#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 1.74 -1.80 -0.14 2.81 -1.26 -3.81 117.12 114.67 1pku n MET 4 Ca 0.00 -3.24 -0.40 0.00 -1.81 0.00 0.00 57.70 52.26 1pku n MET 4 Cb 0.00 -1.74 0.02 0.00 -0.71 0.00 0.00 33.22 30.79 1pku n MET 4 CO 0.00 0.00 0.00 -2.00 1.51 0.00 0.00 175.97 175.48 1pku s GLU 5 N -3.25 3.58 0.09 0.03 2.12 -1.26 -4.70 118.70 115.30 1pku s GLU 5 Ca 0.42 2.38 0.07 0.00 0.36 0.00 0.00 54.97 58.20 1pku s GLU 5 Cb 0.39 -2.57 -0.03 0.00 0.26 0.00 0.00 34.13 32.18 1pku s GLU 5 CO -0.03 -0.89 -0.18 -0.65 -0.54 0.00 0.00 175.26 172.97 1pku s GLN 6 N -2.54 1.00 0.00 4.30 -0.21 -1.26 -0.19 119.66 120.76 1pku s GLN 6 Ca 0.63 -1.06 0.02 0.00 0.02 0.00 0.00 55.36 54.98 1pku s GLN 6 Cb -0.43 -1.15 -0.01 0.00 1.00 0.00 0.00 33.01 32.42 1pku s GLN 6 CO 0.55 0.27 -0.07 0.45 -2.12 0.00 0.00 175.29 174.36 1pku s SER 7 N -1.79 0.85 -0.24 5.90 0.15 0.06 -4.69 113.70 113.93 1pku s SER 7 Ca 0.03 -0.21 -0.20 0.00 0.70 0.00 0.00 55.95 56.28 1pku s SER 7 Cb -0.10 -0.07 -0.02 0.00 -1.71 0.00 0.00 66.02 64.12 1pku s SER 7 CO 0.03 0.03 0.59 0.12 1.20 0.00 0.00 173.24 175.21 1pku s PHE 8 N -0.39 3.30 -0.09 3.44 5.36 -1.26 -1.38 117.98 126.97 1pku s PHE 8 Ca 0.01 0.78 0.04 0.00 -0.96 0.00 0.00 56.93 56.80 1pku s PHE 8 Cb -0.04 -2.78 -0.00 0.00 -0.34 0.00 0.00 43.02 39.85 1pku s PHE 8 CO -0.00 -0.26 -0.24 0.42 -1.46 0.00 0.00 175.22 173.68 1pku s ILE 9 N 2.25 2.13 -0.03 3.12 -1.09 -0.46 -1.81 121.20 125.31 1pku s ILE 9 Ca 0.25 -1.01 0.02 0.00 -2.23 0.00 0.00 60.65 57.67 1pku s ILE 9 Cb -0.16 -1.80 0.01 0.00 -1.58 0.00 0.00 42.46 38.94 1pku s ILE 9 CO 0.09 0.56 -0.06 -0.32 -1.23 0.00 0.00 174.94 173.98 1pku s MET 10 N 0.16 0.75 -0.40 2.79 -2.45 -0.56 -0.25 119.30 119.34 1pku s MET 10 Ca -0.13 -0.17 -0.22 0.00 -1.25 0.00 0.00 55.69 53.92 1pku s MET 10 Cb -0.16 -0.74 0.02 0.00 1.25 0.00 0.00 34.83 35.19 1pku s MET 10 CO 0.07 0.02 0.72 0.42 1.05 0.00 0.00 175.02 177.30 1pku s ILE 11 N 0.47 4.76 1.04 10.11 1.01 0.43 -1.38 121.20 137.63 1pku s ILE 11 Ca -0.06 0.52 -0.12 0.00 0.00 0.00 0.00 60.65 61.00 1pku s ILE 11 Cb -0.10 -4.22 0.21 0.00 0.01 0.00 0.00 42.46 38.37 1pku s ILE 11 CO 0.00 -0.53 1.08 -0.54 0.00 0.00 0.00 174.94 174.95 1pku s LYS 12 N 3.03 0.05 0.27 2.79 1.02 -0.43 -1.86 119.74 124.60 1pku s LYS 12 Ca 0.28 1.11 0.01 0.00 0.02 0.00 0.00 55.97 57.38 1pku s LYS 12 Cb -0.13 -1.65 0.60 0.00 -0.52 0.00 0.00 37.83 36.13 1pku s LYS 12 CO 0.19 -3.15 1.75 -1.35 -0.92 0.00 0.00 175.35 171.87 1pku h PRO 13 N -2.22 0.60 0.00 -1.68 0.11 -1.81 0.10 132.00 127.09 1pku h PRO 13 Ca -0.53 -0.04 -0.03 0.00 0.11 0.00 0.00 66.00 65.51 1pku h PRO 13 Cb 1.30 -0.13 -0.00 0.00 0.11 0.00 0.00 31.00 32.27 1pku h PRO 13 CO 0.47 0.39 -0.14 0.38 -0.21 0.00 0.00 178.00 178.90 1pku h ASP 14 N 0.61 0.00 0.06 -2.05 2.03 -1.88 -1.37 116.42 113.83 1pku h ASP 14 Ca 0.50 0.00 -0.13 0.00 -0.73 0.00 0.00 57.03 56.67 1pku h ASP 14 Cb 0.76 0.00 -0.01 0.00 -0.83 0.00 0.00 39.33 39.25 1pku h ASP 14 CO -0.39 0.14 -0.43 1.23 -1.03 0.00 0.00 179.24 178.76 1pku h GLY 15 N 1.08 0.49 1.42 7.15 0.00 -0.94 -2.39 103.07 109.87 1pku h GLY 15 Ca -0.00 -0.50 -0.26 0.00 0.00 0.00 0.00 47.33 46.57 1pku h GLY 15 CO 0.02 0.45 -1.07 -2.08 0.00 0.00 0.00 176.54 173.86 1pku h VAL 16 N 0.37 1.36 -0.10 4.60 2.07 -1.10 -2.62 116.25 120.84 1pku h VAL 16 Ca 0.03 -2.48 -0.09 0.00 0.82 0.00 0.00 66.70 64.98 1pku h VAL 16 Cb 0.90 2.54 -0.01 0.00 -1.52 0.00 0.00 31.29 33.20 1pku h VAL 16 CO 0.08 0.75 -0.33 1.56 0.02 0.00 0.00 177.57 179.64 1pku h GLN 17 N 0.26 0.19 -0.71 1.57 1.08 -1.20 -2.98 115.11 113.32 1pku h GLN 17 Ca -0.12 -0.07 0.00 0.00 -1.45 0.00 0.00 58.65 57.01 1pku h GLN 17 Cb 1.73 -0.01 0.00 0.00 -0.05 0.00 0.00 27.48 29.15 1pku h GLN 17 CO 0.19 0.51 0.00 0.54 -0.95 0.00 0.00 178.83 179.12 1pku n ARG 18 N -4.10 3.47 -3.75 1.46 1.74 -0.91 -4.94 116.66 109.64 1pku n ARG 18 Ca -0.01 -2.06 -0.23 0.00 -0.77 0.00 0.00 57.85 54.78 1pku n ARG 18 Cb 0.41 -1.96 0.02 0.00 -1.02 0.00 0.00 32.46 29.91 1pku n ARG 18 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1pku n GLY 19 N 0.48 -0.37 0.42 -0.13 0.00 -1.12 -4.92 105.19 99.55 1pku n GLY 19 Ca 0.18 0.18 0.04 0.00 0.00 0.00 0.00 46.02 46.42 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 -4.26 2.40 0.19 0.99 4.77 -0.99 -4.76 117.00 115.34 1pku n LEU 20 Ca -0.28 -1.75 -0.14 0.00 -0.03 0.00 0.00 56.01 53.81 1pku n LEU 20 Cb 0.67 -0.12 -0.07 0.00 -2.33 0.00 0.00 43.42 41.57 1pku n LEU 20 CO 0.70 0.58 0.73 0.40 -1.33 0.00 0.00 177.39 178.47 1pku h ILE 21 N 1.45 0.58 -0.17 -0.08 2.04 -1.90 -1.25 117.51 118.18 1pku h ILE 21 Ca 0.00 0.00 -0.14 0.00 1.00 0.00 0.00 64.86 65.72 1pku h ILE 21 Cb 0.58 0.58 -0.01 0.00 -0.74 0.00 0.00 36.82 37.23 1pku h ILE 21 CO 0.00 0.00 -0.50 1.23 0.00 0.00 0.00 178.15 178.88 1pku h GLY 22 N -0.48 0.50 1.17 5.37 0.00 -1.97 -1.56 103.07 106.09 1pku h GLY 22 Ca -0.03 -0.55 -0.05 0.00 