#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pku s VAL 19 N 0.00 2.09 -0.07 2.28 1.01 -0.70 -4.93 120.40 120.07 2pku s VAL 19 Ca 0.00 -1.32 -0.30 0.00 0.00 0.00 0.00 61.98 60.37 2pku s VAL 19 Cb 0.00 -2.07 -0.05 0.00 0.00 0.00 0.00 36.38 34.26 2pku s VAL 19 CO 0.00 0.21 1.57 -2.16 0.00 0.00 0.00 175.10 174.73 2pku s PRO 20 N 1.20 4.19 -0.06 2.72 0.04 -1.26 -1.62 135.00 140.21 2pku s PRO 20 Ca -0.03 2.09 -0.10 0.00 0.04 0.00 0.00 61.00 63.00 2pku s PRO 20 Cb -0.17 -3.92 0.02 0.00 0.04 0.00 0.00 34.50 30.47 2pku s PRO 20 CO -0.08 -0.81 0.25 0.20 0.04 0.00 0.00 177.00 176.60 2pku s GLY 21 N 3.02 -0.14 -0.03 0.56 0.00 -0.09 -5.00 107.32 105.65 2pku s GLY 21 Ca 0.70 0.46 0.02 0.00 0.00 0.00 0.00 44.72 45.90 2pku s GLY 21 CO 0.27 0.33 -0.08 -1.59 0.00 0.00 0.00 173.10 172.03 2pku s LYS 22 N -0.53 0.97 -0.02 2.90 -2.85 -1.26 0.87 119.74 119.83 2pku s LYS 22 Ca -0.06 -0.25 0.07 0.00 -1.00 0.00 0.00 55.97 54.73 2pku s LYS 22 Cb -0.04 -0.91 -0.02 0.00 -2.06 0.00 0.00 37.83 34.81 2pku s LYS 22 CO 0.02 0.05 -0.22 0.54 0.10 0.00 0.00 175.35 175.83 2pku s VAL 23 N 0.44 1.74 -0.86 1.79 0.11 -0.85 -4.93 120.40 117.84 2pku s VAL 23 Ca -0.07 -0.94 -0.16 0.00 -2.93 0.00 0.00 61.98 57.88 2pku s VAL 23 Cb -0.11 -1.45 0.18 0.00 -1.53 0.00 0.00 36.38 33.47 2pku s VAL 23 CO 0.01 0.49 0.92 -0.89 -3.33 0.00 0.00 175.10 172.30 2pku s THR 24 N -0.51 5.21 -0.13 5.04 2.01 -1.26 -0.91 115.64 125.08 2pku s THR 24 Ca 0.08 -2.03 -0.11 0.00 0.31 0.00 0.00 61.69 59.94 2pku s THR 24 Cb -0.09 -4.60 -0.05 0.00 0.01 0.00 0.00 72.50 67.78 2pku s THR 24 CO -0.01 -1.24 0.23 -0.76 -0.69 0.00 0.00 174.62 172.16 2pku s LEU 25 N 1.33 4.31 0.28 4.42 1.43 0.18 -4.81 118.68 125.83 2pku s LEU 25 Ca 0.24 0.51 -0.20 0.00 -1.03 0.00 0.00 54.13 53.64 2pku s LEU 25 Cb -0.08 -2.26 -0.09 0.00 0.03 0.00 0.00 46.19 43.79 2pku s LEU 25 CO -0.09 0.24 0.79 -1.10 0.23 0.00 0.00 176.35 176.42 2pku s GLN 26 N -0.21 4.28 0.77 1.70 -0.21 -1.26 0.10 119.66 124.83 2pku s GLN 26 Ca 0.15 0.95 -0.13 0.00 0.02 0.00 0.00 55.36 56.36 2pku s GLN 26 Cb -0.13 -2.74 0.06 0.00 1.00 0.00 0.00 33.01 31.21 2pku s GLN 26 CO 0.04 0.30 1.14 0.15 -2.12 0.00 0.00 175.29 174.80 2pku s LYS 27 N -2.25 2.02 0.00 2.91 -0.14 -0.40 -4.81 119.74 117.07 2pku s LYS 27 Ca 0.48 1.47 0.00 0.00 -1.36 0.00 0.00 55.97 56.56 2pku s LYS 27 Cb -0.15 -1.85 0.00 0.00 -1.68 0.00 0.00 37.83 34.15 2pku s LYS 27 CO 0.20 -1.87 0.00 -3.47 -0.76 0.00 0.00 175.35 169.46 2pku n ASP 28 N -3.26 0.00 0.17 2.83 2.03 -1.26 -4.91 116.55 112.15 2pku n ASP 28 Ca 0.11 -0.91 0.02 0.00 0.52 0.00 0.00 54.79 54.53 2pku n ASP 28 Cb 0.52 0.00 0.31 0.00 -0.72 0.00 0.00 41.12 41.23 2pku n ASP 28 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2pku h ALA 29 N -0.96 1.23 -0.94 -1.67 0.00 -1.97 -2.80 119.26 112.16 2pku h ALA 29 Ca 0.00 -0.40 -0.48 0.00 0.00 0.00 0.00 54.91 54.03 2pku h ALA 29 Cb 0.00 -0.07 -0.29 0.00 0.00 0.00 0.00 17.79 17.43 2pku h ALA 29 CO 0.00 0.55 0.61 0.00 0.00 0.00 0.00 179.25 180.41 2pku n GLN 30 N -3.95 2.26 -4.21 0.00 10.64 -1.26 -4.91 117.38 115.95 2pku n GLN 30 Ca -0.02 -2.87 -0.32 0.00 -1.83 0.00 0.00 57.00 51.97 2pku n GLN 30 Cb 0.47 -2.13 -0.05 0.00 -0.86 0.00 0.00 30.24 27.67 2pku n GLN 30 CO 0.00 0.00 0.00 0.27 -1.83 0.00 0.00 177.06 175.50 2pku n ASN 31 N -1.02 -0.86 -3.40 2.61 6.94 -1.05 -4.93 115.26 113.54 2pku n ASN 31 Ca 0.56 -1.12 -0.14 0.00 -0.02 0.00 0.00 54.58 53.86 2pku n ASN 31 Cb 1.61 -2.34 -0.10 0.00 -2.36 0.00 0.00 39.78 36.59 2pku n ASN 31 CO 0.00 0.00 0.00 -0.76 -1.03 0.00 0.00 177.26 175.47 2pku s LEU 32 N -7.21 -0.39 0.55 -4.53 1.43 -1.26 -4.72 118.68 102.55 2pku s LEU 32 Ca 0.30 -0.24 0.24 0.00 -1.03 0.00 0.00 54.13 53.41 2pku s LEU 32 Cb -0.17 0.74 1.44 0.00 0.03 0.00 0.00 46.19 48.23 2pku s LEU 32 CO 0.95 -0.34 2.05 0.16 0.23 0.00 0.00 176.35 179.40 2pku h ILE 33 N 6.24 0.71 -2.02 -0.59 3.07 -1.91 -3.36 117.51 119.64 2pku h ILE 33 Ca -0.16 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.25 2pku h ILE 33 Cb 1.13 0.80 0.00 0.00 -0.27 0.00 0.00 36.82 38.48 2pku h ILE 33 CO 0.29 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 178.00 2pku n GLY 34 N -1.56 -0.23 3.64 0.16 0.00 -1.26 -2.78 105.19 103.15 2pku n GLY 34 Ca 0.05 -0.29 -0.06 0.00 0.00 0.00 0.00 46.02 45.73 2pku n GLY 34 CO 0.00 0.00 0.00 -0.26 0.00 0.00 0.00 173.32 173.06 2pku s ILE 35 N -0.68 0.00 0.29 -0.61 -4.36 -1.26 -4.05 121.20 110.54 2pku s ILE 35 Ca 0.00 0.00 -0.03 0.00 -0.26 0.00 0.00 60.65 60.36 2pku s ILE 35 Cb 0.00 -1.00 -0.05 0.00 1.25 0.00 0.00 42.46 42.66 2pku s ILE 35 CO 0.00 0.00 0.54 -0.94 0.24 0.00 0.00 174.94 174.78 2pku s SER 36 N 1.41 6.40 0.37 4.36 1.04 -0.53 -5.02 113.70 121.72 2pku s SER 36 Ca -0.09 0.62 0.07 0.00 0.48 0.00 0.00 55.95 57.04 2pku s SER 36 Cb -0.05 -2.11 -0.03 0.00 0.10 0.00 0.00 66.02 63.94 2pku s SER 36 CO -0.16 -0.21 0.25 0.27 0.98 0.00 0.00 173.24 174.37 2pku s ILE 37 N -2.12 0.13 -0.30 -1.02 -4.36 -1.26 -1.51 121.20 110.76 2pku s ILE 37 Ca 0.42 -2.00 -0.12 0.00 -0.26 0.00 0.00 60.65 58.69 2pku s ILE 37 Cb -0.10 -2.43 0.13 0.00 1.25 0.00 0.00 42.46 41.30 2pku s ILE 37 CO 0.32 0.00 0.74 -0.83 0.24 0.00 0.00 174.94 175.41 2pku s GLY 38 N -3.46 -0.57 0.09 6.27 0.00 0.93 -4.62 107.32 105.96 2pku s GLY 38 Ca 0.36 2.54 -0.27 0.00 0.00 0.00 0.00 44.72 47.35 2pku s GLY 38 CO 0.25 2.94 1.09 -0.32 0.00 0.00 0.00 173.10 177.05 2pku s GLY 39 N 2.47 -0.30 0.00 0.20 0.00 -1.26 -2.03 107.32 106.40 2pku s GLY 39 Ca -0.06 0.33 0.00 0.00 0.00 0.00 0.00 44.72 44.99 2pku s GLY 39 CO -0.19 0.06 0.00 0.61 