#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 4.30 -1.31 -0.14 0.00 -1.26 -4.22 117.12 114.49 1pku n MET 4 Ca 0.00 -4.35 -0.29 0.00 0.00 0.00 0.00 57.70 53.06 1pku n MET 4 Cb 0.00 -2.59 0.18 0.00 0.00 0.00 0.00 33.22 30.80 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 -2.14 0.35 0.08 3.17 -1.05 -1.24 -4.66 118.70 113.20 1pku s GLU 5 Ca 0.33 0.29 0.03 0.00 -0.15 0.00 0.00 54.97 55.47 1pku s GLU 5 Cb 0.05 -1.75 -0.03 0.00 -0.44 0.00 0.00 34.13 31.96 1pku s GLU 5 CO 0.08 -2.74 -0.10 -0.65 0.95 0.00 0.00 175.26 172.81 1pku s GLN 6 N -5.18 0.76 0.04 -4.83 -0.21 -1.26 -1.81 119.66 107.17 1pku s GLN 6 Ca 0.66 -1.04 0.01 0.00 0.02 0.00 0.00 55.36 55.02 1pku s GLN 6 Cb -0.15 -0.49 -0.02 0.00 1.00 0.00 0.00 33.01 33.34 1pku s GLN 6 CO 0.56 0.08 -0.06 0.45 -2.12 0.00 0.00 175.29 174.20 1pku s SER 7 N -2.16 0.65 -0.40 5.90 0.15 -0.20 -4.68 113.70 112.96 1pku s SER 7 Ca 0.01 -0.59 -0.16 0.00 0.70 0.00 0.00 55.95 55.91 1pku s SER 7 Cb -0.05 0.07 0.01 0.00 -1.71 0.00 0.00 66.02 64.34 1pku s SER 7 CO 0.00 -0.28 0.39 0.12 1.20 0.00 0.00 173.24 174.67 1pku s PHE 8 N -1.71 3.19 -0.26 3.44 5.36 -1.26 -1.24 117.98 125.50 1pku s PHE 8 Ca -0.10 -0.34 -0.07 0.00 -0.96 0.00 0.00 56.93 55.47 1pku s PHE 8 Cb -0.08 -2.77 -0.02 0.00 -0.34 0.00 0.00 43.02 39.81 1pku s PHE 8 CO -0.01 -0.61 0.06 0.42 -1.46 0.00 0.00 175.22 173.62 1pku s ILE 9 N 2.01 4.12 -0.07 3.12 -1.09 -0.51 -2.56 121.20 126.23 1pku s ILE 9 Ca 0.10 -0.35 0.03 0.00 -2.23 0.00 0.00 60.65 58.20 1pku s ILE 9 Cb -0.17 -2.98 -0.02 0.00 -1.58 0.00 0.00 42.46 37.70 1pku s ILE 9 CO 0.12 0.27 -0.16 -0.32 -1.23 0.00 0.00 174.94 173.63 1pku s MET 10 N 1.57 2.71 -0.25 2.79 1.75 0.57 -1.52 119.30 126.93 1pku s MET 10 Ca 0.05 -0.72 -0.12 0.00 -1.25 0.00 0.00 55.69 53.65 1pku s MET 10 Cb -0.16 -2.40 -0.05 0.00 2.84 0.00 0.00 34.83 35.06 1pku s MET 10 CO 0.03 0.49 0.24 0.42 -0.65 0.00 0.00 175.02 175.55 1pku s ILE 11 N -0.40 5.29 0.77 10.11 1.01 -0.97 0.66 121.20 137.67 1pku s ILE 11 Ca 0.04 0.32 -0.12 0.00 0.00 0.00 0.00 60.65 60.90 1pku s ILE 11 Cb -0.12 -3.58 0.05 0.00 0.01 0.00 0.00 42.46 38.83 1pku s ILE 11 CO 0.02 0.27 1.12 -0.54 0.00 0.00 0.00 174.94 175.81 1pku s LYS 12 N 1.47 2.30 0.31 2.79 1.02 -0.73 -2.84 119.74 124.06 1pku s LYS 12 Ca 0.10 0.41 0.07 0.00 0.02 0.00 0.00 55.97 56.57 1pku s LYS 12 Cb -0.15 -1.96 0.87 0.00 -0.52 0.00 0.00 37.83 36.07 1pku s LYS 12 CO 0.08 -1.42 1.63 -1.35 -0.92 0.00 0.00 175.35 173.37 1pku h PRO 13 N -0.93 0.17 0.00 -1.68 0.11 -1.80 0.36 132.00 128.22 1pku h PRO 13 Ca -0.46 -0.01 -0.06 0.00 0.11 0.00 0.00 66.00 65.58 1pku h PRO 13 Cb 1.28 -0.04 -0.01 0.00 0.11 0.00 0.00 31.00 32.35 1pku h PRO 13 CO 0.63 0.11 -0.27 0.38 -0.21 0.00 0.00 178.00 178.64 1pku h ASP 14 N 0.17 0.00 -0.27 -2.05 3.04 -1.89 -2.55 116.42 112.87 1pku h ASP 14 Ca 0.63 0.00 -0.11 0.00 -3.24 0.00 0.00 57.03 54.32 1pku h ASP 14 Cb 1.39 0.00 -0.01 0.00 -1.04 0.00 0.00 39.33 39.66 1pku h ASP 14 CO -0.70 0.27 -0.20 1.23 -2.04 0.00 0.00 179.24 177.79 1pku h GLY 15 N 0.91 0.79 1.03 7.15 0.00 -0.46 -2.77 103.07 109.72 1pku h GLY 15 Ca -0.00 -0.66 -0.13 0.00 0.00 0.00 0.00 47.33 46.54 1pku h GLY 15 CO 0.04 0.60 -0.29 -2.08 0.00 0.00 0.00 176.54 174.80 1pku h VAL 16 N 0.64 1.29 0.00 4.60 2.07 -1.22 -2.65 116.25 120.98 1pku h VAL 16 Ca 0.09 -1.45 -0.03 0.00 0.82 0.00 0.00 66.70 66.12 1pku h VAL 16 Cb 0.70 1.45 -0.00 0.00 -1.52 0.00 0.00 31.29 31.91 1pku h VAL 16 CO 0.05 0.48 -0.17 1.56 0.02 0.00 0.00 177.57 179.51 1pku h GLN 17 N 0.58 0.00 -0.40 1.57 1.08 -1.37 -2.48 115.11 114.10 1pku h GLN 17 Ca 0.06 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.26 1pku h GLN 17 Cb 0.87 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 28.30 1pku h GLN 17 CO 0.08 0.17 0.00 0.54 -0.95 0.00 0.00 178.83 178.66 1pku n ARG 18 N -3.90 2.29 -3.47 1.46 1.74 -1.06 -4.97 116.66 108.76 1pku n ARG 18 Ca -0.02 -1.97 -0.18 0.00 -0.77 0.00 0.00 57.85 54.91 1pku n ARG 18 Cb 0.26 -1.47 0.07 0.00 -1.02 0.00 0.00 32.46 30.30 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 1.40 -0.49 0.62 -0.13 0.00 -0.93 -4.92 105.19 100.73 1pku n GLY 19 Ca 0.19 0.20 0.07 0.00 0.00 0.00 0.00 46.02 46.48 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 -4.02 2.36 -0.08 0.99 4.77 -1.01 -4.65 117.00 115.37 1pku n LEU 20 Ca -0.25 -1.16 -0.06 0.00 -0.03 0.00 0.00 56.01 54.51 1pku n LEU 20 Cb 0.66 -0.05 0.00 0.00 -2.33 0.00 0.00 43.42 41.70 1pku n LEU 20 CO 0.62 0.46 0.83 0.40 -1.33 0.00 0.00 177.39 178.38 1pku h ILE 21 N 2.81 0.73 -0.44 -0.08 2.04 -1.90 0.32 117.51 120.99 1pku h ILE 21 Ca 0.00 -0.02 -0.09 0.00 1.00 0.00 0.00 64.86 65.75 1pku h ILE 21 Cb 0.63 0.68 -0.01 0.00 -0.74 0.00 0.00 36.82 37.38 1pku h ILE 21 CO 0.00 0.01 -0.08 1.23 0.00 0.00 0.00 178.15 179.31 1pku h GLY 22 N 0.05 0.91 1.39 5.37 0.00 -1.98 -2.25 103.07 106.56 1pku h GLY 22 Ca 0.15 -0.73 -0.05 0.00 0.00 