#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 1.92 -1.59 -0.14 2.81 -1.26 -3.90 117.12 114.96 1pku n MET 4 Ca 0.00 -3.09 -0.40 0.00 -1.81 0.00 0.00 57.70 52.41 1pku n MET 4 Cb 0.00 -1.76 0.03 0.00 -0.71 0.00 0.00 33.22 30.78 1pku n MET 4 CO 0.00 0.00 0.00 -1.91 1.51 0.00 0.00 175.97 175.57 1pku n GLU 5 N -1.06 1.06 -4.18 0.03 2.13 -1.26 -4.69 120.64 112.67 1pku n GLU 5 Ca 0.27 0.39 -0.18 0.00 0.66 0.00 0.00 57.16 58.31 1pku n GLU 5 Cb 0.91 -2.03 -0.12 0.00 0.27 0.00 0.00 31.44 30.48 1pku n GLU 5 CO 0.00 0.00 0.00 -0.65 -0.41 0.00 0.00 177.13 176.07 1pku s GLN 6 N -2.28 0.85 -0.03 5.31 -0.21 -1.26 -1.91 119.66 120.13 1pku s GLN 6 Ca 0.68 -1.02 -0.01 0.00 0.02 0.00 0.00 55.36 55.03 1pku s GLN 6 Cb -0.49 -0.79 0.02 0.00 1.00 0.00 0.00 33.01 32.75 1pku s GLN 6 CO 0.53 0.17 0.06 0.45 -2.12 0.00 0.00 175.29 174.38 1pku s SER 7 N -1.93 -0.03 -0.22 5.90 0.15 -0.74 -4.66 113.70 112.17 1pku s SER 7 Ca 0.00 0.12 -0.27 0.00 0.70 0.00 0.00 55.95 56.50 1pku s SER 7 Cb -0.08 0.07 0.00 0.00 -1.71 0.00 0.00 66.02 64.30 1pku s SER 7 CO 0.02 -0.07 0.95 0.12 1.20 0.00 0.00 173.24 175.46 1pku s PHE 8 N 0.51 3.34 -0.18 3.44 5.36 -1.26 -2.13 117.98 127.07 1pku s PHE 8 Ca -0.04 1.35 -0.00 0.00 -0.96 0.00 0.00 56.93 57.27 1pku s PHE 8 Cb -0.06 -3.17 0.01 0.00 -0.34 0.00 0.00 43.02 39.45 1pku s PHE 8 CO -0.02 -0.43 -0.15 0.42 -1.46 0.00 0.00 175.22 173.59 1pku s ILE 9 N 2.95 2.55 -0.07 3.12 -1.09 -0.35 -1.79 121.20 126.53 1pku s ILE 9 Ca 0.41 -0.79 0.05 0.00 -2.23 0.00 0.00 60.65 58.09 1pku s ILE 9 Cb -0.15 -2.09 -0.00 0.00 -1.58 0.00 0.00 42.46 38.63 1pku s ILE 9 CO 0.07 0.51 -0.22 -0.32 -1.23 0.00 0.00 174.94 173.75 1pku s MET 10 N 1.15 2.42 -0.41 2.79 1.75 0.03 -0.94 119.30 126.10 1pku s MET 10 Ca 0.01 -0.78 -0.18 0.00 -1.25 0.00 0.00 55.69 53.49 1pku s MET 10 Cb -0.14 -1.98 0.02 0.00 2.84 0.00 0.00 34.83 35.57 1pku s MET 10 CO -0.06 0.25 0.52 0.42 -0.65 0.00 0.00 175.02 175.50 1pku s ILE 11 N 0.11 4.99 1.07 10.11 1.01 -0.10 0.46 121.20 138.85 1pku s ILE 11 Ca -0.09 -0.07 -0.13 0.00 0.00 0.00 0.00 60.65 60.36 1pku s ILE 11 Cb -0.15 -4.08 0.23 0.00 0.01 0.00 0.00 42.46 38.48 1pku s ILE 11 CO 0.05 -0.44 1.07 -0.54 0.00 0.00 0.00 174.94 175.08 1pku s LYS 12 N 2.41 -0.15 0.23 2.79 1.02 -0.87 -2.03 119.74 123.13 1pku s LYS 12 Ca 0.17 0.66 -0.11 0.00 0.02 0.00 0.00 55.97 56.72 1pku s LYS 12 Cb -0.16 -1.66 0.33 0.00 -0.52 0.00 0.00 37.83 35.82 1pku s LYS 12 CO 0.15 -3.16 1.63 -1.35 -0.92 0.00 0.00 175.35 171.70 1pku h PRO 13 N -2.21 0.04 0.00 -1.68 0.11 -1.82 0.23 132.00 126.68 1pku h PRO 13 Ca -0.57 -0.00 -0.01 0.00 0.11 0.00 0.00 66.00 65.52 1pku h PRO 13 Cb 1.33 -0.01 -0.00 0.00 0.11 0.00 0.00 31.00 32.43 1pku h PRO 13 CO 0.54 0.03 -0.05 0.38 -0.21 0.00 0.00 178.00 178.69 1pku h ASP 14 N 0.05 0.00 0.29 -2.05 2.03 -1.90 -1.77 116.42 113.06 1pku h ASP 14 Ca 0.36 0.00 -0.16 0.00 -0.73 0.00 0.00 57.03 56.50 1pku h ASP 14 Cb 0.58 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.07 1pku h ASP 14 CO -0.67 0.05 -0.64 1.23 -1.03 0.00 0.00 179.24 178.19 1pku h GLY 15 N 0.65 0.37 0.89 7.15 0.00 -0.72 -2.85 103.07 108.56 1pku h GLY 15 Ca -0.00 -0.47 -0.20 0.00 0.00 0.00 0.00 47.33 46.66 1pku h GLY 15 CO 0.01 0.42 -0.82 -2.08 0.00 0.00 0.00 176.54 174.07 1pku h VAL 16 N 0.24 1.40 0.00 4.60 2.07 -1.13 -2.66 116.25 120.78 1pku h VAL 16 Ca -0.01 -2.27 -0.01 0.00 0.82 0.00 0.00 66.70 65.23 1pku h VAL 16 Cb 1.17 2.73 -0.00 0.00 -1.52 0.00 0.00 31.29 33.67 1pku h VAL 16 CO 0.10 0.67 -0.05 1.56 0.02 0.00 0.00 177.57 179.88 1pku h GLN 17 N -0.04 0.00 -0.64 1.57 1.08 -1.45 -2.46 115.11 113.17 1pku h GLN 17 Ca -0.12 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.08 1pku h GLN 17 Cb 1.55 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.98 1pku h GLN 17 CO 0.16 0.05 0.00 0.54 -0.95 0.00 0.00 178.83 178.62 1pku n ARG 18 N -3.72 3.04 -3.56 1.46 1.74 -1.08 -4.96 116.66 109.58 1pku n ARG 18 Ca -0.03 -2.42 -0.22 0.00 -0.77 0.00 0.00 57.85 54.41 1pku n ARG 18 Cb 0.14 -1.69 0.08 0.00 -1.02 0.00 0.00 32.46 29.97 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 1.23 -0.49 0.02 -0.13 0.00 -0.93 -4.93 105.19 99.96 1pku n GLY 19 Ca 0.22 0.21 0.08 0.00 0.00 0.00 0.00 46.02 46.53 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 -4.75 0.83 -0.25 0.99 4.77 -1.01 -4.70 117.00 112.89 1pku n LEU 20 Ca -0.08 -0.51 -0.11 0.00 -0.03 0.00 0.00 56.01 55.27 1pku n LEU 20 Cb 0.59 0.00 -0.09 0.00 -2.33 0.00 0.00 43.42 41.59 1pku n LEU 20 CO 0.64 0.20 0.49 0.40 -1.33 0.00 0.00 177.39 177.79 1pku h ILE 21 N 0.10 0.00 -0.98 -0.08 2.04 -1.90 -0.64 117.51 116.04 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 0.40 0.00 -0.06 0.00 -0.74 0.00 0.00 36.82 36.43 1pku h ILE 21 CO 0.00 0.00 0.64 1.23 0.00 0.00 0.00 178.15 180.02 1pku h GLY 22 N -0.19 1.42 0.84 5.37 0.00 -1.97 -1.67 103.07 106.88 1pku h GLY 22 Ca 0.10 -0.49 -0.02 0.00 0.00 0.00 0.00 47.33 46.93 1pku h GLY 22 CO -0.69 0.42 -0.32 -0.55 0.00 0.00 0.00 176.54 175.40 1pku h ASP 23 N 1.24 -0.81 0.07 0.19 3.32 -1.48 -0.16 116.42 118.79 1pku h ASP 23 Ca 0.39 0.05 0.02 0.00 0.02 0.00 0.00 57.03 57.51 1pku h ASP 23 Cb -0.00 0.24 -0.03 0.00 0.22 0.00 0.00 39.33 39.76 1pku h ASP 23 CO -0.12 -0.50 -0.18 0.40 -1.72 0.00 0.00 179.24 177.12 1pku h ILE 24 N -0.79 0.58 -0.57 0.35 2.04 -1.01 -2.60 117.51 115.51 1pku h ILE 24 Ca -0.06 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.89 1pku h ILE 24 Cb 0.65 0.58 -0.07 0.00 -0.74 0.00 0.00 36.82 37.24 1pku h ILE 24 CO 0.05 0.00 0.19 0.40 0.00 0.00 0.00 178.15 178.79 1pku h ILE 25 N -0.33 0.77 -0.33 -0.67 2.04 -1.23 -0.03 117.51 117.73 1pku h ILE 25 Ca 0.04 -0.13 0.08 0.00 1.00 0.00 0.00 64.86 65.85 1pku h ILE 25 Cb 0.37 0.38 -0.01 0.00 -0.74 0.00 0.00 36.82 36.81 1pku h ILE 25 CO -0.12 0.07 0.24 0.28 0.00 0.00 0.00 178.15 178.61 1pku h SER 26 N 0.37 0.05 -0.54 1.72 0.02 -0.67 0.72 113.55 115.22 1pku h SER 26 Ca 0.28 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 61.16 1pku h SER 26 Cb 0.34 -0.01 -0.02 0.00 0.14 0.00 0.00 62.40 62.85 1pku h SER 26 CO -0.30 0.03 0.06 0.03 -1.14 0.00 0.00 176.83 175.52 1pku h ARG 27 N 0.06 0.91 0.02 3.45 3.08 -0.64 0.11 114.38 121.37 1pku h ARG 27 Ca 0.16 -0.26 -0.20 0.00 0.07 0.00 0.00 59.98 59.74 1pku h ARG 27 Cb 0.55 -0.10 -0.02 0.00 0.08 0.00 0.00 29.97 30.48 1pku h ARG 27 CO -0.01 0.90 -0.93 0.74 -1.07 0.00 0.00 179.97 179.60 1pku h PHE 28 N 0.80 0.16 0.29 3.04 -1.00 -1.09 -2.83 116.94 116.31 1pku h PHE 28 Ca 0.16 -0.10 -0.01 0.00 2.81 0.00 0.00 57.97 60.83 1pku h PHE 28 Cb 0.45 -0.01 0.00 0.00 3.61 0.00 0.00 35.95 40.00 1pku h PHE 28 CO 0.03 0.97 -0.14 0.93 -1.61 0.00 0.00 178.31 178.49 1pku h GLU 29 N 0.05 -0.38 -0.03 1.51 5.08 -0.72 -2.99 114.58 117.10 1pku h GLU 29 Ca -0.04 0.03 0.01 0.00 -1.00 0.00 0.00 59.36 58.36 1pku h GLU 29 Cb 1.60 0.09 -0.00 0.00 0.50 0.00 0.00 28.75 30.94 1pku h GLU 29 CO 0.13 -0.06 0.03 1.57 -1.00 0.00 0.00 179.01 179.68 1pku h LYS 30 N -0.72 0.00 -0.62 2.33 2.10 -0.87 -2.30 116.57 116.49 1pku h LYS 30 Ca -0.04 0.00 -0.01 0.00 -2.00 0.00 0.00 60.65 58.60 1pku h LYS 30 Cb 0.49 0.00 -0.03 0.00 -0.90 0.00 0.00 32.23 31.79 1pku h LYS 30 CO 0.07 0.00 0.35 -0.22 -2.00 0.00 0.00 179.45 177.65 1pku h LYS 31 N 0.00 0.84 0.00 0.07 1.63 -1.36 -3.46 116.57 114.29 1pku h LYS 31 Ca 0.01 -0.08 0.00 0.00 -0.85 0.00 0.00 60.65 59.73 1pku h LYS 31 Cb 0.07 -0.17 0.00 0.00 -0.60 0.00 0.00 32.23 31.52 1pku h LYS 31 CO -0.00 0.61 0.00 0.41 -3.45 0.00 0.00 179.45 177.02 1pku n GLY 32 N -1.29 1.12 3.78 5.01 0.00 -0.87 -5.11 105.19 107.84 1pku n GLY 32 Ca 0.06 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.74 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 2.71 -0.21 1.61 0.08 -1.17 -5.00 117.98 114.00 1pku s PHE 33 Ca 0.00 1.54 -0.10 0.00 0.12 0.00 0.00 56.93 58.49 1pku s PHE 33 Cb 0.00 -3.17 -0.05 0.00 -0.57 0.00 0.00 43.02 39.23 1pku s PHE 33 CO 0.00 -1.52 0.15 0.71 -0.10 0.00 0.00 175.22 174.46 1pku s TYR 34 N -2.18 3.38 -0.23 0.36 4.12 0.19 -4.66 117.35 118.32 1pku s TYR 34 Ca 0.68 0.31 -0.28 0.00 0.02 0.00 0.00 57.07 57.80 1pku s TYR 34 Cb -0.20 -2.21 0.01 0.00 -1.52 0.00 0.00 41.96 38.03 1pku s TYR 34 CO 0.36 0.21 0.98 -1.17 0.02 0.00 0.00 175.55 175.94 1pku s LEU 35 N 0.62 4.10 -0.01 -1.29 1.98 -1.26 0.48 118.68 123.30 1pku s LEU 35 Ca 0.08 1.29 0.11 0.00 -2.89 0.00 0.00 54.13 52.72 1pku s LEU 35 Cb -0.12 -3.44 -0.15 0.00 0.66 0.00 0.00 46.19 43.13 1pku s LEU 35 CO 0.01 -0.62 0.30 0.54 -1.89 0.00 0.00 176.35 174.69 1pku n ARG 36 N 6.19 1.25 -3.58 1.98 5.12 0.16 -4.94 116.66 122.84 1pku n ARG 36 Ca 0.10 -0.07 -0.17 0.00 -1.93 0.00 0.00 57.85 55.78 1pku n ARG 36 Cb 0.46 -1.19 -0.07 0.00 -1.16 0.00 0.00 32.46 30.51 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 -2.90 -0.51 -0.29 -0.13 0.00 -1.15 -0.93 107.32 101.40 1pku s GLY 37 Ca -0.02 1.33 -0.16 0.00 0.00 0.00 0.00 44.72 45.88 1pku s GLY 37 CO 0.45 1.01 0.96 -0.29 0.00 0.00 0.00 173.10 175.24 1pku s MET 38 N -0.86 0.37 -0.08 2.90 0.00 -1.24 -1.50 119.30 118.88 1pku s MET 38 Ca -0.09 0.70 -0.14 0.00 0.00 0.00 0.00 55.69 56.16 1pku s MET 38 Cb -0.02 0.16 0.03 0.00 0.00 0.00 0.00 34.83 35.01 1pku s MET 38 CO 0.07 -0.09 0.34 -1.59 0.00 0.00 0.00 175.02 173.76 1pku s LYS 39 N 1.59 0.53 -0.26 4.11 -2.85 -0.48 -4.98 119.74 117.39 1pku s LYS 39 Ca -0.08 0.22 -0.12 0.00 -1.00 0.00 0.00 55.97 54.99 1pku s LYS 39 Cb -0.04 0.24 -0.05 0.00 -2.06 0.00 0.00 37.83 35.92 1pku s LYS 39 CO -0.16 -0.11 0.21 0.12 0.10 0.00 0.00 175.35 175.52 1pku s PHE 40 N -0.44 3.26 0.16 1.78 5.36 -1.26 -1.44 117.98 125.40 1pku s PHE 40 Ca -0.06 0.21 -0.12 0.00 -0.96 0.00 0.00 56.93 56.01 1pku s PHE 40 Cb -0.04 -2.38 0.01 0.00 -0.34 0.00 0.00 43.02 40.28 1pku s PHE 40 CO 0.02 -0.09 0.35 0.00 -1.46 