0.00 0.00 0.00 47.33 46.71 1pku h GLY 22 CO 0.01 0.50 0.26 -0.55 0.00 0.00 0.00 176.54 176.76 1pku h ASP 23 N 0.36 0.97 -0.06 0.19 3.32 -1.83 -0.24 116.42 119.14 1pku h ASP 23 Ca 0.02 -0.15 -0.09 0.00 0.02 0.00 0.00 57.03 56.82 1pku h ASP 23 Cb 1.00 -0.25 0.00 0.00 0.22 0.00 0.00 39.33 40.30 1pku h ASP 23 CO 0.09 0.88 -0.32 0.40 -1.72 0.00 0.00 179.24 178.58 1pku h ILE 24 N 1.03 1.43 -0.51 0.35 2.04 -1.15 -3.07 117.51 117.63 1pku h ILE 24 Ca 0.23 -1.74 -0.01 0.00 1.00 0.00 0.00 64.86 64.34 1pku h ILE 24 Cb 0.23 2.37 -0.03 0.00 -0.74 0.00 0.00 36.82 38.65 1pku h ILE 24 CO -0.02 0.50 0.30 0.40 0.00 0.00 0.00 178.15 179.33 1pku h ILE 25 N -0.19 1.15 -0.20 -0.67 2.04 -1.12 -1.37 117.51 117.16 1pku h ILE 25 Ca -0.02 -0.36 -0.07 0.00 1.00 0.00 0.00 64.86 65.41 1pku h ILE 25 Cb 0.97 0.44 -0.01 0.00 -0.74 0.00 0.00 36.82 37.48 1pku h ILE 25 CO 0.07 0.16 -0.20 0.28 0.00 0.00 0.00 178.15 178.46 1pku h SER 26 N 0.71 0.33 -0.56 1.72 0.02 -1.07 -1.79 113.55 112.92 1pku h SER 26 Ca 0.18 -0.09 -0.05 0.00 -0.84 0.00 0.00 61.79 60.99 1pku h SER 26 Cb -0.01 -0.09 -0.02 0.00 0.14 0.00 0.00 62.40 62.42 1pku h SER 26 CO -0.03 0.55 0.15 -0.09 -1.14 0.00 0.00 176.83 176.26 1pku h ARG 27 N 0.31 0.89 0.00 3.45 2.43 -1.15 0.15 114.38 120.46 1pku h ARG 27 Ca 0.05 -0.21 -0.07 0.00 -0.81 0.00 0.00 59.98 58.94 1pku h ARG 27 Cb 0.53 -0.12 -0.01 0.00 -0.42 0.00 0.00 29.97 29.96 1pku h ARG 27 CO 0.04 0.82 -0.35 0.74 -1.51 0.00 0.00 179.97 179.71 1pku h PHE 28 N 0.79 0.00 0.21 2.20 -1.00 -1.28 -2.89 116.94 114.97 1pku h PHE 28 Ca 0.18 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.95 1pku h PHE 28 Cb 0.33 0.00 0.00 0.00 3.61 0.00 0.00 35.95 39.89 1pku h PHE 28 CO 0.02 0.35 -0.10 0.93 -1.61 0.00 0.00 178.31 177.90 1pku h GLU 29 N 0.00 -0.27 -0.41 1.51 5.08 -0.96 -3.00 114.58 116.53 1pku h GLU 29 Ca -0.00 0.02 0.12 0.00 -1.00 0.00 0.00 59.36 58.49 1pku h GLU 29 Cb 1.13 0.06 -0.02 0.00 0.50 0.00 0.00 28.75 30.42 1pku h GLU 29 CO 0.05 0.11 0.35 0.87 -1.00 0.00 0.00 179.01 179.39 1pku h LYS 30 N -0.91 0.00 -0.29 2.33 1.79 -1.05 -0.67 116.57 117.78 1pku h LYS 30 Ca -0.03 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.43 1pku h LYS 30 Cb 0.50 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 31.13 1pku h LYS 30 CO 0.05 0.00 0.13 -0.22 -1.08 0.00 0.00 179.45 178.32 1pku h LYS 31 N 0.00 0.42 0.00 3.15 1.63 -1.50 -3.47 116.57 116.80 1pku h LYS 31 Ca 0.20 -0.07 0.00 0.00 -0.85 0.00 0.00 60.65 59.93 1pku h LYS 31 Cb 0.90 -0.07 0.00 0.00 -0.60 0.00 0.00 32.23 32.46 1pku h LYS 31 CO -0.00 0.42 0.00 0.41 -3.45 0.00 0.00 179.45 176.83 1pku n GLY 32 N -0.79 0.99 3.86 5.01 0.00 -0.26 -5.12 105.19 108.87 1pku n GLY 32 Ca -0.02 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.69 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 -1.73 3.52 -0.18 1.61 0.08 -1.14 -5.00 117.98 115.13 1pku s PHE 33 Ca 0.00 1.33 -0.08 0.00 0.12 0.00 0.00 56.93 58.30 1pku s PHE 33 Cb 0.00 -2.71 -0.04 0.00 -0.57 0.00 0.00 43.02 39.70 1pku s PHE 33 CO 0.00 -0.45 0.07 0.71 -0.10 0.00 0.00 175.22 175.45 1pku s TYR 34 N -2.79 3.27 -0.28 0.36 4.12 -0.59 -4.63 117.35 116.80 1pku s TYR 34 Ca 0.56 0.09 -0.29 0.00 0.02 0.00 0.00 57.07 57.46 1pku s TYR 34 Cb -0.10 -2.09 0.00 0.00 -1.52 0.00 0.00 41.96 38.25 1pku s TYR 34 CO 0.40 0.16 1.20 -1.17 0.02 0.00 0.00 175.55 176.16 1pku s LEU 35 N 0.37 3.97 -0.03 -1.29 0.20 -1.26 -0.23 118.68 120.41 1pku s LEU 35 Ca 0.04 1.25 0.18 0.00 0.69 0.00 0.00 54.13 56.28 1pku s LEU 35 Cb -0.12 -3.54 -0.28 0.00 -0.43 0.00 0.00 46.19 41.82 1pku s LEU 35 CO -0.00 -0.93 0.38 0.54 -0.29 0.00 0.00 176.35 176.06 1pku n ARG 36 N 6.97 0.56 -3.63 1.98 3.00 0.16 -4.95 116.66 120.74 1pku n ARG 36 Ca 0.13 -0.16 -0.15 0.00 -0.01 0.00 0.00 57.85 57.67 1pku n ARG 36 Cb 0.46 -1.43 -0.07 0.00 0.00 0.00 0.00 32.46 31.43 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 -4.08 -0.48 -0.21 -0.13 0.00 -1.03 -1.25 107.32 100.14 1pku s GLY 37 Ca -0.07 1.57 -0.25 0.00 0.00 0.00 0.00 44.72 45.98 1pku s GLY 37 CO 0.74 1.29 0.66 -0.29 0.00 0.00 0.00 173.10 175.51 1pku s MET 38 N -0.19 0.83 -0.28 2.90 1.75 -1.26 -0.91 119.30 122.15 1pku s MET 38 Ca -0.04 0.77 -0.19 0.00 -1.25 0.00 0.00 55.69 54.98 1pku s MET 38 Cb -0.03 0.40 0.12 0.00 2.84 0.00 0.00 34.83 38.16 1pku s MET 38 CO 0.04 -0.14 0.90 -1.59 -0.65 0.00 0.00 175.02 173.57 1pku s LYS 39 N 0.01 0.54 -0.31 4.11 -2.85 -0.60 -5.00 119.74 115.63 1pku s LYS 39 Ca -0.03 0.82 -0.18 0.00 -1.00 0.00 0.00 55.97 55.58 1pku s LYS 39 Cb -0.04 0.17 -0.01 0.00 -2.06 0.00 0.00 37.83 35.89 1pku s LYS 39 CO 0.03 -0.09 0.53 0.12 0.10 0.00 0.00 175.35 176.03 1pku s PHE 40 N 1.03 3.21 0.32 1.78 5.36 -1.26 -1.68 117.98 126.75 1pku s PHE 40 Ca -0.05 0.41 0.00 0.00 -0.96 0.00 0.00 56.93 56.33 1pku s PHE 40 Cb -0.04 -2.86 -0.01 0.00 -0.34 0.00 0.00 43.02 39.76 1pku s PHE 40 CO -0.12 -0.44 0.38 0.00 -1.46 0.00 0.00 175.22 173.58 