#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 3.02 -0.07 2.28 1.01 -0.41 -4.88 120.40 121.35 2pku s VAL 19 Ca 0.00 -2.28 -0.30 0.00 0.00 0.00 0.00 61.98 59.41 2pku s VAL 19 Cb 0.00 -3.10 -0.05 0.00 0.00 0.00 0.00 36.38 33.23 2pku s VAL 19 CO 0.00 -0.69 1.68 -2.16 0.00 0.00 0.00 175.10 173.93 2pku s PRO 20 N 0.90 4.11 -0.11 2.72 0.04 -1.26 -1.04 135.00 140.36 2pku s PRO 20 Ca 0.10 2.15 -0.05 0.00 0.04 0.00 0.00 61.00 63.24 2pku s PRO 20 Cb -0.22 -4.01 0.05 0.00 0.04 0.00 0.00 34.50 30.37 2pku s PRO 20 CO -0.05 -0.93 0.24 0.20 0.04 0.00 0.00 177.00 176.49 2pku s GLY 21 N 3.61 -0.10 -0.27 0.56 0.00 -0.43 -5.00 107.32 105.70 2pku s GLY 21 Ca 0.75 0.89 -0.09 0.00 0.00 0.00 0.00 44.72 46.27 2pku s GLY 21 CO 0.30 1.62 0.13 -1.59 0.00 0.00 0.00 173.10 173.56 2pku s LYS 22 N 1.92 3.77 -0.06 2.90 -2.85 -1.26 -1.33 119.74 122.83 2pku s LYS 22 Ca -0.03 -0.42 0.02 0.00 -1.00 0.00 0.00 55.97 54.54 2pku s LYS 22 Cb -0.11 -3.48 -0.03 0.00 -2.06 0.00 0.00 37.83 32.14 2pku s LYS 22 CO -0.08 -0.20 -0.10 0.54 0.10 0.00 0.00 175.35 175.61 2pku s VAL 23 N 1.68 3.39 -0.69 1.79 0.11 -0.72 -4.95 120.40 121.01 2pku s VAL 23 Ca 0.07 -0.60 -0.13 0.00 -2.93 0.00 0.00 61.98 58.39 2pku s VAL 23 Cb -0.16 -2.36 0.18 0.00 -1.53 0.00 0.00 36.38 32.51 2pku s VAL 23 CO 0.07 0.59 0.61 -0.89 -3.33 0.00 0.00 175.10 172.16 2pku s THR 24 N -0.74 5.17 0.44 5.04 2.01 -1.26 -1.18 115.64 125.12 2pku s THR 24 Ca 0.11 -2.16 -0.02 0.00 0.31 0.00 0.00 61.69 59.93 2pku s THR 24 Cb -0.11 -4.26 -0.02 0.00 0.01 0.00 0.00 72.50 68.12 2pku s THR 24 CO 0.01 -0.94 0.69 -0.76 -0.69 0.00 0.00 174.62 172.93 2pku s LEU 25 N 0.69 3.71 -0.16 4.42 2.01 0.15 -4.80 118.68 124.69 2pku s LEU 25 Ca 0.12 0.59 -0.06 0.00 0.01 0.00 0.00 54.13 54.80 2pku s LEU 25 Cb -0.19 -3.48 -0.03 0.00 0.01 0.00 0.00 46.19 42.50 2pku s LEU 25 CO -0.04 -0.57 0.02 -1.10 1.01 0.00 0.00 176.35 175.67 2pku s GLN 26 N -4.59 3.78 0.17 1.70 1.11 -1.26 0.10 119.66 120.69 2pku s GLN 26 Ca 0.46 -0.42 -0.31 0.00 0.01 0.00 0.00 55.36 55.10 2pku s GLN 26 Cb -0.10 -3.06 -0.10 0.00 -1.01 0.00 0.00 33.01 28.74 2pku s GLN 26 CO 0.40 0.30 1.52 0.15 0.01 0.00 0.00 175.29 177.67 2pku s LYS 27 N 0.26 4.24 0.01 2.91 1.02 -0.51 -4.70 119.74 122.96 2pku s LYS 27 Ca 0.01 2.31 -0.00 0.00 0.02 0.00 0.00 55.97 58.31 2pku s LYS 27 Cb -0.13 -3.16 0.00 0.00 -0.52 0.00 0.00 37.83 34.02 2pku s LYS 27 CO 0.01 -0.55 0.00 -3.47 -0.92 0.00 0.00 175.35 170.43 2pku n ASP 28 N 3.65 -1.48 0.20 2.83 -0.08 -1.25 -4.79 116.55 115.63 2pku n ASP 28 Ca 0.12 -0.27 0.05 0.00 -1.51 0.00 0.00 54.79 53.19 2pku n ASP 28 Cb 0.39 -0.00 0.44 0.00 2.34 0.00 0.00 41.12 44.29 2pku n ASP 28 CO 0.00 0.00 0.00 0.00 0.12 0.00 0.00 177.20 177.32 