0.00 0.00 175.22 174.04 1pku s MET 41 N 1.55 1.17 -0.18 10.12 0.23 -0.38 -4.97 119.30 126.84 1pku s MET 41 Ca 0.09 -1.02 -0.08 0.00 -1.03 0.00 0.00 55.69 53.65 1pku s MET 41 Cb -0.15 0.42 -0.04 0.00 -1.53 0.00 0.00 34.83 33.53 1pku s MET 41 CO 0.09 -0.45 0.09 -0.80 -2.03 0.00 0.00 175.02 171.92 1pku s ASN 42 N -2.91 5.91 -0.18 -1.18 0.01 -1.26 -0.70 114.94 114.62 1pku s ASN 42 Ca 0.12 0.18 -0.23 0.00 -0.71 0.00 0.00 52.86 52.22 1pku s ASN 42 Cb 0.02 -2.00 -0.02 0.00 0.41 0.00 0.00 41.25 39.66 1pku s ASN 42 CO -0.03 0.21 0.71 -0.69 -1.51 0.00 0.00 177.10 175.79 1pku s VAL 43 N 0.18 4.96 0.28 1.60 1.01 -1.26 -5.02 120.40 122.15 1pku s VAL 43 Ca 0.06 1.38 -0.27 0.00 0.00 0.00 0.00 61.98 63.15 1pku s VAL 43 Cb -0.12 -4.03 -0.09 0.00 0.00 0.00 0.00 36.38 32.14 1pku s VAL 43 CO -0.00 0.08 0.92 -1.61 0.00 0.00 0.00 175.10 174.48 1pku s GLU 44 N 1.99 4.64 0.19 2.72 0.41 -1.26 -4.55 118.70 122.84 1pku s GLU 44 Ca 0.33 1.33 -0.20 0.00 -0.41 0.00 0.00 54.97 56.02 1pku s GLU 44 Cb -0.16 -2.98 0.13 0.00 -1.78 0.00 0.00 34.13 29.34 1pku s GLU 44 CO 0.11 0.38 1.59 -0.09 -0.49 0.00 0.00 175.26 176.77 1pku h ARG 45 N 3.56 -0.15 -0.97 1.61 2.43 -1.96 -0.67 114.38 118.23 1pku h ARG 45 Ca -0.46 0.01 0.16 0.00 -0.81 0.00 0.00 59.98 58.88 1pku h ARG 45 Cb 1.20 0.03 -0.09 0.00 -0.42 0.00 0.00 29.97 30.69 1pku h ARG 45 CO 0.66 -0.10 0.61 0.66 -1.51 0.00 0.00 179.97 180.29 1pku h SER 46 N -0.16 0.76 -0.09 -3.80 4.64 -1.99 0.03 113.55 112.93 1pku h SER 46 Ca 0.23 0.06 -0.03 0.00 -0.47 0.00 0.00 61.79 61.58 1pku h SER 46 Cb 0.54 -0.08 -0.00 0.00 -0.31 0.00 0.00 62.40 62.54 1pku h SER 46 CO -0.65 0.35 -0.07 0.15 -0.87 0.00 0.00 176.83 175.73 1pku h PHE 47 N 0.79 0.25 -0.95 4.77 3.57 -1.57 -2.61 116.94 121.20 1pku h PHE 47 Ca 0.51 -0.07 0.14 0.00 3.53 0.00 0.00 57.97 62.08 1pku h PHE 47 Cb 0.76 -0.06 -0.08 0.00 2.79 0.00 0.00 35.95 39.36 1pku h PHE 47 CO -0.00 0.61 0.60 0.00 -2.23 0.00 0.00 178.31 177.29 1pku h ALA 48 N 0.60 1.71 0.00 2.41 0.00 0.03 0.32 119.26 124.34 1pku h ALA 48 Ca 0.02 0.03 -0.07 0.00 0.00 0.00 0.00 54.91 54.88 1pku h ALA 48 Cb 0.56 -0.15 -0.01 0.00 0.00 0.00 0.00 17.79 18.19 1pku h ALA 48 CO 0.02 0.03 -0.33 1.96 0.00 0.00 0.00 179.25 180.92 1pku h GLN 49 N 0.80 0.00 0.06 0.00 4.20 -0.89 -0.02 115.11 119.27 1pku h GLN 49 Ca 0.48 0.00 -0.25 0.00 0.06 0.00 0.00 58.65 58.94 1pku h GLN 49 Cb 0.67 0.00 0.01 0.00 0.30 0.00 0.00 27.48 28.46 1pku h GLN 49 CO -0.25 0.33 -1.08 1.96 -0.67 0.00 0.00 178.83 179.12 1pku h GLN 50 N 0.00 0.40 -0.29 1.46 4.20 -0.14 0.21 115.11 120.96 1pku h GLN 50 Ca -0.00 -0.51 -0.14 0.00 0.06 0.00 0.00 58.65 58.05 1pku h GLN 50 Cb 0.59 0.17 -0.01 0.00 0.30 0.00 0.00 27.48 28.53 1pku h GLN 50 CO 0.04 1.18 -0.40 1.25 -0.67 0.00 0.00 178.83 180.24 1pku h HIS 51 N 0.19 0.81 -0.58 2.96 2.76 -0.13 -3.07 115.15 118.10 1pku h HIS 51 Ca -0.11 -0.24 0.00 0.00 -2.20 0.00 0.00 60.37 57.82 1pku h HIS 51 Cb 1.75 -0.17 0.00 0.00 1.55 0.00 0.00 27.41 30.54 1pku h HIS 51 CO 0.07 0.97 0.00 0.66 -1.30 0.00 0.00 177.93 178.33 1pku n TYR 52 N -4.04 0.76 -0.27 5.26 4.01 -0.07 -4.63 117.16 118.18 1pku n TYR 52 Ca -0.02 -0.38 0.01 0.00 -0.16 0.00 0.00 57.90 57.35 1pku n TYR 52 Cb 0.52 0.00 0.08 0.00 -0.31 0.00 0.00 39.34 39.64 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 4.22 0.45 0.00 -0.72 0.00 -0.84 0.18 119.26 122.55 1pku h ALA 53 Ca 0.00 0.29 0.00 0.00 0.00 0.00 0.00 54.91 55.20 1pku h ALA 53 Cb 0.86 0.64 0.00 0.00 0.00 0.00 0.00 17.79 19.29 1pku h ALA 53 CO 0.00 -0.44 0.02 -0.25 0.00 0.00 0.00 179.25 178.58 1pku n ASP 54 N -5.51 0.00 0.00 0.00 9.92 -1.26 0.87 116.55 120.57 1pku n ASP 54 Ca 0.10 0.07 0.00 0.00 -0.53 0.00 0.00 54.79 54.43 1pku n ASP 54 Cb 0.40 -0.07 0.00 0.00 -0.64 0.00 0.00 41.12 40.81 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 -0.98 0.94 0.00 0.64 4.77 0.61 -4.84 117.00 118.14 1pku n LEU 55 Ca 0.00 -0.94 0.00 0.00 -0.03 0.00 0.00 56.01 55.04 1pku n LEU 55 Cb 0.02 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.11 1pku n LEU 55 CO 0.00 0.23 0.47 -1.54 -1.33 0.00 0.00 177.39 175.22 1pku n SER 56 N -0.17 0.00 -0.55 -1.43 3.41 0.25 0.00 113.62 115.14 1pku n SER 56 Ca 0.00 0.18 0.05 0.00 -0.26 0.00 0.00 58.87 58.84 1pku n SER 56 Cb 0.24 -0.18 0.14 0.00 -0.26 0.00 0.00 64.21 64.15 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 -1.15 2.86 -4.88 4.04 8.00 -1.26 -4.99 116.55 119.16 1pku n ASP 57 Ca 0.00 -2.12 -0.35 0.00 0.71 0.00 0.00 54.79 53.04 1pku n ASP 57 Cb 0.28 -0.23 -0.05 0.00 -0.02 0.00 0.00 41.12 41.10 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 -1.21 3.58 0.55 -1.24 -0.14 0.10 -5.00 119.74 116.39 1pku s LYS 58 Ca 0.21 -0.06 0.30 0.00 -1.36 0.00 0.00 55.97 55.06 1pku s LYS 58 Cb 0.12 -3.10 1.46 0.00 -1.68 0.00 0.00 37.83 34.64 1pku s LYS 58 CO 0.12 0.66 1.91 -1.35 -0.76 0.00 0.00 175.35 175.93 1pku h PRO 59 N 4.12 