1pku s MET 41 N 2.40 1.78 -0.18 10.12 0.23 -0.80 -4.98 119.30 127.87 1pku s MET 41 Ca 0.21 -1.81 -0.02 0.00 -1.03 0.00 0.00 55.69 53.04 1pku s MET 41 Cb -0.15 0.39 -0.01 0.00 -1.53 0.00 0.00 34.83 33.53 1pku s MET 41 CO 0.12 -0.70 -0.10 -0.80 -2.03 0.00 0.00 175.02 171.50 1pku s ASN 42 N -3.26 4.03 0.18 -1.18 -0.87 -1.26 -1.29 114.94 111.28 1pku s ASN 42 Ca 0.34 -0.39 -0.29 0.00 -1.57 0.00 0.00 52.86 50.95 1pku s ASN 42 Cb 0.01 -1.65 -0.08 0.00 -0.02 0.00 0.00 41.25 39.51 1pku s ASN 42 CO 0.21 0.06 0.91 -0.69 -2.57 0.00 0.00 177.10 175.03 1pku s VAL 43 N 0.96 4.29 0.23 1.60 1.01 -1.26 -5.04 120.40 122.19 1pku s VAL 43 Ca -0.01 2.00 -0.16 0.00 0.00 0.00 0.00 61.98 63.80 1pku s VAL 43 Cb -0.15 -4.29 -0.08 0.00 0.00 0.00 0.00 36.38 31.87 1pku s VAL 43 CO -0.01 0.44 0.67 -0.70 0.00 0.00 0.00 175.10 175.50 1pku s GLU 44 N -0.74 4.09 0.22 2.72 -6.30 -1.26 -4.70 118.70 112.73 1pku s GLU 44 Ca 0.42 0.68 -0.07 0.00 -2.50 0.00 0.00 54.97 53.49 1pku s GLU 44 Cb -0.24 -2.76 0.32 0.00 0.00 0.00 0.00 34.13 31.44 1pku s GLU 44 CO 0.30 0.35 1.80 -0.09 0.02 0.00 0.00 175.26 177.64 1pku h ARG 45 N 3.10 0.67 -0.73 4.30 2.43 -1.96 -0.26 114.38 121.92 1pku h ARG 45 Ca -0.48 -0.04 -0.05 0.00 -0.81 0.00 0.00 59.98 58.60 1pku h ARG 45 Cb 1.19 -0.15 -0.03 0.00 -0.42 0.00 0.00 29.97 30.55 1pku h ARG 45 CO 0.66 0.44 0.27 0.77 -1.51 0.00 0.00 179.97 180.60 1pku h SER 46 N 0.69 1.02 -0.05 -3.80 0.02 -2.00 -1.59 113.55 107.85 1pku h SER 46 Ca 0.34 -0.17 -0.00 0.00 -0.84 0.00 0.00 61.79 61.12 1pku h SER 46 Cb 0.30 -0.27 -0.00 0.00 0.14 0.00 0.00 62.40 62.57 1pku h SER 46 CO -0.23 0.93 0.02 0.15 -1.14 0.00 0.00 176.83 176.56 1pku h PHE 47 N 1.08 0.08 -0.69 3.45 3.57 -1.74 -2.20 116.94 120.49 1pku h PHE 47 Ca 0.24 -0.01 0.08 0.00 3.53 0.00 0.00 57.97 61.81 1pku h PHE 47 Cb 0.24 -0.02 -0.06 0.00 2.79 0.00 0.00 35.95 38.89 1pku h PHE 47 CO 0.02 0.22 0.36 0.00 -2.23 0.00 0.00 178.31 176.69 1pku h ALA 48 N 0.85 0.94 -0.16 2.41 0.00 -0.86 -0.43 119.26 122.00 1pku h ALA 48 Ca 0.02 0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.00 1pku h ALA 48 Cb 0.18 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.84 1pku h ALA 48 CO -0.00 0.01 -0.08 1.96 0.00 0.00 0.00 179.25 181.13 1pku h GLN 49 N 0.65 -0.06 -0.12 0.00 4.20 -1.04 -1.69 115.11 117.04 1pku h GLN 49 Ca 0.32 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 59.04 1pku h GLN 49 Cb 0.27 0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.06 1pku h GLN 49 CO -0.22 -0.04 0.07 0.37 -0.67 0.00 0.00 178.83 178.34 1pku h GLN 50 N -0.06 0.16 -0.26 1.46 5.75 -0.72 -0.63 115.11 120.81 1pku h GLN 50 Ca 0.09 -0.01 0.08 0.00 -0.15 0.00 0.00 58.65 58.65 1pku h GLN 50 Cb 0.20 -0.03 -0.01 0.00 1.07 0.00 0.00 27.48 28.70 1pku h GLN 50 CO -0.20 0.14 0.34 1.25 -2.65 0.00 0.00 178.83 177.70 1pku h HIS 51 N 0.14 0.00 -0.22 3.99 2.76 -0.73 0.25 115.15 121.33 1pku h HIS 51 Ca 0.04 0.00 -0.01 0.00 -2.20 0.00 0.00 60.37 58.21 1pku h HIS 51 Cb 0.02 0.00 -0.00 0.00 1.55 0.00 0.00 27.41 28.97 1pku h HIS 51 CO -0.06 0.00 -0.00 0.66 -1.30 0.00 0.00 177.93 177.23 1pku n TYR 52 N -3.60 0.81 -0.26 5.26 4.01 -0.67 -4.77 117.16 117.94 1pku n TYR 52 Ca 0.04 -0.93 0.07 0.00 -0.16 0.00 0.00 57.90 56.92 1pku n TYR 52 Cb 0.47 -0.30 0.20 0.00 -0.31 0.00 0.00 39.34 39.40 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 1.49 0.99 0.00 -0.72 0.00 0.10 -1.05 119.26 120.07 1pku h ALA 53 Ca 0.01 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.11 1pku h ALA 53 Cb 1.39 0.26 0.00 0.00 0.00 0.00 0.00 17.79 19.44 1pku h ALA 53 CO 0.20 -0.37 0.00 -0.25 0.00 0.00 0.00 179.25 178.83 1pku n ASP 54 N -5.19 0.54 0.00 0.00 8.00 -1.26 -1.30 116.55 117.34 1pku n ASP 54 Ca 0.15 -0.77 0.00 0.00 0.71 0.00 0.00 54.79 54.88 1pku n ASP 54 Cb 0.50 -0.19 0.00 0.00 -0.02 0.00 0.00 41.12 41.41 1pku n ASP 54 CO 0.00 0.00 0.00 0.18 -0.39 0.00 0.00 177.20 176.99 1pku n LEU 55 N 0.41 0.00 -0.28 0.64 4.77 -0.41 -4.87 117.00 117.25 1pku n LEU 55 Ca 0.00 -0.12 0.25 0.00 -0.03 0.00 0.00 56.01 56.12 1pku n LEU 55 Cb 0.12 0.00 0.59 0.00 -2.33 0.00 0.00 43.42 41.79 1pku n LEU 55 CO 0.00 0.16 1.25 0.77 -1.33 0.00 0.00 177.39 178.24 1pku h SER 56 N 0.00 0.28 0.54 -1.43 4.64 -1.13 0.17 113.55 116.63 1pku h SER 56 Ca 0.00 0.05 -0.10 0.00 -0.47 0.00 0.00 61.79 61.27 1pku h SER 56 Cb 0.78 -0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 62.85 1pku h SER 56 CO 0.00 0.07 -0.47 0.44 -0.87 0.00 0.00 176.83 176.00 1pku h ASP 57 N 0.26 0.00 -4.15 4.97 3.32 -1.90 -3.46 116.42 115.46 1pku h ASP 57 Ca 0.54 0.00 -0.50 0.00 0.02 0.00 0.00 57.03 57.08 1pku h ASP 57 Cb 1.61 0.00 0.08 0.00 0.22 0.00 0.00 39.33 41.25 1pku h ASP 57 CO -0.17 0.47 0.40 -0.54 -1.72 0.00 0.00 179.24 177.68 1pku s LYS 58 N -3.86 3.09 0.22 3.56 -0.14 0.60 -4.98 119.74 118.23 1pku s LYS 58 Ca -0.02 1.44 -0.09 0.00 -1.36 0.00 0.00 55.97 55.95 1pku s LYS 58 Cb 0.13 -1.98 0.17 0.00 -1.68 0.00 0.00 37.83 34.47 1pku s LYS 58 CO 0.73 -1.03 1.85 -1.35 -0.76 0.00 0.00 175.35 174.80 1pku h PRO 59 N 0.55 1.11 0.00 -1.68 0.11 -1.88 -3.02 132.00 127.18 1pku h PRO 59 Ca -0.48 -0.11 0.00 0.00 0.11 0.00 0.00 66.00 65.52 1pku h PRO 59 Cb 1.25 -0.23 0.00 0.00 0.11 0.00 0.00 31.00 32.13 1pku h PRO 59 CO 0.56 0.79 0.00 1.97 -0.21 0.00 0.00 178.00 181.11 1pku n PHE 60 N -4.44 0.00 0.18 0.65 1.16 -1.26 -4.27 117.46 109.48 1pku n PHE 60 Ca 0.08 0.00 -0.17 0.00 -1.87 0.00 0.00 57.45 55.49 1pku n PHE 60 Cb 0.07 0.00 -0.10 0.00 -1.61 0.00 0.00 39.48 37.84 1pku n PHE 60 CO 0.00 0.00 0.00 0.35 -1.87 0.00 0.00 176.76 175.24 1pku h PHE 61 N 0.00 -1.47 -0.46 2.97 3.57 -1.78 -2.05 116.94 117.72 1pku h PHE 61 Ca 0.00 0.03 0.05 0.00 3.53 0.00 0.00 57.97 61.58 1pku h PHE 61 Cb 0.00 0.61 -0.08 0.00 2.79 0.00 0.00 35.95 39.27 1pku h PHE 61 CO 0.00 -0.62 -0.48 -1.35 -2.23 0.00 0.00 178.31 173.62 1pku h PRO 62 N -0.85 -0.26 -1.00 6.41 0.11 -1.85 -0.03 132.00 134.53 1pku h PRO 62 Ca -0.03 0.02 0.23 0.00 0.11 0.00 0.00 66.00 66.33 1pku h PRO 62 Cb 0.80 0.06 -0.12 0.00 0.11 0.00 0.00 31.00 31.85 1pku h PRO 62 CO -0.20 -0.17 0.60 0.78 -0.21 0.00 0.00 178.00 178.80 1pku h GLY 63 N -0.27 1.87 0.96 -0.55 0.00 -1.84 0.24 103.07 103.48 1pku h GLY 63 Ca 0.08 -0.32 0.01 0.00 0.00 0.00 0.00 47.33 47.10 1pku h GLY 63 CO -0.57 -0.19 0.44 -2.00 0.00 0.00 0.00 176.54 174.22 1pku h LEU 64 N 0.63 0.76 0.02 3.11 5.85 -0.29 0.18 115.31 125.57 1pku h LEU 64 Ca 0.63 -0.01 -0.15 0.00 0.84 0.00 0.00 57.88 59.18 1pku h LEU 64 Cb 1.14 -0.18 0.01 0.00 0.37 0.00 0.00 40.66 42.00 1pku h LEU 64 CO -0.45 0.54 -0.60 0.58 -0.34 0.00 0.00 178.44 178.17 1pku h VAL 65 N 0.90 1.45 -0.04 1.05 2.07 0.06 -1.76 116.25 119.98 1pku h VAL 65 Ca 0.26 -2.14 -0.01 0.00 0.82 0.00 0.00 66.70 65.62 1pku h VAL 65 Cb -0.06 2.71 -0.00 0.00 -1.52 0.00 0.00 31.29 32.42 1pku h VAL 65 CO -0.07 0.62 -0.03 -0.33 0.02 0.00 0.00 177.57 177.77 1pku h GLU 66 N -0.19 0.05 0.14 1.57 4.39 -0.52 -2.42 114.58 117.60 1pku h GLU 66 Ca -0.08 -0.01 -0.28 0.00 0.34 0.00 0.00 59.36 59.33 1pku h GLU 66 Cb 1.34 -0.01 0.01 0.00 -0.10 0.00 0.00 28.75 29.99 1pku h GLU 66 CO 0.12 0.09 -1.26 -0.92 -1.16 0.00 0.00 179.01 175.88 1pku h TYR 67 N 0.05 0.65 0.00 4.33 5.03 -0.60 -2.55 116.97 123.88 1pku h TYR 67 Ca 0.01 -0.45 -0.03 0.00 2.58 0.00 0.00 58.73 60.84 1pku h TYR 67 Cb 0.10 -0.03 -0.00 0.00 1.55 0.00 0.00 36.73 38.34 1pku h TYR 67 CO 0.00 1.34 -0.15 0.97 -1.32 0.00 0.00 178.16 179.00 1pku h ILE 68 N 0.12 0.61 0.00 1.81 -0.00 -0.84 -2.49 117.51 116.71 1pku h ILE 68 Ca -0.16 -0.65 0.00 0.00 -0.00 0.00 0.00 64.86 64.05 1pku h ILE 68 Cb 1.97 1.42 0.00 0.00 -0.00 0.00 0.00 36.82 40.21 1pku h ILE 68 CO 0.22 0.14 -0.82 -0.38 -0.00 0.00 0.00 178.15 177.31 1pku n ILE 69 N -3.64 0.02 0.24 2.19 5.41 -1.00 -4.35 119.36 118.23 1pku n ILE 69 Ca -0.02 -0.03 0.17 0.00 1.00 0.00 0.00 62.75 63.88 1pku n ILE 69 Cb 0.27 0.62 0.88 0.00 -0.71 0.00 0.00 39.64 40.69 1pku n ILE 69 CO 0.00 0.00 0.00 0.77 0.00 0.00 0.00 176.55 177.32 1pku h SER 70 N 0.00 0.00 -5.00 4.38 4.64 -1.00 -3.44 113.55 113.13 1pku h SER 70 Ca 0.00 0.00 0.02 0.00 -0.47 0.00 0.00 61.79 61.34 1pku h SER 70 Cb 0.53 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.53 1pku h SER 70 CO 0.00 0.00 0.21 -0.83 -0.87 0.00 0.00 176.83 175.34 1pku s GLY 71 N -4.01 -0.36 0.67 -0.77 0.00 -1.26 -5.13 107.32 96.46 1pku s GLY 71 Ca -0.05 0.11 -0.16 0.00 0.00 0.00 0.00 44.72 44.62 1pku s GLY 71 CO 0.52 0.03 1.16 2.56 0.00 0.00 0.00 173.10 177.37 1pku s PRO 72 N -3.83 2.60 0.34 2.90 0.04 -1.26 -4.59 135.00 131.20 1pku s PRO 72 Ca 0.06 1.60 0.03 0.00 0.04 0.00 0.00 61.00 62.73 1pku s PRO 72 Cb -0.03 -1.91 -0.05 0.00 0.04 0.00 0.00 34.50 32.55 1pku s PRO 72 CO -0.04 -1.44 0.08 0.14 0.04 0.00 0.00 177.00 175.78 1pku s VAL 73 N -2.07 0.95 -0.30 -0.36 -7.23 -0.41 -4.06 120.40 106.92 1pku s VAL 73 Ca 0.71 -2.00 -0.01 0.00 -1.81 0.00 0.00 61.98 58.88 1pku s VAL 73 Cb -0.25 -2.66 0.06 0.00 0.56 0.00 0.00 36.38 34.09 1pku s VAL 73 CO 0.41 0.00 -0.00 -0.69 -0.31 0.00 0.00 175.10 174.51 1pku s VAL 74 N -3.34 2.83 -0.25 1.32 1.01 -0.78 -1.91 120.40 119.28 1pku s VAL 74 Ca 0.33 -1.53 -0.17 0.00 0.00 0.00 0.00 61.98 60.62 1pku s VAL 74 Cb 0.07 -2.68 -0.03 0.00 0.00 0.00 0.00 36.38 33.74 1pku s VAL 74 CO 0.15 -0.16 0.45 0.00 0.00 0.00 0.00 175.10 175.54 1pku s ALA 75 N 1.20 3.57 0.27 5.51 0.00 -0.67 -0.43 121.76 131.21 1pku s ALA 75 Ca -0.04 -0.64 0.03 0.00 0.00 0.00 0.00 51.96 51.30 1pku s ALA 75 Cb -0.20 -2.78 -0.05 0.00 0.00 0.00 0.00 23.12 20.08 1pku s ALA 75 CO -0.02 -0.62 0.05 -1.64 0.00 0.00 0.00 175.76 173.53 1pku s MET 76 N 2.01 1.45 -0.05 0.00 -1.94 0.66 -1.56 119.30 119.87 1pku s MET 76 Ca 0.19 -1.78 -0.02 0.00 -1.71 0.00 0.00 55.69 52.37 1pku s MET 76 Cb -0.15 -0.55 0.03 0.00 2.01 0.00 0.00 34.83 36.17 1pku s MET 76 CO 0.09 -0.20 0.06 0.08 -0.01 0.00 0.00 175.02 