#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 3.43 -1.01 -0.14 2.81 -1.26 -4.08 117.12 116.88 1pku n MET 4 Ca 0.00 -4.81 -0.31 0.00 -1.81 0.00 0.00 57.70 50.77 1pku n MET 4 Cb 0.00 -2.26 0.13 0.00 -0.71 0.00 0.00 33.22 30.38 1pku n MET 4 CO 0.00 0.00 0.00 -1.83 1.51 0.00 0.00 175.97 175.65 1pku s GLU 5 N -3.56 1.66 0.04 0.03 -1.05 -1.23 -4.60 118.70 109.99 1pku s GLU 5 Ca 0.48 1.40 0.06 0.00 -0.15 0.00 0.00 54.97 56.76 1pku s GLU 5 Cb 0.29 -1.81 -0.02 0.00 -0.44 0.00 0.00 34.13 32.14 1pku s GLU 5 CO -0.15 -2.13 -0.19 -0.65 0.95 0.00 0.00 175.26 173.10 1pku s GLN 6 N -4.70 1.26 0.11 -4.83 -0.21 -1.26 -2.00 119.66 108.04 1pku s GLN 6 Ca 0.65 -0.86 0.08 0.00 0.02 0.00 0.00 55.36 55.25 1pku s GLN 6 Cb -0.21 -1.34 -0.04 0.00 1.00 0.00 0.00 33.01 32.43 1pku s GLN 6 CO 0.56 0.34 -0.20 0.45 -2.12 0.00 0.00 175.29 174.32 1pku s SER 7 N -1.10 2.46 -0.30 5.90 0.15 0.31 -4.62 113.70 116.51 1pku s SER 7 Ca 0.06 -0.70 -0.16 0.00 0.70 0.00 0.00 55.95 55.84 1pku s SER 7 Cb -0.08 -0.13 -0.02 0.00 -1.71 0.00 0.00 66.02 64.07 1pku s SER 7 CO 0.01 0.03 0.44 0.12 1.20 0.00 0.00 173.24 175.04 1pku s PHE 8 N -1.29 3.23 -0.13 3.44 5.36 -1.26 -1.52 117.98 125.81 1pku s PHE 8 Ca 0.07 0.35 0.02 0.00 -0.96 0.00 0.00 56.93 56.40 1pku s PHE 8 Cb -0.09 -2.70 -0.00 0.00 -0.34 0.00 0.00 43.02 39.88 1pku s PHE 8 CO 0.04 -0.34 -0.19 0.42 -1.46 0.00 0.00 175.22 173.69 1pku s ILE 9 N 2.19 2.48 -0.07 3.12 -1.09 -0.24 -1.36 121.20 126.22 1pku s ILE 9 Ca 0.17 -0.86 0.01 0.00 -2.23 0.00 0.00 60.65 57.75 1pku s ILE 9 Cb -0.16 -2.00 0.02 0.00 -1.58 0.00 0.00 42.46 38.73 1pku s ILE 9 CO 0.11 0.54 -0.10 -0.32 -1.23 0.00 0.00 174.94 173.93 1pku s MET 10 N 0.51 1.55 -0.22 2.79 -2.45 0.20 -0.60 119.30 121.09 1pku s MET 10 Ca -0.12 -0.34 -0.23 0.00 -1.25 0.00 0.00 55.69 53.75 1pku s MET 10 Cb -0.16 -1.38 -0.01 0.00 1.25 0.00 0.00 34.83 34.52 1pku s MET 10 CO 0.05 -0.06 0.76 0.42 1.05 0.00 0.00 175.02 177.24 1pku s ILE 11 N 0.94 4.91 0.88 10.11 1.01 -0.29 -0.22 121.20 138.54 1pku s ILE 11 Ca -0.10 1.44 -0.12 0.00 0.00 0.00 0.00 60.65 61.88 1pku s ILE 11 Cb -0.15 -4.06 0.12 0.00 0.01 0.00 0.00 42.46 38.38 1pku s ILE 11 CO 0.00 0.00 1.10 -0.54 0.00 0.00 0.00 174.94 175.51 1pku s LYS 12 N 2.44 1.41 0.27 2.79 1.02 -0.78 -1.89 119.74 124.99 1pku s LYS 12 Ca 0.33 0.62 -0.02 0.00 0.02 0.00 0.00 55.97 56.92 1pku s LYS 12 Cb -0.16 -1.84 0.58 0.00 -0.52 0.00 0.00 37.83 35.89 1pku s LYS 12 CO 0.09 -2.08 1.66 -1.35 -0.92 0.00 0.00 175.35 172.74 1pku h PRO 13 N -1.43 0.20 -0.47 -1.68 0.11 -1.83 0.67 132.00 127.57 1pku h PRO 13 Ca -0.49 -0.01 -0.05 0.00 0.11 0.00 0.00 66.00 65.55 1pku h PRO 13 Cb 1.29 -0.05 -0.02 0.00 0.11 0.00 0.00 31.00 32.34 1pku h PRO 13 CO 0.58 0.13 0.07 0.38 -0.21 0.00 0.00 178.00 178.96 1pku h ASP 14 N 0.21 0.69 -0.92 -2.05 2.03 -1.89 -1.83 116.42 112.65 1pku h ASP 14 Ca 0.48 -0.13 0.00 0.00 -0.73 0.00 0.00 57.03 56.66 1pku h ASP 14 Cb 0.91 -0.18 -0.05 0.00 -0.83 0.00 0.00 39.33 39.19 1pku h ASP 14 CO -0.62 0.71 0.59 1.23 -1.03 0.00 0.00 179.24 180.12 1pku h GLY 15 N 0.93 1.31 0.96 7.15 0.00 -1.05 0.74 103.07 113.10 1pku h GLY 15 Ca 0.15 -0.51 -0.06 0.00 0.00 0.00 0.00 47.33 46.91 1pku h GLY 15 CO 0.00 0.50 0.01 -2.08 0.00 0.00 0.00 176.54 174.98 1pku h VAL 16 N 1.25 1.26 -0.32 4.60 2.07 -0.80 -2.41 116.25 121.90 1pku h VAL 16 Ca 0.33 -1.00 -0.09 0.00 0.82 0.00 0.00 66.70 66.76 1pku h VAL 16 Cb -0.11 1.07 -0.02 0.00 -1.52 0.00 0.00 31.29 30.72 1pku h VAL 16 CO -0.07 0.34 -0.17 1.56 0.02 0.00 0.00 177.57 179.25 1pku h GLN 17 N 0.58 0.58 -0.86 1.57 1.08 -0.86 -2.79 115.11 114.40 1pku h GLN 17 Ca 0.12 -0.20 0.00 0.00 -1.45 0.00 0.00 58.65 57.13 1pku h GLN 17 Cb 0.47 -0.05 0.00 0.00 -0.05 0.00 0.00 27.48 27.85 1pku h GLN 17 CO 0.02 0.73 0.00 0.54 -0.95 0.00 0.00 178.83 179.17 1pku n ARG 18 N -4.16 1.91 -4.02 1.46 1.74 0.21 -4.89 116.66 108.91 1pku n ARG 18 Ca 0.00 -0.75 -0.31 0.00 -0.77 0.00 0.00 57.85 56.02 1pku n ARG 18 Cb 0.37 -1.66 -0.00 0.00 -1.02 0.00 0.00 32.46 30.15 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 0.18 -0.42 0.97 -0.13 0.00 -1.05 -4.89 105.19 99.85 1pku n GLY 19 Ca 0.07 0.16 0.08 0.00 0.00 0.00 0.00 46.02 46.32 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 -4.50 3.58 -0.05 0.99 4.77 -0.92 -4.62 117.00 116.25 1pku n LEU 20 Ca -0.03 -2.24 -0.10 0.00 -0.03 0.00 0.00 56.01 53.61 1pku n LEU 20 Cb 0.55 -0.39 -0.04 0.00 -2.33 0.00 0.00 43.42 41.21 1pku n LEU 20 CO 0.79 0.78 0.89 0.40 -1.33 0.00 0.00 177.39 178.92 1pku h ILE 21 N 2.73 1.13 0.51 -0.08 2.04 -1.89 -2.18 117.51 119.76 1pku h ILE 21 Ca 0.00 -0.36 -0.03 0.00 1.00 0.00 0.00 64.86 65.47 1pku h ILE 21 Cb 1.02 1.01 0.01 0.00 -0.74 0.00 0.00 36.82 38.11 1pku h ILE 21 CO 0.08 0.12 -0.25 1.23 0.00 0.00 0.00 178.15 179.33 1pku h GLY 22 N 0.19 -0.72 -0.33 5.37 0.00 -1.98 -2.47 103.07 103.14 1pku h GLY 22 Ca 0.07 0.27 0.16 0.00 