#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 0.54 -0.52 2.28 1.01 0.36 -4.89 120.40 119.17 2pku s VAL 19 Ca 0.00 -1.93 -0.31 0.00 0.00 0.00 0.00 61.98 59.74 2pku s VAL 19 Cb 0.00 -1.39 -0.12 0.00 0.00 0.00 0.00 36.38 34.87 2pku s VAL 19 CO 0.00 -0.94 2.37 -2.65 0.00 0.00 0.00 175.10 173.87 2pku n PRO 20 N 3.95 0.86 -3.98 2.72 -0.02 -1.26 -2.46 135.00 134.80 2pku n PRO 20 Ca 0.10 0.15 -0.16 0.00 -2.02 0.00 0.00 63.50 61.56 2pku n PRO 20 Cb 0.36 -2.58 -0.16 0.00 -0.02 0.00 0.00 33.50 31.11 2pku n PRO 20 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 2pku s GLY 21 N 9.18 0.23 -0.05 -1.23 0.00 0.97 -5.01 107.32 111.41 2pku s GLY 21 Ca 1.12 0.06 0.05 0.00 0.00 0.00 0.00 44.72 45.95 2pku s GLY 21 CO 0.42 0.37 -0.19 -1.59 0.00 0.00 0.00 173.10 172.10 2pku s LYS 22 N 0.67 2.43 0.02 2.90 -2.85 -1.26 0.07 119.74 121.72 2pku s LYS 22 Ca -0.07 -0.80 0.08 0.00 -1.00 0.00 0.00 55.97 54.19 2pku s LYS 22 Cb -0.10 -2.26 -0.02 0.00 -2.06 0.00 0.00 37.83 33.39 2pku s LYS 22 CO -0.01 0.55 -0.24 0.54 0.10 0.00 0.00 175.35 176.29 2pku s VAL 23 N -0.56 1.92 -1.12 1.79 0.11 -0.39 -4.94 120.40 117.20 2pku s VAL 23 Ca 0.08 -1.20 -0.12 0.00 -2.93 0.00 0.00 61.98 57.81 2pku s VAL 23 Cb -0.11 -1.63 0.23 0.00 -1.53 0.00 0.00 36.38 33.34 2pku s VAL 23 CO 0.01 0.39 1.21 -0.89 -3.33 0.00 0.00 175.10 172.48 2pku s THR 24 N -0.71 5.55 0.90 5.04 2.01 -1.26 -1.10 115.64 126.06 2pku s THR 24 Ca 0.10 -2.97 -0.12 0.00 0.31 0.00 0.00 61.69 59.00 2pku s THR 24 Cb -0.09 -4.72 0.13 0.00 0.01 0.00 0.00 72.50 67.83 2pku s THR 24 CO 0.01 -1.36 1.14 -0.76 -0.69 0.00 0.00 174.62 172.97 2pku s LEU 25 N 0.10 2.08 0.10 4.42 1.43 0.16 -4.77 118.68 122.20 2pku s LEU 25 Ca 0.34 0.94 0.08 0.00 -1.03 0.00 0.00 54.13 54.46 2pku s LEU 25 Cb -0.07 -3.28 -0.03 0.00 0.03 0.00 0.00 46.19 42.83 2pku s LEU 25 CO -0.05 -2.46 -0.21 -1.10 0.23 0.00 0.00 176.35 172.76 2pku s GLN 26 N -5.32 1.15 0.27 1.70 1.11 -1.26 0.12 119.66 117.43 2pku s GLN 26 Ca 0.64 -1.16 -0.29 0.00 0.01 0.00 0.00 55.36 54.55 2pku s GLN 26 Cb -0.14 -1.42 -0.10 0.00 -1.01 0.00 0.00 33.01 30.34 2pku s GLN 26 CO 0.53 0.33 1.26 0.15 0.01 0.00 0.00 175.29 177.57 2pku s LYS 27 N -1.87 4.43 0.63 2.91 -0.14 -1.21 -4.51 119.74 119.98 2pku s LYS 27 Ca 0.07 2.07 -0.11 0.00 -1.36 0.00 0.00 55.97 56.64 2pku s LYS 27 Cb -0.10 -3.14 0.15 0.00 -1.68 0.00 0.00 37.83 33.06 2pku s LYS 27 CO 0.04 -0.13 0.83 -3.47 -0.76 0.00 0.00 175.35 171.87 2pku n ASP 28 N 1.55 -0.06 0.23 2.83 -0.08 -1.24 -4.80 116.55 114.99 2pku n ASP 28 Ca 0.02 -1.28 0.16 0.00 -1.51 0.00 0.00 54.79 52.18 2pku n ASP 28 Cb 0.43 -0.65 0.84 0.00 2.34 0.00 0.00 41.12 44.09 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 -1.91 1.74 -0.65 -1.67 0.00 -1.96 0.95 119.26 115.76 2pku h ALA 29 Ca -0.27 -0.00 -0.19 0.00 0.00 0.00 0.00 54.91 54.44 2pku h ALA 29 Cb 0.75 0.01 -0.11 0.00 0.00 0.00 0.00 17.79 18.44 2pku h ALA 29 CO 0.19 -0.19 0.21 1.04 0.00 0.00 0.00 179.25 180.50 2pku n GLN 30 N -3.87 3.47 -2.43 0.00 3.00 -1.26 -4.90 117.38 111.38 2pku n GLN 30 Ca 0.00 -3.08 -0.15 0.00 -0.01 0.00 0.00 57.00 53.77 2pku n GLN 30 Cb 0.24 -2.14 -0.01 0.00 0.00 0.00 0.00 30.24 28.33 2pku n GLN 30 CO 0.00 0.00 0.00 -1.71 0.00 0.00 0.00 177.06 175.35 2pku n ASN 31 N -0.29 -4.43 -3.74 1.08 5.15 0.33 -4.94 115.26 108.43 2pku n ASN 31 Ca 0.38 0.14 -0.28 0.00 -0.60 0.00 0.00 54.58 54.22 2pku n ASN 31 Cb 1.31 -3.74 -0.16 0.00 -0.53 0.00 0.00 39.78 36.66 2pku n ASN 31 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 2pku s LEU 32 N -5.73 1.23 0.55 1.20 1.43 -1.26 -4.73 118.68 111.37 2pku s LEU 32 Ca 0.00 -0.83 0.25 0.00 -1.03 0.00 0.00 54.13 52.52 2pku s LEU 32 Cb -0.00 -0.61 1.48 0.00 0.03 0.00 0.00 46.19 47.08 2pku s LEU 32 CO 0.00 -0.30 2.07 0.16 0.23 0.00 0.00 176.35 178.51 2pku h ILE 33 N 6.52 0.68 -2.33 -0.59 3.07 -1.92 -3.29 117.51 119.65 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 1.12 0.83 0.00 0.00 -0.27 0.00 0.00 36.82 38.50 2pku h ILE 33 CO 0.34 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 178.05 2pku n GLY 34 N -1.52 -1.19 3.62 0.16 0.00 -1.26 -2.86 105.19 102.14 2pku n GLY 34 Ca 0.04 -0.29 -0.02 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.44 -0.72 -0.02 -0.61 -4.36 -1.26 -4.33 121.20 109.45 2pku s ILE 35 Ca 0.00 0.00 -0.20 0.00 -0.26 0.00 0.00 60.65 60.19 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 0.57 -0.55 0.24 0.00 0.00 174.94 175.20 2pku s SER 36 N 2.56 6.92 0.52 4.36 0.15 -0.83 -5.02 113.70 122.36 2pku s SER 36 Ca -0.06 1.09 0.03 0.00 0.70 0.00 0.00 55.95 57.71 2pku s SER 36 Cb -0.10 -2.35 0.00 0.00 -1.71 0.00 0.00 66.02 61.87 2pku s SER 36 CO -0.19 0.09 0.14 0.27 1.20 0.00 0.00 173.24 174.75 2pku s ILE 37 N -0.09 1.33 -0.27 6.45 -4.36 -1.26 -0.32 121.20 122.68 2pku s ILE 37 Ca 0.30 -1.82 -0.07 0.00 -0.26 0.00 0.00 60.65 58.80 2pku s ILE 37 Cb -0.18 -2.16 0.13 0.00 1.25 0.00 0.00 42.46 41.51 2pku s ILE 37 CO 0.16 0.00 0.55 -0.83 0.24 0.00 0.00 174.94 175.06 2pku s GLY 38 N -4.02 -0.65 0.09 6.27 0.00 0.12 -4.69 107.32 104.44 2pku s GLY 38 Ca 0.15 1.88 -0.27 0.00 0.00 0.00 0.00 44.72 46.49 2pku s GLY 38 CO 0.09 2.92 1.09 -0.32 0.00 0.00 0.00 173.10 176.88 2pku s GLY 39 N 2.78 -0.30 0.00 0.20 0.00 -1.26 -2.08 107.32 106.66 2pku s GLY 39 Ca 0.02 0.34 0.00 0.00 0.00 0.00 0.00 44.72 45.09 2pku s GLY 39 CO -0.17 0.05 0.00 0.61 0.00 0.00 0.00 173.10 173.58 2pku n