#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pku n MET 4 N 0.00 2.58 0.00 -0.14 2.81 -1.26 -4.21 117.12 116.90 1pku n MET 4 Ca 0.00 -4.63 0.00 0.00 -1.81 0.00 0.00 57.70 51.26 1pku n MET 4 Cb 0.00 -2.19 0.00 0.00 -0.71 0.00 0.00 33.22 30.32 1pku n MET 4 CO 0.00 0.00 0.00 0.39 1.51 0.00 0.00 175.97 177.87 1pku n GLU 5 N 0.60 -0.00 -3.55 0.03 1.02 -1.26 -4.68 120.64 112.80 1pku n GLU 5 Ca 0.30 0.00 -0.16 0.00 -0.02 0.00 0.00 57.16 57.28 1pku n GLU 5 Cb 0.42 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.78 1pku n GLU 5 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 1pku s GLN 6 N -1.47 0.93 0.03 3.49 -0.21 -1.26 -3.41 119.66 117.76 1pku s GLN 6 Ca 0.00 0.35 -0.00 0.00 0.02 0.00 0.00 55.36 55.73 1pku s GLN 6 Cb 0.00 0.44 -0.03 0.00 1.00 0.00 0.00 33.01 34.43 1pku s GLN 6 CO 0.00 -0.26 -0.03 0.45 -2.12 0.00 0.00 175.29 173.33 1pku s SER 7 N -0.91 0.31 -0.32 5.90 0.15 -0.48 -4.70 113.70 113.65 1pku s SER 7 Ca -0.07 -0.64 -0.15 0.00 0.70 0.00 0.00 55.95 55.79 1pku s SER 7 Cb -0.01 0.13 -0.02 0.00 -1.71 0.00 0.00 66.02 64.41 1pku s SER 7 CO 0.07 -0.38 0.35 0.12 1.20 0.00 0.00 173.24 174.59 1pku s PHE 8 N -2.13 3.22 -0.10 3.44 5.36 -1.26 -1.59 117.98 124.91 1pku s PHE 8 Ca -0.10 0.09 0.01 0.00 -0.96 0.00 0.00 56.93 55.97 1pku s PHE 8 Cb -0.05 -2.62 -0.02 0.00 -0.34 0.00 0.00 43.02 39.99 1pku s PHE 8 CO -0.03 -0.36 -0.14 0.42 -1.46 0.00 0.00 175.22 173.65 1pku s ILE 9 N 2.00 3.00 -0.04 3.12 -1.09 -0.10 -2.12 121.20 125.98 1pku s ILE 9 Ca 0.12 -0.70 0.00 0.00 -2.23 0.00 0.00 60.65 57.84 1pku s ILE 9 Cb -0.16 -2.23 0.02 0.00 -1.58 0.00 0.00 42.46 38.51 1pku s ILE 9 CO 0.11 0.55 -0.02 -0.32 -1.23 0.00 0.00 174.94 174.03 1pku s MET 10 N 0.02 0.62 -0.24 2.79 1.75 0.11 -0.04 119.30 124.31 1pku s MET 10 Ca -0.04 -0.01 -0.19 0.00 -1.25 0.00 0.00 55.69 54.20 1pku s MET 10 Cb -0.14 -0.75 -0.03 0.00 2.84 0.00 0.00 34.83 36.75 1pku s MET 10 CO 0.04 -0.14 0.54 0.42 -0.65 0.00 0.00 175.02 175.24 1pku s ILE 11 N 1.13 5.06 0.99 10.11 1.01 -0.70 0.24 121.20 139.05 1pku s ILE 11 Ca -0.08 0.96 -0.14 0.00 0.00 0.00 0.00 60.65 61.40 1pku s ILE 11 Cb -0.14 -3.86 0.18 0.00 0.01 0.00 0.00 42.46 38.66 1pku s ILE 11 CO -0.01 0.10 1.13 -0.54 0.00 0.00 0.00 174.94 175.62 1pku s LYS 12 N 2.13 0.51 0.44 2.79 1.02 -0.27 -1.93 119.74 124.42 1pku s LYS 12 Ca 0.23 0.26 0.11 0.00 0.02 0.00 0.00 55.97 56.59 1pku s LYS 12 Cb -0.16 -1.77 0.98 0.00 -0.52 0.00 0.00 37.83 36.37 1pku s LYS 12 CO 0.09 -2.62 2.05 -1.35 -0.92 0.00 0.00 175.35 172.60 1pku h PRO 13 N -1.80 0.41 -0.31 -1.68 0.11 -1.83 -1.20 132.00 125.69 1pku h PRO 13 Ca -0.51 -0.02 -0.14 0.00 0.11 0.00 0.00 66.00 65.43 1pku h PRO 13 Cb 1.32 -0.09 -0.01 0.00 0.11 0.00 0.00 31.00 32.33 1pku h PRO 13 CO 0.55 0.27 -0.39 0.38 -0.21 0.00 0.00 178.00 178.60 1pku h ASP 14 N 0.42 0.77 0.46 -2.05 2.03 -1.89 -0.74 116.42 115.41 1pku h ASP 14 Ca 0.17 -0.34 -0.02 0.00 -0.73 0.00 0.00 57.03 56.10 1pku h ASP 14 Cb 0.16 -0.22 -0.00 0.00 -0.83 0.00 0.00 39.33 38.44 1pku h ASP 14 CO -0.04 1.07 -0.10 1.23 -1.03 0.00 0.00 179.24 180.37 1pku h GLY 15 N 0.94 0.00 0.39 7.15 0.00 -1.39 -2.77 103.07 107.39 1pku h GLY 15 Ca 0.05 0.00 -0.23 0.00 0.00 0.00 0.00 47.33 47.16 1pku h GLY 15 CO 0.08 0.00 -1.16 -2.08 0.00 0.00 0.00 176.54 173.38 1pku h VAL 16 N 0.00 1.14 0.00 4.60 2.07 -0.92 -2.42 116.25 120.72 1pku h VAL 16 Ca -0.00 -2.36 -0.00 0.00 0.82 0.00 0.00 66.70 65.16 1pku h VAL 16 Cb 0.36 2.74 -0.00 0.00 -1.52 0.00 0.00 31.29 32.87 1pku h VAL 16 CO 0.01 0.62 -0.00 1.56 0.02 0.00 0.00 177.57 179.78 1pku h GLN 17 N -0.53 0.00 -0.69 1.57 1.08 -1.09 -1.55 115.11 113.90 1pku h GLN 17 Ca -0.26 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 56.94 1pku h GLN 17 Cb 1.57 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 29.00 1pku h GLN 17 CO 0.01 0.00 0.00 0.54 -0.95 0.00 0.00 178.83 178.43 1pku n ARG 18 N -3.15 2.60 -3.63 1.46 1.74 -1.05 -4.96 116.66 109.67 1pku n ARG 18 Ca -0.03 -2.49 -0.24 0.00 -0.77 0.00 0.00 57.85 54.32 1pku n ARG 18 Cb 0.09 -1.54 0.07 0.00 -1.02 0.00 0.00 32.46 30.06 1pku n ARG 18 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1pku n GLY 19 N 1.60 -0.51 1.07 -0.13 0.00 -0.58 -4.92 105.19 101.72 1pku n GLY 19 Ca 0.23 0.23 0.08 0.00 0.00 0.00 0.00 46.02 46.56 1pku n GLY 19 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1pku n LEU 20 N -4.85 3.92 0.40 0.99 4.77 -0.91 -4.67 117.00 116.64 1pku n LEU 20 Ca -0.03 -2.49 -0.16 0.00 -0.03 0.00 0.00 56.01 53.30 1pku n LEU 20 Cb 0.57 -0.46 -0.08 0.00 -2.33 0.00 0.00 43.42 41.13 1pku n LEU 20 CO 0.66 0.74 0.42 0.40 -1.33 0.00 0.00 177.39 178.28 1pku h ILE 21 N 2.71 0.00 0.09 -0.08 2.04 -1.90 -2.48 117.51 117.89 1pku h ILE 21 Ca 0.00 -0.22 0.02 0.00 1.00 0.00 0.00 64.86 65.66 1pku h ILE 21 Cb 1.23 0.00 -0.04 0.00 -0.74 0.00 0.00 36.82 37.27 1pku h ILE 21 CO 0.16 0.00 -0.25 1.23 0.00 0.00 0.00 178.15 179.29 1pku h GLY 22 N -1.26 -0.45 -0.46 5.37 0.00 -1.97 -0.82 103.07 103.47 1pku h GLY 22 Ca -0.11 