0.00 0.00 0.00 173.10 173.59 2pku n GLY 40 N -0.48 5.28 3.56 0.20 0.00 0.20 -4.52 105.19 109.44 2pku n GLY 40 Ca -0.07 -1.28 -0.12 0.00 0.00 0.00 0.00 46.02 44.55 2pku n GLY 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pku s ALA 41 N -2.00 -1.89 -1.91 4.61 0.00 -1.24 -4.26 121.76 115.05 2pku s ALA 41 Ca 0.00 1.53 0.00 0.00 0.00 0.00 0.00 51.96 53.49 2pku s ALA 41 Cb 0.00 -0.56 0.00 0.00 0.00 0.00 0.00 23.12 22.56 2pku s ALA 41 CO 0.00 -0.32 0.00 0.94 0.00 0.00 0.00 175.76 176.38 2pku n GLN 42 N 0.80 -1.60 0.00 0.00 7.27 -1.26 -4.16 117.38 118.43 2pku n GLN 42 Ca -0.12 1.07 0.00 0.00 0.07 0.00 0.00 57.00 58.02 2pku n GLN 42 Cb 0.58 -5.60 0.00 0.00 2.41 0.00 0.00 30.24 27.63 2pku n GLN 42 CO 0.00 0.00 0.00 0.98 0.07 0.00 0.00 177.06 178.11 2pku n TYR 43 N -3.18 0.00 -3.05 3.69 9.36 -1.26 -5.02 117.16 117.70 2pku n TYR 43 Ca -0.22 0.00 -0.24 0.00 3.32 0.00 0.00 57.90 60.76 2pku n TYR 43 Cb 0.67 0.00 -0.04 0.00 -0.63 0.00 0.00 39.34 39.34 2pku n TYR 43 CO 0.00 0.00 0.00 0.00 0.22 0.00 0.00 176.86 177.08 2pku n PRO 45 N 0.02 0.17 -2.37 0.00 -0.04 -1.26 0.63 135.00 132.14 2pku n PRO 45 Ca 0.29 0.14 -0.40 0.00 -0.04 0.00 0.00 63.50 63.49 2pku n PRO 45 Cb 0.49 -1.50 -0.03 0.00 -0.04 0.00 0.00 33.50 32.42 2pku n PRO 45 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 2pku s LEU 47 N 6.82 4.48 0.23 0.00 2.01 -1.26 -4.62 118.68 126.34 2pku s LEU 47 Ca 0.47 1.55 0.00 0.00 0.01 0.00 0.00 54.13 56.17 2pku s LEU 47 Cb -0.10 -3.32 -0.05 0.00 0.01 0.00 0.00 46.19 42.74 2pku s LEU 47 CO 0.18 0.02 0.10 -0.72 1.01 0.00 0.00 176.35 176.95 2pku s TYR 48 N -0.19 1.37 0.09 0.29 -0.85 -0.86 -3.56 117.35 113.64 2pku s TYR 48 Ca 0.40 -1.25 -0.13 0.00 -0.52 0.00 0.00 57.07 55.56 2pku s TYR 48 Cb -0.21 -0.75 -0.06 0.00 0.38 0.00 0.00 41.96 41.31 2pku s TYR 48 CO 0.25 -0.45 0.48 0.42 -1.52 0.00 0.00 175.55 174.73 2pku s ILE 49 N -3.91 4.95 -0.21 -3.49 1.01 -1.10 -0.05 121.20 118.40 2pku s ILE 49 Ca 0.37 0.74 -0.17 0.00 0.00 0.00 0.00 60.65 61.59 2pku s ILE 49 Cb 0.07 -3.71 -0.08 0.00 0.01 0.00 0.00 42.46 38.75 2pku s ILE 49 CO 0.12 0.34 -0.35 0.52 0.00 0.00 0.00 174.94 175.57 2pku n VAL 50 N 1.07 1.51 -3.85 2.92 0.31 -0.57 -4.05 118.33 115.67 2pku n VAL 50 Ca -0.08 -0.03 -0.06 0.00 -0.01 0.00 0.00 64.34 64.16 2pku n VAL 50 Cb 0.52 -2.20 0.02 0.00 -0.91 0.00 0.00 33.84 31.28 2pku n VAL 50 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pku s GLN 51 N -2.77 1.81 0.32 5.55 -2.07 -1.26 -4.09 119.66 117.15 2pku s GLN 51 Ca -0.32 -1.18 0.09 0.00 -1.82 0.00 0.00 55.36 52.14 2pku s GLN 51 Cb 0.08 0.50 -0.06 0.00 -1.09 0.00 0.00 33.01 32.43 2pku s GLN 51 CO 0.45 -0.85 -0.10 0.08 -1.32 0.00 0.00 175.29 173.55 2pku s VAL 52 N -2.12 2.13 0.16 3.63 1.01 -1.26 -1.46 120.40 122.49 2pku s VAL 