0.00 -0.22 -1.68 0.11 -1.94 -1.32 132.00 131.06 1pku h PRO 59 Ca -0.51 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.60 1pku h PRO 59 Cb 1.20 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.31 1pku h PRO 59 CO 0.65 0.00 0.00 1.97 -0.21 0.00 0.00 178.00 180.41 1pku n PHE 60 N -4.15 0.28 0.09 0.65 1.16 -1.26 -4.49 117.46 109.73 1pku n PHE 60 Ca 0.15 -0.14 -0.13 0.00 -1.87 0.00 0.00 57.45 55.46 1pku n PHE 60 Cb 0.84 0.00 -0.06 0.00 -1.61 0.00 0.00 39.48 38.65 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 3.46 -1.05 -0.97 2.97 3.57 -1.51 -0.80 116.94 122.61 1pku h PHE 61 Ca 0.00 0.03 0.18 0.00 3.53 0.00 0.00 57.97 61.71 1pku h PHE 61 Cb 0.76 0.46 -0.09 0.00 2.79 0.00 0.00 35.95 39.86 1pku h PHE 61 CO 0.14 -0.47 0.61 -1.35 -2.23 0.00 0.00 178.31 175.01 1pku h PRO 62 N -0.57 0.69 -0.38 6.41 0.11 -1.81 0.06 132.00 136.52 1pku h PRO 62 Ca 0.04 -0.04 -0.11 0.00 0.11 0.00 0.00 66.00 66.00 1pku h PRO 62 Cb 0.63 -0.16 -0.01 0.00 0.11 0.00 0.00 31.00 31.57 1pku h PRO 62 CO -0.26 0.46 -0.20 0.78 -0.21 0.00 0.00 178.00 178.57 1pku h GLY 63 N 0.71 0.87 1.61 -0.55 0.00 -1.71 0.62 103.07 104.62 1pku h GLY 63 Ca 0.52 -0.79 -0.03 0.00 0.00 0.00 0.00 47.33 47.03 1pku h GLY 63 CO -0.29 0.72 0.08 1.41 0.00 0.00 0.00 176.54 178.46 1pku h LEU 64 N 0.60 0.46 0.01 3.11 4.07 0.27 -1.41 115.31 122.42 1pku h LEU 64 Ca 0.08 -0.06 -0.00 0.00 0.08 0.00 0.00 57.88 57.98 1pku h LEU 64 Cb 0.76 -0.12 0.00 0.00 1.08 0.00 0.00 40.66 42.38 1pku h LEU 64 CO 0.06 0.47 -0.01 0.58 -1.08 0.00 0.00 178.44 178.46 1pku h VAL 65 N 0.49 1.54 -0.64 1.22 2.07 -0.84 -3.21 116.25 116.89 1pku h VAL 65 Ca 0.12 -1.77 0.08 0.00 0.82 0.00 0.00 66.70 65.95 1pku h VAL 65 Cb 0.20 2.72 -0.07 0.00 -1.52 0.00 0.00 31.29 32.62 1pku h VAL 65 CO -0.00 0.45 0.30 -0.08 0.02 0.00 0.00 177.57 178.25 1pku h GLU 66 N -0.79 0.51 0.68 1.57 4.57 -0.74 -3.04 114.58 117.34 1pku h GLU 66 Ca -0.00 -0.03 -0.03 0.00 -1.18 0.00 0.00 59.36 58.12 1pku h GLU 66 Cb 0.75 -0.12 -0.00 0.00 -0.16 0.00 0.00 28.75 29.22 1pku h GLU 66 CO 0.00 0.34 -0.44 -0.92 -1.18 0.00 0.00 179.01 176.82 1pku h TYR 67 N 0.53 -1.17 0.00 0.92 5.03 -1.37 -2.48 116.97 118.43 1pku h TYR 67 Ca 0.31 -0.01 0.00 0.00 2.58 0.00 0.00 58.73 61.61 1pku h TYR 67 Cb 0.32 0.42 0.00 0.00 1.55 0.00 0.00 36.73 39.03 1pku h TYR 67 CO -0.12 -0.64 0.16 -0.89 -1.32 0.00 0.00 178.16 175.34 1pku n ILE 68 N -5.17 1.22 0.45 1.81 2.08 -1.18 -0.11 119.36 118.46 1pku n ILE 68 Ca -0.13 0.58 0.11 0.00 0.56 0.00 0.00 62.75 63.87 1pku n ILE 68 Cb 0.44 -1.58 -0.11 0.00 -0.75 0.00 0.00 39.64 37.64 1pku n ILE 68 CO 0.00 0.00 0.00 -0.38 0.56 0.00 0.00 176.55 176.73 1pku n ILE 69 N -1.61 0.05 1.92 1.39 5.41 -0.96 -4.30 119.36 121.27 1pku n ILE 69 Ca -0.00 -0.28 0.01 0.00 1.00 0.00 0.00 62.75 63.48 1pku n ILE 69 Cb 0.17 0.37 0.06 0.00 -0.71 0.00 0.00 39.64 39.53 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 -1.95 0.00 0.00 4.38 3.41 0.84 -4.75 113.62 115.54 1pku n SER 70 Ca -0.00 -1.86 0.00 0.00 -0.26 0.00 0.00 58.87 56.75 1pku n SER 70 Cb 0.46 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.41 1pku n SER 70 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1pku n GLY 71 N 0.49 0.97 3.67 5.00 0.00 -1.26 -5.08 105.19 108.98 1pku n GLY 71 Ca 0.02 -0.33 -0.30 0.00 0.00 0.00 0.00 46.02 45.40 1pku n GLY 71 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1pku s PRO 72 N -2.00 0.95 0.18 1.61 0.04 -1.26 -4.61 135.00 129.91 1pku s PRO 72 Ca 0.00 1.29 -0.00 0.00 0.04 0.00 0.00 61.00 62.33 1pku s PRO 72 Cb 0.00 -1.74 -0.04 0.00 0.04 0.00 0.00 34.50 32.76 1pku s PRO 72 CO 0.00 -2.59 0.08 0.14 0.04 0.00 0.00 177.00 174.67 1pku s VAL 73 N -2.70 0.25 -0.24 -0.36 -7.23 0.12 -3.97 120.40 106.29 1pku s VAL 73 Ca 0.66 -1.97 -0.01 0.00 -1.81 0.00 0.00 61.98 58.85 1pku s VAL 73 Cb -0.22 -2.31 0.02 0.00 0.56 0.00 0.00 36.38 34.44 1pku s VAL 73 CO 0.59 -0.24 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.37 1pku s VAL 74 N -3.96 2.82 -0.18 1.32 1.01 -0.86 -1.25 120.40 119.30 1pku s VAL 74 Ca 0.31 -0.96 -0.09 0.00 0.00 0.00 0.00 61.98 61.25 1pku s VAL 74 Cb 0.07 -2.39 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 1pku s VAL 74 CO 0.07 0.27 0.12 0.00 0.00 0.00 0.00 175.10 175.56 1pku s ALA 75 N 1.34 3.66 0.12 5.51 0.00 -0.52 -0.93 121.76 130.94 1pku s ALA 75 Ca 0.01 -0.69 -0.01 0.00 0.00 0.00 0.00 51.96 51.27 1pku s ALA 75 Cb -0.16 -2.06 -0.04 0.00 0.00 0.00 0.00 23.12 20.86 1pku s ALA 75 CO -0.05 0.27 0.03 -1.64 0.00 0.00 0.00 175.76 174.36 1pku s MET 76 N 0.05 0.87 -0.08 0.00 -1.94 -0.12 -1.38 119.30 116.70 1pku s MET 76 Ca 0.09 -1.40 -0.01 0.00 -1.71 0.00 0.00 55.69 52.66 1pku s MET 76 Cb -0.11 0.17 0.03 0.00 2.01 0.00 0.00 34.83 36.92 1pku s MET 76 CO -0.00 -0.21 -0.04 0.08 -0.01 0.00 0.00 175.02 174.84 1pku s VAL 77 N -3.96 0.67 -0.00 -6.03 1.01 -0.56 -1.21 120.40 110.32 1pku s VAL 