0.00 0.00 47.33 46.70 1pku h GLY 22 CO -0.28 0.67 0.10 -0.55 0.00 0.00 0.00 176.54 176.47 1pku h ASP 23 N 0.67 0.71 -0.28 0.19 3.32 -1.77 -1.11 116.42 118.15 1pku h ASP 23 Ca 0.11 -0.13 -0.10 0.00 0.02 0.00 0.00 57.03 56.94 1pku h ASP 23 Cb 0.61 -0.19 -0.01 0.00 0.22 0.00 0.00 39.33 39.97 1pku h ASP 23 CO 0.04 0.72 -0.20 0.40 -1.72 0.00 0.00 179.24 178.47 1pku h ILE 24 N 0.73 1.30 -0.50 0.35 2.04 -0.81 -2.98 117.51 117.65 1pku h ILE 24 Ca 0.16 -1.33 -0.07 0.00 1.00 0.00 0.00 64.86 64.61 1pku h ILE 24 Cb 0.30 1.55 -0.02 0.00 -0.74 0.00 0.00 36.82 37.91 1pku h ILE 24 CO 0.00 0.42 0.02 0.40 0.00 0.00 0.00 178.15 179.00 1pku h ILE 25 N 0.37 1.26 -0.86 -0.67 2.04 -1.21 -2.85 117.51 115.60 1pku h ILE 25 Ca 0.05 -1.04 0.05 0.00 1.00 0.00 0.00 64.86 64.93 1pku h ILE 25 Cb 0.74 0.95 -0.05 0.00 -0.74 0.00 0.00 36.82 37.73 1pku h ILE 25 CO 0.05 0.37 0.56 0.28 0.00 0.00 0.00 178.15 179.41 1pku h SER 26 N 0.72 0.87 -0.18 1.72 0.02 -1.21 -1.65 113.55 113.86 1pku h SER 26 Ca 0.14 -0.00 0.04 0.00 -0.84 0.00 0.00 61.79 61.13 1pku h SER 26 Cb 0.48 -0.19 -0.04 0.00 0.14 0.00 0.00 62.40 62.80 1pku h SER 26 CO 0.02 0.58 -0.07 0.03 -1.14 0.00 0.00 176.83 176.25 1pku h ARG 27 N 1.00 -0.04 0.00 3.45 3.08 -1.34 0.40 114.38 120.93 1pku h ARG 27 Ca 0.36 0.00 -0.09 0.00 0.07 0.00 0.00 59.98 60.32 1pku h ARG 27 Cb 0.14 0.01 -0.01 0.00 0.08 0.00 0.00 29.97 30.18 1pku h ARG 27 CO -0.12 -0.02 -0.41 0.74 -1.07 0.00 0.00 179.97 179.08 1pku h PHE 28 N -0.04 0.00 0.25 3.04 -1.00 -1.49 -2.09 116.94 115.61 1pku h PHE 28 Ca 0.09 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.86 1pku h PHE 28 Cb 0.17 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.74 1pku h PHE 28 CO -0.22 0.41 -0.12 0.93 -1.61 0.00 0.00 178.31 177.70 1pku h GLU 29 N 0.00 -0.32 0.00 1.51 5.08 -0.58 -2.54 114.58 117.73 1pku h GLU 29 Ca -0.00 0.02 -0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1pku h GLU 29 Cb 0.88 0.07 -0.00 0.00 0.50 0.00 0.00 28.75 30.20 1pku h GLU 29 CO 0.05 0.03 -0.01 0.87 -1.00 0.00 0.00 179.01 178.95 1pku h LYS 30 N -0.76 0.00 0.00 2.33 1.57 -0.91 -1.65 116.57 117.14 1pku h LYS 30 Ca -0.03 0.00 -0.08 0.00 -1.87 0.00 0.00 60.65 58.66 1pku h LYS 30 Cb 0.50 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 32.80 1pku h LYS 30 CO 0.06 0.01 -0.39 -0.22 -0.57 0.00 0.00 179.45 178.34 1pku h LYS 31 N 0.00 0.00 0.00 3.15 1.63 -1.21 -3.47 116.57 116.68 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 0.22 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.85 1pku h LYS 31 CO 0.00 0.39 0.00 0.41 -3.45 0.00 0.00 179.45 176.80 1pku n GLY 32 N -0.34 0.97 3.79 5.01 0.00 -0.62 -5.09 105.19 108.90 1pku n GLY 32 Ca -0.02 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.63 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 3.77 -0.07 1.61 0.08 -0.97 -5.00 117.98 115.40 1pku s PHE 33 Ca 0.00 1.66 -0.16 0.00 0.12 0.00 0.00 56.93 58.55 1pku s PHE 33 Cb 0.00 -2.81 -0.05 0.00 -0.57 0.00 0.00 43.02 39.59 1pku s PHE 33 CO 0.00 0.35 0.41 0.71 -0.10 0.00 0.00 175.22 176.58 1pku s TYR 34 N -1.43 3.61 -0.19 0.36 4.12 -0.54 -4.56 117.35 118.72 1pku s TYR 34 Ca 0.44 0.88 -0.23 0.00 0.02 0.00 0.00 57.07 58.18 1pku s TYR 34 Cb -0.20 -2.38 -0.02 0.00 -1.52 0.00 0.00 41.96 37.84 1pku s TYR 34 CO 0.25 0.41 0.73 -1.17 0.02 0.00 0.00 175.55 175.79 1pku s LEU 35 N -0.23 4.15 -0.09 -1.29 1.98 -1.26 -0.44 118.68 121.49 1pku s LEU 35 Ca 0.23 1.00 0.13 0.00 -2.89 0.00 0.00 54.13 52.60 1pku s LEU 35 Cb -0.15 -3.06 -0.19 0.00 0.66 0.00 0.00 46.19 43.45 1pku s LEU 35 CO 0.10 -0.35 0.14 0.54 -1.89 0.00 0.00 176.35 174.90 1pku n ARG 36 N 5.21 1.31 -3.68 1.98 5.12 -0.21 -4.94 116.66 121.46 1pku n ARG 36 Ca 0.02 -0.05 -0.14 0.00 -1.93 0.00 0.00 57.85 55.75 1pku n ARG 36 Cb 0.49 -1.34 -0.09 0.00 -1.16 0.00 0.00 32.46 30.36 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 -4.28 -0.39 -0.28 -0.13 0.00 -1.19 0.53 107.32 101.58 1pku s GLY 37 Ca -0.06 1.37 -0.17 0.00 0.00 0.00 0.00 44.72 45.86 1pku s GLY 37 CO 0.56 1.15 0.72 -0.29 0.00 0.00 0.00 173.10 175.24 1pku s MET 38 N -0.02 0.70 -0.12 2.90 0.00 -1.24 -1.60 119.30 119.93 1pku s MET 38 Ca -0.02 1.16 -0.23 0.00 0.00 0.00 0.00 55.69 56.60 1pku s MET 38 Cb -0.03 0.17 0.05 0.00 0.00 0.00 0.00 34.83 35.02 1pku s MET 38 CO 0.02 -0.14 0.55 -1.59 0.00 0.00 0.00 175.02 173.87 1pku s LYS 39 N 1.46 0.80 -0.36 4.11 -2.85 -0.65 -4.98 119.74 117.27 1pku s LYS 39 Ca -0.09 0.40 -0.14 0.00 -1.00 0.00 0.00 55.97 55.15 1pku s LYS 39 Cb -0.05 0.38 -0.01 0.00 -2.06 0.00 0.00 37.83 36.09 1pku s LYS 39 CO -0.17 -0.19 0.27 0.12 0.10 0.00 0.00 175.35 175.48 1pku s PHE 40 N -0.56 3.23 0.04 1.78 5.36 -1.26 -0.77 117.98 125.80 1pku s PHE 40 Ca -0.07 -0.29 -0.00 0.00 -0.96 0.00 0.00 56.93 55.62 1pku s PHE 40 Cb -0.03 -2.53 -0.03 0.00 -0.34 0.00 0.00 43.02 40.09 1pku s PHE 40 CO 0.05 -0.43 -0.04 0.00 -1.46 0.00 0.00 