GLY 40 N -0.48 3.64 3.64 0.20 0.00 0.30 -4.49 105.19 108.01 2pku n GLY 40 Ca -0.07 -0.39 -0.03 0.00 0.00 0.00 0.00 46.02 45.52 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 -1.84 -2.24 0.00 4.61 0.00 -1.17 -4.03 121.76 117.09 2pku s ALA 41 Ca 0.00 2.09 0.00 0.00 0.00 0.00 0.00 51.96 54.05 2pku s ALA 41 Cb 0.00 -1.68 0.00 0.00 0.00 0.00 0.00 23.12 21.44 2pku s ALA 41 CO 0.00 -0.31 0.00 0.94 0.00 0.00 0.00 175.76 176.39 2pku n GLN 42 N 3.23 0.00 0.05 0.00 -0.06 -1.26 -3.74 117.38 115.60 2pku n GLN 42 Ca -0.17 0.00 -0.04 0.00 -2.00 0.00 0.00 57.00 54.79 2pku n GLN 42 Cb 0.57 0.00 0.17 0.00 -4.06 0.00 0.00 30.24 26.92 2pku n GLN 42 CO 0.00 0.00 0.00 1.88 -0.20 0.00 0.00 177.06 178.74 2pku h TYR 43 N 0.00 0.46 -0.69 3.69 -1.99 -2.04 -3.38 116.97 113.01 2pku h TYR 43 Ca 0.00 -0.13 -0.34 0.00 2.00 0.00 0.00 58.73 60.27 2pku h TYR 43 Cb 0.00 -0.10 -0.23 0.00 2.00 0.00 0.00 36.73 38.40 2pku h TYR 43 CO 0.00 0.73 -0.70 0.00 -0.00 0.00 0.00 178.16 178.19 2pku h PRO 45 N 3.91 0.00 -6.18 0.00 0.13 -1.80 0.87 132.00 128.93 2pku h PRO 45 Ca -0.07 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.50 2pku h PRO 45 Cb 0.99 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.12 2pku h PRO 45 CO 0.36 0.28 1.34 0.00 -0.23 0.00 0.00 178.00 179.75 2pku s LEU 47 N 6.33 3.92 0.11 0.00 1.02 -1.26 -4.42 118.68 124.38 2pku s LEU 47 Ca 0.92 0.11 -0.09 0.00 0.02 0.00 0.00 54.13 55.09 2pku s LEU 47 Cb -0.36 -2.01 -0.00 0.00 0.02 0.00 0.00 46.19 43.84 2pku s LEU 47 CO 0.37 0.16 0.23 -0.72 0.02 0.00 0.00 176.35 176.41 2pku s TYR 48 N 0.48 0.19 0.61 0.29 1.13 -0.88 -3.61 117.35 115.56 2pku s TYR 48 Ca 0.05 -0.60 -0.15 0.00 -1.41 0.00 0.00 57.07 54.96 2pku s TYR 48 Cb -0.12 -0.04 -0.03 0.00 -1.10 0.00 0.00 41.96 40.67 2pku s TYR 48 CO 0.00 -0.60 1.06 0.42 -2.51 0.00 0.00 175.55 173.93 2pku s ILE 49 N -3.88 3.77 0.00 -3.49 1.01 -1.15 0.14 121.20 117.59 2pku s ILE 49 Ca 0.08 0.80 0.00 0.00 0.00 0.00 0.00 60.65 61.53 2pku s ILE 49 Cb 0.04 -3.35 0.00 0.00 0.01 0.00 0.00 42.46 39.16 2pku s ILE 49 CO -0.08 -0.53 0.00 1.33 0.00 0.00 0.00 174.94 175.66 2pku n VAL 50 N -2.20 0.00 -3.59 2.92 0.24 0.56 -4.45 118.33 111.81 2pku n VAL 50 Ca 0.09 0.00 -0.10 0.00 -2.04 0.00 0.00 64.34 62.28 2pku n VAL 50 Cb 0.53 -1.21 -0.06 0.00 -1.47 0.00 0.00 33.84 31.63 2pku n VAL 50 CO 0.00 0.00 0.00 -1.58 -2.14 0.00 0.00 176.83 173.11 2pku s GLN 51 N -1.99 0.58 0.33 7.34 2.00 -1.24 -4.09 119.66 122.58 2pku s GLN 51 Ca 0.00 0.29 0.07 0.00 -2.00 0.00 0.00 55.36 53.72 2pku s GLN 51 Cb 0.00 0.28 -0.02 0.00 0.80 0.00 0.00 33.01 34.07 2pku s GLN 51 CO 0.00 -0.15 0.40 0.08 -0.50 0.00 0.00 175.29 175.12 2pku s VAL 52 N -0.69 3.89 0.17 1.34 