#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 1.16 -1.60 -0.14 0.00 -1.26 -4.27 117.12 111.00 1pku n MET 4 Ca 0.00 -2.06 -0.30 0.00 0.00 0.00 0.00 57.70 55.34 1pku n MET 4 Cb 0.00 -0.39 0.09 0.00 0.00 0.00 0.00 33.22 32.92 1pku n MET 4 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 175.97 174.14 1pku s GLU 5 N -0.27 2.00 0.27 3.17 -1.05 -1.24 -4.72 118.70 116.86 1pku s GLU 5 Ca 0.23 0.54 0.08 0.00 -0.15 0.00 0.00 54.97 55.67 1pku s GLU 5 Cb 0.39 -1.92 -0.06 0.00 -0.44 0.00 0.00 34.13 32.11 1pku s GLU 5 CO -0.07 -1.66 -0.10 -0.65 0.95 0.00 0.00 175.26 173.73 1pku s GLN 6 N -5.22 1.56 -0.12 -4.83 -0.21 -1.26 -2.31 119.66 107.27 1pku s GLN 6 Ca 0.61 -1.76 -0.09 0.00 0.02 0.00 0.00 55.36 54.14 1pku s GLN 6 Cb -0.14 -1.31 0.04 0.00 1.00 0.00 0.00 33.01 32.60 1pku s GLN 6 CO 0.54 0.13 0.30 0.45 -2.12 0.00 0.00 175.29 174.58 1pku s SER 7 N -3.45 -0.32 -0.22 5.90 0.15 -0.44 -4.68 113.70 110.63 1pku s SER 7 Ca 0.28 0.62 -0.23 0.00 0.70 0.00 0.00 55.95 57.32 1pku s SER 7 Cb 0.01 0.59 -0.01 0.00 -1.71 0.00 0.00 66.02 64.90 1pku s SER 7 CO 0.12 -0.12 0.75 0.12 1.20 0.00 0.00 173.24 175.30 1pku s PHE 8 N 0.48 3.34 -0.14 3.44 5.36 -1.26 -1.32 117.98 127.88 1pku s PHE 8 Ca -0.03 1.05 0.02 0.00 -0.96 0.00 0.00 56.93 57.02 1pku s PHE 8 Cb -0.04 -2.95 0.01 0.00 -0.34 0.00 0.00 43.02 39.70 1pku s PHE 8 CO -0.02 -0.31 -0.19 0.42 -1.46 0.00 0.00 175.22 173.66 1pku s ILE 9 N 2.44 1.86 -0.07 3.12 -1.09 0.06 -1.94 121.20 125.57 1pku s ILE 9 Ca 0.33 -0.85 0.05 0.00 -2.23 0.00 0.00 60.65 57.95 1pku s ILE 9 Cb -0.16 -1.67 -0.00 0.00 -1.58 0.00 0.00 42.46 39.05 1pku s ILE 9 CO 0.09 0.51 -0.22 -0.32 -1.23 0.00 0.00 174.94 173.77 1pku s MET 10 N 0.98 2.55 -0.40 2.79 1.75 0.13 -1.67 119.30 125.43 1pku s MET 10 Ca -0.04 -0.81 -0.21 0.00 -1.25 0.00 0.00 55.69 53.37 1pku s MET 10 Cb -0.15 -2.06 0.01 0.00 2.84 0.00 0.00 34.83 35.48 1pku s MET 10 CO -0.04 0.26 0.67 0.42 -0.65 0.00 0.00 175.02 175.68 1pku s ILE 11 N 0.12 4.83 1.04 10.11 1.01 -0.74 -0.42 121.20 137.14 1pku s ILE 11 Ca -0.10 0.43 -0.12 0.00 0.00 0.00 0.00 60.65 60.85 1pku s ILE 11 Cb -0.15 -4.16 0.21 0.00 0.01 0.00 0.00 42.46 38.37 1pku s ILE 11 CO 0.05 -0.47 1.07 -0.54 0.00 0.00 0.00 174.94 175.06 1pku s LYS 12 N 2.85 0.05 0.34 2.79 1.02 -0.44 -2.50 119.74 123.85 1pku s LYS 12 Ca 0.25 0.63 0.11 0.00 0.02 0.00 0.00 55.97 56.98 1pku s LYS 12 Cb -0.14 -1.68 0.92 0.00 -0.52 0.00 0.00 37.83 36.40 1pku s LYS 12 CO 0.17 -3.02 1.75 -1.35 -0.92 0.00 0.00 175.35 171.99 1pku h PRO 13 N -2.10 0.55 0.00 -1.68 0.11 -1.81 0.29 132.00 127.35 1pku h PRO 13 Ca -0.56 -0.03 -0.03 0.00 0.11 0.00 0.00 66.00 65.48 1pku h PRO 13 Cb 1.33 -0.12 -0.00 0.00 0.11 0.00 0.00 31.00 32.31 1pku h PRO 13 CO 0.55 0.36 -0.14 0.38 -0.21 0.00 0.00 178.00 178.94 1pku h ASP 14 N 0.57 0.00 0.34 -2.05 2.03 -1.89 -2.37 116.42 113.05 1pku h ASP 14 Ca 0.62 0.00 -0.13 0.00 -0.73 0.00 0.00 57.03 56.79 1pku h ASP 14 Cb 1.24 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.72 1pku h ASP 14 CO -0.41 0.14 -0.54 1.23 -1.03 0.00 0.00 179.24 178.63 1pku h GLY 15 N 2.49 0.24 0.23 7.15 0.00 -1.11 -2.10 103.07 109.96 1pku h GLY 15 Ca -0.00 -0.27 -0.00 0.00 0.00 0.00 0.00 47.33 47.06 1pku h GLY 15 CO 0.02 0.24 -0.00 -2.08 0.00 0.00 0.00 176.54 174.72 1pku h VAL 16 N 0.17 1.55 -0.81 4.60 2.07 -1.39 -0.80 116.25 121.65 1pku h VAL 16 Ca 0.00 -1.77 0.10 0.00 0.82 0.00 0.00 66.70 65.85 1pku h VAL 16 Cb 1.01 2.74 -0.06 0.00 -1.52 0.00 0.00 31.29 33.46 1pku h VAL 16 CO 0.08 0.45 0.53 1.56 0.02 0.00 0.00 177.57 180.21 1pku h GLN 17 N -0.79 0.71 -0.16 1.57 1.08 -1.46 -1.24 115.11 114.82 1pku h GLN 17 Ca -0.00 -0.04 0.00 0.00 -1.45 0.00 0.00 58.65 57.16 1pku h GLN 17 Cb 0.75 -0.16 0.00 0.00 -0.05 0.00 0.00 27.48 28.02 1pku h GLN 17 CO 0.00 0.47 0.00 0.54 -0.95 0.00 0.00 178.83 178.89 1pku n ARG 18 N -4.51 1.54 -3.44 1.46 1.74 -0.79 -4.95 116.66 107.71 1pku n ARG 18 Ca 0.14 -0.81 -0.19 0.00 -0.77 0.00 0.00 57.85 56.22 1pku n ARG 18 Cb 0.34 -1.31 0.08 0.00 -1.02 0.00 0.00 32.46 30.55 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 0.99 -0.39 0.68 -0.13 0.00 -0.47 -4.93 105.19 100.95 1pku n GLY 19 Ca 0.13 0.13 0.07 0.00 0.00 0.00 0.00 46.02 46.36 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 -4.30 2.57 0.26 0.99 4.77 -0.32 -4.67 117.00 116.30 1pku n LEU 20 Ca -0.18 -1.34 -0.18 0.00 -0.03 0.00 0.00 56.01 54.29 1pku n LEU 20 Cb 0.63 -0.10 -0.09 0.00 -2.33 0.00 0.00 43.42 41.52 1pku n LEU 20 CO 0.60 0.54 0.55 0.40 -1.33 0.00 0.00 177.39 178.15 1pku h ILE 21 N 2.84 0.06 -0.25 -0.08 2.04 -1.90 0.02 117.51 120.23 1pku h ILE 21 Ca 0.00 0.00 0.04 0.00 1.00 0.00 0.00 64.86 65.90 1pku h ILE 21 Cb 0.68 0.06 -0.04 0.00 -0.74 0.00 0.00 36.82 36.78 1pku h ILE 21 CO 0.00 0.00 0.02 1.23 0.00 0.00 0.00 178.15 179.40 1pku h GLY 22 N -0.94 0.26 0.62 5.37 0.00 -1.96 -1.31 103.07 105.11 1pku h GLY 22 Ca -0.05 0.01 0.03 0.00 0.00 0.00 0.00 47.33 