#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pku s MET 4 N 0.00 3.78 0.18 2.89 -1.94 -1.26 -4.32 119.30 118.64 1pku s MET 4 Ca 0.00 -1.84 -0.03 0.00 -1.71 0.00 0.00 55.69 52.11 1pku s MET 4 Cb 0.00 -5.17 0.04 0.00 2.01 0.00 0.00 34.83 31.71 1pku s MET 4 CO 0.00 -1.96 0.23 -0.85 -0.01 0.00 0.00 175.02 172.43 1pku n GLU 5 N 7.23 -0.47 -3.88 2.03 0.28 -1.23 -4.69 120.64 119.92 1pku n GLU 5 Ca 0.33 -0.36 -0.12 0.00 -0.16 0.00 0.00 57.16 56.86 1pku n GLU 5 Cb 0.48 -0.25 -0.14 0.00 1.43 0.00 0.00 31.44 32.96 1pku n GLU 5 CO 0.00 0.00 0.00 -0.65 -0.16 0.00 0.00 177.13 176.32 1pku s GLN 6 N -3.50 0.05 0.03 3.44 -0.21 -1.26 -2.11 119.66 116.09 1pku s GLN 6 Ca 0.13 -0.05 0.06 0.00 0.02 0.00 0.00 55.36 55.52 1pku s GLN 6 Cb -0.01 0.02 -0.02 0.00 1.00 0.00 0.00 33.01 34.00 1pku s GLN 6 CO 0.09 -0.01 -0.17 0.45 -2.12 0.00 0.00 175.29 173.54 1pku s SER 7 N -0.16 1.98 -0.23 5.90 0.15 0.19 -4.75 113.70 116.77 1pku s SER 7 Ca -0.02 -0.45 -0.21 0.00 0.70 0.00 0.00 55.95 55.98 1pku s SER 7 Cb -0.01 -0.16 -0.02 0.00 -1.71 0.00 0.00 66.02 64.12 1pku s SER 7 CO -0.00 0.11 0.64 0.12 1.20 0.00 0.00 173.24 175.31 1pku s PHE 8 N -0.74 3.32 -0.10 3.44 5.36 -1.26 -1.08 117.98 126.92 1pku s PHE 8 Ca 0.04 0.88 0.04 0.00 -0.96 0.00 0.00 56.93 56.93 1pku s PHE 8 Cb -0.08 -2.83 0.00 0.00 -0.34 0.00 0.00 43.02 39.77 1pku s PHE 8 CO 0.01 -0.27 -0.24 0.42 -1.46 0.00 0.00 175.22 173.68 1pku s ILE 9 N 2.28 2.05 -0.03 3.12 -1.09 0.89 -1.77 121.20 126.65 1pku s ILE 9 Ca 0.28 -1.02 0.03 0.00 -2.23 0.00 0.00 60.65 57.71 1pku s ILE 9 Cb -0.16 -1.78 0.00 0.00 -1.58 0.00 0.00 42.46 38.95 1pku s ILE 9 CO 0.09 0.56 -0.13 -0.32 -1.23 0.00 0.00 174.94 173.91 1pku s MET 10 N 0.34 1.35 -0.42 2.79 -2.45 0.04 -0.69 119.30 120.26 1pku s MET 10 Ca -0.19 -0.44 -0.19 0.00 -1.25 0.00 0.00 55.69 53.62 1pku s MET 10 Cb -0.18 -1.20 0.02 0.00 1.25 0.00 0.00 34.83 34.72 1pku s MET 10 CO 0.09 0.17 0.55 0.42 1.05 0.00 0.00 175.02 177.29 1pku s ILE 11 N 0.15 4.95 0.87 10.11 1.01 -0.64 0.40 121.20 138.05 1pku s ILE 11 Ca -0.04 -0.05 -0.11 0.00 0.00 0.00 0.00 60.65 60.45 1pku s ILE 11 Cb -0.10 -4.11 0.12 0.00 0.01 0.00 0.00 42.46 38.38 1pku s ILE 11 CO 0.01 -0.49 1.16 -0.54 0.00 0.00 0.00 174.94 175.08 1pku s LYS 12 N 2.50 1.27 0.36 2.79 -0.14 0.76 -2.06 119.74 125.21 1pku s LYS 12 Ca 0.18 1.59 0.18 0.00 -1.36 0.00 0.00 55.97 56.56 1pku s LYS 12 Cb -0.15 -1.75 1.21 0.00 -1.68 0.00 0.00 37.83 35.45 1pku s LYS 12 CO 0.16 -2.45 1.63 -1.35 -0.76 0.00 0.00 175.35 172.58 1pku h PRO 13 N -1.55 0.19 -0.02 -1.68 0.11 -1.80 0.24 132.00 127.48 1pku h PRO 13 Ca -0.44 -0.01 -0.15 0.00 0.11 0.00 0.00 66.00 65.51 1pku h PRO 13 Cb 1.27 -0.04 -0.02 0.00 0.11 0.00 0.00 31.00 32.32 1pku h PRO 13 CO 0.43 0.13 -0.66 0.38 -0.21 0.00 0.00 178.00 178.07 1pku h ASP 14 N 0.20 0.12 -0.04 -2.05 2.03 -1.88 -2.63 116.42 112.17 1pku h ASP 14 Ca 0.78 -0.08 -0.05 0.00 -0.73 0.00 0.00 57.03 56.96 1pku h ASP 14 Cb 1.95 -0.04 -0.01 0.00 -0.83 0.00 0.00 39.33 40.40 1pku h ASP 14 CO -0.64 0.75 -0.09 1.23 -1.03 0.00 0.00 179.24 179.46 1pku h GLY 15 N 1.77 0.31 0.41 7.15 0.00 -0.67 -2.34 103.07 109.69 1pku h GLY 15 Ca -0.01 -0.18 -0.01 0.00 0.00 0.00 0.00 47.33 47.13 1pku h GLY 15 CO 0.09 0.17 -0.09 -2.08 0.00 0.00 0.00 176.54 174.64 1pku h VAL 16 N 0.28 0.85 -0.65 4.60 2.07 -1.29 -2.38 116.25 119.72 1pku h VAL 16 Ca 0.06 -1.05 0.17 0.00 0.82 0.00 0.00 66.70 66.70 1pku h VAL 16 Cb 0.34 1.39 -0.03 0.00 -1.52 0.00 0.00 31.29 31.46 1pku h VAL 16 CO 0.02 0.21 0.46 1.56 0.02 0.00 0.00 177.57 179.83 1pku h GLN 17 N -0.83 0.12 -0.34 1.57 1.08 -1.39 -1.39 115.11 113.94 1pku h GLN 17 Ca -0.02 -0.01 0.00 0.00 -1.45 0.00 0.00 58.65 57.17 1pku h GLN 17 Cb 0.52 -0.03 0.00 0.00 -0.05 0.00 0.00 27.48 27.92 1pku h GLN 17 CO 0.04 0.08 0.00 0.54 -0.95 0.00 0.00 178.83 178.54 1pku n ARG 18 N -4.40 1.79 -3.55 1.46 1.74 -0.89 -4.95 116.66 107.87 1pku n ARG 18 Ca 0.12 -1.23 -0.20 0.00 -0.77 0.00 0.00 57.85 55.77 1pku n ARG 18 Cb 0.63 -1.27 0.07 0.00 -1.02 0.00 0.00 32.46 30.87 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 1.05 -0.38 0.31 -0.13 0.00 -0.53 -4.93 105.19 100.58 1pku n GLY 19 Ca 0.12 0.14 0.04 0.00 0.00 0.00 0.00 46.02 46.31 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 -4.34 1.70 0.08 0.99 4.77 -0.90 -4.76 117.00 114.55 1pku n LEU 20 Ca -0.22 -1.09 -0.13 0.00 -0.03 0.00 0.00 56.01 54.54 1pku n LEU 20 Cb 0.65 -0.01 -0.06 0.00 -2.33 0.00 0.00 43.42 41.66 1pku n LEU 20 CO 0.64 0.36 0.63 0.40 -1.33 0.00 0.00 177.39 178.09 1pku h ILE 21 N 1.44 0.27 -0.31 -0.08 2.04 -1.89 -1.23 117.51 117.74 1pku h ILE 21 Ca 0.00 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.87 1pku h ILE 21 Cb 0.34 0.27 -0.02 0.00 -0.74 0.00 0.00 36.82 36.67 1pku h ILE 21 CO 0.00 0.00 0.18 1.23 0.00 0.00 0.00 178.15 179.56 1pku h GLY 22 N -0.53 0.43 2.00 5.37 0.00 -1.97 -1.88 103.07 106.50 1pku h GLY 22 Ca 0.05 -0.14 -0.00 0.00 0.00 0.00 0.00 47.33 47.23 1pku h GLY 22 CO -0.25 0.12 -0.02 -0.55 0.00 0.00 0.00 176.54 175.84 1pku h ASP 23 N 0.37 0.00 0.33 0.19 3.32 -1.80 -1.24 116.42 117.59 1pku h ASP 23 Ca 0.12 0.00 -0.33 0.00 0.02 0.00 0.00 57.03 56.85 1pku h ASP 23 Cb -0.00 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.54 1pku h ASP 23 CO -0.06 0.02 -1.68 0.40 -1.72 0.00 0.00 179.24 176.21 1pku h ILE 24 N 0.00 0.98 -0.29 0.35 2.04 -0.65 -3.27 117.51 116.67 1pku h ILE 24 Ca -0.00 -2.64 -0.12 0.00 1.00 0.00 0.00 64.86 63.11 1pku h ILE 24 Cb 0.11 2.69 -0.01 0.00 -0.74 0.00 0.00 36.82 38.87 1pku h ILE 24 CO 0.00 0.81 -0.30 0.40 0.00 0.00 0.00 178.15 179.07 1pku h ILE 25 N 0.07 1.28 -0.43 -0.67 2.04 -0.82 -3.04 117.51 115.95 1pku h ILE 25 Ca -0.30 -1.41 0.03 0.00 1.00 0.00 0.00 64.86 64.18 1pku h ILE 25 Cb 2.04 1.38 -0.04 0.00 -0.74 0.00 0.00 36.82 39.47 1pku h ILE 25 CO 0.15 0.45 0.22 0.28 0.00 0.00 0.00 178.15 179.25 1pku h SER 26 N 0.52 0.32 -0.89 1.72 0.02 -1.36 0.14 113.55 114.01 1pku h SER 26 Ca 0.06 0.02 0.11 0.00 -0.84 0.00 0.00 61.79 61.15 1pku h SER 26 Cb 0.78 -0.04 -0.08 0.00 0.14 0.00 0.00 62.40 63.21 1pku h SER 26 CO 0.06 0.23 0.52 0.03 -1.14 0.00 0.00 176.83 176.53 1pku h ARG 27 N 0.44 0.81 0.07 3.45 3.08 -1.57 0.17 114.38 120.82 1pku h ARG 27 Ca 0.19 -0.05 -0.24 0.00 0.07 0.00 0.00 59.98 59.94 1pku h ARG 27 Cb 0.09 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 29.96 1pku h ARG 27 CO -0.13 0.54 -1.10 0.74 -1.07 0.00 0.00 179.97 178.95 1pku h PHE 28 N 0.83 0.44 -0.15 3.04 -1.00 -1.36 -2.15 116.94 116.58 1pku h PHE 28 Ca 0.44 -0.29 -0.02 0.00 2.81 0.00 0.00 57.97 60.92 1pku h PHE 28 Cb 0.45 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 39.98 1pku h PHE 28 CO -0.05 1.17 0.02 0.93 -1.61 0.00 0.00 178.31 178.78 1pku h GLU 29 N 0.10 0.25 0.00 1.51 5.08 -0.20 -2.97 114.58 118.36 1pku h GLU 29 Ca -0.10 -0.07 -0.07 0.00 -1.00 0.00 0.00 59.36 58.13 1pku h GLU 29 Cb 1.79 -0.03 -0.01 0.00 0.50 0.00 0.00 28.75 31.00 1pku h GLU 29 CO 0.18 0.44 -0.32 0.87 -1.00 0.00 0.00 179.01 179.18 1pku h LYS 30 N 0.03 0.00 0.00 2.33 1.57 -1.06 -2.60 116.57 116.84 1pku h LYS 30 Ca 0.05 0.00 -0.01 0.00 -1.87 0.00 0.00 60.65 58.82 1pku h LYS 30 Cb 0.31 0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.62 1pku h LYS 30 CO 0.00 0.32 -0.04 -0.22 -0.57 0.00 0.00 179.45 178.94 1pku h LYS 31 N 0.00 0.00 0.00 3.15 1.63 -1.23 -3.46 116.57 116.66 1pku h LYS 31 Ca -0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1pku h LYS 31 Cb 0.66 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.29 1pku h LYS 31 CO 0.04 0.04 0.00 0.41 -3.45 0.00 0.00 179.45 176.49 1pku n GLY 32 N -1.37 0.84 3.79 5.01 0.00 -0.98 -5.10 105.19 107.37 1pku n GLY 32 Ca -0.03 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.64 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 3.10 -0.00 1.61 0.08 -1.16 -5.00 117.98 114.61 1pku s PHE 33 Ca 0.00 1.60 -0.16 0.00 0.12 0.00 0.00 56.93 58.49 1pku s PHE 33 Cb 0.00 -3.12 -0.06 0.00 -0.57 0.00 0.00 43.02 39.27 1pku s PHE 33 CO 0.00 -0.81 0.44 0.71 -0.10 0.00 0.00 175.22 175.45 1pku s TYR 34 N -1.80 3.72 -0.19 0.36 4.12 0.54 -4.62 117.35 119.47 1pku s TYR 34 Ca 0.63 1.02 -0.22 0.00 0.02 0.00 0.00 57.07 58.52 1pku s TYR 34 Cb -0.20 -2.35 -0.02 0.00 -1.52 0.00 0.00 41.96 37.87 1pku s TYR 34 CO 0.25 0.58 0.69 -1.17 0.02 0.00 0.00 175.55 175.92 1pku s LEU 35 N -0.88 4.15 -0.03 -1.29 1.98 -1.26 -0.21 118.68 121.13 1pku s LEU 35 Ca 0.25 0.93 0.10 0.00 -2.89 0.00 0.00 54.13 52.51 1pku s LEU 35 Cb -0.17 -2.99 -0.14 0.00 0.66 0.00 0.00 46.19 43.54 1pku s LEU 35 CO 0.14 -0.32 0.17 -1.14 -1.89 0.00 0.00 176.35 173.31 1pku n ARG 36 N 5.16 0.81 -3.57 1.98 3.00 -0.41 -4.95 116.66 118.68 1pku n ARG 36 Ca 0.00 -0.07 -0.16 0.00 -0.00 0.00 0.00 57.85 57.63 1pku n ARG 36 Cb 0.49 -1.23 -0.06 0.00 0.00 0.00 0.00 32.46 31.65 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 -3.37 -0.53 -0.28 5.14 0.00 -1.04 -1.46 107.32 105.78 1pku s GLY 37 Ca -0.04 1.69 -0.20 0.00 0.00 0.00 0.00 44.72 46.17 1pku s GLY 37 CO 0.40 1.31 0.85 -0.29 0.00 0.00 0.00 173.10 175.37 1pku s MET 38 N -0.50 0.61 -0.20 2.90 0.00 -1.25 -1.04 119.30 119.82 1pku s MET 38 Ca -0.06 0.89 -0.21 0.00 0.00 0.00 0.00 55.69 56.31 1pku s MET 38 Cb -0.02 0.21 0.06 0.00 0.00 0.00 0.00 34.83 35.07 1pku s MET 38 CO 0.05 -0.10 0.59 -1.59 0.00 0.00 0.00 175.02 173.97 1pku s LYS 39 N 0.96 0.73 -0.27 4.11 -2.85 -0.03 -4.98 119.74 117.40 1pku s LYS 39 Ca -0.04 0.72 -0.14 0.00 -1.00 0.00 0.00 55.97 55.51 1pku s LYS 39 Cb -0.05 0.35 -0.04 0.00 -2.06 0.00 0.00 37.83 36.03 1pku s LYS 39 CO -0.11 -0.11 0.33 0.12 0.10 0.00 0.00 175.35 175.68 1pku s PHE 40 N 0.09 3.24 0.23 1.78 5.36 -1.26 -0.77 117.98 126.65 1pku s PHE 40 Ca -0.02 0.34 -0.12 0.00 -0.96 0.00 0.00 56.93 56.17 1pku s PHE 40 Cb -0.04 -2.52 -0.00 0.00 -0.34 0.00 0.00 43.02 40.12 1pku s PHE 40 CO 0.02 -0.21 