1.01 -1.26 -1.96 120.40 122.90 2pku s VAL 52 Ca -0.01 -1.14 0.08 0.00 0.00 0.00 0.00 61.98 60.91 2pku s VAL 52 Cb -0.02 -3.33 -0.04 0.00 0.00 0.00 0.00 36.38 32.99 2pku s VAL 52 CO -0.01 -0.17 -0.04 -0.36 0.00 0.00 0.00 175.10 174.53 2pku s PHE 53 N -2.22 2.77 0.78 5.22 0.40 -1.26 -5.00 117.98 118.67 2pku s PHE 53 Ca 0.43 -0.16 -0.11 0.00 -0.60 0.00 0.00 56.93 56.49 2pku s PHE 53 Cb -0.08 -1.35 0.06 0.00 0.51 0.00 0.00 43.02 42.16 2pku s PHE 53 CO 0.29 0.51 1.09 0.34 0.70 0.00 0.00 175.22 178.16 2pku s ASP 54 N -2.87 4.44 -1.32 1.36 2.15 -1.26 -3.35 116.67 115.82 2pku s ASP 54 Ca 0.26 1.80 0.00 0.00 0.43 0.00 0.00 52.55 55.04 2pku s ASP 54 Cb -0.09 -2.50 0.00 0.00 -0.30 0.00 0.00 42.92 40.03 2pku s ASP 54 CO 0.17 -2.07 0.00 0.59 -0.17 0.00 0.00 175.17 173.69 2pku n ASN 55 N -3.54 -5.21 -4.74 -0.34 3.02 -1.26 -4.98 115.26 98.20 2pku n ASN 55 Ca 0.09 0.31 -0.30 0.00 -0.03 0.00 0.00 54.58 54.64 2pku n ASN 55 Cb 0.53 -3.81 -0.07 0.00 -0.61 0.00 0.00 39.78 35.83 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 -2.23 4.34 0.50 3.41 -4.23 -1.21 -4.98 115.64 111.24 2pku s THR 56 Ca 0.00 -0.84 0.15 0.00 -1.18 0.00 0.00 61.69 59.82 2pku s THR 56 Cb 0.00 -3.08 0.27 0.00 1.34 0.00 0.00 72.50 71.03 2pku s THR 56 CO 0.00 0.13 2.14 1.55 -0.54 0.00 0.00 174.62 177.90 2pku h PRO 57 N 3.39 0.08 -0.17 3.99 0.13 -1.85 0.59 132.00 138.15 2pku h PRO 57 Ca -0.47 -0.00 -0.20 0.00 -0.87 0.00 0.00 66.00 64.45 2pku h PRO 57 Cb 1.16 -0.02 0.00 0.00 0.13 0.00 0.00 31.00 32.28 2pku h PRO 57 CO 0.63 0.05 -0.70 0.00 -0.23 0.00 0.00 178.00 177.75 2pku h ALA 58 N 1.96 0.42 0.00 -0.56 0.00 -1.75 -1.77 119.26 117.56 2pku h ALA 58 Ca 0.02 -0.58 -0.18 0.00 0.00 0.00 0.00 54.91 54.17 2pku h ALA 58 Cb -0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.71 2pku h ALA 58 CO -0.00 0.70 -1.18 0.00 0.00 0.00 0.00 179.25 178.76 2pku h ALA 59 N 0.68 0.63 0.00 0.00 0.00 -1.63 -2.76 119.26 116.19 2pku h ALA 59 Ca -0.03 -0.88 -0.19 0.00 0.00 0.00 0.00 54.91 53.80 2pku h ALA 59 Cb 1.31 0.16 -0.01 0.00 0.00 0.00 0.00 17.79 19.25 2pku h ALA 59 CO 0.14 1.03 -0.87 -0.07 0.00 0.00 0.00 179.25 179.49 2pku h LEU 60 N 0.00 0.24 0.11 0.00 3.38 0.13 -3.31 115.31 115.86 2pku h LEU 60 Ca -0.12 -0.20 -0.17 0.00 0.09 0.00 0.00 57.88 57.48 2pku h LEU 60 Cb 1.65 -0.07 0.01 0.00 0.09 0.00 0.00 40.66 42.34 2pku h LEU 60 CO 0.07 1.00 -0.78 0.44 0.09 0.00 0.00 178.44 179.25 2pku h ASP 61 N 0.11 0.38 -1.98 -0.43 3.32 -1.43 -3.50 116.42 112.88 2pku h ASP 61 Ca -0.04 -0.94 0.00 0.00 0.02 0.00 0.00 57.03 56.07 2pku h ASP 61 Cb 1.49 -0.12 0.00 0.00 0.22 0.00 0.00 39.33 40.92 2pku h ASP 61 CO 0.13 1.37 0.00 0.61 -1.72 0.00 0.00 179.24 179.63 2pku n GLY 62 