47.32 1pku h GLY 22 CO -0.09 -0.03 -0.11 -0.55 0.00 0.00 0.00 176.54 175.75 1pku h ASP 23 N 0.11 -0.34 0.14 0.19 3.32 -1.81 -1.27 116.42 116.75 1pku h ASP 23 Ca 0.12 0.06 -0.00 0.00 0.02 0.00 0.00 57.03 57.23 1pku h ASP 23 Cb 0.14 0.16 -0.00 0.00 0.22 0.00 0.00 39.33 39.85 1pku h ASP 23 CO -0.18 -0.15 -0.10 0.40 -1.72 0.00 0.00 179.24 177.49 1pku h ILE 24 N -0.16 0.79 -0.34 0.35 2.04 -0.79 -2.77 117.51 116.64 1pku h ILE 24 Ca 0.07 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.97 1pku h ILE 24 Cb 0.25 0.79 -0.04 0.00 -0.74 0.00 0.00 36.82 37.08 1pku h ILE 24 CO -0.17 0.00 0.07 0.40 0.00 0.00 0.00 178.15 178.46 1pku h ILE 25 N -0.24 0.84 -0.80 -0.67 2.04 -1.14 -1.44 117.51 116.10 1pku h ILE 25 Ca -0.01 -0.07 0.23 0.00 1.00 0.00 0.00 64.86 66.02 1pku h ILE 25 Cb 0.20 0.63 -0.03 0.00 -0.74 0.00 0.00 36.82 36.89 1pku h ILE 25 CO 0.01 0.04 0.59 0.28 0.00 0.00 0.00 178.15 179.06 1pku h SER 26 N 0.19 0.00 -0.23 1.72 0.02 -1.04 -1.07 113.55 113.14 1pku h SER 26 Ca 0.16 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.06 1pku h SER 26 Cb 0.17 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.70 1pku h SER 26 CO -0.20 0.00 -0.03 0.03 -1.14 0.00 0.00 176.83 175.49 1pku h ARG 27 N 0.00 0.42 -0.25 3.45 3.08 -0.98 -1.34 114.38 118.76 1pku h ARG 27 Ca 0.38 -0.15 -0.12 0.00 0.07 0.00 0.00 59.98 60.16 1pku h ARG 27 Cb 1.56 -0.03 -0.01 0.00 0.08 0.00 0.00 29.97 31.57 1pku h ARG 27 CO -0.00 0.64 -0.33 0.74 -1.07 0.00 0.00 179.97 179.94 1pku h PHE 28 N 0.17 0.62 -0.15 3.04 -1.00 -1.23 -0.83 116.94 117.57 1pku h PHE 28 Ca 0.06 -0.16 -0.03 0.00 2.81 0.00 0.00 57.97 60.66 1pku h PHE 28 Cb 0.47 -0.14 -0.01 0.00 3.61 0.00 0.00 35.95 39.88 1pku h PHE 28 CO 0.04 0.80 -0.01 0.93 -1.61 0.00 0.00 178.31 178.47 1pku h GLU 29 N 0.46 0.27 0.00 1.51 5.08 -1.38 -2.15 114.58 118.36 1pku h GLU 29 Ca 0.05 -0.09 -0.03 0.00 -1.00 0.00 0.00 59.36 58.29 1pku h GLU 29 Cb 0.80 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.02 1pku h GLU 29 CO 0.06 0.52 -0.15 -0.22 -1.00 0.00 0.00 179.01 178.22 1pku h LYS 30 N -0.01 0.00 -0.07 2.33 1.63 -1.09 -2.21 116.57 117.15 1pku h LYS 30 Ca 0.04 0.00 -0.15 0.00 -0.85 0.00 0.00 60.65 59.69 1pku h LYS 30 Cb 0.40 0.00 -0.01 0.00 -0.60 0.00 0.00 32.23 32.02 1pku h LYS 30 CO 0.01 0.15 -0.61 -0.22 -3.45 0.00 0.00 179.45 175.33 1pku h LYS 31 N 0.00 0.25 0.00 1.90 1.63 -0.93 -3.47 116.57 115.94 1pku h LYS 31 Ca -0.00 -0.17 0.00 0.00 -0.85 0.00 0.00 60.65 59.63 1pku h LYS 31 Cb 0.33 0.03 0.00 0.00 -0.60 0.00 0.00 32.23 31.99 1pku h LYS 31 CO 0.02 0.78 0.00 0.41 -3.45 0.00 0.00 179.45 177.21 1pku n GLY 32 N 0.28 1.07 3.85 5.01 0.00 -0.83 -5.10 105.19 109.48 1pku n GLY 32 Ca -0.02 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.68 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 3.49 -0.16 1.61 0.08 -0.84 -4.98 117.98 115.18 1pku s PHE 33 Ca 0.00 1.41 -0.09 0.00 0.12 0.00 0.00 56.93 58.37 1pku s PHE 33 Cb 0.00 -2.76 -0.05 0.00 -0.57 0.00 0.00 43.02 39.65 1pku s PHE 33 CO 0.00 -0.41 0.15 0.71 -0.10 0.00 0.00 175.22 175.56 1pku s TYR 34 N -2.72 3.49 -0.14 0.36 4.12 0.32 -4.51 117.35 118.28 1pku s TYR 34 Ca 0.58 0.43 -0.28 0.00 0.02 0.00 0.00 57.07 57.82 1pku s TYR 34 Cb -0.10 -2.09 -0.01 0.00 -1.52 0.00 0.00 41.96 38.24 1pku s TYR 34 CO 0.36 0.46 0.93 -1.17 0.02 0.00 0.00 175.55 176.15 1pku s LEU 35 N -0.17 4.21 -0.03 -1.29 0.20 -1.26 -0.31 118.68 120.02 1pku s LEU 35 Ca 0.11 1.38 0.05 0.00 0.69 0.00 0.00 54.13 56.37 1pku s LEU 35 Cb -0.12 -3.42 -0.08 0.00 -0.43 0.00 0.00 46.19 42.14 1pku s LEU 35 CO 0.01 -0.43 0.07 0.54 -0.29 0.00 0.00 176.35 176.24 1pku n ARG 36 N 5.14 1.75 -3.65 1.98 3.00 -0.07 -4.96 116.66 119.85 1pku n ARG 36 Ca 0.07 -0.03 -0.15 0.00 -0.01 0.00 0.00 57.85 57.73 1pku n ARG 36 Cb 0.49 -1.14 -0.08 0.00 0.00 0.00 0.00 32.46 31.73 1pku n ARG 36 CO 0.00 0.00 0.00 0.20 0.00 0.00 0.00 177.63 177.83 1pku s GLY 37 N -3.21 -0.40 -0.28 -0.13 0.00 -1.11 -0.40 107.32 101.80 1pku s GLY 37 Ca -0.02 1.14 -0.16 0.00 0.00 0.00 0.00 44.72 45.67 1pku s GLY 37 CO 0.23 0.88 0.83 -0.29 0.00 0.00 0.00 173.10 174.75 1pku s MET 38 N -0.66 0.55 -0.21 2.90 0.00 -1.25 -1.94 119.30 118.69 1pku s MET 38 Ca -0.07 0.95 -0.08 0.00 0.00 0.00 0.00 55.69 56.49 1pku s MET 38 Cb -0.03 0.11 0.09 0.00 0.00 0.00 0.00 34.83 35.01 1pku s MET 38 CO 0.05 -0.12 0.46 -1.59 0.00 0.00 0.00 175.02 173.82 1pku s LYS 39 N 1.48 0.38 -0.01 4.11 -2.85 -0.72 -4.99 119.74 117.14 1pku s LYS 39 Ca -0.09 1.08 -0.30 0.00 -1.00 0.00 0.00 55.97 55.65 1pku s LYS 39 Cb -0.04 0.37 -0.05 0.00 -2.06 0.00 0.00 37.83 36.05 1pku s LYS 39 CO -0.17 -0.23 1.28 0.12 0.10 0.00 0.00 175.35 176.44 1pku s PHE 40 N 2.50 3.11 0.18 1.78 5.36 -1.26 -2.44 117.98 127.21 1pku s PHE 40 Ca -0.03 1.08 -0.20 0.00 -0.96 0.00 0.00 56.93 56.82 1pku s PHE 40 Cb -0.11 -3.51 0.05 0.00 -0.34 0.00 0.00 43.02 39.10 1pku s PHE 40 CO -0.14 -1.74 0.55 0.00 -1.46 0.00 0.00 175.22 172.44 