77 Ca 0.20 -0.08 0.06 0.00 0.00 0.00 0.00 61.98 62.15 1pku s VAL 77 Cb 0.07 -0.75 -0.03 0.00 0.00 0.00 0.00 36.38 35.68 1pku s VAL 77 CO -0.01 0.30 -0.16 0.26 0.00 0.00 0.00 175.10 175.49 1pku s TRP 78 N 1.70 2.62 0.02 5.22 0.52 -0.90 0.36 118.94 128.47 1pku s TRP 78 Ca 0.02 -0.22 0.08 0.00 0.02 0.00 0.00 56.10 56.01 1pku s TRP 78 Cb -0.13 -1.54 -0.02 0.00 -1.15 0.00 0.00 33.47 30.63 1pku s TRP 78 CO -0.05 0.21 -0.24 -2.00 0.02 0.00 0.00 176.95 174.89 1pku s GLU 79 N -1.10 1.74 0.00 4.98 2.12 0.18 -1.79 118.70 124.83 1pku s GLU 79 Ca 0.13 -0.96 0.00 0.00 0.36 0.00 0.00 54.97 54.50 1pku s GLU 79 Cb -0.11 -1.80 0.00 0.00 0.26 0.00 0.00 34.13 32.48 1pku s GLU 79 CO 0.03 0.48 0.00 0.41 -0.54 0.00 0.00 175.26 175.64 1pku n GLY 80 N 2.08 2.34 3.66 -1.50 0.00 -0.80 -0.64 105.19 110.33 1pku n GLY 80 Ca -0.16 -1.14 -0.42 0.00 0.00 0.00 0.00 46.02 44.30 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 -2.01 4.16 -1.15 1.61 2.20 -1.25 -2.43 119.74 120.86 1pku s LYS 81 Ca 0.00 2.47 -0.07 0.00 -0.36 0.00 0.00 55.97 58.01 1pku s LYS 81 Cb 0.00 -4.04 0.01 0.00 -1.51 0.00 0.00 37.83 32.29 1pku s LYS 81 CO 0.00 -0.90 1.00 -3.47 -0.36 0.00 0.00 175.35 171.62 1pku n ASP 82 N 7.18 -5.26 -0.02 1.43 -0.08 -1.26 -4.88 116.55 113.67 1pku n ASP 82 Ca 0.19 -0.47 -0.12 0.00 -1.51 0.00 0.00 54.79 52.88 1pku n ASP 82 Cb 0.41 -4.41 -0.07 0.00 2.34 0.00 0.00 41.12 39.40 1pku n ASP 82 CO 0.00 0.00 0.00 0.58 0.12 0.00 0.00 177.20 177.90 1pku h VAL 83 N -2.24 1.17 0.00 5.18 2.07 -1.77 -1.32 116.25 119.34 1pku h VAL 83 Ca -0.49 -0.53 0.00 0.00 0.82 0.00 0.00 66.70 66.50 1pku h VAL 83 Cb 1.31 1.35 0.00 0.00 -1.52 0.00 0.00 31.29 32.44 1pku h VAL 83 CO 0.47 0.15 0.00 0.52 0.02 0.00 0.00 177.57 178.74 1pku n VAL 84 N -4.90 0.00 -0.29 2.57 0.31 -1.26 0.09 118.33 114.84 1pku n VAL 84 Ca -0.06 1.44 -0.02 0.00 -0.01 0.00 0.00 64.34 65.69 1pku n VAL 84 Cb 0.13 -2.19 0.15 0.00 -0.91 0.00 0.00 33.84 31.02 1pku n VAL 84 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 1pku h ALA 85 N -1.58 1.30 0.00 3.52 0.00 -1.87 -1.45 119.26 119.18 1pku h ALA 85 Ca 0.00 -0.09 -0.08 0.00 0.00 0.00 0.00 54.91 54.74 1pku h ALA 85 Cb 0.00 -0.35 -0.01 0.00 0.00 0.00 0.00 17.79 17.43 1pku h ALA 85 CO 0.00 0.60 -0.38 1.15 0.00 0.00 0.00 179.25 180.63 1pku h THR 86 N 1.18 0.94 -0.28 0.00 2.02 -1.20 -0.95 112.91 114.62 1pku h THR 86 Ca 0.31 -1.48 -0.08 0.00 0.77 0.00 0.00 66.41 65.93 1pku h THR 86 Cb -0.05 1.88 -0.01 0.00 -1.74 0.00 0.00 68.15 68.23 1pku h THR 86 CO -0.06 0.37 -0.12 1.23 0.37 0.00 0.00 175.52 177.31 1pku h GLY 87 N 1.87 0.63 1.02 2.16 0.00 0.41 0.60 103.07 109.75 1pku h GLY 87 Ca -0.00 -0.56 0.03 0.00 0.00 0.00 0.00 47.33 46.80 1pku h GLY 87 CO 0.05 0.51 0.59 3.21 0.00 0.00 0.00 176.54 180.90 1pku h ARG 88 N 0.32 1.12 0.20 4.80 2.47 -0.87 0.03 114.38 122.44 1pku h ARG 88 Ca 0.06 -0.07 -0.01 0.00 -1.26 0.00 0.00 59.98 58.71 1pku h ARG 88 Cb 0.63 -0.25 0.00 0.00 -1.65 0.00 0.00 29.97 28.70 1pku h ARG 88 CO 0.04 0.74 -0.09 0.00 0.56 0.00 0.00 179.97 181.21 1pku h ARG 89 N 1.15 -0.25 -0.31 0.04 3.08 -0.76 -1.86 114.38 115.47 1pku h ARG 89 Ca 0.35 0.02 0.05 0.00 0.07 0.00 0.00 59.98 60.47 1pku h ARG 89 Cb -0.02 0.06 -0.05 0.00 0.08 0.00 0.00 29.97 30.04 1pku h ARG 89 CO -0.10 0.10 -0.01 0.82 -1.07 0.00 0.00 179.97 179.70 1pku h ILE 90 N -0.65 0.76 0.18 2.04 2.04 -0.65 -2.81 117.51 118.41 1pku h ILE 90 Ca -0.03 -0.03 0.01 0.00 1.00 0.00 0.00 64.86 65.81 1pku h ILE 90 Cb 0.47 0.68 -0.02 0.00 -0.74 0.00 0.00 36.82 37.21 1pku h ILE 90 CO 0.04 0.01 -0.19 0.40 0.00 0.00 0.00 178.15 178.42 1pku h ILE 91 N 0.08 0.59 0.00 -0.67 2.04 -1.04 -0.38 117.51 118.13 1pku h ILE 91 Ca 0.15 0.00 0.00 0.00 1.00 0.00 0.00 64.86 66.01 1pku h ILE 91 Cb 0.20 0.59 0.00 0.00 -0.74 0.00 0.00 36.82 36.87 1pku h ILE 91 CO -0.26 0.00 0.00 0.61 0.00 0.00 0.00 178.15 178.50 1pku n GLY 92 N -1.31 2.03 3.72 5.37 0.00 -0.70 -1.31 105.19 113.00 1pku n GLY 92 Ca -0.08 -2.07 -0.37 0.00 0.00 0.00 0.00 46.02 43.51 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 0.44 1.05 -0.21 4.61 0.00 -1.26 -4.90 120.51 120.23 1pku n ALA 93 Ca 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 53.44 53.41 1pku n ALA 93 Cb 0.00 -2.31 0.06 0.00 0.00 0.00 0.00 19.45 17.19 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 0.46 0.34 -3.29 0.00 2.02 -1.96 -3.36 112.91 107.11 1pku h THR 94 Ca -0.51 0.00 -0.59 0.00 0.77 0.00 0.00 66.41 66.08 1pku h THR 94 Cb 1.34 0.34 -0.08 0.00 -1.74 0.00 0.00 68.15 68.00 1pku h THR 94 CO 0.52 0.00 0.54 -0.13 0.37 0.00 0.00 175.52 176.83 1pku s ARG 95 N -6.20 4.14 0.27 6.66 0.52 -1.26 -4.64 118.95 118.43 1pku s ARG 95 Ca -0.14 0.95 -0.00 0.00 -0.52 0.00 0.00 55.73 56.01 1pku s ARG 95 Cb 0.19 -3.67 0.57 0.00 0.52 0.00 0.00 34.95 32.56 1pku s ARG 95 CO 0.73 -0.61 1.73 -1.35 0.02 0.00 0.00 175.30 175.82 1pku h PRO 96 N 7.78 0.48 -0.01 