0.43 0.00 -1.46 0.00 0.00 175.22 174.01 1pku s MET 41 N 1.98 1.45 -0.17 10.12 0.23 -0.81 -4.98 119.30 127.12 1pku s MET 41 Ca 0.13 -1.21 -0.06 0.00 -1.03 0.00 0.00 55.69 53.52 1pku s MET 41 Cb -0.16 0.45 -0.03 0.00 -1.53 0.00 0.00 34.83 33.56 1pku s MET 41 CO 0.10 -0.59 0.01 -0.80 -2.03 0.00 0.00 175.02 171.72 1pku s ASN 42 N -3.00 5.22 0.38 -1.18 0.01 -1.26 -0.18 114.94 114.94 1pku s ASN 42 Ca 0.21 -0.02 -0.15 0.00 -0.71 0.00 0.00 52.86 52.19 1pku s ASN 42 Cb 0.00 -1.87 -0.08 0.00 0.41 0.00 0.00 41.25 39.70 1pku s ASN 42 CO 0.06 0.17 0.81 -0.69 -1.51 0.00 0.00 177.10 175.94 1pku s VAL 43 N 0.36 4.64 -0.09 1.60 1.01 -1.26 -5.01 120.40 121.66 1pku s VAL 43 Ca -0.00 0.98 -0.06 0.00 0.00 0.00 0.00 61.98 62.90 1pku s VAL 43 Cb -0.13 -3.65 -0.04 0.00 0.00 0.00 0.00 36.38 32.56 1pku s VAL 43 CO 0.02 -0.35 0.13 -0.70 0.00 0.00 0.00 175.10 174.19 1pku s GLU 44 N -3.37 3.39 0.02 2.72 -6.30 -1.26 -4.68 118.70 109.23 1pku s GLU 44 Ca 0.55 -0.20 -0.05 0.00 -2.50 0.00 0.00 54.97 52.78 1pku s GLU 44 Cb -0.10 -3.13 -0.01 0.00 0.00 0.00 0.00 34.13 30.89 1pku s GLU 44 CO 0.22 0.75 1.08 -0.09 0.02 0.00 0.00 175.26 177.24 1pku h ARG 45 N 4.77 -0.02 -0.22 4.30 2.43 -1.94 0.18 114.38 123.87 1pku h ARG 45 Ca -0.53 0.00 0.06 0.00 -0.81 0.00 0.00 59.98 58.70 1pku h ARG 45 Cb 1.22 0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.76 1pku h ARG 45 CO 0.60 -0.01 0.37 0.66 -1.51 0.00 0.00 179.97 180.07 1pku h SER 46 N -0.02 0.00 0.01 -3.80 4.64 -1.99 0.08 113.55 112.47 1pku h SER 46 Ca 0.02 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 61.34 1pku h SER 46 Cb 0.07 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.16 1pku h SER 46 CO -0.12 0.00 -0.00 0.15 -0.87 0.00 0.00 176.83 175.98 1pku h PHE 47 N 0.00 -0.01 -0.93 4.77 3.57 -1.46 -3.04 116.94 119.85 1pku h PHE 47 Ca 0.11 -0.00 0.12 0.00 3.53 0.00 0.00 57.97 61.72 1pku h PHE 47 Cb 0.84 0.00 -0.08 0.00 2.79 0.00 0.00 35.95 39.50 1pku h PHE 47 CO 0.00 0.80 0.56 0.00 -2.23 0.00 0.00 178.31 177.44 1pku h ALA 48 N 0.05 1.39 -0.79 2.41 0.00 0.10 0.29 119.26 122.71 1pku h ALA 48 Ca -0.00 0.03 0.00 0.00 0.00 0.00 0.00 54.91 54.95 1pku h ALA 48 Cb 0.82 -0.16 -0.04 0.00 0.00 0.00 0.00 17.79 18.41 1pku h ALA 48 CO 0.00 0.14 0.50 1.96 0.00 0.00 0.00 179.25 181.85 1pku h GLN 49 N 0.88 1.05 -0.08 0.00 4.20 -1.12 -2.00 115.11 118.04 1pku h GLN 49 Ca 0.47 -0.08 -0.15 0.00 0.06 0.00 0.00 58.65 58.95 1pku h GLN 49 Cb 0.48 -0.23 -0.01 0.00 0.30 0.00 0.00 27.48 28.02 1pku h GLN 49 CO -0.28 0.71 -0.63 0.37 -0.67 0.00 0.00 178.83 178.34 1pku h GLN 50 N 1.08 0.29 -0.32 1.46 5.75 -0.86 -1.10 115.11 121.40 1pku h GLN 50 Ca 0.29 -0.21 -0.07 0.00 -0.15 0.00 0.00 58.65 58.50 1pku h GLN 50 Cb -0.09 0.03 -0.02 0.00 1.07 0.00 0.00 27.48 28.48 1pku h GLN 50 CO -0.06 0.83 -0.10 1.25 -2.65 0.00 0.00 178.83 178.09 1pku h HIS 51 N 0.22 0.59 -0.65 3.99 2.76 -0.57 -2.04 115.15 119.45 1pku h HIS 51 Ca -0.01 -0.09 0.00 0.00 -2.20 0.00 0.00 60.37 58.07 1pku h HIS 51 Cb 1.15 -0.16 0.00 0.00 1.55 0.00 0.00 27.41 29.95 1pku h HIS 51 CO 0.03 0.64 0.00 0.66 -1.30 0.00 0.00 177.93 177.96 1pku n TYR 52 N -4.20 1.11 -0.24 5.26 4.01 -0.82 -4.67 117.16 117.61 1pku n TYR 52 Ca 0.01 -0.50 0.10 0.00 -0.16 0.00 0.00 57.90 57.35 1pku n TYR 52 Cb 0.32 -0.10 0.20 0.00 -0.31 0.00 0.00 39.34 39.45 1pku n TYR 52 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1pku n ALA 53 N 1.29 0.34 0.31 -0.72 0.00 -0.43 0.89 120.51 122.19 1pku n ALA 53 Ca 0.23 0.75 0.19 0.00 0.00 0.00 0.00 53.44 54.61 1pku n ALA 53 Cb 0.68 -0.54 0.90 0.00 0.00 0.00 0.00 19.45 20.49 1pku n ALA 53 CO 0.00 0.00 0.00 -0.44 0.00 0.00 0.00 177.50 177.06 1pku h ASP 54 N 0.00 0.00 -0.04 0.00 3.32 -1.84 -2.54 116.42 115.31 1pku h ASP 54 Ca 0.42 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.47 1pku h ASP 54 Cb 0.84 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.39 1pku h ASP 54 CO -0.66 0.00 0.00 0.18 -1.72 0.00 0.00 179.24 177.04 1pku n LEU 55 N -3.02 2.78 -0.16 1.55 4.77 0.26 -4.62 117.00 118.56 1pku n LEU 55 Ca -0.01 -1.02 0.28 0.00 -0.03 0.00 0.00 56.01 55.23 1pku n LEU 55 Cb 0.20 -0.01 0.72 0.00 -2.33 0.00 0.00 43.42 42.00 1pku n LEU 55 CO 0.23 0.48 1.25 0.77 -1.33 0.00 0.00 177.39 178.79 1pku h SER 56 N 4.15 0.01 1.12 -1.43 4.64 -1.27 0.31 113.55 121.08 1pku h SER 56 Ca 0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 1pku h SER 56 Cb 0.88 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.97 1pku h SER 56 CO 0.00 0.00 -0.01 0.47 -0.87 0.00 0.00 176.83 176.43 1pku n ASP 57 N -4.28 0.22 -4.82 4.97 9.92 -1.26 -4.85 116.55 116.45 1pku n ASP 57 Ca 0.18 0.51 -0.33 0.00 -0.53 0.00 0.00 54.79 54.62 1pku n ASP 57 Cb 0.92 -0.57 -0.01 0.00 -0.64 0.00 0.00 41.12 40.83 1pku n ASP 57 CO 0.00 0.00 0.00 -0.54 0.13 0.00 0.00 177.20 176.79 1pku s LYS 58 N -3.03 3.54 0.25 -1.24 -0.14 0.11 -4.99 119.74 114.24 1pku s LYS 58 Ca 0.13 1.12 0.03 