1pku s MET 41 N 2.06 1.32 -0.18 10.12 0.23 0.47 -4.96 119.30 128.36 1pku s MET 41 Ca 0.59 -0.69 -0.10 0.00 -1.03 0.00 0.00 55.69 54.46 1pku s MET 41 Cb -0.28 0.55 -0.05 0.00 -1.53 0.00 0.00 34.83 33.52 1pku s MET 41 CO 0.25 -0.57 0.16 -0.80 -2.03 0.00 0.00 175.02 172.03 1pku s ASN 42 N -2.82 6.28 0.02 -1.18 0.01 -1.26 -0.27 114.94 115.72 1pku s ASN 42 Ca 0.05 0.31 -0.17 0.00 -0.71 0.00 0.00 52.86 52.34 1pku s ASN 42 Cb -0.01 -2.10 -0.06 0.00 0.41 0.00 0.00 41.25 39.49 1pku s ASN 42 CO -0.08 0.20 0.49 -0.69 -1.51 0.00 0.00 177.10 175.51 1pku s VAL 43 N 0.16 4.92 0.08 1.60 1.01 -1.26 -5.02 120.40 121.89 1pku s VAL 43 Ca 0.10 1.02 -0.17 0.00 0.00 0.00 0.00 61.98 62.93 1pku s VAL 43 Cb -0.11 -3.80 -0.07 0.00 0.00 0.00 0.00 36.38 32.40 1pku s VAL 43 CO -0.00 0.54 0.54 -0.70 0.00 0.00 0.00 175.10 175.48 1pku s GLU 44 N -0.91 4.09 0.18 2.72 -6.30 -1.26 -4.71 118.70 112.51 1pku s GLU 44 Ca 0.26 0.61 -0.18 0.00 -2.50 0.00 0.00 54.97 53.17 1pku s GLU 44 Cb -0.18 -3.15 0.13 0.00 0.00 0.00 0.00 34.13 30.93 1pku s GLU 44 CO 0.16 0.61 1.64 -0.09 0.02 0.00 0.00 175.26 177.59 1pku h ARG 45 N 4.30 -0.08 -0.14 4.30 2.43 -1.95 0.63 114.38 123.87 1pku h ARG 45 Ca -0.50 0.01 0.04 0.00 -0.81 0.00 0.00 59.98 58.72 1pku h ARG 45 Cb 1.21 0.02 -0.01 0.00 -0.42 0.00 0.00 29.97 30.77 1pku h ARG 45 CO 0.64 -0.05 0.11 1.03 -1.51 0.00 0.00 179.97 180.19 1pku h SER 46 N -0.08 0.00 0.04 -3.80 0.87 -2.00 -1.53 113.55 107.05 1pku h SER 46 Ca 0.22 0.00 -0.00 0.00 -1.23 0.00 0.00 61.79 60.78 1pku h SER 46 Cb 0.41 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 62.37 1pku h SER 46 CO -0.51 0.00 -0.02 0.15 -0.53 0.00 0.00 176.83 175.92 1pku h PHE 47 N 0.00 -0.05 -0.98 2.24 3.57 -1.35 -3.21 116.94 117.16 1pku h PHE 47 Ca 0.07 -0.00 0.16 0.00 3.53 0.00 0.00 57.97 61.72 1pku h PHE 47 Cb 0.29 0.02 -0.09 0.00 2.79 0.00 0.00 35.95 38.96 1pku h PHE 47 CO 0.00 0.61 0.61 0.00 -2.23 0.00 0.00 178.31 177.30 1pku h ALA 48 N -0.00 1.68 -0.51 2.41 0.00 -0.61 0.35 119.26 122.57 1pku h ALA 48 Ca -0.01 0.04 0.05 0.00 0.00 0.00 0.00 54.91 54.99 1pku h ALA 48 Cb 0.68 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 18.30 1pku h ALA 48 CO 0.01 0.03 0.34 1.96 0.00 0.00 0.00 179.25 181.59 1pku h GLN 49 N 0.82 0.50 0.00 0.00 4.20 -1.33 -1.33 115.11 117.97 1pku h GLN 49 Ca 0.52 -0.03 -0.19 0.00 0.06 0.00 0.00 58.65 59.01 1pku h GLN 49 Cb 0.73 -0.11 -0.03 0.00 0.30 0.00 0.00 27.48 28.37 1pku h GLN 49 CO -0.29 0.33 -1.03 0.37 -0.67 0.00 0.00 178.83 177.54 1pku h GLN 50 N 0.51 0.00 -0.04 1.46 5.75 -0.95 -2.38 115.11 119.46 1pku h GLN 50 Ca 0.22 0.00 -0.15 0.00 -0.15 0.00 0.00 58.65 58.57 1pku h GLN 50 Cb 0.21 0.00 -0.01 0.00 1.07 0.00 0.00 27.48 28.75 1pku h GLN 50 CO -0.06 0.73 -0.66 1.25 -2.65 0.00 0.00 178.83 177.44 1pku h HIS 51 N 0.00 0.21 -0.60 3.99 2.76 -0.76 -2.77 115.15 117.98 1pku h HIS 51 Ca -0.07 -0.09 -0.14 0.00 -2.20 0.00 0.00 60.37 57.88 1pku h HIS 51 Cb 1.69 -0.03 -0.08 0.00 1.55 0.00 0.00 27.41 30.54 1pku h HIS 51 CO 0.00 0.77 0.15 0.66 -1.30 0.00 0.00 177.93 178.21 1pku n TYR 52 N -3.81 2.03 -0.25 5.26 4.01 -0.56 -4.65 117.16 119.20 1pku n TYR 52 Ca -0.02 -1.10 0.05 0.00 -0.16 0.00 0.00 57.90 56.67 1pku n TYR 52 Cb 0.65 -0.58 0.17 0.00 -0.31 0.00 0.00 39.34 39.28 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 2.62 0.98 0.00 -0.72 0.00 -1.12 -0.48 119.26 120.54 1pku h ALA 53 Ca 0.17 0.13 0.00 0.00 0.00 0.00 0.00 54.91 55.21 1pku h ALA 53 Cb 2.07 0.14 0.00 0.00 0.00 0.00 0.00 17.79 20.01 1pku h ALA 53 CO 0.58 -0.26 0.00 -0.25 0.00 0.00 0.00 179.25 179.32 1pku n ASP 54 N -5.06 0.00 -0.14 0.00 9.92 -1.26 -1.39 116.55 118.61 1pku n ASP 54 Ca 0.14 -0.19 0.01 0.00 -0.53 0.00 0.00 54.79 54.22 1pku n ASP 54 Cb 0.42 0.00 0.02 0.00 -0.64 0.00 0.00 41.12 40.91 1pku n ASP 54 CO 0.00 0.00 0.00 0.18 0.13 0.00 0.00 177.20 177.51 1pku n LEU 55 N -0.85 0.67 0.28 0.64 4.77 -0.20 -4.81 117.00 117.50 1pku n LEU 55 Ca 0.02 -1.02 0.16 0.00 -0.03 0.00 0.00 56.01 55.15 1pku n LEU 55 Cb 0.01 -0.05 0.81 0.00 -2.33 0.00 0.00 43.42 41.86 1pku n LEU 55 CO 0.02 0.25 1.02 0.77 -1.33 0.00 0.00 177.39 178.11 1pku h SER 56 N 0.00 0.00 0.36 -1.43 4.64 -1.14 -2.06 113.55 113.91 1pku h SER 56 Ca 0.00 0.00 -0.22 0.00 -0.47 0.00 0.00 61.79 61.10 1pku h SER 56 Cb 1.01 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 63.10 1pku h SER 56 CO 0.00 0.07 -0.90 -2.24 -0.87 0.00 0.00 176.83 172.89 1pku h ASP 57 N 0.00 0.49 -4.12 4.97 2.03 -1.87 -3.46 116.42 114.45 1pku h ASP 57 Ca -0.00 -0.38 -0.53 0.00 -0.73 0.00 0.00 57.03 55.39 1pku h ASP 57 Cb 0.33 -0.15 0.12 0.00 -0.83 0.00 0.00 39.33 38.80 1pku h ASP 57 CO 0.01 1.17 0.46 -0.54 -1.03 0.00 0.00 179.24 179.31 1pku s LYS 58 N -3.31 2.77 0.42 4.15 -0.14 -0.78 -4.96 119.74 117.90 1pku s LYS 58 Ca -0.05 1.81 0.14 0.00 -1.36 0.00 0.00 55.97 56.51 1pku s LYS 58 Cb 0.09 -1.90 0.91 0.00 -1.68 0.00 0.00 37.83 35.24 1pku s LYS 58 CO 0.86 -1.36 