52 Ca 0.19 -2.21 0.07 0.00 0.00 0.00 0.00 61.98 60.03 2pku s VAL 52 Cb -0.04 -2.55 -0.04 0.00 0.00 0.00 0.00 36.38 33.75 2pku s VAL 52 CO 0.09 -0.26 -0.00 -0.36 0.00 0.00 0.00 175.10 174.57 2pku s PHE 53 N -2.69 2.85 0.58 5.22 0.08 -1.26 -4.99 117.98 117.77 2pku s PHE 53 Ca 0.31 -0.13 -0.17 0.00 0.12 0.00 0.00 56.93 57.06 2pku s PHE 53 Cb 0.02 -1.39 -0.04 0.00 -0.57 0.00 0.00 43.02 41.03 2pku s PHE 53 CO 0.15 0.51 1.08 0.34 -0.10 0.00 0.00 175.22 177.20 2pku s ASP 54 N -2.87 5.71 -1.59 1.36 2.15 -1.26 -3.39 116.67 116.79 2pku s ASP 54 Ca 0.27 1.95 0.00 0.00 0.43 0.00 0.00 52.55 55.20 2pku s ASP 54 Cb -0.10 -2.55 0.00 0.00 -0.30 0.00 0.00 42.92 39.97 2pku s ASP 54 CO 0.18 -1.22 0.00 0.59 -0.17 0.00 0.00 175.17 174.56 2pku n ASN 55 N -1.79 -4.94 -4.63 -0.34 3.02 -1.26 -5.00 115.26 100.31 2pku n ASN 55 Ca 0.10 0.20 -0.31 0.00 -0.03 0.00 0.00 54.58 54.54 2pku n ASN 55 Cb 0.52 -3.97 -0.09 0.00 -0.61 0.00 0.00 39.78 35.63 2pku n ASN 55 CO 0.00 0.00 0.00 0.42 -2.62 0.00 0.00 177.26 175.06 2pku s THR 56 N -2.72 3.78 0.50 3.41 -4.23 -1.22 -4.99 115.64 110.17 2pku s THR 56 Ca 0.00 -0.91 0.18 0.00 -1.18 0.00 0.00 61.69 59.78 2pku s THR 56 Cb 0.00 -2.72 0.32 0.00 1.34 0.00 0.00 72.50 71.44 2pku s THR 56 CO 0.00 0.25 2.06 1.55 -0.54 0.00 0.00 174.62 177.94 2pku h PRO 57 N 3.98 0.10 -0.03 3.99 0.13 -1.85 0.24 132.00 138.56 2pku h PRO 57 Ca -0.48 -0.01 -0.14 0.00 -0.87 0.00 0.00 66.00 64.50 2pku h PRO 57 Cb 1.17 -0.02 -0.01 0.00 0.13 0.00 0.00 31.00 32.26 2pku h PRO 57 CO 0.56 0.07 -0.61 0.00 -0.23 0.00 0.00 178.00 177.78 2pku h ALA 58 N 1.84 0.91 0.00 -0.56 0.00 -1.76 -1.83 119.26 117.86 2pku h ALA 58 Ca 0.14 -0.55 -0.10 0.00 0.00 0.00 0.00 54.91 54.40 2pku h ALA 58 Cb 0.42 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 18.11 2pku h ALA 58 CO -0.02 0.75 -0.58 0.00 0.00 0.00 0.00 179.25 179.40 2pku h ALA 59 N 1.28 0.12 -0.75 0.00 0.00 -1.36 -3.06 119.26 115.49 2pku h ALA 59 Ca -0.01 -0.77 0.06 0.00 0.00 0.00 0.00 54.91 54.19 2pku h ALA 59 Cb 1.10 0.36 -0.05 0.00 0.00 0.00 0.00 17.79 19.21 2pku h ALA 59 CO 0.09 0.34 0.49 -0.07 0.00 0.00 0.00 179.25 180.10 2pku h LEU 60 N -1.00 0.72 -0.30 0.00 3.38 -0.69 -2.06 115.31 115.36 2pku h LEU 60 Ca -0.15 0.00 -0.14 0.00 0.09 0.00 0.00 57.88 57.68 2pku h LEU 60 Cb 1.02 -0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.62 2pku h LEU 60 CO -0.09 0.47 -0.36 0.44 0.09 0.00 0.00 178.44 178.99 2pku h ASP 61 N 0.82 0.83 -3.49 -0.43 5.19 -1.48 -3.49 116.42 114.38 2pku h ASP 61 Ca 0.32 -0.49 0.00 0.00 -0.62 0.00 0.00 57.03 56.24 2pku h ASP 61 Cb 0.22 -0.24 0.00 0.00 0.18 0.00 0.00 39.33 39.49 2pku h ASP 61 CO -0.11 1.16 -0.01 0.61 -3.12 0.00 0.00 179.24 177.77 2pku n GLY 62 N 0.22 -0.51 2.07 2.75 0.00 -0.78 -5.03 105.19 103.91 2pku n