#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 2.99 -0.48 5.56 0.00 -1.26 -4.03 117.12 119.90 1pku n MET 4 Ca 0.00 -2.94 -0.28 0.00 0.00 0.00 0.00 57.70 54.47 1pku n MET 4 Cb 0.00 -3.40 0.26 0.00 0.00 0.00 0.00 33.22 30.08 1pku n MET 4 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 175.97 176.36 1pku n GLU 5 N 7.36 -4.09 -3.69 3.17 1.02 -1.16 -4.66 120.64 118.59 1pku n GLU 5 Ca 0.50 -1.46 -0.11 0.00 -0.02 0.00 0.00 57.16 56.08 1pku n GLU 5 Cb 0.43 -1.68 -0.10 0.00 -0.02 0.00 0.00 31.44 30.07 1pku n GLU 5 CO 0.00 0.00 0.00 -0.65 1.18 0.00 0.00 177.13 177.66 1pku s GLN 6 N -5.07 0.50 0.07 3.49 -0.21 -1.26 -2.35 119.66 114.82 1pku s GLN 6 Ca 0.64 0.83 0.06 0.00 0.02 0.00 0.00 55.36 56.91 1pku s GLN 6 Cb -0.09 0.09 -0.03 0.00 1.00 0.00 0.00 33.01 33.98 1pku s GLN 6 CO 0.52 -0.13 -0.16 0.45 -2.12 0.00 0.00 175.29 173.85 1pku s SER 7 N 1.12 1.90 -0.18 5.90 0.15 0.12 -4.66 113.70 118.04 1pku s SER 7 Ca -0.07 -0.57 -0.20 0.00 0.70 0.00 0.00 55.95 55.80 1pku s SER 7 Cb -0.06 -0.10 -0.03 0.00 -1.71 0.00 0.00 66.02 64.12 1pku s SER 7 CO -0.10 0.00 0.60 0.12 1.20 0.00 0.00 173.24 175.06 1pku s PHE 8 N -1.09 3.40 -0.16 3.44 5.36 -1.26 -1.49 117.98 126.19 1pku s PHE 8 Ca 0.01 0.91 0.00 0.00 -0.96 0.00 0.00 56.93 56.90 1pku s PHE 8 Cb -0.09 -2.75 0.02 0.00 -0.34 0.00 0.00 43.02 39.86 1pku s PHE 8 CO 0.02 -0.11 -0.15 0.42 -1.46 0.00 0.00 175.22 173.95 1pku s ILE 9 N 1.66 1.65 -0.05 3.12 -1.09 0.12 -2.36 121.20 124.25 1pku s ILE 9 Ca 0.28 -0.72 0.06 0.00 -2.23 0.00 0.00 60.65 58.04 1pku s ILE 9 Cb -0.16 -1.56 -0.01 0.00 -1.58 0.00 0.00 42.46 39.15 1pku s ILE 9 CO 0.11 0.44 -0.24 -0.32 -1.23 0.00 0.00 174.94 173.70 1pku s MET 10 N 1.45 2.49 -0.46 2.79 -2.45 -0.85 -0.09 119.30 122.17 1pku s MET 10 Ca 0.04 -0.88 -0.18 0.00 -1.25 0.00 0.00 55.69 53.42 1pku s MET 10 Cb -0.13 -2.18 0.04 0.00 1.25 0.00 0.00 34.83 33.81 1pku s MET 10 CO -0.11 0.44 0.55 0.42 1.05 0.00 0.00 175.02 177.36 1pku s ILE 11 N -0.29 4.97 0.95 10.11 1.01 0.17 -1.50 121.20 136.62 1pku s ILE 11 Ca 0.00 -0.40 -0.11 0.00 0.00 0.00 0.00 60.65 60.15 1pku s ILE 11 Cb -0.13 -4.18 0.14 0.00 0.01 0.00 0.00 42.46 38.30 1pku s ILE 11 CO 0.02 -0.63 1.00 0.29 0.00 0.00 0.00 174.94 175.63 1pku n LYS 12 N 5.91 -0.64 -0.28 2.79 5.02 -0.94 -2.29 118.16 127.72 1pku n LYS 12 Ca -0.06 -0.13 0.10 0.00 -2.02 0.00 0.00 58.31 56.20 1pku n LYS 12 Cb 0.46 -2.26 0.26 0.00 -0.02 0.00 0.00 35.03 33.47 1pku n LYS 12 CO 0.00 0.00 0.00 -1.35 -0.52 0.00 0.00 177.40 175.53 1pku h PRO 13 N -1.93 0.30 -0.44 1.97 0.11 -1.83 -0.39 132.00 129.79 1pku h PRO 13 Ca -0.45 -0.02 -0.00 0.00 0.11 0.00 0.00 66.00 65.64 1pku h PRO 13 Cb 1.28 -0.07 -0.02 0.00 0.11 0.00 0.00 31.00 32.30 1pku h PRO 13 CO 0.41 0.20 0.26 0.38 -0.21 0.00 0.00 178.00 179.03 1pku h ASP 14 N 0.31 0.53 -0.49 -2.05 2.03 -1.90 -0.06 116.42 114.79 1pku h ASP 14 Ca 0.51 -0.06 0.13 0.00 -0.73 0.00 0.00 57.03 56.88 1pku h ASP 14 Cb 0.94 -0.13 -0.02 0.00 -0.83 0.00 0.00 39.33 39.29 1pku h ASP 14 CO -0.55 0.44 0.35 1.23 -1.03 0.00 0.00 179.24 179.67 1pku h GLY 15 N 0.58 0.06 1.31 7.15 0.00 -1.28 0.33 103.07 111.23 1pku h GLY 15 Ca 0.16 -0.02 -0.32 0.00 0.00 0.00 0.00 47.33 47.16 1pku h GLY 15 CO -0.03 0.01 -1.36 -2.08 0.00 0.00 0.00 176.54 173.08 1pku h VAL 16 N 0.04 1.31 -0.42 4.60 2.07 -0.57 -2.01 116.25 121.28 1pku h VAL 16 Ca 0.23 -2.66 -0.04 0.00 0.82 0.00 0.00 66.70 65.05 1pku h VAL 16 Cb 0.88 2.90 -0.02 0.00 -1.52 0.00 0.00 31.29 33.53 1pku h VAL 16 CO -0.01 0.80 0.09 1.56 0.02 0.00 0.00 177.57 180.03 1pku h GLN 17 N 0.18 0.68 -0.99 1.57 1.08 0.27 -2.64 115.11 115.26 1pku h GLN 17 Ca -0.22 -0.17 -0.01 0.00 -1.45 0.00 0.00 58.65 56.80 1pku h GLN 17 Cb 2.05 -0.09 -0.01 0.00 -0.05 0.00 0.00 27.48 29.39 1pku h GLN 17 CO 0.25 0.70 0.02 0.54 -0.95 0.00 0.00 178.83 179.39 1pku n ARG 18 N -4.53 1.09 -4.02 1.46 1.74 -0.03 -4.90 116.66 107.48 1pku n ARG 18 Ca -0.00 -0.12 -0.37 0.00 -0.77 0.00 0.00 57.85 56.59 1pku n ARG 18 Cb 0.22 -1.22 0.00 0.00 -1.02 0.00 0.00 32.46 30.44 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 0.29 -0.60 0.57 -0.13 0.00 -1.00 -4.86 105.19 99.46 1pku n GLY 19 Ca 0.02 0.25 0.09 0.00 0.00 0.00 0.00 46.02 46.38 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 -4.23 3.28 0.25 0.99 4.77 -0.76 -4.75 117.00 116.56 1pku n LEU 20 Ca -0.11 -3.07 -0.10 0.00 -0.03 0.00 0.00 56.01 52.71 1pku n LEU 20 Cb 0.46 -0.50 -0.05 0.00 -2.33 0.00 0.00 43.42 41.00 1pku n LEU 20 CO 0.61 0.70 0.44 0.40 -1.33 0.00 0.00 177.39 178.21 1pku h ILE 21 N 1.08 0.00 -0.44 -0.08 2.04 -1.89 -2.53 117.51 115.68 1pku h ILE 21 Ca 0.00 -0.09 0.09 0.00 1.00 0.00 0.00 64.86 65.86 1pku h ILE 21 Cb 1.27 0.00 -0.09 0.00 -0.74 0.00 0.00 36.82 37.26 1pku h ILE 21 CO 0.14 0.00 -0.24 1.23 0.00 0.00 0.00 178.15 179.28 1pku h GLY 22 N -0.73 0.03 -0.20 5.37 0.00 -1.98 -1.48 103.07 104.09 1pku h