N 1.66 0.51 1.75 2.75 0.00 -1.04 -5.05 105.19 105.77 2pku n GLY 62 Ca -0.15 -0.43 0.00 0.00 0.00 0.00 0.00 46.02 45.44 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 -0.83 0.21 -4.31 2.61 -1.04 -1.24 -5.09 114.28 104.59 2pku n THR 63 Ca 0.00 0.07 -0.34 0.00 -2.04 0.00 0.00 64.05 61.74 2pku n THR 63 Cb 0.33 -0.77 -0.10 0.00 -1.82 0.00 0.00 70.33 67.97 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 -2.00 4.26 0.00 12.58 -7.23 -1.26 -5.02 120.40 121.72 2pku s VAL 64 Ca 0.00 -0.24 0.00 0.00 -1.81 0.00 0.00 61.98 59.93 2pku s VAL 64 Cb 0.00 -2.84 0.00 0.00 0.56 0.00 0.00 36.38 34.10 2pku s VAL 64 CO 0.00 0.54 0.00 0.00 -0.31 0.00 0.00 175.10 175.33 2pku n ALA 65 N 2.89 0.00 -1.68 1.32 0.00 -1.26 -4.66 120.51 117.12 2pku n ALA 65 Ca -0.18 0.00 -0.46 0.00 0.00 0.00 0.00 53.44 52.80 2pku n ALA 65 Cb 0.53 0.00 -0.04 0.00 0.00 0.00 0.00 19.45 19.94 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 1.13 0.00 0.00 0.00 -1.26 -2.08 120.51 115.30 2pku n ALA 66 Ca 0.00 0.27 0.00 0.00 0.00 0.00 0.00 53.44 53.71 2pku n ALA 66 Cb 0.00 -2.55 0.00 0.00 0.00 0.00 0.00 19.45 16.90 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 4.43 1.12 3.91 0.00 0.00 -1.26 -5.04 105.19 108.36 2pku n GLY 67 Ca 0.22 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.97 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 -1.20 6.33 -0.29 1.61 1.11 -0.88 -4.07 116.67 119.27 2pku s ASP 68 Ca 0.00 0.78 0.03 0.00 0.18 0.00 0.00 52.55 53.54 2pku s ASP 68 Cb 0.00 -2.18 0.07 0.00 1.07 0.00 0.00 42.92 41.89 2pku s ASP 68 CO 0.00 -0.42 -0.05 -0.70 1.18 0.00 0.00 175.17 175.18 2pku s GLU 69 N -4.35 2.01 0.30 8.23 2.12 -0.66 -2.92 118.70 123.43 2pku s GLU 69 Ca 0.45 -1.52 -0.29 0.00 0.36 0.00 0.00 54.97 53.97 2pku s GLU 69 Cb -0.10 -3.02 -0.10 0.00 0.26 0.00 0.00 34.13 31.17 2pku s GLU 69 CO 0.39 -0.70 1.23 -1.50 -0.54 0.00 0.00 175.26 174.14 2pku s ILE 70 N 1.05 3.06 -0.31 -3.70 2.07 -1.24 -0.74 121.20 121.38 2pku s ILE 70 Ca -0.02 1.04 0.12 0.00 -1.41 0.00 0.00 60.65 60.38 2pku s ILE 70 Cb -0.20 -3.66 0.38 0.00 0.13 0.00 0.00 42.46 39.11 2pku s ILE 70 CO -0.06 0.24 1.47 1.07 -1.91 0.00 0.00 174.94 175.76 2pku n THR 71 N 1.14 0.00 0.00 4.00 5.66 0.19 -4.45 114.28 120.83 2pku n THR 71 Ca 0.00 -0.92 0.00 0.00 -3.05 0.00 0.00 64.05 60.08 2pku n THR 71 Cb 0.43 0.96 0.00 0.00 -1.55 0.00 0.00 70.33 70.17 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 -1.44 1.97 3.36 1.09 0.00 -1.18 -3.91 105.19 105.08 2pku n GLY 72 Ca -0.17 -0.45 -0.08 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 -0.41 -1.62 1.61 1.01 0.63 -1.03 120.40 118.59 2pku s VAL 73 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 