1.93 -1.35 -0.76 0.00 0.00 175.35 174.67 1pku h PRO 59 N 0.59 0.00 -0.15 -1.68 0.11 -1.89 -3.01 132.00 125.97 1pku h PRO 59 Ca -0.50 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1pku h PRO 59 Cb 1.30 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.41 1pku h PRO 59 CO 0.54 0.25 0.00 1.97 -0.21 0.00 0.00 178.00 180.55 1pku n PHE 60 N -4.23 0.19 -0.01 0.65 1.16 -1.26 -4.20 117.46 109.76 1pku n PHE 60 Ca -0.02 -0.09 -0.10 0.00 -1.87 0.00 0.00 57.45 55.37 1pku n PHE 60 Cb 0.30 0.00 -0.04 0.00 -1.61 0.00 0.00 39.48 38.13 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 1.92 -0.03 -0.25 2.97 3.57 -1.72 0.07 116.94 123.48 1pku h PHE 61 Ca 0.00 0.01 0.06 0.00 3.53 0.00 0.00 57.97 61.57 1pku h PHE 61 Cb 0.42 0.03 -0.06 0.00 2.79 0.00 0.00 35.95 39.14 1pku h PHE 61 CO 0.09 -0.03 -0.11 -1.35 -2.23 0.00 0.00 178.31 174.68 1pku h PRO 62 N 0.03 -0.07 0.00 6.41 0.11 -1.83 0.87 132.00 137.52 1pku h PRO 62 Ca 0.06 0.00 -0.04 0.00 0.11 0.00 0.00 66.00 66.13 1pku h PRO 62 Cb 0.08 0.02 -0.01 0.00 0.11 0.00 0.00 31.00 31.20 1pku h PRO 62 CO -0.11 -0.05 -0.21 0.78 -0.21 0.00 0.00 178.00 178.21 1pku h GLY 63 N -0.07 0.00 1.12 -0.55 0.00 -1.80 -1.17 103.07 100.60 1pku h GLY 63 Ca 0.13 0.00 -0.15 0.00 0.00 0.00 0.00 47.33 47.31 1pku h GLY 63 CO -0.30 0.00 -0.33 -2.00 0.00 0.00 0.00 176.54 173.91 1pku h LEU 64 N 0.00 1.01 0.09 3.11 5.85 0.71 -2.55 115.31 123.53 1pku h LEU 64 Ca -0.00 -0.44 -0.18 0.00 0.84 0.00 0.00 57.88 58.09 1pku h LEU 64 Cb 0.54 -0.28 0.02 0.00 0.37 0.00 0.00 40.66 41.30 1pku h LEU 64 CO 0.03 1.24 -0.77 0.58 -0.34 0.00 0.00 178.44 179.17 1pku h VAL 65 N 0.79 1.47 -0.03 1.05 2.07 -0.55 -3.22 116.25 117.82 1pku h VAL 65 Ca 0.08 -2.37 0.01 0.00 0.82 0.00 0.00 66.70 65.23 1pku h VAL 65 Cb 0.92 2.96 -0.00 0.00 -1.52 0.00 0.00 31.29 33.65 1pku h VAL 65 CO 0.09 0.68 0.04 -0.33 0.02 0.00 0.00 177.57 178.07 1pku h GLU 66 N -0.23 0.00 0.11 1.57 5.08 -1.28 -3.09 114.58 116.74 1pku h GLU 66 Ca -0.12 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 58.23 1pku h GLU 66 Cb 1.55 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.80 1pku h GLU 66 CO 0.15 0.00 -0.05 -0.92 -1.00 0.00 0.00 179.01 177.18 1pku h TYR 67 N 0.00 -0.14 0.00 4.33 5.03 -1.46 -3.14 116.97 121.59 1pku h TYR 67 Ca 0.02 -0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.32 1pku h TYR 67 Cb 0.11 0.05 0.00 0.00 1.55 0.00 0.00 36.73 38.43 1pku h TYR 67 CO 0.00 -0.09 0.00 0.44 -1.32 0.00 0.00 178.16 177.19 1pku n ILE 68 N -2.77 0.00 0.95 1.81 -5.35 -1.22 -0.15 119.36 112.63 1pku n ILE 68 Ca -0.02 0.00 0.10 0.00 -0.27 0.00 0.00 62.75 62.56 1pku n ILE 68 Cb 0.06 -0.94 -0.05 0.00 -1.74 0.00 0.00 39.64 36.97 1pku n ILE 68 CO 0.00 0.00 0.00 -0.38 -1.76 0.00 0.00 176.55 174.41 1pku n ILE 69 N -0.98 0.00 1.12 7.28 -0.00 -1.17 -4.35 119.36 121.26 1pku n ILE 69 Ca 0.02 -0.17 0.12 0.00 -0.00 0.00 0.00 62.75 62.72 1pku n ILE 69 Cb 0.01 1.15 0.24 0.00 -0.00 0.00 0.00 39.64 41.04 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 -0.63 0.98 -3.61 4.38 3.41 0.78 -4.79 113.62 114.14 1pku n SER 70 Ca 0.07 -0.78 -0.16 0.00 -0.26 0.00 0.00 58.87 57.74 1pku n SER 70 Cb 0.39 0.29 -0.07 0.00 -0.26 0.00 0.00 64.21 64.57 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 -2.70 -0.43 0.73 5.00 0.00 -1.26 -5.10 107.32 103.56 1pku s GLY 71 Ca 0.18 1.04 -0.14 0.00 0.00 0.00 0.00 44.72 45.79 1pku s GLY 71 CO 0.62 0.74 1.18 2.56 0.00 0.00 0.00 173.10 178.19 1pku s PRO 72 N -1.07 2.18 0.39 2.90 0.04 -1.26 -4.58 135.00 133.60 1pku s PRO 72 Ca -0.11 1.64 0.04 0.00 0.04 0.00 0.00 61.00 62.61 1pku s PRO 72 Cb -0.02 -1.85 -0.03 0.00 0.04 0.00 0.00 34.50 32.63 1pku s PRO 72 CO 0.07 -1.78 0.11 0.14 0.04 0.00 0.00 177.00 175.58 1pku s VAL 73 N -2.16 0.76 -0.26 -0.36 -7.23 0.63 -4.15 120.40 107.63 1pku s VAL 73 Ca 0.71 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.90 1pku s VAL 73 Cb -0.26 -2.44 0.07 0.00 0.56 0.00 0.00 36.38 34.30 1pku s VAL 73 CO 0.46 0.00 -0.04 -0.69 -0.31 0.00 0.00 175.10 174.52 1pku s VAL 74 N -3.22 1.74 -0.01 1.32 1.01 -1.04 -0.40 120.40 119.80 1pku s VAL 74 Ca 0.26 -1.51 -0.16 0.00 0.00 0.00 0.00 61.98 60.57 1pku s VAL 74 Cb 0.04 -2.03 -0.06 0.00 0.00 0.00 0.00 36.38 34.33 1pku s VAL 74 CO 0.14 -0.21 0.44 0.00 0.00 0.00 0.00 175.10 175.47 1pku s ALA 75 N 1.27 3.65 0.07 5.51 0.00 -1.02 -1.80 121.76 129.44 1pku s ALA 75 Ca -0.03 -0.18 -0.08 0.00 0.00 0.00 0.00 51.96 51.68 1pku s ALA 75 Cb -0.19 -2.46 -0.01 0.00 0.00 0.00 0.00 23.12 20.47 1pku s ALA 75 CO -0.08 0.40 0.16 -1.64 0.00 0.00 0.00 175.76 174.61 1pku s MET 76 N -0.85 0.76 -0.09 0.00 -1.94 -0.67 -1.75 119.30 114.76 1pku s MET 76 Ca 0.25 -0.89 0.02 0.00 -1.71 0.00 0.00 55.69 53.37 1pku s MET 76 Cb -0.17 0.30 0.01 0.00 2.01 0.00 0.00 34.83 36.99 1pku s MET 76 CO 0.14 -0.22 -0.17 0.08 -0.01 0.00 0.00 175.02 174.84 1pku s VAL 77 N -3.43 1.55 0.10 -6.03 1.01 -0.82 -0.76 120.40 112.02 1pku s VAL 