0.30 0.18 0.00 0.00 0.00 0.00 47.33 47.70 1pku h GLY 22 CO 0.18 -0.21 -0.02 -0.55 0.00 0.00 0.00 176.54 175.93 1pku h ASP 23 N -0.44 -0.41 0.17 0.19 3.32 -1.85 0.10 116.42 117.50 1pku h ASP 23 Ca 0.04 0.21 -0.01 0.00 0.02 0.00 0.00 57.03 57.29 1pku h ASP 23 Cb 0.48 0.38 0.00 0.00 0.22 0.00 0.00 39.33 40.41 1pku h ASP 23 CO -0.16 -0.21 -0.08 0.40 -1.72 0.00 0.00 179.24 177.47 1pku h ILE 24 N 0.08 0.96 -0.47 0.35 2.04 -1.00 -2.58 117.51 116.89 1pku h ILE 24 Ca 0.43 -0.80 0.08 0.00 1.00 0.00 0.00 64.86 65.57 1pku h ILE 24 Cb 0.77 1.42 -0.07 0.00 -0.74 0.00 0.00 36.82 38.20 1pku h ILE 24 CO -0.72 0.18 0.04 0.40 0.00 0.00 0.00 178.15 178.06 1pku h ILE 25 N -0.63 0.69 -0.94 -0.67 2.04 -0.52 0.11 117.51 117.58 1pku h ILE 25 Ca -0.02 -0.06 0.13 0.00 1.00 0.00 0.00 64.86 65.91 1pku h ILE 25 Cb 0.47 0.51 -0.08 0.00 -0.74 0.00 0.00 36.82 36.98 1pku h ILE 25 CO 0.04 0.03 0.60 0.28 0.00 0.00 0.00 178.15 179.10 1pku h SER 26 N 0.16 0.78 -0.21 1.72 0.02 -0.84 -0.99 113.55 114.19 1pku h SER 26 Ca 0.23 0.04 0.04 0.00 -0.84 0.00 0.00 61.79 61.27 1pku h SER 26 Cb 0.33 -0.11 -0.04 0.00 0.14 0.00 0.00 62.40 62.72 1pku h SER 26 CO -0.35 0.40 -0.06 0.03 -1.14 0.00 0.00 176.83 175.71 1pku h ARG 27 N 0.83 -0.01 -0.20 3.45 3.08 -0.37 -1.89 114.38 119.27 1pku h ARG 27 Ca 0.47 0.00 -0.13 0.00 0.07 0.00 0.00 59.98 60.39 1pku h ARG 27 Cb 0.61 0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.65 1pku h ARG 27 CO -0.23 -0.01 -0.41 0.74 -1.07 0.00 0.00 179.97 178.99 1pku h PHE 28 N -0.01 0.55 0.68 3.04 -1.00 -0.99 -2.92 116.94 116.29 1pku h PHE 28 Ca 0.10 -0.16 -0.03 0.00 2.81 0.00 0.00 57.97 60.69 1pku h PHE 28 Cb 0.17 -0.12 0.01 0.00 3.61 0.00 0.00 35.95 39.61 1pku h PHE 28 CO -0.23 0.80 -0.33 0.93 -1.61 0.00 0.00 178.31 177.87 1pku h GLU 29 N 0.39 -0.88 0.00 1.51 5.08 -0.77 -2.90 114.58 117.01 1pku h GLU 29 Ca 0.03 0.06 -0.00 0.00 -1.00 0.00 0.00 59.36 58.45 1pku h GLU 29 Cb 0.88 0.20 -0.00 0.00 0.50 0.00 0.00 28.75 30.33 1pku h GLU 29 CO 0.07 -0.59 -0.01 1.57 -1.00 0.00 0.00 179.01 179.06 1pku h LYS 30 N -0.92 0.00 -0.23 2.33 2.10 -1.41 -1.19 116.57 117.26 1pku h LYS 30 Ca -0.09 0.00 -0.05 0.00 -2.00 0.00 0.00 60.65 58.51 1pku h LYS 30 Cb 0.70 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 32.02 1pku h LYS 30 CO 0.15 0.01 -0.07 -0.22 -2.00 0.00 0.00 179.45 177.32 1pku h LYS 31 N 0.00 0.35 0.00 0.07 1.63 -1.31 -3.46 116.57 113.85 1pku h LYS 31 Ca -0.00 -0.07 0.00 0.00 -0.85 0.00 0.00 60.65 59.72 1pku h LYS 31 Cb 0.27 -0.05 0.00 0.00 -0.60 0.00 0.00 32.23 31.85 1pku h LYS 31 CO 0.00 0.44 0.00 0.41 -3.45 0.00 0.00 179.45 176.85 1pku n GLY 32 N -0.91 0.99 3.83 5.01 0.00 -0.45 -5.12 105.19 108.55 1pku n GLY 32 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 1pku n GLY 32 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1pku s PHE 33 N -2.00 3.24 -0.17 1.61 0.08 -1.17 -5.00 117.98 114.58 1pku s PHE 33 Ca 0.00 1.44 -0.06 0.00 0.12 0.00 0.00 56.93 58.43 1pku s PHE 33 Cb 0.00 -2.87 -0.04 0.00 -0.57 0.00 0.00 43.02 39.54 1pku s PHE 33 CO 0.00 -0.88 0.05 0.71 -0.10 0.00 0.00 175.22 174.99 1pku s TYR 34 N -2.77 3.23 -0.42 0.36 4.12 -0.13 -4.66 117.35 117.07 1pku s TYR 34 Ca 0.60 0.05 -0.26 0.00 0.02 0.00 0.00 57.07 57.48 1pku s TYR 34 Cb -0.13 -2.04 0.02 0.00 -1.52 0.00 0.00 41.96 38.30 1pku s TYR 34 CO 0.43 0.18 0.93 -1.17 0.02 0.00 0.00 175.55 175.94 1pku s LEU 35 N 0.22 3.99 0.00 -1.29 1.98 -1.26 0.40 118.68 122.71 1pku s LEU 35 Ca 0.03 0.31 0.20 0.00 -2.89 0.00 0.00 54.13 51.79 1pku s LEU 35 Cb -0.12 -3.23 -0.12 0.00 0.66 0.00 0.00 46.19 43.37 1pku s LEU 35 CO 0.01 -0.98 0.93 0.54 -1.89 0.00 0.00 176.35 174.96 1pku n ARG 36 N 7.03 0.83 -3.65 1.98 5.12 -0.22 -4.96 116.66 122.80 1pku n ARG 36 Ca 0.07 -0.44 -0.02 0.00 -1.93 0.00 0.00 57.85 55.52 1pku n ARG 36 Cb 0.48 -1.44 -0.07 0.00 -1.16 0.00 0.00 32.46 30.28 1pku n ARG 36 CO 0.00 0.00 0.00 0.20 -1.93 0.00 0.00 177.63 175.90 1pku s GLY 37 N -2.64 0.23 -0.25 -0.13 0.00 -1.12 -1.20 107.32 102.22 1pku s GLY 37 Ca 0.12 3.35 -0.08 0.00 0.00 0.00 0.00 44.72 48.10 1pku s GLY 37 CO 0.69 2.40 0.53 -0.29 0.00 0.00 0.00 173.10 176.43 1pku s MET 38 N 0.82 0.45 0.02 2.90 0.00 -1.26 -0.65 119.30 121.58 1pku s MET 38 Ca -0.04 1.23 0.01 0.00 0.00 0.00 0.00 55.69 56.90 1pku s MET 38 Cb -0.04 0.58 -0.01 0.00 0.00 0.00 0.00 34.83 35.36 1pku s MET 38 CO -0.12 -0.23 -0.04 -1.59 0.00 0.00 0.00 175.02 173.04 1pku s LYS 39 N 2.72 0.35 -0.26 4.11 -2.85 -0.28 -4.99 119.74 118.55 1pku s LYS 39 Ca -0.04 -0.48 -0.11 0.00 -1.00 0.00 0.00 55.97 54.35 1pku s LYS 39 Cb -0.12 -0.14 -0.05 0.00 -2.06 0.00 0.00 37.83 35.46 1pku s LYS 39 CO -0.16 0.02 0.17 0.12 0.10 0.00 0.00 175.35 175.60 1pku s PHE 40 N -0.94 3.27 0.10 1.78 5.36 -1.26 -0.21 117.98 126.07 1pku s PHE 40 Ca -0.08 0.16 -0.12 0.00 -0.96 0.00 0.00 56.93 55.93 1pku s PHE 40 Cb -0.07 -2.32 0.01 0.00 -0.34 0.00 0.00 43.02 40.31 1pku s PHE 40 CO -0.00 -0.04 0.27 0.00 -1.46 0.00 0.00 175.22 173.99 1pku s MET 41 N 1.37 0.92 -0.38 