61.98 62.09 2pku s VAL 73 Cb 0.00 -0.73 0.00 0.00 0.00 0.00 0.00 36.38 35.65 2pku s VAL 73 CO 0.00 0.04 0.00 0.59 0.00 0.00 0.00 175.10 175.73 2pku n ASN 74 N 4.91 -5.36 0.00 3.32 3.02 0.33 -1.09 115.26 120.40 2pku n ASN 74 Ca -0.15 0.07 0.00 0.00 -0.03 0.00 0.00 54.58 54.47 2pku n ASN 74 Cb 0.52 -4.50 0.00 0.00 -0.61 0.00 0.00 39.78 35.19 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 -0.92 2.93 3.81 7.41 0.00 -1.26 -5.01 105.19 112.16 2pku n GLY 75 Ca -0.22 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.50 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 -0.03 1.96 -0.01 1.61 0.52 -0.25 -5.06 118.95 117.69 2pku s ARG 76 Ca 0.00 0.52 -0.02 0.00 -0.52 0.00 0.00 55.73 55.71 2pku s ARG 76 Cb 0.00 -1.91 -0.04 0.00 0.52 0.00 0.00 34.95 33.52 2pku s ARG 76 CO 0.00 -1.68 0.15 -1.54 0.02 0.00 0.00 175.30 172.25 2pku s SER 77 N -4.01 6.16 0.00 0.23 1.04 -1.26 -0.27 113.70 115.59 2pku s SER 77 Ca 0.61 0.29 0.00 0.00 0.48 0.00 0.00 55.95 57.33 2pku s SER 77 Cb -0.14 -1.89 0.00 0.00 0.10 0.00 0.00 66.02 64.09 2pku s SER 77 CO 0.54 0.27 0.32 2.30 0.98 0.00 0.00 173.24 177.65 2pku n ILE 78 N 1.06 0.00 0.22 -1.02 -6.64 -1.25 -4.68 119.36 107.04 2pku n ILE 78 Ca -0.12 -0.46 0.10 0.00 -1.77 0.00 0.00 62.75 60.50 2pku n ILE 78 Cb 0.53 1.06 0.65 0.00 -1.44 0.00 0.00 39.64 40.43 2pku n ILE 78 CO 0.00 0.00 0.00 0.50 -1.77 0.00 0.00 176.55 175.28 2pku h LYS 79 N 0.00 0.00 0.00 6.28 3.64 -1.88 -1.96 116.57 122.64 2pku h LYS 79 Ca 0.00 -0.00 -0.17 0.00 -1.27 0.00 0.00 60.65 59.21 2pku h LYS 79 Cb 0.03 -0.00 -0.03 0.00 -0.41 0.00 0.00 32.23 31.82 2pku h LYS 79 CO 0.00 0.00 -1.42 0.41 -2.27 0.00 0.00 179.45 176.17 2pku n GLY 80 N -1.56 -1.19 3.81 5.01 0.00 -1.26 -4.81 105.19 105.19 2pku n GLY 80 Ca -0.01 -0.11 -0.31 0.00 0.00 0.00 0.00 46.02 45.59 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 -2.90 2.71 0.54 1.61 1.02 -0.74 -5.05 119.74 116.92 2pku s LYS 81 Ca -0.03 0.98 -0.05 0.00 0.02 0.00 0.00 55.97 56.90 2pku s LYS 81 Cb 0.09 -1.96 -0.00 0.00 -0.52 0.00 0.00 37.83 35.43 2pku s LYS 81 CO 0.81 -1.27 0.83 0.99 -0.92 0.00 0.00 175.35 175.79 2pku s THR 82 N -3.02 4.02 0.32 2.17 2.01 -1.26 -4.85 115.64 115.03 2pku s THR 82 Ca 0.59 -0.04 0.06 0.00 0.31 0.00 0.00 61.69 62.61 2pku s THR 82 Cb -0.15 -3.56 0.31 0.00 0.01 0.00 0.00 72.50 69.11 2pku s THR 82 CO 0.55 -0.54 1.83 0.50 -0.69 0.00 0.00 174.62 176.27 2pku h LYS 83 N 0.03 0.77 -0.25 4.92 3.64 -1.79 0.60 116.57 124.50 2pku h LYS 83 Ca -0.46 -0.05 -0.13 0.00 -1.27 0.00 0.00 60.65 58.75 2pku h LYS 83 Cb 1.24 -0.17 -0.01 0.00 -0.41 0.00 0.00 32.23 32.88 2pku h LYS 83 CO 0.60 0.51 -0.38 -0.24 -2.27 0.00 0.00 179.45 177.67 2pku h VAL 84 N 0.80 