#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1pku s MET 4 N 0.00 2.58 0.86 5.56 -1.94 -1.26 -4.37 119.30 120.73 1pku s MET 4 Ca 0.00 -2.63 -0.12 0.00 -1.71 0.00 0.00 55.69 51.23 1pku s MET 4 Cb 0.00 -3.71 0.11 0.00 2.01 0.00 0.00 34.83 33.23 1pku s MET 4 CO 0.00 -1.18 1.17 -1.83 -0.01 0.00 0.00 175.02 173.17 1pku s GLU 5 N -0.24 1.59 0.17 2.03 -1.05 -1.17 -4.59 118.70 115.43 1pku s GLU 5 Ca 0.18 0.16 0.06 0.00 -0.15 0.00 0.00 54.97 55.22 1pku s GLU 5 Cb -0.19 -1.90 -0.04 0.00 -0.44 0.00 0.00 34.13 31.55 1pku s GLU 5 CO -0.04 -1.86 -0.13 -0.65 0.95 0.00 0.00 175.26 173.53 1pku s GLN 6 N -5.48 1.18 0.01 -4.83 -0.21 -1.26 -1.67 119.66 107.39 1pku s GLN 6 Ca 0.63 -1.48 -0.01 0.00 0.02 0.00 0.00 55.36 54.52 1pku s GLN 6 Cb -0.12 -0.89 -0.01 0.00 1.00 0.00 0.00 33.01 32.99 1pku s GLN 6 CO 0.51 0.14 0.01 0.45 -2.12 0.00 0.00 175.29 174.28 1pku s SER 7 N -3.13 0.11 -0.23 5.90 0.15 -0.62 -4.69 113.70 111.18 1pku s SER 7 Ca 0.18 -0.25 -0.22 0.00 0.70 0.00 0.00 55.95 56.37 1pku s SER 7 Cb -0.00 0.09 -0.02 0.00 -1.71 0.00 0.00 66.02 64.38 1pku s SER 7 CO 0.04 -0.19 0.69 0.12 1.20 0.00 0.00 173.24 175.10 1pku s PHE 8 N -0.85 3.32 -0.15 3.44 5.36 -1.26 -2.44 117.98 125.40 1pku s PHE 8 Ca -0.09 0.95 0.02 0.00 -0.96 0.00 0.00 56.93 56.85 1pku s PHE 8 Cb -0.06 -2.89 0.01 0.00 -0.34 0.00 0.00 43.02 39.74 1pku s PHE 8 CO -0.00 -0.30 -0.20 0.42 -1.46 0.00 0.00 175.22 173.67 1pku s ILE 9 N 2.42 2.20 -0.09 3.12 -1.09 -0.96 -1.80 121.20 125.00 1pku s ILE 9 Ca 0.30 -0.92 0.02 0.00 -2.23 0.00 0.00 60.65 57.82 1pku s ILE 9 Cb -0.16 -1.90 0.01 0.00 -1.58 0.00 0.00 42.46 38.84 1pku s ILE 9 CO 0.09 0.54 -0.16 -0.32 -1.23 0.00 0.00 174.94 173.85 1pku s MET 10 N 0.88 2.25 -0.35 2.79 -2.45 -0.26 -1.03 119.30 121.14 1pku s MET 10 Ca -0.05 -0.59 -0.23 0.00 -1.25 0.00 0.00 55.69 53.57 1pku s MET 10 Cb -0.15 -1.84 0.01 0.00 1.25 0.00 0.00 34.83 34.10 1pku s MET 10 CO -0.03 0.02 0.77 0.42 1.05 0.00 0.00 175.02 177.25 1pku s ILE 11 N 0.75 4.77 0.99 10.11 1.01 -0.29 -0.88 121.20 137.64 1pku s ILE 11 Ca -0.12 0.95 -0.12 0.00 0.00 0.00 0.00 60.65 61.36 1pku s ILE 11 Cb -0.16 -4.18 0.18 0.00 0.01 0.00 0.00 42.46 38.32 1pku s ILE 11 CO 0.02 -0.36 1.08 -0.54 0.00 0.00 0.00 174.94 175.14 1pku s LYS 12 N 3.02 0.50 0.25 2.79 1.02 0.54 -2.20 119.74 125.65 1pku s LYS 12 Ca 0.31 0.96 -0.03 0.00 0.02 0.00 0.00 55.97 57.23 1pku s LYS 12 Cb -0.14 -1.71 0.46 0.00 -0.52 0.00 0.00 37.83 35.93 1pku s LYS 12 CO 0.15 -2.80 1.75 -1.35 -0.92 0.00 0.00 175.35 172.18 1pku h PRO 13 N -1.96 0.54 0.00 -1.68 0.11 -1.82 0.57 132.00 127.75 1pku h PRO 13 Ca -0.52 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.56 1pku h PRO 13 Cb 1.30 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.29 1pku h PRO 13 CO 0.51 0.36 0.00 0.38 -0.21 0.00 0.00 178.00 179.03 1pku h ASP 14 N 0.55 0.00 -0.04 -2.05 -0.00 -1.89 -2.31 116.42 110.69 1pku h ASP 14 Ca 0.42 0.00 -0.17 0.00 -0.00 0.00 0.00 57.03 57.28 1pku h ASP 14 Cb 0.58 0.00 0.01 0.00 -0.00 0.00 0.00 39.33 39.93 1pku h ASP 14 CO -0.36 0.00 -0.66 1.23 -0.00 0.00 0.00 179.24 179.46 1pku h GLY 15 N 1.49 0.56 0.84 7.15 0.00 -0.04 -2.70 103.07 110.37 1pku h GLY 15 Ca 0.00 -0.92 -0.06 0.00 0.00 0.00 0.00 47.33 46.35 1pku h GLY 15 CO 0.00 0.82 -0.08 -2.08 0.00 0.00 0.00 176.54 175.19 1pku h VAL 16 N 0.07 1.29 -0.85 4.60 2.07 -0.87 -2.95 116.25 119.61 1pku h VAL 16 Ca -0.07 -1.12 0.04 0.00 0.82 0.00 0.00 66.70 66.37 1pku h VAL 16 Cb 1.34 1.54 -0.05 0.00 -1.52 0.00 0.00 31.29 32.59 1pku h VAL 16 CO 0.13 0.35 0.54 1.56 0.02 0.00 0.00 177.57 180.17 1pku h GLN 17 N 0.20 1.00 0.00 1.57 1.08 -1.56 -2.52 115.11 114.87 1pku h GLN 17 Ca 0.06 -0.06 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 1pku h GLN 17 Cb 0.56 -0.23 0.00 0.00 -0.05 0.00 0.00 27.48 27.77 1pku h GLN 17 CO 0.03 0.66 0.00 -2.13 -0.95 0.00 0.00 178.83 176.44 1pku n ARG 18 N -4.58 0.04 -1.54 1.46 3.00 -1.02 -4.91 116.66 109.11 1pku n ARG 18 Ca 0.11 0.31 -0.02 0.00 -0.00 0.00 0.00 57.85 58.26 1pku n ARG 18 Cb 0.11 -1.57 -0.00 0.00 0.00 0.00 0.00 32.46 31.00 1pku n ARG 18 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.63 178.04 1pku n GLY 19 N -0.19 0.41 0.83 5.14 0.00 -0.95 -4.97 105.19 105.46 1pku n GLY 19 Ca 0.03 -0.91 0.12 0.00 0.00 0.00 0.00 46.02 45.26 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 -0.23 2.57 0.10 0.99 4.77 -1.13 -4.58 117.00 119.49 1pku n LEU 20 Ca -0.02 -0.93 -0.16 0.00 -0.03 0.00 0.00 56.01 54.87 1pku n LEU 20 Cb 0.29 -0.05 -0.10 0.00 -2.33 0.00 0.00 43.42 41.23 1pku n LEU 20 CO 0.03 0.46 0.51 0.40 -1.33 0.00 0.00 177.39 177.46 1pku h ILE 21 N 3.84 0.00 -0.51 -0.08 2.04 -1.89 -0.94 117.51 119.97 1pku h ILE 21 Ca 0.00 0.00 0.09 0.00 1.00 0.00 0.00 64.86 65.95 1pku h ILE 21 Cb 0.82 0.00 -0.07 0.00 -0.74 0.00 0.00 36.82 36.83 1pku h ILE 21 CO 0.00 0.00 0.08 1.23 0.00 0.00 0.00 178.15 179.46 1pku h GLY 22 N -0.73 