10.12 0.23 -0.71 -4.98 119.30 125.88 1pku s MET 41 Ca 0.07 -0.82 -0.13 0.00 -1.03 0.00 0.00 55.69 53.78 1pku s MET 41 Cb -0.15 0.39 0.01 0.00 -1.53 0.00 0.00 34.83 33.56 1pku s MET 41 CO 0.07 -0.32 0.24 -0.80 -2.03 0.00 0.00 175.02 172.19 1pku s ASN 42 N -2.75 5.90 0.24 -1.18 0.01 -1.26 -0.64 114.94 115.25 1pku s ASN 42 Ca 0.03 -0.82 -0.30 0.00 -0.71 0.00 0.00 52.86 51.06 1pku s ASN 42 Cb 0.03 -2.09 -0.09 0.00 0.41 0.00 0.00 41.25 39.51 1pku s ASN 42 CO -0.11 -0.37 1.06 -0.69 -1.51 0.00 0.00 177.10 175.49 1pku s VAL 43 N 1.63 3.75 0.26 1.60 1.01 -1.26 -5.05 120.40 122.34 1pku s VAL 43 Ca 0.04 1.68 0.00 0.00 0.00 0.00 0.00 61.98 63.70 1pku s VAL 43 Cb -0.19 -4.07 -0.04 0.00 0.00 0.00 0.00 36.38 32.08 1pku s VAL 43 CO 0.08 0.37 0.44 -1.83 0.00 0.00 0.00 175.10 174.17 1pku s GLU 44 N -1.05 3.50 0.16 2.72 -1.05 -1.26 -4.66 118.70 117.07 1pku s GLU 44 Ca 0.45 -0.38 -0.27 0.00 -0.15 0.00 0.00 54.97 54.62 1pku s GLU 44 Cb -0.30 -2.78 0.01 0.00 -0.44 0.00 0.00 34.13 30.63 1pku s GLU 44 CO 0.37 0.32 1.57 -0.09 0.95 0.00 0.00 175.26 178.38 1pku h ARG 45 N 1.47 -0.27 -0.72 -4.83 2.43 -1.95 -2.65 114.38 107.86 1pku h ARG 45 Ca -0.49 0.02 0.15 0.00 -0.81 0.00 0.00 59.98 58.85 1pku h ARG 45 Cb 1.21 0.06 -0.10 0.00 -0.42 0.00 0.00 29.97 30.71 1pku h ARG 45 CO 0.65 -0.18 0.19 0.66 -1.51 0.00 0.00 179.97 179.78 1pku h SER 46 N -0.28 0.06 0.60 -3.80 4.64 -2.00 -1.76 113.55 111.01 1pku h SER 46 Ca 0.15 0.14 -0.02 0.00 -0.47 0.00 0.00 61.79 61.59 1pku h SER 46 Cb 0.57 0.17 -0.00 0.00 -0.31 0.00 0.00 62.40 62.83 1pku h SER 46 CO -0.63 -0.01 -0.37 -0.26 -0.87 0.00 0.00 176.83 174.69 1pku h PHE 47 N 0.30 -0.99 -0.99 4.77 0.05 -1.89 -2.51 116.94 115.68 1pku h PHE 47 Ca 0.40 -0.01 0.31 0.00 3.82 0.00 0.00 57.97 62.49 1pku h PHE 47 Cb 0.67 0.35 -0.18 0.00 2.00 0.00 0.00 35.95 38.79 1pku h PHE 47 CO -0.24 -0.57 0.16 0.00 -0.18 0.00 0.00 178.31 177.48 1pku h ALA 48 N -0.61 1.42 -0.65 2.45 0.00 -1.10 0.60 119.26 121.37 1pku h ALA 48 Ca -0.07 0.32 -0.05 0.00 0.00 0.00 0.00 54.91 55.11 1pku h ALA 48 Cb 0.75 0.52 -0.03 0.00 0.00 0.00 0.00 17.79 19.03 1pku h ALA 48 CO 0.07 -0.66 0.22 1.96 0.00 0.00 0.00 179.25 180.85 1pku h GLN 49 N 0.02 1.00 -0.87 0.00 4.20 -1.04 -1.65 115.11 116.77 1pku h GLN 49 Ca 0.66 -0.20 0.01 0.00 0.06 0.00 0.00 58.65 59.17 1pku h GLN 49 Cb 1.47 -0.15 -0.04 0.00 0.30 0.00 0.00 27.48 29.06 1pku h GLN 49 CO -0.88 0.86 0.57 1.96 -0.67 0.00 0.00 178.83 180.68 1pku h GLN 50 N 0.93 1.15 0.27 1.46 4.20 0.56 0.46 115.11 124.14 1pku h GLN 50 Ca 0.21 -0.07 -0.01 0.00 0.06 0.00 0.00 58.65 58.84 1pku h GLN 50 Cb 0.27 -0.26 0.00 0.00 0.30 0.00 0.00 27.48 27.79 1pku h GLN 50 CO -0.01 0.76 -0.13 1.25 -0.67 0.00 0.00 178.83 180.03 1pku h HIS 51 N 1.18 -0.34 -0.18 2.96 2.76 -0.73 -3.03 115.15 117.77 1pku h HIS 51 Ca 0.32 -0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.48 1pku h HIS 51 Cb -0.13 0.11 0.00 0.00 1.55 0.00 0.00 27.41 28.94 1pku h HIS 51 CO 0.00 -0.00 0.00 0.66 -1.30 0.00 0.00 177.93 177.29 1pku n TYR 52 N -5.10 0.34 -0.11 5.26 4.01 -0.66 -4.32 117.16 116.57 1pku n TYR 52 Ca -0.09 -0.15 0.27 0.00 -0.16 0.00 0.00 57.90 57.77 1pku n TYR 52 Cb 0.26 -0.06 0.71 0.00 -0.31 0.00 0.00 39.34 39.93 1pku n TYR 52 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1pku h ALA 53 N 3.09 2.65 -0.06 -0.72 0.00 0.06 0.45 119.26 124.72 1pku h ALA 53 Ca 0.00 -0.03 -0.12 0.00 0.00 0.00 0.00 54.91 54.76 1pku h ALA 53 Cb 0.45 0.06 -0.01 0.00 0.00 0.00 0.00 17.79 18.29 1pku h ALA 53 CO 0.04 -1.10 -0.50 0.22 0.00 0.00 0.00 179.25 177.91 1pku h ASP 54 N 0.00 0.17 -0.30 0.00 3.58 -1.84 -2.89 116.42 115.14 1pku h ASP 54 Ca 0.38 -0.08 0.00 0.00 0.42 0.00 0.00 57.03 57.75 1pku h ASP 54 Cb 1.76 -0.05 0.00 0.00 1.72 0.00 0.00 39.33 42.76 1pku h ASP 54 CO -0.00 0.64 0.00 0.18 -2.88 0.00 0.00 179.24 177.18 1pku n LEU 55 N -3.95 3.08 -0.74 2.28 4.77 0.15 -4.55 117.00 118.05 1pku n LEU 55 Ca -0.02 -1.28 0.00 0.00 -0.03 0.00 0.00 56.01 54.68 1pku n LEU 55 Cb 0.54 -0.19 0.00 0.00 -2.33 0.00 0.00 43.42 41.43 1pku n LEU 55 CO 0.42 0.64 0.07 -1.54 -1.33 0.00 0.00 177.39 175.65 1pku n SER 56 N 1.27 0.34 -1.57 -1.43 3.41 -0.75 -1.46 113.62 113.44 1pku n SER 56 Ca 0.18 -0.35 0.03 0.00 -0.26 0.00 0.00 58.87 58.47 1pku n SER 56 Cb 0.56 -0.09 0.05 0.00 -0.26 0.00 0.00 64.21 64.47 1pku n SER 56 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1pku n ASP 57 N 0.65 1.29 -3.86 4.04 8.00 -1.26 -5.07 116.55 120.34 1pku n ASP 57 Ca 0.00 -2.33 -0.12 0.00 0.71 0.00 0.00 54.79 53.06 1pku n ASP 57 Cb 0.07 -0.36 -0.12 0.00 -0.02 0.00 0.00 41.12 40.68 1pku n ASP 57 CO 0.00 0.00 0.00 -0.54 -0.39 0.00 0.00 177.20 176.27 1pku s LYS 58 N -1.08 0.21 0.33 -1.24 1.02 -0.53 -5.06 119.74 113.37 1pku s LYS 58 Ca 0.34 -0.03 0.16 0.00 0.02 0.00 0.00 55.97 56.47 1pku s LYS 58 Cb 0.38 0.09 1.14 0.00 -0.52 0.00 0.00 37.83 38.92 1pku s LYS 58 CO -0.13 -0.04 1.43 -2.30 -0.92 0.00 0.00 175.35 173.39 1pku n PRO 59 N 2.60 -0.06 0.11 -1.68 -0.02 -1.26 -0.86 135.00 