1.30 0.02 2.00 3.04 -1.92 -1.77 116.25 119.70 2pku h VAL 84 Ca 0.51 -1.53 -0.00 0.00 -1.01 0.00 0.00 66.70 64.66 2pku h VAL 84 Cb 0.74 1.52 0.00 0.00 -2.01 0.00 0.00 31.29 31.54 2pku h VAL 84 CO -0.28 0.49 -0.01 -0.33 -1.01 0.00 0.00 177.57 176.43 2pku h GLU 85 N 0.47 -0.02 -0.08 4.17 4.39 -1.33 -2.41 114.58 119.77 2pku h GLU 85 Ca 0.04 0.00 0.00 0.00 0.34 0.00 0.00 59.36 59.75 2pku h GLU 85 Cb 0.88 0.01 -0.00 0.00 -0.10 0.00 0.00 28.75 29.53 2pku h GLU 85 CO 0.08 0.40 0.05 0.28 -1.16 0.00 0.00 179.01 178.66 2pku h VAL 86 N -0.45 1.03 0.15 3.13 2.07 -1.06 0.14 116.25 121.25 2pku h VAL 86 Ca -0.00 -0.07 0.02 0.00 0.82 0.00 0.00 66.70 67.47 2pku h VAL 86 Cb 0.44 0.94 -0.04 0.00 -1.52 0.00 0.00 31.29 31.10 2pku h VAL 86 CO 0.00 0.03 -0.40 0.00 0.02 0.00 0.00 177.57 177.23 2pku h ALA 87 N 1.01 -0.71 -0.15 1.67 0.00 -1.38 -0.74 119.26 118.97 2pku h ALA 87 Ca 0.03 -0.07 -0.00 0.00 0.00 0.00 0.00 54.91 54.86 2pku h ALA 87 Cb 0.00 0.65 -0.01 0.00 0.00 0.00 0.00 17.79 18.44 2pku h ALA 87 CO -0.01 -0.96 0.07 -0.22 0.00 0.00 0.00 179.25 178.13 2pku h LYS 88 N -0.65 0.20 0.51 0.00 3.64 -1.37 -2.40 116.57 116.51 2pku h LYS 88 Ca 0.02 -0.02 -0.02 0.00 -1.27 0.00 0.00 60.65 59.36 2pku h LYS 88 Cb 0.66 -0.04 0.00 0.00 -0.41 0.00 0.00 32.23 32.44 2pku h LYS 88 CO -0.22 0.16 -0.24 1.98 -2.27 0.00 0.00 179.45 178.86 2pku h MET 89 N 0.21 -0.66 -0.55 1.90 4.05 0.17 -0.73 114.93 119.33 2pku h MET 89 Ca 0.05 0.04 0.06 0.00 -0.28 0.00 0.00 59.70 59.58 2pku h MET 89 Cb 0.03 0.15 -0.05 0.00 -0.80 0.00 0.00 31.60 30.92 2pku h MET 89 CO -0.01 -0.39 0.26 0.82 0.23 0.00 0.00 176.91 177.83 2pku h ILE 90 N -0.79 0.92 0.00 1.77 1.08 -0.94 0.43 117.51 119.98 2pku h ILE 90 Ca -0.07 -0.17 -0.02 0.00 -0.39 0.00 0.00 64.86 64.21 2pku h ILE 90 Cb 0.57 0.37 -0.00 0.00 -3.07 0.00 0.00 36.82 34.69 2pku h ILE 90 CO 0.11 0.09 -0.11 1.56 -0.69 0.00 0.00 178.15 179.12 2pku h GLN 91 N 0.50 0.00 0.14 2.37 4.20 -1.37 -2.31 115.11 118.64 2pku h GLN 91 Ca 0.25 0.00 -0.28 0.00 0.06 0.00 0.00 58.65 58.68 2pku h GLN 91 Cb 0.19 0.00 0.01 0.00 0.30 0.00 0.00 27.48 27.98 2pku h GLN 91 CO -0.19 0.11 -1.25 0.93 -0.67 0.00 0.00 178.83 177.75 2pku h GLU 92 N 0.00 0.32 -7.02 1.46 5.08 0.47 -3.46 114.58 111.43 2pku h GLU 92 Ca -0.00 -0.53 -0.56 0.00 -1.00 0.00 0.00 59.36 57.27 2pku h GLU 92 Cb 0.23 0.19 0.15 0.00 0.50 0.00 0.00 28.75 29.82 2pku h GLU 92 CO 0.01 1.25 0.52 0.28 -1.00 0.00 0.00 179.01 180.07 2pku n VAL 93 N -3.58 4.05 -4.40 3.13 0.31 -0.02 -5.03 118.33 112.80 2pku n VAL 93 Ca -0.09 -0.50 -0.21 0.00 -0.01 0.00 0.00 64.34 63.52 2pku n VAL 93 Cb 1.02 -1.56 -0.13 0.00 -0.91 0.00 0.00 33.84 32.25 2pku n VAL 93 CO 0.00 0.00 0.00 -0.54 -1.32 0.00 0.00 176.83 174.97 2pku s LYS 94 N -2.96 1.02 1.92 5.55 -0.14 -1.26 -4.99 119.74 118.89 2pku s LYS 94 Ca 0.74 -0.81 0.00 0.00 -1.36 0.00 0.00 55.97 54.54 2pku s LYS 94 Cb -0.41 -1.06 0.00 0.00 -1.68 0.00 0.00 37.83 34.68 2pku s LYS 94 CO 0.47 0.26 0.00 0.41 -0.76 0.00 0.00 175.35 175.73 2pku n GLY 95 N 1.85 -1.28 3.55 -3.33 0.00 -1.26 -4.70 105.19 100.02 2pku n GLY 95 Ca -0.18 -1.36 -0.26 0.00 0.00 0.00 0.00 46.02 44.22 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 1.87 -0.10 1.61 -1.05 -1.26 -3.33 118.70 116.45 2pku s GLU 96 Ca 0.00 1.00 -0.27 0.00 -0.15 0.00 0.00 54.97 55.55 2pku s GLU 96 Cb 0.00 -4.67 -0.02 0.00 -0.44 0.00 0.00 34.13 28.99 2pku s GLU 96 CO 0.00 -3.80 0.86 0.54 0.95 0.00 0.00 175.26 173.81 2pku s VAL 97 N 13.37 4.90 -0.02 1.83 0.11 0.32 -4.81 120.40 136.10 2pku s VAL 97 Ca 0.95 1.75 -0.03 0.00 -2.93 0.00 0.00 61.98 61.73 2pku s VAL 97 Cb -0.15 -4.19 -0.04 0.00 -1.53 0.00 0.00 36.38 30.47 2pku s VAL 97 CO 0.18 0.10 0.16 -0.89 -3.33 0.00 0.00 175.10 171.32 2pku s THR 98 N 1.59 5.33 -0.02 5.04 2.01 -1.26 0.40 115.64 128.73 2pku s THR 98 Ca 0.43 -0.17 0.00 0.00 0.31 0.00 0.00 61.69 62.26 2pku s THR 98 Cb -0.18 -3.47 0.03 0.00 0.01 0.00 0.00 72.50 68.88 2pku s THR 98 CO 0.18 0.35 0.02 -0.63 -0.69 0.00 0.00 174.62 173.85 2pku s ILE 99 N -1.28 -0.02 -0.53 1.82 1.09 -0.26 -0.51 121.20 121.51 2pku s ILE 99 Ca 0.26 0.17 -0.19 0.00 -1.10 0.00 0.00 60.65 59.79 2pku s ILE 99 Cb -0.12 -0.10 0.08 0.00 -1.06 0.00 0.00 42.46 41.25 2pku s ILE 99 CO 0.17 0.09 0.63 -1.00 -0.10 0.00 0.00 174.94 174.72 2pku s HIS 100 N 0.93 3.06 0.36 3.97 3.76 -0.19 -1.26 115.29 125.90 2pku s HIS 100 Ca -0.08 -0.73 0.08 0.00 -0.15 0.00 0.00 55.06 54.18 2pku s HIS 100 Cb -0.11 -3.66 -0.03 0.00 1.11 0.00 0.00 32.58 29.88 2pku s HIS 100 CO -0.02 -1.10 0.23 1.52 -0.85 0.00 0.00 174.74 174.52 2pku s TYR 101 N 2.53 2.76 -0.15 1.40 -0.85 0.11 0.55 117.35 123.70 2pku s TYR 101 Ca 0.13 -0.39 -0.00 0.00 -0.52 0.00 0.00 57.07 56.28 2pku s TYR 101 Cb -0.22 -1.80 0.03 0.00 0.38 0.00 0.00 41.96 40.36 2pku s TYR 101 CO 0.09 0.21 -0.09 -0.80 -1.52 0.00 0.00 175.55 173.44 2pku s ASN 102 N -3.94 2.66 0.14 -0.18 0.01 0.08 -0.02 114.94 113.68 2pku s ASN 102 Ca 0.41 -0.53 -0.30 0.00 -0.71 0.00 0.00 52.86 51.72 2pku s ASN 102 Cb -0.03 -0.99 -0.07 0.00 0.41 0.00 0.00 41.25 40.57 2pku s ASN 102 CO 0.25 -0.13 1.05 -0.54 -1.51 0.00 0.00 177.10 176.22 2pku s LYS 103 N 1.59 4.63 0.00 -0.60 1.02 -1.03 -1.65 119.74 123.70 2pku s LYS 103 Ca 0.03 1.61 0.00 0.00 0.02 0.00 0.00 55.97 57.63 2pku s LYS 103 Cb -0.14 -3.32 0.00 0.00 -0.52 0.00 0.00 37.83 33.85 2pku s LYS 103 CO -0.09 0.11 0.26 1.28 -0.92 0.00 0.00 175.35 175.99