0.61 0.81 5.37 0.00 -1.98 -2.30 103.07 104.84 1pku h GLY 22 Ca -0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 47.33 47.30 1pku h GLY 22 CO -0.31 -0.09 -0.19 -0.55 0.00 0.00 0.00 176.54 175.40 1pku h ASP 23 N 0.21 -0.45 -0.72 0.19 3.32 -1.81 -0.35 116.42 116.82 1pku h ASP 23 Ca 0.26 -0.09 0.14 0.00 0.02 0.00 0.00 57.03 57.36 1pku h ASP 23 Cb 0.36 0.12 -0.14 0.00 0.22 0.00 0.00 39.33 39.89 1pku h ASP 23 CO -0.36 -0.17 -0.20 0.40 -1.72 0.00 0.00 179.24 177.20 1pku h ILE 24 N -0.72 0.26 -0.27 0.35 1.08 -1.04 -1.29 117.51 115.87 1pku h ILE 24 Ca -0.05 0.00 -0.04 0.00 -0.39 0.00 0.00 64.86 64.38 1pku h ILE 24 Cb 0.51 0.26 -0.01 0.00 -3.07 0.00 0.00 36.82 34.50 1pku h ILE 24 CO 0.09 0.00 0.03 0.40 -0.69 0.00 0.00 178.15 177.97 1pku h ILE 25 N -0.01 1.24 -0.37 -0.67 2.04 -1.32 -2.98 117.51 115.44 1pku h ILE 25 Ca 0.34 -0.84 0.07 0.00 1.00 0.00 0.00 64.86 65.43 1pku h ILE 25 Cb 0.54 1.27 -0.02 0.00 -0.74 0.00 0.00 36.82 37.87 1pku h ILE 25 CO -0.75 0.27 0.26 0.28 0.00 0.00 0.00 178.15 178.21 1pku h SER 26 N 0.26 0.16 0.95 1.72 0.02 0.02 0.18 113.55 116.87 1pku h SER 26 Ca 0.08 0.00 -0.05 0.00 -0.84 0.00 0.00 61.79 60.98 1pku h SER 26 Cb 0.37 -0.03 0.01 0.00 0.14 0.00 0.00 62.40 62.89 1pku h SER 26 CO 0.01 0.10 -0.46 0.03 -1.14 0.00 0.00 176.83 175.38 1pku h ARG 27 N 0.18 -1.23 -0.13 3.45 3.08 -1.15 -1.54 114.38 117.03 1pku h ARG 27 Ca 0.17 0.08 -0.01 0.00 0.07 0.00 0.00 59.98 60.30 1pku h ARG 27 Cb 0.43 0.28 -0.01 0.00 0.08 0.00 0.00 29.97 30.76 1pku h ARG 27 CO -0.03 -0.82 0.06 0.74 -1.07 0.00 0.00 179.97 178.85 1pku h PHE 28 N -1.34 0.18 -0.46 3.04 -1.00 -1.44 -2.32 116.94 113.59 1pku h PHE 28 Ca -0.13 0.00 -0.05 0.00 2.81 0.00 0.00 57.97 60.60 1pku h PHE 28 Cb 0.98 -0.06 -0.02 0.00 3.61 0.00 0.00 35.95 40.46 1pku h PHE 28 CO 0.00 0.14 0.11 1.49 -1.61 0.00 0.00 178.31 178.44 1pku h GLU 29 N 0.19 0.75 -0.32 1.51 4.81 -0.37 -2.87 114.58 118.26 1pku h GLU 29 Ca 0.05 -0.18 0.00 0.00 -0.13 0.00 0.00 59.36 59.09 1pku h GLU 29 Cb 0.04 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.32 1pku h GLU 29 CO -0.01 0.74 0.00 0.36 -0.73 0.00 0.00 179.01 179.38 1pku n LYS 30 N -4.49 2.05 0.10 1.92 2.85 -0.60 -3.68 118.16 116.31 1pku n LYS 30 Ca 0.01 -1.60 -0.04 0.00 -1.05 0.00 0.00 58.31 55.63 1pku n LYS 30 Cb 0.22 -1.42 0.02 0.00 -0.65 0.00 0.00 35.03 33.20 1pku n LYS 30 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 177.40 177.13 1pku h LYS 31 N 2.98 0.00 0.00 -1.58 1.63 -1.19 -3.47 116.57 114.94 1pku h LYS 31 Ca 0.00 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.80 1pku h LYS 31 Cb 0.66 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.29 1pku h LYS 31 CO 0.00 0.80 0.00 0.41 -3.45 0.00 0.00 179.45 177.21 1pku n GLY 32 N 0.86 0.95 3.85 5.01 0.00 -1.24 -5.11 105.19 109.52 1pku n GLY 32 Ca -0.00 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.70 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 3.48 -0.13 1.61 0.08 -1.22 -4.98 117.98 114.82 1pku s PHE 33 Ca 0.00 1.35 -0.07 0.00 0.12 0.00 0.00 56.93 58.33 1pku s PHE 33 Cb 0.00 -2.70 -0.04 0.00 -0.57 0.00 0.00 43.02 39.71 1pku s PHE 33 CO 0.00 -0.35 0.13 0.71 -0.10 0.00 0.00 175.22 175.62 1pku s TYR 34 N -2.63 3.56 -0.25 0.36 4.12 -0.32 -4.73 117.35 117.45 1pku s TYR 34 Ca 0.57 0.49 -0.24 0.00 0.02 0.00 0.00 57.07 57.90 1pku s TYR 34 Cb -0.10 -1.96 -0.01 0.00 -1.52 0.00 0.00 41.96 38.37 1pku s TYR 34 CO 0.34 0.67 0.81 -1.17 0.02 0.00 0.00 175.55 176.22 1pku s LEU 35 N -0.86 4.08 -0.01 -1.29 0.20 -1.26 -0.42 118.68 119.12 1pku s LEU 35 Ca 0.14 0.96 0.13 0.00 0.69 0.00 0.00 54.13 56.05 1pku s LEU 35 Cb -0.12 -3.15 -0.19 0.00 -0.43 0.00 0.00 46.19 42.31 1pku s LEU 35 CO 0.03 -0.52 0.32 0.54 -0.29 0.00 0.00 176.35 176.44 1pku n ARG 36 N 6.01 0.82 -3.64 1.98 5.12 0.14 -4.93 116.66 122.16 1pku n ARG 36 Ca 0.05 -0.10 -0.08 0.00 -1.93 0.00 0.00 57.85 55.79 1pku n ARG 36 Cb 0.48 -1.27 -0.07 0.00 -1.16 0.00 0.00 32.46 30.44 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 -3.25 -0.22 -0.24 -0.13 0.00 -1.12 -0.93 107.32 101.44 1pku s GLY 37 Ca -0.03 2.67 -0.14 0.00 0.00 0.00 0.00 44.72 47.22 1pku s GLY 37 CO 0.53 2.03 0.59 -0.29 0.00 0.00 0.00 173.10 175.96 1pku s MET 38 N 0.61 0.60 -0.08 2.90 0.00 -1.24 -0.31 119.30 121.78 1pku s MET 38 Ca -0.01 1.05 -0.17 0.00 0.00 0.00 0.00 55.69 56.57 1pku s MET 38 Cb -0.05 0.09 0.04 0.00 0.00 0.00 0.00 34.83 34.91 1pku s MET 38 CO -0.08 -0.15 0.40 -1.59 0.00 0.00 0.00 175.02 173.60 1pku s LYS 39 N 1.48 0.64 -0.25 4.11 -2.85 -0.30 -4.99 119.74 117.58 1pku s LYS 39 Ca -0.09 0.19 -0.07 0.00 -1.00 0.00 0.00 55.97 55.00 1pku s LYS 39 Cb -0.06 0.30 -0.02 0.00 -2.06 0.00 0.00 37.83 35.99 1pku s LYS 39 CO -0.16 -0.15 0.06 0.12 0.10 0.00 0.00 175.35 175.32 1pku s PHE 40 N -0.66 3.08 0.23 1.78 5.36 -1.26 -1.02 117.98 125.49 1pku s PHE 40 Ca -0.08 -0.61 -0.18 0.00 -0.96 0.00 0.00 56.93 55.11 1pku