175.04 1pku s VAL 77 N -3.52 -0.08 -0.04 -6.03 1.01 -0.08 -1.35 120.40 110.31 1pku s VAL 77 Ca 0.34 0.36 0.03 0.00 0.00 0.00 0.00 61.98 62.71 1pku s VAL 77 Cb 0.07 -0.21 -0.03 0.00 0.00 0.00 0.00 36.38 36.21 1pku s VAL 77 CO 0.12 0.14 -0.10 0.26 0.00 0.00 0.00 175.10 175.53 1pku s TRP 78 N 2.16 2.83 0.05 5.22 0.52 -0.48 0.36 118.94 129.59 1pku s TRP 78 Ca 0.05 -0.07 0.08 0.00 0.02 0.00 0.00 56.10 56.18 1pku s TRP 78 Cb -0.12 -1.65 -0.03 0.00 -1.15 0.00 0.00 33.47 30.52 1pku s TRP 78 CO -0.04 0.29 -0.19 -2.00 0.02 0.00 0.00 176.95 175.03 1pku s GLU 79 N -0.96 2.00 0.00 4.98 2.12 0.69 -0.76 118.70 126.76 1pku s GLU 79 Ca 0.13 -1.02 0.00 0.00 0.36 0.00 0.00 54.97 54.44 1pku s GLU 79 Cb -0.11 -2.15 0.00 0.00 0.26 0.00 0.00 34.13 32.14 1pku s GLU 79 CO 0.03 0.53 0.00 0.41 -0.54 0.00 0.00 175.26 175.69 1pku n GLY 80 N 1.51 3.59 3.62 -1.50 0.00 0.74 -1.55 105.19 111.60 1pku n GLY 80 Ca -0.16 -0.87 -0.56 0.00 0.00 0.00 0.00 46.02 44.43 1pku n GLY 80 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 1pku n LYS 81 N -1.20 1.11 -1.71 1.61 0.00 -1.25 -0.77 118.16 115.94 1pku n LYS 81 Ca 0.00 0.38 -0.18 0.00 0.00 0.00 0.00 58.31 58.51 1pku n LYS 81 Cb 0.00 -2.17 -0.06 0.00 0.00 0.00 0.00 35.03 32.80 1pku n LYS 81 CO 0.00 0.00 0.00 -3.47 0.00 0.00 0.00 177.40 173.93 1pku n ASP 82 N 6.64 -5.14 -0.30 3.14 4.64 -1.26 -4.91 116.55 119.36 1pku n ASP 82 Ca 0.32 0.33 0.17 0.00 -1.38 0.00 0.00 54.79 54.22 1pku n ASP 82 Cb 0.15 -4.21 0.43 0.00 -1.04 0.00 0.00 41.12 36.45 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 0.69 0.23 5.18 -1.51 -1.23 -0.25 116.25 119.36 1pku h VAL 83 Ca -0.38 -0.19 -0.01 0.00 -1.23 0.00 0.00 66.70 64.89 1pku h VAL 83 Cb 1.19 0.07 0.00 0.00 -2.13 0.00 0.00 31.29 30.43 1pku h VAL 83 CO 0.52 0.10 -0.11 0.58 -1.23 0.00 0.00 177.57 177.43 1pku h VAL 84 N 0.57 0.81 0.62 7.19 2.07 -1.84 0.32 116.25 125.99 1pku h VAL 84 Ca 0.52 -0.75 -0.03 0.00 0.82 0.00 0.00 66.70 67.26 1pku h VAL 84 Cb 1.06 1.21 0.01 0.00 -1.52 0.00 0.00 31.29 32.05 1pku h VAL 84 CO -0.26 0.15 -0.30 0.00 0.02 0.00 0.00 177.57 177.18 1pku h ALA 85 N -0.11 -1.21 -0.05 1.67 0.00 -1.75 0.02 119.26 117.83 1pku h ALA 85 Ca -0.03 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.67 1pku h ALA 85 Cb 0.49 0.32 -0.01 0.00 0.00 0.00 0.00 17.79 18.60 1pku h ALA 85 CO 0.05 -1.15 -0.09 1.79 0.00 0.00 0.00 179.25 179.85 1pku h THR 86 N -0.84 1.09 -0.90 0.00 1.35 -1.20 0.38 112.91 112.79 1pku h THR 86 Ca -0.09 -0.42 0.07 0.00 -0.55 0.00 0.00 66.41 65.42 1pku h THR 86 Cb 0.64 1.16 -0.07 0.00 -1.73 0.00 0.00 68.15 68.15 1pku h THR 86 CO 0.14 0.13 0.56 1.23 -0.25 0.00 0.00 175.52 177.33 1pku h GLY 87 N 0.40 1.37 1.66 5.82 0.00 -0.09 0.56 103.07 112.79 1pku h GLY 87 Ca 0.01 -0.40 -0.17 0.00 0.00 0.00 0.00 47.33 46.77 1pku h GLY 87 CO 0.01 0.27 -0.67 3.21 0.00 0.00 0.00 176.54 179.36 1pku h ARG 88 N 1.01 0.34 -0.29 4.80 3.08 0.97 -2.71 114.38 121.58 1pku h ARG 88 Ca 0.40 -0.26 -0.10 0.00 0.07 0.00 0.00 59.98 60.09 1pku h ARG 88 Cb 0.20 0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.29 1pku h ARG 88 CO -0.18 0.89 -0.25 0.00 -1.07 0.00 0.00 179.97 179.35 1pku h ARG 89 N 0.24 0.57 -0.25 0.04 3.08 0.86 -2.65 114.38 116.27 1pku h ARG 89 Ca -0.02 -0.22 -0.18 0.00 0.07 0.00 0.00 59.98 59.63 1pku h ARG 89 Cb 1.21 -0.03 -0.00 0.00 0.08 0.00 0.00 29.97 31.23 1pku h ARG 89 CO 0.11 0.77 -0.58 0.82 -1.07 0.00 0.00 179.97 180.02 1pku h ILE 90 N 0.50 1.29 -0.50 2.04 2.04 0.09 -3.19 117.51 119.77 1pku h ILE 90 Ca 0.07 -1.78 -0.08 0.00 1.00 0.00 0.00 64.86 64.07 1pku h ILE 90 Cb 0.70 1.71 -0.02 0.00 -0.74 0.00 0.00 36.82 38.46 1pku h ILE 90 CO 0.05 0.57 0.01 0.40 0.00 0.00 0.00 178.15 179.18 1pku h ILE 91 N 0.59 1.25 0.00 -0.67 2.04 -1.38 0.13 117.51 119.47 1pku h ILE 91 Ca 0.00 -1.02 0.00 0.00 1.00 0.00 0.00 64.86 64.84 1pku h ILE 91 Cb 1.17 0.85 0.00 0.00 -0.74 0.00 0.00 36.82 38.10 1pku h ILE 91 CO 0.12 0.36 0.00 0.61 0.00 0.00 0.00 178.15 179.24 1pku n GLY 92 N -0.62 0.87 3.59 5.37 0.00 -1.01 -0.31 105.19 113.09 1pku n GLY 92 Ca 0.03 -1.81 -0.38 0.00 0.00 0.00 0.00 46.02 43.86 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 0.95 -0.06 -0.26 4.61 0.00 -1.26 -4.87 120.51 119.63 1pku n ALA 93 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 53.44 53.46 1pku n ALA 93 Cb 0.00 -2.06 0.10 0.00 0.00 0.00 0.00 19.45 17.49 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 0.27 -3.25 0.00 2.02 -1.96 -3.36 112.91 107.08 1pku h THR 94 Ca -0.48 -0.00 -0.58 0.00 0.77 0.00 0.00 66.41 66.11 1pku h THR 94 Cb 1.37 0.26 -0.07 0.00 -1.74 0.00 0.00 68.15 67.97 1pku h THR 94 CO 0.50 0.00 0.51 -0.13 0.37 0.00 0.00 175.52 176.77 1pku s ARG 95 N -6.22 4.27 0.17 6.66 0.52 -1.26 -4.67 118.95 118.42 1pku s ARG 95 Ca -0.14 1.09 -0.20 0.00 -0.52 0.00 0.00 55.73 55.96 1pku s ARG 95 Cb 0.22 -3.61 0.10 0.00 0.52 0.00 0.00 34.95 32.18 1pku s ARG 95 CO 0.75 -0.44 1.62 -1.35 