GLY 22 Ca -0.07 0.30 0.03 0.00 0.00 0.00 0.00 47.33 47.59 1pku h GLY 22 CO 0.11 -0.21 -0.31 -0.55 0.00 0.00 0.00 176.54 175.57 1pku h ASP 23 N -0.15 -1.04 -0.65 0.19 3.32 -1.88 0.68 116.42 116.90 1pku h ASP 23 Ca 0.21 0.13 0.11 0.00 0.02 0.00 0.00 57.03 57.50 1pku h ASP 23 Cb 0.47 0.42 -0.04 0.00 0.22 0.00 0.00 39.33 40.40 1pku h ASP 23 CO -0.53 -0.24 0.44 0.40 -1.72 0.00 0.00 179.24 177.59 1pku h ILE 24 N -0.25 0.88 -0.00 0.35 2.04 -1.14 -0.70 117.51 118.68 1pku h ILE 24 Ca 0.04 -0.15 -0.24 0.00 1.00 0.00 0.00 64.86 65.51 1pku h ILE 24 Cb 0.35 0.40 0.01 0.00 -0.74 0.00 0.00 36.82 36.83 1pku h ILE 24 CO -0.32 0.08 -0.96 0.40 0.00 0.00 0.00 178.15 177.35 1pku h ILE 25 N 0.44 1.36 -0.39 -0.67 2.04 -0.45 -3.16 117.51 116.68 1pku h ILE 25 Ca 0.31 -2.38 -0.02 0.00 1.00 0.00 0.00 64.86 63.77 1pku h ILE 25 Cb 0.61 2.39 -0.02 0.00 -0.74 0.00 0.00 36.82 39.06 1pku h ILE 25 CO -0.09 0.72 0.14 0.28 0.00 0.00 0.00 178.15 179.20 1pku h SER 26 N 0.29 0.50 0.62 1.72 0.02 0.18 -1.74 113.55 115.14 1pku h SER 26 Ca -0.09 -0.06 -0.03 0.00 -0.84 0.00 0.00 61.79 60.77 1pku h SER 26 Cb 1.60 -0.13 0.01 0.00 0.14 0.00 0.00 62.40 64.02 1pku h SER 26 CO 0.17 0.48 -0.30 0.03 -1.14 0.00 0.00 176.83 176.07 1pku h ARG 27 N 0.56 -0.80 -1.00 3.45 3.08 -1.28 -1.63 114.38 116.75 1pku h ARG 27 Ca 0.14 0.05 0.19 0.00 0.07 0.00 0.00 59.98 60.43 1pku h ARG 27 Cb 0.14 0.18 -0.10 0.00 0.08 0.00 0.00 29.97 30.27 1pku h ARG 27 CO -0.01 -0.53 0.61 0.74 -1.07 0.00 0.00 179.97 179.71 1pku h PHE 28 N -0.95 1.03 0.00 3.04 -1.00 -1.51 -0.47 116.94 117.07 1pku h PHE 28 Ca -0.08 0.03 0.00 0.00 2.81 0.00 0.00 57.97 60.73 1pku h PHE 28 Cb 0.64 -0.31 0.00 0.00 3.61 0.00 0.00 35.95 39.88 1pku h PHE 28 CO 0.05 0.23 0.00 0.39 -1.61 0.00 0.00 178.31 177.37 1pku n GLU 29 N -4.74 0.00 0.32 1.51 1.02 -0.66 -2.48 120.64 115.61 1pku n GLU 29 Ca 0.23 0.43 0.11 0.00 -0.02 0.00 0.00 57.16 57.91 1pku n GLU 29 Cb 0.58 -1.39 0.57 0.00 -0.02 0.00 0.00 31.44 31.18 1pku n GLU 29 CO 0.00 0.00 0.00 1.57 1.18 0.00 0.00 177.13 179.88 1pku h LYS 30 N 0.00 0.00 0.00 3.49 2.10 -0.95 0.36 116.57 121.57 1pku h LYS 30 Ca 0.00 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.65 1pku h LYS 30 Cb 0.00 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 31.33 1pku h LYS 30 CO 0.00 0.00 0.00 -0.22 -2.00 0.00 0.00 179.45 177.23 1pku h LYS 31 N 0.00 0.00 0.00 0.07 1.63 -0.77 -3.47 116.57 114.03 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 1.00 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 32.63 1pku h LYS 31 CO 0.00 0.00 0.00 0.41 -3.45 0.00 0.00 179.45 176.41 1pku n GLY 32 N 0.35 0.88 3.88 5.01 0.00 0.13 -5.09 105.19 110.35 1pku n GLY 32 Ca 0.02 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.74 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 3.47 -0.13 1.61 0.08 -1.17 -4.98 117.98 114.86 1pku s PHE 33 Ca 0.00 0.94 -0.06 0.00 0.12 0.00 0.00 56.93 57.92 1pku s PHE 33 Cb 0.00 -2.35 -0.04 0.00 -0.57 0.00 0.00 43.02 40.06 1pku s PHE 33 CO 0.00 -0.01 0.10 0.71 -0.10 0.00 0.00 175.22 175.92 1pku s TYR 34 N -2.26 3.43 -0.43 0.36 4.12 -0.14 -4.66 117.35 117.77 1pku s TYR 34 Ca 0.49 0.37 -0.19 0.00 0.02 0.00 0.00 57.07 57.76 1pku s TYR 34 Cb -0.10 -1.95 0.02 0.00 -1.52 0.00 0.00 41.96 38.41 1pku s TYR 34 CO 0.30 0.55 0.55 -1.17 0.02 0.00 0.00 175.55 175.80 1pku s LEU 35 N -0.66 4.65 0.00 -1.29 1.98 -1.26 0.26 118.68 122.36 1pku s LEU 35 Ca 0.12 -0.47 0.20 0.00 -2.89 0.00 0.00 54.13 51.09 1pku s LEU 35 Cb -0.12 -2.58 -0.01 0.00 0.66 0.00 0.00 46.19 44.14 1pku s LEU 35 CO 0.02 -0.69 0.99 0.54 -1.89 0.00 0.00 176.35 175.33 1pku n ARG 36 N 5.97 1.42 -3.65 1.98 5.12 -0.42 -4.92 116.66 122.17 1pku n ARG 36 Ca -0.04 -0.93 -0.01 0.00 -1.93 0.00 0.00 57.85 54.93 1pku n ARG 36 Cb 0.48 -1.39 -0.06 0.00 -1.16 0.00 0.00 32.46 30.32 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 -2.22 0.24 -0.23 -0.13 0.00 -1.19 0.14 107.32 103.93 1pku s GLY 37 Ca 0.16 3.38 -0.13 0.00 0.00 0.00 0.00 44.72 48.13 1pku s GLY 37 CO 0.50 2.53 0.56 -0.29 0.00 0.00 0.00 173.10 176.40 1pku s MET 38 N 1.02 0.57 -0.17 2.90 0.00 -1.25 0.06 119.30 122.42 1pku s MET 38 Ca -0.06 1.03 -0.09 0.00 0.00 0.00 0.00 55.69 56.57 1pku s MET 38 Cb -0.03 0.07 0.06 0.00 0.00 0.00 0.00 34.83 34.93 1pku s MET 38 CO -0.12 -0.15 0.41 -1.59 0.00 0.00 0.00 175.02 173.56 1pku s LYS 39 N 1.51 0.38 -0.38 4.11 -2.85 -0.34 -5.00 119.74 117.18 1pku s LYS 39 Ca -0.10 0.82 -0.26 0.00 -1.00 0.00 0.00 55.97 55.44 1pku s LYS 39 Cb -0.06 0.03 0.02 0.00 -2.06 0.00 0.00 37.83 35.75 1pku s LYS 39 CO -0.16 -0.17 0.94 0.12 0.10 0.00 0.00 175.35 176.17 1pku s PHE 40 N 1.59 3.05 0.01 1.78 5.36 -1.26 -1.97 117.98 126.55 1pku s PHE 40 Ca -0.08 0.74 -0.09 0.00 -0.96 0.00 0.00 56.93 56.54 1pku s PHE 40 Cb -0.09 -3.71 0.00 0.00 -0.34 0.00 0.00 43.02 38.89 1pku s PHE 40 CO -0.13 -0.87 0.17 0.00 -1.46 0.00 0.00 175.22 172.94 1pku s MET 41 N 3.54 0.58 -0.02 10.12 0.23 -0.90 -4.97 119.30 127.88 1pku s MET 41 Ca 0.38 -0.48 -0.20 0.00 -1.03 0.00 0.00 55.69 54.37 1pku s MET 41 Cb -0.12 0.24 -0.05 0.00 -1.53 0.00 0.00 34.83 33.37 1pku s MET 41 CO 0.20 -0.15 0.58 -0.80 -2.03 0.00 0.00 175.02 172.81 1pku s ASN 42 N -1.66 6.93 -0.09 -1.18 0.01 -1.26 -1.81 114.94 115.88 1pku s ASN 42 Ca -0.11 1.11 -0.15 0.00 -0.71 0.00 0.00 52.86 53.00 1pku s ASN 42 Cb -0.05 -2.35 -0.05 0.00 0.41 0.00 0.00 41.25 39.21 1pku s ASN 42 CO -0.00 0.09 0.37 -0.69 -1.51 0.00 0.00 177.10 175.35 1pku s VAL 43 N -0.07 5.20 0.48 1.60 1.01 -1.26 -5.02 120.40 122.33 1pku s VAL 43 Ca 0.30 0.72 -0.08 0.00 0.00 0.00 0.00 61.98 62.92 1pku s VAL 43 Cb -0.18 -3.69 -0.05 0.00 0.00 0.00 0.00 36.38 32.47 1pku s VAL 43 CO 0.16 0.45 0.83 -1.61 0.00 0.00 0.00 175.10 174.93 1pku s GLU 44 N -0.09 3.65 0.21 2.72 2.02 -1.26 -4.47 118.70 121.47 1pku s GLU 44 Ca 0.21 0.41 -0.08 0.00 0.02 0.00 0.00 54.97 55.53 1pku s GLU 44 Cb -0.15 -2.33 0.15 0.00 0.10 0.00 0.00 34.13 31.91 1pku s GLU 44 CO 0.09 -0.21 1.78 -0.09 0.02 0.00 0.00 175.26 176.84 1pku h ARG 45 N 0.52 1.15 -0.44 1.61 2.43 -1.96 -2.42 114.38 115.28 1pku h ARG 45 Ca -0.47 -0.20 0.08 0.00 -0.81 0.00 0.00 59.98 58.58 1pku h ARG 45 Cb 1.20 -0.19 -0.07 0.00 -0.42 0.00 0.00 29.97 30.49 1pku h ARG 45 CO 0.62 0.93 0.05 0.77 -1.51 0.00 0.00 179.97 180.83 1pku h SER 46 N 1.11 -0.07 0.70 -3.80 0.02 -2.00 -1.44 113.55 108.07 1pku h SER 46 Ca 0.26 0.09 -0.03 0.00 -0.84 0.00 0.00 61.79 61.27 1pku h SER 46 Cb 0.20 0.14 -0.00 0.00 0.14 0.00 0.00 62.40 62.88 1pku h SER 46 CO -0.02 -0.00 -0.41 0.15 -1.14 0.00 0.00 176.83 175.41 1pku h PHE 47 N 0.17 -1.07 -0.91 3.45 3.57 -1.93 -2.77 116.94 117.45 1pku h PHE 47 Ca 0.22 -0.01 0.11 0.00 3.53 0.00 0.00 57.97 61.81 1pku h PHE 47 Cb 0.30 0.37 -0.12 0.00 2.79 0.00 0.00 35.95 39.29 1pku h PHE 47 CO -0.24 -0.62 -0.46 0.00 -2.23 0.00 0.00 178.31 174.75 1pku n ALA 48 N -2.62 -0.39 -0.22 2.41 0.00 -0.92 0.13 120.51 118.91 1pku n ALA 48 Ca -0.14 0.83 0.14 0.00 0.00 0.00 0.00 53.44 54.27 1pku n ALA 48 Cb 0.43 -0.24 0.45 0.00 0.00 0.00 0.00 19.45 20.09 1pku n ALA 48 CO 0.00 0.00 0.00 1.96 0.00 0.00 0.00 177.50 179.46 1pku h GLN 49 N 0.00 0.53 -0.43 0.00 4.20 -1.18 -0.10 115.11 118.13 1pku h GLN 49 Ca 0.22 -0.03 -0.13 0.00 0.06 0.00 0.00 58.65 58.76 1pku h GLN 49 Cb 0.45 -0.12 -0.01 0.00 0.30 0.00 0.00 27.48 28.10 1pku h GLN 49 CO -0.88 0.35 -0.25 1.96 -0.67 0.00 0.00 178.83 179.35 1pku h GLN 50 N 0.54 0.93 -0.12 1.46 1.08 0.14 -1.47 115.11 117.68 1pku h GLN 50 Ca 0.41 -0.42 -0.08 0.00 -1.45 0.00 0.00 58.65 57.11 1pku h GLN 50 Cb 0.81 -0.02 -0.01 0.00 -0.05 0.00 0.00 27.48 28.21 1pku h GLN 50 CO -0.16 1.08 -0.26 1.25 -0.95 0.00 0.00 178.83 179.79 1pku h HIS 51 N 0.76 0.24 -0.58 2.96 2.76 0.46 -2.85 115.15 118.90 1pku h HIS 51 Ca 0.09 -0.04 0.00 0.00 -2.20 0.00 0.00 60.37 58.22 1pku h HIS 51 Cb 0.82 -0.06 0.00 0.00 1.55 0.00 0.00 27.41 29.72 1pku h HIS 51 CO 0.06 0.47 0.00 0.66 -1.30 0.00 0.00 177.93 177.82 1pku n TYR 52 N -4.16 1.50 -0.28 5.26 4.01 -0.63 -4.73 117.16 118.12 1pku n TYR 52 Ca -0.01 -0.65 0.07 0.00 -0.16 0.00 0.00 57.90 57.15 1pku n TYR 52 Cb 0.37 -0.29 0.19 0.00 -0.31 0.00 0.00 39.34 39.29 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 0.88 0.00 -0.72 0.00 -1.01 -0.33 119.26 121.83 1pku h ALA 53 Ca 0.00 0.27 0.00 0.00 0.00 0.00 0.00 54.91 55.18 1pku h ALA 53 Cb 1.52 0.47 0.00 0.00 0.00 0.00 0.00 17.79 19.78 1pku h ALA 53 CO 0.27 -0.45 0.01 -0.44 0.00 0.00 0.00 179.25 178.64 1pku h ASP 54 N 0.08 0.00 -0.01 0.00 3.32 -1.86 -1.98 116.42 115.98 1pku h ASP 54 Ca 0.46 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.51 1pku h ASP 54 Cb 0.84 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.39 1pku h ASP 54 CO -0.74 0.00 -0.35 0.18 -1.72 0.00 0.00 179.24 176.61 1pku n LEU 55 N -2.61 1.40 -0.32 1.55 4.77 -0.15 -4.71 117.00 116.92 1pku n LEU 55 Ca -0.02 -0.73 0.28 0.00 -0.03 0.00 0.00 56.01 55.52 1pku n LEU 55 Cb 0.06 0.00 0.49 0.00 -2.33 0.00 0.00 43.42 41.63 1pku n LEU 55 CO 0.14 0.28 0.88 -1.54 -1.33 0.00 0.00 177.39 175.81 1pku n SER 56 N -0.33 0.18 0.21 -1.43 3.41 -0.74 0.07 113.62 114.99 1pku n SER 56 Ca 0.06 1.07 0.13 0.00 -0.26 0.00 0.00 58.87 59.87 1pku n SER 56 Cb 0.29 -0.52 0.30 0.00 -0.26 0.00 0.00 64.21 64.02 1pku n SER 56 CO 0.00 0.00 0.00 0.44 -0.16 0.00 0.00 175.04 175.32 1pku h ASP 57 N 0.00 0.00 -3.93 4.04 3.32 -1.84 -3.46 116.42 114.55 1pku h ASP 57 Ca 0.65 0.00 -0.47 0.00 0.02 0.00 0.00 57.03 57.23 1pku h ASP 57 Cb 2.00 0.00 -0.02 0.00 0.22 0.00 0.00 39.33 41.54 1pku h ASP 57 CO -0.39 0.00 0.24 -0.54 -1.72 0.00 0.00 179.24 176.83 1pku s LYS 58 N -3.27 4.09 0.44 3.56 1.02 0.11 -4.98 119.74 120.70 1pku s LYS 58 Ca 0.07 0.89 0.21 0.00 0.02 0.00 0.00 55.97 57.16 1pku s LYS 58 Cb 0.07 -2.28 1.19 