0.00 0.00 0.00 47.33 47.82 1pku h GLY 22 CO -0.01 -0.26 -0.03 -0.55 0.00 0.00 0.00 176.54 175.69 1pku h ASP 23 N -0.80 -0.40 -0.05 0.19 3.32 -1.85 -0.10 116.42 116.73 1pku h ASP 23 Ca -0.07 0.19 -0.00 0.00 0.02 0.00 0.00 57.03 57.17 1pku h ASP 23 Cb 0.58 0.35 -0.00 0.00 0.22 0.00 0.00 39.33 40.48 1pku h ASP 23 CO 0.12 -0.18 0.03 0.40 -1.72 0.00 0.00 179.24 177.88 1pku h ILE 24 N 0.08 1.04 -0.01 0.35 2.04 -1.34 -2.55 117.51 117.12 1pku h ILE 24 Ca 0.38 -0.12 -0.06 0.00 1.00 0.00 0.00 64.86 66.07 1pku h ILE 24 Cb 0.65 1.04 -0.01 0.00 -0.74 0.00 0.00 36.82 37.76 1pku h ILE 24 CO -0.66 0.04 -0.27 0.40 0.00 0.00 0.00 178.15 177.66 1pku h ILE 25 N 0.03 1.20 0.00 -0.67 2.04 -0.85 -1.45 117.51 117.81 1pku h ILE 25 Ca 0.02 -0.96 0.00 0.00 1.00 0.00 0.00 64.86 64.92 1pku h ILE 25 Cb 0.03 1.50 0.00 0.00 -0.74 0.00 0.00 36.82 37.61 1pku h ILE 25 CO -0.00 0.28 0.00 -1.28 0.00 0.00 0.00 178.15 177.14 1pku h SER 26 N 0.02 0.00 -0.02 1.72 0.87 -0.84 -1.59 113.55 113.71 1pku h SER 26 Ca 0.00 0.00 -0.26 0.00 -1.23 0.00 0.00 61.79 60.30 1pku h SER 26 Cb 0.49 0.00 0.02 0.00 -0.44 0.00 0.00 62.40 62.47 1pku h SER 26 CO 0.04 0.00 -1.01 -0.09 -0.53 0.00 0.00 176.83 175.24 1pku h ARG 27 N 0.00 0.71 0.07 2.24 2.43 -0.85 -2.80 114.38 116.19 1pku h ARG 27 Ca 0.00 -0.74 -0.25 0.00 -0.81 0.00 0.00 59.98 58.18 1pku h ARG 27 Cb 0.64 0.21 -0.00 0.00 -0.42 0.00 0.00 29.97 30.39 1pku h ARG 27 CO 0.00 1.32 -1.10 0.74 -1.51 0.00 0.00 179.97 179.42 1pku h PHE 28 N 0.40 0.44 -0.25 2.20 -1.00 -1.43 -2.88 116.94 114.41 1pku h PHE 28 Ca -0.12 -0.29 -0.03 0.00 2.81 0.00 0.00 57.97 60.34 1pku h PHE 28 Cb 1.66 -0.03 -0.01 0.00 3.61 0.00 0.00 35.95 41.18 1pku h PHE 28 CO 0.10 1.18 0.03 0.93 -1.61 0.00 0.00 178.31 178.94 1pku h GLU 29 N 0.10 0.42 -0.02 1.51 5.08 -1.38 -2.59 114.58 117.70 1pku h GLU 29 Ca -0.10 -0.12 -0.07 0.00 -1.00 0.00 0.00 59.36 58.07 1pku h GLU 29 Cb 1.80 -0.05 -0.01 0.00 0.50 0.00 0.00 28.75 30.99 1pku h GLU 29 CO 0.18 0.56 -0.32 0.87 -1.00 0.00 0.00 179.01 179.30 1pku h LYS 30 N 0.23 0.04 0.00 2.33 1.57 -1.59 -2.09 116.57 117.05 1pku h LYS 30 Ca 0.08 -0.01 -0.03 0.00 -1.87 0.00 0.00 60.65 58.81 1pku h LYS 30 Cb 0.35 -0.00 -0.00 0.00 0.08 0.00 0.00 32.23 32.65 1pku h LYS 30 CO 0.01 0.36 -0.15 -0.22 -0.57 0.00 0.00 179.45 178.88 1pku h LYS 31 N 0.04 0.00 0.00 3.15 1.63 -1.41 -3.46 116.57 116.52 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 0.59 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.22 1pku h LYS 31 CO 0.04 0.15 0.00 0.41 -3.45 0.00 0.00 179.45 176.60 1pku n GLY 32 N -0.62 0.73 3.79 5.01 0.00 -0.79 -5.10 105.19 108.21 1pku n GLY 32 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.67 1pku n GLY 32 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1pku s PHE 33 N -2.00 2.80 -0.14 1.61 0.08 -0.99 -5.00 117.98 114.35 1pku s PHE 33 Ca 0.00 1.53 -0.09 0.00 0.12 0.00 0.00 56.93 58.49 1pku s PHE 33 Cb 0.00 -3.11 -0.04 0.00 -0.57 0.00 0.00 43.02 39.30 1pku s PHE 33 CO 0.00 -1.39 0.18 0.71 -0.10 0.00 0.00 175.22 174.62 1pku s TYR 34 N -2.30 3.54 -0.17 0.36 4.12 0.08 -4.54 117.35 118.45 1pku s TYR 34 Ca 0.66 0.52 -0.22 0.00 0.02 0.00 0.00 57.07 58.06 1pku s TYR 34 Cb -0.19 -2.07 -0.03 0.00 -1.52 0.00 0.00 41.96 38.15 1pku s TYR 34 CO 0.37 0.55 0.65 -1.17 0.02 0.00 0.00 175.55 175.97 1pku s LEU 35 N -0.49 4.18 -0.10 -1.29 0.20 -1.26 -0.74 118.68 119.19 1pku s LEU 35 Ca 0.14 0.93 0.08 0.00 0.69 0.00 0.00 54.13 55.96 1pku s LEU 35 Cb -0.12 -2.95 -0.12 0.00 -0.43 0.00 0.00 46.19 42.57 1pku s LEU 35 CO 0.03 -0.25 0.02 0.54 -0.29 0.00 0.00 176.35 176.40 1pku n ARG 36 N 4.79 2.17 -3.74 1.98 5.12 -0.03 -4.92 116.66 122.03 1pku n ARG 36 Ca -0.01 0.00 -0.13 0.00 -1.93 0.00 0.00 57.85 55.78 1pku n ARG 36 Cb 0.50 -1.25 -0.10 0.00 -1.16 0.00 0.00 32.46 30.45 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 -4.31 -0.28 -0.28 -0.13 0.00 -1.17 -0.56 107.32 100.60 1pku s GLY 37 Ca -0.06 1.00 -0.15 0.00 0.00 0.00 0.00 44.72 45.50 1pku s GLY 37 CO 0.39 0.84 0.67 -0.29 0.00 0.00 0.00 173.10 174.70 1pku s MET 38 N -0.01 0.68 -0.15 2.90 0.00 -1.26 -0.66 119.30 120.81 1pku s MET 38 Ca -0.02 1.23 -0.15 0.00 0.00 0.00 0.00 55.69 56.75 1pku s MET 38 Cb -0.03 0.21 0.04 0.00 0.00 0.00 0.00 34.83 35.05 1pku s MET 38 CO 0.01 -0.16 0.42 -1.59 0.00 0.00 0.00 175.02 173.70 1pku s LYS 39 N 1.76 0.50 -0.27 4.11 -2.85 -0.12 -5.00 119.74 117.87 1pku s LYS 39 Ca -0.10 0.54 -0.15 0.00 -1.00 0.00 0.00 55.97 55.26 1pku s LYS 39 Cb -0.06 0.24 -0.03 0.00 -2.06 0.00 0.00 37.83 35.92 1pku s LYS 39 CO -0.20 -0.07 0.39 0.12 0.10 0.00 0.00 175.35 175.70 1pku s PHE 40 N 0.13 3.25 0.03 1.78 5.36 -1.26 -1.27 117.98 125.99 1pku s PHE 40 Ca -0.01 0.42 -0.17 0.00 -0.96 0.00 0.00 56.93 56.22 1pku s PHE 40 Cb -0.03 -2.60 0.03 0.00 -0.34 0.00 0.00 43.02 40.08 1pku s PHE 40 CO 0.01 -0.25 0.38 0.00 -1.46 0.00 0.00 175.22 173.90 1pku s