175.22 173.34 1pku s MET 41 N 1.75 0.52 -0.36 10.12 0.23 -0.74 -4.95 119.30 125.87 1pku s MET 41 Ca 0.06 -0.97 -0.15 0.00 -1.03 0.00 0.00 55.69 53.61 1pku s MET 41 Cb -0.18 0.08 -0.01 0.00 -1.53 0.00 0.00 34.83 33.19 1pku s MET 41 CO 0.11 -0.06 0.32 -0.80 -2.03 0.00 0.00 175.02 172.56 1pku s ASN 42 N -2.28 6.13 0.49 -1.18 0.01 -1.26 -0.14 114.94 116.71 1pku s ASN 42 Ca -0.02 -0.43 -0.20 0.00 -0.71 0.00 0.00 52.86 51.50 1pku s ASN 42 Cb -0.01 -2.18 -0.09 0.00 0.41 0.00 0.00 41.25 39.39 1pku s ASN 42 CO -0.05 -0.35 1.01 -0.69 -1.51 0.00 0.00 177.10 175.51 1pku s VAL 43 N 1.89 4.05 0.21 1.60 1.01 -1.26 -5.04 120.40 122.86 1pku s VAL 43 Ca 0.09 1.21 0.07 0.00 0.00 0.00 0.00 61.98 63.35 1pku s VAL 43 Cb -0.17 -3.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.65 1pku s VAL 43 CO 0.11 -0.34 0.09 -1.61 0.00 0.00 0.00 175.10 173.34 1pku s GLU 44 N -3.41 2.64 0.15 2.72 0.41 -1.26 -4.76 118.70 115.19 1pku s GLU 44 Ca 0.64 -1.10 -0.17 0.00 -0.41 0.00 0.00 54.97 53.93 1pku s GLU 44 Cb -0.13 -2.44 0.06 0.00 -1.78 0.00 0.00 34.13 29.83 1pku s GLU 44 CO 0.21 0.43 1.70 0.00 -0.49 0.00 0.00 175.26 177.11 1pku h ARG 45 N 2.14 0.06 -0.41 1.61 3.08 -1.96 0.49 114.38 119.39 1pku h ARG 45 Ca -0.47 -0.00 0.08 0.00 0.07 0.00 0.00 59.98 59.66 1pku h ARG 45 Cb 1.22 -0.01 -0.08 0.00 0.08 0.00 0.00 29.97 31.18 1pku h ARG 45 CO 0.60 0.04 -0.08 0.66 -1.07 0.00 0.00 179.97 180.12 1pku h SER 46 N 0.06 -0.34 -0.21 7.04 4.64 -1.99 0.51 113.55 123.27 1pku h SER 46 Ca 0.16 0.12 -0.05 0.00 -0.47 0.00 0.00 61.79 61.55 1pku h SER 46 Cb 0.23 0.24 -0.01 0.00 -0.31 0.00 0.00 62.40 62.55 1pku h SER 46 CO -0.29 -0.12 -0.05 0.15 -0.87 0.00 0.00 176.83 175.65 1pku h PHE 47 N 0.02 0.46 -0.40 4.77 -0.00 -1.79 -2.40 116.94 117.60 1pku h PHE 47 Ca 0.20 -0.10 0.05 0.00 -0.00 0.00 0.00 57.97 58.13 1pku h PHE 47 Cb 0.30 -0.11 -0.05 0.00 -0.00 0.00 0.00 35.95 36.09 1pku h PHE 47 CO -0.34 0.65 0.12 0.00 -0.00 0.00 0.00 178.31 178.74 1pku h ALA 48 N 0.74 0.46 -0.55 2.41 0.00 0.55 -1.55 119.26 121.32 1pku h ALA 48 Ca 0.05 0.06 0.05 0.00 0.00 0.00 0.00 54.91 55.07 1pku h ALA 48 Cb 0.50 0.05 -0.05 0.00 0.00 0.00 0.00 17.79 18.29 1pku h ALA 48 CO 0.02 -0.27 0.27 1.96 0.00 0.00 0.00 179.25 181.23 1pku h GLN 49 N 0.27 0.51 -0.93 0.00 4.20 0.09 -1.57 115.11 117.68 1pku h GLN 49 Ca 0.19 -0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.87 1pku h GLN 49 Cb 0.19 -0.11 -0.05 0.00 0.30 0.00 0.00 27.48 27.81 1pku h GLN 49 CO -0.21 0.33 0.59 1.96 -0.67 0.00 0.00 178.83 180.84 1pku h GLN 50 N 0.52 1.23 0.00 1.46 4.20 -0.86 1.23 115.11 122.89 1pku h GLN 50 Ca 0.25 -0.09 -0.04 0.00 0.06 0.00 0.00 58.65 58.83 1pku h GLN 50 Cb 0.17 -0.27 -0.01 0.00 0.30 0.00 0.00 27.48 27.68 1pku h GLN 50 CO -0.18 0.83 -0.21 1.25 -0.67 0.00 0.00 178.83 179.85 1pku h HIS 51 N 1.26 0.00 -0.03 2.96 2.76 -0.39 -2.67 115.15 119.05 1pku h HIS 51 Ca 0.34 0.00 0.00 0.00 -2.20 0.00 0.00 60.37 58.51 1pku h HIS 51 Cb -0.11 0.00 0.00 0.00 1.55 0.00 0.00 27.41 28.85 1pku h HIS 51 CO 0.00 0.21 0.00 0.66 -1.30 0.00 0.00 177.93 177.50 1pku n TYR 52 N -3.76 0.02 -0.32 5.26 4.01 -0.70 -4.71 117.16 116.97 1pku n TYR 52 Ca -0.02 -0.03 0.30 0.00 -0.16 0.00 0.00 57.90 58.00 1pku n TYR 52 Cb 0.32 -0.00 0.54 0.00 -0.31 0.00 0.00 39.34 39.88 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 0.49 0.98 0.31 -0.72 0.00 0.42 0.17 120.51 122.17 1pku n ALA 53 Ca 0.05 0.85 0.18 0.00 0.00 0.00 0.00 53.44 54.53 1pku n ALA 53 Cb 0.23 -0.90 1.04 0.00 0.00 0.00 0.00 19.45 19.82 1pku n ALA 53 CO 0.00 0.00 0.00 0.22 0.00 0.00 0.00 177.50 177.72 1pku h ASP 54 N 0.00 0.00 -0.56 0.00 3.58 -1.84 -0.69 116.42 116.91 1pku h ASP 54 Ca 0.75 0.00 -0.34 0.00 0.42 0.00 0.00 57.03 57.86 1pku h ASP 54 Cb 2.11 0.00 -0.21 0.00 1.72 0.00 0.00 39.33 42.96 1pku h ASP 54 CO -0.60 0.00 -0.03 0.18 -2.88 0.00 0.00 179.24 175.91 1pku n LEU 55 N -3.55 4.96 -0.06 2.28 4.77 0.45 -4.73 117.00 121.12 1pku n LEU 55 Ca -0.03 -4.02 -0.04 0.00 -0.03 0.00 0.00 56.01 51.89 1pku n LEU 55 Cb 0.08 -0.65 0.19 0.00 -2.33 0.00 0.00 43.42 40.71 1pku n LEU 55 CO 0.25 1.44 0.85 0.77 -1.33 0.00 0.00 177.39 179.36 1pku h SER 56 N 1.34 0.66 1.72 -1.43 4.64 -1.12 -3.01 113.55 116.36 1pku h SER 56 Ca 0.34 -0.17 -0.04 0.00 -0.47 0.00 0.00 61.79 61.45 1pku h SER 56 Cb 1.63 -0.18 -0.01 0.00 -0.31 0.00 0.00 62.40 63.53 1pku h SER 56 CO 0.67 0.77 -0.28 -2.24 -0.87 0.00 0.00 176.83 174.88 1pku h ASP 57 N 0.63 0.00 -4.05 4.97 3.04 -1.85 -3.46 116.42 115.70 1pku h ASP 57 Ca 0.12 0.00 -0.53 0.00 -3.24 0.00 0.00 57.03 53.38 1pku h ASP 57 Cb 0.49 0.00 0.20 0.00 -1.04 0.00 0.00 39.33 38.98 1pku h ASP 57 CO 0.03 0.16 0.05 0.29 -2.04 0.00 0.00 179.24 177.73 1pku n LYS 58 N -3.09 -0.34 0.09 4.15 4.76 -1.14 -4.93 118.16 117.66 1pku n LYS 58 Ca 0.03 -0.04 -0.07 0.00 -2.87 0.00 0.00 58.31 55.36 1pku n LYS 58 Cb 0.60 -2.26 0.06 0.00 -1.84 0.00 0.00 35.03 