GLY 62 Ca -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 46.02 45.93 2pku n GLY 62 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 173.32 175.73 2pku n THR 63 N -1.12 0.00 -3.57 2.61 -1.04 -1.25 -5.10 114.28 104.81 2pku n THR 63 Ca 0.00 0.00 -0.37 0.00 -2.04 0.00 0.00 64.05 61.64 2pku n THR 63 Cb 0.48 -0.20 -0.07 0.00 -1.82 0.00 0.00 70.33 68.72 2pku n THR 63 CO 0.00 0.00 0.00 0.68 -0.64 0.00 0.00 175.07 175.11 2pku s VAL 64 N -1.67 5.29 0.00 12.58 -7.23 -1.26 -5.04 120.40 123.07 2pku s VAL 64 Ca 0.00 0.56 0.00 0.00 -1.81 0.00 0.00 61.98 60.73 2pku s VAL 64 Cb 0.00 -3.62 0.00 0.00 0.56 0.00 0.00 36.38 33.32 2pku s VAL 64 CO 0.00 0.45 0.00 0.00 -0.31 0.00 0.00 175.10 175.24 2pku n ALA 65 N 3.11 0.00 -1.69 1.32 0.00 -1.26 -4.66 120.51 117.33 2pku n ALA 65 Ca -0.13 0.00 -0.40 0.00 0.00 0.00 0.00 53.44 52.91 2pku n ALA 65 Cb 0.52 0.00 0.03 0.00 0.00 0.00 0.00 19.45 20.00 2pku n ALA 65 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 2pku n ALA 66 N -3.00 1.03 0.00 0.00 0.00 -1.26 -2.51 120.51 114.77 2pku n ALA 66 Ca 0.00 0.16 0.00 0.00 0.00 0.00 0.00 53.44 53.60 2pku n ALA 66 Cb 0.00 -2.24 0.00 0.00 0.00 0.00 0.00 19.45 17.21 2pku n ALA 66 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pku n GLY 67 N 0.93 2.86 3.68 0.00 0.00 -1.26 -5.01 105.19 106.41 2pku n GLY 67 Ca 0.10 -0.20 -0.40 0.00 0.00 0.00 0.00 46.02 45.52 2pku n GLY 67 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2pku s ASP 68 N 0.59 6.82 -0.24 1.61 1.11 -1.05 -3.53 116.67 121.98 2pku s ASP 68 Ca 0.00 0.99 -0.19 0.00 0.18 0.00 0.00 52.55 53.53 2pku s ASP 68 Cb 0.00 -2.38 -0.03 0.00 1.07 0.00 0.00 42.92 41.59 2pku s ASP 68 CO 0.00 -0.22 0.55 -0.70 1.18 0.00 0.00 175.17 175.98 2pku s GLU 69 N 1.49 4.11 0.30 8.23 2.12 -0.03 -2.70 118.70 132.20 2pku s GLU 69 Ca 0.33 0.40 -0.28 0.00 0.36 0.00 0.00 54.97 55.78 2pku s GLU 69 Cb -0.16 -3.63 -0.09 0.00 0.26 0.00 0.00 34.13 30.50 2pku s GLU 69 CO 0.13 -0.32 1.02 -1.50 -0.54 0.00 0.00 175.26 174.05 2pku s ILE 70 N 2.21 3.80 0.00 -3.70 2.07 -1.23 0.99 121.20 125.34 2pku s ILE 70 Ca 0.23 1.69 0.11 0.00 -1.41 0.00 0.00 60.65 61.27 2pku s ILE 70 Cb -0.16 -4.03 0.19 0.00 0.13 0.00 0.00 42.46 38.60 2pku s ILE 70 CO 0.09 0.31 1.05 1.07 -1.91 0.00 0.00 174.94 175.55 2pku n THR 71 N 0.97 0.00 0.00 4.00 5.66 0.16 -4.59 114.28 120.47 2pku n THR 71 Ca 0.00 -0.44 0.00 0.00 -3.05 0.00 0.00 64.05 60.57 2pku n THR 71 Cb 0.47 0.69 0.00 0.00 -1.55 0.00 0.00 70.33 69.94 2pku n THR 71 CO 0.00 0.00 0.00 0.61 -3.05 0.00 0.00 175.07 172.63 2pku n GLY 72 N 0.22 1.32 3.18 1.09 0.00 -1.21 -4.15 105.19 105.64 2pku n GLY 72 Ca -0.10 -0.53 -0.07 0.00 0.00 0.00 0.00 46.02 45.32 2pku n GLY 72 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2pku s VAL 73 N -2.00 -0.71 -1.67 1.61 1.01 -0.54 -1.49 120.40 116.61 2pku s VAL 73 Ca 0.00 0.06 0.00 0.00 0.00 0.00 0.00 61.98 62.04 2pku s VAL 73 Cb 0.00 -0.78 0.00 0.00 0.00 0.00 0.00 36.38 35.60 2pku s VAL 73 CO 0.00 -0.01 0.00 0.59 0.00 0.00 0.00 175.10 175.68 2pku n ASN 74 N 5.39 -5.26 0.00 3.32 3.02 0.21 -0.99 115.26 120.95 2pku n ASN 74 Ca -0.06 0.14 0.00 0.00 -0.03 0.00 0.00 54.58 54.62 2pku n ASN 74 Cb 0.50 -4.47 0.00 0.00 -0.61 0.00 0.00 39.78 35.20 2pku n ASN 74 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2pku n GLY 75 N -0.82 3.08 3.72 7.41 0.00 -1.26 -4.98 105.19 112.33 2pku n GLY 75 Ca -0.21 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.51 2pku n GLY 75 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2pku s ARG 76 N -0.17 1.19 -0.11 1.61 0.52 -0.16 -5.04 118.95 116.78 2pku s ARG 76 Ca 0.00 0.78 -0.04 0.00 -0.52 0.00 0.00 55.73 55.95 2pku s ARG 76 Cb 0.00 -1.80 -0.04 0.00 0.52 0.00 0.00 34.95 33.63 2pku s ARG 76 CO 0.00 -2.28 0.03 -1.12 0.02 0.00 0.00 175.30 171.96 2pku s SER 77 N -3.44 5.47 -0.01 0.23 0.01 -1.26 -1.47 113.70 113.23 2pku s SER 77 Ca 0.64 0.17 0.07 0.00 1.31 0.00 0.00 55.95 58.13 2pku s SER 77 Cb -0.18 -1.69 -0.10 0.00 0.21 0.00 0.00 66.02 64.26 2pku s SER 77 CO 0.57 0.33 0.20 2.30 0.41 0.00 0.00 173.24 177.05 2pku n ILE 78 N 2.48 0.00 -1.62 1.44 -6.64 -1.26 -4.85 119.36 108.91 2pku n ILE 78 Ca -0.18 -0.21 -0.15 0.00 -1.77 0.00 0.00 62.75 60.44 2pku n ILE 78 Cb 0.53 0.51 -0.10 0.00 -1.44 0.00 0.00 39.64 39.15 2pku n ILE 78 CO 0.00 0.00 0.00 -0.54 -1.77 0.00 0.00 176.55 174.24 2pku s LYS 79 N -2.29 1.39 0.00 6.28 1.02 -1.26 -1.10 119.74 123.78 2pku s LYS 79 Ca -0.01 -0.13 0.00 0.00 0.02 0.00 0.00 55.97 55.85 2pku s LYS 79 Cb 0.05 -4.92 0.00 0.00 -0.52 0.00 0.00 37.83 32.44 2pku s LYS 79 CO 0.30 -5.05 0.00 0.41 -0.92 0.00 0.00 175.35 170.09 2pku n GLY 80 N 6.39 1.07 3.66 -3.33 0.00 -1.21 -5.03 105.19 106.74 2pku n GLY 80 Ca 0.43 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 46.16 2pku n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pku s LYS 81 N 0.00 -0.44 0.45 1.61 1.02 -0.26 -4.93 119.74 117.19 2pku s LYS 81 Ca 0.00 0.08 0.04 0.00 0.02 0.00 0.00 55.97 56.10 2pku s LYS 81 Cb 0.00 -1.67 0.01 0.00 -0.52 0.00 0.00 37.83 35.64 2pku s LYS 81 CO 0.00 -3.22 0.63 0.99 -0.92 0.00 0.00 175.35 172.83 2pku s THR 82 N -3.10 3.45 0.11 2.17 2.01 -1.26 -4.88 115.64 114.14 2pku s THR 82 Ca 0.69 -0.76 -0.24 0.00 0.31 0.00 0.00 61.69 61.69 2pku s THR 82 Cb -0.12 -3.24 -0.09 0.00 0.01 0.00 0.00 72.50 69.07 2pku s THR 82 CO 0.56 -0.13 1.68 0.11 -0.69 0.00 0.00 174.62 176.14 2pku h LYS 83 N 0.47 -0.26 -0.24 4.92 1.57 -1.79 0.16 116.57 121.39 2pku h LYS 83 Ca -0.44 0.02 -0.03 0.00 -1.87 0.00 0.00 60.65 58.34 2pku h LYS 83 Cb 1.27 0.06 -0.01 0.00 