MET 41 N 2.11 0.85 -0.29 10.12 0.23 -0.90 -4.99 119.30 126.43 1pku s MET 41 Ca 0.16 -0.35 -0.15 0.00 -1.03 0.00 0.00 55.69 54.32 1pku s MET 41 Cb -0.16 0.38 -0.03 0.00 -1.53 0.00 0.00 34.83 33.49 1pku s MET 41 CO 0.10 -0.28 0.37 -0.80 -2.03 0.00 0.00 175.02 172.38 1pku s ASN 42 N -1.87 6.23 0.30 -1.18 0.01 -1.26 -1.26 114.94 115.91 1pku s ASN 42 Ca -0.07 0.12 -0.28 0.00 -0.71 0.00 0.00 52.86 51.92 1pku s ASN 42 Cb -0.02 -2.21 -0.09 0.00 0.41 0.00 0.00 41.25 39.34 1pku s ASN 42 CO -0.01 -0.24 1.05 -0.69 -1.51 0.00 0.00 177.10 175.71 1pku s VAL 43 N 2.07 3.67 0.01 1.60 1.01 -1.26 -5.04 120.40 122.46 1pku s VAL 43 Ca 0.14 1.58 -0.02 0.00 0.00 0.00 0.00 61.98 63.68 1pku s VAL 43 Cb -0.16 -3.97 -0.04 0.00 0.00 0.00 0.00 36.38 32.21 1pku s VAL 43 CO 0.11 0.30 0.19 -1.61 0.00 0.00 0.00 175.10 174.09 1pku s GLU 44 N -1.65 3.44 0.21 2.72 2.02 -1.26 -4.70 118.70 119.48 1pku s GLU 44 Ca 0.47 -0.36 -0.14 0.00 0.02 0.00 0.00 54.97 54.96 1pku s GLU 44 Cb -0.28 -3.08 0.24 0.00 0.10 0.00 0.00 34.13 31.11 1pku s GLU 44 CO 0.36 0.65 1.62 -0.09 0.02 0.00 0.00 175.26 177.82 1pku h ARG 45 N 3.57 -0.01 -0.76 1.61 2.43 -1.96 0.29 114.38 119.54 1pku h ARG 45 Ca -0.48 0.00 0.11 0.00 -0.81 0.00 0.00 59.98 58.81 1pku h ARG 45 Cb 1.18 0.00 -0.08 0.00 -0.42 0.00 0.00 29.97 30.65 1pku h ARG 45 CO 0.71 -0.01 0.37 0.66 -1.51 0.00 0.00 179.97 180.20 1pku h SER 46 N -0.01 0.46 -0.18 -3.80 4.64 -1.99 0.49 113.55 113.16 1pku h SER 46 Ca 0.30 0.08 -0.05 0.00 -0.47 0.00 0.00 61.79 61.65 1pku h SER 46 Cb 0.48 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.57 1pku h SER 46 CO -0.66 0.23 -0.07 0.15 -0.87 0.00 0.00 176.83 175.61 1pku h PHE 47 N 0.59 0.42 -0.91 4.77 3.04 -1.57 -1.34 116.94 121.94 1pku h PHE 47 Ca 0.39 -0.10 0.14 0.00 3.98 0.00 0.00 57.97 62.38 1pku h PHE 47 Cb 0.48 -0.10 -0.07 0.00 2.56 0.00 0.00 35.95 38.82 1pku h PHE 47 CO -0.11 0.66 0.58 0.00 -2.02 0.00 0.00 178.31 177.42 1pku h ALA 48 N 0.70 1.80 -0.15 2.41 0.00 0.72 -0.90 119.26 123.82 1pku h ALA 48 Ca 0.04 0.02 -0.20 0.00 0.00 0.00 0.00 54.91 54.77 1pku h ALA 48 Cb 0.54 -0.13 0.00 0.00 0.00 0.00 0.00 17.79 18.20 1pku h ALA 48 CO 0.02 -0.04 -0.71 1.96 0.00 0.00 0.00 179.25 180.48 1pku h GLN 49 N 0.72 0.67 0.28 0.00 4.20 0.23 -2.50 115.11 118.70 1pku h GLN 49 Ca 0.46 -0.51 -0.01 0.00 0.06 0.00 0.00 58.65 58.64 1pku h GLN 49 Cb 0.70 0.10 0.00 0.00 0.30 0.00 0.00 27.48 28.58 1pku h GLN 49 CO -0.22 1.13 -0.13 1.96 -0.67 0.00 0.00 178.83 180.90 1pku h GLN 50 N 0.47 -0.36 -0.04 1.46 4.20 -0.10 0.46 115.11 121.19 1pku h GLN 50 Ca -0.03 0.02 0.03 0.00 0.06 0.00 0.00 58.65 58.73 1pku h GLN 50 Cb 1.31 0.08 -0.06 0.00 0.30 0.00 0.00 27.48 29.12 1pku h GLN 50 CO 0.14 -0.14 -0.52 1.25 -0.67 0.00 0.00 178.83 178.89 1pku h HIS 51 N -0.52 -1.53 0.00 2.96 2.76 -1.26 -0.94 115.15 116.61 1pku h HIS 51 Ca -0.04 0.05 0.00 0.00 -2.20 0.00 0.00 60.37 58.18 1pku h HIS 51 Cb 0.39 0.67 0.00 0.00 1.55 0.00 0.00 27.41 30.02 1pku h HIS 51 CO -0.02 -0.56 0.00 0.66 -1.30 0.00 0.00 177.93 176.71 1pku n TYR 52 N -5.46 0.00 0.30 5.26 4.01 -0.94 -3.97 117.16 116.36 1pku n TYR 52 Ca -0.07 0.00 0.14 0.00 -0.16 0.00 0.00 57.90 57.82 1pku n TYR 52 Cb 0.39 -0.04 0.72 0.00 -0.31 0.00 0.00 39.34 40.11 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 3.76 1.50 0.00 -0.72 0.00 0.14 -0.36 119.26 123.59 1pku h ALA 53 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1pku h ALA 53 Cb 0.03 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.83 1pku h ALA 53 CO 0.00 -0.45 0.09 -3.47 0.00 0.00 0.00 179.25 175.42 1pku n ASP 54 N -2.94 0.06 -2.61 0.00 2.03 -1.26 -1.95 116.55 109.88 1pku n ASP 54 Ca -0.01 0.45 -0.01 0.00 0.52 0.00 0.00 54.79 55.74 1pku n ASP 54 Cb 0.48 -0.45 0.09 0.00 -0.72 0.00 0.00 41.12 40.52 1pku n ASP 54 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 1pku n LEU 55 N -1.51 -0.42 0.18 -2.67 -0.00 -0.14 -4.89 117.00 107.55 1pku n LEU 55 Ca -0.00 -3.07 0.13 0.00 -0.00 0.00 0.00 56.01 53.07 1pku n LEU 55 Cb 0.09 0.21 0.63 0.00 -0.00 0.00 0.00 43.42 44.35 1pku n LEU 55 CO 0.01 1.46 0.89 0.77 -0.00 0.00 0.00 177.39 180.52 1pku h SER 56 N 1.46 0.00 0.13 1.45 4.64 -1.43 -2.34 113.55 117.46 1pku h SER 56 Ca -0.35 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.96 1pku h SER 56 Cb 1.31 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.40 1pku h SER 56 CO -0.07 0.00 -0.06 0.44 -0.87 0.00 0.00 176.83 176.27 1pku h ASP 57 N 0.00 -0.14 -2.63 4.97 3.32 -1.90 -3.47 116.42 116.56 1pku h ASP 57 Ca 0.00 -0.41 -0.52 0.00 0.02 0.00 0.00 57.03 56.12 1pku h ASP 57 Cb 0.15 0.04 0.23 0.00 0.22 0.00 0.00 39.33 39.97 1pku h ASP 57 CO 0.00 0.41 -1.19 0.29 -1.72 0.00 0.00 179.24 177.03 1pku n LYS 58 N -4.90 -0.46 0.36 3.56 5.02 -0.88 -4.97 118.16 115.89 1pku n LYS 58 Ca -0.08 -0.11 -0.15 0.00 -2.02 0.00 0.00 58.31 55.95 1pku n LYS 58 Cb 0.27 -1.54 -0.07 0.00 -0.02 0.00 0.00 