31.59 1pku n LYS 58 CO 0.00 0.00 0.00 -1.35 -1.37 0.00 0.00 177.40 174.68 1pku h PRO 59 N -1.69 0.21 -0.00 1.97 0.11 -1.90 -3.24 132.00 127.45 1pku h PRO 59 Ca -0.44 -0.18 0.00 0.00 0.11 0.00 0.00 66.00 65.50 1pku h PRO 59 Cb 1.28 0.04 0.00 0.00 0.11 0.00 0.00 31.00 32.43 1pku h PRO 59 CO 0.40 0.85 -0.03 1.97 -0.21 0.00 0.00 178.00 180.99 1pku n PHE 60 N -3.76 0.00 -0.06 0.65 1.16 -1.26 -4.42 117.46 109.77 1pku n PHE 60 Ca -0.03 0.00 -0.07 0.00 -1.87 0.00 0.00 57.45 55.48 1pku n PHE 60 Cb 0.71 -0.09 -0.05 0.00 -1.61 0.00 0.00 39.48 38.44 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 0.45 -0.88 -1.34 2.97 3.57 -1.76 -0.28 116.94 119.68 1pku h PHE 61 Ca 0.00 0.04 0.39 0.00 3.53 0.00 0.00 57.97 61.93 1pku h PHE 61 Cb 0.20 0.41 -0.08 0.00 2.79 0.00 0.00 35.95 39.27 1pku h PHE 61 CO 0.00 -0.26 0.93 -1.35 -2.23 0.00 0.00 178.31 175.40 1pku h PRO 62 N -0.22 0.09 0.33 6.41 0.11 -1.86 0.21 132.00 137.05 1pku h PRO 62 Ca 0.03 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 66.12 1pku h PRO 62 Cb 0.32 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 31.41 1pku h PRO 62 CO -0.30 0.06 -0.16 0.78 -0.21 0.00 0.00 178.00 178.18 1pku h GLY 63 N 0.09 -0.46 -0.03 -0.55 0.00 -1.37 -2.08 103.07 98.67 1pku h GLY 63 Ca 0.69 0.17 0.12 0.00 0.00 0.00 0.00 47.33 48.31 1pku h GLY 63 CO -0.14 -0.17 -0.02 1.41 0.00 0.00 0.00 176.54 177.62 1pku h LEU 64 N -0.82 -0.30 -0.29 3.11 3.38 0.14 -1.61 115.31 118.91 1pku h LEU 64 Ca -0.04 0.15 0.02 0.00 0.09 0.00 0.00 57.88 58.10 1pku h LEU 64 Cb 0.52 0.27 -0.03 0.00 0.09 0.00 0.00 40.66 41.52 1pku h LEU 64 CO 0.07 -0.12 0.13 0.58 0.09 0.00 0.00 178.44 179.20 1pku h VAL 65 N 0.10 0.97 -0.58 1.22 2.07 -1.40 -2.39 116.25 116.24 1pku h VAL 65 Ca 0.30 -0.10 -0.02 0.00 0.82 0.00 0.00 66.70 67.71 1pku h VAL 65 Cb 0.48 0.66 -0.03 0.00 -1.52 0.00 0.00 31.29 30.89 1pku h VAL 65 CO -0.52 0.05 0.28 -0.08 0.02 0.00 0.00 177.57 177.32 1pku h GLU 66 N 0.29 0.81 0.06 1.57 4.57 -0.58 -2.89 114.58 118.40 1pku h GLU 66 Ca 0.12 -0.10 -0.00 0.00 -1.18 0.00 0.00 59.36 58.20 1pku h GLU 66 Cb 0.05 -0.16 0.00 0.00 -0.16 0.00 0.00 28.75 28.49 1pku h GLU 66 CO -0.09 0.63 -0.03 -0.92 -1.18 0.00 0.00 179.01 177.42 1pku h TYR 67 N 0.81 -0.07 -0.05 0.92 5.03 -1.13 -3.19 116.97 119.29 1pku h TYR 67 Ca 0.20 -0.00 0.02 0.00 2.58 0.00 0.00 58.73 61.53 1pku h TYR 67 Cb 0.08 0.02 -0.00 0.00 1.55 0.00 0.00 36.73 38.38 1pku h TYR 67 CO 0.01 0.53 0.10 0.97 -1.32 0.00 0.00 178.16 178.45 1pku h ILE 68 N -0.88 0.28 -0.01 1.81 6.09 -1.48 -1.46 117.51 121.86 1pku h ILE 68 Ca -0.01 0.00 0.00 0.00 -1.37 0.00 0.00 64.86 63.48 1pku h ILE 68 Cb 0.63 0.91 0.00 0.00 0.47 0.00 0.00 36.82 38.83 1pku h ILE 68 CO 0.01 0.00 -0.26 0.00 -3.07 0.00 0.00 178.15 174.83 1pku n ILE 69 N -3.48 0.00 1.47 2.19 3.06 -1.09 -4.27 119.36 117.23 1pku n ILE 69 Ca -0.02 -0.21 0.14 0.00 -2.50 0.00 0.00 62.75 60.17 1pku n ILE 69 Cb 0.19 0.74 0.59 0.00 0.54 0.00 0.00 39.64 41.70 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 -0.20 0.72 -3.56 9.51 3.41 -0.55 -4.79 113.62 118.16 1pku n SER 70 Ca 0.12 -0.86 -0.13 0.00 -0.26 0.00 0.00 58.87 57.74 1pku n SER 70 Cb 0.40 -0.01 -0.05 0.00 -0.26 0.00 0.00 64.21 64.28 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 -2.33 -0.38 1.07 5.00 0.00 -1.26 -5.11 107.32 104.31 1pku s GLY 71 Ca 0.32 1.77 -0.13 0.00 0.00 0.00 0.00 44.72 46.67 1pku s GLY 71 CO 0.44 1.00 0.73 -1.55 0.00 0.00 0.00 173.10 173.72 1pku n PRO 72 N 0.78 -1.46 -4.34 2.90 -0.04 -1.26 -4.55 135.00 127.03 1pku n PRO 72 Ca -0.13 -0.39 -0.21 0.00 -0.04 0.00 0.00 63.50 62.73 1pku n PRO 72 Cb 0.58 -2.07 -0.08 0.00 -0.04 0.00 0.00 33.50 31.89 1pku n PRO 72 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1pku s VAL 73 N -2.42 0.11 -0.20 0.52 -7.23 0.80 -3.91 120.40 108.06 1pku s VAL 73 Ca 0.64 -2.00 0.01 0.00 -1.81 0.00 0.00 61.98 58.81 1pku s VAL 73 Cb -0.21 -2.45 0.05 0.00 0.56 0.00 0.00 36.38 34.33 1pku s VAL 73 CO 0.64 0.00 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.66 1pku s VAL 74 N -3.35 1.52 -0.29 1.32 1.01 -1.13 -1.79 120.40 117.68 1pku s VAL 74 Ca 0.37 -1.01 -0.16 0.00 0.00 0.00 0.00 61.98 61.17 1pku s VAL 74 Cb 0.02 -1.67 -0.02 0.00 0.00 0.00 0.00 36.38 34.70 1pku s VAL 74 CO 0.26 0.08 0.44 0.00 0.00 0.00 0.00 175.10 175.87 1pku s ALA 75 N 1.43 3.54 0.23 5.51 0.00 0.05 -2.29 121.76 130.24 1pku s ALA 75 Ca -0.02 -0.85 0.08 0.00 0.00 0.00 0.00 51.96 51.17 1pku s ALA 75 Cb -0.17 -2.84 -0.05 0.00 0.00 0.00 0.00 23.12 20.06 1pku s ALA 75 CO -0.07 -0.85 -0.13 -1.64 0.00 0.00 0.00 175.76 173.06 1pku s MET 76 N 2.20 1.42 -0.08 0.00 -1.94 -0.58 -1.64 119.30 118.68 1pku s MET 76 Ca 0.17 -1.65 -0.03 0.00 -1.71 0.00 0.00 55.69 52.47 1pku s MET 76 Cb -0.16 -1.20 0.04 0.00 2.01 0.00 0.00 34.83 35.53 1pku s MET 76 CO 0.11 0.17 0.12 0.08 -0.01 0.00 0.00 175.02 175.48 1pku s VAL 77 N -2.93 -0.19 0.04 -6.03 