 0.00 0.00 56.01 54.69 3knn n LEU 98 Cb 0.99 -0.03 0.00 0.00 -2.33 0.00 0.00 43.42 42.05 3knn n LEU 98 CO 0.26 0.43 0.00 -1.54 -1.33 0.00 0.00 177.39 175.21 3knn n SER 99 N -0.05 0.00 -3.03 -1.43 3.41 -1.22 -5.07 113.62 106.23 3knn n SER 99 Ca 0.02 0.00 -0.00 0.00 -0.26 0.00 0.00 58.87 58.63 3knn n SER 99 Cb 0.19 0.00 -0.00 0.00 -0.26 0.00 0.00 64.21 64.14 3knn n SER 99 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 3knn s LYS 100 N 0.00 0.82 0.00 4.33 1.02 -1.26 -5.17 119.74 119.48 3knn s LYS 100 Ca 0.00 -0.47 0.00 0.00 0.02 0.00 0.00 55.97 55.52 3knn s LYS 100 Cb 0.00 0.05 0.00 0.00 -0.52 0.00 0.00 37.83 37.36 3knn s LYS 100 CO 0.00 -1.12 0.00 2.89 -0.92 0.00 0.00 175.35 176.20