0.00 -1.36 0.00 0.00 55.97 55.89 1pku s LYS 58 Cb 0.17 -2.07 0.31 0.00 -1.68 0.00 0.00 37.83 34.57 1pku s LYS 58 CO 0.55 -0.62 1.63 -1.35 -0.76 0.00 0.00 175.35 174.79 1pku h PRO 59 N 0.62 0.39 -0.07 -1.68 0.11 -1.89 -3.04 132.00 126.44 1pku h PRO 59 Ca -0.47 -0.20 0.00 0.00 0.11 0.00 0.00 66.00 65.44 1pku h PRO 59 Cb 1.21 0.01 0.00 0.00 0.11 0.00 0.00 31.00 32.32 1pku h PRO 59 CO 0.59 0.76 0.00 1.97 -0.21 0.00 0.00 178.00 181.10 1pku n PHE 60 N -4.00 0.09 -0.08 0.65 1.16 -1.26 -4.27 117.46 109.75 1pku n PHE 60 Ca -0.02 -0.05 -0.06 0.00 -1.87 0.00 0.00 57.45 55.45 1pku n PHE 60 Cb 0.52 0.00 -0.00 0.00 -1.61 0.00 0.00 39.48 38.38 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 0.77 -0.33 -0.25 2.97 3.57 -1.77 -0.91 116.94 120.99 1pku h PHE 61 Ca 0.00 0.03 0.03 0.00 3.53 0.00 0.00 57.97 61.56 1pku h PHE 61 Cb 0.17 0.20 -0.03 0.00 2.79 0.00 0.00 35.95 39.08 1pku h PHE 61 CO 0.05 -0.21 0.08 -1.35 -2.23 0.00 0.00 178.31 174.64 1pku h PRO 62 N -0.09 0.18 -0.47 6.41 0.11 -1.85 -1.43 132.00 134.87 1pku h PRO 62 Ca 0.16 -0.01 0.09 0.00 0.11 0.00 0.00 66.00 66.35 1pku h PRO 62 Cb 0.33 -0.04 -0.08 0.00 0.11 0.00 0.00 31.00 31.32 1pku h PRO 62 CO -0.37 0.12 -0.02 0.78 -0.21 0.00 0.00 178.00 178.30 1pku h GLY 63 N 0.19 0.46 0.56 -0.55 0.00 -1.74 0.31 103.07 102.29 1pku h GLY 63 Ca 0.11 0.07 0.09 0.00 0.00 0.00 0.00 47.33 47.60 1pku h GLY 63 CO -0.13 -0.14 0.44 1.41 0.00 0.00 0.00 176.54 178.13 1pku h LEU 64 N 0.09 0.64 -0.26 3.11 4.07 -0.49 -1.69 115.31 120.78 1pku h LEU 64 Ca 0.23 0.04 -0.15 0.00 0.08 0.00 0.00 57.88 58.08 1pku h LEU 64 Cb 0.35 -0.08 -0.00 0.00 1.08 0.00 0.00 40.66 42.01 1pku h LEU 64 CO -0.40 0.38 -0.43 0.58 -1.08 0.00 0.00 178.44 177.48 1pku h VAL 65 N 0.77 1.30 0.00 1.22 2.07 0.00 -3.03 116.25 118.58 1pku h VAL 65 Ca 0.37 -1.63 -0.02 0.00 0.82 0.00 0.00 66.70 66.24 1pku h VAL 65 Cb 0.32 1.69 -0.00 0.00 -1.52 0.00 0.00 31.29 31.77 1pku h VAL 65 CO -0.23 0.52 -0.11 -0.33 0.02 0.00 0.00 177.57 177.44 1pku h GLU 66 N 0.50 0.00 0.19 1.57 5.08 -0.05 -3.04 114.58 118.82 1pku h GLU 66 Ca 0.02 0.00 -0.25 0.00 -1.00 0.00 0.00 59.36 58.14 1pku h GLU 66 Cb 1.03 0.00 0.03 0.00 0.50 0.00 0.00 28.75 30.31 1pku h GLU 66 CO 0.10 0.11 -1.08 -0.92 -1.00 0.00 0.00 179.01 176.22 1pku h TYR 67 N 0.00 0.72 -0.00 4.33 5.03 -1.20 -3.17 116.97 122.68 1pku h TYR 67 Ca -0.00 -0.53 0.00 0.00 2.58 0.00 0.00 58.73 60.78 1pku h TYR 67 Cb 0.34 -0.03 0.00 0.00 1.55 0.00 0.00 36.73 38.59 1pku h TYR 67 CO 0.00 1.41 -0.07 0.44 -1.32 0.00 0.00 178.16 178.63 1pku n ILE 68 N -3.97 0.00 0.82 1.81 -5.35 -1.22 -2.74 119.36 108.71 1pku n ILE 68 Ca -0.15 -0.01 0.12 0.00 -0.27 0.00 0.00 62.75 62.44 1pku n ILE 68 Cb 0.93 -0.37 0.27 0.00 -1.74 0.00 0.00 39.64 38.73 1pku n ILE 68 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1pku n ILE 69 N -1.39 0.16 0.73 7.28 3.06 -1.15 -4.05 119.36 124.01 1pku n ILE 69 Ca 0.09 -0.12 0.12 0.00 -2.50 0.00 0.00 62.75 60.34 1pku n ILE 69 Cb 0.31 -0.01 0.14 0.00 0.54 0.00 0.00 39.64 40.61 1pku n ILE 69 CO 0.00 0.00 0.00 -1.54 -2.50 0.00 0.00 176.55 172.51 1pku n SER 70 N -1.77 3.13 -3.58 9.51 3.41 -1.11 -4.74 113.62 118.47 1pku n SER 70 Ca 0.05 -1.98 -0.16 0.00 -0.26 0.00 0.00 58.87 56.52 1pku n SER 70 Cb 0.38 -0.09 -0.07 0.00 -0.26 0.00 0.00 64.21 64.18 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 -1.78 -0.55 0.68 5.00 0.00 -1.26 -5.11 107.32 104.31 1pku s GLY 71 Ca 0.31 1.73 -0.17 0.00 0.00 0.00 0.00 44.72 46.59 1pku s GLY 71 CO 0.30 1.39 1.25 -1.05 0.00 0.00 0.00 173.10 174.99 1pku n PRO 72 N 1.87 0.88 -4.61 2.90 -0.02 -1.26 -4.55 135.00 130.21 1pku n PRO 72 Ca -0.16 0.36 -0.28 0.00 -2.02 0.00 0.00 63.50 61.40 1pku n PRO 72 Cb 0.56 -2.48 -0.09 0.00 -0.02 0.00 0.00 33.50 31.47 1pku n PRO 72 CO 0.00 0.00 0.00 0.14 1.98 0.00 0.00 175.50 177.62 1pku s VAL 73 N -1.56 1.17 -0.29 -1.45 -7.23 0.75 -4.05 120.40 107.74 1pku s VAL 73 Ca 0.80 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.99 1pku s VAL 73 Cb -0.36 -2.48 0.08 0.00 0.56 0.00 0.00 36.38 34.18 1pku s VAL 73 CO 0.43 0.00 0.01 -0.69 -0.31 0.00 0.00 175.10 174.54 1pku s VAL 74 N -3.01 1.73 -0.05 1.32 1.01 -0.88 -1.91 120.40 118.60 1pku s VAL 74 Ca 0.22 -1.69 -0.26 0.00 0.00 0.00 0.00 61.98 60.25 1pku s VAL 74 Cb 0.05 -2.13 -0.03 0.00 0.00 0.00 0.00 36.38 34.26 1pku s VAL 74 CO 0.11 -0.38 0.81 0.00 0.00 0.00 0.00 175.10 175.64 1pku s ALA 75 N 1.24 3.29 0.02 5.51 0.00 0.05 -1.62 121.76 130.25 1pku s ALA 75 Ca 0.03 0.26 -0.05 0.00 0.00 0.00 0.00 51.96 52.20 1pku s ALA 75 Cb -0.19 -3.11 -0.01 0.00 0.00 0.00 0.00 23.12 19.81 1pku s ALA 75 CO -0.10 -0.20 0.09 -1.64 0.00 0.00 0.00 175.76 173.91 1pku s MET 76 N 1.00 0.52 -0.13 0.00 -1.94 0.14 -0.85 119.30 118.03 1pku s MET 76 Ca 0.43 -0.63 0.01 0.00 -1.71 0.00 0.00 55.69 53.78 1pku s MET 76 Cb -0.19 0.20 0.02 0.00 2.01 0.00 0.00 34.83 36.88 1pku s MET 76 CO 0.21 -0.12 -0.14 0.08 -0.01 0.00 