1.01 -0.63 -1.42 120.40 110.25 1pku s VAL 77 Ca 0.25 0.31 0.06 0.00 0.00 0.00 0.00 61.98 62.59 1pku s VAL 77 Cb -0.00 -0.29 -0.03 0.00 0.00 0.00 0.00 36.38 36.06 1pku s VAL 77 CO 0.09 0.10 -0.12 0.26 0.00 0.00 0.00 175.10 175.43 1pku s TRP 78 N 2.24 2.72 -0.07 5.22 0.52 -0.37 -1.04 118.94 128.16 1pku s TRP 78 Ca 0.04 -0.15 0.05 0.00 0.02 0.00 0.00 56.10 56.06 1pku s TRP 78 Cb -0.13 -1.52 -0.01 0.00 -1.15 0.00 0.00 33.47 30.67 1pku s TRP 78 CO -0.05 0.33 -0.24 -2.00 0.02 0.00 0.00 176.95 175.01 1pku s GLU 79 N -1.56 2.58 0.00 4.98 2.12 0.41 -1.03 118.70 126.19 1pku s GLU 79 Ca 0.17 -0.87 0.00 0.00 0.36 0.00 0.00 54.97 54.63 1pku s GLU 79 Cb -0.11 -2.13 0.00 0.00 0.26 0.00 0.00 34.13 32.15 1pku s GLU 79 CO 0.08 0.32 0.00 0.41 -0.54 0.00 0.00 175.26 175.53 1pku n GLY 80 N 3.09 1.95 3.67 -1.50 0.00 -0.75 -1.47 105.19 110.19 1pku n GLY 80 Ca -0.18 -0.95 -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 1.17 0.00 0.00 0.00 173.32 174.49 1pku n LYS 81 N -0.75 2.85 -2.04 1.61 4.81 -1.26 -2.03 118.16 121.36 1pku n LYS 81 Ca 0.00 1.04 -0.20 0.00 -0.87 0.00 0.00 58.31 58.28 1pku n LYS 81 Cb 0.00 -2.97 -0.04 0.00 0.02 0.00 0.00 35.03 32.03 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 6.69 -5.44 -0.33 3.14 -0.08 -1.26 -4.89 116.55 114.38 1pku n ASP 82 Ca 0.19 0.22 0.03 0.00 -1.51 0.00 0.00 54.79 53.72 1pku n ASP 82 Cb 0.39 -4.66 0.17 0.00 2.34 0.00 0.00 41.12 39.36 1pku n ASP 82 CO 0.00 0.00 0.00 -0.37 0.12 0.00 0.00 177.20 176.95 1pku h VAL 83 N 0.00 1.00 0.40 5.18 -1.51 -1.73 -0.38 116.25 119.21 1pku h VAL 83 Ca -0.44 -0.34 -0.02 0.00 -1.23 0.00 0.00 66.70 64.67 1pku h VAL 83 Cb 1.32 -0.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.42 1pku h VAL 83 CO 0.57 0.18 -0.19 0.58 -1.23 0.00 0.00 177.57 177.47 1pku h VAL 84 N 0.98 0.60 0.52 7.19 2.07 -1.85 0.66 116.25 126.42 1pku h VAL 84 Ca 0.41 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.91 1pku h VAL 84 Cb 0.27 0.60 0.01 0.00 -1.52 0.00 0.00 31.29 30.65 1pku h VAL 84 CO -0.21 0.00 -0.25 0.00 0.02 0.00 0.00 177.57 177.14 1pku h ALA 85 N 0.07 -0.69 0.00 1.67 0.00 -1.82 -1.95 119.26 116.54 1pku h ALA 85 Ca -0.05 -0.19 -0.04 0.00 0.00 0.00 0.00 54.91 54.63 1pku h ALA 85 Cb 0.41 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.47 1pku h ALA 85 CO 0.09 -0.79 -0.17 1.79 0.00 0.00 0.00 179.25 180.17 1pku h THR 86 N -0.89 0.61 -0.70 0.00 1.35 -1.13 -1.46 112.91 110.69 1pku h THR 86 Ca -0.07 -0.75 -0.05 0.00 -0.55 0.00 0.00 66.41 64.99 1pku h THR 86 Cb 0.60 1.48 -0.03 0.00 -1.73 0.00 0.00 68.15 68.48 1pku h THR 86 CO 0.12 0.16 0.23 1.23 -0.25 0.00 0.00 175.52 177.01 1pku h GLY 87 N 1.19 1.16 1.01 5.82 0.00 0.49 0.82 103.07 113.56 1pku h GLY 87 Ca -0.00 -0.68 -0.04 0.00 0.00 0.00 0.00 47.33 46.61 1pku h GLY 87 CO 0.02 0.64 0.24 3.21 0.00 0.00 0.00 176.54 180.65 1pku h ARG 88 N 1.02 0.95 0.08 4.80 2.47 -0.55 -1.64 114.38 121.51 1pku h ARG 88 Ca 0.23 -0.18 -0.00 0.00 -1.26 0.00 0.00 59.98 58.76 1pku h ARG 88 Cb 0.29 -0.15 0.00 0.00 -1.65 0.00 0.00 29.97 28.46 1pku h ARG 88 CO -0.01 0.81 -0.04 -0.09 0.56 0.00 0.00 179.97 181.20 1pku h ARG 89 N 0.89 -0.10 -0.88 0.04 2.43 -0.24 0.34 114.38 116.85 1pku h ARG 89 Ca 0.21 0.01 0.06 0.00 -0.81 0.00 0.00 59.98 59.44 1pku h ARG 89 Cb 0.22 0.02 -0.06 0.00 -0.42 0.00 0.00 29.97 29.73 1pku h ARG 89 CO -0.02 -0.03 0.55 0.82 -1.51 0.00 0.00 179.97 179.79 1pku h ILE 90 N -0.15 1.06 -0.24 1.20 2.04 0.78 -2.68 117.51 119.53 1pku h ILE 90 Ca -0.01 -0.35 -0.02 0.00 1.00 0.00 0.00 64.86 65.49 1pku h ILE 90 Cb 0.12 -0.04 -0.01 0.00 -0.74 0.00 0.00 36.82 36.15 1pku h ILE 90 CO 0.02 0.19 0.09 0.40 0.00 0.00 0.00 178.15 178.84 1pku h ILE 91 N 1.02 1.18 0.00 -0.67 2.04 -0.81 0.46 117.51 120.73 1pku h ILE 91 Ca 0.38 -0.55 0.00 0.00 1.00 0.00 0.00 64.86 65.69 1pku h ILE 91 Cb 0.15 1.09 0.00 0.00 -0.74 0.00 0.00 36.82 37.31 1pku h ILE 91 CO -0.17 0.18 0.00 0.61 0.00 0.00 0.00 178.15 178.77 1pku n GLY 92 N -0.69 1.64 3.72 5.37 0.00 0.06 -0.98 105.19 114.32 1pku n GLY 92 Ca -0.03 -1.94 -0.42 0.00 0.00 0.00 0.00 46.02 43.62 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 1.90 1.68 -0.47 4.61 0.00 -1.26 -4.78 120.51 122.18 1pku n ALA 93 Ca 0.00 0.36 -0.24 0.00 0.00 0.00 0.00 53.44 53.56 1pku n ALA 93 Cb 0.00 -2.32 -0.05 0.00 0.00 0.00 0.00 19.45 17.09 1pku n ALA 93 CO 0.00 0.00 0.00 0.25 0.00 0.00 0.00 177.50 177.75 1pku n THR 94 N 0.61 0.75 0.00 0.00 -2.24 -1.26 -3.97 114.28 108.17 1pku n THR 94 Ca 0.04 -0.53 0.00 0.00 -2.27 0.00 0.00 64.05 61.29 1pku n THR 94 Cb 0.37 -1.89 0.00 0.00 -2.10 0.00 0.00 70.33 66.70 1pku n THR 94 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 1pku n ARG 95 N 6.03 0.00 0.01 -0.78 1.74 -1.26 -4.89 116.66 117.50 1pku n ARG 95 Ca 0.30 0.00 0.23 0.00 -0.77 0.00 0.00 57.85 57.61 1pku n ARG 95 Cb 0.21 0.00 0.71 0.00 -1.02 0.00 0.00 32.46 32.36 1pku n ARG 95 CO 0.00 0.00 