2pku h ALA 29 N -2.00 1.35 -0.91 -1.67 0.00 -1.95 -2.64 119.26 111.44 2pku h ALA 29 Ca -0.00 -0.28 -0.51 0.00 0.00 0.00 0.00 54.91 54.12 2pku h ALA 29 Cb 0.00 -0.05 -0.28 0.00 0.00 0.00 0.00 17.79 17.47 2pku h ALA 29 CO 0.00 0.38 0.65 1.04 0.00 0.00 0.00 179.25 181.32 2pku n GLN 30 N -3.96 2.23 -2.68 0.00 1.13 -1.26 -4.88 117.38 107.96 2pku n GLN 30 Ca -0.02 -2.79 -0.08 0.00 -1.94 0.00 0.00 57.00 52.18 2pku n GLN 30 Cb 0.37 -2.09 -0.01 0.00 0.11 0.00 0.00 30.24 28.62 2pku n GLN 30 CO 0.00 0.00 0.00 0.27 -1.44 0.00 0.00 177.06 175.89 2pku n ASN 31 N -0.92 -2.07 -3.82 1.08 6.94 -1.00 -4.88 115.26 110.59 2pku n ASN 31 Ca 0.55 0.23 -0.29 0.00 -0.02 0.00 0.00 54.58 55.05 2pku n ASN 31 Cb 1.35 -1.85 -0.16 0.00 -2.36 0.00 0.00 39.78 36.76 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 -5.43 2.11 0.59 -4.53 1.43 -1.26 -4.62 118.68 106.96 2pku s LEU 32 Ca 0.09 -1.22 0.29 0.00 -1.03 0.00 0.00 54.13 52.25 2pku s LEU 32 Cb -0.05 -0.92 1.72 0.00 0.03 0.00 0.00 46.19 46.97 2pku s LEU 32 CO 0.10 -0.31 2.17 0.16 0.23 0.00 0.00 176.35 178.70 2pku h ILE 33 N 6.57 0.51 -1.66 -0.59 3.07 -1.90 -3.31 117.51 120.20 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 1.07 0.91 0.00 0.00 -0.27 0.00 0.00 36.82 38.53 2pku h ILE 33 CO 0.41 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 178.12 2pku n GLY 34 N -1.37 0.12 3.32 0.16 0.00 -1.26 -2.47 105.19 103.69 2pku n GLY 34 Ca -0.01 -0.41 -0.14 0.00 0.00 0.00 0.00 46.02 45.46 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 -1.93 0.02 0.11 -0.61 -4.36 -1.26 -4.07 121.20 109.10 2pku s ILE 35 Ca 0.00 -0.19 0.05 0.00 -0.26 0.00 0.00 60.65 60.25 2pku s ILE 35 Cb 0.00 -0.67 -0.04 0.00 1.25 0.00 0.00 42.46 43.00 2pku s ILE 35 CO 0.00 -0.11 0.00 -0.44 0.24 0.00 0.00 174.94 174.64 2pku s SER 36 N -0.60 4.98 -0.02 4.36 0.01 -1.24 -5.01 113.70 116.17 2pku s SER 36 Ca -0.07 -0.22 -0.15 0.00 1.31 0.00 0.00 55.95 56.83 2pku s SER 36 Cb -0.04 -1.17 0.02 0.00 0.21 0.00 0.00 66.02 65.05 2pku s SER 36 CO 0.03 0.16 0.31 0.27 0.41 0.00 0.00 173.24 174.42 2pku s ILE 37 N -1.39 0.05 -0.18 1.44 -4.36 -1.26 -0.03 121.20 115.47 2pku s ILE 37 Ca 0.26 -0.43 -0.04 0.00 -0.26 0.00 0.00 60.65 60.18 2pku s ILE 37 Cb -0.11 -0.60 0.06 0.00 1.25 0.00 0.00 42.46 43.06 2pku s ILE 37 CO 0.18 -0.24 0.06 -0.83 0.24 0.00 0.00 174.94 174.35 2pku s GLY 38 N -1.20 0.57 0.24 6.27 0.00 0.14 -4.89 107.32 108.45 2pku s GLY 38 Ca -0.12 -0.55 -0.20 0.00 0.00 0.00 0.00 44.72 43.85 2pku s GLY 38 CO 0.04 1.54 0.66 -0.32 0.00 0.00 0.00 173.10 175.01 2pku s GLY 39 N 1.96 -0.15 0.00 0.20 0.00 -1.26 -1.66 107.32 106.42 2pku s GLY 39 Ca 0.00 -0.19 0.00 0.00 0.00 0.00 0.00 44.72 44.54 2pku s GLY 39 CO -0.08 -0.10 