0.08 0.00 0.00 32.23 33.63 2pku h LYS 83 CO 0.52 -0.17 0.04 -0.24 -0.57 0.00 0.00 179.45 179.03 2pku h VAL 84 N -0.27 1.13 -0.03 0.50 3.04 -1.95 -0.75 116.25 117.92 2pku h VAL 84 Ca 0.04 -0.48 -0.01 0.00 -1.01 0.00 0.00 66.70 65.24 2pku h VAL 84 Cb 0.31 0.91 -0.00 0.00 -2.01 0.00 0.00 31.29 30.50 2pku h VAL 84 CO -0.11 0.17 -0.01 -0.33 -1.01 0.00 0.00 177.57 176.28 2pku h GLU 85 N 0.34 0.05 -0.48 4.17 4.39 -1.76 -2.08 114.58 119.22 2pku h GLU 85 Ca 0.08 -0.02 -0.05 0.00 0.34 0.00 0.00 59.36 59.72 2pku h GLU 85 Cb 0.17 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.80 2pku h GLU 85 CO -0.00 0.39 0.12 0.28 -1.16 0.00 0.00 179.01 178.64 2pku h VAL 86 N -0.29 1.24 -0.01 3.13 2.07 -0.74 -1.27 116.25 120.38 2pku h VAL 86 Ca 0.01 -0.82 0.02 0.00 0.82 0.00 0.00 66.70 66.73 2pku h VAL 86 Cb 0.37 0.86 -0.03 0.00 -1.52 0.00 0.00 31.29 30.98 2pku h VAL 86 CO 0.00 0.30 -0.11 0.00 0.02 0.00 0.00 177.57 177.77 2pku h ALA 87 N 0.99 -0.12 -0.03 1.67 0.00 -1.15 -1.83 119.26 118.80 2pku h ALA 87 Ca 0.15 0.01 -0.05 0.00 0.00 0.00 0.00 54.91 55.02 2pku h ALA 87 Cb 0.32 0.21 -0.01 0.00 0.00 0.00 0.00 17.79 18.31 2pku h ALA 87 CO 0.00 -0.60 -0.23 0.87 0.00 0.00 0.00 179.25 179.29 2pku h LYS 88 N -0.19 0.05 0.07 0.00 1.57 -1.32 -2.34 116.57 114.41 2pku h LYS 88 Ca 0.05 -0.01 -0.00 0.00 -1.87 0.00 0.00 60.65 58.81 2pku h LYS 88 Cb 0.25 -0.01 -0.00 0.00 0.08 0.00 0.00 32.23 32.55 2pku h LYS 88 CO -0.13 0.27 -0.04 1.98 -0.57 0.00 0.00 179.45 180.97 2pku h MET 89 N 0.04 -0.10 -0.21 3.15 4.05 -0.41 -0.09 114.93 121.36 2pku h MET 89 Ca 0.01 0.01 -0.03 0.00 -0.28 0.00 0.00 59.70 59.40 2pku h MET 89 Cb 0.43 0.02 -0.01 0.00 -0.80 0.00 0.00 31.60 31.24 2pku h MET 89 CO 0.03 -0.06 -0.00 0.82 0.23 0.00 0.00 176.91 177.92 2pku h ILE 90 N -0.10 1.26 -0.19 1.77 1.08 -1.25 -2.26 117.51 117.82 2pku h ILE 90 Ca -0.01 -0.89 0.05 0.00 -0.39 0.00 0.00 64.86 63.62 2pku h ILE 90 Cb 0.08 1.43 -0.01 0.00 -3.07 0.00 0.00 36.82 35.25 2pku h ILE 90 CO 0.01 0.27 0.14 1.56 -0.69 0.00 0.00 178.15 179.44 2pku h GLN 91 N 0.13 0.03 -0.07 2.37 4.20 -1.33 -2.15 115.11 118.31 2pku h GLN 91 Ca 0.06 -0.00 -0.10 0.00 0.06 0.00 0.00 58.65 58.67 2pku h GLN 91 Cb 0.41 -0.01 0.01 0.00 0.30 0.00 0.00 27.48 28.19 2pku h GLN 91 CO 0.01 0.02 -0.36 0.93 -0.67 0.00 0.00 178.83 178.76 2pku h GLU 92 N 0.03 0.36 -6.97 1.46 4.39 -0.74 -3.45 114.58 109.66 2pku h GLU 92 Ca 0.09 -0.30 -0.55 0.00 0.34 0.00 0.00 59.36 58.94 2pku h GLU 92 Cb 0.32 0.06 0.12 0.00 -0.10 0.00 0.00 28.75 29.15 2pku h GLU 92 CO -0.00 0.94 0.70 0.28 -1.16 0.00 0.00 179.01 179.76 2pku n VAL 93 N -4.39 2.69 -4.52 3.13 0.31 -0.81 -5.02 118.33 109.72 2pku n VAL 93 Ca -0.08 -0.50 -0.21 0.00 -0.01 0.00 0.00 64.34 63.54 2pku n VAL 93 Cb 0.53 -1.84 -0.15 0.00 -0.91 0.00 0.00 