0.00 -1.35 -1.52 0.00 0.00 177.63 174.76 1pku h PRO 96 N 0.00 0.00 -0.26 5.56 0.11 -1.81 -2.22 132.00 133.38 1pku h PRO 96 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 66.00 66.11 1pku h PRO 96 Cb 0.00 0.00 0.00 0.00 0.11 0.00 0.00 31.00 31.11 1pku h PRO 96 CO 0.00 0.00 0.00 -2.67 -0.21 0.00 0.00 178.00 175.12 1pku n TRP 97 N -3.77 0.33 -0.08 0.65 2.14 -1.26 -3.62 117.44 111.83 1pku n TRP 97 Ca 0.11 -0.17 0.00 0.00 2.07 0.00 0.00 57.50 59.51 1pku n TRP 97 Cb 0.77 0.00 0.00 0.00 -0.81 0.00 0.00 31.31 31.27 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 0.57 3.34 -2.35 -2.67 1.02 -0.85 -5.04 120.64 114.66 1pku n GLU 98 Ca 0.16 -0.13 -0.41 0.00 -0.02 0.00 0.00 57.16 56.76 1pku n GLU 98 Cb 0.37 -0.55 -0.03 0.00 -0.02 0.00 0.00 31.44 31.21 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 -0.51 3.45 0.38 0.62 0.00 -1.11 -4.78 121.76 119.81 1pku s ALA 99 Ca 0.00 0.99 -0.27 0.00 0.00 0.00 0.00 51.96 52.67 1pku s ALA 99 Cb 0.00 -3.42 -0.10 0.00 0.00 0.00 0.00 23.12 19.60 1pku s ALA 99 CO 0.00 -0.39 1.36 0.00 0.00 0.00 0.00 175.76 176.73 1pku s ALA 100 N -0.18 3.42 0.44 0.00 0.00 -1.26 -4.68 121.76 119.50 1pku s ALA 100 Ca 0.52 1.35 -0.24 0.00 0.00 0.00 0.00 51.96 53.60 1pku s ALA 100 Cb -0.33 -3.53 -0.10 0.00 0.00 0.00 0.00 23.12 19.16 1pku s ALA 100 CO 0.38 -0.86 1.13 -2.30 0.00 0.00 0.00 175.76 174.12 1pku n PRO 101 N 0.42 1.58 -0.42 0.00 -0.02 -1.26 -2.43 135.00 132.87 1pku n PRO 101 Ca 0.02 0.57 0.00 0.00 -2.02 0.00 0.00 63.50 62.07 1pku n PRO 101 Cb 0.42 -2.22 0.00 0.00 -0.02 0.00 0.00 33.50 31.68 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 1.01 0.72 3.97 -1.23 0.00 -1.26 -5.04 105.19 103.36 1pku n GLY 102 Ca 0.09 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.90 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 -2.79 4.63 0.17 2.61 -4.23 -1.02 -4.94 115.64 110.07 1pku s THR 103 Ca 0.00 -1.02 -0.14 0.00 -1.18 0.00 0.00 61.69 59.36 1pku s THR 103 Cb 0.00 -3.61 0.07 0.00 1.34 0.00 0.00 72.50 70.30 1pku s THR 103 CO 0.00 -0.24 1.76 0.40 -0.54 0.00 0.00 174.62 175.99 1pku h ILE 104 N 1.05 0.88 -0.30 2.99 2.04 -0.88 0.20 117.51 123.50 1pku h ILE 104 Ca -0.49 -0.13 -0.16 0.00 1.00 0.00 0.00 64.86 65.09 1pku h ILE 104 Cb 1.24 0.48 -0.01 0.00 -0.74 0.00 0.00 36.82 37.80 1pku h ILE 104 CO 0.57 0.07 -0.44 0.03 0.00 0.00 0.00 178.15 178.38 1pku h ARG 105 N 0.37 0.77 -0.46 2.37 3.08 -1.30 -1.36 114.38 117.85 1pku h ARG 105 Ca 0.21 -0.42 -0.10 0.00 0.07 0.00 0.00 59.98 59.75 1pku h ARG 105 Cb 0.19 0.02 -0.01 0.00 0.08 0.00 0.00 29.97 30.25 1pku h ARG 105 CO -0.20 1.05 -0.08 0.00 -1.07 0.00 0.00 179.97 179.67 1pku h ALA 106 N 0.89 0.63 0.00 0.04 0.00 -1.69 -1.53 119.26 117.60 1pku h ALA 106 Ca 0.04 -0.32 0.00 0.00 0.00 0.00 0.00 54.91 54.63 1pku h ALA 106 Cb 1.00 -0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.63 1pku h ALA 106 CO 0.10 0.51 -0.22 -0.44 0.00 0.00 0.00 179.25 179.19 1pku h ASP 107 N 0.71 0.00 0.00 0.00 3.32 -0.95 -3.42 116.42 116.09 1pku h ASP 107 Ca 0.12 -0.05 0.00 0.00 0.02 0.00 0.00 57.03 57.12 1pku h ASP 107 Cb 0.62 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.17 1pku h ASP 107 CO 0.04 0.03 -0.46 -1.22 -1.72 0.00 0.00 179.24 175.91 1pku n TYR 108 N -2.40 0.00 -4.09 4.55 4.02 -0.52 -5.08 117.16 113.65 1pku n TYR 108 Ca 0.04 0.00 -0.22 0.00 -0.01 0.00 0.00 57.90 57.71 1pku n TYR 108 Cb 0.46 0.00 -0.05 0.00 -0.02 0.00 0.00 39.34 39.72 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 -0.99 3.51 0.00 -0.72 0.00 -0.58 -5.04 121.76 117.94 1pku s ALA 109 Ca 0.00 -1.65 0.00 0.00 0.00 0.00 0.00 51.96 50.31 1pku s ALA 109 Cb 0.00 -0.97 0.00 0.00 0.00 0.00 0.00 23.12 22.15 1pku s ALA 109 CO 0.00 0.13 0.00 1.33 0.00 0.00 0.00 175.76 177.22 1pku n VAL 110 N -1.15 0.00 -4.16 0.00 0.24 -1.26 -4.71 118.33 107.30 1pku n VAL 110 Ca -0.05 0.00 -0.15 0.00 -2.04 0.00 0.00 64.34 62.10 1pku n VAL 110 Cb 0.60 -0.09 -0.11 0.00 -1.47 0.00 0.00 33.84 32.76 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 -1.42 0.80 0.38 7.34 2.02 -1.26 -4.58 118.70 121.97 1pku s GLU 111 Ca 0.00 -1.04 0.08 0.00 0.02 0.00 0.00 54.97 54.02 1pku s GLU 111 Cb 0.00 -0.59 0.77 0.00 0.10 0.00 0.00 34.13 34.41 1pku s GLU 111 CO 0.00 0.11 1.94 0.28 0.02 0.00 0.00 175.26 177.60 1pku h VAL 112 N 3.90 1.16 0.00 2.63 2.07 -1.97 -1.88 116.25 122.17 1pku h VAL 112 Ca -0.38 -0.65 0.00 0.00 0.82 0.00 0.00 66.70 66.49 1pku h VAL 112 Cb 1.19 1.01 0.00 0.00 -1.52 0.00 0.00 31.29 31.97 1pku h VAL 112 CO 0.48 0.22 0.00 0.61 0.02 0.00 0.00 177.57 178.89 1pku n GLY 113 N -1.00 -1.14 2.67 2.17 0.00 -1.26 -3.08 105.19 103.55 1pku n GLY 113 Ca 0.00 -0.12 -0.09 0.00 0.00 0.00 0.00 46.02 45.81 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 -1.28 1.15 -0.02 1.61 5.12 -0.80 -4.92 116.66 117.52 1pku n ARG 114 Ca 0.12 -3.10 0.00 0.00 -1.93 0.00 0.00 57.85 52.94 1pku n ARG 114 Cb 0.21 -1.12 0.01 0.00 -1.16 0.00 0.00 32.46 30.39 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 -0.12 0.83 0.00 0.55 2.04 -0.77 -4.46 115.26 113.33 1pku n ASN 115 Ca 0.08 -2.01 0.00 0.00 -0.44 0.00 0.00 54.58 52.20 1pku n ASN 115 Cb 0.82 -0.37 0.00 0.00 -2.53 0.00 0.00 39.78 37.70 1pku n ASN 115 CO 0.00 0.00 0.00 0.52 -0.44 0.00 0.00 177.26 177.34 1pku n VAL 116 N -0.11 0.00 -3.78 3.53 0.31 -1.26 -4.80 118.33 112.22 1pku n VAL 116 Ca 0.01 0.00 -0.12 0.00 -0.01 0.00 0.00 64.34 64.22 1pku n VAL 116 Cb 0.20 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.05 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 0.08 0.03 2.52 2.07 -1.26 -1.78 121.20 122.86 1pku s ILE 117 Ca 0.00 -0.67 0.07 0.00 -1.41 0.00 0.00 60.65 58.65 1pku s ILE 117 Cb 0.00 -0.83 -0.02 0.00 0.13 0.00 0.00 42.46 41.74 1pku s ILE 117 CO 0.00 -0.37 -0.22 -2.28 -1.91 0.00 0.00 174.94 170.17 1pku s HIS 118 N -2.18 1.91 0.01 3.50 5.65 0.21 -4.93 115.29 119.46 1pku s HIS 118 Ca -0.08 -0.37 -0.01 0.00 0.25 0.00 0.00 55.06 54.85 1pku s HIS 118 Cb -0.02 -1.16 -0.01 0.00 -1.18 0.00 0.00 32.58 30.20 1pku s HIS 118 CO -0.01 0.06 -0.00 0.20 -0.65 0.00 0.00 174.74 174.34 1pku s GLY 119 N -0.99 0.14 0.26 1.59 0.00 -1.26 -0.31 107.32 106.75 1pku s GLY 119 Ca 0.08 -0.33 -0.31 0.00 0.00 0.00 0.00 44.72 44.17 1pku s GLY 119 CO 0.01 -0.38 1.46 1.44 0.00 0.00 0.00 173.10 175.63 1pku n SER 120 N 2.12 3.11 0.15 1.64 7.64 -1.06 -4.90 113.62 122.33 1pku n SER 120 Ca -0.20 1.15 0.12 0.00 1.01 0.00 0.00 58.87 60.95 1pku n SER 120 Cb 0.57 -1.49 0.08 0.00 -1.01 0.00 0.00 64.21 62.36 1pku n SER 120 CO 0.00 0.00 0.00 -2.24 -3.01 0.00 0.00 175.04 169.79 1pku h ASP 121 N 4.27 0.00 -5.52 6.43 2.03 -1.91 -3.44 116.42 118.27 1pku h ASP 121 Ca -0.46 -0.01 -0.21 0.00 -0.73 0.00 0.00 57.03 55.62 1pku h ASP 121 Cb 1.26 0.00 -0.13 0.00 -0.83 0.00 0.00 39.33 39.63 1pku h ASP 121 CO 0.76 0.00 -0.46 -0.94 -1.03 0.00 0.00 179.24 177.57 1pku s SER 122 N -5.67 0.25 0.22 4.15 1.04 -1.26 -4.95 113.70 107.48 1pku s SER 122 Ca 0.03 -1.31 -0.01 0.00 0.48 0.00 0.00 55.95 55.14 1pku s SER 122 Cb 0.08 0.46 0.20 0.00 0.10 0.00 0.00 66.02 66.86 1pku s SER 122 CO 0.74 -0.96 1.56 -0.37 0.98 0.00 0.00 173.24 175.19 1pku h VAL 123 N 2.46 1.32 -0.03 5.02 -1.51 -1.93 -1.36 116.25 120.21 1pku h VAL 123 Ca -0.32 -1.70 -0.24 0.00 -1.23 0.00 0.00 66.70 63.21 1pku h VAL 123 Cb 1.25 1.70 0.01 0.00 -2.13 0.00 0.00 31.29 32.11 1pku h VAL 123 CO 0.47 0.53 -0.93 0.44 -1.23 0.00 0.00 177.57 176.84 1pku h ASP 124 N 0.40 0.73 1.07 4.19 3.45 -1.96 -2.56 116.42 121.74 1pku h ASP 124 Ca 0.02 -0.56 0.00 0.00 0.43 0.00 0.00 57.03 56.93 1pku h ASP 124 Cb 0.99 -0.22 0.00 0.00 -0.56 0.00 0.00 39.33 39.54 1pku h ASP 124 CO 0.09 1.35 0.00 0.78 -1.57 0.00 0.00 179.24 179.89 1pku h ASN 125 N 0.35 0.00 0.78 6.45 2.35 -1.95 -1.48 115.58 122.08 1pku h ASN 125 Ca -0.09 0.00 -0.04 0.00 -0.55 0.00 0.00 56.30 55.62 1pku h ASN 125 Cb 1.56 0.00 0.01 0.00 0.05 0.00 0.00 38.32 39.94 1pku h ASN 125 CO 0.17 0.00 -0.38 1.23 -1.65 0.00 0.00 177.43 176.81 1pku h GLY 126 N 2.23 -1.10 1.01 2.83 0.00 -0.86 -0.10 103.07 107.08 1pku h GLY 126 Ca 0.00 0.41 0.09 0.00 0.00 0.00 0.00 47.33 47.83 1pku h GLY 126 CO 0.00 -0.40 0.44 0.50 0.00 0.00 0.00 176.54 177.08 1pku h LYS 127 N -1.26 0.54 -0.14 4.80 1.57 -1.21 -0.19 116.57 120.69 1pku h LYS 127 Ca -0.11 -0.03 -0.03 0.00 -1.87 0.00 0.00 60.65 58.61 1pku h LYS 127 Cb 0.81 -0.12 -0.00 0.00 0.08 0.00 0.00 32.23 33.00 1pku h LYS 127 CO 0.18 0.36 -0.02 -0.22 -0.57 0.00 0.00 179.45 179.17 1pku h LYS 128 N 0.56 0.27 -0.27 3.15 3.64 -1.12 -0.83 116.57 121.96 1pku h LYS 128 Ca 0.30 -0.10 -0.05 0.00 -1.27 0.00 0.00 60.65 59.54 1pku h LYS 128 Cb 0.45 -0.02 -0.01 0.00 -0.41 0.00 0.00 32.23 32.24 1pku h LYS 128 CO -0.10 0.53 -0.02 0.93 -2.27 0.00 0.00 179.45 178.53 1pku h GLU 129 N -0.02 0.50 -0.34 1.90 5.08 -0.47 -2.62 114.58 118.61 1pku h GLU 129 Ca 0.04 -0.17 0.04 0.00 -1.00 0.00 0.00 59.36 58.27 1pku h GLU 129 Cb 0.43 -0.04 -0.04 0.00 0.50 0.00 0.00 28.75 29.60 1pku h GLU 129 CO 0.01 0.67 0.10 0.82 -1.00 0.00 0.00 179.01 179.61 1pku h ILE 130 N 0.27 0.88 0.00 3.13 2.04 -1.03 0.48 117.51 123.28 1pku h ILE 130 Ca 0.08 -0.08 -0.00 0.00 1.00 0.00 0.00 64.86 65.85 1pku h ILE 130 Cb 0.46 0.62 -0.00 0.00 -0.74 0.00 0.00 36.82 37.16 1pku h ILE 130 CO 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 178.15 178.19 1pku h ALA 131 N 1.23 1.11 0.16 1.87 0.00 -1.09 0.28 119.26 122.82 1pku h ALA 131 Ca 0.16 -0.02 -0.36 0.00 0.00 0.00 0.00 54.91 54.69 1pku h ALA 131 Cb 0.15 -0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.93 1pku h ALA 131 CO -0.18 0.02 -1.85 1.25 0.00 0.00 0.00 179.25 178.49 1pku h LEU 132 N 0.00 0.54 0.00 0.00 7.12 -0.62 -3.33 115.31 119.01 1pku h LEU 132 Ca -0.00 -0.95 -0.08 0.00 0.13 0.00 0.00 57.88 56.98 1pku h LEU 132 Cb 0.13 -0.17 -0.02 0.00 -0.53 0.00 