0.00 0.61 0.00 0.00 0.00 173.10 173.53 2pku n GLY 40 N -0.43 3.28 3.51 0.20 0.00 0.16 -3.30 105.19 108.61 2pku n GLY 40 Ca -0.07 -0.31 -0.09 0.00 0.00 0.00 0.00 46.02 45.55 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 -1.82 0.00 4.61 0.00 -0.83 -4.01 121.76 117.70 2pku s ALA 41 Ca 0.00 1.08 0.00 0.00 0.00 0.00 0.00 51.96 53.04 2pku s ALA 41 Cb 0.00 0.27 0.00 0.00 0.00 0.00 0.00 23.12 23.39 2pku s ALA 41 CO 0.00 -0.63 0.00 1.04 0.00 0.00 0.00 175.76 176.17 2pku n GLN 42 N -0.07 0.00 0.03 0.00 6.02 -1.26 -3.08 117.38 119.02 2pku n GLN 42 Ca -0.10 0.00 -0.22 0.00 -0.01 0.00 0.00 57.00 56.67 2pku n GLN 42 Cb 0.61 0.00 -0.14 0.00 1.02 0.00 0.00 30.24 31.73 2pku n GLN 42 CO 0.00 0.00 0.00 1.88 -1.01 0.00 0.00 177.06 177.93 2pku h TYR 43 N 0.00 0.58 -2.14 1.08 -1.99 -2.04 -3.41 116.97 109.05 2pku h TYR 43 Ca 0.00 -0.42 -0.59 0.00 2.00 0.00 0.00 58.73 59.72 2pku h TYR 43 Cb 0.00 -0.02 -0.41 0.00 2.00 0.00 0.00 36.73 38.30 2pku h TYR 43 CO 0.00 1.74 -0.75 0.00 -0.00 0.00 0.00 178.16 179.16 2pku h PRO 45 N 4.05 0.01 -7.03 0.00 0.13 -1.80 0.47 132.00 127.83 2pku h PRO 45 Ca 0.16 -0.01 -0.55 0.00 -0.87 0.00 0.00 66.00 64.73 2pku h PRO 45 Cb 0.72 0.00 0.13 0.00 0.13 0.00 0.00 31.00 31.98 2pku h PRO 45 CO 0.73 0.61 0.65 0.00 -0.23 0.00 0.00 178.00 179.75 2pku s LEU 47 N -3.23 2.52 -0.22 0.00 2.01 -1.26 -4.08 118.68 114.41 2pku s LEU 47 Ca 0.68 -0.69 -0.12 0.00 0.01 0.00 0.00 54.13 54.00 2pku s LEU 47 Cb -0.42 -1.56 -0.05 0.00 0.01 0.00 0.00 46.19 44.18 2pku s LEU 47 CO 0.51 -0.04 0.24 -0.31 1.01 0.00 0.00 176.35 177.77 2pku s TYR 48 N 1.31 3.34 0.00 0.29 1.51 -0.66 -3.50 117.35 119.64 2pku s TYR 48 Ca 0.03 0.37 -0.29 0.00 -1.01 0.00 0.00 57.07 56.18 2pku s TYR 48 Cb -0.14 -2.35 -0.04 0.00 -0.11 0.00 0.00 41.96 39.32 2pku s TYR 48 CO -0.09 0.06 0.92 0.42 -1.11 0.00 0.00 175.55 175.74 2pku s ILE 49 N 1.10 4.86 0.37 2.71 1.01 -1.11 0.23 121.20 130.37 2pku s ILE 49 Ca 0.12 1.93 0.07 0.00 0.00 0.00 0.00 60.65 62.77 2pku s ILE 49 Cb -0.14 -4.26 -0.01 0.00 0.01 0.00 0.00 42.46 38.06 2pku s ILE 49 CO 0.05 0.20 0.44 -0.69 0.00 0.00 0.00 174.94 174.95 2pku s VAL 50 N 0.81 3.44 0.52 2.92 1.01 0.95 -3.53 120.40 126.52 2pku s VAL 50 Ca 0.48 -1.13 -0.19 0.00 0.00 0.00 0.00 61.98 61.13 2pku s VAL 50 Cb -0.21 -3.18 -0.10 0.00 0.00 0.00 0.00 36.38 32.89 2pku s VAL 50 CO 0.26 -0.09 0.50 0.00 0.00 0.00 0.00 175.10 175.77 2pku n GLN 51 N -1.63 0.52 -1.87 2.72 10.64 -1.26 -3.39 117.38 123.12 2pku n GLN 51 Ca 0.02 0.20 -0.13 0.00 -1.83 0.00 0.00 57.00 55.26 2pku n GLN 51 Cb 0.59 -1.61 0.06 0.00 -0.86 0.00 0.00 30.24 28.43 2pku n GLN 51 CO 0.00 0.00 0.00 1.33 -1.83 0.00 0.00 177.06 176.56 2pku n VAL 52 N -1.41 0.00 -4.26 -0.39 