35.03 33.67 1pku n LYS 58 CO 0.00 0.00 0.00 -1.35 -0.52 0.00 0.00 177.40 175.53 1pku h PRO 59 N -1.48 -0.92 0.00 1.97 0.11 -1.91 -3.26 132.00 126.52 1pku h PRO 59 Ca -0.45 0.06 0.00 0.00 0.11 0.00 0.00 66.00 65.72 1pku h PRO 59 Cb 1.31 0.21 0.00 0.00 0.11 0.00 0.00 31.00 32.63 1pku h PRO 59 CO 0.31 -0.61 0.00 1.97 -0.21 0.00 0.00 178.00 179.46 1pku n PHE 60 N -5.14 0.00 -0.39 0.65 1.16 -1.26 -3.82 117.46 108.66 1pku n PHE 60 Ca -0.12 0.00 -0.05 0.00 -1.87 0.00 0.00 57.45 55.41 1pku n PHE 60 Cb 0.37 -0.30 -0.02 0.00 -1.61 0.00 0.00 39.48 37.92 1pku n PHE 60 CO 0.00 0.00 0.00 0.34 -1.87 0.00 0.00 176.76 175.23 1pku n PHE 61 N -1.30 -0.17 -0.26 2.97 7.35 -1.23 -0.12 117.46 124.70 1pku n PHE 61 Ca 0.04 1.22 0.05 0.00 -0.76 0.00 0.00 57.45 58.00 1pku n PHE 61 Cb 0.07 -0.74 0.16 0.00 0.35 0.00 0.00 39.48 39.32 1pku n PHE 61 CO 0.00 0.00 0.00 -1.35 -0.76 0.00 0.00 176.76 174.65 1pku h PRO 62 N 0.00 0.09 0.07 -7.13 0.11 -1.85 -1.55 132.00 121.73 1pku h PRO 62 Ca 0.26 -0.01 0.02 0.00 0.11 0.00 0.00 66.00 66.39 1pku h PRO 62 Cb 0.51 -0.02 -0.03 0.00 0.11 0.00 0.00 31.00 31.56 1pku h PRO 62 CO -0.95 0.06 -0.21 0.78 -0.21 0.00 0.00 178.00 177.46 1pku h GLY 63 N 0.09 -0.35 0.28 -0.55 0.00 -0.80 -0.81 103.07 100.92 1pku h GLY 63 Ca 0.42 0.25 0.07 0.00 0.00 0.00 0.00 47.33 48.07 1pku h GLY 63 CO -0.69 -0.19 -0.09 1.41 0.00 0.00 0.00 176.54 176.98 1pku h LEU 64 N -0.37 -0.35 0.15 3.11 4.07 -0.90 0.98 115.31 122.01 1pku h LEU 64 Ca 0.04 0.11 0.01 0.00 0.08 0.00 0.00 57.88 58.12 1pku h LEU 64 Cb 0.42 0.23 -0.03 0.00 1.08 0.00 0.00 40.66 42.36 1pku h LEU 64 CO -0.15 -0.12 -0.24 0.58 -1.08 0.00 0.00 178.44 177.43 1pku h VAL 65 N -0.01 0.48 -0.81 1.22 2.07 -1.15 -1.92 116.25 116.13 1pku h VAL 65 Ca 0.17 0.00 0.01 0.00 0.82 0.00 0.00 66.70 67.70 1pku h VAL 65 Cb 0.27 0.48 -0.04 0.00 -1.52 0.00 0.00 31.29 30.48 1pku h VAL 65 CO -0.37 0.00 0.53 -0.33 0.02 0.00 0.00 177.57 177.42 1pku h GLU 66 N -0.46 1.06 -0.33 1.57 5.08 -0.68 -3.16 114.58 117.67 1pku h GLU 66 Ca 0.02 -0.06 -0.15 0.00 -1.00 0.00 0.00 59.36 58.16 1pku h GLU 66 Cb 0.46 -0.24 -0.00 0.00 0.50 0.00 0.00 28.75 29.47 1pku h GLU 66 CO -0.11 0.70 -0.39 -0.92 -1.00 0.00 0.00 179.01 177.29 1pku h TYR 67 N 1.09 1.03 0.00 4.33 5.03 -0.44 -2.80 116.97 125.21 1pku h TYR 67 Ca 0.30 -0.32 0.00 0.00 2.58 0.00 0.00 58.73 61.28 1pku h TYR 67 Cb -0.13 -0.21 0.00 0.00 1.55 0.00 0.00 36.73 37.95 1pku h TYR 67 CO 0.00 1.13 0.00 1.51 -1.32 0.00 0.00 178.16 179.48 1pku n ILE 68 N -4.12 0.15 0.45 1.81 3.06 -0.76 -2.37 119.36 117.60 1pku n ILE 68 Ca -0.03 0.04 0.06 0.00 -2.50 0.00 0.00 62.75 60.32 1pku n ILE 68 Cb 0.54 -0.67 -0.08 0.00 0.54 0.00 0.00 39.64 39.97 1pku n ILE 68 CO 0.00 0.00 0.00 -0.38 -2.50 0.00 0.00 176.55 173.67 1pku n ILE 69 N -1.15 0.00 0.31 9.51 5.41 -1.16 -4.48 119.36 127.80 1pku n ILE 69 Ca 0.14 -0.22 0.15 0.00 1.00 0.00 0.00 62.75 63.82 1pku n ILE 69 Cb 0.13 0.78 0.69 0.00 -0.71 0.00 0.00 39.64 40.53 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 -4.96 4.38 4.64 -1.20 -3.45 113.55 112.96 1pku h SER 70 Ca 0.00 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 61.31 1pku h SER 70 Cb 0.40 0.00 -0.13 0.00 -0.31 0.00 0.00 62.40 62.36 1pku h SER 70 CO 0.00 0.00 0.24 -0.83 -0.87 0.00 0.00 176.83 175.37 1pku s GLY 71 N -3.85 -0.60 0.67 -0.77 0.00 -1.26 -5.13 107.32 96.38 1pku s GLY 71 Ca 0.01 0.62 -0.17 0.00 0.00 0.00 0.00 44.72 45.18 1pku s GLY 71 CO 0.41 0.25 1.21 2.56 0.00 0.00 0.00 173.10 177.53 1pku s PRO 72 N -3.46 2.52 0.37 2.90 0.04 -1.26 -4.65 135.00 131.47 1pku s PRO 72 Ca 0.00 1.77 0.04 0.00 0.04 0.00 0.00 61.00 62.85 1pku s PRO 72 Cb -0.01 -1.88 -0.05 0.00 0.04 0.00 0.00 34.50 32.61 1pku s PRO 72 CO -0.11 -1.54 0.07 0.14 0.04 0.00 0.00 177.00 175.61 1pku s VAL 73 N -1.83 1.03 -0.31 -0.36 -7.23 -0.39 -4.09 120.40 107.23 1pku s VAL 73 Ca 0.75 -2.00 0.03 0.00 -1.81 0.00 0.00 61.98 58.96 1pku s VAL 73 Cb -0.29 -2.61 0.08 0.00 0.56 0.00 0.00 36.38 34.12 1pku s VAL 73 CO 0.40 0.00 -0.02 -0.69 -0.31 0.00 0.00 175.10 174.49 1pku s VAL 74 N -3.21 2.25 -0.03 1.32 1.01 -0.79 -2.11 120.40 118.85 1pku s VAL 74 Ca 0.30 -2.04 -0.24 0.00 0.00 0.00 0.00 61.98 60.00 1pku s VAL 74 Cb 0.06 -2.52 -0.04 0.00 0.00 0.00 0.00 36.38 33.87 1pku s VAL 74 CO 0.14 -0.36 0.73 0.00 0.00 0.00 0.00 175.10 175.62 1pku s ALA 75 N 0.99 3.34 0.07 5.51 0.00 -0.40 -1.14 121.76 130.13 1pku s ALA 75 Ca 0.02 0.20 -0.06 0.00 0.00 0.00 0.00 51.96 52.12 1pku s ALA 75 Cb -0.19 -2.98 -0.01 0.00 0.00 0.00 0.00 23.12 19.93 1pku s ALA 75 CO -0.07 -0.04 0.11 -1.64 0.00 0.00 0.00 175.76 174.12 1pku s MET 76 N 0.50 0.73 -0.08 0.00 -1.94 0.23 -0.94 119.30 117.80 1pku s MET 76 Ca 0.38 -1.00 0.01 0.00 -1.71 0.00 0.00 55.69 53.38 1pku s MET 76 Cb -0.19 0.28 0.02 0.00 2.01 0.00 0.00 34.83 36.95 1pku s MET 76 CO 0.20 -0.20 -0.08 0.08 -0.01 0.00 0.00 175.02 175.01 1pku s VAL 77 N -3.64 