133.82 1pku n PRO 59 Ca -0.15 1.27 0.13 0.00 -2.02 0.00 0.00 63.50 62.73 1pku n PRO 59 Cb 0.58 -2.24 0.42 0.00 -0.02 0.00 0.00 33.50 32.24 1pku n PRO 59 CO 0.00 0.00 0.00 1.97 1.98 0.00 0.00 175.50 179.45 1pku n PHE 60 N -5.10 0.91 -0.36 6.00 1.16 -1.26 -4.31 117.46 114.50 1pku n PHE 60 Ca 0.32 0.27 -0.11 0.00 -1.87 0.00 0.00 57.45 56.07 1pku n PHE 60 Cb 1.09 -0.95 -0.09 0.00 -1.61 0.00 0.00 39.48 37.92 1pku n PHE 60 CO 0.00 0.00 0.00 0.35 -1.87 0.00 0.00 176.76 175.24 1pku h PHE 61 N 0.00 -1.81 -0.54 2.97 3.57 -1.25 0.38 116.94 120.26 1pku h PHE 61 Ca 0.00 0.12 0.10 0.00 3.53 0.00 0.00 57.97 61.72 1pku h PHE 61 Cb 0.70 0.90 -0.08 0.00 2.79 0.00 0.00 35.95 40.26 1pku h PHE 61 CO 0.00 -0.40 0.05 -1.35 -2.23 0.00 0.00 178.31 174.38 1pku h PRO 62 N -0.08 0.16 -0.15 6.41 0.11 -1.81 -0.15 132.00 136.49 1pku h PRO 62 Ca 0.15 -0.01 -0.12 0.00 0.11 0.00 0.00 66.00 66.14 1pku h PRO 62 Cb 0.46 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 31.52 1pku h PRO 62 CO -0.87 0.11 -0.41 0.78 -0.21 0.00 0.00 178.00 177.40 1pku h GLY 63 N 0.17 0.38 1.78 -0.55 0.00 -1.63 -1.32 103.07 101.90 1pku h GLY 63 Ca 0.28 -0.36 0.00 0.00 0.00 0.00 0.00 47.33 47.25 1pku h GLY 63 CO -0.42 0.33 0.14 -2.00 0.00 0.00 0.00 176.54 174.59 1pku h LEU 64 N 0.29 0.26 0.00 3.11 5.85 0.14 -2.41 115.31 122.55 1pku h LEU 64 Ca 0.03 -0.01 -0.10 0.00 0.84 0.00 0.00 57.88 58.63 1pku h LEU 64 Cb 0.84 -0.06 -0.02 0.00 0.37 0.00 0.00 40.66 41.79 1pku h LEU 64 CO 0.07 0.19 -0.61 0.58 -0.34 0.00 0.00 178.44 178.33 1pku h VAL 65 N 0.30 1.11 -1.11 1.05 2.07 -0.79 -3.28 116.25 115.60 1pku h VAL 65 Ca 0.08 -2.05 0.31 0.00 0.82 0.00 0.00 66.70 65.85 1pku h VAL 65 Cb -0.02 2.31 -0.07 0.00 -1.52 0.00 0.00 31.29 31.99 1pku h VAL 65 CO -0.02 0.38 0.75 -0.33 0.02 0.00 0.00 177.57 178.37 1pku h GLU 66 N -1.00 0.20 0.02 1.57 4.39 -1.16 -1.93 114.58 116.66 1pku h GLU 66 Ca -0.16 -0.01 -0.00 0.00 0.34 0.00 0.00 59.36 59.53 1pku h GLU 66 Cb 1.02 -0.04 0.00 0.00 -0.10 0.00 0.00 28.75 29.62 1pku h GLU 66 CO -0.10 0.13 -0.01 -0.92 -1.16 0.00 0.00 179.01 176.96 1pku h TYR 67 N 0.20 -0.02 0.00 4.33 5.03 -1.57 -2.43 116.97 122.52 1pku h TYR 67 Ca 0.59 -0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.90 1pku h TYR 67 Cb 1.88 0.01 0.00 0.00 1.55 0.00 0.00 36.73 40.16 1pku h TYR 67 CO -0.00 0.63 0.00 1.51 -1.32 0.00 0.00 178.16 178.98 1pku n ILE 68 N -4.78 0.54 0.84 1.81 3.06 -0.78 -0.09 119.36 119.97 1pku n ILE 68 Ca -0.09 0.14 0.09 0.00 -2.50 0.00 0.00 62.75 60.38 1pku n ILE 68 Cb 0.33 -0.94 -0.08 0.00 0.54 0.00 0.00 39.64 39.49 1pku n ILE 68 CO 0.00 0.00 0.00 -0.38 -2.50 0.00 0.00 176.55 173.67 1pku n ILE 69 N -1.22 0.00 0.47 9.51 -0.00 -0.89 -4.44 119.36 122.79 1pku n ILE 69 Ca 0.06 -0.13 0.10 0.00 -0.00 0.00 0.00 62.75 62.78 1pku n ILE 69 Cb 0.08 1.06 0.42 0.00 -0.00 0.00 0.00 39.64 41.20 1pku n ILE 69 CO 0.00 0.00 0.00 -1.54 -0.00 0.00 0.00 176.55 175.01 1pku n SER 70 N -1.08 0.37 -3.61 4.38 3.41 0.87 -4.86 113.62 113.10 1pku n SER 70 Ca 0.05 0.58 -0.00 0.00 -0.26 0.00 0.00 58.87 59.24 1pku n SER 70 Cb 0.31 -0.66 -0.01 0.00 -0.26 0.00 0.00 64.21 63.59 1pku n SER 70 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1pku s GLY 71 N -3.30 -0.37 0.51 5.00 0.00 -1.26 -5.10 107.32 102.80 1pku s GLY 71 Ca 0.06 1.06 -0.22 0.00 0.00 0.00 0.00 44.72 45.62 1pku s GLY 71 CO 0.35 0.28 1.33 2.56 0.00 0.00 0.00 173.10 177.62 1pku s PRO 72 N -2.36 3.34 0.31 2.90 0.04 -1.26 -4.63 135.00 133.34 1pku s PRO 72 Ca 0.13 2.17 0.02 0.00 0.04 0.00 0.00 61.00 63.36 1pku s PRO 72 Cb 0.03 -2.35 -0.01 0.00 0.04 0.00 0.00 34.50 32.21 1pku s PRO 72 CO -0.04 -1.01 0.09 1.33 0.04 0.00 0.00 177.00 177.41 1pku n VAL 73 N -0.80 0.00 -3.83 -0.36 0.24 0.19 -4.02 118.33 109.75 1pku n VAL 73 Ca 0.09 -1.75 -0.29 0.00 -2.04 0.00 0.00 64.34 60.35 1pku n VAL 73 Cb 0.45 0.59 -0.16 0.00 -1.47 0.00 0.00 33.84 33.25 1pku n VAL 73 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1pku s VAL 74 N -2.62 0.99 -0.18 3.34 1.01 -0.81 -1.73 120.40 120.39 1pku s VAL 74 Ca 0.13 -0.85 -0.20 0.00 0.00 0.00 0.00 61.98 61.06 1pku s VAL 74 Cb 0.01 -1.38 -0.03 0.00 0.00 0.00 0.00 36.38 34.98 1pku s VAL 74 CO 0.09 -0.15 0.58 0.00 0.00 0.00 0.00 175.10 175.62 1pku s ALA 75 N 1.65 3.52 0.13 5.51 0.00 0.70 -1.71 121.76 131.56 1pku s ALA 75 Ca -0.03 -0.29 0.04 0.00 0.00 0.00 0.00 51.96 51.68 1pku s ALA 75 Cb -0.18 -2.88 -0.04 0.00 0.00 0.00 0.00 23.12 20.02 1pku s ALA 75 CO -0.07 -0.43 -0.10 -1.64 0.00 0.00 0.00 175.76 173.52 1pku s MET 76 N 1.62 0.98 -0.05 0.00 -1.94 0.94 -1.12 119.30 119.73 1pku s MET 76 Ca 0.27 -1.35 0.00 0.00 -1.71 0.00 0.00 55.69 52.90 1pku s MET 76 Cb -0.16 -0.56 0.02 0.00 2.01 0.00 0.00 34.83 36.15 1pku s MET 76 CO 0.10 0.07 -0.02 0.08 -0.01 0.00 0.00 175.02 175.25 1pku s VAL 77 N -3.10 0.37 -0.05 -6.03 1.01 0.17 -0.92 120.40 111.87 1pku s VAL 77 Ca 0.13 0.01 0.03 0.00 0.00 0.00 0.00 61.98 62.16 1pku s VAL 77 Cb 0.01 -0.46 0.00 0.00 0.00 0.00 0.00 36.38 35.94 1pku s VAL 77 CO -0.00 0.21 -0.14 0.26 0.00 0.00 0.00 175.10 175.42 1pku s TRP 78 N 1.23 1.50 0.01 5.22 0.52 -0.62 -1.05 118.94 125.74 1pku s TRP 78 Ca -0.07 -0.46 0.00 0.00 0.02 0.00 0.00 56.10 55.60 1pku s TRP 78 Cb -0.14 -1.04 -0.04 0.00 -1.15 0.00 0.00 33.47 31.11 1pku s TRP 78 CO -0.02 -0.18 0.07 -2.00 0.02 0.00 0.00 176.95 174.84 1pku s GLU 79 N 0.23 3.01 0.00 4.98 2.12 0.16 -1.38 118.70 127.83 1pku s GLU 79 Ca -0.07 -0.53 0.00 0.00 0.36 0.00 0.00 54.97 54.74 1pku s GLU 79 Cb -0.12 -2.82 0.00 0.00 0.26 0.00 0.00 34.13 31.45 1pku s GLU 79 CO 0.02 0.63 0.00 0.41 -0.54 0.00 0.00 175.26 175.79 1pku n GLY 80 N 1.10 3.75 3.63 -1.50 0.00 -1.22 -0.96 105.19 109.99 1pku n GLY 80 Ca -0.13 -0.72 -0.52 0.00 0.00 0.00 0.00 46.02 44.66 1pku n GLY 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1pku n LYS 81 N -1.19 1.39 -3.90 1.61 4.81 -1.26 -1.78 118.16 117.83 1pku n LYS 81 Ca 0.00 0.50 -0.26 0.00 -0.87 0.00 0.00 58.31 57.68 1pku n LYS 81 Cb 0.00 -2.19 -0.00 0.00 0.02 0.00 0.00 35.03 32.86 1pku n LYS 81 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1pku n ASP 82 N 3.40 -1.41 -0.05 3.14 -0.08 -1.26 -4.90 116.55 115.39 1pku n ASP 82 Ca 0.20 -0.93 -0.14 0.00 -1.51 0.00 0.00 54.79 52.41 1pku n ASP 82 Cb 0.20 -3.41 -0.07 0.00 2.34 0.00 0.00 41.12 40.18 1pku n ASP 82 CO 0.00 0.00 0.00 -0.37 0.12 0.00 0.00 177.20 176.95 1pku h VAL 83 N -1.84 1.36 0.17 5.18 -1.51 -1.71 -2.34 116.25 115.56 1pku h VAL 83 Ca -0.61 -1.55 0.01 0.00 -1.23 0.00 0.00 66.70 63.32 1pku h VAL 83 Cb 1.37 1.98 -0.04 0.00 -2.13 0.00 0.00 31.29 32.47 1pku h VAL 83 CO 0.63 0.46 -0.39 0.58 -1.23 0.00 0.00 177.57 177.62 1pku h VAL 84 N 0.09 0.20 -0.51 7.19 2.07 -1.86 0.77 116.25 124.20 1pku h VAL 84 Ca 0.01 0.00 -0.09 0.00 0.82 0.00 0.00 66.70 67.43 1pku h VAL 84 Cb 0.89 0.20 -0.02 0.00 -1.52 0.00 0.00 31.29 30.83 1pku h VAL 84 CO 0.07 0.00 -0.05 0.00 0.02 0.00 0.00 177.57 177.60 1pku h ALA 85 N -0.17 0.94 0.07 1.67 0.00 -1.88 -2.43 119.26 117.46 1pku h ALA 85 Ca 0.01 -0.31 -0.25 0.00 0.00 0.00 0.00 54.91 54.36 1pku h ALA 85 Cb 0.67 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 18.25 1pku h ALA 85 CO -0.20 0.63 -1.15 1.79 0.00 0.00 0.00 179.25 180.32 1pku h THR 86 N 0.82 1.58 -0.89 0.00 1.35 -1.29 -2.19 112.91 112.30 1pku h THR 86 Ca 0.14 -3.21 0.10 0.00 -0.55 0.00 0.00 66.41 62.89 1pku h THR 86 Cb 0.56 2.90 -0.08 0.00 -1.73 0.00 0.00 68.15 69.80 1pku h THR 86 CO 0.03 0.93 0.53 1.23 -0.25 0.00 0.00 175.52 177.99 1pku h GLY 87 N 2.21 1.40 0.90 5.82 0.00 0.65 0.64 103.07 114.70 1pku h GLY 87 Ca -0.09 -0.36 -0.01 0.00 0.00 0.00 0.00 47.33 46.88 1pku h GLY 87 CO 0.17 0.15 -0.12 3.21 0.00 0.00 0.00 176.54 179.95 1pku h ARG 88 N 0.87 -0.33 -0.09 4.80 2.47 -1.35 0.74 114.38 121.50 1pku h ARG 88 Ca 0.43 0.02 0.04 0.00 -1.26 0.00 0.00 59.98 59.21 1pku h ARG 88 Cb 0.39 0.07 -0.05 0.00 -1.65 0.00 0.00 29.97 28.74 1pku h ARG 88 CO -0.25 -0.15 -0.21 0.00 0.56 0.00 0.00 179.97 179.93 1pku h ARG 89 N -0.44 -0.27 -0.40 0.04 3.08 -0.49 0.13 114.38 116.02 1pku h ARG 89 Ca -0.03 0.02 0.06 0.00 0.07 0.00 0.00 59.98 60.09 1pku h ARG 89 Cb 0.33 0.06 -0.05 0.00 0.08 0.00 0.00 29.97 30.40 1pku h ARG 89 CO 0.06 -0.18 0.10 0.82 -1.07 0.00 0.00 179.97 179.70 1pku h ILE 90 N -0.28 0.82 -0.82 2.04 2.04 0.30 -2.11 117.51 119.49 1pku h ILE 90 Ca 0.09 -0.08 -0.01 0.00 1.00 0.00 0.00 64.86 65.85 1pku h ILE 90 Cb 0.41 0.56 -0.04 0.00 -0.74 0.00 0.00 36.82 37.01 1pku h ILE 90 CO -0.25 0.04 0.46 0.40 0.00 0.00 0.00 178.15 178.80 1pku h ILE 91 N 0.24 1.24 0.00 -0.67 2.04 -0.32 -0.21 117.51 119.83 1pku h ILE 91 Ca 0.19 -0.57 0.00 0.00 1.00 0.00 0.00 64.86 65.48 1pku h ILE 91 Cb 0.21 0.12 0.00 0.00 -0.74 0.00 0.00 36.82 36.41 1pku h ILE 91 CO -0.23 0.26 0.00 0.61 0.00 0.00 0.00 178.15 178.79 1pku n GLY 92 N -1.19 0.27 3.25 5.37 0.00 -0.01 -1.21 105.19 111.66 1pku n GLY 92 Ca 0.09 -1.77 -0.34 0.00 0.00 0.00 0.00 46.02 43.99 1pku n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pku n ALA 93 N 0.42 -3.88 0.04 4.61 0.00 -1.26 -4.88 120.51 115.55 1pku n ALA 93 Ca 0.00 -0.80 -0.02 0.00 0.00 0.00 0.00 53.44 52.62 1pku n ALA 93 Cb 0.00 -1.50 0.25 0.00 0.00 0.00 0.00 19.45 18.20 1pku n ALA 93 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1pku h THR 94 N -1.45 1.24 -3.45 0.00 2.02 -1.95 -3.40 112.91 105.93 1pku h THR 94 Ca -0.45 -1.12 -0.72 0.00 0.77 0.00 0.00 66.41 64.89 1pku h THR 94 Cb 1.31 1.28 -0.22 0.00 -1.74 0.00 0.00 68.15 68.78 1pku h THR 94 CO 0.31 0.36 -0.41 -0.13 0.37 0.00 0.00 175.52 176.01 1pku s ARG 95 N -4.59 2.93 0.31 6.66 0.52 -1.26 -4.52 118.95 119.00 1pku s ARG 95 Ca -0.06 -1.15 0.02 0.00 -0.52 0.00 0.00 55.73 54.01 1pku s ARG 95 Cb 0.14 -3.98 0.75 0.00 0.52 0.00 0.00 34.95 32.39 1pku s ARG 95 CO 0.77 -0.84 1.57 -1.35 0.02 0.00 0.00 175.30 175.48 1pku h PRO 96 N 8.63 0.01 0.00 3.54 0.11 -1.82 1.19 132.00 143.65 1pku h PRO 96 Ca -0.27 -0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.84 1pku h PRO 96 Cb 1.11 -0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.22 