0.24 -1.26 -3.96 118.33 107.29 2pku n VAL 52 Ca 0.11 -0.99 -0.30 0.00 -2.04 0.00 0.00 64.34 61.12 2pku n VAL 52 Cb 0.45 -1.01 -0.10 0.00 -1.47 0.00 0.00 33.84 31.72 2pku n VAL 52 CO 0.00 0.00 0.00 -0.36 -2.14 0.00 0.00 176.83 174.33 2pku s PHE 53 N -1.63 2.79 0.82 6.34 0.40 -1.26 -5.01 117.98 120.43 2pku s PHE 53 Ca 0.39 -0.13 -0.11 0.00 -0.60 0.00 0.00 56.93 56.48 2pku s PHE 53 Cb -0.02 -1.47 0.09 0.00 0.51 0.00 0.00 43.02 42.12 2pku s PHE 53 CO 0.26 0.42 1.14 0.34 0.70 0.00 0.00 175.22 178.07 2pku s ASP 54 N -2.09 3.79 -1.04 1.36 2.15 -1.26 -3.12 116.67 116.46 2pku s ASP 54 Ca 0.21 2.09 0.00 0.00 0.43 0.00 0.00 52.55 55.28 2pku s ASP 54 Cb -0.11 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 39.95 2pku s ASP 54 CO 0.13 -2.52 0.00 0.59 -0.17 0.00 0.00 175.17 173.20 2pku n ASN 55 N -3.62 -4.66 -4.79 -0.34 3.02 -1.26 -5.00 115.26 98.61 2pku n ASN 55 Ca 0.11 0.24 -0.30 0.00 -0.03 0.00 0.00 54.58 54.60 2pku n ASN 55 Cb 0.52 -3.03 -0.06 0.00 -0.61 0.00 0.00 39.78 36.60 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 -2.21 4.58 0.48 3.41 -4.23 -1.18 -4.98 115.64 111.52 2pku s THR 56 Ca 0.00 -0.76 0.17 0.00 -1.18 0.00 0.00 61.69 59.91 2pku s THR 56 Cb 0.00 -3.22 0.23 0.00 1.34 0.00 0.00 72.50 70.85 2pku s THR 56 CO 0.00 0.11 2.07 1.55 -0.54 0.00 0.00 174.62 177.81 2pku h PRO 57 N 3.23 0.00 0.08 3.99 0.13 -1.82 0.54 132.00 138.16 2pku h PRO 57 Ca -0.47 0.00 -0.26 0.00 -0.87 0.00 0.00 66.00 64.40 2pku h PRO 57 Cb 1.16 0.00 0.01 0.00 0.13 0.00 0.00 31.00 32.30 2pku h PRO 57 CO 0.66 0.10 -1.13 0.00 -0.23 0.00 0.00 178.00 177.41 2pku h ALA 58 N 1.90 0.19 0.00 -0.56 0.00 -1.74 -2.04 119.26 117.01 2pku h ALA 58 Ca -0.00 -0.80 -0.23 0.00 0.00 0.00 0.00 54.91 53.88 2pku h ALA 58 Cb 0.18 0.02 -0.04 0.00 0.00 0.00 0.00 17.79 17.95 2pku h ALA 58 CO 0.01 0.86 -1.24 0.00 0.00 0.00 0.00 179.25 178.88 2pku h ALA 59 N 0.60 0.55 0.04 0.00 0.00 -1.68 -2.91 119.26 115.86 2pku h ALA 59 Ca -0.12 -1.07 -0.28 0.00 0.00 0.00 0.00 54.91 53.44 2pku h ALA 59 Cb 1.81 0.11 0.02 0.00 0.00 0.00 0.00 17.79 19.73 2pku h ALA 59 CO 0.19 1.30 -1.10 -0.07 0.00 0.00 0.00 179.25 179.57 2pku h LEU 60 N 0.00 0.89 -0.69 0.00 3.38 -0.01 -3.26 115.31 115.63 2pku h LEU 60 Ca -0.12 -0.77 -0.14 0.00 0.09 0.00 0.00 57.88 56.94 2pku h LEU 60 Cb 1.81 -0.28 -0.01 0.00 0.09 0.00 0.00 40.66 42.27 2pku h LEU 60 CO 0.10 1.56 -0.61 0.44 0.09 0.00 0.00 178.44 180.02 2pku h ASP 61 N 0.33 0.18 -3.86 -0.43 3.32 -1.49 -3.49 116.42 110.98 2pku h ASP 61 Ca -0.15 -0.10 0.00 0.00 0.02 0.00 0.00 57.03 56.80 2pku h ASP 61 Cb 1.77 -0.05 0.00 0.00 0.22 0.00 0.00 39.33 41.26 2pku h ASP 61 CO 0.21 0.75 -0.07 0.61 -1.72 0.00 0.00 179.24 179.02 2pku n GLY 62 N 0.26 -0.75 2.09 2.75 0.00 -1.10 -5.02 105.19 103.42 2pku n GLY 62 Ca -0.02 0.17 0.00 0.00 0.00 0.00 0.00 46.02 46.17 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 -0.98 0.00 -3.87 2.61 -1.04 -1.23 -5.09 114.28 104.68 2pku n THR 63 Ca 0.02 0.00 -0.35 0.00 -2.04 0.00 0.00 64.05 61.67 2pku n THR 63 Cb 0.38 -0.33 -0.08 0.00 -1.82 0.00 0.00 70.33 68.48 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 -1.99 5.21 0.00 12.58 -7.23 -1.26 -5.05 120.40 122.66 2pku s VAL 64 Ca 0.00 0.11 0.00 0.00 -1.81 0.00 0.00 61.98 60.28 2pku s VAL 64 Cb 0.00 -3.34 0.00 0.00 0.56 0.00 0.00 36.38 33.60 2pku s VAL 64 CO 0.00 0.49 0.00 0.00 -0.31 0.00 0.00 175.10 175.28 2pku n ALA 65 N 3.13 0.00 -1.72 1.32 0.00 -1.26 -4.58 120.51 117.41 2pku n ALA 65 Ca -0.17 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.84 2pku n ALA 65 Cb 0.53 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.95 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 2.60 0.00 0.00 0.00 -1.22 -3.51 120.51 115.38 2pku n ALA 66 Ca 0.00 0.40 0.00 0.00 0.00 0.00 0.00 53.44 53.84 2pku n ALA 66 Cb 0.00 -2.49 0.00 0.00 0.00 0.00 0.00 19.45 16.96 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 3.45 1.79 3.24 0.00 0.00 -1.23 -4.91 105.19 107.53 2pku n GLY 67 Ca 0.14 0.00 -0.13 0.00 0.00 0.00 0.00 46.02 46.03 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 -2.00 0.38 -0.28 1.61 1.01 -1.23 -3.58 116.67 112.59 2pku s ASP 68 Ca 0.00 -1.42 -0.00 0.00 0.71 0.00 0.00 52.55 51.83 2pku s ASP 68 Cb 0.00 0.42 0.08 0.00 1.01 0.00 0.00 42.92 44.44 2pku s ASP 68 CO 0.00 -0.90 0.05 -0.70 0.21 0.00 0.00 175.17 173.83 2pku s GLU 69 N -4.02 0.95 0.37 8.23 -6.30 -0.08 -2.74 118.70 115.10 2pku s GLU 69 Ca 0.38 -1.01 -0.26 0.00 -2.50 0.00 0.00 54.97 51.58 2pku s GLU 69 Cb 0.06 -2.24 -0.09 0.00 0.00 0.00 0.00 34.13 31.86 2pku s GLU 69 CO 0.14 -0.84 1.20 -1.50 0.02 0.00 0.00 175.26 174.28 2pku s ILE 70 N 1.55 3.07 -0.24 -3.70 2.07 -1.23 0.17 121.20 122.90 2pku s ILE 70 Ca 0.05 0.96 0.09 0.00 -1.41 0.00 0.00 60.65 60.34 2pku s ILE 70 Cb -0.18 -3.56 0.29 0.00 0.13 0.00 0.00 42.46 39.14 2pku s ILE 70 CO -0.17 0.14 1.26 1.07 -1.91 0.00 0.00 174.94 175.33 2pku n THR 71 N 0.36 0.00 0.00 4.00 5.66 0.12 -4.55 114.28 119.86 2pku n THR 71 Ca 0.03 -0.70 0.00 0.00 -3.05 0.00 0.00 64.05 60.32 2pku n THR 71 Cb 0.45 0.84 0.00 0.00 -1.55 0.00 0.00 70.33 70.07 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 -1.10 1.84 3.27 1.09 0.00 -1.20 -4.21 105.19 104.88 2pku n GLY 72 Ca -0.14 -0.45 -0.10 0.00 0.00 0.00 0.00 46.02 45.33 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 -0.20 -0.53 1.61 1.01 0.08 -1.36 120.40 119.01 2pku s VAL 73 Ca 0.00 0.12 -0.02 0.00 0.00 0.00 0.00 