0.00 -0.52 0.00 0.00 37.83 36.28 1pku s LYS 58 CO 0.63 0.01 1.85 -1.35 -0.92 0.00 0.00 175.35 175.57 1pku h PRO 59 N 1.88 0.30 -0.05 -1.68 0.11 -1.89 -2.49 132.00 128.18 1pku h PRO 59 Ca -0.48 -0.02 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1pku h PRO 59 Cb 1.18 -0.07 0.00 0.00 0.11 0.00 0.00 31.00 32.22 1pku h PRO 59 CO 0.63 0.20 0.00 1.97 -0.21 0.00 0.00 178.00 180.58 1pku n PHE 60 N -4.47 0.05 -0.10 0.65 1.16 -1.26 -4.32 117.46 109.17 1pku n PHE 60 Ca 0.20 -0.02 -0.06 0.00 -1.87 0.00 0.00 57.45 55.70 1pku n PHE 60 Cb 0.80 0.00 0.01 0.00 -1.61 0.00 0.00 39.48 38.68 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 2.08 0.01 -0.60 2.97 3.57 -1.71 -1.94 116.94 121.32 1pku h PHE 61 Ca 0.00 0.02 0.10 0.00 3.53 0.00 0.00 57.97 61.62 1pku h PHE 61 Cb 0.44 0.05 -0.07 0.00 2.79 0.00 0.00 35.95 39.16 1pku h PHE 61 CO 0.02 -0.05 0.20 -1.35 -2.23 0.00 0.00 178.31 174.91 1pku h PRO 62 N 0.11 0.36 -0.72 6.41 0.11 -1.82 -2.13 132.00 134.32 1pku h PRO 62 Ca 0.17 -0.02 -0.02 0.00 0.11 0.00 0.00 66.00 66.24 1pku h PRO 62 Cb 0.22 -0.08 -0.03 0.00 0.11 0.00 0.00 31.00 31.22 1pku h PRO 62 CO -0.27 0.24 0.37 0.78 -0.21 0.00 0.00 178.00 178.91 1pku h GLY 63 N 0.37 1.09 1.36 -0.55 0.00 -1.74 -1.63 103.07 101.97 1pku h GLY 63 Ca 0.30 -0.52 0.06 0.00 0.00 0.00 0.00 47.33 47.18 1pku h GLY 63 CO -0.33 0.50 0.28 1.41 0.00 0.00 0.00 176.54 178.40 1pku h LEU 64 N 1.00 0.26 0.13 3.11 4.07 -0.71 -2.02 115.31 121.16 1pku h LEU 64 Ca 0.25 0.00 -0.22 0.00 0.08 0.00 0.00 57.88 57.99 1pku h LEU 64 Cb 0.08 -0.06 0.01 0.00 1.08 0.00 0.00 40.66 41.78 1pku h LEU 64 CO -0.04 0.17 -1.01 0.58 -1.08 0.00 0.00 178.44 177.06 1pku h VAL 65 N 0.30 1.36 0.00 1.22 2.07 -1.08 -3.08 116.25 117.04 1pku h VAL 65 Ca 0.19 -2.50 0.00 0.00 0.82 0.00 0.00 66.70 65.21 1pku h VAL 65 Cb 0.35 3.04 0.00 0.00 -1.52 0.00 0.00 31.29 33.16 1pku h VAL 65 CO -0.04 0.71 0.00 -0.62 0.02 0.00 0.00 177.57 177.64 1pku n GLU 66 N -4.06 0.33 -0.12 1.57 -0.58 -0.66 -3.24 120.64 113.88 1pku n GLU 66 Ca -0.17 0.09 -0.22 0.00 -0.42 0.00 0.00 57.16 56.43 1pku n GLU 66 Cb 0.85 -1.50 -0.08 0.00 -0.57 0.00 0.00 31.44 30.14 1pku n GLU 66 CO 0.00 0.00 0.00 0.98 -0.48 0.00 0.00 177.13 177.63 1pku n TYR 67 N -1.19 0.16 -0.13 -0.32 4.19 -0.78 -4.12 117.16 114.97 1pku n TYR 67 Ca 0.09 0.07 0.13 0.00 3.31 0.00 0.00 57.90 61.50 1pku n TYR 67 Cb 0.11 -0.87 0.49 0.00 0.49 0.00 0.00 39.34 39.56 1pku n TYR 67 CO 0.00 0.00 0.00 0.82 0.91 0.00 0.00 176.86 178.59 1pku h ILE 68 N -1.00 0.86 -0.43 2.97 2.04 -1.57 -0.21 117.51 120.17 1pku h ILE 68 Ca -0.45 -0.15 0.00 0.00 1.00 0.00 0.00 64.86 65.26 1pku h ILE 68 Cb 1.36 0.39 0.00 0.00 -0.74 0.00 0.00 36.82 37.83 1pku h ILE 68 CO -0.27 0.08 0.00 2.30 0.00 0.00 0.00 178.15 180.26 1pku n ILE 69 N -4.47 0.69 1.24 -0.67 -5.35 -1.20 -3.92 119.36 105.67 1pku n ILE 69 Ca 0.12 -0.61 0.13 0.00 -0.27 0.00 0.00 62.75 62.12 1pku n ILE 69 Cb 0.43 0.23 0.38 0.00 -1.74 0.00 0.00 39.64 38.94 1pku n ILE 69 CO 0.00 0.00 0.00 -1.54 -1.76 0.00 0.00 176.55 173.25 1pku n SER 70 N 0.74 0.99 -3.57 7.28 3.41 -0.09 -4.84 113.62 117.54 1pku n SER 70 Ca 0.15 -0.86 -0.09 0.00 -0.26 0.00 0.00 58.87 57.81 1pku n SER 70 Cb 0.41 0.14 -0.04 0.00 -0.26 0.00 0.00 64.21 64.46 1pku n SER 70 CO 0.00 0.00 0.00 -0.83 -0.16 0.00 0.00 175.04 174.05 1pku s GLY 71 N -2.52 -0.26 0.87 5.00 0.00 -1.25 -5.12 107.32 104.03 1pku s GLY 71 Ca 0.24 1.91 -0.11 0.00 0.00 0.00 0.00 44.72 46.76 1pku s GLY 71 CO 0.53 0.88 1.17 2.56 0.00 0.00 0.00 173.10 178.23 1pku s PRO 72 N -1.55 1.30 0.32 2.90 0.04 -1.26 -4.64 135.00 132.11 1pku s PRO 72 Ca 0.02 1.62 0.04 0.00 0.04 0.00 0.00 61.00 62.72 1pku s PRO 72 Cb -0.01 -1.75 -0.02 0.00 0.04 0.00 0.00 34.50 32.77 1pku s PRO 72 CO -0.02 -2.44 0.15 1.33 0.04 0.00 0.00 177.00 176.07 1pku n VAL 73 N -3.84 0.00 -3.90 -0.36 0.24 -0.75 -4.08 118.33 105.64 1pku n VAL 73 Ca 0.12 -2.00 -0.29 0.00 -2.04 0.00 0.00 64.34 60.13 1pku n VAL 73 Cb 0.51 0.80 -0.16 0.00 -1.47 0.00 0.00 33.84 33.52 1pku n VAL 73 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1pku s VAL 74 N -2.92 1.22 -0.14 3.34 1.01 -0.97 -2.11 120.40 119.83 1pku s VAL 74 Ca 0.22 -0.83 -0.13 0.00 0.00 0.00 0.00 61.98 61.24 1pku s VAL 74 Cb 0.01 -1.45 -0.05 0.00 0.00 0.00 0.00 36.38 34.90 1pku s VAL 74 CO 0.15 0.03 0.30 0.00 0.00 0.00 0.00 175.10 175.58 1pku s ALA 75 N 1.57 3.63 0.04 5.51 0.00 -0.83 -0.65 121.76 131.02 1pku s ALA 75 Ca -0.02 -0.44 -0.03 0.00 0.00 0.00 0.00 51.96 51.48 1pku s ALA 75 Cb -0.17 -2.36 -0.02 0.00 0.00 0.00 0.00 23.12 20.57 1pku s ALA 75 CO -0.07 0.18 0.02 -1.64 0.00 0.00 0.00 175.76 174.25 1pku s MET 76 N 0.17 0.52 -0.09 0.00 -1.94 0.87 -1.20 119.30 117.62 1pku s MET 76 Ca 0.17 -0.85 0.01 0.00 -1.71 0.00 0.00 55.69 53.32 1pku s MET 76 Cb -0.13 0.19 0.02 0.00 2.01 0.00 0.00 34.83 36.92 1pku s MET 76 CO 0.05 -0.11 -0.11 0.08 -0.01 