77 Ca 0.02 -0.70 0.10 0.00 0.00 0.00 0.00 61.98 61.40 1pku s VAL 77 Cb 0.03 -1.39 -0.04 0.00 0.00 0.00 0.00 36.38 34.99 1pku s VAL 77 CO -0.09 0.45 -0.24 0.26 0.00 0.00 0.00 175.10 175.48 1pku s TRP 78 N 0.73 2.38 0.01 5.22 0.52 -0.43 -0.89 118.94 126.47 1pku s TRP 78 Ca -0.12 -0.35 0.06 0.00 0.02 0.00 0.00 56.10 55.71 1pku s TRP 78 Cb -0.16 -1.31 -0.02 0.00 -1.15 0.00 0.00 33.47 30.83 1pku s TRP 78 CO 0.03 0.30 -0.18 -2.00 0.02 0.00 0.00 176.95 175.12 1pku s GLU 79 N -1.88 1.39 0.00 4.98 2.12 0.57 -1.33 118.70 124.55 1pku s GLU 79 Ca 0.14 -0.74 0.00 0.00 0.36 0.00 0.00 54.97 54.73 1pku s GLU 79 Cb -0.10 -1.39 0.00 0.00 0.26 0.00 0.00 34.13 32.89 1pku s GLU 79 CO 0.06 0.37 0.00 0.41 -0.54 0.00 0.00 175.26 175.56 1pku n GLY 80 N 2.34 1.95 3.69 -1.50 0.00 -0.98 -0.52 105.19 110.17 1pku n GLY 80 Ca -0.16 -0.97 -0.42 0.00 0.00 0.00 0.00 46.02 44.47 1pku n GLY 80 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1pku s LYS 81 N -2.00 4.23 -1.40 1.61 2.20 -1.26 -2.61 119.74 120.51 1pku s LYS 81 Ca 0.00 2.19 0.00 0.00 -0.36 0.00 0.00 55.97 57.80 1pku s LYS 81 Cb 0.00 -3.60 0.00 0.00 -1.51 0.00 0.00 37.83 32.72 1pku s LYS 81 CO 0.00 -0.68 0.00 -3.47 -0.36 0.00 0.00 175.35 170.84 1pku n ASP 82 N 5.55 -4.71 0.11 1.43 2.03 -1.26 -4.89 116.55 114.80 1pku n ASP 82 Ca 0.15 0.07 0.10 0.00 0.52 0.00 0.00 54.79 55.63 1pku n ASP 82 Cb 0.42 -3.78 0.59 0.00 -0.72 0.00 0.00 41.12 37.62 1pku n ASP 82 CO 0.00 0.00 0.00 -0.37 -1.92 0.00 0.00 177.20 174.91 1pku h VAL 83 N 0.00 0.95 0.31 5.18 -1.51 -1.80 0.57 116.25 119.95 1pku h VAL 83 Ca -0.36 -0.05 -0.02 0.00 -1.23 0.00 0.00 66.70 65.04 1pku h VAL 83 Cb 1.22 0.77 0.00 0.00 -2.13 0.00 0.00 31.29 31.15 1pku h VAL 83 CO 0.44 0.03 -0.15 0.58 -1.23 0.00 0.00 177.57 177.24 1pku h VAL 84 N 0.16 0.47 0.20 7.19 2.07 -1.87 0.22 116.25 124.69 1pku h VAL 84 Ca 0.12 -0.79 0.01 0.00 0.82 0.00 0.00 66.70 66.86 1pku h VAL 84 Cb 0.29 0.76 -0.02 0.00 -1.52 0.00 0.00 31.29 30.80 1pku h VAL 84 CO -0.02 0.11 -0.22 0.00 0.02 0.00 0.00 177.57 177.46 1pku h ALA 85 N -0.63 -0.44 -0.34 1.67 0.00 -1.81 -0.71 119.26 116.99 1pku h ALA 85 Ca -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 1pku h ALA 85 Cb 0.50 0.33 -0.02 0.00 0.00 0.00 0.00 17.79 18.60 1pku h ALA 85 CO 0.07 -0.78 0.00 1.15 0.00 0.00 0.00 179.25 179.69 1pku h THR 86 N -0.47 1.20 -0.42 0.00 2.02 -1.01 -0.95 112.91 113.28 1pku h THR 86 Ca 0.00 -0.78 0.04 0.00 0.77 0.00 0.00 66.41 66.45 1pku h THR 86 Cb 0.45 0.93 -0.04 0.00 -1.74 0.00 0.00 68.15 67.75 1pku h THR 86 CO -0.07 0.27 0.18 1.23 0.37 0.00 0.00 175.52 177.50 1pku h GLY 87 N 0.84 0.56 1.00 2.16 0.00 0.07 0.70 103.07 108.40 1pku h GLY 87 Ca 0.11 -0.11 -0.07 0.00 0.00 0.00 0.00 47.33 47.26 1pku h GLY 87 CO 0.01 0.06 0.07 3.21 0.00 0.00 0.00 176.54 179.88 1pku h ARG 88 N 0.36 0.86 -0.69 4.80 2.47 -0.50 -1.93 114.38 119.76 1pku h ARG 88 Ca 0.19 -0.24 -0.04 0.00 -1.26 0.00 0.00 59.98 58.63 1pku h ARG 88 Cb 0.14 -0.10 -0.03 0.00 -1.65 0.00 0.00 29.97 28.34 1pku h ARG 88 CO -0.17 0.86 0.26 0.00 0.56 0.00 0.00 179.97 181.49 1pku h ARG 89 N 0.74 1.05 -0.44 0.04 3.08 -0.67 0.12 114.38 118.30 1pku h ARG 89 Ca 0.15 -0.20 -0.12 0.00 0.07 0.00 0.00 59.98 59.88 1pku h ARG 89 Cb 0.43 -0.17 -0.01 0.00 0.08 0.00 0.00 29.97 30.30 1pku h ARG 89 CO 0.01 0.87 -0.22 0.82 -1.07 0.00 0.00 179.97 180.39 1pku h ILE 90 N 0.99 1.27 -0.24 2.04 2.04 -0.80 -3.03 117.51 119.77 1pku h ILE 90 Ca 0.23 -1.36 -0.05 0.00 1.00 0.00 0.00 64.86 64.68 1pku h ILE 90 Cb 0.23 1.17 -0.01 0.00 -0.74 0.00 0.00 36.82 37.47 1pku h ILE 90 CO -0.02 0.46 -0.04 0.40 0.00 0.00 0.00 178.15 178.96 1pku h ILE 91 N 0.76 1.27 0.00 -0.67 2.04 -1.04 0.75 117.51 120.63 1pku h ILE 91 Ca 0.10 -1.00 0.00 0.00 1.00 0.00 0.00 64.86 64.96 1pku h ILE 91 Cb 0.76 1.44 0.00 0.00 -0.74 0.00 0.00 36.82 38.28 1pku h ILE 91 CO 0.06 0.31 0.00 0.61 0.00 0.00 0.00 178.15 179.14 1pku n GLY 92 N -0.21 0.48 3.45 5.37 0.00 0.39 -1.90 105.19 112.76 1pku n GLY 92 Ca -0.04 -1.74 -0.46 0.00 0.00 0.00 0.00 46.02 43.78 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 0.55 -2.06 0.14 4.61 0.00 -1.26 -4.80 120.51 117.69 1pku n ALA 93 Ca 0.00 0.40 0.18 0.00 0.00 0.00 0.00 53.44 54.02 1pku n ALA 93 Cb 0.00 -1.73 0.77 0.00 0.00 0.00 0.00 19.45 18.50 1pku n ALA 93 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1pku h THR 94 N 1.24 0.51 -3.50 0.00 1.35 -1.97 -3.34 112.91 107.20 1pku h THR 94 Ca -0.32 0.00 -0.72 0.00 -0.55 0.00 0.00 66.41 64.82 1pku h THR 94 Cb 1.41 0.78 -0.21 0.00 -1.73 0.00 0.00 68.15 68.39 1pku h THR 94 CO 0.57 0.00 -0.43 -0.13 -0.25 0.00 0.00 175.52 175.28 1pku s ARG 95 N -4.72 2.96 0.37 4.72 0.52 -1.26 -4.62 118.95 116.92 1pku s ARG 95 Ca -0.05 -1.04 0.20 0.00 -0.52 0.00 0.00 55.73 54.33 1pku s ARG 95 Cb 0.16 -3.96 1.25 0.00 0.52 0.00 0.00 34.95 32.91 1pku s ARG 95 CO 0.59 -0.76 1.63 -1.35 0.02 0.00 0.00 175.30 175.43 1pku h PRO 96 N 8.62 0.16 -0.01 3.54 