3.54 0.11 -1.81 0.10 132.00 142.18 1pku h PRO 96 Ca -0.22 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1pku h PRO 96 Cb 1.08 -0.11 0.00 0.00 0.11 0.00 0.00 31.00 32.09 1pku h PRO 96 CO 0.91 0.32 0.00 -2.67 -0.21 0.00 0.00 178.00 176.35 1pku n TRP 97 N -4.97 0.00 -0.01 0.65 2.14 -1.26 -1.89 117.44 112.09 1pku n TRP 97 Ca 0.18 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.75 1pku n TRP 97 Cb 0.50 -0.00 0.00 0.00 -0.81 0.00 0.00 31.31 31.00 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 -0.48 4.72 -2.54 -2.67 1.02 0.30 -5.06 120.64 115.93 1pku n GLU 98 Ca 0.00 -0.02 -0.38 0.00 -0.02 0.00 0.00 57.16 56.74 1pku n GLU 98 Cb 0.00 -0.38 -0.04 0.00 -0.02 0.00 0.00 31.44 31.00 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 -0.68 3.24 0.32 0.62 0.00 -0.79 -4.77 121.76 119.69 1pku s ALA 99 Ca 0.00 0.77 -0.29 0.00 0.00 0.00 0.00 51.96 52.44 1pku s ALA 99 Cb 0.00 -3.29 -0.11 0.00 0.00 0.00 0.00 23.12 19.73 1pku s ALA 99 CO 0.00 -0.15 1.45 0.00 0.00 0.00 0.00 175.76 177.06 1pku s ALA 100 N -1.42 3.60 0.48 0.00 0.00 -1.26 -4.66 121.76 118.49 1pku s ALA 100 Ca 0.51 1.44 -0.24 0.00 0.00 0.00 0.00 51.96 53.66 1pku s ALA 100 Cb -0.26 -3.57 -0.07 0.00 0.00 0.00 0.00 23.12 19.21 1pku s ALA 100 CO 0.33 -0.86 1.38 -2.30 0.00 0.00 0.00 175.76 174.31 1pku n PRO 101 N 1.29 2.01 0.00 0.00 -0.02 -1.26 -1.71 135.00 135.31 1pku n PRO 101 Ca 0.03 0.72 0.00 0.00 -2.02 0.00 0.00 63.50 62.24 1pku n PRO 101 Cb 0.40 -2.57 0.00 0.00 -0.02 0.00 0.00 33.50 31.31 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 0.68 2.62 3.91 -1.23 0.00 -1.26 -5.07 105.19 104.85 1pku n GLY 102 Ca 0.07 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.82 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 -2.47 3.14 0.14 2.61 -4.23 -0.69 -4.94 115.64 109.19 1pku s THR 103 Ca 0.00 0.02 -0.15 0.00 -1.18 0.00 0.00 61.69 60.38 1pku s THR 103 Cb 0.00 -3.31 0.00 0.00 1.34 0.00 0.00 72.50 70.54 1pku s THR 103 CO 0.00 -0.34 1.65 0.40 -0.54 0.00 0.00 174.62 175.79 1pku h ILE 104 N -0.44 1.22 0.00 2.99 2.04 -0.66 -2.34 117.51 120.33 1pku h ILE 104 Ca -0.45 -0.76 -0.11 0.00 1.00 0.00 0.00 64.86 64.54 1pku h ILE 104 Cb 1.28 0.90 -0.02 0.00 -0.74 0.00 0.00 36.82 38.24 1pku h ILE 104 CO 0.62 0.27 -0.52 0.03 0.00 0.00 0.00 178.15 178.54 1pku h ARG 105 N 0.56 0.00 0.00 2.37 3.08 -1.46 0.55 114.38 119.48 1pku h ARG 105 Ca 0.14 0.00 -0.12 0.00 0.07 0.00 0.00 59.98 60.07 1pku h ARG 105 Cb 0.28 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 30.32 1pku h ARG 105 CO -0.00 0.52 -0.57 0.00 -1.07 0.00 0.00 179.97 178.85 1pku h ALA 106 N 1.48 0.97 0.00 0.04 0.00 -1.72 -1.91 119.26 118.11 1pku h ALA 106 Ca -0.01 -0.52 0.00 0.00 0.00 0.00 0.00 54.91 54.38 1pku h ALA 106 Cb 1.00 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.70 1pku h ALA 106 CO 0.07 0.71 -1.81 -0.25 0.00 0.00 0.00 179.25 177.97 1pku n ASP 107 N -3.73 0.55 0.00 0.00 10.43 -0.90 -4.74 116.55 118.16 1pku n ASP 107 Ca -0.01 -0.08 0.00 0.00 2.57 0.00 0.00 54.79 57.27 1pku n ASP 107 Cb 0.60 1.82 0.00 0.00 1.84 0.00 0.00 41.12 45.38 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 -2.12 0.00 -4.20 1.24 0.53 0.17 -5.09 117.16 107.70 1pku n TYR 108 Ca -0.03 0.00 -0.22 0.00 -1.02 0.00 0.00 57.90 56.63 1pku n TYR 108 Cb 0.49 0.00 -0.06 0.00 -1.03 0.00 0.00 39.34 38.75 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 -1.95 3.38 0.00 -0.72 0.00 -0.72 -4.98 121.76 116.77 1pku s ALA 109 Ca 0.00 -1.55 0.00 0.00 0.00 0.00 0.00 51.96 50.41 1pku s ALA 109 Cb 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 23.12 22.09 1pku s ALA 109 CO 0.00 0.25 0.00 1.33 0.00 0.00 0.00 175.76 177.34 1pku n VAL 110 N -1.05 0.00 -4.44 0.00 0.24 -1.26 -4.77 118.33 107.05 1pku n VAL 110 Ca -0.07 0.00 -0.24 0.00 -2.04 0.00 0.00 64.34 61.99 1pku n VAL 110 Cb 0.59 -0.69 -0.11 0.00 -1.47 0.00 0.00 33.84 32.16 1pku n VAL 110 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 1pku s GLU 111 N -1.97 1.58 0.16 7.34 2.02 -1.26 -4.44 118.70 122.12 1pku s GLU 111 Ca 0.00 -1.66 -0.11 0.00 0.02 0.00 0.00 54.97 53.22 1pku s GLU 111 Cb 0.00 -1.72 0.04 0.00 0.10 0.00 0.00 34.13 32.55 1pku s GLU 111 CO 0.00 0.34 1.63 0.28 0.02 0.00 0.00 175.26 177.52 1pku h VAL 112 N 2.64 1.26 0.00 2.63 2.07 -1.97 -2.73 116.25 120.15 1pku h VAL 112 Ca -0.42 -1.06 0.00 0.00 0.82 0.00 0.00 66.70 66.05 1pku h VAL 112 Cb 1.24 0.88 0.00 0.00 -1.52 0.00 0.00 31.29 31.89 1pku h VAL 112 CO 0.56 0.38 0.00 0.61 0.02 0.00 0.00 177.57 179.14 1pku n GLY 113 N -0.45 -0.44 2.57 2.17 0.00 -1.26 -3.01 105.19 104.77 1pku n GLY 113 Ca 0.02 -0.07 -0.12 0.00 0.00 0.00 0.00 46.02 45.84 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 -0.91 0.91 -0.83 1.61 1.74 -1.04 -4.99 116.66 113.16 1pku n ARG 114 Ca 0.09 -2.31 -0.09 0.00 -0.77 0.00 0.00 57.85 54.77 1pku n ARG 114 Cb 0.04 -1.30 0.21 0.00 -1.02 0.00 0.00 