0.00 0.00 175.02 174.92 1pku s VAL 77 N -2.66 1.15 0.17 -6.03 1.01 0.11 0.16 120.40 114.31 1pku s VAL 77 Ca -0.05 -0.43 0.11 0.00 0.00 0.00 0.00 61.98 61.61 1pku s VAL 77 Cb -0.01 -1.10 -0.04 0.00 0.00 0.00 0.00 36.38 35.23 1pku s VAL 77 CO -0.05 0.37 -0.21 0.26 0.00 0.00 0.00 175.10 175.47 1pku s TRP 78 N 1.16 2.39 -0.02 5.22 0.52 -0.55 -1.30 118.94 126.35 1pku s TRP 78 Ca -0.05 -0.33 0.03 0.00 0.02 0.00 0.00 56.10 55.77 1pku s TRP 78 Cb -0.14 -1.21 -0.00 0.00 -1.15 0.00 0.00 33.47 30.96 1pku s TRP 78 CO -0.02 0.46 -0.10 -2.00 0.02 0.00 0.00 176.95 175.31 1pku s GLU 79 N -2.52 0.91 0.00 4.98 2.12 0.14 -0.70 118.70 123.63 1pku s GLU 79 Ca 0.20 -0.35 0.00 0.00 0.36 0.00 0.00 54.97 55.18 1pku s GLU 79 Cb -0.09 -0.86 0.00 0.00 0.26 0.00 0.00 34.13 33.44 1pku s GLU 79 CO 0.10 0.18 0.00 0.41 -0.54 0.00 0.00 175.26 175.41 1pku n GLY 80 N 3.02 1.63 3.65 -1.50 0.00 -0.99 -0.97 105.19 110.03 1pku n GLY 80 Ca -0.16 -1.03 -0.42 0.00 0.00 0.00 0.00 46.02 44.41 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 -2.00 3.99 -1.48 1.61 2.20 -1.26 -2.37 119.74 120.44 1pku s LYS 81 Ca 0.00 2.41 0.00 0.00 -0.36 0.00 0.00 55.97 58.02 1pku s LYS 81 Cb 0.00 -4.15 0.00 0.00 -1.51 0.00 0.00 37.83 32.17 1pku s LYS 81 CO 0.00 -1.11 0.00 -3.47 -0.36 0.00 0.00 175.35 170.41 1pku n ASP 82 N 8.08 -4.83 -0.34 1.43 2.03 -1.26 -4.92 116.55 116.74 1pku n ASP 82 Ca 0.21 0.12 0.10 0.00 0.52 0.00 0.00 54.79 55.74 1pku n ASP 82 Cb 0.42 -3.87 0.28 0.00 -0.72 0.00 0.00 41.12 37.23 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 0.76 -0.46 5.18 2.07 -1.83 -1.25 116.25 120.72 1pku h VAL 83 Ca -0.36 -0.27 0.00 0.00 0.82 0.00 0.00 66.70 66.89 1pku h VAL 83 Cb 1.20 -0.09 -0.02 0.00 -1.52 0.00 0.00 31.29 30.86 1pku h VAL 83 CO 0.46 0.14 0.29 0.58 0.02 0.00 0.00 177.57 179.06 1pku h VAL 84 N 0.78 1.13 0.10 2.57 2.07 -1.87 -0.05 116.25 120.98 1pku h VAL 84 Ca 0.53 -0.28 -0.14 0.00 0.82 0.00 0.00 66.70 67.63 1pku h VAL 84 Cb 0.75 0.50 0.01 0.00 -1.52 0.00 0.00 31.29 31.03 1pku h VAL 84 CO -0.35 0.13 -0.63 0.00 0.02 0.00 0.00 177.57 176.74 1pku h ALA 85 N 1.15 -0.05 0.00 1.67 0.00 -1.73 -2.65 119.26 117.65 1pku h ALA 85 Ca 0.17 -0.67 -0.10 0.00 0.00 0.00 0.00 54.91 54.31 1pku h ALA 85 Cb -0.03 0.10 -0.01 0.00 0.00 0.00 0.00 17.79 17.85 1pku h ALA 85 CO -0.03 0.30 -0.47 1.79 0.00 0.00 0.00 179.25 180.84 1pku h THR 86 N -0.55 1.19 -0.31 0.00 1.35 -1.34 -0.73 112.91 112.52 1pku h THR 86 Ca -0.12 -1.67 -0.06 0.00 -0.55 0.00 0.00 66.41 64.01 1pku h THR 86 Cb 1.47 1.94 -0.02 0.00 -1.73 0.00 0.00 68.15 69.81 1pku h THR 86 CO 0.10 0.46 -0.07 1.23 -0.25 0.00 0.00 175.52 176.98 1pku h GLY 87 N 1.70 0.54 1.35 5.82 0.00 -1.08 0.57 103.07 111.97 1pku h GLY 87 Ca -0.00 -0.35 -0.14 0.00 0.00 0.00 0.00 47.33 46.84 1pku h GLY 87 CO 0.06 0.32 -0.37 3.21 0.00 0.00 0.00 176.54 179.76 1pku h ARG 88 N 0.47 0.72 0.16 4.80 2.47 -0.93 -2.47 114.38 119.60 1pku h ARG 88 Ca 0.09 -0.36 -0.01 0.00 -1.26 0.00 0.00 59.98 58.45 1pku h ARG 88 Cb 0.42 0.00 0.00 0.00 -1.65 0.00 0.00 29.97 28.74 1pku h ARG 88 CO 0.02 0.97 -0.08 0.00 0.56 0.00 0.00 179.97 181.44 1pku h ARG 89 N 0.59 -0.21 -0.75 0.04 3.08 -0.06 -1.35 114.38 115.72 1pku h ARG 89 Ca 0.05 0.01 0.21 0.00 0.07 0.00 0.00 59.98 60.33 1pku h ARG 89 Cb 0.91 0.05 -0.03 0.00 0.08 0.00 0.00 29.97 30.97 1pku h ARG 89 CO 0.08 0.09 0.54 0.82 -1.07 0.00 0.00 179.97 180.43 1pku h ILE 90 N -0.51 0.65 0.11 2.04 2.04 0.12 -1.26 117.51 120.70 1pku h ILE 90 Ca -0.02 -0.02 -0.20 0.00 1.00 0.00 0.00 64.86 65.62 1pku h ILE 90 Cb 0.39 0.58 0.01 0.00 -0.74 0.00 0.00 36.82 37.06 1pku h ILE 90 CO 0.04 0.01 -0.92 0.40 0.00 0.00 0.00 178.15 177.67 1pku h ILE 91 N 0.06 1.38 0.00 -0.67 2.04 -1.26 0.44 117.51 119.50 1pku h ILE 91 Ca 0.36 -2.47 0.00 0.00 1.00 0.00 0.00 64.86 63.76 1pku h ILE 91 Cb 1.35 3.04 0.00 0.00 -0.74 0.00 0.00 36.82 40.48 1pku h ILE 91 CO -0.03 0.69 0.00 0.61 0.00 0.00 0.00 178.15 179.42 1pku n GLY 92 N 1.67 0.17 2.54 5.37 0.00 -0.48 -0.39 105.19 114.07 1pku n GLY 92 Ca -0.17 -1.70 -0.31 0.00 0.00 0.00 0.00 46.02 43.83 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 0.30 -2.68 -0.20 4.61 0.00 -1.26 -4.81 120.51 116.47 1pku n ALA 93 Ca 0.00 0.02 -0.07 0.00 0.00 0.00 0.00 53.44 53.39 1pku n ALA 93 Cb 0.00 -1.12 0.03 0.00 0.00 0.00 0.00 19.45 18.36 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 0.10 1.19 -3.32 0.00 2.02 -1.95 -3.37 112.91 107.57 1pku h THR 94 Ca -0.31 -0.47 -0.58 0.00 0.77 0.00 0.00 66.41 65.82 1pku h THR 94 Cb 1.13 0.47 -0.07 0.00 -1.74 0.00 0.00 68.15 67.94 1pku h THR 94 CO 0.34 0.20 0.80 -0.13 0.37 0.00 0.00 175.52 177.11 1pku s ARG 95 N -5.85 4.05 0.55 6.66 0.52 -1.26 -4.51 118.95 119.11 1pku s ARG 95 Ca -0.13 1.02 0.29 0.00 -0.52 0.00 0.00 55.73 56.39 1pku s ARG 95 Cb 0.13 -3.74 1.59 0.00 0.52 0.00 0.00 34.95 33.45 1pku s ARG 95 CO 0.77 -0.89 1.88 -1.35 