s PHE 40 Cb -0.04 -2.22 0.02 0.00 -0.34 0.00 0.00 43.02 40.44 1pku s PHE 40 CO 0.03 -0.43 0.57 0.00 -1.46 0.00 0.00 175.22 173.93 1pku s MET 41 N 1.57 1.53 -0.17 10.12 0.23 -0.89 -4.97 119.30 126.72 1pku s MET 41 Ca 0.06 -0.97 -0.14 0.00 -1.03 0.00 0.00 55.69 53.60 1pku s MET 41 Cb -0.15 0.54 -0.04 0.00 -1.53 0.00 0.00 34.83 33.64 1pku s MET 41 CO 0.02 -0.66 0.32 -0.80 -2.03 0.00 0.00 175.02 171.87 1pku s ASN 42 N -2.91 6.44 0.03 -1.18 0.01 -1.26 -0.98 114.94 115.08 1pku s ASN 42 Ca 0.12 0.51 -0.30 0.00 -0.71 0.00 0.00 52.86 52.48 1pku s ASN 42 Cb -0.02 -2.20 -0.04 0.00 0.41 0.00 0.00 41.25 39.40 1pku s ASN 42 CO 0.02 0.05 1.00 -0.69 -1.51 0.00 0.00 177.10 175.97 1pku s VAL 43 N 0.69 4.72 0.31 1.60 1.01 -1.26 -5.02 120.40 122.45 1pku s VAL 43 Ca 0.17 2.01 -0.09 0.00 0.00 0.00 0.00 61.98 64.07 1pku s VAL 43 Cb -0.13 -4.29 -0.07 0.00 0.00 0.00 0.00 36.38 31.89 1pku s VAL 43 CO 0.05 0.19 0.63 -1.61 0.00 0.00 0.00 175.10 174.36 1pku s GLU 44 N 0.81 3.77 0.20 2.72 0.41 -1.26 -4.67 118.70 120.69 1pku s GLU 44 Ca 0.52 0.30 -0.14 0.00 -0.41 0.00 0.00 54.97 55.24 1pku s GLU 44 Cb -0.22 -2.55 0.22 0.00 -1.78 0.00 0.00 34.13 29.79 1pku s GLU 44 CO 0.29 0.17 1.63 -0.09 -0.49 0.00 0.00 175.26 176.77 1pku h ARG 45 N 1.91 -0.00 -0.48 1.61 2.43 -1.95 -0.20 114.38 117.70 1pku h ARG 45 Ca -0.47 0.00 0.09 0.00 -0.81 0.00 0.00 59.98 58.78 1pku h ARG 45 Cb 1.18 0.00 -0.07 0.00 -0.42 0.00 0.00 29.97 30.66 1pku h ARG 45 CO 0.66 -0.00 0.06 0.66 -1.51 0.00 0.00 179.97 179.84 1pku h SER 46 N -0.00 -0.09 -0.19 -3.80 4.64 -1.99 0.29 113.55 112.41 1pku h SER 46 Ca 0.29 0.10 -0.03 0.00 -0.47 0.00 0.00 61.79 61.68 1pku h SER 46 Cb 0.44 0.15 -0.01 0.00 -0.31 0.00 0.00 62.40 62.68 1pku h SER 46 CO -0.62 -0.01 0.02 0.15 -0.87 0.00 0.00 176.83 175.50 1pku h PHE 47 N 0.18 0.36 -0.80 4.77 3.57 -1.72 -1.80 116.94 121.49 1pku h PHE 47 Ca 0.24 -0.06 0.18 0.00 3.53 0.00 0.00 57.97 61.87 1pku h PHE 47 Cb 0.34 -0.10 -0.11 0.00 2.79 0.00 0.00 35.95 38.87 1pku h PHE 47 CO -0.26 0.50 0.27 0.00 -2.23 0.00 0.00 178.31 176.60 1pku h ALA 48 N 0.81 1.15 -0.08 2.41 0.00 -0.35 0.21 119.26 123.41 1pku h ALA 48 Ca 0.06 0.16 -0.08 0.00 0.00 0.00 0.00 54.91 55.04 1pku h ALA 48 Cb 0.35 0.18 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 1pku h ALA 48 CO 0.01 -0.32 -0.33 1.96 0.00 0.00 0.00 179.25 180.57 1pku h GLN 49 N 0.35 0.15 -0.25 0.00 4.20 -0.58 -2.64 115.11 116.33 1pku h GLN 49 Ca 0.47 -0.06 -0.07 0.00 0.06 0.00 0.00 58.65 59.06 1pku h GLN 49 Cb 0.82 -0.01 -0.01 0.00 0.30 0.00 0.00 27.48 28.59 1pku h GLN 49 CO -0.50 0.47 -0.10 1.96 -0.67 0.00 0.00 178.83 179.98 1pku h GLN 50 N 0.13 0.51 -0.82 1.46 4.20 0.23 -2.62 115.11 118.20 1pku h GLN 50 Ca 0.02 -0.22 0.02 0.00 0.06 0.00 0.00 58.65 58.53 1pku h GLN 50 Cb 0.65 -0.02 -0.04 0.00 0.30 0.00 0.00 27.48 28.37 1pku h GLN 50 CO 0.05 0.76 0.54 1.25 -0.67 0.00 0.00 178.83 180.76 1pku h HIS 51 N 0.24 1.02 -0.57 2.96 2.76 -1.02 -1.94 115.15 118.61 1pku h HIS 51 Ca 0.06 0.02 -0.16 0.00 -2.20 0.00 0.00 60.37 58.09 1pku h HIS 51 Cb 0.59 -0.34 -0.10 0.00 1.55 0.00 0.00 27.41 29.12 1pku h HIS 51 CO 0.06 0.62 0.20 0.66 -1.30 0.00 0.00 177.93 178.17 1pku n TYR 52 N -4.53 1.89 -0.34 5.26 4.01 -1.02 -4.65 117.16 117.79 1pku n TYR 52 Ca 0.09 -0.95 -0.04 0.00 -0.16 0.00 0.00 57.90 56.84 1pku n TYR 52 Cb 0.04 -0.56 0.00 0.00 -0.31 0.00 0.00 39.34 38.51 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 2.60 -0.07 0.00 -0.72 0.00 -0.95 0.13 119.26 120.26 1pku h ALA 53 Ca 0.20 0.21 0.00 0.00 0.00 0.00 0.00 54.91 55.32 1pku h ALA 53 Cb 1.95 1.04 0.00 0.00 0.00 0.00 0.00 17.79 20.78 1pku h ALA 53 CO 0.57 -0.72 0.06 -0.25 0.00 0.00 0.00 179.25 178.91 1pku n ASP 54 N -5.42 0.13 -1.10 0.00 8.00 -1.26 0.23 116.55 117.14 1pku n ASP 54 Ca 0.07 0.52 0.08 0.00 0.71 0.00 0.00 54.79 56.16 1pku n ASP 54 Cb 0.36 -0.53 0.27 0.00 -0.02 0.00 0.00 41.12 41.20 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 -1.65 3.90 0.01 0.64 4.77 0.46 -4.68 117.00 120.46 1pku n LEU 55 Ca -0.00 -2.40 -0.06 0.00 -0.03 0.00 0.00 56.01 53.52 1pku n LEU 55 Cb 0.07 -0.45 -0.04 0.00 -2.33 0.00 0.00 43.42 40.67 1pku n LEU 55 CO 0.02 0.77 0.50 0.77 -1.33 0.00 0.00 177.39 178.12 1pku h SER 56 N 2.89 -0.63 -1.95 -1.43 4.64 -0.21 -3.05 113.55 113.82 1pku h SER 56 Ca 0.00 0.07 -0.68 0.00 -0.47 0.00 0.00 61.79 60.72 1pku h SER 56 Cb 1.18 0.24 -0.15 0.00 -0.31 0.00 0.00 62.40 63.36 1pku h SER 56 CO 0.14 -0.18 1.17 -0.62 -0.87 0.00 0.00 176.83 176.46 1pku s ASP 57 N -3.37 6.68 -0.29 4.97 2.15 -1.26 -4.81 116.67 120.73 1pku s ASP 57 Ca -0.06 -2.08 -0.16 0.00 0.43 0.00 0.00 52.55 50.68 1pku s ASP 57 Cb 0.03 -2.45 0.17 0.00 -0.30 0.00 0.00 42.92 40.37 1pku s ASP 57 CO 0.22 -1.13 1.09 -0.75 -0.17 0.00 0.00 175.17 174.44 1pku s LYS 58 N 3.16 0.24 0.00 4.34 2.47 -1.15 -5.10 119.74 123.69 1pku s LYS 58 Ca 0.39 0.42 0.00 0.00 -1.56 0.00 0.00 55.97 55.22 