0.00 40.66 40.07 1pku h LEU 132 CO 0.00 1.82 -1.52 0.79 -0.13 0.00 0.00 178.44 179.40 1pku n TRP 133 N -3.56 0.63 -3.06 1.25 7.02 -0.04 -4.55 117.44 115.13 1pku n TRP 133 Ca -0.28 0.19 -0.25 0.00 -1.02 0.00 0.00 57.50 56.15 1pku n TRP 133 Cb 1.06 -0.88 -0.04 0.00 -2.42 0.00 0.00 31.31 29.03 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 -2.63 2.95 0.19 -5.99 3.01 0.96 -4.84 117.46 111.12 1pku n PHE 134 Ca -0.07 -3.96 0.05 0.00 1.01 0.00 0.00 57.45 54.48 1pku n PHE 134 Cb 0.70 -0.48 0.39 0.00 -0.01 0.00 0.00 39.48 40.09 1pku n PHE 134 CO 0.00 0.00 0.00 -1.00 1.01 0.00 0.00 176.76 176.77 1pku h PRO 135 N 3.14 0.00 0.00 -1.08 0.13 -1.74 -2.41 132.00 130.04 1pku h PRO 135 Ca 0.13 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.26 1pku h PRO 135 Cb 0.64 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.77 1pku h PRO 135 CO 0.73 0.35 0.00 -0.85 -0.23 0.00 0.00 178.00 178.01 1pku n GLU 136 N -3.86 0.21 0.00 0.86 0.00 -1.26 -4.97 120.64 111.62 1pku n GLU 136 Ca -0.01 0.15 0.00 0.00 0.00 0.00 0.00 57.16 57.29 1pku n GLU 136 Cb 0.42 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.36 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 -0.06 -3.91 3.58 -1.84 0.00 -0.91 -5.06 105.19 96.99 1pku n GLY 137 Ca 0.07 -2.14 -0.27 0.00 0.00 0.00 0.00 46.02 43.69 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 2.80 0.21 0.99 1.43 -1.26 -4.90 118.68 117.94 1pku s LEU 138 Ca 0.00 -1.24 -0.25 0.00 -1.03 0.00 0.00 54.13 51.61 1pku s LEU 138 Cb 0.00 -0.99 -0.08 0.00 0.03 0.00 0.00 46.19 45.15 1pku s LEU 138 CO 0.00 -0.29 0.81 0.00 0.23 0.00 0.00 176.35 177.10 1pku s ALA 139 N -2.64 3.39 -0.04 4.21 0.00 0.19 -5.02 121.76 121.85 1pku s ALA 139 Ca 0.34 0.37 0.05 0.00 0.00 0.00 0.00 51.96 52.72 1pku s ALA 139 Cb 0.05 -2.99 -0.02 0.00 0.00 0.00 0.00 23.12 20.15 1pku s ALA 139 CO 0.17 0.27 -0.17 -1.83 0.00 0.00 0.00 175.76 174.20 1pku s GLU 140 N -1.46 2.39 -0.14 0.00 -1.05 -1.26 -4.70 118.70 112.47 1pku s GLU 140 Ca 0.40 -0.77 -0.31 0.00 -0.15 0.00 0.00 54.97 54.15 1pku s GLU 140 Cb -0.21 -2.29 0.13 0.00 -0.44 0.00 0.00 34.13 31.32 1pku s GLU 140 CO 0.25 0.60 1.05 1.67 0.95 0.00 0.00 175.26 179.79 1pku s TRP 141 N -0.71 -0.28 -0.22 4.83 1.48 -1.26 -5.15 118.94 117.62 1pku s TRP 141 Ca 0.11 0.35 -0.04 0.00 -1.06 0.00 0.00 56.10 55.47 1pku s TRP 141 Cb -0.10 0.49 -0.01 0.00 -1.16 0.00 0.00 33.47 32.69 1pku s TRP 141 CO 0.00 -0.33 -0.04 1.03 -4.06 0.00 0.00 176.95 173.55 1pku s ARG 142 N -1.88 3.36 0.23 3.25 0.52 -1.26 -5.09 118.95 118.08 1pku s ARG 142 Ca 0.03 -0.63 -0.30 0.00 -0.52 0.00 0.00 55.73 54.31 1pku s ARG 142 Cb -0.01 -3.01 -0.09 0.00 0.52 0.00 0.00 34.95 32.37 1pku s ARG 142 CO -0.03 -0.20 1.15 0.45 0.02 0.00 0.00 175.30 176.69 1pku s SER 143 N 1.48 7.16 0.00 0.23 0.15 -1.26 -4.90 113.70 116.55 1pku s SER 143 Ca 0.06 2.26 0.16 0.00 0.70 0.00 0.00 55.95 59.13 1pku s SER 143 Cb -0.14 -2.62 0.80 0.00 -1.71 0.00 0.00 66.02 62.35 1pku s SER 143 CO -0.03 -0.27 1.49 0.59 1.20 0.00 0.00 173.24 176.21 1pku n ASN 144 N 1.86 0.00 -0.78 5.45 4.13 -1.26 -2.08 115.26 122.59 1pku n ASN 144 Ca 0.02 0.16 0.12 0.00 1.68 0.00 0.00 54.58 56.55 1pku n ASN 144 Cb 0.45 -0.34 0.13 0.00 -1.54 0.00 0.00 39.78 38.48 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 2.55 -0.18 3.41 4.77 -1.26 -4.60 117.00 120.35 1pku n LEU 145 Ca 0.07 -0.87 -0.06 0.00 -0.03 0.00 0.00 56.01 55.12 1pku n LEU 145 Cb 0.14 -0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.23 1pku n LEU 145 CO 0.13 0.43 0.63 -0.74 -1.33 0.00 0.00 177.39 176.51 1pku h HIS 146 N 3.83 -0.95 0.00 -1.77 2.76 -1.81 0.36 115.15 117.57 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 0.87 0.50 0.00 0.00 1.55 0.00 0.00 27.41 30.33 1pku h HIS 146 CO 0.00 -0.39 0.18 -1.00 -1.30 0.00 0.00 177.93 175.43 1pku h PRO 147 N -0.19 0.00 -0.02 5.26 0.13 -1.84 0.31 132.00 135.65 1pku h PRO 147 Ca 0.21 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.34 1pku h PRO 147 Cb 0.55 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.68 1pku h PRO 147 CO -0.64 0.00 -0.29 0.91 -0.23 0.00 0.00 178.00 177.74 1pku n TRP 148 N -2.66 0.00 -0.07 1.56 7.02 0.12 -4.36 117.44 119.05 1pku n TRP 148 Ca -0.02 0.00 -0.08 0.00 -1.02 0.00 0.00 57.50 56.38 1pku n TRP 148 Cb 0.23 0.00 -0.10 0.00 -2.42 0.00 0.00 31.31 29.02 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 0.48 0.95 -4.00 -0.99 5.41 0.94 -5.08 119.36 117.07 1pku n ILE 149 Ca 0.11 -0.53 -0.00 0.00 1.00 0.00 0.00 62.75 63.32 1pku n ILE 149 Cb 0.51 -0.75 -0.00 0.00 -0.71 0.00 0.00 39.64 38.68 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 -2.63 0.00 -0.17 1.39 4.02 -0.24 -5.09 117.16 114.44 1pku n TYR 150 Ca -0.24 -0.02 0.00 0.00 -0.01 0.00 0.00 57.90 57.62 1pku n TYR 150 Cb 0.92 -0.00 0.00 0.00 -0.02 0.00 0.00 39.34 40.24 1pku n TYR 150 CO 0.00 0.00 0.00 -1.91 -1.01 0.00 0.00 176.86 173.94