0.02 0.00 0.00 175.30 175.73 1pku h PRO 96 N 8.10 0.00 -0.68 3.54 0.11 -1.83 -0.18 132.00 141.06 1pku h PRO 96 Ca -0.21 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.90 1pku h PRO 96 Cb 1.06 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.17 1pku h PRO 96 CO 1.02 0.00 0.00 -2.67 -0.21 0.00 0.00 178.00 176.14 1pku n TRP 97 N -2.68 1.02 -0.29 0.65 2.14 -1.26 -3.68 117.44 113.34 1pku n TRP 97 Ca -0.02 -0.48 0.00 0.00 2.07 0.00 0.00 57.50 59.07 1pku n TRP 97 Cb 0.24 -0.05 0.00 0.00 -0.81 0.00 0.00 31.31 30.69 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 1.42 -0.02 -2.60 -2.67 1.02 -0.10 -5.03 120.64 112.66 1pku n GLU 98 Ca 0.23 -0.30 -0.43 0.00 -0.02 0.00 0.00 57.16 56.65 1pku n GLU 98 Cb 0.63 -0.78 -0.02 0.00 -0.02 0.00 0.00 31.44 31.26 1pku n GLU 98 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1pku s ALA 99 N -0.08 3.67 -0.05 0.62 0.00 -1.05 -4.66 121.76 120.20 1pku s ALA 99 Ca 0.00 0.24 -0.34 0.00 0.00 0.00 0.00 51.96 51.86 1pku s ALA 99 Cb 0.00 -3.58 -0.12 0.00 0.00 0.00 0.00 23.12 19.43 1pku s ALA 99 CO 0.00 -1.11 1.86 0.00 0.00 0.00 0.00 175.76 176.51 1pku n ALA 100 N 6.43 1.00 -1.48 0.00 0.00 -1.26 -4.55 120.51 120.64 1pku n ALA 100 Ca 0.13 0.30 -0.47 0.00 0.00 0.00 0.00 53.44 53.39 1pku n ALA 100 Cb 0.46 -2.50 -0.02 0.00 0.00 0.00 0.00 19.45 17.38 1pku n ALA 100 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.50 175.20 1pku n PRO 101 N 6.37 0.57 0.00 0.00 -0.02 -1.26 -2.09 135.00 138.56 1pku n PRO 101 Ca 0.22 0.20 0.00 0.00 -2.02 0.00 0.00 63.50 61.90 1pku n PRO 101 Cb 0.30 -1.36 0.00 0.00 -0.02 0.00 0.00 33.50 32.42 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 1.68 2.90 3.93 -1.23 0.00 -1.26 -5.08 105.19 106.13 1pku n GLY 102 Ca 0.15 0.00 -0.25 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 -2.55 4.63 0.24 2.61 -4.23 -0.89 -4.96 115.64 110.49 1pku s THR 103 Ca 0.00 -0.19 -0.06 0.00 -1.18 0.00 0.00 61.69 60.26 1pku s THR 103 Cb 0.00 -3.73 0.16 0.00 1.34 0.00 0.00 72.50 70.27 1pku s THR 103 CO 0.00 -0.60 1.80 0.40 -0.54 0.00 0.00 174.62 175.68 1pku h ILE 104 N 0.39 1.25 -0.43 2.99 2.04 -0.80 -1.29 117.51 121.67 1pku h ILE 104 Ca -0.47 -0.81 -0.13 0.00 1.00 0.00 0.00 64.86 64.44 1pku h ILE 104 Cb 1.23 0.41 -0.01 0.00 -0.74 0.00 0.00 36.82 37.70 1pku h ILE 104 CO 0.60 0.33 -0.25 0.03 0.00 0.00 0.00 178.15 178.86 1pku h ARG 105 N 1.06 0.93 0.00 2.37 2.47 -0.98 -1.70 114.38 118.53 1pku h ARG 105 Ca 0.24 -0.42 -0.08 0.00 -1.26 0.00 0.00 59.98 58.45 1pku h ARG 105 Cb 0.23 -0.02 -0.01 0.00 -1.65 0.00 0.00 29.97 28.52 1pku h ARG 105 CO -0.02 1.08 -0.40 0.00 0.56 0.00 0.00 179.97 181.19 1pku h ALA 106 N 0.82 1.02 0.00 0.04 0.00 -1.72 0.29 119.26 119.71 1pku h ALA 106 Ca 0.09 -0.37 -0.19 0.00 0.00 0.00 0.00 54.91 54.44 1pku h ALA 106 Cb 0.83 -0.06 -0.03 0.00 0.00 0.00 0.00 17.79 18.52 1pku h ALA 106 CO 0.07 0.50 -1.59 -0.25 0.00 0.00 0.00 179.25 177.99 1pku n ASP 107 N -3.60 0.72 0.00 0.00 8.00 -0.50 -4.59 116.55 116.58 1pku n ASP 107 Ca -0.00 0.32 0.00 0.00 0.71 0.00 0.00 54.79 55.81 1pku n ASP 107 Cb 0.51 0.34 0.00 0.00 -0.02 0.00 0.00 41.12 41.95 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 -2.85 0.00 -4.08 1.24 4.02 -0.65 -5.09 117.16 109.76 1pku n TYR 108 Ca -0.13 0.00 -0.30 0.00 -0.01 0.00 0.00 57.90 57.46 1pku n TYR 108 Cb 0.88 0.00 -0.07 0.00 -0.02 0.00 0.00 39.34 40.13 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 -0.54 3.49 -0.02 -0.72 0.00 0.10 -5.00 121.76 119.07 1pku s ALA 109 Ca 0.00 -1.03 0.00 0.00 0.00 0.00 0.00 51.96 50.93 1pku s ALA 109 Cb 0.00 -1.37 -0.01 0.00 0.00 0.00 0.00 23.12 21.74 1pku s ALA 109 CO 0.00 0.73 -0.01 0.28 0.00 0.00 0.00 175.76 176.76 1pku n VAL 110 N 0.53 0.10 -4.26 0.00 0.31 -1.26 -4.75 118.33 109.01 1pku n VAL 110 Ca -0.09 -0.04 -0.19 0.00 -0.01 0.00 0.00 64.34 64.00 1pku n VAL 110 Cb 0.52 -0.59 -0.11 0.00 -0.91 0.00 0.00 33.84 32.74 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 -2.04 1.08 0.34 5.55 2.02 -1.26 -4.66 118.70 119.72 1pku s GLU 111 Ca -0.02 -1.25 0.02 0.00 0.02 0.00 0.00 54.97 53.73 1pku s GLU 111 Cb 0.01 -1.04 0.59 0.00 0.10 0.00 0.00 34.13 33.78 1pku s GLU 111 CO 0.04 0.21 1.96 0.28 0.02 0.00 0.00 175.26 177.77 1pku h VAL 112 N 3.55 1.18 -0.48 2.63 2.07 -1.97 -2.25 116.25 120.98 1pku h VAL 112 Ca -0.41 -0.44 0.09 0.00 0.82 0.00 0.00 66.70 66.76 1pku h VAL 112 Cb 1.20 0.39 -0.03 0.00 -1.52 0.00 0.00 31.29 31.33 1pku h VAL 112 CO 0.49 0.20 0.33 1.23 0.02 0.00 0.00 177.57 179.83 1pku h GLY 113 N 0.87 0.36 -5.73 2.17 0.00 -1.96 -3.10 103.07 95.70 1pku h GLY 113 Ca 0.21 -0.11 -0.53 0.00 0.00 0.00 0.00 47.33 46.90 1pku h GLY 113 CO -0.03 0.07 -0.94 0.54 0.00 0.00 0.00 176.54 176.17 1pku n ARG 114 N -4.46 1.94 0.00 4.80 5.12 -0.87 -4.94 116.66 118.25 1pku n ARG 114 Ca 0.07 -4.03 0.00 0.00 -1.93 0.00 0.00 57.85 51.97 1pku n ARG 114 Cb 0.36 -1.92 0.00 0.00 -1.16 0.00 0.00 32.46 29.74 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 0.16 2.18 0.00 0.55 0.23 -1.08 -4.59 115.26 112.71 1pku n ASN 115 Ca 0.27 -1.99 0.00 0.00 -0.53 0.00 0.00 54.58 52.34 1pku n ASN 115 Cb 0.53 -0.50 0.00 0.00 -2.08 0.00 0.00 39.78 37.74 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 0.30 0.00 -3.56 3.53 0.31 -1.26 -4.79 118.33 112.86 1pku n VAL 116 Ca 0.00 0.00 -0.14 0.00 -0.01 0.00 0.00 64.34 64.19 1pku n VAL 116 Cb 0.40 0.00 -0.06 0.00 -0.91 0.00 0.00 33.84 33.27 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 0.00 0.08 2.52 2.07 -1.26 -2.21 121.20 122.40 1pku s ILE 117 Ca 0.00 0.00 0.08 0.00 -1.41 0.00 0.00 60.65 59.32 1pku s ILE 117 Cb 0.00 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.55 1pku s ILE 117 CO 0.00 0.00 -0.19 -2.28 -1.91 0.00 0.00 174.94 170.56 1pku s HIS 118 N -0.89 2.51 -0.01 3.50 5.65 -0.56 -4.95 115.29 120.54 1pku s HIS 118 Ca -0.05 -0.28 -0.01 0.00 0.25 0.00 0.00 55.06 54.97 1pku s HIS 118 Cb -0.01 -1.39 0.00 0.00 -1.18 0.00 0.00 32.58 30.00 1pku s HIS 118 CO 0.05 0.31 0.03 0.20 -0.65 0.00 0.00 174.74 174.68 1pku s GLY 119 N -1.79 -0.02 -0.12 1.59 0.00 -1.26 -2.00 107.32 103.72 1pku s GLY 119 Ca 0.16 0.08 -0.38 0.00 0.00 0.00 0.00 44.72 44.57 1pku s GLY 119 CO 0.07 0.06 1.60 1.44 0.00 0.00 0.00 173.10 176.27 1pku n SER 120 N 3.01 2.18 0.00 1.64 7.64 -1.00 -4.86 113.62 122.23 1pku n SER 120 Ca -0.13 1.09 0.15 0.00 1.01 0.00 0.00 58.87 60.99 1pku n SER 120 Cb 0.60 -1.18 0.83 0.00 -1.01 0.00 0.00 64.21 63.45 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 4.33 0.00 -3.61 6.43 5.68 -1.26 -4.80 116.55 123.32 1pku n ASP 121 Ca 0.23 -0.64 -0.04 0.00 -0.50 0.00 0.00 54.79 53.84 1pku n ASP 121 Cb 0.16 -0.10 -0.00 0.00 -1.14 0.00 0.00 41.12 40.04 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 -2.21 -0.13 0.11 -1.12 1.04 -1.26 -5.01 113.70 105.12 1pku s SER 122 Ca 0.39 -0.55 -0.12 0.00 0.48 0.00 0.00 55.95 56.14 1pku s SER 122 Cb 0.20 0.54 -0.13 0.00 0.10 0.00 0.00 66.02 66.73 1pku s SER 122 CO 0.38 -1.03 1.34 0.58 0.98 0.00 0.00 173.24 175.49 1pku h VAL 123 N 2.00 1.27 -0.67 5.02 2.07 -1.95 -2.16 116.25 121.84 1pku h VAL 123 Ca -0.25 -1.88 -0.08 0.00 0.82 0.00 0.00 66.70 65.31 1pku h VAL 123 Cb 1.23 1.84 -0.03 0.00 -1.52 0.00 0.00 31.29 32.82 1pku h VAL 123 CO 0.29 0.60 0.12 0.44 0.02 0.00 0.00 177.57 179.04 1pku h ASP 124 N 0.60 1.05 0.16 0.57 3.32 -1.98 -2.49 116.42 117.65 1pku h ASP 124 Ca -0.03 -0.25 -0.12 0.00 0.02 0.00 0.00 57.03 56.64 1pku h ASP 124 Cb 1.32 -0.28 -0.01 0.00 0.22 0.00 0.00 39.33 40.58 1pku h ASP 124 CO 0.15 1.04 -0.44 0.78 -1.72 0.00 0.00 179.24 179.05 1pku h ASN 125 N 1.03 0.37 -0.19 6.45 2.35 -1.96 -1.78 115.58 121.84 1pku h ASN 125 Ca 0.20 -0.17 -0.00 0.00 -0.55 0.00 0.00 56.30 55.78 1pku h ASN 125 Cb 0.43 -0.10 -0.01 0.00 0.05 0.00 0.00 38.32 38.68 1pku h ASN 125 CO 0.01 0.77 0.10 1.23 -1.65 0.00 0.00 177.43 177.89 1pku h GLY 126 N 1.20 0.29 1.42 2.83 0.00 -1.15 0.25 103.07 107.91 1pku h GLY 126 Ca 0.02 -0.13 -0.02 0.00 0.00 0.00 0.00 47.33 47.20 1pku h GLY 126 CO 0.07 0.13 0.25 0.50 0.00 0.00 0.00 176.54 177.49 1pku h LYS 127 N 0.20 0.75 -0.14 4.80 1.57 -1.29 -0.79 116.57 121.67 1pku h LYS 127 Ca 0.07 -0.09 -0.01 0.00 -1.87 0.00 0.00 60.65 58.74 1pku h LYS 127 Cb 0.08 -0.14 -0.01 0.00 0.08 0.00 0.00 32.23 32.24 1pku h LYS 127 CO -0.01 0.59 0.04 0.87 -0.57 0.00 0.00 179.45 180.37 1pku h LYS 128 N 0.75 0.22 -0.37 3.15 1.57 -0.46 -2.58 116.57 118.85 1pku h LYS 128 Ca 0.19 -0.05 -0.04 0.00 -1.87 0.00 0.00 60.65 58.88 1pku h LYS 128 Cb 0.09 -0.03 -0.01 0.00 0.08 0.00 0.00 32.23 32.36 1pku h LYS 128 CO -0.02 0.36 0.07 0.93 -0.57 0.00 0.00 179.45 180.22 1pku h GLU 129 N 0.03 0.60 -0.76 3.15 5.08 -0.16 -2.41 114.58 120.10 1pku h GLU 129 Ca 0.04 -0.15 0.07 0.00 -1.00 0.00 0.00 59.36 58.32 1pku h GLU 129 Cb 0.24 -0.07 -0.06 0.00 0.50 0.00 0.00 28.75 29.36 1pku h GLU 129 CO -0.00 0.65 0.44 0.82 -1.00 0.00 0.00 179.01 179.92 1pku h ILE 130 N 0.44 0.96 -0.57 3.13 2.04 -1.16 0.12 117.51 122.47 1pku h ILE 130 Ca 0.11 -0.27 -0.02 0.00 1.00 0.00 0.00 64.86 65.69 1pku h ILE 130 Cb 0.33 0.11 -0.03 0.00 -0.74 0.00 0.00 36.82 36.50 1pku h ILE 130 CO 0.00 0.14 0.29 0.00 0.00 0.00 0.00 178.15 178.59 1pku h ALA 131 N 1.40 0.73 0.15 1.87 0.00 -1.30 0.35 119.26 122.46 1pku h ALA 131 Ca 0.35 -0.11 -0.01 0.00 0.00 0.00 0.00 54.91 55.14 1pku h ALA 131 Cb 0.25 -0.23 0.00 0.00 0.00 0.00 0.00 17.79 17.81 1pku h ALA 131 CO -0.21 0.27 -0.07 1.25 0.00 0.00 0.00 179.25 180.50 1pku h LEU 132 N 0.77 -0.17 0.05 0.00 6.46 -0.75 -2.77 115.31 118.89 1pku h LEU 132 Ca 0.20 -0.22 -0.24 0.00 -0.12 0.00 0.00 57.88 57.50 1pku h LEU 132 Cb 0.08 0.04 -0.02 0.00 -0.73 0.00 0.00 40.66 40.04 1pku h LEU 132 CO -0.03 0.14 -1.12 -0.50 -0.62 0.00 0.00 178.44 176.31 1pku h TRP 133 N -0.49 0.19 -2.28 1.25 4.06 -0.82 -3.37 115.95 114.48 1pku h TRP 133 Ca -0.02 -0.14 -0.59 0.00 2.06 0.00 0.00 58.89 60.21 1pku h TRP 133 Cb 0.39 -0.01 -0.42 0.00 -1.00 0.00 0.00 29.16 28.12 1pku h TRP 133 CO 0.02 1.11 -0.66 1.19 -3.56 0.00 0.00 178.44 176.54 1pku n PHE 134 N -3.41 3.92 0.08 0.49 3.72 0.12 -4.83 117.46 117.56 1pku n PHE 134 Ca -0.04 -4.00 0.12 0.00 -0.05 0.00 0.00 57.45 53.48 1pku n PHE 134 Cb 0.98 -0.49 0.60 0.00 -0.94 0.00 0.00 39.48 39.63 1pku n PHE 134 CO 0.00 0.00 0.00 -1.00 -0.05 0.00 0.00 176.76 175.71 1pku h PRO 135 N 3.00 0.14 -7.02 -1.08 0.13 -1.62 -3.38 132.00 122.17 1pku h PRO 135 Ca 0.13 -0.01 -0.45 0.00 -0.87 0.00 0.00 66.00 64.81 1pku h PRO 135 Cb 0.52 -0.03 -0.02 0.00 0.13 0.00 0.00 31.00 31.60 1pku h PRO 135 CO 0.81 0.09 0.33 -1.83 -0.23 0.00 0.00 178.00 177.17 1pku s GLU 136 N -5.16 4.28 0.00 0.86 1.03 -1.26 -5.02 118.70 113.42 1pku s GLU 136 Ca -0.06 1.13 0.00 0.00 0.03 0.00 0.00 54.97 56.08 1pku s GLU 136 Cb 0.18 -2.28 0.00 0.00 -0.80 0.00 0.00 34.13 31.23 1pku s GLU 136 CO 0.71 0.02 0.00 0.41 -1.33 0.00 0.00 175.26 175.08 1pku n GLY 137 N -0.44 -2.35 3.57 -3.83 0.00 -1.26 -5.04 105.19 95.83 1pku n GLY 137 Ca 0.06 -0.78 -0.25 0.00 0.00 0.00 0.00 46.02 45.06 1pku n GLY 137 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 1pku s LEU 138 N 0.00 2.93 0.77 0.99 1.43 -1.26 -4.99 118.68 118.55 1pku s LEU 138 Ca 0.00 -0.73 -0.11 0.00 -1.03 0.00 0.00 54.13 52.26 1pku s LEU 138 Cb 0.00 -1.51 0.05 0.00 0.03 0.00 0.00 46.19 44.76 1pku s LEU 138 CO 0.00 0.05 1.09 0.00 0.23 0.00 0.00 176.35 177.72 1pku s ALA 139 N -2.13 2.26 -0.02 4.21 0.00 0.36 -5.01 121.76 121.44 1pku s ALA 139 Ca 0.28 0.27 0.02 0.00 0.00 0.00 0.00 51.96 52.53 1pku s ALA 139 Cb -0.07 -3.27 0.00 0.00 0.00 0.00 0.00 23.12 19.78 1pku s ALA 139 CO 0.17 -1.75 -0.06 -1.83 0.00 0.00 0.00 175.76 172.29 1pku s GLU 140 N -4.88 0.61 0.11 0.00 -1.05 -1.26 -4.75 118.70 107.49 1pku s GLU 140 Ca 0.61 -0.18 -0.26 0.00 -0.15 0.00 0.00 54.97 54.99 1pku s GLU 140 Cb -0.17 -0.61 0.08 0.00 -0.44 0.00 0.00 34.13 32.99 1pku s GLU 140 CO 0.56 0.07 1.08 1.67 0.95 0.00 0.00 175.26 179.58 1pku s TRP 141 N 0.21 -0.05 -0.27 4.83 1.48 -1.26 -5.15 118.94 118.73 1pku s TRP 141 Ca -0.02 -0.22 -0.03 0.00 -1.06 0.00 0.00 56.10 54.77 1pku s TRP 141 Cb -0.07 0.63 0.09 0.00 -1.16 0.00 0.00 33.47 32.96 1pku s TRP 141 CO -0.00 -0.69 0.09 1.03 -4.06 0.00 0.00 176.95 173.32 1pku s ARG 142 N -2.73 0.50 -0.19 3.25 1.81 -1.26 -5.11 118.95 115.22 1pku s ARG 142 Ca 0.16 -0.68 -0.38 0.00 -1.72 0.00 0.00 55.73 53.11 1pku s ARG 142 Cb -0.00 -1.76 -0.15 0.00 -0.45 0.00 0.00 34.95 32.59 1pku s ARG 142 CO 0.01 -0.89 1.73 0.45 -0.68 0.00 0.00 175.30 175.93 1pku n SER 143 N 5.05 2.59 0.24 0.23 2.88 -1.26 -4.78 113.62 118.57 1pku n SER 143 Ca -0.05 1.06 0.16 0.00 -1.33 0.00 0.00 58.87 58.70 1pku n SER 143 Cb 0.44 -1.21 0.86 0.00 -0.75 0.00 0.00 64.21 63.55 1pku n SER 143 CO 0.00 0.00 0.00 0.78 -1.23 0.00 0.00 175.04 174.59 1pku h ASN 144 N 7.38 0.00 -0.36 -3.46 4.21 -2.07 0.54 115.58 121.82 1pku h ASN 144 Ca -0.47 0.00 0.00 0.00 1.21 0.00 0.00 56.30 57.04 1pku h ASN 144 Cb 1.31 0.00 0.00 0.00 -1.12 0.00 0.00 38.32 38.51 1pku h ASN 144 CO 0.94 0.00 0.00 0.18 -1.29 0.00 0.00 177.43 177.26 1pku n LEU 145 N -2.62 2.08 -0.07 1.61 4.77 -1.26 -4.45 117.00 117.05 1pku n LEU 145 Ca -0.02 -1.01 -0.08 0.00 -0.03 0.00 0.00 56.01 54.86 1pku n LEU 145 Cb 0.07 -0.24 -0.01 0.00 -2.33 0.00 0.00 43.42 40.91 1pku n LEU 145 CO 0.14 0.51 0.94 -0.74 -1.33 0.00 0.00 177.39 176.90 1pku h HIS 146 N 2.35 0.21 0.00 -1.77 2.76 -0.25 -2.13 115.15 116.32 1pku h HIS 146 Ca 0.00 0.01 0.00 0.00 -2.20 0.00 0.00 60.37 58.18 1pku h HIS 146 Cb 0.53 -0.05 0.00 0.00 1.55 0.00 0.00 27.41 29.44 1pku h HIS 146 CO 0.24 0.11 0.00 -0.35 -1.30 0.00 0.00 177.93 176.63 1pku n PRO 147 N -5.00 0.14 -0.00 5.26 -0.04 -1.26 -1.07 135.00 133.02 1pku n PRO 147 Ca -0.01 0.16 0.06 0.00 -0.04 0.00 0.00 63.50 63.67 1pku n PRO 147 Cb 0.08 -1.50 0.05 0.00 -0.04 0.00 0.00 33.50 32.09 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 -1.21 0.01 -0.05 0.54 7.02 -0.82 -4.45 117.44 118.49 1pku n TRP 148 Ca 0.04 -0.01 -0.05 0.00 -1.02 0.00 0.00 57.50 56.46 1pku n TRP 148 Cb 0.05 -0.00 -0.08 0.00 -2.42 0.00 0.00 31.31 28.86 1pku n TRP 148 CO 0.00 0.00 0.00 -0.89 -2.02 0.00 0.00 177.69 174.78 1pku n ILE 149 N 0.67 0.70 -4.48 -0.99 5.41 -0.23 -5.06 119.36 115.38 1pku n ILE 149 Ca 0.07 -0.45 -0.23 0.00 1.00 0.00 0.00 62.75 63.14 1pku n ILE 149 Cb 0.30 -0.68 -0.10 0.00 -0.71 0.00 0.00 39.64 38.45 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 -2.28 2.12 0.00 1.39 1.51 -0.60 -5.12 117.35 114.38 1pku s TYR 150 Ca -0.05 -0.69 0.00 0.00 -1.01 0.00 0.00 57.07 55.32 1pku s TYR 150 Cb 0.03 -1.28 0.00 0.00 -0.11 0.00 0.00 41.96 40.61 1pku s TYR 150 CO 0.44 0.33 0.00 0.39 -1.11 0.00 0.00 175.55 175.60