0.00 175.02 175.04 1pku s VAL 77 N -2.08 1.47 0.05 -6.03 1.01 -0.21 -0.07 120.40 114.55 1pku s VAL 77 Ca -0.09 -0.60 0.06 0.00 0.00 0.00 0.00 61.98 61.35 1pku s VAL 77 Cb -0.04 -1.38 -0.04 0.00 0.00 0.00 0.00 36.38 34.92 1pku s VAL 77 CO -0.02 0.44 -0.10 0.26 0.00 0.00 0.00 175.10 175.68 1pku s TRP 78 N 1.30 2.76 -0.04 5.22 0.52 -0.24 -1.29 118.94 127.17 1pku s TRP 78 Ca 0.00 -0.13 0.05 0.00 0.02 0.00 0.00 56.10 56.04 1pku s TRP 78 Cb -0.14 -1.51 -0.01 0.00 -1.15 0.00 0.00 33.47 30.67 1pku s TRP 78 CO -0.07 0.37 -0.18 -2.00 0.02 0.00 0.00 176.95 175.10 1pku s GLU 79 N -1.75 1.80 0.00 4.98 2.12 0.70 -0.64 118.70 125.91 1pku s GLU 79 Ca 0.18 -0.64 0.00 0.00 0.36 0.00 0.00 54.97 54.88 1pku s GLU 79 Cb -0.11 -1.58 0.00 0.00 0.26 0.00 0.00 34.13 32.70 1pku s GLU 79 CO 0.10 0.28 0.00 0.41 -0.54 0.00 0.00 175.26 175.50 1pku n GLY 80 N 3.06 2.12 3.68 -1.50 0.00 -0.90 -0.34 105.19 111.30 1pku n GLY 80 Ca -0.18 -0.87 -0.43 0.00 0.00 0.00 0.00 46.02 44.54 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 -0.69 2.71 -1.73 1.61 4.81 -1.26 -2.03 118.16 121.58 1pku n LYS 81 Ca 0.00 0.99 -0.13 0.00 -0.87 0.00 0.00 58.31 58.30 1pku n LYS 81 Cb 0.00 -2.90 -0.04 0.00 0.02 0.00 0.00 35.03 32.12 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 6.38 -4.40 0.10 3.14 4.64 -1.26 -4.94 116.55 120.20 1pku n ASP 82 Ca 0.19 0.19 -0.14 0.00 -1.38 0.00 0.00 54.79 53.65 1pku n ASP 82 Cb 0.37 -3.27 -0.09 0.00 -1.04 0.00 0.00 41.12 37.09 1pku n ASP 82 CO 0.00 0.00 0.00 -0.37 -0.82 0.00 0.00 177.20 176.01 1pku h VAL 83 N 0.00 0.00 -0.89 5.18 -1.51 -1.74 0.21 116.25 117.51 1pku h VAL 83 Ca -0.29 0.00 0.12 0.00 -1.23 0.00 0.00 66.70 65.30 1pku h VAL 83 Cb 1.01 0.00 -0.14 0.00 -2.13 0.00 0.00 31.29 30.04 1pku h VAL 83 CO 0.39 0.00 -0.45 0.58 -1.23 0.00 0.00 177.57 176.85 1pku h VAL 84 N -0.66 0.03 -0.06 7.19 2.07 -1.86 1.14 116.25 124.09 1pku h VAL 84 Ca -0.01 0.00 -0.06 0.00 0.82 0.00 0.00 66.70 67.45 1pku h VAL 84 Cb 0.66 0.03 0.00 0.00 -1.52 0.00 0.00 31.29 30.46 1pku h VAL 84 CO -0.26 0.00 -0.20 0.00 0.02 0.00 0.00 177.57 177.14 1pku h ALA 85 N 0.94 0.11 -0.73 1.67 0.00 -1.84 -2.60 119.26 116.81 1pku h ALA 85 Ca 0.25 -0.39 0.02 0.00 0.00 0.00 0.00 54.91 54.80 1pku h ALA 85 Cb 0.54 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.27 1pku h ALA 85 CO -0.90 0.07 0.47 1.15 0.00 0.00 0.00 179.25 180.04 1pku h THR 86 N -0.27 1.14 -0.97 0.00 2.02 -0.03 -0.05 112.91 114.75 1pku h THR 86 Ca -0.01 -0.32 0.11 0.00 0.77 0.00 0.00 66.41 66.96 1pku h THR 86 Cb 0.82 0.12 -0.08 0.00 -1.74 0.00 0.00 68.15 67.27 1pku h THR 86 CO 0.04 0.17 0.62 1.23 0.37 0.00 0.00 175.52 177.95 1pku h GLY 87 N 0.94 1.52 0.89 2.16 0.00 0.13 0.24 103.07 108.95 1pku h GLY 87 Ca 0.28 -0.41 -0.01 0.00 0.00 0.00 0.00 47.33 47.20 1pku h GLY 87 CO -0.09 0.18 0.08 3.21 0.00 0.00 0.00 176.54 179.92 1pku h ARG 88 N 0.97 0.27 -0.96 4.80 2.47 -0.65 -1.54 114.38 119.73 1pku h ARG 88 Ca 0.47 -0.05 0.01 0.00 -1.26 0.00 0.00 59.98 59.16 1pku h ARG 88 Cb 0.46 -0.05 -0.05 0.00 -1.65 0.00 0.00 29.97 28.69 1pku h ARG 88 CO -0.23 0.33 0.63 0.00 0.56 0.00 0.00 179.97 181.26 1pku h ARG 89 N 0.15 1.25 -0.46 0.04 3.08 0.30 -0.02 114.38 118.73 1pku h ARG 89 Ca 0.06 -0.08 -0.09 0.00 0.07 0.00 0.00 59.98 59.95 1pku h ARG 89 Cb 0.16 -0.28 -0.02 0.00 0.08 0.00 0.00 29.97 29.91 1pku h ARG 89 CO -0.01 0.83 -0.06 0.82 -1.07 0.00 0.00 179.97 180.49 1pku h ILE 90 N 1.29 1.27 -0.24 2.04 2.04 -0.49 -3.17 117.51 120.24 1pku h ILE 90 Ca 0.36 -1.14 -0.06 0.00 1.00 0.00 0.00 64.86 65.01 1pku h ILE 90 Cb -0.13 1.08 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 1pku h ILE 90 CO -0.08 0.39 -0.10 0.40 0.00 0.00 0.00 178.15 178.76 1pku h ILE 91 N 0.68 1.30 0.00 -0.67 2.04 -0.99 -0.82 117.51 119.05 1pku h ILE 91 Ca 0.12 -1.16 0.00 0.00 1.00 0.00 0.00 64.86 64.82 1pku h ILE 91 Cb 0.58 1.54 0.00 0.00 -0.74 0.00 0.00 36.82 38.20 1pku h ILE 91 CO 0.03 0.36 0.00 0.61 0.00 0.00 0.00 178.15 179.15 1pku n GLY 92 N -0.06 0.40 3.66 5.37 0.00 -0.04 -1.55 105.19 112.97 1pku n GLY 92 Ca -0.04 -2.01 -0.37 0.00 0.00 0.00 0.00 46.02 43.60 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 0.92 0.59 -0.33 4.61 0.00 -1.26 -4.90 120.51 120.14 1pku n ALA 93 Ca 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 53.44 53.44 1pku n ALA 93 Cb 0.00 -2.20 0.15 0.00 0.00 0.00 0.00 19.45 17.39 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 0.45 1.08 -3.41 0.00 2.02 -1.96 -3.36 112.91 107.73 1pku h THR 94 Ca -0.50 -0.36 -0.67 0.00 0.77 0.00 0.00 66.41 65.65 1pku h THR 94 Cb 1.35 -0.08 -0.17 0.00 -1.74 0.00 0.00 68.15 67.52 1pku h THR 94 CO 0.51 0.19 0.09 -0.13 0.37 0.00 0.00 175.52 176.56 1pku s ARG 95 N -6.06 3.20 0.33 6.66 0.52 -1.26 -4.65 118.95 117.69 1pku s ARG 95 Ca -0.13 -0.62 0.10 0.00 -0.52 0.00 0.00 55.73 54.57 1pku s ARG 95 Cb 0.19 -4.02 1.00 0.00 0.52 0.00 0.00 34.95 32.63 1pku s ARG 95 CO 0.80 -1.12 1.61 -1.35 0.02 0.00 0.00 175.30 175.26 1pku h PRO 96 N 8.95 0.13 -0.03 3.54 0.11 -1.83 0.64 132.00 143.51 1pku h PRO 96 Ca -0.26 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.84 1pku h PRO 96 Cb 1.09 -0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1pku h PRO 96 CO 0.93 0.08 0.00 -2.67 -0.21 0.00 0.00 178.00 176.13 1pku n TRP 97 N -5.25 0.00 0.00 0.65 2.14 -1.26 -1.96 117.44 111.75 1pku n TRP 97 Ca 0.29 0.00 0.00 0.00 2.07 0.00 0.00 57.50 59.86 1pku n TRP 97 Cb 0.95 -0.00 0.00 0.00 -0.81 0.00 0.00 31.31 31.45 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 2.98 -2.05 -2.67 1.02 0.22 -5.05 120.64 114.62 1pku n GLU 98 Ca 0.00 0.00 -0.38 0.00 -0.02 0.00 0.00 57.16 56.76 1pku n GLU 98 Cb 0.01 -0.70 0.01 0.00 -0.02 0.00 0.00 31.44 30.74 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 -1.30 2.88 0.02 0.62 0.00 -0.83 -4.77 121.76 118.39 1pku s ALA 99 Ca 0.00 1.10 -0.30 0.00 0.00 0.00 0.00 51.96 52.76 1pku s ALA 99 Cb 0.00 -3.46 -0.04 0.00 0.00 0.00 0.00 23.12 19.62 1pku s ALA 99 CO 0.00 -0.98 1.07 0.00 0.00 0.00 0.00 175.76 175.85 1pku s ALA 100 N -1.45 3.26 0.30 0.00 0.00 -1.26 -4.76 121.76 117.84 1pku s ALA 100 Ca 0.68 0.66 -0.29 0.00 0.00 0.00 0.00 51.96 53.01 1pku s ALA 100 Cb -0.34 -3.39 -0.13 0.00 0.00 0.00 0.00 23.12 19.27 1pku s ALA 100 CO 0.40 -0.32 1.17 -2.30 0.00 0.00 0.00 175.76 174.70 1pku n PRO 101 N 3.95 1.71 0.00 0.00 -0.02 -1.26 -1.76 135.00 137.62 1pku n PRO 101 Ca 0.07 0.60 0.00 0.00 -2.02 0.00 0.00 63.50 62.16 1pku n PRO 101 Cb 0.49 -2.09 0.00 0.00 -0.02 0.00 0.00 33.50 31.88 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 1.19 1.32 3.94 -1.23 0.00 -1.26 -5.08 105.19 104.07 1pku n GLY 102 Ca 0.08 0.00 -0.21 0.00 0.00 0.00 0.00 46.02 45.89 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 -2.14 4.96 0.14 2.61 -4.23 -0.72 -5.01 115.64 111.24 1pku s THR 103 Ca 0.00 -1.08 -0.19 0.00 -1.18 0.00 0.00 61.69 59.24 1pku s THR 103 Cb 0.00 -3.72 0.02 0.00 1.34 0.00 0.00 72.50 70.14 1pku s THR 103 CO 0.00 -0.32 1.69 0.40 -0.54 0.00 0.00 174.62 175.85 1pku h ILE 104 N 1.21 0.72 0.00 2.99 2.04 -1.19 -2.48 117.51 120.81 1pku h ILE 104 Ca -0.51 0.00 -0.03 0.00 1.00 0.00 0.00 64.86 65.32 1pku h ILE 104 Cb 1.23 0.72 -0.00 0.00 -0.74 0.00 0.00 36.82 38.03 1pku h ILE 104 CO 0.60 0.00 -0.16 0.03 0.00 0.00 0.00 178.15 178.62 1pku h ARG 105 N -0.01 0.00 -0.00 2.37 3.08 -1.54 0.96 114.38 119.24 1pku h ARG 105 Ca 0.13 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.18 1pku h ARG 105 Cb 0.21 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.26 1pku h ARG 105 CO -0.28 0.16 -0.39 0.00 -1.07 0.00 0.00 179.97 178.39 1pku n ALA 106 N -2.20 3.32 -0.02 0.04 0.00 -1.04 -2.60 120.51 118.02 1pku n ALA 106 Ca -0.00 -0.36 -0.02 0.00 0.00 0.00 0.00 53.44 53.07 1pku n ALA 106 Cb 0.38 -1.14 -0.05 0.00 0.00 0.00 0.00 19.45 18.63 1pku n ALA 106 CO 0.00 0.00 0.00 -0.25 0.00 0.00 0.00 177.50 177.25 1pku n ASP 107 N -1.20 3.55 -0.03 0.00 8.00 -0.96 -4.80 116.55 121.11 1pku n ASP 107 Ca 0.08 0.00 0.00 0.00 0.71 0.00 0.00 54.79 55.59 1pku n ASP 107 Cb 0.34 0.77 0.00 0.00 -0.02 0.00 0.00 41.12 42.21 1pku n ASP 107 CO 0.00 0.00 0.00 -1.22 -0.39 0.00 0.00 177.20 175.59 1pku n TYR 108 N -2.12 0.00 -4.27 1.24 0.53 0.31 -5.07 117.16 107.77 1pku n TYR 108 Ca -0.08 0.00 -0.17 0.00 -1.02 0.00 0.00 57.90 56.63 1pku n TYR 108 Cb 0.59 0.00 -0.11 0.00 -1.03 0.00 0.00 39.34 38.79 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 -0.33 1.63 -0.00 -0.72 0.00 -1.07 -4.94 121.76 116.33 1pku s ALA 109 Ca 0.01 -1.43 0.00 0.00 0.00 0.00 0.00 51.96 50.54 1pku s ALA 109 Cb 0.01 -0.05 -0.00 0.00 0.00 0.00 0.00 23.12 23.07 1pku s ALA 109 CO 0.02 0.05 -0.00 0.28 0.00 0.00 0.00 175.76 176.11 1pku n VAL 110 N 0.14 0.01 -4.41 0.00 0.31 -1.26 -4.71 118.33 108.42 1pku n VAL 110 Ca -0.12 -0.01 -0.22 0.00 -0.01 0.00 0.00 64.34 63.98 1pku n VAL 110 Cb 0.59 -0.53 -0.10 0.00 -0.91 0.00 0.00 33.84 32.88 1pku n VAL 110 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 1pku s GLU 111 N -2.00 1.50 0.08 5.55 2.12 -1.26 -4.63 118.70 120.06 1pku s GLU 111 Ca -0.00 -1.63 -0.24 0.00 0.36 0.00 0.00 54.97 53.45 1pku s GLU 111 Cb 0.00 -1.52 -0.16 0.00 0.26 0.00 0.00 34.13 32.71 1pku s GLU 111 CO 0.01 0.29 1.71 0.28 -0.54 0.00 0.00 175.26 177.01 1pku h VAL 112 N 2.62 0.94 0.00 3.70 2.07 -1.98 -2.68 116.25 120.91 1pku h VAL 112 Ca -0.41 -0.03 -0.00 0.00 0.82 0.00 0.00 66.70 67.08 1pku h VAL 112 Cb 1.23 0.96 -0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1pku h VAL 112 CO 0.58 0.01 -0.00 1.23 0.02 0.00 0.00 177.57 179.40 1pku h GLY 113 N -0.11 0.00 -5.00 2.17 0.00 -1.98 -2.86 103.07 95.30 1pku h GLY 113 Ca -0.01 0.00 -0.56 0.00 0.00 0.00 0.00 47.33 46.76 1pku h GLY 113 CO 0.02 0.00 -0.78 0.54 0.00 0.00 0.00 176.54 176.32 1pku n ARG 114 N -3.10 2.94 -0.75 4.80 5.12 -1.08 -4.87 116.66 119.71 1pku n ARG 114 Ca -0.01 -4.44 -0.15 0.00 -1.93 0.00 0.00 57.85 51.32 1pku n ARG 114 Cb 0.18 -2.11 0.10 0.00 -1.16 0.00 0.00 32.46 29.47 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 -0.28 3.72 0.00 0.55 6.94 -1.03 -4.43 115.26 120.72 1pku n ASN 115 Ca 0.32 -2.97 0.00 0.00 -0.02 0.00 0.00 54.58 51.91 1pku n ASN 115 Cb 0.57 -0.73 0.00 0.00 -2.36 0.00 0.00 39.78 37.26 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 -0.42 0.00 -4.22 3.53 0.31 -1.26 -4.83 118.33 111.44 1pku n VAL 116 Ca 0.35 0.00 -0.13 0.00 -0.01 0.00 0.00 64.34 64.56 1pku n VAL 116 Cb 1.14 0.00 -0.10 0.00 -0.91 0.00 0.00 33.84 33.97 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 0.87 0.03 2.52 2.07 -1.26 -0.17 121.20 125.25 1pku s ILE 117 Ca 0.00 -1.99 0.04 0.00 -1.41 0.00 0.00 60.65 57.29 1pku s ILE 117 Cb 0.00 -1.84 -0.02 0.00 0.13 0.00 0.00 42.46 40.73 1pku s ILE 117 CO 0.00 -0.74 -0.13 -2.28 -1.91 0.00 0.00 174.94 169.88 1pku s HIS 118 N -3.52 1.18 0.01 3.50 5.65 0.16 -4.87 115.29 117.40 1pku s HIS 118 Ca 0.16 -0.32 0.01 0.00 0.25 0.00 0.00 55.06 55.16 1pku s HIS 118 Cb 0.04 -0.72 -0.01 0.00 -1.18 0.00 0.00 32.58 30.72 1pku s HIS 118 CO -0.01 0.02 -0.03 0.20 -0.65 0.00 0.00 174.74 174.26 1pku s GLY 119 N -0.91 0.22 0.62 1.59 0.00 -1.26 -0.78 107.32 106.80 1pku s GLY 119 Ca 0.02 -0.36 -0.19 0.00 0.00 0.00 0.00 44.72 44.20 1pku s GLY 119 CO 0.01 -0.38 1.16 1.44 0.00 0.00 0.00 173.10 175.32 1pku n SER 120 N 2.33 1.57 -0.05 1.64 7.64 -0.73 -4.93 113.62 121.10 1pku n SER 120 Ca -0.18 0.83 0.02 0.00 1.01 0.00 0.00 58.87 60.55 1pku n SER 120 Cb 0.57 -1.49 -0.16 0.00 -1.01 0.00 0.00 64.21 62.12 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 -1.33 0.02 -4.23 6.43 5.68 -1.26 -4.78 116.55 117.08 1pku n ASP 121 Ca 0.14 0.01 -0.13 0.00 -0.50 0.00 0.00 54.79 54.31 1pku n ASP 121 Cb 0.47 1.51 -0.10 0.00 -1.14 0.00 0.00 41.12 41.87 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 -4.98 0.98 0.18 -1.12 1.04 -1.26 -4.84 113.70 103.70 1pku s SER 122 Ca -0.09 -1.23 -0.10 0.00 0.48 0.00 0.00 55.95 55.01 1pku s SER 122 Cb 0.10 0.17 0.07 0.00 0.10 0.00 0.00 66.02 66.47 1pku s SER 122 CO 0.87 -0.64 1.68 0.58 0.98 0.00 0.00 173.24 176.71 1pku h VAL 123 N 2.67 1.26 -0.61 5.02 2.07 -1.94 -2.41 116.25 122.30 1pku h VAL 123 Ca -0.37 -0.96 -0.04 0.00 0.82 0.00 0.00 66.70 66.16 1pku h VAL 123 Cb 1.21 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 31.65 1pku h VAL 123 CO 0.61 0.36 0.23 0.44 0.02 0.00 0.00 177.57 179.22 1pku h ASP 124 N 0.91 0.86 0.05 0.57 3.32 -1.96 -1.74 116.42 118.43 1pku h ASP 124 Ca 0.19 -0.18 -0.03 0.00 0.02 0.00 0.00 57.03 57.02 1pku h ASP 124 Cb 0.39 -0.23 -0.01 0.00 0.22 0.00 0.00 39.33 39.71 1pku h ASP 124 CO 0.01 0.82 -0.10 0.78 -1.72 0.00 0.00 179.24 179.02 1pku h ASN 125 N 0.86 0.12 -0.10 6.45 -0.26 -1.95 -1.98 115.58 118.72 1pku h ASN 125 Ca 0.20 -0.02 0.01 0.00 -0.56 0.00 0.00 56.30 55.93 1pku h ASN 125 Cb 0.24 -0.03 -0.01 0.00 -1.06 0.00 0.00 38.32 37.46 1pku h ASN 125 CO -0.01 0.24 0.04 1.23 -1.06 0.00 0.00 177.43 177.87 1pku h GLY 126 N 0.55 0.12 0.53 2.83 0.00 -0.81 0.13 103.07 106.41 1pku h GLY 126 Ca 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 47.33 47.35 1pku h GLY 126 CO 0.02 0.03 -0.23 0.50 0.00 0.00 0.00 176.54 176.86 1pku h LYS 127 N 0.10 -0.36 -0.07 4.80 1.79 -0.91 0.22 116.57 122.14 1pku h LYS 127 Ca 0.04 0.02 0.03 0.00 -2.18 0.00 0.00 60.65 58.56 1pku h LYS 127 Cb 0.01 0.08 -0.06 0.00 -1.58 0.00 0.00 32.23 30.68 1pku h LYS 127 CO -0.03 -0.24 -0.52 0.87 -1.08 0.00 0.00 179.45 178.45 1pku h LYS 128 N -0.38 -0.59 -0.43 3.15 6.56 -1.08 0.39 116.57 124.19 1pku h LYS 128 Ca 0.05 0.04 0.08 0.00 -1.06 0.00 0.00 60.65 59.76 1pku h LYS 128 Cb 0.44 0.13 -0.07 0.00 -0.57 0.00 0.00 32.23 32.16 1pku h LYS 128 CO -0.18 -0.40 0.00 0.93 -2.06 0.00 0.00 179.45 177.75 1pku h GLU 129 N -0.62 0.11 -0.73 3.15 5.08 -0.47 -0.15 114.58 120.95 1pku h GLU 129 Ca 0.03 -0.01 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1pku h GLU 129 Cb 0.70 -0.03 -0.04 0.00 0.50 0.00 0.00 28.75 29.89 1pku h GLU 129 CO -0.39 0.07 0.45 0.82 -1.00 0.00 0.00 179.01 178.96 1pku h ILE 130 N 0.11 1.21 0.00 3.13 2.04 0.04 0.30 117.51 124.34 1pku h ILE 130 Ca 0.21 -0.44 0.00 0.00 1.00 0.00 0.00 64.86 65.63 1pku h ILE 130 Cb 0.30 0.17 0.00 0.00 -0.74 0.00 0.00 36.82 36.56 1pku h ILE 130 CO -0.35 0.21 0.00 0.00 0.00 0.00 0.00 178.15 178.01 1pku n ALA 131 N -2.32 1.85 -0.11 1.87 0.00 0.13 -0.41 120.51 121.52 1pku n ALA 131 Ca 0.07 -0.06 -0.24 0.00 0.00 0.00 0.00 53.44 53.21 1pku n ALA 131 Cb 0.05 -1.31 -0.11 0.00 0.00 0.00 0.00 19.45 18.08 1pku n ALA 131 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 177.50 177.39 1pku n LEU 132 N -1.55 2.39 0.10 0.00 0.00 -0.16 -4.11 117.00 113.68 1pku n LEU 132 Ca 0.04 0.17 0.05 0.00 0.00 0.00 0.00 56.01 56.27 1pku n LEU 132 Cb 0.22 -0.91 -0.00 0.00 0.00 0.00 0.00 43.42 42.73 1pku n LEU 132 CO 0.18 0.70 