61.98 62.08 2pku s VAL 73 Cb 0.00 -0.62 0.01 0.00 0.00 0.00 0.00 36.38 35.77 2pku s VAL 73 CO 0.00 0.05 0.06 -0.46 0.00 0.00 0.00 175.10 174.74 2pku n ASN 74 N 4.58 -2.24 0.00 3.32 0.23 0.31 0.10 115.26 121.57 2pku n ASN 74 Ca -0.19 0.27 0.00 0.00 -0.53 0.00 0.00 54.58 54.13 2pku n ASN 74 Cb 0.54 -1.98 0.00 0.00 -2.08 0.00 0.00 39.78 36.26 2pku n ASN 74 CO 0.00 0.00 0.00 0.61 -0.93 0.00 0.00 177.26 176.94 2pku n GLY 75 N -0.67 3.00 3.73 4.83 0.00 -1.25 -4.92 105.19 109.90 2pku n GLY 75 Ca -0.05 -0.27 -0.32 0.00 0.00 0.00 0.00 46.02 45.38 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 0.00 2.07 -0.04 1.61 0.52 0.29 -5.03 118.95 118.37 2pku s ARG 76 Ca 0.00 1.47 -0.04 0.00 -0.52 0.00 0.00 55.73 56.64 2pku s ARG 76 Cb 0.00 -1.85 -0.04 0.00 0.52 0.00 0.00 34.95 33.58 2pku s ARG 76 CO 0.00 -1.83 0.15 -1.12 0.02 0.00 0.00 175.30 172.52 2pku s SER 77 N -2.66 6.25 -0.05 0.23 0.01 -1.26 -0.75 113.70 115.47 2pku s SER 77 Ca 0.67 0.35 0.08 0.00 1.31 0.00 0.00 55.95 58.36 2pku s SER 77 Cb -0.22 -1.96 0.12 0.00 0.21 0.00 0.00 66.02 64.17 2pku s SER 77 CO 0.50 0.31 1.00 2.30 0.41 0.00 0.00 173.24 177.76 2pku n ILE 78 N 1.30 1.00 0.02 1.44 -6.64 -1.26 -4.78 119.36 110.43 2pku n ILE 78 Ca -0.14 -1.16 0.05 0.00 -1.77 0.00 0.00 62.75 59.74 2pku n ILE 78 Cb 0.53 0.25 0.46 0.00 -1.44 0.00 0.00 39.64 39.44 2pku n ILE 78 CO 0.00 0.00 0.00 0.11 -1.77 0.00 0.00 176.55 174.89 2pku h LYS 79 N 0.00 0.46 -1.50 6.28 1.79 -1.93 -2.53 116.57 119.15 2pku h LYS 79 Ca 0.00 -0.03 -0.69 0.00 -2.18 0.00 0.00 60.65 57.75 2pku h LYS 79 Cb 1.00 -0.10 -0.32 0.00 -1.58 0.00 0.00 32.23 31.23 2pku h LYS 79 CO 0.00 0.30 0.48 0.41 -1.08 0.00 0.00 179.45 179.56 2pku n GLY 80 N -1.49 5.81 3.05 3.86 0.00 -1.26 -4.86 105.19 110.30 2pku n GLY 80 Ca 0.03 -2.51 -0.12 0.00 0.00 0.00 0.00 46.02 43.43 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 -3.86 0.50 0.68 1.61 -0.14 -0.95 -5.12 119.74 112.46 2pku s LYS 81 Ca 0.55 -0.77 -0.03 0.00 -1.36 0.00 0.00 55.97 54.36 2pku s LYS 81 Cb 0.45 -0.18 0.09 0.00 -1.68 0.00 0.00 37.83 36.51 2pku s LYS 81 CO -0.21 0.02 0.96 0.99 -0.76 0.00 0.00 175.35 176.34 2pku s THR 82 N -1.61 2.32 0.35 2.17 2.01 -1.26 -4.81 115.64 114.81 2pku s THR 82 Ca -0.10 -0.48 0.05 0.00 0.31 0.00 0.00 61.69 61.47 2pku s THR 82 Cb -0.09 -2.84 0.29 0.00 0.01 0.00 0.00 72.50 69.87 2pku s THR 82 CO -0.01 0.00 1.94 0.07 -0.69 0.00 0.00 174.62 175.94 2pku h LYS 83 N -0.45 0.80 -0.14 4.92 2.10 -1.72 0.96 116.57 123.05 2pku h LYS 83 Ca -0.41 -0.05 -0.17 0.00 -2.00 0.00 0.00 60.65 58.02 2pku h LYS 83 Cb 1.29 -0.18 -0.01 0.00 -0.90 0.00 0.00 32.23 32.43 2pku h LYS 83 CO 0.49 0.53 -0.63 -0.39 -2.00 0.00 0.00 179.45 177.45 2pku h VAL 84 N 