32.46 30.39 1pku n ARG 114 CO 0.00 0.00 0.00 0.27 -1.52 0.00 0.00 177.63 176.38 1pku n ASN 115 N 0.80 3.99 0.00 0.55 6.94 -1.15 -4.38 115.26 122.01 1pku n ASN 115 Ca 0.12 -3.01 0.00 0.00 -0.02 0.00 0.00 54.58 51.67 1pku n ASN 115 Cb 0.65 -0.71 0.00 0.00 -2.36 0.00 0.00 39.78 37.36 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 -0.25 0.00 -3.48 3.53 0.31 -1.26 -4.81 118.33 112.36 1pku n VAL 116 Ca 0.36 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.55 1pku n VAL 116 Cb 1.22 0.00 -0.04 0.00 -0.91 0.00 0.00 33.84 34.12 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 0.01 0.14 2.52 2.07 -1.26 -2.06 121.20 122.61 1pku s ILE 117 Ca 0.00 -0.06 0.10 0.00 -1.41 0.00 0.00 60.65 59.28 1pku s ILE 117 Cb 0.00 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.55 1pku s ILE 117 CO 0.00 -0.04 -0.25 -2.28 -1.91 0.00 0.00 174.94 170.47 1pku s HIS 118 N -2.85 2.18 -0.13 3.50 5.65 0.17 -4.91 115.29 118.91 1pku s HIS 118 Ca -0.03 -0.39 -0.08 0.00 0.25 0.00 0.00 55.06 54.81 1pku s HIS 118 Cb -0.01 -1.16 0.05 0.00 -1.18 0.00 0.00 32.58 30.28 1pku s HIS 118 CO -0.05 0.34 0.31 0.20 -0.65 0.00 0.00 174.74 174.89 1pku s GLY 119 N -2.15 -0.22 0.38 1.59 0.00 -1.26 -0.79 107.32 104.87 1pku s GLY 119 Ca 0.14 1.12 -0.23 0.00 0.00 0.00 0.00 44.72 45.74 1pku s GLY 119 CO 0.06 1.25 0.47 1.44 0.00 0.00 0.00 173.10 176.33 1pku n SER 120 N 3.91 -1.22 -0.81 1.64 7.64 -0.74 -4.90 113.62 119.15 1pku n SER 120 Ca -0.22 0.94 0.10 0.00 1.01 0.00 0.00 58.87 60.70 1pku n SER 120 Cb 0.55 -1.05 0.08 0.00 -1.01 0.00 0.00 64.21 62.78 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 1.61 2.68 -3.57 6.43 5.68 -1.26 -4.73 116.55 123.39 1pku n ASP 121 Ca 0.12 -1.84 -0.11 0.00 -0.50 0.00 0.00 54.79 52.46 1pku n ASP 121 Cb 0.37 0.02 -0.05 0.00 -1.14 0.00 0.00 41.12 40.32 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 -1.75 -0.41 0.22 -1.12 1.04 -1.26 -4.95 113.70 105.48 1pku s SER 122 Ca 0.24 0.43 -0.09 0.00 0.48 0.00 0.00 55.95 57.00 1pku s SER 122 Cb 0.17 0.34 0.35 0.00 0.10 0.00 0.00 66.02 66.97 1pku s SER 122 CO 0.27 -0.39 1.67 0.58 0.98 0.00 0.00 173.24 176.35 1pku h VAL 123 N 2.59 0.50 -0.70 5.02 2.07 -1.94 0.24 116.25 124.03 1pku h VAL 123 Ca -0.19 -0.06 -0.06 0.00 0.82 0.00 0.00 66.70 67.21 1pku h VAL 123 Cb 1.16 0.32 -0.03 0.00 -1.52 0.00 0.00 31.29 31.22 1pku h VAL 123 CO 0.32 0.03 0.20 0.44 0.02 0.00 0.00 177.57 178.58 1pku h ASP 124 N 0.16 1.02 0.05 0.57 3.45 -1.97 -0.90 116.42 118.80 1pku h ASP 124 Ca 0.35 -0.19 -0.10 0.00 0.43 0.00 0.00 57.03 57.52 1pku h ASP 124 Cb 0.58 -0.27 -0.01 0.00 -0.56 0.00 0.00 39.33 39.07 1pku h ASP 124 CO -0.52 0.95 -0.31 0.78 -1.57 0.00 0.00 179.24 178.57 1pku h ASN 125 N 1.04 0.40 -0.62 6.45 2.35 -1.49 -1.92 115.58 121.79 1pku h ASN 125 Ca 0.22 -0.15 -0.09 0.00 -0.55 0.00 0.00 56.30 55.74 1pku h ASN 125 Cb 0.31 -0.11 -0.02 0.00 0.05 0.00 0.00 38.32 38.55 1pku h ASN 125 CO -0.01 0.70 0.02 1.23 -1.65 0.00 0.00 177.43 177.73 1pku h GLY 126 N 1.07 1.16 1.02 2.83 0.00 -0.10 0.69 103.07 109.74 1pku h GLY 126 Ca 0.04 -0.83 -0.02 0.00 0.00 0.00 0.00 47.33 46.52 1pku h GLY 126 CO 0.05 0.77 0.41 0.50 0.00 0.00 0.00 176.54 178.27 1pku h LYS 127 N 0.98 1.13 0.69 4.80 1.57 -0.73 0.71 116.57 125.71 1pku h LYS 127 Ca 0.18 -0.15 -0.03 0.00 -1.87 0.00 0.00 60.65 58.77 1pku h LYS 127 Cb 0.53 -0.21 0.01 0.00 0.08 0.00 0.00 32.23 32.64 1pku h LYS 127 CO 0.03 0.86 -0.33 0.87 -0.57 0.00 0.00 179.45 180.31 1pku h LYS 128 N 1.12 -0.89 -0.87 3.15 1.57 -1.01 -2.24 116.57 117.41 1pku h LYS 128 Ca 0.28 0.06 0.22 0.00 -1.87 0.00 0.00 60.65 59.34 1pku h LYS 128 Cb 0.08 0.20 -0.13 0.00 0.08 0.00 0.00 32.23 32.46 1pku h LYS 128 CO -0.04 -0.56 0.30 0.93 -0.57 0.00 0.00 179.45 179.51 1pku h GLU 129 N -1.14 0.29 -0.54 3.15 5.08 -0.65 0.16 114.58 120.95 1pku h GLU 129 Ca -0.09 -0.02 -0.05 0.00 -1.00 0.00 0.00 59.36 58.20 1pku h GLU 129 Cb 0.74 -0.07 -0.02 0.00 0.50 0.00 0.00 28.75 29.90 1pku h GLU 129 CO 0.15 0.19 0.14 0.82 -1.00 0.00 0.00 179.01 179.32 1pku h ILE 130 N 0.30 1.24 0.00 3.13 2.04 -0.82 -2.06 117.51 121.34 1pku h ILE 130 Ca 0.54 -0.84 -0.04 0.00 1.00 0.00 0.00 64.86 65.52 1pku h ILE 130 Cb 1.04 0.76 -0.01 0.00 -0.74 0.00 0.00 36.82 37.88 1pku h ILE 130 CO -0.58 0.31 -0.17 0.00 0.00 0.00 0.00 178.15 177.71 1pku h ALA 131 N 1.02 1.16 0.17 1.87 0.00 -0.12 -0.17 119.26 123.18 1pku h ALA 131 Ca 0.17 -0.16 -0.23 0.00 0.00 0.00 0.00 54.91 54.70 1pku h ALA 131 Cb 0.32 -0.03 0.02 0.00 0.00 0.00 0.00 17.79 18.10 1pku h ALA 131 CO -0.00 0.21 -1.02 1.25 0.00 0.00 0.00 179.25 179.70 1pku h LEU 132 N 0.00 0.55 0.00 0.00 6.46 -0.76 -3.30 115.31 118.25 1pku h LEU 132 Ca -0.00 -0.94 0.00 0.00 -0.12 0.00 0.00 57.88 56.82 1pku h LEU 132 Cb 0.52 -0.18 0.00 0.00 -0.73 0.00 0.00 40.66 40.27 1pku h LEU 132 CO 0.02 1.49 -1.47 0.79 -0.62 0.00 0.00 178.44 178.65 1pku n TRP 133 N -4.01 0.51 -2.81 