0.14 -0.50 0.00 0.00 0.00 177.39 177.91 1pku h TRP 133 N -0.52 0.00 -1.73 1.96 4.06 -0.46 -3.39 115.95 115.87 1pku h TRP 133 Ca -0.58 0.00 -0.48 0.00 2.06 0.00 0.00 58.89 59.89 1pku h TRP 133 Cb 1.73 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 29.48 1pku h TRP 133 CO -0.00 0.36 -1.04 1.19 -3.56 0.00 0.00 178.44 175.39 1pku n PHE 134 N -2.97 1.55 0.00 0.49 3.01 0.45 -4.90 117.46 115.09 1pku n PHE 134 Ca -0.02 -3.50 0.00 0.00 1.01 0.00 0.00 57.45 54.94 1pku n PHE 134 Cb 0.71 -0.38 0.00 0.00 -0.01 0.00 0.00 39.48 39.80 1pku n PHE 134 CO 0.00 0.00 0.00 -0.35 1.01 0.00 0.00 176.76 177.42 1pku n PRO 135 N 0.00 0.00 0.00 -1.08 -0.04 -1.25 -0.29 135.00 132.33 1pku n PRO 135 Ca 0.23 0.25 0.11 0.00 -0.04 0.00 0.00 63.50 64.06 1pku n PRO 135 Cb 0.65 -1.51 0.01 0.00 -0.04 0.00 0.00 33.50 32.62 1pku n PRO 135 CO 0.00 0.00 0.00 -0.85 -0.04 0.00 0.00 175.50 174.61 1pku n GLU 136 N -1.25 0.40 0.00 0.54 0.00 -1.26 -5.09 120.64 113.99 1pku n GLU 136 Ca 0.00 -0.31 0.00 0.00 0.00 0.00 0.00 57.16 56.85 1pku n GLU 136 Cb 0.01 -1.49 0.00 0.00 0.00 0.00 0.00 31.44 29.95 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 1.46 -1.44 2.89 -1.84 0.00 0.60 -5.07 105.19 101.79 1pku n GLY 137 Ca 0.06 -2.10 -0.24 0.00 0.00 0.00 0.00 46.02 43.75 1pku n GLY 137 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1pku n LEU 138 N 0.00 0.00 -4.64 0.99 4.77 -1.26 -4.90 117.00 111.96 1pku n LEU 138 Ca 0.00 -2.61 -0.37 0.00 -0.03 0.00 0.00 56.01 53.00 1pku n LEU 138 Cb 0.00 0.59 -0.10 0.00 -2.33 0.00 0.00 43.42 41.58 1pku n LEU 138 CO 0.00 -0.39 -0.19 0.00 -1.33 0.00 0.00 177.39 175.49 1pku s ALA 139 N -2.83 3.56 0.17 -1.18 0.00 -0.54 -5.06 121.76 115.89 1pku s ALA 139 Ca 0.09 -0.92 -0.12 0.00 0.00 0.00 0.00 51.96 51.01 1pku s ALA 139 Cb 0.00 -2.30 -0.07 0.00 0.00 0.00 0.00 23.12 20.75 1pku s ALA 139 CO 0.06 -0.22 0.54 -1.21 0.00 0.00 0.00 175.76 174.93 1pku s GLU 140 N 1.12 3.89 0.00 0.00 8.01 -1.26 -4.76 118.70 125.70 1pku s GLU 140 Ca 0.07 0.38 0.00 0.00 0.01 0.00 0.00 54.97 55.43 1pku s GLU 140 Cb -0.14 -2.83 0.00 0.00 -4.31 0.00 0.00 34.13 26.86 1pku s GLU 140 CO 0.05 0.42 0.00 -2.67 0.01 0.00 0.00 175.26 173.07 1pku n TRP 141 N 0.45 0.00 -4.56 1.61 4.27 -1.26 -5.16 117.44 112.79 1pku n TRP 141 Ca -0.03 0.00 -0.24 0.00 -3.89 0.00 0.00 57.50 53.34 1pku n TRP 141 Cb 0.52 0.00 -0.16 0.00 -1.36 0.00 0.00 31.31 30.31 1pku n TRP 141 CO 0.00 0.00 0.00 1.03 -2.29 0.00 0.00 177.69 176.43 1pku s ARG 142 N -2.00 1.61 0.32 -2.67 0.52 -1.26 -5.12 118.95 110.35 1pku s ARG 142 Ca 0.00 -0.40 -0.28 0.00 -0.52 0.00 0.00 55.73 54.53 1pku s ARG 142 Cb 0.00 -1.35 -0.09 0.00 0.52 0.00 0.00 34.95 34.03 1pku s ARG 142 CO 0.00 0.03 1.11 0.45 0.02 0.00 0.00 175.30 176.91 1pku s SER 143 N 0.63 7.07 0.00 0.23 0.15 -1.26 -4.90 113.70 115.62 1pku s SER 143 Ca -0.13 2.26 0.22 0.00 0.70 0.00 0.00 55.95 58.99 1pku s SER 143 Cb -0.15 -2.62 1.06 0.00 -1.71 0.00 0.00 66.02 62.59 1pku s SER 143 CO 0.03 -0.28 1.70 0.59 1.20 0.00 0.00 173.24 176.48 1pku n ASN 144 N 0.82 0.00 -1.33 5.45 4.13 -1.26 -1.94 115.26 121.13 1pku n ASN 144 Ca 0.01 0.11 0.10 0.00 1.68 0.00 0.00 54.58 56.48 1pku n ASN 144 Cb 0.46 -0.34 0.31 0.00 -1.54 0.00 0.00 39.78 38.67 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 -1.34 4.09 -0.15 3.41 4.77 -1.26 -4.51 117.00 122.01 1pku n LEU 145 Ca 0.09 -2.16 -0.03 0.00 -0.03 0.00 0.00 56.01 53.87 1pku n LEU 145 Cb 0.19 -0.49 0.06 0.00 -2.33 0.00 0.00 43.42 40.85 1pku n LEU 145 CO 0.18 0.90 0.95 -0.74 -1.33 0.00 0.00 177.39 177.34 1pku h HIS 146 N 3.89 0.27 -0.14 -1.77 2.76 -1.77 -0.22 115.15 118.16 1pku h HIS 146 Ca 0.00 0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.18 1pku h HIS 146 Cb 1.11 -0.05 -0.01 0.00 1.55 0.00 0.00 27.41 30.02 1pku h HIS 146 CO 0.55 0.07 0.02 -1.00 -1.30 0.00 0.00 177.93 176.27 1pku h PRO 147 N 0.32 0.19 -0.07 5.26 0.13 -1.84 -1.93 132.00 134.06 1pku h PRO 147 Ca 0.23 -0.02 0.00 0.00 -0.87 0.00 0.00 66.00 65.34 1pku h PRO 147 Cb 0.26 -0.04 0.00 0.00 0.13 0.00 0.00 31.00 31.35 1pku h PRO 147 CO -0.25 0.20 0.00 0.91 -0.23 0.00 0.00 178.00 178.62 1pku n TRP 148 N -4.44 0.08 -0.05 1.56 7.02 -0.17 -4.02 117.44 117.42 1pku n TRP 148 Ca -0.01 -0.04 -0.06 0.00 -1.02 0.00 0.00 57.50 56.37 1pku n TRP 148 Cb 0.14 0.00 -0.07 0.00 -2.42 0.00 0.00 31.31 28.96 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 -0.10 0.64 -4.09 -0.99 5.41 -0.75 -5.07 119.36 114.41 1pku n ILE 149 Ca 0.18 -0.34 -0.04 0.00 1.00 0.00 0.00 62.75 63.55 1pku n ILE 149 Cb 0.26 -0.81 -0.01 0.00 -0.71 0.00 0.00 39.64 38.37 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 -2.51 0.11 -0.86 1.39 4.02 -0.88 -5.11 117.16 113.32 1pku n TYR 150 Ca -0.17 -0.33 0.00 0.00 -0.01 0.00 0.00 57.90 57.40 1pku n TYR 150 Cb 0.77 -0.03 0.00 0.00 -0.02 0.00 0.00 39.34 40.06 1pku n TYR 150 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 176.86 173.94