0.02 0.00 0.00 175.30 175.90 1pku h PRO 96 N 7.44 -0.15 0.00 3.54 0.11 -1.81 -0.90 132.00 140.24 1pku h PRO 96 Ca -0.26 0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1pku h PRO 96 Cb 1.11 0.03 0.00 0.00 0.11 0.00 0.00 31.00 32.25 1pku h PRO 96 CO 0.88 -0.10 0.04 0.11 -0.21 0.00 0.00 178.00 178.71 1pku h TRP 97 N -0.15 0.00 0.00 0.65 5.08 -1.87 0.26 115.95 119.92 1pku h TRP 97 Ca 0.20 0.00 0.00 0.00 1.08 0.00 0.00 58.89 60.17 1pku h TRP 97 Cb 0.46 0.00 0.00 0.00 -3.00 0.00 0.00 29.16 26.62 1pku h TRP 97 CO -0.47 0.00 -0.99 0.39 -1.28 0.00 0.00 178.44 176.09 1pku n GLU 98 N -2.33 0.44 -1.97 0.12 1.02 -0.39 -4.98 120.64 112.55 1pku n GLU 98 Ca -0.02 -0.01 -0.41 0.00 -0.02 0.00 0.00 57.16 56.70 1pku n GLU 98 Cb 0.07 -1.44 -0.01 0.00 -0.02 0.00 0.00 31.44 30.04 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 -2.91 3.56 0.10 0.62 0.00 0.93 -4.74 121.76 119.32 1pku s ALA 99 Ca 0.07 1.40 -0.31 0.00 0.00 0.00 0.00 51.96 53.12 1pku s ALA 99 Cb 0.15 -3.55 -0.07 0.00 0.00 0.00 0.00 23.12 19.65 1pku s ALA 99 CO 0.82 -0.82 1.34 0.00 0.00 0.00 0.00 175.76 177.10 1pku s ALA 100 N -0.87 3.54 0.17 0.00 0.00 -1.26 -4.75 121.76 118.59 1pku s ALA 100 Ca 0.53 1.04 -0.33 0.00 0.00 0.00 0.00 51.96 53.20 1pku s ALA 100 Cb -0.43 -3.51 -0.13 0.00 0.00 0.00 0.00 23.12 19.04 1pku s ALA 100 CO 0.54 -0.57 1.61 -2.30 0.00 0.00 0.00 175.76 175.04 1pku n PRO 101 N 3.98 2.29 0.00 0.00 -0.02 -1.26 -1.78 135.00 138.20 1pku n PRO 101 Ca 0.11 0.82 0.00 0.00 -2.02 0.00 0.00 63.50 62.41 1pku n PRO 101 Cb 0.43 -2.61 0.00 0.00 -0.02 0.00 0.00 33.50 31.30 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 3.51 2.28 3.90 -1.23 0.00 -1.26 -5.08 105.19 107.31 1pku n GLY 102 Ca 0.17 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.91 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 -2.18 4.91 0.09 2.61 -4.23 -0.74 -4.95 115.64 111.16 1pku s THR 103 Ca 0.00 0.24 -0.30 0.00 -1.18 0.00 0.00 61.69 60.45 1pku s THR 103 Cb 0.00 -3.82 -0.14 0.00 1.34 0.00 0.00 72.50 69.88 1pku s THR 103 CO 0.00 -0.71 1.64 0.40 -0.54 0.00 0.00 174.62 175.41 1pku h ILE 104 N 0.56 0.41 -0.88 2.99 2.04 -0.74 -1.39 117.51 120.49 1pku h ILE 104 Ca -0.47 0.00 0.05 0.00 1.00 0.00 0.00 64.86 65.44 1pku h ILE 104 Cb 1.20 0.41 -0.05 0.00 -0.74 0.00 0.00 36.82 37.64 1pku h ILE 104 CO 0.62 0.00 0.58 0.03 0.00 0.00 0.00 178.15 179.38 1pku h ARG 105 N -0.64 1.02 -0.21 2.37 3.08 -0.91 0.50 114.38 119.59 1pku h ARG 105 Ca -0.03 -0.06 -0.12 0.00 0.07 0.00 0.00 59.98 59.84 1pku h ARG 105 Cb 0.56 -0.23 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 1pku h ARG 105 CO -0.02 0.67 -0.39 0.00 -1.07 0.00 0.00 179.97 179.17 1pku h ALA 106 N 1.50 0.94 0.00 0.04 0.00 -1.72 -1.18 119.26 118.84 1pku h ALA 106 Ca 0.36 -0.42 -0.06 0.00 0.00 0.00 0.00 54.91 54.79 1pku h ALA 106 Cb 0.11 -0.11 -0.01 0.00 0.00 0.00 0.00 17.79 17.78 1pku h ALA 106 CO -0.12 0.62 -0.60 -0.44 0.00 0.00 0.00 179.25 178.71 1pku h ASP 107 N 0.39 0.00 0.00 0.00 5.19 -0.38 -3.41 116.42 118.22 1pku h ASP 107 Ca 0.04 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.45 1pku h ASP 107 Cb 0.86 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.37 1pku h ASP 107 CO 0.07 0.23 0.00 -1.22 -3.12 0.00 0.00 179.24 175.20 1pku n TYR 108 N -3.00 0.00 -4.43 4.55 4.02 0.08 -5.08 117.16 113.30 1pku n TYR 108 Ca 0.00 0.00 -0.22 0.00 -0.01 0.00 0.00 57.90 57.67 1pku n TYR 108 Cb 0.64 0.00 -0.10 0.00 -0.02 0.00 0.00 39.34 39.86 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 -0.09 2.48 0.00 -0.72 0.00 -0.45 -4.93 121.76 118.05 1pku s ALA 109 Ca 0.00 -1.83 0.00 0.00 0.00 0.00 0.00 51.96 50.13 1pku s ALA 109 Cb 0.00 -0.15 0.00 0.00 0.00 0.00 0.00 23.12 22.97 1pku s ALA 109 CO 0.00 0.16 0.00 0.28 0.00 0.00 0.00 175.76 176.20 1pku n VAL 110 N -0.55 0.00 -4.42 0.00 0.31 -1.26 -4.77 118.33 107.64 1pku n VAL 110 Ca -0.06 0.00 -0.25 0.00 -0.01 0.00 0.00 64.34 64.02 1pku n VAL 110 Cb 0.61 -0.78 -0.10 0.00 -0.91 0.00 0.00 33.84 32.65 1pku n VAL 110 CO 0.00 0.00 0.00 -1.61 -1.32 0.00 0.00 176.83 173.90 1pku s GLU 111 N -1.94 1.72 0.20 5.55 2.02 -1.26 -4.52 118.70 120.47 1pku s GLU 111 Ca 0.00 -1.59 -0.09 0.00 0.02 0.00 0.00 54.97 53.31 1pku s GLU 111 Cb 0.00 -1.88 0.14 0.00 0.10 0.00 0.00 34.13 32.49 1pku s GLU 111 CO 0.00 0.37 1.78 0.28 0.02 0.00 0.00 175.26 177.71 1pku h VAL 112 N 2.64 1.25 0.00 2.63 2.07 -1.97 -2.38 116.25 120.49 1pku h VAL 112 Ca -0.44 -0.74 0.00 0.00 0.82 0.00 0.00 66.70 66.34 1pku h VAL 112 Cb 1.23 0.33 0.00 0.00 -1.52 0.00 0.00 31.29 31.33 1pku h VAL 112 CO 0.55 0.31 0.00 0.61 0.02 0.00 0.00 177.57 179.05 1pku n GLY 113 N -0.93 -0.69 2.70 2.17 0.00 -1.26 -3.12 105.19 104.06 1pku n GLY 113 Ca 0.07 0.00 -0.07 0.00 0.00 0.00 0.00 46.02 46.02 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 -0.45 1.25 -1.44 1.61 5.12 -0.91 -5.00 116.66 116.84 1pku n ARG 114 Ca 0.00 -2.50 -0.30 0.00 -1.93 0.00 