1pku h PRO 96 CO 0.77 0.00 0.00 -2.67 -0.21 0.00 0.00 178.00 175.89 1pku n TRP 97 N -5.50 0.00 -0.24 0.65 2.14 -1.26 -1.50 117.44 111.73 1pku n TRP 97 Ca 0.23 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.80 1pku n TRP 97 Cb 0.76 0.00 0.00 0.00 -0.81 0.00 0.00 31.31 31.26 1pku n TRP 97 CO 0.00 0.00 0.00 0.39 2.07 0.00 0.00 177.69 180.15 1pku n GLU 98 N -0.66 1.06 -2.67 -2.67 1.02 0.40 -5.07 120.64 112.05 1pku n GLU 98 Ca 0.04 -0.22 -0.34 0.00 -0.02 0.00 0.00 57.16 56.63 1pku n GLU 98 Cb 0.02 -0.66 -0.05 0.00 -0.02 0.00 0.00 31.44 30.73 1pku n GLU 98 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1pku s ALA 99 N -0.21 2.95 0.26 0.62 0.00 -0.56 -4.72 121.76 120.10 1pku s ALA 99 Ca 0.00 0.51 -0.29 0.00 0.00 0.00 0.00 51.96 52.17 1pku s ALA 99 Cb 0.00 -3.20 -0.09 0.00 0.00 0.00 0.00 23.12 19.82 1pku s ALA 99 CO 0.00 -0.10 0.97 0.00 0.00 0.00 0.00 175.76 176.63 1pku s ALA 100 N -2.08 3.34 0.53 0.00 0.00 -1.26 -4.78 121.76 117.50 1pku s ALA 100 Ca 0.65 0.67 -0.21 0.00 0.00 0.00 0.00 51.96 53.07 1pku s ALA 100 Cb -0.13 -3.23 -0.07 0.00 0.00 0.00 0.00 23.12 19.69 1pku s ALA 100 CO 0.17 0.12 1.03 -2.30 0.00 0.00 0.00 175.76 174.78 1pku n PRO 101 N 1.30 1.20 0.00 0.00 -0.02 -1.26 -2.22 135.00 134.01 1pku n PRO 101 Ca -0.01 0.44 0.00 0.00 -2.02 0.00 0.00 63.50 61.91 1pku n PRO 101 Cb 0.47 -2.18 0.00 0.00 -0.02 0.00 0.00 33.50 31.77 1pku n PRO 101 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1pku n GLY 102 N 1.17 3.30 3.85 -1.23 0.00 -1.26 -5.05 105.19 105.96 1pku n GLY 102 Ca 0.11 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.81 1pku n GLY 102 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pku s THR 103 N -2.98 4.64 0.22 2.61 -4.23 -0.94 -4.94 115.64 110.02 1pku s THR 103 Ca 0.00 1.01 -0.10 0.00 -1.18 0.00 0.00 61.69 61.43 1pku s THR 103 Cb 0.00 -3.62 0.23 0.00 1.34 0.00 0.00 72.50 70.45 1pku s THR 103 CO 0.00 -0.24 1.65 0.40 -0.54 0.00 0.00 174.62 175.89 1pku h ILE 104 N 1.87 0.44 0.00 2.99 2.04 -1.04 -1.53 117.51 122.28 1pku h ILE 104 Ca -0.48 -0.04 -0.07 0.00 1.00 0.00 0.00 64.86 65.27 1pku h ILE 104 Cb 1.18 0.32 -0.01 0.00 -0.74 0.00 0.00 36.82 37.56 1pku h ILE 104 CO 0.64 0.02 -0.34 0.03 0.00 0.00 0.00 178.15 178.50 1pku h ARG 105 N 0.11 0.00 -0.03 2.37 3.08 -1.41 -0.56 114.38 117.95 1pku h ARG 105 Ca 0.35 0.00 -0.21 0.00 0.07 0.00 0.00 59.98 60.19 1pku h ARG 105 Cb 0.59 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.64 1pku h ARG 105 CO -0.57 0.34 -0.87 0.00 -1.07 0.00 0.00 179.97 177.80 1pku h ALA 106 N 1.66 0.44 0.00 0.04 0.00 -1.55 -2.31 119.26 117.53 1pku h ALA 106 Ca -0.00 -0.68 0.00 0.00 0.00 0.00 0.00 54.91 54.23 1pku h ALA 106 Cb 0.94 -0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.70 1pku h ALA 106 CO 0.04 0.81 -0.60 -0.44 0.00 0.00 0.00 179.25 179.06 1pku h ASP 107 N 0.24 0.00 0.00 0.00 3.32 -1.17 -3.41 116.42 115.40 1pku h ASP 107 Ca -0.06 -0.11 0.00 0.00 0.02 0.00 0.00 57.03 56.87 1pku h ASP 107 Cb 1.49 0.00 0.00 0.00 0.22 0.00 0.00 39.33 41.04 1pku h ASP 107 CO 0.15 0.06 -0.09 -1.22 -1.72 0.00 0.00 179.24 176.42 1pku n TYR 108 N -2.39 0.00 -4.32 4.55 0.53 -0.23 -5.09 117.16 110.21 1pku n TYR 108 Ca 0.03 0.00 -0.28 0.00 -1.02 0.00 0.00 57.90 56.63 1pku n TYR 108 Cb 0.48 0.00 -0.10 0.00 -1.03 0.00 0.00 39.34 38.68 1pku n TYR 108 CO 0.00 0.00 0.00 0.00 -1.02 0.00 0.00 176.86 175.84 1pku s ALA 109 N -0.69 2.78 -0.10 -0.72 0.00 -0.87 -4.96 121.76 117.20 1pku s ALA 109 Ca 0.00 -1.47 0.00 0.00 0.00 0.00 0.00 51.96 50.49 1pku s ALA 109 Cb 0.00 -0.62 -0.06 0.00 0.00 0.00 0.00 23.12 22.43 1pku s ALA 109 CO 0.00 0.50 -0.09 0.28 0.00 0.00 0.00 175.76 176.44 1pku n VAL 110 N 0.32 0.58 -4.31 0.00 0.31 -1.26 -4.68 118.33 109.28 1pku n VAL 110 Ca -0.13 -0.22 -0.23 0.00 -0.01 0.00 0.00 64.34 63.75 1pku n VAL 110 Cb 0.55 -0.91 -0.12 0.00 -0.91 0.00 0.00 33.84 32.44 1pku n VAL 110 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 1pku s GLU 111 N -2.20 1.21 0.13 5.55 2.02 -1.26 -4.57 118.70 119.58 1pku s GLU 111 Ca -0.14 -1.28 -0.19 0.00 0.02 0.00 0.00 54.97 53.38 1pku s GLU 111 Cb 0.04 -1.40 -0.02 0.00 0.10 0.00 0.00 34.13 32.85 1pku s GLU 111 CO 0.23 0.31 1.71 0.28 0.02 0.00 0.00 175.26 177.81 1pku h VAL 112 N 3.70 0.82 -0.85 2.63 2.07 -1.97 -1.57 116.25 121.08 1pku h VAL 112 Ca -0.45 -0.02 0.22 0.00 0.82 0.00 0.00 66.70 67.28 1pku h VAL 112 Cb 1.19 0.77 -0.05 0.00 -1.52 0.00 0.00 31.29 31.69 1pku h VAL 112 CO 0.44 0.01 0.59 1.23 0.02 0.00 0.00 177.57 179.87 1pku h GLY 113 N 0.05 0.37 -5.67 2.17 0.00 -1.96 -2.75 103.07 95.27 1pku h GLY 113 Ca 0.10 -0.08 -0.57 0.00 0.00 0.00 0.00 47.33 46.78 1pku h GLY 113 CO -0.19 -0.00 -0.75 0.54 0.00 0.00 0.00 176.54 176.13 1pku n ARG 114 N -4.38 2.54 -1.21 4.80 5.12 -0.62 -4.91 116.66 117.99 1pku n ARG 114 Ca 0.18 -4.47 -0.28 0.00 -1.93 0.00 0.00 57.85 51.35 1pku n ARG 114 Cb 0.81 -2.09 0.05 0.00 -1.16 0.00 0.00 32.46 30.08 1pku n ARG 114 CO 0.00 0.00 0.00 0.27 -1.93 0.00 0.00 