1pku s LYS 58 Cb -0.03 0.05 0.00 0.00 -1.46 0.00 0.00 37.83 36.39 1pku s LYS 58 CO -0.07 -0.05 0.26 -2.30 0.16 0.00 0.00 175.35 173.35 1pku n PRO 59 N 3.45 0.00 0.30 4.03 -0.02 -1.26 -2.55 135.00 138.95 1pku n PRO 59 Ca -0.18 0.26 0.04 0.00 -2.02 0.00 0.00 63.50 61.61 1pku n PRO 59 Cb 0.57 -0.64 0.23 0.00 -0.02 0.00 0.00 33.50 33.64 1pku n PRO 59 CO 0.00 0.00 0.00 0.27 1.98 0.00 0.00 175.50 177.75 1pku h PHE 60 N 0.00 0.00 -0.35 6.00 -5.15 -1.97 -3.35 116.94 112.11 1pku h PHE 60 Ca 0.00 0.00 0.05 0.00 -0.20 0.00 0.00 57.97 57.82 1pku h PHE 60 Cb 0.00 0.00 -0.05 0.00 0.22 0.00 0.00 35.95 36.12 1pku h PHE 60 CO 0.00 0.00 -0.17 0.34 -2.00 0.00 0.00 178.31 176.48 1pku n PHE 61 N -2.49 -0.06 -0.30 6.09 7.35 -1.06 0.21 117.46 127.20 1pku n PHE 61 Ca -0.01 0.44 0.15 0.00 -0.76 0.00 0.00 57.45 57.27 1pku n PHE 61 Cb 0.77 -0.59 0.40 0.00 0.35 0.00 0.00 39.48 40.41 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 0.61 -0.22 -7.13 0.11 -1.86 -2.44 132.00 121.08 1pku h PRO 62 Ca 0.10 -0.04 -0.06 0.00 0.11 0.00 0.00 66.00 66.11 1pku h PRO 62 Cb 0.18 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.15 1pku h PRO 62 CO -0.34 0.41 -0.10 0.78 -0.21 0.00 0.00 178.00 178.53 1pku h GLY 63 N 0.63 0.49 0.75 -0.55 0.00 -0.57 -1.70 103.07 102.12 1pku h GLY 63 Ca 0.51 -0.44 0.03 0.00 0.00 0.00 0.00 47.33 47.43 1pku h GLY 63 CO -0.27 0.40 0.02 1.41 0.00 0.00 0.00 176.54 178.11 1pku h LEU 64 N 0.16 -0.02 0.59 3.11 4.07 -1.41 0.03 115.31 121.84 1pku h LEU 64 Ca 0.05 0.04 -0.02 0.00 0.08 0.00 0.00 57.88 58.02 1pku h LEU 64 Cb 0.60 0.05 -0.01 0.00 1.08 0.00 0.00 40.66 42.38 1pku h LEU 64 CO 0.03 0.02 -0.45 0.58 -1.08 0.00 0.00 178.44 177.54 1pku h VAL 65 N 0.10 0.00 -0.76 1.22 2.07 -1.45 -1.56 116.25 115.86 1pku h VAL 65 Ca 0.09 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.77 1pku h VAL 65 Cb 0.10 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 29.82 1pku h VAL 65 CO -0.13 0.00 0.51 -0.08 0.02 0.00 0.00 177.57 177.89 1pku h GLU 66 N -1.00 0.35 0.10 1.57 4.57 -1.17 -2.24 114.58 116.77 1pku h GLU 66 Ca -0.08 -0.02 -0.01 0.00 -1.18 0.00 0.00 59.36 58.08 1pku h GLU 66 Cb 0.83 -0.08 0.00 0.00 -0.16 0.00 0.00 28.75 29.34 1pku h GLU 66 CO 0.02 0.23 -0.05 -0.92 -1.18 0.00 0.00 179.01 177.11 1pku h TYR 67 N 0.36 -0.13 0.00 0.92 5.03 -0.71 -3.06 116.97 119.38 1pku h TYR 67 Ca 0.38 -0.00 0.00 0.00 2.58 0.00 0.00 58.73 61.69 1pku h TYR 67 Cb 0.96 0.04 0.00 0.00 1.55 0.00 0.00 36.73 39.28 1pku h TYR 67 CO -0.00 0.37 0.00 -0.89 -1.32 0.00 0.00 178.16 176.32 1pku n ILE 68 N -4.84 1.38 1.08 1.81 2.08 -0.61 -0.67 119.36 119.59 1pku n ILE 68 Ca -0.07 0.45 0.12 0.00 0.56 0.00 0.00 62.75 63.80 1pku n ILE 68 Cb 0.27 -1.37 0.14 0.00 -0.75 0.00 0.00 39.64 37.94 1pku n ILE 68 CO 0.00 0.00 0.00 0.00 0.56 0.00 0.00 176.55 177.11 1pku n ILE 69 N -1.76 0.00 0.97 1.39 0.13 -0.86 -4.34 119.36 114.89 1pku n ILE 69 Ca 0.01 -0.13 0.13 0.00 -1.10 0.00 0.00 62.75 61.66 1pku n ILE 69 Cb 0.08 0.76 0.46 0.00 -0.84 0.00 0.00 39.64 40.11 1pku n ILE 69 CO 0.00 0.00 0.00 -1.54 2.80 0.00 0.00 176.55 177.81 1pku n SER 70 N -0.73 0.23 -3.47 9.51 3.41 0.15 -4.78 113.62 117.95 1pku n SER 70 Ca 0.09 0.22 -0.13 0.00 -0.26 0.00 0.00 58.87 58.79 1pku n SER 70 Cb 0.38 -0.22 -0.03 0.00 -0.26 0.00 0.00 64.21 64.08 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 -3.04 -0.56 0.68 5.00 0.00 -1.26 -5.12 107.32 103.02 1pku s GLY 71 Ca 0.13 0.54 -0.15 0.00 0.00 0.00 0.00 44.72 45.23 1pku s GLY 71 CO 0.60 0.21 1.14 2.56 0.00 0.00 0.00 173.10 177.61 1pku s PRO 72 N -3.34 2.63 0.38 2.90 0.04 -1.26 -4.59 135.00 131.76 1pku s PRO 72 Ca -0.01 1.49 0.04 0.00 0.04 0.00 0.00 61.00 62.56 1pku s PRO 72 Cb -0.01 -1.92 -0.05 0.00 0.04 0.00 0.00 34.50 32.57 1pku s PRO 72 CO -0.09 -1.40 0.07 0.14 0.04 0.00 0.00 177.00 175.76 1pku s VAL 73 N -2.23 1.05 -0.27 -0.36 -7.23 -0.15 -4.11 120.40 107.10 1pku s VAL 73 Ca 0.69 -2.00 0.02 0.00 -1.81 0.00 0.00 61.98 58.88 1pku s VAL 73 Cb -0.23 -2.59 0.06 0.00 0.56 0.00 0.00 36.38 34.18 1pku s VAL 73 CO 0.42 0.00 -0.08 -0.69 -0.31 0.00 0.00 175.10 174.44 1pku s VAL 74 N -3.18 2.32 -0.17 1.32 1.01 -0.93 -2.10 120.40 118.66 1pku s VAL 74 Ca 0.29 -1.65 -0.18 0.00 0.00 0.00 0.00 61.98 60.43 1pku s VAL 74 Cb 0.06 -2.39 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 1pku s VAL 74 CO 0.14 -0.09 0.51 0.00 0.00 0.00 0.00 175.10 175.66 1pku s ALA 75 N 1.11 3.52 0.24 5.51 0.00 -0.19 -1.14 121.76 130.82 1pku s ALA 75 Ca -0.07 -0.32 0.02 0.00 0.00 0.00 0.00 51.96 51.58 1pku s ALA 75 Cb -0.20 -2.77 -0.05 0.00 0.00 0.00 0.00 23.12 20.10 1pku s ALA 75 CO -0.05 -0.30 0.07 -1.64 0.00 0.00 0.00 175.76 173.84 1pku s MET 76 N 1.32 1.36 -0.12 0.00 -1.94 -0.20 -1.14 119.30 118.58 1pku s MET 76 Ca 0.25 -1.72 -0.04 0.00 -1.71 0.00 0.00 55.69 52.47 1pku s MET 76 Cb -0.15 -0.33 0.06 0.00 2.01 0.00 0.00 34.83 36.42 1pku s MET 76 CO 0.10 -0.24 