0.94 -0.04 -6.03 1.01 0.17 -1.08 120.40 111.73 1pku s VAL 77 Ca 0.04 -0.31 0.06 0.00 0.00 0.00 0.00 61.98 61.77 1pku s VAL 77 Cb 0.05 -0.92 -0.01 0.00 0.00 0.00 0.00 36.38 35.49 1pku s VAL 77 CO -0.09 0.33 -0.23 0.26 0.00 0.00 0.00 175.10 175.36 1pku s TRP 78 N 1.14 2.16 0.06 5.22 0.52 -0.57 -0.85 118.94 126.62 1pku s TRP 78 Ca -0.06 -0.53 0.08 0.00 0.02 0.00 0.00 56.10 55.61 1pku s TRP 78 Cb -0.14 -1.41 -0.03 0.00 -1.15 0.00 0.00 33.47 30.73 1pku s TRP 78 CO -0.01 -0.12 -0.19 -2.00 0.02 0.00 0.00 176.95 174.65 1pku s GLU 79 N -0.32 1.98 0.00 4.98 2.12 0.08 -0.53 118.70 127.01 1pku s GLU 79 Ca 0.03 -1.04 0.00 0.00 0.36 0.00 0.00 54.97 54.32 1pku s GLU 79 Cb -0.11 -2.16 0.00 0.00 0.26 0.00 0.00 34.13 32.12 1pku s GLU 79 CO 0.01 0.52 0.00 0.41 -0.54 0.00 0.00 175.26 175.67 1pku n GLY 80 N 1.37 1.31 3.68 -1.50 0.00 -0.85 -0.74 105.19 108.47 1pku n GLY 80 Ca -0.16 -1.25 -0.42 0.00 0.00 0.00 0.00 46.02 44.18 1pku n GLY 80 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1pku s LYS 81 N -1.96 4.30 -1.42 1.61 2.20 -1.26 -3.12 119.74 120.08 1pku s LYS 81 Ca 0.00 1.86 0.00 0.00 -0.36 0.00 0.00 55.97 57.47 1pku s LYS 81 Cb 0.00 -3.60 0.00 0.00 -1.51 0.00 0.00 37.83 32.72 1pku s LYS 81 CO 0.00 -0.56 0.00 -3.47 -0.36 0.00 0.00 175.35 170.96 1pku n ASP 82 N 5.48 -4.66 -0.17 1.43 2.03 -1.26 -4.92 116.55 114.47 1pku n ASP 82 Ca 0.13 0.16 -0.01 0.00 0.52 0.00 0.00 54.79 55.59 1pku n ASP 82 Cb 0.44 -3.66 0.08 0.00 -0.72 0.00 0.00 41.12 37.27 1pku n ASP 82 CO 0.00 0.00 0.00 0.58 -1.92 0.00 0.00 177.20 175.86 1pku h VAL 83 N 0.00 0.67 0.58 5.18 2.07 -1.83 0.46 116.25 123.37 1pku h VAL 83 Ca -0.33 -0.07 -0.02 0.00 0.82 0.00 0.00 66.70 67.09 1pku h VAL 83 Cb 1.13 0.43 -0.01 0.00 -1.52 0.00 0.00 31.29 31.32 1pku h VAL 83 CO 0.43 0.04 -0.38 0.58 0.02 0.00 0.00 177.57 178.27 1pku h VAL 84 N 0.22 0.24 0.37 2.57 2.07 -1.88 0.55 116.25 120.38 1pku h VAL 84 Ca 0.27 0.00 -0.02 0.00 0.82 0.00 0.00 66.70 67.78 1pku h VAL 84 Cb 0.39 0.24 0.00 0.00 -1.52 0.00 0.00 31.29 30.40 1pku h VAL 84 CO -0.37 0.00 -0.18 0.00 0.02 0.00 0.00 177.57 177.04 1pku h ALA 85 N -0.58 -0.49 -0.68 1.67 0.00 -1.83 -2.87 119.26 114.48 1pku h ALA 85 Ca -0.07 -0.17 0.07 0.00 0.00 0.00 0.00 54.91 54.74 1pku h ALA 85 Cb 0.75 0.19 -0.04 0.00 0.00 0.00 0.00 17.79 18.68 1pku h ALA 85 CO 0.06 -0.65 0.45 1.15 0.00 0.00 0.00 179.25 180.26 1pku h THR 86 N -0.74 0.98 -0.79 0.00 2.02 -0.09 -1.33 112.91 112.95 1pku h THR 86 Ca -0.05 -0.22 -0.03 0.00 0.77 0.00 0.00 66.41 66.88 1pku h THR 86 Cb 0.51 0.28 -0.04 0.00 -1.74 0.00 0.00 68.15 67.16 1pku h THR 86 CO 0.08 0.12 0.38 1.23 0.37 0.00 0.00 175.52 177.70 1pku h GLY 87 N 0.64 1.21 1.97 2.16 0.00 0.18 0.26 103.07 109.48 1pku h GLY 87 Ca 0.30 -0.59 -0.12 0.00 0.00 0.00 0.00 47.33 46.92 1pku h GLY 87 CO -0.10 0.56 -0.58 3.21 0.00 0.00 0.00 176.54 179.63 1pku h ARG 88 N 1.12 0.04 -0.31 4.80 3.08 -1.06 -0.10 114.38 121.94 1pku h ARG 88 Ca 0.27 -0.02 -0.17 0.00 0.07 0.00 0.00 59.98 60.13 1pku h ARG 88 Cb 0.11 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.16 1pku h ARG 88 CO -0.03 0.61 -0.46 -0.09 -1.07 0.00 0.00 179.97 178.92 1pku h ARG 89 N 0.03 0.83 -0.03 0.04 2.43 -0.26 0.26 114.38 117.68 1pku h ARG 89 Ca -0.01 -0.48 -0.14 0.00 -0.81 0.00 0.00 59.98 58.55 1pku h ARG 89 Cb 1.04 0.04 -0.01 0.00 -0.42 0.00 0.00 29.97 30.61 1pku h ARG 89 CO 0.08 1.12 -0.62 0.82 -1.51 0.00 0.00 179.97 179.86 1pku h ILE 90 N 0.66 1.42 -0.00 1.20 2.04 -0.28 -3.11 117.51 119.44 1pku h ILE 90 Ca 0.04 -2.06 -0.23 0.00 1.00 0.00 0.00 64.86 63.61 1pku h ILE 90 Cb 1.05 2.08 0.02 0.00 -0.74 0.00 0.00 36.82 39.23 1pku h ILE 90 CO 0.10 0.60 -0.88 0.40 0.00 0.00 0.00 178.15 178.37 1pku h ILE 91 N 0.09 1.33 0.00 -0.67 2.04 -0.85 -0.20 117.51 119.24 1pku h ILE 91 Ca -0.01 -2.18 0.00 0.00 1.00 0.00 0.00 64.86 63.67 1pku h ILE 91 Cb 1.11 2.45 0.00 0.00 -0.74 0.00 0.00 36.82 39.64 1pku h ILE 91 CO 0.09 0.66 0.00 0.61 0.00 0.00 0.00 178.15 179.51 1pku n GLY 92 N 1.07 0.24 3.58 5.37 0.00 0.07 -1.13 105.19 114.38 1pku n GLY 92 Ca -0.11 -1.81 -0.36 0.00 0.00 0.00 0.00 46.02 43.75 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 0.43 -0.58 -0.23 4.61 0.00 -1.26 -4.90 120.51 118.59 1pku n ALA 93 Ca 0.00 -0.21 0.02 0.00 0.00 0.00 0.00 53.44 53.26 1pku n ALA 93 Cb 0.00 -2.05 0.14 0.00 0.00 0.00 0.00 19.45 17.54 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 -0.30 0.73 -3.37 0.00 2.02 -1.97 -3.38 112.91 106.64 1pku h THR 94 Ca -0.47 -0.15 -0.59 0.00 0.77 0.00 0.00 66.41 65.97 1pku h THR 94 Cb 1.34 0.25 -0.09 0.00 -1.74 0.00 0.00 68.15 67.91 1pku h THR 94 CO 0.46 0.08 0.53 -0.13 0.37 0.00 0.00 175.52 176.83 1pku s ARG 95 N -6.06 4.03 0.23 6.66 0.52 -1.26 -4.55 118.95 118.51 1pku s ARG 95 Ca -0.13 0.78 -0.08 0.00 -0.52 0.00 0.00 55.73 55.79 1pku s ARG 95 Cb 0.19 -3.71 0.37 0.00 0.52 0.00 0.00 34.95 32.31 1pku s ARG 95 CO 