0.00 57.85 53.12 1pku n ARG 114 Cb 0.02 -0.63 0.02 0.00 -1.16 0.00 0.00 32.46 30.71 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 -0.48 7.00 0.00 0.55 0.23 -1.11 -4.49 115.26 116.96 1pku n ASN 115 Ca 0.01 -3.46 0.00 0.00 -0.53 0.00 0.00 54.58 50.61 1pku n ASN 115 Cb 0.84 -1.10 0.00 0.00 -2.08 0.00 0.00 39.78 37.43 1pku n ASN 115 CO 0.00 0.00 0.00 0.52 -0.93 0.00 0.00 177.26 176.85 1pku n VAL 116 N 0.03 0.00 -4.06 3.53 0.31 -1.26 -4.71 118.33 112.17 1pku n VAL 116 Ca 0.49 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.72 1pku n VAL 116 Cb 0.50 0.00 -0.08 0.00 -0.91 0.00 0.00 33.84 33.35 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 0.05 0.03 2.52 2.07 -1.26 -1.32 121.20 123.28 1pku s ILE 117 Ca 0.00 -1.65 0.02 0.00 -1.41 0.00 0.00 60.65 57.62 1pku s ILE 117 Cb 0.00 -2.09 -0.02 0.00 0.13 0.00 0.00 42.46 40.49 1pku s ILE 117 CO 0.00 -0.23 -0.08 -2.28 -1.91 0.00 0.00 174.94 170.44 1pku s HIS 118 N -4.04 0.67 0.01 3.50 5.65 -0.48 -4.88 115.29 115.72 1pku s HIS 118 Ca 0.24 -0.33 -0.00 0.00 0.25 0.00 0.00 55.06 55.22 1pku s HIS 118 Cb 0.04 -0.41 -0.01 0.00 -1.18 0.00 0.00 32.58 31.03 1pku s HIS 118 CO 0.04 -0.04 -0.01 0.20 -0.65 0.00 0.00 174.74 174.28 1pku s GLY 119 N -1.00 0.09 0.51 1.59 0.00 -1.26 -1.49 107.32 105.76 1pku s GLY 119 Ca -0.04 -0.22 -0.22 0.00 0.00 0.00 0.00 44.72 44.23 1pku s GLY 119 CO 0.00 -0.25 1.16 1.44 0.00 0.00 0.00 173.10 175.45 1pku n SER 120 N 2.51 1.82 -0.81 1.64 7.64 -0.75 -4.91 113.62 120.76 1pku n SER 120 Ca -0.17 0.96 0.09 0.00 1.01 0.00 0.00 58.87 60.76 1pku n SER 120 Cb 0.58 -1.46 0.14 0.00 -1.01 0.00 0.00 64.21 62.46 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 -0.39 2.85 -3.47 6.43 5.68 -1.26 -4.67 116.55 121.73 1pku n ASP 121 Ca 0.10 -1.84 -0.12 0.00 -0.50 0.00 0.00 54.79 52.43 1pku n ASP 121 Cb 0.43 -0.15 -0.03 0.00 -1.14 0.00 0.00 41.12 40.23 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 -1.24 -0.53 0.34 -1.12 1.04 -1.26 -4.96 113.70 105.97 1pku s SER 122 Ca 0.27 0.16 0.13 0.00 0.48 0.00 0.00 55.95 56.99 1pku s SER 122 Cb 0.16 0.53 0.60 0.00 0.10 0.00 0.00 66.02 67.40 1pku s SER 122 CO 0.23 -0.79 1.74 -0.37 0.98 0.00 0.00 173.24 175.02 1pku h VAL 123 N 2.23 1.26 -0.04 5.02 -1.51 -1.94 -0.31 116.25 120.96 1pku h VAL 123 Ca -0.29 -1.62 -0.00 0.00 -1.23 0.00 0.00 66.70 63.56 1pku h VAL 123 Cb 1.25 1.89 -0.00 0.00 -2.13 0.00 0.00 31.29 32.30 1pku h VAL 123 CO 0.36 0.45 0.01 0.44 -1.23 0.00 0.00 177.57 177.61 1pku h ASP 124 N 0.00 0.06 0.39 4.19 5.19 -1.96 -0.94 116.42 123.36 1pku h ASP 124 Ca -0.00 -0.20 -0.05 0.00 -0.62 0.00 0.00 57.03 56.15 1pku h ASP 124 Cb 0.85 -0.02 -0.01 0.00 0.18 0.00 0.00 39.33 40.34 1pku h ASP 124 CO 0.06 0.25 -0.25 0.78 -3.12 0.00 0.00 179.24 176.96 1pku h ASN 125 N -0.13 0.00 0.36 6.45 2.35 -1.91 -1.54 115.58 121.17 1pku h ASN 125 Ca 0.01 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.75 1pku h ASN 125 Cb 0.21 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.57 1pku h ASN 125 CO -0.00 0.25 -0.25 1.23 -1.65 0.00 0.00 177.43 177.01 1pku h GLY 126 N 1.02 -0.62 1.64 2.83 0.00 -0.22 0.23 103.07 107.95 1pku h GLY 126 Ca -0.00 0.27 -0.03 0.00 0.00 0.00 0.00 47.33 47.57 1pku h GLY 126 CO 0.03 -0.24 0.06 0.50 0.00 0.00 0.00 176.54 176.90 1pku h LYS 127 N -0.59 0.47 -0.40 4.80 1.57 -0.83 0.36 116.57 121.94 1pku h LYS 127 Ca -0.03 -0.07 -0.10 0.00 -1.87 0.00 0.00 60.65 58.58 1pku h LYS 127 Cb 0.50 -0.08 -0.02 0.00 0.08 0.00 0.00 32.23 32.71 1pku h LYS 127 CO 0.02 0.44 -0.14 -0.22 -0.57 0.00 0.00 179.45 178.98 1pku h LYS 128 N 0.46 0.74 0.23 3.15 3.11 -0.71 -0.45 116.57 123.09 1pku h LYS 128 Ca 0.11 -0.26 -0.30 0.00 -2.81 0.00 0.00 60.65 57.39 1pku h LYS 128 Cb 0.20 -0.06 0.03 0.00 -1.00 0.00 0.00 32.23 31.41 1pku h LYS 128 CO -0.00 0.85 -1.35 0.93 -2.81 0.00 0.00 179.45 177.07 1pku h GLU 129 N 0.67 0.48 -0.96 1.90 5.08 0.21 -2.90 114.58 119.05 1pku h GLU 129 Ca 0.11 -0.82 0.02 0.00 -1.00 0.00 0.00 59.36 57.67 1pku h GLU 129 Cb 0.62 0.30 -0.05 0.00 0.50 0.00 0.00 28.75 30.12 1pku h GLU 129 CO 0.04 1.39 0.64 0.82 -1.00 0.00 0.00 179.01 180.90 1pku h ILE 130 N 0.02 1.21 -0.37 3.13 2.04 -0.18 0.69 117.51 124.05 1pku h ILE 130 Ca -0.24 -0.44 -0.03 0.00 1.00 0.00 0.00 64.86 65.15 1pku h ILE 130 Cb 2.04 -0.17 -0.02 0.00 -0.74 0.00 0.00 36.82 37.94 1pku h ILE 130 CO 0.24 0.23 0.09 0.00 0.00 0.00 0.00 178.15 178.71 1pku h ALA 131 N 1.37 1.47 -0.01 1.87 0.00 -1.14 0.26 119.26 123.09 1pku h ALA 131 Ca 0.37 -0.15 -0.05 0.00 0.00 0.00 0.00 54.91 55.07 1pku h ALA 131 Cb -0.09 -0.16 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1pku h ALA 131 CO -0.10 0.39 -0.21 1.25 0.00 0.00 0.00 179.25 180.59 1pku h LEU 132 N 0.53 0.19 0.00 0.00 6.46 -0.85 -3.22 115.31 118.42 1pku h LEU 132 Ca 0.12 -0.76 -0.19 0.00 -0.12 0.00 0.00 57.88 56.93 1pku h LEU 132 Cb 0.21 -0.06 -0.03 0.00 -0.73 0.00 0.00 40.66 40.05 1pku h LEU 132 CO -0.00 0.93 -1.22 -0.50 -0.62 0.00 0.00 178.44 177.03 1pku h TRP 133 N -0.53 0.00 -2.09 1.25 4.06 -0.93 -3.40 115.95 114.33 1pku h TRP 133 Ca -0.02 0.00 -0.55 0.00 2.06 0.00 0.00 58.89 60.38 1pku h TRP 133 Cb 0.96 0.00 -0.41 0.00 -1.00 0.00 0.00 29.16 28.70 1pku h TRP 133 CO 0.18 0.72 -0.83 1.19 -3.56 0.00 0.00 178.44 176.13 1pku n PHE 134 N -3.07 2.76 0.28 0.49 3.01 0.90 -4.86 117.46 116.98 1pku n PHE 134 Ca -0.07 -3.82 0.14 0.00 1.01 0.00 0.00 57.45 54.70 1pku n PHE 134 Cb 0.88 -0.43 0.81 0.00 -0.01 0.00 0.00 39.48 40.73 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 2.95 0.00 0.00 -1.08 0.13 -1.68 -1.86 132.00 130.47 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 0.70 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.83 1pku h PRO 135 CO 0.72 0.06 0.00 -0.85 -0.23 0.00 0.00 178.00 177.70 1pku n GLU 136 N -3.77 0.25 0.00 0.86 0.00 -1.26 -5.01 120.64 111.71 1pku n GLU 136 Ca -0.02 0.07 0.00 0.00 0.00 0.00 0.00 57.16 57.20 1pku n GLU 136 Cb 0.16 -1.50 0.00 0.00 0.00 0.00 0.00 31.44 30.10 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 0.81 0.77 3.63 -1.84 0.00 -0.70 -5.04 105.19 102.81 1pku n GLY 137 Ca 0.10 -2.00 -0.28 0.00 0.00 0.00 0.00 46.02 43.85 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 -0.34 3.21 0.51 0.99 1.43 -1.26 -4.97 118.68 118.24 1pku s LEU 138 Ca 0.00 -0.41 -0.20 0.00 -1.03 0.00 0.00 54.13 52.49 1pku s LEU 138 Cb 0.00 -1.90 -0.07 0.00 0.03 0.00 0.00 46.19 44.25 1pku s LEU 138 CO 0.00 0.12 1.10 0.00 0.23 0.00 0.00 176.35 177.80 1pku s ALA 139 N -1.57 2.81 -0.03 4.21 0.00 -0.38 -5.03 121.76 121.77 1pku s ALA 139 Ca 0.25 0.77 0.07 0.00 0.00 0.00 0.00 51.96 53.05 1pku s ALA 139 Cb -0.10 -3.33 -0.02 0.00 0.00 0.00 0.00 23.12 19.68 1pku s ALA 139 CO 0.17 -0.58 -0.24 -1.21 0.00 0.00 0.00 175.76 173.90 1pku s GLU 140 N -3.14 2.08 0.19 0.00 2.02 -1.26 -4.80 118.70 113.78 1pku s GLU 140 Ca 0.69 -0.85 -0.24 0.00 0.02 0.00 0.00 54.97 54.59 1pku s GLU 140 Cb -0.22 -1.92 0.05 0.00 0.10 0.00 0.00 34.13 32.13 1pku s GLU 140 CO 0.26 0.46 0.85 1.67 0.02 0.00 0.00 175.26 178.52 1pku s TRP 141 N -0.42 -0.18 -0.22 1.61 1.48 -1.26 -5.15 118.94 114.80 1pku s TRP 141 Ca 0.05 -0.17 -0.02 0.00 -1.06 0.00 0.00 56.10 54.91 1pku s TRP 141 Cb -0.10 0.66 0.06 0.00 -1.16 0.00 0.00 33.47 32.93 1pku s TRP 141 CO 0.00 -0.97 0.02 0.50 -4.06 0.00 0.00 176.95 172.44 1pku s ARG 142 N -3.54 0.92 0.33 3.25 6.06 -1.26 -5.12 118.95 119.60 1pku s ARG 142 Ca 0.11 -0.64 -0.29 0.00 -2.50 0.00 0.00 55.73 52.41 1pku s ARG 142 Cb -0.03 -2.24 -0.11 0.00 0.06 0.00 0.00 34.95 32.64 1pku s ARG 142 CO 0.03 -0.66 1.41 0.45 -2.50 0.00 0.00 175.30 174.02 1pku s SER 143 N 1.71 6.57 0.34 -2.12 0.15 -1.26 -4.92 113.70 114.17 1pku s SER 143 Ca -0.01 2.84 0.27 0.00 0.70 0.00 0.00 55.95 59.74 1pku s SER 143 Cb -0.18 -2.65 1.01 0.00 -1.71 0.00 0.00 66.02 62.49 1pku s SER 143 CO -0.09 -0.71 1.79 0.78 1.20 0.00 0.00 173.24 176.21 1pku h ASN 144 N 3.56 0.00 0.10 5.45 4.21 -2.06 -2.37 115.58 124.47 1pku h ASN 144 Ca -0.49 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.02 1pku h ASN 144 Cb 1.23 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.43 1pku h ASN 144 CO 0.67 0.00 -0.04 0.18 -1.29 0.00 0.00 177.43 176.96 1pku n LEU 145 N -2.52 0.71 -0.24 1.61 4.77 -1.26 -4.29 117.00 115.78 1pku n LEU 145 Ca 0.02 -0.19 0.04 0.00 -0.03 0.00 0.00 56.01 55.86 1pku n LEU 145 Cb 0.30 -0.05 0.17 0.00 -2.33 0.00 0.00 43.42 41.50 1pku n LEU 145 CO 0.24 0.12 0.94 -0.74 -1.33 0.00 0.00 177.39 176.62 1pku h HIS 146 N 1.05 0.28 0.00 -1.77 2.76 -1.81 0.22 115.15 115.88 1pku h HIS 146 Ca 0.00 0.04 -0.03 0.00 -2.20 0.00 0.00 60.37 58.18 1pku h HIS 146 Cb 0.30 -0.02 -0.00 0.00 1.55 0.00 0.00 27.41 29.24 1pku h HIS 146 CO 0.00 -0.06 -0.14 -1.00 -1.30 0.00 0.00 177.93 175.44 1pku h PRO 147 N 0.29 0.00 -0.00 5.26 0.13 -1.84 -0.21 132.00 135.62 1pku h PRO 147 Ca 0.39 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.52 1pku h PRO 147 Cb 0.64 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.77 1pku h PRO 147 CO -0.48 0.14 -0.37 0.91 -0.23 0.00 0.00 178.00 177.97 1pku n TRP 148 N -3.56 0.00 -0.06 1.56 7.02 -0.04 -3.91 117.44 118.44 1pku n TRP 148 Ca -0.01 0.00 -0.04 0.00 -1.02 0.00 0.00 57.50 56.43 1pku n TRP 148 Cb 0.28 -0.18 -0.13 0.00 -2.42 0.00 0.00 31.31 28.85 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 -1.05 0.83 -4.54 -0.99 5.41 -0.55 -5.04 119.36 113.42 1pku n ILE 149 Ca 0.09 -0.61 -0.25 0.00 1.00 0.00 0.00 62.75 62.97 1pku n ILE 149 Cb 0.34 -0.40 -0.10 0.00 -0.71 0.00 0.00 39.64 38.77 1pku n ILE 149 CO 0.00 0.00 0.00 -0.31 0.00 0.00 0.00 176.55 176.24 1pku s TYR 150 N -2.59 2.00 0.00 1.39 1.51 -0.14 -5.09 117.35 114.42 1pku s TYR 150 Ca -0.08 -0.99 0.00 0.00 -1.01 0.00 0.00 57.07 54.99 1pku s TYR 150 Cb 0.06 -1.39 0.00 0.00 -0.11 0.00 0.00 41.96 40.53 1pku s TYR 150 CO 0.68 0.04 0.00 0.39 -1.11 0.00 0.00 175.55 175.55