1.25 7.02 -0.81 -4.48 117.44 114.10 1pku n TRP 133 Ca -0.15 0.15 -0.22 0.00 -1.02 0.00 0.00 57.50 56.25 1pku n TRP 133 Cb 0.90 -0.74 -0.01 0.00 -2.42 0.00 0.00 31.31 29.04 1pku n TRP 133 CO 0.00 0.00 0.00 1.19 -2.02 0.00 0.00 177.69 176.86 1pku n PHE 134 N -2.47 2.57 0.14 -5.99 3.72 -0.08 -4.83 117.46 110.52 1pku n PHE 134 Ca -0.02 -3.50 0.03 0.00 -0.05 0.00 0.00 57.45 53.91 1pku n PHE 134 Cb 0.56 -0.34 0.43 0.00 -0.94 0.00 0.00 39.48 39.18 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 2.88 0.20 0.00 -1.08 0.13 -1.72 -2.14 132.00 130.27 1pku h PRO 135 Ca 0.13 -0.04 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1pku h PRO 135 Cb 0.83 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 31.93 1pku h PRO 135 CO 0.71 0.32 0.00 -0.85 -0.23 0.00 0.00 178.00 177.94 1pku n GLU 136 N -4.32 0.39 0.00 0.86 0.00 -1.26 -4.96 120.64 111.35 1pku n GLU 136 Ca -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.15 1pku n GLU 136 Cb 0.23 -1.45 0.00 0.00 0.00 0.00 0.00 31.44 30.22 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 -0.21 0.02 3.65 -1.84 0.00 -0.81 -5.05 105.19 100.95 1pku n GLY 137 Ca 0.08 -1.93 -0.26 0.00 0.00 0.00 0.00 46.02 43.91 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 -0.78 2.95 0.25 0.99 1.43 -1.26 -4.93 118.68 117.32 1pku s LEU 138 Ca 0.00 -1.21 -0.27 0.00 -1.03 0.00 0.00 54.13 51.62 1pku s LEU 138 Cb 0.00 -1.13 -0.09 0.00 0.03 0.00 0.00 46.19 45.00 1pku s LEU 138 CO 0.00 -0.42 0.89 0.00 0.23 0.00 0.00 176.35 177.05 1pku s ALA 139 N -2.64 3.33 -0.17 4.21 0.00 -0.11 -5.06 121.76 121.32 1pku s ALA 139 Ca 0.36 0.49 -0.03 0.00 0.00 0.00 0.00 51.96 52.78 1pku s ALA 139 Cb 0.06 -3.11 -0.02 0.00 0.00 0.00 0.00 23.12 20.05 1pku s ALA 139 CO 0.19 0.23 -0.05 -1.21 0.00 0.00 0.00 175.76 174.93 1pku s GLU 140 N -1.52 3.55 0.03 0.00 2.02 -1.26 -4.82 118.70 116.70 1pku s GLU 140 Ca 0.43 -0.57 -0.27 0.00 0.02 0.00 0.00 54.97 54.58 1pku s GLU 140 Cb -0.22 -2.92 0.09 0.00 0.10 0.00 0.00 34.13 31.18 1pku s GLU 140 CO 0.27 0.10 0.78 1.67 0.02 0.00 0.00 175.26 178.10 1pku s TRP 141 N 0.71 -0.45 -0.15 1.61 1.48 -1.26 -5.15 118.94 115.73 1pku s TRP 141 Ca -0.02 0.40 0.02 0.00 -1.06 0.00 0.00 56.10 55.43 1pku s TRP 141 Cb -0.15 0.52 0.01 0.00 -1.16 0.00 0.00 33.47 32.70 1pku s TRP 141 CO 0.02 -0.64 -0.20 1.03 -4.06 0.00 0.00 176.95 173.11 1pku s ARG 142 N -2.93 3.07 0.15 3.25 0.52 -1.26 -5.11 118.95 116.65 1pku s ARG 142 Ca 0.01 -0.82 -0.30 0.00 -0.52 0.00 0.00 55.73 54.10 1pku s ARG 142 Cb -0.01 -2.52 -0.07 0.00 0.52 0.00 0.00 34.95 32.87 1pku s ARG 142 CO -0.07 -0.04 1.14 0.45 0.02 0.00 0.00 175.30 176.80 1pku s SER 143 N 0.91 7.18 0.40 0.23 0.15 -1.26 -4.92 113.70 116.39 1pku s SER 143 Ca -0.04 2.11 0.16 0.00 0.70 0.00 0.00 55.95 58.87 1pku s SER 143 Cb -0.15 -2.60 0.86 0.00 -1.71 0.00 0.00 66.02 62.42 1pku s SER 143 CO -0.03 -0.31 1.87 0.78 1.20 0.00 0.00 173.24 176.75 1pku h ASN 144 N 5.52 0.00 -0.00 5.45 4.21 -2.05 -1.53 115.58 127.18 1pku h ASN 144 Ca -0.44 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.07 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 0.75 0.31 0.00 0.18 -1.29 0.00 0.00 177.43 177.38 1pku n LEU 145 N -4.00 0.03 -0.16 1.61 4.77 -1.26 -4.27 117.00 113.71 1pku n LEU 145 Ca -0.02 -0.01 -0.07 0.00 -0.03 0.00 0.00 56.01 55.88 1pku n LEU 145 Cb 0.37 -0.00 -0.02 0.00 -2.33 0.00 0.00 43.42 41.44 1pku n LEU 145 CO 0.37 0.00 0.61 -0.74 -1.33 0.00 0.00 177.39 176.31 1pku h HIS 146 N 0.04 -1.05 0.00 -1.77 2.76 -1.66 0.21 115.15 113.68 1pku h HIS 146 Ca 0.00 0.07 0.00 0.00 -2.20 0.00 0.00 60.37 58.24 1pku h HIS 146 Cb 0.01 0.53 0.00 0.00 1.55 0.00 0.00 27.41 29.50 1pku h HIS 146 CO 0.00 -0.40 0.00 -0.35 -1.30 0.00 0.00 177.93 175.88 1pku n PRO 147 N -5.42 0.01 0.00 5.26 -0.04 -1.26 -1.10 135.00 132.45 1pku n PRO 147 Ca 0.02 0.42 0.09 0.00 -0.04 0.00 0.00 63.50 63.99 1pku n PRO 147 Cb 0.35 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.36 1pku n PRO 147 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1pku n TRP 148 N -1.45 0.00 -0.00 0.54 7.02 0.72 -4.39 117.44 119.88 1pku n TRP 148 Ca 0.01 0.00 0.00 0.00 -1.02 0.00 0.00 57.50 56.49 1pku n TRP 148 Cb 0.02 0.00 -0.01 0.00 -2.42 0.00 0.00 31.31 28.90 1pku n TRP 148 CO 0.00 0.00 0.00 0.44 -2.02 0.00 0.00 177.69 176.11 1pku n ILE 149 N 0.68 0.04 -4.22 -0.99 -5.35 -0.45 -5.07 119.36 103.99 1pku n ILE 149 Ca 0.10 -0.04 -0.12 0.00 -0.27 0.00 0.00 62.75 62.42 1pku n ILE 149 Cb 0.45 -0.14 -0.02 0.00 -1.74 0.00 0.00 39.64 38.18 1pku n ILE 149 CO 0.00 0.00 0.00 -1.22 -1.76 0.00 0.00 176.55 173.57 1pku n TYR 150 N -1.76 0.28 -0.62 4.28 4.02 -0.26 -5.12 117.16 117.98 1pku n TYR 150 Ca -0.01 -0.90 0.00 0.00 -0.01 0.00 0.00 57.90 56.98 1pku n TYR 150 Cb 0.25 -0.13 0.00 0.00 -0.02 0.00 0.00 39.34 39.44 1pku n TYR 150 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 176.86 173.94