0.75 -0.71 1.70 -1.35 0.02 0.00 0.00 175.30 175.72 1pku h PRO 96 N 8.02 0.28 0.00 3.54 0.11 -1.78 0.67 132.00 142.84 1pku h PRO 96 Ca -0.23 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.86 1pku h PRO 96 Cb 1.09 -0.06 0.00 0.00 0.11 0.00 0.00 31.00 32.13 1pku h PRO 96 CO 0.92 0.19 0.00 -2.67 -0.21 0.00 0.00 178.00 176.23 1pku n TRP 97 N -5.12 0.00 0.06 0.65 2.14 -1.26 -0.87 117.44 113.04 1pku n TRP 97 Ca 0.11 0.00 0.01 0.00 2.07 0.00 0.00 57.50 59.69 1pku n TRP 97 Cb 0.37 -0.09 -0.01 0.00 -0.81 0.00 0.00 31.31 30.78 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 -1.09 4.58 -2.00 -2.67 1.02 0.15 -5.04 120.64 115.60 1pku n GLU 98 Ca 0.05 -0.00 -0.39 0.00 -0.02 0.00 0.00 57.16 56.79 1pku n GLU 98 Cb 0.03 -0.71 0.00 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 -1.44 3.17 0.29 0.62 0.00 -0.05 -4.81 121.76 119.54 1pku s ALA 99 Ca 0.00 1.25 -0.25 0.00 0.00 0.00 0.00 51.96 52.97 1pku s ALA 99 Cb 0.01 -3.50 -0.09 0.00 0.00 0.00 0.00 23.12 19.53 1pku s ALA 99 CO 0.07 -0.94 0.89 0.00 0.00 0.00 0.00 175.76 175.78 1pku s ALA 100 N -1.29 3.27 0.28 0.00 0.00 -1.26 -4.73 121.76 118.03 1pku s ALA 100 Ca 0.60 0.44 -0.29 0.00 0.00 0.00 0.00 51.96 52.71 1pku s ALA 100 Cb -0.38 -3.10 -0.14 0.00 0.00 0.00 0.00 23.12 19.50 1pku s ALA 100 CO 0.48 0.22 1.19 -2.30 0.00 0.00 0.00 175.76 175.35 1pku n PRO 101 N 0.69 1.69 0.00 0.00 -0.02 -1.26 -1.66 135.00 134.44 1pku n PRO 101 Ca 0.00 0.60 0.00 0.00 -2.02 0.00 0.00 63.50 62.08 1pku n PRO 101 Cb 0.50 -2.10 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 1.38 2.64 3.90 -1.23 0.00 -1.26 -5.06 105.19 105.56 1pku n GLY 102 Ca 0.09 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1pku n GLY 102 CO 0.00 0.00 0.00 -0.51 0.00 0.00 0.00 173.32 172.81 1pku s THR 103 N -2.76 4.92 0.12 2.61 -4.23 -0.66 -4.95 115.64 110.69 1pku s THR 103 Ca 0.00 0.26 -0.24 0.00 -1.18 0.00 0.00 61.69 60.53 1pku s THR 103 Cb 0.00 -3.76 -0.06 0.00 1.34 0.00 0.00 72.50 70.02 1pku s THR 103 CO 0.00 -0.47 1.67 0.40 -0.54 0.00 0.00 174.62 175.67 1pku h ILE 104 N 1.09 0.60 -0.89 2.99 2.04 -1.05 -0.73 117.51 121.55 1pku h ILE 104 Ca -0.47 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.40 1pku h ILE 104 Cb 1.19 0.60 -0.05 0.00 -0.74 0.00 0.00 36.82 37.82 1pku h ILE 104 CO 0.64 0.00 0.59 0.03 0.00 0.00 0.00 178.15 179.42 1pku h ARG 105 N -0.26 1.16 -0.56 2.37 3.08 -1.37 0.33 114.38 119.13 1pku h ARG 105 Ca 0.06 -0.07 -0.05 0.00 0.07 0.00 0.00 59.98 59.99 1pku h ARG 105 Cb 0.34 -0.26 -0.03 0.00 0.08 0.00 0.00 29.97 30.10 1pku h ARG 105 CO -0.17 0.77 0.16 0.00 -1.07 0.00 0.00 179.97 179.66 1pku h ALA 106 N 1.45 1.23 0.00 0.04 0.00 -1.65 -1.82 119.26 118.51 1pku h ALA 106 Ca 0.33 -0.19 -0.08 0.00 0.00 0.00 0.00 54.91 54.97 1pku h ALA 106 Cb -0.12 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.43 1pku h ALA 106 CO -0.08 0.54 -1.28 -0.25 0.00 0.00 0.00 179.25 178.19 1pku n ASP 107 N -4.28 0.77 0.00 0.00 8.00 -0.33 -4.62 116.55 116.10 1pku n ASP 107 Ca 0.04 0.32 0.00 0.00 0.71 0.00 0.00 54.79 55.86 1pku n ASP 107 Cb 0.21 0.45 0.00 0.00 -0.02 0.00 0.00 41.12 41.76 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 -2.74 0.00 -4.20 1.24 0.53 0.11 -5.08 117.16 107.02 1pku n TYR 108 Ca -0.05 0.00 -0.24 0.00 -1.02 0.00 0.00 57.90 56.59 1pku n TYR 108 Cb 0.68 0.00 -0.07 0.00 -1.03 0.00 0.00 39.34 38.92 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 -0.97 3.38 0.00 -0.72 0.00 -0.69 -4.98 121.76 117.77 1pku s ALA 109 Ca 0.00 -1.90 0.00 0.00 0.00 0.00 0.00 51.96 50.06 1pku s ALA 109 Cb 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 23.12 22.56 1pku s ALA 109 CO 0.00 0.04 0.00 0.28 0.00 0.00 0.00 175.76 176.08 1pku n VAL 110 N -1.07 0.00 -4.42 0.00 0.31 -1.26 -4.80 118.33 107.08 1pku n VAL 110 Ca -0.03 0.00 -0.24 0.00 -0.01 0.00 0.00 64.34 64.05 1pku n VAL 110 Cb 0.62 -0.79 -0.10 0.00 -0.91 0.00 0.00 33.84 32.66 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 -1.85 1.80 0.32 5.55 2.02 -1.26 -4.46 118.70 120.82 1pku s GLU 111 Ca 0.00 -1.66 0.06 0.00 0.02 0.00 0.00 54.97 53.39 1pku s GLU 111 Cb 0.00 -1.87 0.54 0.00 0.10 0.00 0.00 34.13 32.90 1pku s GLU 111 CO 0.00 0.35 1.77 0.28 0.02 0.00 0.00 175.26 177.68 1pku h VAL 112 N 2.29 1.26 0.00 2.63 2.07 -1.98 -2.41 116.25 120.10 1pku h VAL 112 Ca -0.42 -1.21 -0.04 0.00 0.82 0.00 0.00 66.70 65.86 1pku h VAL 112 Cb 1.25 1.42 -0.01 0.00 -1.52 0.00 0.00 31.29 32.43 1pku h VAL 112 CO 0.59 0.37 -0.19 1.23 0.02 0.00 0.00 177.57 179.59 1pku h GLY 113 N 1.01 0.00 -5.27 2.17 0.00 -1.96 -3.17 103.07 95.85 1pku h GLY 113 Ca 0.04 0.00 -0.52 0.00 0.00 0.00 0.00 47.33 46.85 1pku h GLY 113 CO 0.05 0.00 -0.90 0.54 0.00 0.00 0.00 176.54 176.22 1pku n ARG 114 N -3.51 2.32 -0.61 4.80 5.12 -1.00 -4.89 116.66 118.89 1pku n ARG 114 Ca -0.01 -4.12 -0.12 0.00 -1.93 0.00 0.00 57.85 51.67 1pku n ARG 114 Cb 0.35 -1.93 0.09 0.00 -1.16 0.00 0.00 32.46 29.80 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 3.43 0.00 0.55 0.23 -0.94 -4.42 115.26 113.99 1pku n ASN 115 Ca 0.27 -2.80 0.00 0.00 -0.53 0.00 0.00 54.58 51.52 1pku n ASN 115 Cb 0.59 -0.68 0.00 0.00 -2.08 0.00 0.00 39.78 37.62 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 -0.31 0.00 -3.59 3.53 0.31 -1.26 -4.84 118.33 112.18 1pku n VAL 116 Ca 0.30 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.49 1pku n VAL 116 Cb 1.07 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 33.95 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 0.03 0.02 2.52 2.07 -1.26 -1.87 121.20 122.71 1pku s ILE 117 Ca 0.00 -0.28 0.08 0.00 -1.41 0.00 0.00 60.65 59.04 1pku s ILE 117 Cb 0.00 -0.97 -0.02 0.00 0.13 0.00 0.00 42.46 41.59 1pku s ILE 117 CO 0.00 -0.15 -0.23 -2.28 -1.91 0.00 0.00 174.94 170.37 1pku s HIS 118 N -2.48 1.99 0.00 3.50 5.65 0.70 -4.91 115.29 119.73 1pku s HIS 118 Ca -0.05 -0.38 -0.00 0.00 0.25 0.00 0.00 55.06 54.87 1pku s HIS 118 Cb -0.01 -1.22 -0.00 0.00 -1.18 0.00 0.00 32.58 30.17 1pku s HIS 118 CO -0.02 0.06 0.00 0.20 -0.65 0.00 0.00 174.74 174.33 1pku s GLY 119 N -0.97 0.06 0.35 1.59 0.00 -1.26 -0.63 107.32 106.45 1pku s GLY 119 Ca 0.09 -0.13 -0.26 0.00 0.00 0.00 0.00 44.72 44.42 1pku s GLY 119 CO 0.01 -0.15 0.86 1.44 0.00 0.00 0.00 173.10 175.25 1pku n SER 120 N 2.66 0.56 -0.73 1.64 7.64 -0.46 -4.90 113.62 120.03 1pku n SER 120 Ca -0.15 1.07 0.10 0.00 1.01 0.00 0.00 58.87 60.90 1pku n SER 120 Cb 0.59 -1.24 0.06 0.00 -1.01 0.00 0.00 64.21 62.61 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 1.11 2.50 -3.55 6.43 5.75 -1.26 -4.73 116.55 122.80 1pku n ASP 121 Ca 0.11 -1.75 -0.09 0.00 -0.01 0.00 0.00 54.79 53.05 1pku n ASP 121 Cb 0.35 0.14 -0.02 0.00 -1.03 0.00 0.00 41.12 40.56 1pku n ASP 121 CO 0.00 0.00 0.00 -0.94 -0.11 0.00 0.00 177.20 176.15 1pku s SER 122 N -1.91 -0.40 0.23 -1.12 1.04 -1.26 -4.96 113.70 105.32 1pku s SER 122 Ca 0.22 -0.13 -0.07 0.00 0.48 0.00 0.00 55.95 56.46 1pku s SER 122 Cb 0.17 0.52 0.21 0.00 0.10 0.00 0.00 66.02 67.02 1pku s SER 122 CO 0.34 -0.87 1.81 -0.37 0.98 0.00 0.00 173.24 175.12 1pku h VAL 123 N 2.00 1.26 0.66 5.02 -1.51 -1.93 -0.28 116.25 121.47 1pku h VAL 123 Ca -0.26 -0.77 -0.03 0.00 -1.23 0.00 0.00 66.70 64.40 1pku h VAL 123 Cb 1.27 0.27 0.01 0.00 -2.13 0.00 0.00 31.29 30.70 1pku h VAL 123 CO 0.32 0.32 -0.32 0.44 -1.23 0.00 0.00 177.57 177.10 1pku h ASP 124 N 1.15 -0.75 -0.78 4.19 3.32 -1.97 -1.10 116.42 120.48 1pku h ASP 124 Ca 0.27 -0.01 0.15 0.00 0.02 0.00 0.00 57.03 57.46 1pku h ASP 124 Cb 0.17 0.19 -0.05 0.00 0.22 0.00 0.00 39.33 39.86 1pku h ASP 124 CO -0.03 -0.43 0.52 0.78 -1.72 0.00 0.00 179.24 178.36 1pku h ASN 125 N -1.06 0.41 -0.31 6.45 2.35 -1.95 0.68 115.58 122.16 1pku h ASN 125 Ca -0.09 0.03 -0.01 0.00 -0.55 0.00 0.00 56.30 55.67 1pku h ASN 125 Cb 0.72 -0.06 -0.01 0.00 0.05 0.00 0.00 38.32 39.02 1pku h ASN 125 CO 0.15 0.21 0.15 1.23 -1.65 0.00 0.00 177.43 177.52 1pku h GLY 126 N 0.44 0.48 1.42 2.83 0.00 -0.71 -0.79 103.07 106.73 1pku h GLY 126 Ca 0.39 -0.24 -0.06 0.00 0.00 0.00 0.00 47.33 47.42 1pku h GLY 126 CO -0.13 0.22 0.05 0.50 0.00 0.00 0.00 176.54 177.18 1pku h LYS 127 N 0.37 0.73 -0.29 4.80 1.57 0.39 -1.56 116.57 122.58 1pku h LYS 127 Ca 0.11 -0.16 -0.17 0.00 -1.87 0.00 0.00 60.65 58.55 1pku h LYS 127 Cb 0.11 -0.10 -0.00 0.00 0.08 0.00 0.00 32.23 32.32 1pku h LYS 127 CO -0.01 0.71 -0.50 -0.22 -0.57 0.00 0.00 179.45 178.85 1pku h LYS 128 N 0.69 0.81 -0.40 3.15 1.63 -0.92 -2.60 116.57 118.93 1pku h LYS 128 Ca 0.15 -0.49 -0.14 0.00 -0.85 0.00 0.00 60.65 59.31 1pku h LYS 128 Cb 0.36 0.05 -0.01 0.00 -0.60 0.00 0.00 32.23 32.02 1pku h LYS 128 CO 0.01 1.12 -0.31 0.93 -3.45 0.00 0.00 179.45 177.75 1pku h GLU 129 N 0.63 0.92 -0.47 1.90 5.08 -0.97 -1.31 114.58 120.37 1pku h GLU 129 Ca 0.03 -0.45 0.00 0.00 -1.00 0.00 0.00 59.36 57.94 1pku h GLU 129 Cb 1.09 -0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.32 1pku h GLU 129 CO 0.11 1.11 0.31 0.82 -1.00 0.00 0.00 179.01 180.36 1pku h ILE 130 N 0.75 1.12 0.00 3.13 2.04 -1.25 0.24 117.51 123.53 1pku h ILE 130 Ca 0.08 -0.24 -0.13 0.00 1.00 0.00 0.00 64.86 65.57 1pku h ILE 130 Cb 0.90 0.44 -0.02 0.00 -0.74 0.00 0.00 36.82 37.39 1pku h ILE 130 CO 0.08 0.12 -0.64 0.00 0.00 0.00 0.00 178.15 177.72 1pku h ALA 131 N 1.70 0.69 0.00 1.87 0.00 -1.21 -0.51 119.26 121.80 1pku h ALA 131 Ca 0.17 -0.58 -0.00 0.00 0.00 0.00 0.00 54.91 54.50 1pku h ALA 131 Cb -0.06 -0.10 0.00 0.00 0.00 0.00 0.00 17.79 17.62 1pku h ALA 131 CO -0.04 0.80 -0.01 1.25 0.00 0.00 0.00 179.25 181.25 1pku h LEU 132 N 0.00 0.01 0.01 0.00 6.46 0.06 -3.22 115.31 118.62 1pku h LEU 132 Ca -0.01 -0.90 -0.23 0.00 -0.12 0.00 0.00 57.88 56.62 1pku h LEU 132 Cb 1.35 -0.00 -0.03 0.00 -0.73 0.00 0.00 40.66 41.25 1pku h LEU 132 CO 0.08 0.91 -1.14 -0.50 -0.62 0.00 0.00 178.44 177.18 