177.63 175.97 1pku n ASN 115 N 0.22 7.15 0.00 0.55 0.23 -1.04 -4.45 115.26 117.91 1pku n ASN 115 Ca 0.29 -3.48 0.00 0.00 -0.53 0.00 0.00 54.58 50.86 1pku n ASN 115 Cb 0.45 -1.03 0.00 0.00 -2.08 0.00 0.00 39.78 37.12 1pku n ASN 115 CO 0.00 0.00 0.00 0.52 -0.93 0.00 0.00 177.26 176.85 1pku n VAL 116 N -0.29 0.00 -3.88 3.53 0.31 -1.26 -4.76 118.33 111.98 1pku n VAL 116 Ca 0.49 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.73 1pku n VAL 116 Cb 0.59 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.44 1pku n VAL 116 CO 0.00 0.00 0.00 -0.51 -1.32 0.00 0.00 176.83 175.00 1pku s ILE 117 N 0.00 0.14 -0.03 2.52 2.07 -1.26 -1.12 121.20 123.52 1pku s ILE 117 Ca 0.00 -1.13 0.04 0.00 -1.41 0.00 0.00 60.65 58.14 1pku s ILE 117 Cb 0.00 -1.18 -0.00 0.00 0.13 0.00 0.00 42.46 41.40 1pku s ILE 117 CO 0.00 -0.63 -0.13 -2.28 -1.91 0.00 0.00 174.94 169.99 1pku s HIS 118 N -3.36 1.31 0.04 3.50 5.65 0.14 -4.92 115.29 117.64 1pku s HIS 118 Ca 0.01 -0.32 0.03 0.00 0.25 0.00 0.00 55.06 55.03 1pku s HIS 118 Cb 0.03 -0.88 -0.02 0.00 -1.18 0.00 0.00 32.58 30.52 1pku s HIS 118 CO -0.08 -0.10 -0.09 0.20 -0.65 0.00 0.00 174.74 174.02 1pku s GLY 119 N -0.03 0.54 0.82 1.59 0.00 -1.26 0.06 107.32 109.05 1pku s GLY 119 Ca -0.01 -0.70 -0.13 0.00 0.00 0.00 0.00 44.72 43.88 1pku s GLY 119 CO 0.01 -0.72 1.02 1.44 0.00 0.00 0.00 173.10 174.85 1pku n SER 120 N 1.79 0.33 -0.37 1.64 7.64 -0.90 -4.95 113.62 118.80 1pku n SER 120 Ca -0.20 0.55 0.08 0.00 1.01 0.00 0.00 58.87 60.30 1pku n SER 120 Cb 0.55 -1.43 0.16 0.00 -1.01 0.00 0.00 64.21 62.47 1pku n SER 120 CO 0.00 0.00 0.00 -0.90 -3.01 0.00 0.00 175.04 171.13 1pku n ASP 121 N -2.72 2.82 -3.65 6.43 5.75 -1.26 -4.71 116.55 119.21 1pku n ASP 121 Ca 0.12 -2.78 -0.02 0.00 -0.01 0.00 0.00 54.79 52.11 1pku n ASP 121 Cb 0.51 -0.37 -0.03 0.00 -1.03 0.00 0.00 41.12 40.19 1pku n ASP 121 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 1pku s SER 122 N -2.09 -0.01 0.11 -1.12 1.04 -1.26 -5.00 113.70 105.37 1pku s SER 122 Ca 0.29 0.00 -0.21 0.00 0.48 0.00 0.00 55.95 56.51 1pku s SER 122 Cb 0.24 0.01 -0.10 0.00 0.10 0.00 0.00 66.02 66.26 1pku s SER 122 CO 0.06 -0.01 1.75 -0.37 0.98 0.00 0.00 173.24 175.65 1pku h VAL 123 N 2.01 1.01 0.38 5.02 -1.51 -1.95 0.04 116.25 121.24 1pku h VAL 123 Ca -0.04 -0.04 -0.00 0.00 -1.23 0.00 0.00 66.70 65.38 1pku h VAL 123 Cb 1.15 0.87 -0.03 0.00 -2.13 0.00 0.00 31.29 31.15 1pku h VAL 123 CO 0.20 0.02 -0.50 0.44 -1.23 0.00 0.00 177.57 176.50 1pku h ASP 124 N 0.13 -1.40 -0.22 4.19 3.32 -1.97 0.31 116.42 120.78 1pku h ASP 124 Ca 0.04 0.13 0.05 0.00 0.02 0.00 0.00 57.03 57.27 1pku h ASP 124 Cb -0.00 0.48 -0.07 0.00 0.22 0.00 0.00 39.33 39.96 1pku h ASP 124 CO -0.02 -0.62 -0.41 0.78 -1.72 0.00 0.00 179.24 177.25 1pku h ASN 125 N -0.91 -1.29 -0.96 6.45 2.35 -1.92 0.60 115.58 119.89 1pku h ASN 125 Ca -0.04 0.18 0.15 0.00 -0.55 0.00 0.00 56.30 56.05 1pku h ASN 125 Cb 0.82 0.54 -0.10 0.00 0.05 0.00 0.00 38.32 39.64 1pku h ASN 125 CO -0.13 -0.40 0.57 1.23 -1.65 0.00 0.00 177.43 177.05 1pku h GLY 126 N -0.42 1.63 0.92 2.83 0.00 -0.72 0.49 103.07 107.79 1pku h GLY 126 Ca 0.10 -0.35 -0.01 0.00 0.00 0.00 0.00 47.33 47.07 1pku h GLY 126 CO -0.45 0.02 0.13 0.50 0.00 0.00 0.00 176.54 176.74 1pku h LYS 127 N 0.80 0.41 0.00 4.80 1.57 0.18 -0.22 116.57 124.11 1pku h LYS 127 Ca 0.52 -0.07 0.00 0.00 -1.87 0.00 0.00 60.65 59.23 1pku h LYS 127 Cb 0.70 -0.07 0.00 0.00 0.08 0.00 0.00 32.23 32.94 1pku h LYS 127 CO -0.34 0.41 0.00 0.87 -0.57 0.00 0.00 179.45 179.82 1pku h LYS 128 N 0.31 0.00 0.03 3.15 1.57 0.25 -1.43 116.57 120.45 1pku h LYS 128 Ca 0.09 0.00 -0.32 0.00 -1.87 0.00 0.00 60.65 58.55 1pku h LYS 128 Cb 0.14 0.00 -0.05 0.00 0.08 0.00 0.00 32.23 32.41 1pku h LYS 128 CO -0.01 0.00 -1.90 0.39 -0.57 0.00 0.00 179.45 177.36 1pku n GLU 129 N -3.00 0.67 0.23 3.15 1.02 0.15 -2.48 120.64 120.38 1pku n GLU 129 Ca 0.00 0.24 0.10 0.00 -0.02 0.00 0.00 57.16 57.49 1pku n GLU 129 Cb 0.28 -1.73 0.48 0.00 -0.02 0.00 0.00 31.44 30.46 1pku n GLU 129 CO 0.00 0.00 0.00 0.82 1.18 0.00 0.00 177.13 179.13 1pku h ILE 130 N 0.02 0.54 0.07 -3.67 2.04 -0.82 0.45 117.51 116.14 1pku h ILE 130 Ca -0.37 -1.07 -0.19 0.00 1.00 0.00 0.00 64.86 64.23 1pku h ILE 130 Cb 2.04 1.73 0.02 0.00 -0.74 0.00 0.00 36.82 39.88 1pku h ILE 130 CO 0.07 0.21 -0.80 0.00 0.00 0.00 0.00 178.15 177.63 1pku h ALA 131 N 1.79 0.00 0.54 1.87 0.00 -1.35 -0.52 119.26 121.60 1pku h ALA 131 Ca -0.00 -0.65 -0.03 0.00 0.00 0.00 0.00 54.91 54.23 1pku h ALA 131 Cb 0.72 0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.58 1pku h ALA 131 CO 0.03 0.43 -0.26 1.25 0.00 0.00 0.00 179.25 180.69 1pku h LEU 132 N -0.12 -0.62 -1.04 0.00 7.12 -1.10 -3.25 115.31 116.31 1pku h LEU 132 Ca -0.12 0.02 -0.10 0.00 0.13 0.00 0.00 57.88 57.81 1pku h LEU 132 Cb 1.54 0.16 -0.01 0.00 -0.53 0.00 0.00 40.66 41.82 1pku h LEU 132 CO 0.15 -0.35 -0.47 -0.50 -0.13 0.00 0.00 178.44 177.14 1pku h TRP 133 N -0.91 0.02 -2.31 1.25 4.06 -0.28 -3.37 115.95 