0.11 -1.81 -0.52 132.00 142.09 1pku h PRO 96 Ca -0.27 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.83 1pku h PRO 96 Cb 1.12 -0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.19 1pku h PRO 96 CO 0.73 0.11 0.00 -2.67 -0.21 0.00 0.00 178.00 175.96 1pku n TRP 97 N -5.03 0.01 0.06 0.65 2.14 -1.26 -2.32 117.44 111.69 1pku n TRP 97 Ca 0.35 -0.01 0.01 0.00 2.07 0.00 0.00 57.50 59.92 1pku n TRP 97 Cb 1.18 0.00 -0.01 0.00 -0.81 0.00 0.00 31.31 31.67 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 -0.70 5.40 -1.81 -2.67 1.02 -0.23 -5.03 120.64 116.62 1pku n GLU 98 Ca 0.13 -0.00 -0.41 0.00 -0.02 0.00 0.00 57.16 56.85 1pku n GLU 98 Cb 0.07 -0.65 -0.01 0.00 -0.02 0.00 0.00 31.44 30.83 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 -1.31 3.70 0.39 0.62 0.00 -0.98 -4.80 121.76 119.37 1pku s ALA 99 Ca 0.00 1.54 -0.26 0.00 0.00 0.00 0.00 51.96 53.25 1pku s ALA 99 Cb 0.01 -3.63 -0.09 0.00 0.00 0.00 0.00 23.12 19.42 1pku s ALA 99 CO 0.07 -0.97 1.20 0.00 0.00 0.00 0.00 175.76 176.06 1pku s ALA 100 N -0.23 3.21 0.43 0.00 0.00 -1.26 -4.73 121.76 119.18 1pku s ALA 100 Ca 0.61 1.02 -0.26 0.00 0.00 0.00 0.00 51.96 53.33 1pku s ALA 100 Cb -0.47 -3.40 -0.09 0.00 0.00 0.00 0.00 23.12 19.16 1pku s ALA 100 CO 0.50 -0.56 1.44 -2.14 0.00 0.00 0.00 175.76 175.00 1pku s PRO 101 N -2.20 3.83 0.00 0.00 0.02 -1.26 -2.29 135.00 133.11 1pku s PRO 101 Ca 0.56 2.45 0.00 0.00 0.02 0.00 0.00 61.00 64.03 1pku s PRO 101 Cb -0.33 -2.76 0.00 0.00 0.02 0.00 0.00 34.50 31.44 1pku s PRO 101 CO 0.41 -0.71 0.00 0.41 -0.33 0.00 0.00 177.00 176.78 1pku n GLY 102 N 0.55 0.26 3.90 0.52 0.00 -1.26 -5.07 105.19 104.09 1pku n GLY 102 Ca 0.04 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 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 -2.07 5.22 0.29 2.61 -4.23 -0.97 -4.98 115.64 111.51 1pku s THR 103 Ca 0.00 0.01 0.02 0.00 -1.18 0.00 0.00 61.69 60.54 1pku s THR 103 Cb 0.00 -3.62 0.29 0.00 1.34 0.00 0.00 72.50 70.51 1pku s THR 103 CO 0.00 0.13 1.68 0.40 -0.54 0.00 0.00 174.62 176.29 1pku h ILE 104 N 2.27 0.44 -0.20 2.99 2.04 -0.91 -0.88 117.51 123.26 1pku h ILE 104 Ca -0.47 -0.12 -0.14 0.00 1.00 0.00 0.00 64.86 65.14 1pku h ILE 104 Cb 1.17 0.07 0.00 0.00 -0.74 0.00 0.00 36.82 37.32 1pku h ILE 104 CO 0.72 0.06 -0.42 0.03 0.00 0.00 0.00 178.15 178.54 1pku h ARG 105 N 0.34 0.64 0.00 2.37 3.08 -1.61 0.18 114.38 119.37 1pku h ARG 105 Ca 0.54 -0.42 -0.00 0.00 0.07 0.00 0.00 59.98 60.17 1pku h ARG 105 Cb 1.04 0.05 -0.00 0.00 0.08 0.00 0.00 29.97 31.14 1pku h ARG 105 CO -0.55 1.04 -0.02 0.00 -1.07 0.00 0.00 179.97 179.36 1pku h ALA 106 N 0.60 1.08 0.00 0.04 0.00 -1.52 -0.19 119.26 119.27 1pku h ALA 106 Ca 0.00 -0.02 -0.30 0.00 0.00 0.00 0.00 54.91 54.60 1pku h ALA 106 Cb 1.02 -0.00 -0.06 0.00 0.00 0.00 0.00 17.79 18.75 1pku h ALA 106 CO 0.09 0.02 -2.31 -0.25 0.00 0.00 0.00 179.25 176.81 1pku n ASP 107 N -3.23 0.04 0.00 0.00 10.43 -0.43 -4.75 116.55 118.61 1pku n ASP 107 Ca -0.02 0.00 0.00 0.00 2.57 0.00 0.00 54.79 57.34 1pku n ASP 107 Cb 0.16 1.18 0.00 0.00 1.84 0.00 0.00 41.12 44.30 1pku n ASP 107 CO 0.00 0.00 0.00 -1.22 -1.07 0.00 0.00 177.20 174.91 1pku n TYR 108 N -2.65 0.00 -4.27 1.24 4.02 0.60 -5.08 117.16 111.01 1pku n TYR 108 Ca -0.27 0.00 -0.24 0.00 -0.01 0.00 0.00 57.90 57.38 1pku n TYR 108 Cb 1.05 0.00 -0.08 0.00 -0.02 0.00 0.00 39.34 40.29 1pku n TYR 108 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 1pku s ALA 109 N -0.75 3.26 0.00 -0.72 0.00 -0.10 -4.97 121.76 118.48 1pku s ALA 109 Ca 0.00 -1.89 0.00 0.00 0.00 0.00 0.00 51.96 50.07 1pku s ALA 109 Cb 0.00 -0.51 0.00 0.00 0.00 0.00 0.00 23.12 22.61 1pku s ALA 109 CO 0.00 0.09 0.00 0.28 0.00 0.00 0.00 175.76 176.13 1pku n VAL 110 N -0.99 0.00 -4.22 0.00 0.31 -1.26 -4.80 118.33 107.37 1pku n VAL 110 Ca -0.04 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.06 1pku n VAL 110 Cb 0.62 -0.87 -0.07 0.00 -0.91 0.00 0.00 33.84 32.61 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 -1.89 2.31 0.03 5.55 2.02 -1.26 -4.59 118.70 120.87 1pku s GLU 111 Ca 0.00 -1.50 -0.23 0.00 0.02 0.00 0.00 54.97 53.26 1pku s GLU 111 Cb 0.00 -2.14 -0.16 0.00 0.10 0.00 0.00 34.13 31.92 1pku s GLU 111 CO 0.00 0.24 1.40 0.28 0.02 0.00 0.00 175.26 177.19 1pku h VAL 112 N 1.74 1.30 0.00 2.63 2.07 -1.99 -2.79 116.25 119.21 1pku h VAL 112 Ca -0.44 -0.97 0.00 0.00 0.82 0.00 0.00 66.70 66.11 1pku h VAL 112 Cb 1.25 1.79 0.00 0.00 -1.52 0.00 0.00 31.29 32.81 1pku h VAL 112 CO 0.62 0.27 0.00 0.61 0.02 0.00 0.00 177.57 179.09 1pku n GLY 113 N -0.07 -0.39 2.68 2.17 0.00 -1.26 -2.03 105.19 106.28 1pku n GLY 113 Ca -0.07 -0.02 -0.08 0.00 0.00 0.00 0.00 46.02 45.85 1pku n GLY 113 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1pku n ARG 114 N -1.26 1.29 -0.50 1.61 5.12 -1.08 -4.93 116.66 116.91 1pku n ARG 114 Ca 0.02 -3.32 -0.08 0.00 -1.93 0.00 0.00 57.85 52.54 1pku n ARG 114 Cb 0.03 -1.32 0.09 0.00 -1.16 