33.84 31.47 2pku n VAL 93 CO 0.00 0.00 0.00 -1.59 -1.32 0.00 0.00 176.83 173.92 2pku s LYS 94 N -2.39 0.99 0.87 5.55 0.00 -1.26 -4.96 119.74 118.54 2pku s LYS 94 Ca 0.60 -0.50 0.00 0.00 0.00 0.00 0.00 55.97 56.07 2pku s LYS 94 Cb -0.46 -0.97 0.00 0.00 0.00 0.00 0.00 37.83 36.41 2pku s LYS 94 CO 0.58 0.26 0.00 0.41 0.00 0.00 0.00 175.35 176.60 2pku n GLY 95 N 2.61 0.47 3.55 0.59 0.00 -1.26 -4.81 105.19 106.35 2pku n GLY 95 Ca -0.15 -1.54 -0.34 0.00 0.00 0.00 0.00 46.02 43.99 2pku n GLY 95 CO 0.00 0.00 0.00 -1.83 0.00 0.00 0.00 173.32 171.49 2pku s GLU 96 N 0.00 2.49 -0.21 1.61 1.03 -1.26 -1.28 118.70 121.07 2pku s GLU 96 Ca 0.00 0.49 -0.16 0.00 0.03 0.00 0.00 54.97 55.33 2pku s GLU 96 Cb 0.00 -4.59 -0.04 0.00 -0.80 0.00 0.00 34.13 28.70 2pku s GLU 96 CO 0.00 -3.05 0.42 0.08 -1.33 0.00 0.00 175.26 171.38 2pku s VAL 97 N 10.01 5.18 -0.02 1.83 1.01 0.29 -4.86 120.40 133.84 2pku s VAL 97 Ca 0.73 0.74 -0.07 0.00 0.00 0.00 0.00 61.98 63.38 2pku s VAL 97 Cb -0.12 -3.75 -0.05 0.00 0.00 0.00 0.00 36.38 32.47 2pku s VAL 97 CO 0.16 0.22 0.25 -0.89 0.00 0.00 0.00 175.10 174.83 2pku s THR 98 N 1.49 5.33 -0.11 3.92 2.01 -1.26 0.51 115.64 127.53 2pku s THR 98 Ca 0.19 0.19 -0.02 0.00 0.31 0.00 0.00 61.69 62.37 2pku s THR 98 Cb -0.15 -3.54 0.04 0.00 0.01 0.00 0.00 72.50 68.85 2pku s THR 98 CO 0.08 0.42 0.00 -0.63 -0.69 0.00 0.00 174.62 173.81 2pku s ILE 99 N -1.24 0.47 -0.94 1.82 -1.09 -0.09 -0.62 121.20 119.52 2pku s ILE 99 Ca 0.25 -0.11 -0.21 0.00 -2.23 0.00 0.00 60.65 58.35 2pku s ILE 99 Cb -0.13 -0.72 0.09 0.00 -1.58 0.00 0.00 42.46 40.12 2pku s ILE 99 CO 0.14 0.13 1.24 -1.00 -1.23 0.00 0.00 174.94 174.23 2pku s HIS 100 N 1.92 2.83 0.24 3.97 3.76 -0.55 -2.01 115.29 125.45 2pku s HIS 100 Ca 0.03 -1.06 0.02 0.00 -0.15 0.00 0.00 55.06 53.90 2pku s HIS 100 Cb -0.14 -4.46 -0.04 0.00 1.11 0.00 0.00 32.58 29.06 2pku s HIS 100 CO -0.06 -1.70 0.40 1.52 -0.85 0.00 0.00 174.74 174.05 2pku s TYR 101 N 3.79 3.48 -0.20 1.40 -0.85 0.25 0.35 117.35 125.57 2pku s TYR 101 Ca 0.37 0.19 0.01 0.00 -0.52 0.00 0.00 57.07 57.13 2pku s TYR 101 Cb -0.04 -1.74 0.03 0.00 0.38 0.00 0.00 41.96 40.59 2pku s TYR 101 CO -0.07 0.36 -0.18 -0.80 -1.52 0.00 0.00 175.55 173.34 2pku s ASN 102 N -3.65 3.39 -0.00 -0.18 -0.87 0.28 -0.91 114.94 113.00 2pku s ASN 102 Ca 0.37 -0.80 -0.30 0.00 -1.57 0.00 0.00 52.86 50.55 2pku s ASN 102 Cb -0.10 -1.48 -0.06 0.00 -0.02 0.00 0.00 41.25 39.60 2pku s ASN 102 CO 0.31 -0.04 1.44 -0.54 -2.57 0.00 0.00 177.10 175.69 2pku s LYS 103 N 1.26 4.26 0.00 -0.60 3.01 -0.64 -0.85 119.74 126.18 2pku s LYS 103 Ca 0.02 2.01 0.00 0.00 -1.01 0.00 0.00 55.97 56.99 2pku s LYS 103 Cb -0.14 -3.61 0.00 0.00 -1.01 0.00 0.00 37.83 33.06 2pku s LYS 103 CO -0.11 -0.62 0.39 1.28 0.51 0.00 0.00 175.35 176.80