114.41 1pku h TRP 133 Ca -0.07 -0.01 -0.60 0.00 2.06 0.00 0.00 58.89 60.27 1pku h TRP 133 Cb 0.56 -0.01 -0.42 0.00 -1.00 0.00 0.00 29.16 28.30 1pku h TRP 133 CO 0.05 0.49 -0.66 1.19 -3.56 0.00 0.00 178.44 175.94 1pku n PHE 134 N -3.98 2.98 0.49 0.49 3.72 -0.20 -4.86 117.46 116.11 1pku n PHE 134 Ca -0.02 -4.09 0.12 0.00 -0.05 0.00 0.00 57.45 53.42 1pku n PHE 134 Cb 0.49 -0.52 0.28 0.00 -0.94 0.00 0.00 39.48 38.79 1pku n PHE 134 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1pku h PRO 135 N 4.37 0.00 0.00 -1.08 0.13 -1.73 -3.13 132.00 130.57 1pku h PRO 135 Ca 0.18 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.31 1pku h PRO 135 Cb 0.71 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.84 1pku h PRO 135 CO 0.76 0.00 0.00 1.05 -0.23 0.00 0.00 178.00 179.58 1pku h GLU 136 N 0.00 0.00 0.00 0.86 9.09 -1.91 -3.49 114.58 119.13 1pku h GLU 136 Ca 0.00 0.00 0.00 0.00 0.05 0.00 0.00 59.36 59.41 1pku h GLU 136 Cb 0.82 0.00 0.00 0.00 -1.65 0.00 0.00 28.75 27.92 1pku h GLU 136 CO 0.00 0.00 0.00 0.41 0.05 0.00 0.00 179.01 179.47 1pku n GLY 137 N 0.59 0.95 3.99 1.06 0.00 -1.18 -5.07 105.19 105.52 1pku n GLY 137 Ca 0.03 -2.07 -0.21 0.00 0.00 0.00 0.00 46.02 43.77 1pku n GLY 137 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pku s LEU 138 N 0.00 3.06 -0.12 0.99 1.43 -1.26 -5.00 118.68 117.77 1pku s LEU 138 Ca 0.00 -0.91 -0.07 0.00 -1.03 0.00 0.00 54.13 52.12 1pku s LEU 138 Cb 0.00 -1.61 -0.04 0.00 0.03 0.00 0.00 46.19 44.57 1pku s LEU 138 CO 0.00 -1.21 0.14 0.00 0.23 0.00 0.00 176.35 175.51 1pku s ALA 139 N -2.66 3.87 -0.13 4.21 0.00 -0.34 -5.05 121.76 121.66 1pku s ALA 139 Ca 0.54 -0.64 -0.13 0.00 0.00 0.00 0.00 51.96 51.73 1pku s ALA 139 Cb -0.05 -1.97 -0.05 0.00 0.00 0.00 0.00 23.12 21.05 1pku s ALA 139 CO 0.34 0.61 0.28 -1.21 0.00 0.00 0.00 175.76 175.78 1pku s GLU 140 N -0.99 4.09 -0.26 0.00 0.41 -1.26 -4.85 118.70 115.83 1pku s GLU 140 Ca 0.15 0.10 -0.37 0.00 -0.41 0.00 0.00 54.97 54.44 1pku s GLU 140 Cb -0.12 -3.36 0.15 0.00 -1.78 0.00 0.00 34.13 29.02 1pku s GLU 140 CO 0.04 0.39 1.33 1.67 -0.49 0.00 0.00 175.26 178.19 1pku s TRP 141 N 0.01 -0.05 -0.15 1.61 1.48 -1.26 -5.15 118.94 115.43 1pku s TRP 141 Ca 0.17 0.04 -0.02 0.00 -1.06 0.00 0.00 56.10 55.22 1pku s TRP 141 Cb -0.13 0.50 0.05 0.00 -1.16 0.00 0.00 33.47 32.73 1pku s TRP 141 CO 0.05 -0.08 0.02 0.50 -4.06 0.00 0.00 176.95 173.39 1pku s ARG 142 N -2.09 0.62 0.24 3.25 6.06 -1.26 -5.12 118.95 120.64 1pku s ARG 142 Ca 0.11 -0.21 -0.31 0.00 -2.50 0.00 0.00 55.73 52.82 1pku s ARG 142 Cb -0.01 -1.68 -0.11 0.00 0.06 0.00 0.00 34.95 33.22 1pku s ARG 142 CO -0.03 -0.51 1.54 0.45 -2.50 0.00 0.00 175.30 174.25 1pku s SER 143 N 1.91 6.52 0.57 -2.12 0.15 -1.26 -4.88 113.70 114.60 1pku s SER 143 Ca 0.01 2.76 0.27 0.00 0.70 0.00 0.00 55.95 59.69 1pku s SER 143 Cb -0.15 -2.62 1.69 0.00 -1.71 0.00 0.00 66.02 63.23 1pku s SER 143 CO -0.07 -0.82 2.23 0.78 1.20 0.00 0.00 173.24 176.56 1pku h ASN 144 N 5.56 0.00 0.37 5.45 4.21 -2.06 -0.11 115.58 129.01 1pku h ASN 144 Ca -0.45 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.06 1pku h ASN 144 Cb 1.21 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.41 1pku h ASN 144 CO 0.83 0.00 0.00 0.18 -1.29 0.00 0.00 177.43 177.16 1pku n LEU 145 N -4.00 0.00 -0.18 1.61 4.77 -1.26 -4.22 117.00 113.72 1pku n LEU 145 Ca -0.03 0.20 -0.12 0.00 -0.03 0.00 0.00 56.01 56.03 1pku n LEU 145 Cb 0.09 -0.20 -0.09 0.00 -2.33 0.00 0.00 43.42 40.88 1pku n LEU 145 CO 0.29 -0.02 0.49 -0.74 -1.33 0.00 0.00 177.39 176.09 1pku h HIS 146 N 0.00 -1.61 -0.18 -1.77 2.76 -1.38 0.12 115.15 113.09 1pku h HIS 146 Ca 0.00 0.09 0.05 0.00 -2.20 0.00 0.00 60.37 58.31 1pku h HIS 146 Cb 0.19 0.77 -0.01 0.00 1.55 0.00 0.00 27.41 29.91 1pku h HIS 146 CO 0.00 -0.43 0.48 -1.00 -1.30 0.00 0.00 177.93 175.68 1pku h PRO 147 N -0.29 0.00 0.00 5.26 0.13 -1.82 0.46 132.00 135.73 1pku h PRO 147 Ca 0.08 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.21 1pku h PRO 147 Cb 0.51 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.64 1pku h PRO 147 CO -0.61 0.00 -1.13 0.91 -0.23 0.00 0.00 178.00 176.93 1pku n TRP 148 N -3.12 0.27 -0.04 1.56 7.02 0.29 -4.22 117.44 119.20 1pku n TRP 148 Ca 0.02 0.08 -0.19 0.00 -1.02 0.00 0.00 57.50 56.39 1pku n TRP 148 Cb 0.57 -0.45 -0.13 0.00 -2.42 0.00 0.00 31.31 28.87 1pku n TRP 148 CO 0.00 0.00 0.00 -0.89 -2.02 0.00 0.00 177.69 174.78 1pku n ILE 149 N -2.02 1.68 -3.33 -0.99 5.41 0.14 -5.02 119.36 115.24 1pku n ILE 149 Ca 0.01 -0.65 0.00 0.00 1.00 0.00 0.00 62.75 63.11 1pku n ILE 149 Cb 0.45 -1.56 0.00 0.00 -0.71 0.00 0.00 39.64 37.82 1pku n ILE 149 CO 0.00 0.00 0.00 -1.22 0.00 0.00 0.00 176.55 175.33 1pku n TYR 150 N -3.37 -0.17 -0.73 1.39 4.02 -0.03 -5.10 117.16 113.17 1pku n TYR 150 Ca -0.35 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.54 1pku n TYR 150 Cb 1.04 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 40.36 1pku n TYR 150 CO 0.00 0.00 0.00 0.39 -1.01 0.00 0.00 176.86 176.24