0.20 0.08 -0.01 0.00 0.00 175.02 175.14 1pku s VAL 77 N -3.68 -0.31 0.02 -6.03 1.01 0.58 -2.27 120.40 109.71 1pku s VAL 77 Ca 0.34 0.25 0.06 0.00 0.00 0.00 0.00 61.98 62.64 1pku s VAL 77 Cb 0.07 -0.40 -0.03 0.00 0.00 0.00 0.00 36.38 36.02 1pku s VAL 77 CO 0.12 0.07 -0.18 0.26 0.00 0.00 0.00 175.10 175.37 1pku s TRP 78 N 2.33 2.57 0.17 5.22 0.52 -1.02 0.29 118.94 129.02 1pku s TRP 78 Ca 0.03 -0.25 0.11 0.00 0.02 0.00 0.00 56.10 56.01 1pku s TRP 78 Cb -0.13 -1.50 -0.04 0.00 -1.15 0.00 0.00 33.47 30.65 1pku s TRP 78 CO -0.08 0.22 -0.23 -2.00 0.02 0.00 0.00 176.95 174.88 1pku s GLU 79 N -1.23 1.54 0.00 4.98 2.12 0.44 -1.59 118.70 124.96 1pku s GLU 79 Ca 0.14 -1.44 0.00 0.00 0.36 0.00 0.00 54.97 54.02 1pku s GLU 79 Cb -0.10 -1.90 0.00 0.00 0.26 0.00 0.00 34.13 32.39 1pku s GLU 79 CO 0.04 0.42 0.00 0.41 -0.54 0.00 0.00 175.26 175.59 1pku n GLY 80 N 0.45 1.89 3.69 -1.50 0.00 -0.67 -1.17 105.19 107.86 1pku n GLY 80 Ca -0.14 -1.54 -0.42 0.00 0.00 0.00 0.00 46.02 43.92 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 -1.81 4.27 -1.64 1.61 2.20 -1.26 -3.06 119.74 120.04 1pku s LYS 81 Ca 0.00 2.00 0.00 0.00 -0.36 0.00 0.00 55.97 57.61 1pku s LYS 81 Cb 0.00 -3.61 0.00 0.00 -1.51 0.00 0.00 37.83 32.71 1pku s LYS 81 CO 0.00 -0.61 0.00 -3.47 -0.36 0.00 0.00 175.35 170.91 1pku n ASP 82 N 5.56 -5.25 -0.28 1.43 2.03 -1.26 -4.89 116.55 113.87 1pku n ASP 82 Ca 0.14 0.10 0.01 0.00 0.52 0.00 0.00 54.79 55.56 1pku n ASP 82 Cb 0.43 -4.33 0.14 0.00 -0.72 0.00 0.00 41.12 36.65 1pku n ASP 82 CO 0.00 0.00 0.00 -0.37 -1.92 0.00 0.00 177.20 174.91 1pku h VAL 83 N 0.00 0.96 0.31 5.18 -1.51 -1.83 0.19 116.25 119.55 1pku h VAL 83 Ca -0.42 -0.28 -0.01 0.00 -1.23 0.00 0.00 66.70 64.76 1pku h VAL 83 Cb 1.28 0.06 -0.01 0.00 -2.13 0.00 0.00 31.29 30.50 1pku h VAL 83 CO 0.52 0.15 -0.26 0.58 -1.23 0.00 0.00 177.57 177.33 1pku h VAL 84 N 0.83 0.00 0.41 7.19 2.07 -1.88 0.33 116.25 125.21 1pku h VAL 84 Ca 0.37 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.88 1pku h VAL 84 Cb 0.26 0.00 -0.01 0.00 -1.52 0.00 0.00 31.29 30.02 1pku h VAL 84 CO -0.21 0.00 -0.29 0.00 0.02 0.00 0.00 177.57 177.09 1pku h ALA 85 N -1.40 -0.69 0.00 1.67 0.00 -1.81 -0.96 119.26 116.07 1pku h ALA 85 Ca -0.04 -0.13 -0.02 0.00 0.00 0.00 0.00 54.91 54.72 1pku h ALA 85 Cb 0.46 0.37 -0.00 0.00 0.00 0.00 0.00 17.79 18.62 1pku h ALA 85 CO -0.00 -0.91 -0.10 1.79 0.00 0.00 0.00 179.25 180.03 1pku h THR 86 N -0.69 0.39 -0.03 0.00 1.35 -0.71 -1.51 112.91 111.70 1pku h THR 86 Ca -0.04 -0.55 -0.00 0.00 -0.55 0.00 0.00 66.41 65.27 1pku h THR 86 Cb 0.58 1.40 -0.00 0.00 -1.73 0.00 0.00 68.15 68.39 1pku h THR 86 CO 0.02 0.10 0.02 1.23 -0.25 0.00 0.00 175.52 176.64 1pku h GLY 87 N 1.15 0.05 1.87 5.82 0.00 0.41 0.40 103.07 112.76 1pku h GLY 87 Ca -0.00 -0.02 -0.04 0.00 0.00 0.00 0.00 47.33 47.27 1pku h GLY 87 CO 0.01 0.02 -0.11 3.21 0.00 0.00 0.00 176.54 179.68 1pku h ARG 88 N -0.02 0.17 -0.21 4.80 2.47 -0.24 -0.45 114.38 120.89 1pku h ARG 88 Ca 0.01 -0.03 -0.11 0.00 -1.26 0.00 0.00 59.98 58.59 1pku h ARG 88 Cb 0.07 -0.03 -0.00 0.00 -1.65 0.00 0.00 29.97 28.36 1pku h ARG 88 CO -0.00 0.28 -0.32 0.00 0.56 0.00 0.00 179.97 180.49 1pku h ARG 89 N 0.16 0.58 -0.28 0.04 3.08 -0.57 0.13 114.38 117.53 1pku h ARG 89 Ca 0.03 -0.35 -0.14 0.00 0.07 0.00 0.00 59.98 59.60 1pku h ARG 89 Cb 0.29 0.03 -0.01 0.00 0.08 0.00 0.00 29.97 30.37 1pku h ARG 89 CO 0.02 0.95 -0.39 0.82 -1.07 0.00 0.00 179.97 180.30 1pku h ILE 90 N 0.26 1.29 0.19 2.04 2.04 0.03 -3.18 117.51 120.19 1pku h ILE 90 Ca 0.02 -1.56 -0.01 0.00 1.00 0.00 0.00 64.86 64.31 1pku h ILE 90 Cb 0.90 1.50 0.00 0.00 -0.74 0.00 0.00 36.82 38.48 1pku h ILE 90 CO 0.07 0.50 -0.09 0.40 0.00 0.00 0.00 178.15 179.03 1pku h ILE 91 N 0.55 0.89 0.00 -0.67 2.04 -1.11 0.27 117.51 119.48 1pku h ILE 91 Ca 0.05 -0.92 0.00 0.00 1.00 0.00 0.00 64.86 64.99 1pku h ILE 91 Cb 0.92 1.39 0.00 0.00 -0.74 0.00 0.00 36.82 38.39 1pku h ILE 91 CO 0.08 0.19 0.00 0.61 0.00 0.00 0.00 178.15 179.03 1pku n GLY 92 N 0.16 -2.15 3.74 5.37 0.00 0.46 -0.81 105.19 111.96 1pku n GLY 92 Ca -0.09 -2.20 -0.35 0.00 0.00 0.00 0.00 46.02 43.39 1pku n GLY 92 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1pku s ALA 93 N -1.13 2.36 0.20 4.61 0.00 -1.26 -4.88 121.76 121.66 1pku s ALA 93 Ca 0.00 0.95 -0.11 0.00 0.00 0.00 0.00 51.96 52.80 1pku s ALA 93 Cb 0.00 -3.46 0.13 0.00 0.00 0.00 0.00 23.12 19.79 1pku s ALA 93 CO 0.00 -1.49 1.83 1.15 0.00 0.00 0.00 175.76 177.24 1pku h THR 94 N 0.33 1.21 -3.34 0.00 2.02 -1.96 -3.36 112.91 107.80 1pku h THR 94 Ca -0.49 -0.48 -0.60 0.00 0.77 0.00 0.00 66.41 65.61 1pku h THR 94 Cb 1.30 0.26 -0.11 0.00 -1.74 0.00 0.00 68.15 67.86 1pku h THR 94 CO 0.53 0.22 0.63 -0.13 0.37 0.00 0.00 175.52 177.14 1pku s ARG 95 N -5.93 3.42 0.24 6.66 1.81 -1.26 -4.61 118.95 119.28 1pku s ARG 95 Ca -0.13 -0.06 -0.08 0.00 -1.72 0.00 0.00 55.73 53.74 1pku s