0.82 1.34 -0.02 0.07 -1.51 -1.94 -1.33 116.25 113.69 2pku h VAL 84 Ca 0.34 -1.94 -0.01 0.00 -1.23 0.00 0.00 66.70 63.86 2pku h VAL 84 Cb 0.26 1.92 -0.00 0.00 -2.13 0.00 0.00 31.29 31.34 2pku h VAL 84 CO -0.12 0.59 -0.03 -0.33 -1.23 0.00 0.00 177.57 176.46 2pku h GLU 85 N 0.36 0.06 -0.50 5.19 5.08 -1.62 -2.42 114.58 120.72 2pku h GLU 85 Ca -0.01 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 58.26 2pku h GLU 85 Cb 1.18 0.00 -0.02 0.00 0.50 0.00 0.00 28.75 30.41 2pku h GLU 85 CO 0.11 0.54 0.07 0.28 -1.00 0.00 0.00 179.01 179.02 2pku h VAL 86 N -0.43 1.23 0.24 3.13 2.07 -0.91 -1.78 116.25 119.79 2pku h VAL 86 Ca 0.00 -0.89 -0.01 0.00 0.82 0.00 0.00 66.70 66.63 2pku h VAL 86 Cb 0.54 0.77 0.00 0.00 -1.52 0.00 0.00 31.29 31.08 2pku h VAL 86 CO 0.01 0.32 -0.11 0.00 0.02 0.00 0.00 177.57 177.80 2pku h ALA 87 N 1.32 -0.32 -0.18 1.67 0.00 -1.24 -2.35 119.26 118.17 2pku h ALA 87 Ca 0.16 -0.09 -0.02 0.00 0.00 0.00 0.00 54.91 54.96 2pku h ALA 87 Cb 0.36 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 18.26 2pku h ALA 87 CO 0.01 -0.65 0.01 0.87 0.00 0.00 0.00 179.25 179.48 2pku h LYS 88 N -0.37 0.25 0.78 0.00 6.56 -1.32 -2.42 116.57 120.05 2pku h LYS 88 Ca -0.03 -0.03 -0.04 0.00 -1.06 0.00 0.00 60.65 59.49 2pku h LYS 88 Cb 0.28 -0.05 0.00 0.00 -0.57 0.00 0.00 32.23 31.90 2pku h LYS 88 CO 0.05 0.27 -0.42 1.98 -2.06 0.00 0.00 179.45 179.28 2pku h MET 89 N 0.25 -1.06 -0.34 3.15 4.05 -0.92 -0.39 114.93 119.67 2pku h MET 89 Ca 0.06 0.07 0.04 0.00 -0.28 0.00 0.00 59.70 59.60 2pku h MET 89 Cb 0.16 0.24 -0.04 0.00 -0.80 0.00 0.00 31.60 31.17 2pku h MET 89 CO 0.00 -0.71 0.10 0.82 0.23 0.00 0.00 176.91 177.35 2pku h ILE 90 N -1.10 0.87 -0.11 1.77 1.08 -1.29 -0.69 117.51 118.04 2pku h ILE 90 Ca -0.10 -0.08 0.03 0.00 -0.39 0.00 0.00 64.86 64.32 2pku h ILE 90 Cb 0.86 0.62 -0.00 0.00 -3.07 0.00 0.00 36.82 35.23 2pku h ILE 90 CO 0.15 0.04 0.09 1.56 -0.69 0.00 0.00 178.15 179.30 2pku h GLN 91 N 0.23 0.00 0.04 2.37 4.20 -1.35 -1.10 115.11 119.50 2pku h GLN 91 Ca 0.16 0.00 -0.23 0.00 0.06 0.00 0.00 58.65 58.64 2pku h GLN 91 Cb 0.15 0.00 -0.00 0.00 0.30 0.00 0.00 27.48 27.93 2pku h GLN 91 CO -0.18 0.00 -1.01 0.93 -0.67 0.00 0.00 178.83 177.89 2pku h GLU 92 N 0.00 0.29 -7.28 1.46 5.08 0.38 -3.46 114.58 111.05 2pku h GLU 92 Ca 0.05 -0.36 -0.52 0.00 -1.00 0.00 0.00 59.36 57.53 2pku h GLU 92 Cb 0.23 0.12 0.17 0.00 0.50 0.00 0.00 28.75 29.77 2pku h GLU 92 CO -0.00 1.09 0.26 0.08 -1.00 0.00 0.00 179.01 179.44 2pku s VAL 93 N -3.05 2.46 0.00 3.13 1.01 -0.42 -5.05 120.40 118.48 2pku s VAL 93 Ca -0.04 0.15 -0.00 0.00 0.00 0.00 0.00 61.98 62.09 2pku s VAL 93 Cb 0.09 -2.35 -0.01 0.00 0.00 0.00 0.00 36.38 34.12 2pku s VAL 93 CO 0.86 -0.19 -0.00 -1.59 0.00 0.00 0.00 175.10 174.18 2pku s LYS 94 N -4.68 0.10 2.88 2.72 0.00 -1.26 -5.00 119.74 114.49 2pku s LYS 94 Ca 0.65 -0.17 0.00 0.00 0.00 0.00 0.00 55.97 56.45 2pku s LYS 94 Cb -0.21 0.04 0.00 0.00 0.00 0.00 0.00 37.83 37.65 2pku s LYS 94 CO 0.57 -0.02 0.00 0.41 0.00 0.00 0.00 175.35 176.31 2pku n GLY 95 N 2.64 0.58 3.63 0.59 0.00 -1.26 -4.79 105.19 106.57 2pku n GLY 95 Ca -0.16 -1.13 -0.42 0.00 0.00 0.00 0.00 46.02 44.31 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 4.06 -0.15 1.61 1.03 -1.26 -1.43 118.70 122.56 2pku s GLU 96 Ca 0.00 0.84 -0.07 0.00 0.03 0.00 0.00 54.97 55.77 2pku s GLU 96 Cb 0.00 -3.71 -0.04 0.00 -0.80 0.00 0.00 34.13 29.58 2pku s GLU 96 CO 0.00 -0.70 0.11 0.14 -1.33 0.00 0.00 175.26 173.48 2pku s VAL 97 N 3.13 5.26 -0.60 1.83 -7.23 0.29 -4.89 120.40 118.19 2pku s VAL 97 Ca 0.37 0.13 -0.09 0.00 -1.81 0.00 0.00 61.98 60.58 2pku s VAL 97 Cb -0.14 -3.33 0.16 0.00 0.56 0.00 0.00 36.38 33.63 2pku s VAL 97 CO 0.12 0.55 0.48 -0.89 -0.31 0.00 0.00 175.10 175.04 2pku s THR 98 N -0.44 4.45 -0.14 5.32 2.01 -1.26 0.29 115.64 125.87 2pku s THR 98 Ca 0.11 -2.26 -0.17 0.00 0.31 0.00 0.00 61.69 59.68 2pku s THR 98 Cb -0.12 -3.87 -0.04 0.00 0.01 0.00 0.00 72.50 68.48 2pku s THR 98 CO 0.02 -0.87 0.42 -0.63 -0.69 0.00 0.00 174.62 172.87 2pku s ILE 99 N 0.70 5.22 -0.46 1.82 1.09 -0.33 0.12 121.20 129.35 2pku s ILE 99 Ca 0.12 0.82 -0.18 0.00 -1.10 0.00 0.00 60.65 60.31 2pku s ILE 99 Cb -0.21 -3.76 0.04 0.00 -1.06 0.00 0.00 42.46 37.47 2pku s ILE 99 CO -0.03 0.33 0.50 -1.00 -0.10 0.00 0.00 174.94 174.64 2pku s HIS 100 N 0.71 3.14 0.09 3.97 3.76 -0.46 -1.76 115.29 124.73 2pku s HIS 100 Ca 0.23 -0.51 0.08 0.00 -0.15 0.00 0.00 55.06 54.70 2pku s HIS 100 Cb -0.14 -3.19 -0.04 0.00 1.11 0.00 0.00 32.58 30.32 2pku s HIS 100 CO 0.08 -0.84 -0.17 1.52 -0.85 0.00 0.00 174.74 174.48 2pku s TYR 101 N 2.25 2.58 -0.23 1.40 -0.85 -0.44 0.14 117.35 122.19 2pku s TYR 101 Ca 0.12 -0.24 -0.05 0.00 -0.52 0.00 0.00 57.07 56.38 2pku s TYR 101 Cb -0.19 -1.40 -0.02 0.00 0.38 0.00 0.00 41.96 40.73 2pku s TYR 101 CO 0.12 0.35 0.01 -0.80 -1.52 0.00 0.00 175.55 173.71 2pku s ASN 102 N -1.91 4.67 0.46 -0.18 -0.87 0.13 -1.31 114.94 115.91 2pku s ASN 102 Ca 0.17 -0.32 -0.23 0.00 -1.57 0.00 0.00 52.86 50.92 2pku s ASN 102 Cb -0.11 -1.82 -0.07 0.00 -0.02 0.00 0.00 41.25 39.23 2pku s ASN 102 CO 0.09 -0.03 1.16 -0.75 -2.57 0.00 0.00 177.10 175.00 2pku s LYS 103 N 1.54 3.77 0.00 -0.60 2.20 -0.21 -0.90 119.74 125.54 2pku s LYS 103 Ca 0.06 1.76 0.00 0.00 -0.36 0.00 0.00 55.97 57.43 2pku s LYS 103 Cb -0.15 -2.41 0.00 0.00 -1.51 0.00 0.00 37.83 33.77 2pku s LYS 103 CO -0.00 -0.53 0.08 1.28 -0.36 0.00 0.00 175.35 175.81