1pku h TRP 133 N -0.90 0.03 -2.02 1.25 4.06 -0.70 -3.38 115.95 114.29 1pku h TRP 133 Ca -0.00 -0.03 -0.56 0.00 2.06 0.00 0.00 58.89 60.36 1pku h TRP 133 Cb 0.91 -0.00 -0.42 0.00 -1.00 0.00 0.00 29.16 28.66 1pku h TRP 133 CO 0.24 1.02 -0.78 1.19 -3.56 0.00 0.00 178.44 176.56 1pku n PHE 134 N -3.31 3.17 0.27 0.49 3.01 -0.20 -4.85 117.46 116.04 1pku n PHE 134 Ca -0.04 -3.73 0.16 0.00 1.01 0.00 0.00 57.45 54.85 1pku n PHE 134 Cb 0.96 -0.39 0.80 0.00 -0.01 0.00 0.00 39.48 40.84 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 2.91 0.00 -0.02 -1.08 0.13 -1.70 -1.60 132.00 130.63 1pku h PRO 135 Ca 0.15 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.28 1pku h PRO 135 Cb 0.69 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.82 1pku h PRO 135 CO 0.76 0.00 0.00 -0.85 -0.23 0.00 0.00 178.00 177.68 1pku n GLU 136 N -2.62 1.24 0.00 0.86 0.00 -1.26 -5.03 120.64 113.82 1pku n GLU 136 Ca -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 57.16 56.80 1pku n GLU 136 Cb 0.11 -1.44 0.00 0.00 0.00 0.00 0.00 31.44 30.11 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 1.01 -0.06 3.86 -1.84 0.00 -0.60 -5.04 105.19 102.51 1pku n GLY 137 Ca 0.20 -1.83 -0.23 0.00 0.00 0.00 0.00 46.02 44.16 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 -1.65 3.11 -0.28 0.99 1.43 -1.26 -4.97 118.68 116.05 1pku s LEU 138 Ca 0.00 -0.98 -0.15 0.00 -1.03 0.00 0.00 54.13 51.97 1pku s LEU 138 Cb 0.00 -1.64 -0.03 0.00 0.03 0.00 0.00 46.19 44.55 1pku s LEU 138 CO 0.00 -0.78 0.38 0.00 0.23 0.00 0.00 176.35 176.18 1pku s ALA 139 N -2.60 3.55 -0.10 4.21 0.00 0.28 -5.03 121.76 122.07 1pku s ALA 139 Ca 0.42 -0.86 -0.26 0.00 0.00 0.00 0.00 51.96 51.26 1pku s ALA 139 Cb -0.01 -2.74 -0.02 0.00 0.00 0.00 0.00 23.12 20.34 1pku s ALA 139 CO 0.25 -0.73 0.86 -1.83 0.00 0.00 0.00 175.76 174.30 1pku s GLU 140 N 2.09 4.40 0.15 0.00 1.03 -1.26 -4.75 118.70 120.35 1pku s GLU 140 Ca 0.15 1.12 -0.21 0.00 0.03 0.00 0.00 54.97 56.06 1pku s GLU 140 Cb -0.16 -3.52 0.06 0.00 -0.80 0.00 0.00 34.13 29.71 1pku s GLU 140 CO 0.10 -0.18 0.55 1.67 -1.33 0.00 0.00 175.26 176.07 1pku s TRP 141 N 1.59 -0.45 -0.40 4.83 1.48 -1.26 -5.14 118.94 119.59 1pku s TRP 141 Ca 0.42 0.23 0.03 0.00 -1.06 0.00 0.00 56.10 55.72 1pku s TRP 141 Cb -0.18 0.47 0.11 0.00 -1.16 0.00 0.00 33.47 32.72 1pku s TRP 141 CO 0.17 -0.80 0.14 0.50 -4.06 0.00 0.00 176.95 172.90 1pku s ARG 142 N -3.71 1.52 0.07 3.25 6.06 -1.26 -5.09 118.95 119.78 1pku s ARG 142 Ca 0.01 -2.02 -0.34 0.00 -2.50 0.00 0.00 55.73 50.88 1pku s ARG 142 Cb -0.00 -3.00 -0.13 0.00 0.06 0.00 0.00 34.95 31.88 1pku s ARG 142 CO -0.12 -1.02 1.70 0.45 -2.50 0.00 0.00 175.30 173.80 1pku n SER 143 N 3.90 3.23 0.08 -2.12 2.88 -1.26 -4.83 113.62 115.49 1pku n SER 143 Ca 0.04 1.04 0.06 0.00 -1.33 0.00 0.00 58.87 58.68 1pku n SER 143 Cb 0.38 -1.41 0.32 0.00 -0.75 0.00 0.00 64.21 62.75 1pku n SER 143 CO 0.00 0.00 0.00 0.59 -1.23 0.00 0.00 175.04 174.40 1pku n ASN 144 N 4.67 0.29 -0.59 -3.46 4.13 -1.26 -2.05 115.26 116.99 1pku n ASN 144 Ca 0.19 0.62 0.11 0.00 1.68 0.00 0.00 54.58 57.18 1pku n ASN 144 Cb 0.29 -0.66 0.37 0.00 -1.54 0.00 0.00 39.78 38.24 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 -1.87 1.77 0.15 3.41 4.77 -1.26 -4.55 117.00 119.41 1pku n LEU 145 Ca 0.00 -0.73 -0.14 0.00 -0.03 0.00 0.00 56.01 55.12 1pku n LEU 145 Cb 0.06 -0.10 -0.08 0.00 -2.33 0.00 0.00 43.42 40.97 1pku n LEU 145 CO 0.08 0.36 0.51 -0.74 -1.33 0.00 0.00 177.39 176.28 1pku h HIS 146 N 2.37 -1.19 0.00 -1.77 2.76 -1.79 -1.32 115.15 114.21 1pku h HIS 146 Ca 0.00 0.02 0.00 0.00 -2.20 0.00 0.00 60.37 58.19 1pku h HIS 146 Cb 0.52 0.49 0.00 0.00 1.55 0.00 0.00 27.41 29.97 1pku h HIS 146 CO 0.10 -0.50 0.00 -0.35 -1.30 0.00 0.00 177.93 175.89 1pku n PRO 147 N -4.86 0.00 -0.00 5.26 -0.04 -1.26 -0.62 135.00 133.47 1pku n PRO 147 Ca -0.08 0.02 0.03 0.00 -0.04 0.00 0.00 63.50 63.43 1pku n PRO 147 Cb 0.35 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.26 1pku n PRO 147 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1pku n TRP 148 N -0.90 0.00 0.20 0.54 5.03 -0.53 -4.54 117.44 117.24 1pku n TRP 148 Ca 0.00 0.00 0.02 0.00 3.03 0.00 0.00 57.50 60.55 1pku n TRP 148 Cb 0.00 -0.01 -0.01 0.00 -1.03 0.00 0.00 31.31 30.26 1pku n TRP 148 CO 0.00 0.00 0.00 0.44 -0.03 0.00 0.00 177.69 178.10 1pku n ILE 149 N -1.21 0.00 -4.91 -0.99 -5.35 0.21 -5.01 119.36 102.09 1pku n ILE 149 Ca 0.01 -0.44 -0.26 0.00 -0.27 0.00 0.00 62.75 61.79 1pku n ILE 149 Cb 0.11 1.04 -0.15 0.00 -1.74 0.00 0.00 39.64 38.89 1pku n ILE 149 CO 0.00 0.00 0.00 -0.31 -1.76 0.00 0.00 176.55 174.48 1pku s TYR 150 N -1.03 1.71 0.00 4.28 1.51 -0.43 -5.09 117.35 118.31 1pku s TYR 150 Ca 0.03 -0.33 0.00 0.00 -1.01 0.00 0.00 57.07 55.77 1pku s TYR 150 Cb 0.04 -1.10 0.00 0.00 -0.11 0.00 0.00 41.96 40.79 1pku s TYR 150 CO 0.13 -0.02 0.00 -1.91 -1.11 0.00 0.00 175.55 172.64