ARG 95 Cb 0.14 -4.01 0.40 0.00 -0.45 0.00 0.00 34.95 31.04 1pku s ARG 95 CO 0.79 -1.43 1.64 -1.35 -0.68 0.00 0.00 175.30 174.26 1pku h PRO 96 N 9.27 0.11 0.00 3.54 0.11 -1.77 0.78 132.00 144.04 1pku h PRO 96 Ca -0.25 -0.01 0.00 0.00 0.11 0.00 0.00 66.00 65.85 1pku h PRO 96 Cb 1.07 -0.02 0.00 0.00 0.11 0.00 0.00 31.00 32.16 1pku h PRO 96 CO 1.08 0.07 0.00 -2.67 -0.21 0.00 0.00 178.00 176.28 1pku n TRP 97 N -5.32 0.00 -0.03 0.65 4.27 -1.26 -0.74 117.44 115.00 1pku n TRP 97 Ca 0.13 0.00 0.00 0.00 -3.89 0.00 0.00 57.50 53.74 1pku n TRP 97 Cb 0.45 0.00 0.00 0.00 -1.36 0.00 0.00 31.31 30.40 1pku n TRP 97 CO 0.00 0.00 0.00 -1.91 -2.29 0.00 0.00 177.69 173.49 1pku n GLU 98 N -0.72 4.44 -2.52 -2.67 2.13 0.26 -5.05 120.64 116.52 1pku n GLU 98 Ca 0.04 -0.11 -0.40 0.00 0.66 0.00 0.00 57.16 57.34 1pku n GLU 98 Cb 0.02 -0.57 -0.05 0.00 0.27 0.00 0.00 31.44 31.11 1pku n GLU 98 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 1pku s ALA 99 N -0.67 3.40 0.33 4.31 0.00 0.08 -4.77 121.76 124.44 1pku s ALA 99 Ca 0.00 0.85 -0.29 0.00 0.00 0.00 0.00 51.96 52.53 1pku s ALA 99 Cb 0.00 -3.31 -0.10 0.00 0.00 0.00 0.00 23.12 19.70 1pku s ALA 99 CO 0.00 -0.11 1.37 0.00 0.00 0.00 0.00 175.76 177.02 1pku s ALA 100 N -1.10 3.54 0.53 0.00 0.00 -1.26 -4.66 121.76 118.80 1pku s ALA 100 Ca 0.44 1.36 -0.20 0.00 0.00 0.00 0.00 51.96 53.56 1pku s ALA 100 Cb -0.31 -3.52 -0.09 0.00 0.00 0.00 0.00 23.12 19.20 1pku s ALA 100 CO 0.39 -0.77 0.67 -2.30 0.00 0.00 0.00 175.76 173.76 1pku n PRO 101 N 0.90 0.70 0.00 0.00 -0.02 -1.26 -1.80 135.00 133.53 1pku n PRO 101 Ca 0.01 0.27 0.00 0.00 -2.02 0.00 0.00 63.50 61.76 1pku n PRO 101 Cb 0.41 -1.80 0.00 0.00 -0.02 0.00 0.00 33.50 32.08 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 1.61 2.94 3.84 -1.23 0.00 -1.26 -5.04 105.19 106.06 1pku n GLY 102 Ca 0.12 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.81 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 -2.04 4.58 0.13 2.61 -4.23 -0.74 -4.92 115.64 111.02 1pku s THR 103 Ca 0.00 1.10 -0.31 0.00 -1.18 0.00 0.00 61.69 61.30 1pku s THR 103 Cb 0.00 -3.64 -0.08 0.00 1.34 0.00 0.00 72.50 70.12 1pku s THR 103 CO 0.00 -0.36 1.57 0.40 -0.54 0.00 0.00 174.62 175.68 1pku h ILE 104 N 1.63 0.07 -0.45 2.99 2.04 -0.24 0.93 117.51 124.48 1pku h ILE 104 Ca -0.48 0.00 0.01 0.00 1.00 0.00 0.00 64.86 65.39 1pku h ILE 104 Cb 1.18 0.07 -0.02 0.00 -0.74 0.00 0.00 36.82 37.30 1pku h ILE 104 CO 0.63 0.00 0.29 0.03 0.00 0.00 0.00 178.15 179.10 1pku h ARG 105 N -0.49 0.57 0.00 2.37 3.08 -1.22 0.44 114.38 119.14 1pku h ARG 105 Ca 0.07 -0.03 0.00 0.00 0.07 0.00 0.00 59.98 60.09 1pku h ARG 105 Cb 0.64 -0.13 0.00 0.00 0.08 0.00 0.00 29.97 30.56 1pku h ARG 105 CO -0.47 0.38 0.00 0.00 -1.07 0.00 0.00 179.97 178.81 1pku h ALA 106 N 1.17 1.00 0.00 0.04 0.00 -1.67 -0.16 119.26 119.64 1pku h ALA 106 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 54.91 54.72 1pku h ALA 106 Cb -0.06 0.00 -0.07 0.00 0.00 0.00 0.00 17.79 17.67 1pku h ALA 106 CO -0.04 0.00 -2.33 -0.25 0.00 0.00 0.00 179.25 176.63 1pku n ASP 107 N -2.54 0.74 0.00 0.00 9.92 0.28 -4.76 116.55 120.18 1pku n ASP 107 Ca -0.00 -0.03 0.00 0.00 -0.53 0.00 0.00 54.79 54.22 1pku n ASP 107 Cb 0.15 0.64 0.00 0.00 -0.64 0.00 0.00 41.12 41.26 1pku n ASP 107 CO 0.00 0.00 0.00 -1.22 0.13 0.00 0.00 177.20 176.11 1pku n TYR 108 N -2.83 0.00 -4.57 1.24 4.02 0.14 -5.07 117.16 110.09 1pku n TYR 108 Ca -0.34 -0.02 -0.30 0.00 -0.01 0.00 0.00 57.90 57.24 1pku n TYR 108 Cb 1.08 -0.00 -0.13 0.00 -0.02 0.00 0.00 39.34 40.27 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 -0.03 2.45 -0.05 -0.72 0.00 -0.08 -4.97 121.76 118.36 1pku s ALA 109 Ca 0.00 -1.34 -0.08 0.00 0.00 0.00 0.00 51.96 50.54 1pku s ALA 109 Cb 0.00 -0.53 -0.03 0.00 0.00 0.00 0.00 23.12 22.56 1pku s ALA 109 CO 0.00 0.56 -0.16 0.28 0.00 0.00 0.00 175.76 176.44 1pku n VAL 110 N 1.25 1.13 -4.04 0.00 0.31 -1.26 -4.71 118.33 111.01 1pku n VAL 110 Ca -0.17 0.26 -0.28 0.00 -0.01 0.00 0.00 64.34 64.14 1pku n VAL 110 Cb 0.52 -1.88 -0.06 0.00 -0.91 0.00 0.00 33.84 31.52 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 -2.23 2.99 0.41 5.55 2.02 -1.26 -4.37 118.70 121.80 1pku s GLU 111 Ca -0.13 -0.73 0.07 0.00 0.02 0.00 0.00 54.97 54.20 1pku s GLU 111 Cb 0.02 -2.75 0.84 0.00 0.10 0.00 0.00 34.13 32.34 1pku s GLU 111 CO 0.20 0.53 2.05 0.28 0.02 0.00 0.00 175.26 178.35 1pku h VAL 112 N 2.25 1.11 0.00 2.63 2.07 -1.98 -0.50 116.25 121.82 1pku h VAL 112 Ca -0.47 -0.20 0.00 0.00 0.82 0.00 0.00 66.70 66.85 1pku h VAL 112 Cb 1.18 0.47 0.00 0.00 -1.52 0.00 0.00 31.29 31.42 1pku h VAL 112 CO 0.66 0.11 0.00 0.61 0.02 0.00 0.00 177.57 178.97 1pku n GLY 113 N -1.47 -0.85 2.56 2.17 0.00 -1.26 -3.49 105.19 102.84 1pku n GLY 113 Ca 0.04 -0.08 -0.11 0.00 0.00 0.00 0.00 46.02 45.87 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 -0.72 1.09 -0.30 1.61 5.12 -0.21 -4.94 116.66 118.31 1pku n ARG 114 Ca 0.09 -2.79 -0.01 0.00 -1.93 0.00 0.00 57.85 53.21 1pku n ARG 114 Cb 0.04 -1.08 0.10 0.00 -1.16 0.00 0.00 32.46 30.36 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 -0.02 2.71 0.00 0.55 0.23 -1.17 -4.45 115.26 113.11 1pku n ASN 115 Ca 0.10 -2.35 0.00 0.00 -0.53 0.00 0.00 54.58 51.80 1pku n ASN 115 Cb 0.77 -0.57 0.00 0.00 -2.08 0.00 0.00 39.78 37.89 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 0.12 0.00 -4.13 3.53 0.31 -1.26 -4.77 118.33 112.12 1pku n VAL 116 Ca 0.12 0.00 -0.09 0.00 -0.01 0.00 0.00 64.34 64.36 1pku n VAL 116 Cb 0.65 0.00 -0.10 0.00 -0.91 0.00 0.00 33.84 33.48 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 0.40 -0.01 2.52 2.07 -1.26 -0.34 121.20 124.58 1pku s ILE 117 Ca 0.00 -1.88 0.03 0.00 -1.41 0.00 0.00 60.65 57.39 1pku s ILE 117 Cb 0.00 -1.67 -0.00 0.00 0.13 0.00 0.00 42.46 40.92 1pku s ILE 117 CO 0.00 -0.87 -0.10 -2.28 -1.91 0.00 0.00 174.94 169.79 1pku s HIS 118 N -3.81 0.90 -0.02 3.50 5.65 -0.06 -4.91 115.29 116.54 1pku s HIS 118 Ca 0.11 -0.19 0.01 0.00 0.25 0.00 0.00 55.06 55.25 1pku s HIS 118 Cb 0.07 -0.60 0.01 0.00 -1.18 0.00 0.00 32.58 30.88 1pku s HIS 118 CO -0.06 -0.04 -0.03 0.20 -0.65 0.00 0.00 174.74 174.16 1pku s GLY 119 N -0.09 0.26 0.22 1.59 0.00 -1.26 -1.10 107.32 106.94 1pku s GLY 119 Ca 0.02 -0.01 -0.31 0.00 0.00 0.00 0.00 44.72 44.41 1pku s GLY 119 CO -0.00 0.26 1.18 1.44 0.00 0.00 0.00 173.10 175.98 1pku n SER 120 N 3.64 1.65 -1.14 1.64 7.64 -0.74 -4.87 113.62 121.44 1pku n SER 120 Ca -0.21 1.15 0.11 0.00 1.01 0.00 0.00 58.87 60.93 1pku n SER 120 Cb 0.54 -1.28 0.27 0.00 -1.01 0.00 0.00 64.21 62.73 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 1.86 3.33 -3.55 6.43 3.85 -1.26 -4.77 116.55 122.43 1pku n ASP 121 Ca 0.13 -1.98 -0.10 0.00 -0.71 0.00 0.00 54.79 52.13 1pku n ASP 121 Cb 0.28 -0.36 -0.04 0.00 -1.35 0.00 0.00 41.12 39.65 1pku n ASP 121 CO 0.00 0.00 0.00 -0.94 -1.01 0.00 0.00 177.20 175.25 1pku s SER 122 N -1.17 -0.38 0.16 -1.12 1.04 -1.26 -4.96 113.70 106.01 1pku s SER 122 Ca 0.41 0.29 -0.18 0.00 0.48 0.00 0.00 55.95 56.95 1pku s SER 122 Cb 0.22 0.33 0.06 0.00 0.10 0.00 0.00 66.02 66.74 1pku s SER 122 CO 0.30 -0.43 1.67 0.58 0.98 0.00 0.00 173.24 176.34 1pku h VAL 123 N 2.40 0.61 -0.21 5.02 2.07 -1.92 0.91 116.25 125.13 1pku h VAL 123 Ca -0.19 0.00 -0.03 0.00 0.82 0.00 0.00 66.70 67.30 1pku h VAL 123 Cb 1.18 0.61 -0.01 0.00 -1.52 0.00 0.00 31.29 31.56 1pku h VAL 123 CO 0.31 0.00 -0.00 0.44 0.02 0.00 0.00 177.57 178.34 1pku h ASP 124 N -0.03 0.28 1.21 0.57 3.32 -1.96 -1.15 116.42 118.65 1pku h ASP 124 Ca 0.17 -0.04 0.00 0.00 0.02 0.00 0.00 57.03 57.18 1pku h ASP 124 Cb 0.29 -0.07 0.00 0.00 0.22 0.00 0.00 39.33 39.76 1pku h ASP 124 CO -0.37 0.34 -0.21 0.59 -1.72 0.00 0.00 179.24 177.87 1pku n ASN 125 N -4.36 0.70 -0.00 6.45 3.02 -0.60 -2.95 115.26 117.53 1pku n ASN 125 Ca 0.00 0.40 -0.17 0.00 -0.03 0.00 0.00 54.58 54.78 1pku n ASN 125 Cb 0.19 -0.44 -0.12 0.00 -0.61 0.00 0.00 39.78 38.81 1pku n ASN 125 CO 0.00 0.00 0.00 1.23 -2.62 0.00 0.00 177.26 175.87 1pku h GLY 126 N 4.58 0.34 0.51 7.41 0.00 0.35 -2.66 103.07 113.61 1pku h GLY 126 Ca 0.00 -0.63 0.07 0.00 0.00 0.00 0.00 47.33 46.77 1pku h GLY 126 CO 0.00 0.56 0.18 0.50 0.00 0.00 0.00 176.54 177.78 1pku h LYS 127 N -0.29 0.34 0.73 4.80 6.56 -1.41 0.35 116.57 127.65 1pku h LYS 127 Ca -0.07 -0.02 -0.03 0.00 -1.06 0.00 0.00 60.65 59.47 1pku h LYS 127 Cb 1.24 -0.08 -0.01 0.00 -0.57 0.00 0.00 32.23 32.82 1pku h LYS 127 CO 0.10 0.23 -0.47 0.87 -2.06 0.00 0.00 179.45 178.11 1pku h LYS 128 N 0.35 -1.08 -1.01 3.15 1.57 -1.58 -0.62 116.57 117.35 1pku h LYS 128 Ca 0.24 0.07 0.10 0.00 -1.87 0.00 0.00 60.65 59.20 1pku h LYS 128 Cb 0.26 0.25 -0.08 0.00 0.08 0.00 0.00 32.23 32.74 1pku h LYS 128 CO -0.25 -0.72 0.64 0.93 -0.57 0.00 0.00 179.45 179.48 1pku h GLU 129 N -1.13 1.03 -0.71 3.15 5.08 -1.21 -0.52 114.58 120.26 1pku h GLU 129 Ca -0.10 -0.06 -0.02 0.00 -1.00 0.00 0.00 59.36 58.18 1pku h GLU 129 Cb 0.91 -0.23 -0.03 0.00 0.50 0.00 0.00 28.75 29.89 1pku h GLU 129 CO 0.08 0.68 0.36 0.82 -1.00 0.00 0.00 179.01 179.95 1pku h ILE 130 N 1.06 1.22 0.00 3.13 2.04 -0.05 -0.23 117.51 124.68 1pku h ILE 130 Ca 0.48 -0.60 -0.10 0.00 1.00 0.00 0.00 64.86 65.64 1pku h ILE 130 Cb 0.39 0.30 -0.01 0.00 -0.74 0.00 0.00 36.82 36.75 1pku h ILE 130 CO -0.23 0.26 -0.47 0.00 0.00 0.00 0.00 178.15 177.70 1pku h ALA 131 N 1.39 0.94 0.02 1.87 0.00 0.38 -1.83 119.26 122.02 1pku h ALA 131 Ca 0.25 -0.43 -0.04 0.00 0.00 0.00 0.00 54.91 54.70 1pku h ALA 131 Cb 0.08 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1pku h ALA 131 CO -0.03 0.58 -0.15 1.25 0.00 0.00 0.00 179.25 180.90 1pku h LEU 132 N 0.00 0.11 0.00 0.00 6.46 -0.33 -3.26 115.31 118.28 1pku h LEU 132 Ca -0.00 -0.89 -0.21 0.00 -0.12 0.00 0.00 57.88 56.66 1pku h LEU 132 Cb 1.02 -0.03 -0.03 0.00 -0.73 0.00 0.00 