0.00 0.00 32.46 30.10 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 -0.15 3.27 0.00 0.55 6.94 -0.86 -4.40 115.26 120.62 1pku n ASN 115 Ca 0.10 -2.64 0.00 0.00 -0.02 0.00 0.00 54.58 52.02 1pku n ASN 115 Cb 0.81 -0.63 0.00 0.00 -2.36 0.00 0.00 39.78 37.60 1pku n ASN 115 CO 0.00 0.00 0.00 0.52 -1.03 0.00 0.00 177.26 176.75 1pku n VAL 116 N -0.13 0.00 -3.88 3.53 0.31 -1.26 -4.83 118.33 112.08 1pku n VAL 116 Ca 0.23 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.47 1pku n VAL 116 Cb 0.95 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.80 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 0.13 0.06 2.52 2.07 -1.26 -1.33 121.20 123.39 1pku s ILE 117 Ca 0.00 -1.09 0.07 0.00 -1.41 0.00 0.00 60.65 58.22 1pku s ILE 117 Cb 0.00 -1.11 -0.03 0.00 0.13 0.00 0.00 42.46 41.45 1pku s ILE 117 CO 0.00 -0.60 -0.18 -2.28 -1.91 0.00 0.00 174.94 169.97 1pku s HIS 118 N -3.15 1.58 -0.12 3.50 5.65 0.44 -4.92 115.29 118.27 1pku s HIS 118 Ca -0.00 -0.39 -0.14 0.00 0.25 0.00 0.00 55.06 54.78 1pku s HIS 118 Cb 0.02 -0.92 0.04 0.00 -1.18 0.00 0.00 32.58 30.54 1pku s HIS 118 CO -0.07 0.10 0.38 0.20 -0.65 0.00 0.00 174.74 174.70 1pku s GLY 119 N -1.39 -0.28 0.14 1.59 0.00 -1.26 0.17 107.32 106.29 1pku s GLY 119 Ca 0.05 0.98 -0.34 0.00 0.00 0.00 0.00 44.72 45.41 1pku s GLY 119 CO 0.02 0.81 1.08 1.44 0.00 0.00 0.00 173.10 176.45 1pku n SER 120 N 2.57 0.80 -0.30 1.64 7.64 -0.82 -4.87 113.62 120.27 1pku n SER 120 Ca -0.15 1.14 0.12 0.00 1.01 0.00 0.00 58.87 60.99 1pku n SER 120 Cb 0.57 -1.13 0.15 0.00 -1.01 0.00 0.00 64.21 62.79 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 1.95 1.41 -3.89 6.43 5.68 -1.26 -4.66 116.55 122.21 1pku n ASP 121 Ca 0.16 -1.12 -0.08 0.00 -0.50 0.00 0.00 54.79 53.26 1pku n ASP 121 Cb 0.21 0.39 -0.04 0.00 -1.14 0.00 0.00 41.12 40.55 1pku n ASP 121 CO 0.00 0.00 0.00 -0.94 -1.33 0.00 0.00 177.20 174.93 1pku s SER 122 N -2.59 -0.20 0.22 -1.12 1.04 -1.26 -4.96 113.70 104.82 1pku s SER 122 Ca 0.19 -0.70 0.12 0.00 0.48 0.00 0.00 55.95 56.03 1pku s SER 122 Cb 0.18 0.65 0.02 0.00 0.10 0.00 0.00 66.02 66.97 1pku s SER 122 CO 0.60 -1.22 1.41 -0.37 0.98 0.00 0.00 173.24 174.64 1pku h VAL 123 N 2.13 1.27 0.00 5.02 -1.51 -1.92 -2.40 116.25 118.84 1pku h VAL 123 Ca -0.23 -2.68 -0.02 0.00 -1.23 0.00 0.00 66.70 62.54 1pku h VAL 123 Cb 1.25 2.55 -0.00 0.00 -2.13 0.00 0.00 31.29 32.96 1pku h VAL 123 CO 0.30 0.70 -0.10 0.44 -1.23 0.00 0.00 177.57 177.68 1pku h ASP 124 N 0.00 0.00 1.02 4.19 3.32 -1.97 -2.53 116.42 120.46 1pku h ASP 124 Ca -0.01 0.00 -0.19 0.00 0.02 0.00 0.00 57.03 56.85 1pku h ASP 124 Cb 1.49 0.00 -0.03 0.00 0.22 0.00 0.00 39.33 41.01 1pku h ASP 124 CO 0.09 0.10 -1.02 0.78 -1.72 0.00 0.00 179.24 177.48 1pku h ASN 125 N 0.00 0.00 -0.49 6.45 2.35 -1.96 -2.53 115.58 119.41 1pku h ASN 125 Ca -0.00 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.74 1pku h ASN 125 Cb 0.95 0.00 -0.02 0.00 0.05 0.00 0.00 38.32 39.30 1pku h ASN 125 CO 0.01 0.85 0.27 1.23 -1.65 0.00 0.00 177.43 178.14 1pku h GLY 126 N 3.25 0.72 1.26 2.83 0.00 -1.09 -0.25 103.07 109.80 1pku h GLY 126 Ca -0.06 -0.32 -0.05 0.00 0.00 0.00 0.00 47.33 46.90 1pku h GLY 126 CO 0.10 0.31 0.19 0.50 0.00 0.00 0.00 176.54 177.65 1pku h LYS 127 N 0.65 0.93 -0.34 4.80 1.57 -1.43 0.45 116.57 123.20 1pku h LYS 127 Ca 0.17 -0.18 0.00 0.00 -1.87 0.00 0.00 60.65 58.78 1pku h LYS 127 Cb 0.04 -0.15 -0.02 0.00 0.08 0.00 0.00 32.23 32.19 1pku h LYS 127 CO -0.03 0.80 0.21 0.87 -0.57 0.00 0.00 179.45 180.74 1pku h LYS 128 N 0.90 0.45 -0.09 3.15 1.79 -0.91 -1.57 116.57 120.30 1pku h LYS 128 Ca 0.20 -0.03 -0.04 0.00 -2.18 0.00 0.00 60.65 58.60 1pku h LYS 128 Cb 0.26 -0.10 -0.00 0.00 -1.58 0.00 0.00 32.23 30.81 1pku h LYS 128 CO -0.01 0.31 -0.10 0.93 -1.08 0.00 0.00 179.45 179.51 1pku h GLU 129 N 0.45 0.22 -0.92 3.15 5.08 -0.49 -2.34 114.58 119.73 1pku h GLU 129 Ca 0.12 -0.12 0.10 0.00 -1.00 0.00 0.00 59.36 58.46 1pku h GLU 129 Cb -0.03 0.01 -0.07 0.00 0.50 0.00 0.00 28.75 29.15 1pku h GLU 129 CO -0.03 0.66 0.56 0.82 -1.00 0.00 0.00 179.01 180.03 1pku h ILE 130 N -0.21 0.96 -0.38 3.13 2.04 -0.06 0.30 117.51 123.29 1pku h ILE 130 Ca 0.01 -0.33 -0.02 0.00 1.00 0.00 0.00 64.86 65.53 1pku h ILE 130 Cb 0.62 -0.07 -0.02 0.00 -0.74 0.00 0.00 36.82 36.61 1pku h ILE 130 CO 0.02 0.17 0.15 0.00 0.00 0.00 0.00 178.15 178.50 1pku h ALA 131 N 1.48 0.50 0.31 1.87 0.00 -1.25 0.19 119.26 122.37 1pku h ALA 131 Ca 0.44 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 55.20 1pku h ALA 131 Cb 0.35 -0.15 0.00 0.00 0.00 0.00 0.00 17.79 18.00 1pku h ALA 131 CO -0.23 0.10 -0.15 1.25 0.00 0.00 0.00 179.25 180.21 1pku h LEU 132 N 0.47 -0.36 0.00 0.00 6.46 -0.76 -3.15 115.31 117.98 1pku h LEU 132 Ca 0.13 -0.15 -0.18 0.00 -0.12 0.00 0.00 57.88 57.56 1pku h LEU 132 Cb 0.18 0.09 -0.03 0.00 -0.73 0.00 0.00 40.66 40.18 1pku h LEU 132 CO -0.01 -0.03 -0.96 -0.50 -0.62 0.00 0.00 178.44 176.32 1pku