40.66 40.88 1pku h LEU 132 CO 0.06 0.98 -1.16 -0.50 -0.62 0.00 0.00 178.44 177.21 1pku h TRP 133 N -0.75 0.00 -2.24 1.25 4.06 -1.15 -3.39 115.95 113.72 1pku h TRP 133 Ca -0.02 0.00 -0.58 0.00 2.06 0.00 0.00 58.89 60.35 1pku h TRP 133 Cb 1.02 0.00 -0.42 0.00 -1.00 0.00 0.00 29.16 28.76 1pku h TRP 133 CO 0.23 0.89 -0.71 1.19 -3.56 0.00 0.00 178.44 176.47 1pku n PHE 134 N -3.20 3.52 0.28 0.49 3.01 -0.69 -4.85 117.46 116.01 1pku n PHE 134 Ca -0.05 -3.99 0.14 0.00 1.01 0.00 0.00 57.45 54.57 1pku n PHE 134 Cb 0.93 -0.49 0.80 0.00 -0.01 0.00 0.00 39.48 40.72 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 3.09 0.00 0.00 -1.08 0.13 -1.75 -2.56 132.00 129.83 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 0.57 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.70 1pku h PRO 135 CO 0.78 0.08 0.00 -0.85 -0.23 0.00 0.00 178.00 177.78 1pku n GLU 136 N -3.56 0.82 0.00 0.86 0.00 -1.26 -5.00 120.64 112.49 1pku n GLU 136 Ca -0.02 0.00 0.00 0.00 0.00 0.00 0.00 57.16 57.14 1pku n GLU 136 Cb 0.20 -1.26 0.00 0.00 0.00 0.00 0.00 31.44 30.38 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 0.49 -0.10 3.65 -1.84 0.00 -0.97 -5.05 105.19 101.37 1pku n GLY 137 Ca 0.10 -1.87 -0.27 0.00 0.00 0.00 0.00 46.02 43.98 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 -1.13 2.92 0.80 0.99 1.43 -1.26 -4.93 118.68 117.49 1pku s LEU 138 Ca 0.00 -1.31 -0.11 0.00 -1.03 0.00 0.00 54.13 51.68 1pku s LEU 138 Cb 0.00 -1.02 0.09 0.00 0.03 0.00 0.00 46.19 45.29 1pku s LEU 138 CO 0.00 -0.48 1.15 0.00 0.23 0.00 0.00 176.35 177.24 1pku s ALA 139 N -2.69 2.76 -0.05 4.21 0.00 -0.11 -5.06 121.76 120.83 1pku s ALA 139 Ca 0.36 -0.78 -0.04 0.00 0.00 0.00 0.00 51.96 51.49 1pku s ALA 139 Cb 0.08 -2.84 0.02 0.00 0.00 0.00 0.00 23.12 20.39 1pku s ALA 139 CO 0.19 -1.65 0.13 -1.21 0.00 0.00 0.00 175.76 173.22 1pku s GLU 140 N -5.52 0.13 0.00 0.00 2.02 -1.26 -4.89 118.70 109.19 1pku s GLU 140 Ca 0.63 0.23 0.00 0.00 0.02 0.00 0.00 54.97 55.85 1pku s GLU 140 Cb -0.10 0.01 0.00 0.00 0.10 0.00 0.00 34.13 34.13 1pku s GLU 140 CO 0.48 -0.06 0.00 -2.67 0.02 0.00 0.00 175.26 173.03 1pku n TRP 141 N 3.33 0.00 -4.07 1.61 4.27 -1.26 -5.14 117.44 116.18 1pku n TRP 141 Ca -0.16 0.00 -0.33 0.00 -3.89 0.00 0.00 57.50 53.11 1pku n TRP 141 Cb 0.57 0.00 -0.15 0.00 -1.36 0.00 0.00 31.31 30.37 1pku n TRP 141 CO 0.00 0.00 0.00 -0.98 -2.29 0.00 0.00 177.69 174.42 1pku s ARG 142 N -2.00 3.01 0.28 -2.67 1.70 -1.26 -5.10 118.95 112.92 1pku s ARG 142 Ca 0.00 -0.83 -0.30 0.00 -0.47 0.00 0.00 55.73 54.13 1pku s ARG 142 Cb 0.00 -2.69 -0.11 0.00 -0.57 0.00 0.00 34.95 31.58 1pku s ARG 142 CO 0.00 -0.24 1.52 0.45 -1.08 0.00 0.00 175.30 175.95 1pku s SER 143 N 1.32 6.48 0.00 -2.89 0.15 -1.26 -4.87 113.70 112.63 1pku s SER 143 Ca 0.04 2.85 0.10 0.00 0.70 0.00 0.00 55.95 59.64 1pku s SER 143 Cb -0.14 -2.63 0.47 0.00 -1.71 0.00 0.00 66.02 62.01 1pku s SER 143 CO -0.10 -0.82 1.27 0.59 1.20 0.00 0.00 173.24 175.37 1pku n ASN 144 N 2.05 0.00 -0.55 5.45 4.13 -1.26 -1.37 115.26 123.71 1pku n ASN 144 Ca 0.07 0.33 0.12 0.00 1.68 0.00 0.00 54.58 56.77 1pku n ASN 144 Cb 0.39 -0.40 0.16 0.00 -1.54 0.00 0.00 39.78 38.39 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 -1.40 1.98 -0.31 3.41 4.77 -1.26 -4.51 117.00 119.68 1pku n LEU 145 Ca 0.04 -0.68 0.17 0.00 -0.03 0.00 0.00 56.01 55.50 1pku n LEU 145 Cb 0.10 -0.03 0.36 0.00 -2.33 0.00 0.00 43.42 41.52 1pku n LEU 145 CO 0.09 0.35 1.04 -0.74 -1.33 0.00 0.00 177.39 176.79 1pku h HIS 146 N 2.70 0.65 0.00 -1.77 2.76 -1.59 0.39 115.15 118.29 1pku h HIS 146 Ca 0.00 0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.21 1pku h HIS 146 Cb 0.73 -0.14 0.00 0.00 1.55 0.00 0.00 27.41 29.56 1pku h HIS 146 CO 0.00 -0.14 0.00 -0.35 -1.30 0.00 0.00 177.93 176.14 1pku n PRO 147 N -5.11 0.24 0.00 5.26 -0.04 -1.26 -1.59 135.00 132.50 1pku n PRO 147 Ca 0.25 0.13 0.05 0.00 -0.04 0.00 0.00 63.50 63.89 1pku n PRO 147 Cb 0.78 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 32.75 1pku n PRO 147 CO 0.00 0.00 0.00 0.91 -0.04 0.00 0.00 175.50 176.37 1pku n TRP 148 N -1.28 0.00 -0.01 0.54 7.02 0.14 -4.49 117.44 119.35 1pku n TRP 148 Ca 0.08 0.00 0.02 0.00 -1.02 0.00 0.00 57.50 56.58 1pku n TRP 148 Cb 0.13 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 28.98 1pku n TRP 148 CO 0.00 0.00 0.00 0.44 -2.02 0.00 0.00 177.69 176.11 1pku n ILE 149 N 0.04 0.05 -4.43 -0.99 -5.35 -1.04 -5.05 119.36 102.58 1pku n ILE 149 Ca 0.05 -0.15 -0.21 0.00 -0.27 0.00 0.00 62.75 62.17 1pku n ILE 149 Cb 0.23 0.20 -0.10 0.00 -1.74 0.00 0.00 39.64 38.23 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 -2.38 1.93 0.00 4.28 1.51 -0.62 -5.10 117.35 116.97 1pku s TYR 150 Ca -0.02 -0.85 0.00 0.00 -1.01 0.00 0.00 57.07 55.19 1pku s TYR 150 Cb 0.04 -1.20 0.00 0.00 -0.11 0.00 0.00 41.96 40.69 1pku s TYR 150 CO 0.25 0.12 0.00 0.39 -1.11 0.00 0.00 175.55 175.19