h TRP 133 N -0.71 0.00 -2.15 1.25 4.06 -1.03 -3.39 115.95 113.98 1pku h TRP 133 Ca -0.04 0.00 -0.57 0.00 2.06 0.00 0.00 58.89 60.34 1pku h TRP 133 Cb 0.49 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 28.24 1pku h TRP 133 CO 0.01 0.77 -0.81 1.19 -3.56 0.00 0.00 178.44 176.04 1pku n PHE 134 N -3.21 2.37 0.15 0.49 3.72 0.67 -4.89 117.46 116.76 1pku n PHE 134 Ca -0.02 -3.93 0.00 0.00 -0.05 0.00 0.00 57.45 53.44 1pku n PHE 134 Cb 0.87 -0.47 0.23 0.00 -0.94 0.00 0.00 39.48 39.16 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 3.60 0.00 0.00 -1.08 0.13 -1.67 -2.82 132.00 130.16 1pku h PRO 135 Ca 0.14 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.27 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 0.70 0.54 0.00 -0.85 -0.23 0.00 0.00 178.00 178.16 1pku n GLU 136 N -3.84 0.51 0.00 0.86 0.00 -1.26 -5.00 120.64 111.91 1pku n GLU 136 Ca -0.01 0.04 0.00 0.00 0.00 0.00 0.00 57.16 57.19 1pku n GLU 136 Cb 0.56 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.50 1pku n GLU 136 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.13 177.54 1pku n GLY 137 N 0.65 -3.48 3.46 -1.84 0.00 -1.06 -5.06 105.19 97.86 1pku n GLY 137 Ca 0.14 -2.09 -0.23 0.00 0.00 0.00 0.00 46.02 43.84 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 2.61 0.29 0.99 1.43 -1.26 -4.93 118.68 117.80 1pku s LEU 138 Ca 0.00 -1.08 -0.29 0.00 -1.03 0.00 0.00 54.13 51.73 1pku s LEU 138 Cb 0.00 -0.98 -0.10 0.00 0.03 0.00 0.00 46.19 45.15 1pku s LEU 138 CO 0.00 -0.08 1.10 0.00 0.23 0.00 0.00 176.35 177.61 1pku s ALA 139 N -2.64 3.40 -0.01 4.21 0.00 0.47 -5.04 121.76 122.15 1pku s ALA 139 Ca 0.29 0.90 0.04 0.00 0.00 0.00 0.00 51.96 53.19 1pku s ALA 139 Cb -0.02 -3.33 -0.03 0.00 0.00 0.00 0.00 23.12 19.74 1pku s ALA 139 CO 0.14 -0.17 -0.12 -1.21 0.00 0.00 0.00 175.76 174.40 1pku s GLU 140 N -1.49 2.45 -0.05 0.00 2.02 -1.26 -4.77 118.70 115.61 1pku s GLU 140 Ca 0.45 -0.75 -0.31 0.00 0.02 0.00 0.00 54.97 54.38 1pku s GLU 140 Cb -0.32 -2.40 0.13 0.00 0.10 0.00 0.00 34.13 31.64 1pku s GLU 140 CO 0.41 0.60 1.31 1.67 0.02 0.00 0.00 175.26 179.27 1pku s TRP 141 N -0.87 -0.04 -0.11 1.61 1.48 -1.26 -5.15 118.94 114.60 1pku s TRP 141 Ca 0.14 -0.04 -0.02 0.00 -1.06 0.00 0.00 56.10 55.12 1pku s TRP 141 Cb -0.11 0.54 0.04 0.00 -1.16 0.00 0.00 33.47 32.78 1pku s TRP 141 CO 0.04 -0.22 0.03 -0.98 -4.06 0.00 0.00 176.95 171.76 1pku s ARG 142 N -2.35 0.49 0.53 3.25 1.70 -1.26 -5.13 118.95 116.18 1pku s ARG 142 Ca 0.14 -0.02 -0.22 0.00 -0.47 0.00 0.00 55.73 55.16 1pku s ARG 142 Cb 0.05 -1.30 -0.06 0.00 -0.57 0.00 0.00 34.95 33.07 1pku s ARG 142 CO -0.04 -0.43 1.34 0.45 -1.08 0.00 0.00 175.30 175.54 1pku n SER 143 N 5.15 2.67 0.07 -2.89 2.88 -1.26 -4.89 113.62 115.35 1pku n SER 143 Ca -0.07 1.00 0.13 0.00 -1.33 0.00 0.00 58.87 58.60 1pku n SER 143 Cb 0.49 -1.57 0.43 0.00 -0.75 0.00 0.00 64.21 62.81 1pku n SER 143 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1pku n ASN 144 N -0.80 0.62 -0.69 -3.46 4.13 -1.26 -2.70 115.26 111.11 1pku n ASN 144 Ca 0.10 0.49 0.07 0.00 1.68 0.00 0.00 54.58 56.92 1pku n ASN 144 Cb 0.44 -0.61 0.20 0.00 -1.54 0.00 0.00 39.78 38.27 1pku n ASN 144 CO 0.00 0.00 0.00 0.18 0.28 0.00 0.00 177.26 177.72 1pku n LEU 145 N -2.06 2.00 0.05 3.41 4.77 -1.26 -4.39 117.00 119.51 1pku n LEU 145 Ca 0.06 -0.98 -0.11 0.00 -0.03 0.00 0.00 56.01 54.95 1pku n LEU 145 Cb 0.41 -0.23 -0.04 0.00 -2.33 0.00 0.00 43.42 41.22 1pku n LEU 145 CO 0.30 0.49 0.71 -0.74 -1.33 0.00 0.00 177.39 176.82 1pku h HIS 146 N 2.24 -0.60 0.00 -1.77 2.76 -1.89 -0.22 115.15 115.68 1pku h HIS 146 Ca 0.00 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 1pku h HIS 146 Cb 0.51 0.27 0.00 0.00 1.55 0.00 0.00 27.41 29.74 1pku h HIS 146 CO 0.23 -0.31 0.05 -1.00 -1.30 0.00 0.00 177.93 175.60 1pku h PRO 147 N -0.34 0.00 -0.01 5.26 0.13 -1.84 -1.27 132.00 133.94 1pku h PRO 147 Ca 0.07 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.20 1pku h PRO 147 Cb 0.44 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.57 1pku h PRO 147 CO -0.22 0.00 -0.72 0.91 -0.23 0.00 0.00 178.00 177.73 1pku n TRP 148 N -2.48 0.00 -0.13 1.56 7.02 -0.16 -4.36 117.44 118.89 1pku n TRP 148 Ca -0.02 0.00 -0.20 0.00 -1.02 0.00 0.00 57.50 56.26 1pku n TRP 148 Cb 0.09 -0.03 -0.11 0.00 -2.42 0.00 0.00 31.31 28.83 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 -0.95 1.48 -4.19 -0.99 5.41 -0.55 -5.03 119.36 114.54 1pku n ILE 149 Ca 0.06 -0.53 -0.26 0.00 1.00 0.00 0.00 62.75 63.03 1pku n ILE 149 Cb 0.38 -1.50 -0.07 0.00 -0.71 0.00 0.00 39.64 37.74 1pku n ILE 149 CO 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 176.55 176.24 1pku s TYR 150 N -2.51 2.39 0.00 1.39 1.51 -0.78 -5.12 117.35 114.22 1pku s TYR 150 Ca -0.35 -0.67 0.00 0.00 -1.01 0.00 0.00 57.07 55.04 1pku s TYR 150 Cb 0.10 -1.91 0.00 0.00 -0.11 0.00 0.00 41.96 40.04 1pku s TYR 150 CO 0.57 0.12 0.00 0.39 -1.11 0.00 0.00 175.55 175.52