#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 1.98 0.59 2.28 0.11 -0.95 -4.99 120.40 119.42 2pku s VAL 19 Ca 0.00 -1.66 -0.18 0.00 -2.93 0.00 0.00 61.98 57.21 2pku s VAL 19 Cb 0.00 -2.21 -0.03 0.00 -1.53 0.00 0.00 36.38 32.60 2pku s VAL 19 CO 0.00 -0.18 1.14 -2.16 -3.33 0.00 0.00 175.10 170.57 2pku s PRO 20 N 1.16 3.09 -0.09 1.54 0.04 -1.26 -1.84 135.00 137.63 2pku s PRO 20 Ca -0.04 1.57 -0.30 0.00 0.04 0.00 0.00 61.00 62.28 2pku s PRO 20 Cb -0.19 -1.97 0.11 0.00 0.04 0.00 0.00 34.50 32.48 2pku s PRO 20 CO -0.07 -1.05 0.91 0.20 0.04 0.00 0.00 177.00 177.04 2pku s GLY 21 N -2.01 -0.38 -0.04 0.56 0.00 0.15 -4.92 107.32 100.68 2pku s GLY 21 Ca 0.72 1.56 0.01 0.00 0.00 0.00 0.00 44.72 47.00 2pku s GLY 21 CO 0.33 0.76 -0.03 -1.59 0.00 0.00 0.00 173.10 172.57 2pku s LYS 22 N -1.87 0.68 -0.10 2.90 0.00 -1.26 0.99 119.74 121.08 2pku s LYS 22 Ca -0.00 -0.05 0.02 0.00 0.00 0.00 0.00 55.97 55.93 2pku s LYS 22 Cb -0.01 -0.74 -0.02 0.00 0.00 0.00 0.00 37.83 37.07 2pku s LYS 22 CO -0.01 -0.10 -0.16 0.54 0.00 0.00 0.00 175.35 175.62 2pku s VAL 23 N 0.95 2.79 -0.80 1.79 0.11 -0.87 -4.93 120.40 119.44 2pku s VAL 23 Ca -0.11 -0.78 -0.19 0.00 -2.93 0.00 0.00 61.98 57.98 2pku s VAL 23 Cb -0.14 -2.12 0.13 0.00 -1.53 0.00 0.00 36.38 32.72 2pku s VAL 23 CO -0.00 0.55 0.96 -0.89 -3.33 0.00 0.00 175.10 172.39 2pku s THR 24 N 0.01 4.82 0.51 5.04 2.01 -1.26 -1.58 115.64 125.19 2pku s THR 24 Ca -0.05 -1.41 0.00 0.00 0.31 0.00 0.00 61.69 60.54 2pku s THR 24 Cb -0.15 -4.66 0.01 0.00 0.01 0.00 0.00 72.50 67.72 2pku s THR 24 CO 0.05 -1.35 0.74 -0.76 -0.69 0.00 0.00 174.62 172.60 2pku s LEU 25 N 2.51 3.44 -0.17 4.42 1.43 0.23 -4.80 118.68 125.74 2pku s LEU 25 Ca 0.24 0.18 -0.01 0.00 -1.03 0.00 0.00 54.13 53.52 2pku s LEU 25 Cb -0.11 -3.05 -0.00 0.00 0.03 0.00 0.00 46.19 43.05 2pku s LEU 25 CO -0.03 -0.94 -0.14 -1.10 0.23 0.00 0.00 176.35 174.37 2pku s GLN 26 N -4.69 3.23 0.81 1.70 1.11 -1.26 0.41 119.66 120.97 2pku s GLN 26 Ca 0.53 -0.73 -0.13 0.00 0.01 0.00 0.00 55.36 55.04 2pku s GLN 26 Cb -0.10 -2.70 0.08 0.00 -1.01 0.00 0.00 33.01 29.29 2pku s GLN 26 CO 0.39 -0.04 1.19 0.15 0.01 0.00 0.00 175.29 176.99 2pku s LYS 27 N 0.98 1.66 0.20 2.91 -0.14 -1.23 -4.71 119.74 119.40 2pku s LYS 27 Ca -0.02 1.70 -0.01 0.00 -1.36 0.00 0.00 55.97 56.28 2pku s LYS 27 Cb -0.15 -1.78 0.04 0.00 -1.68 0.00 0.00 37.83 34.26 2pku s LYS 27 CO -0.02 -2.19 0.28 -0.40 -0.76 0.00 0.00 175.35 172.26 2pku n ASP 28 N -3.35 0.31 0.19 2.83 5.68 -1.26 -4.87 116.55 116.09 2pku n ASP 28 Ca 0.13 -1.28 0.12 0.00 -0.50 0.00 0.00 54.79 53.27 2pku n ASP 28 Cb 0.51 -0.18 0.69 0.00 -1.14 0.00 0.00 41.12 40.99 2pku n ASP 28 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2pku h ALA 29 N -0.68 2.07 -0.74 2.12 0.00 -1.96 -0.18 119.26 119.88 2pku h ALA 29 Ca -0.09 -0.01 -0.29 0.00 0.00 0.00 0.00 54.91 54.52 2pku h ALA 29 Cb 0.32 0.01 -0.17 0.00 0.00 0.00 0.00 17.79 17.95 2pku h ALA 29 CO 0.09 -0.19 0.37 1.04 0.00 0.00 0.00 179.25 180.56 2pku n GLN 30 N -4.38 2.94 -2.70 0.00 1.13 -1.26 -4.89 117.38 108.22 2pku n GLN 30 Ca 0.01 -2.69 -0.08 0.00 -1.94 0.00 0.00 57.00 52.30 2pku n GLN 30 Cb 0.24 -2.09 -0.01 0.00 0.11 0.00 0.00 30.24 28.49 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 -0.41 -1.98 -3.83 1.08 6.94 -0.08 -4.88 115.26 112.11 2pku n ASN 31 Ca 0.42 0.23 -0.30 0.00 -0.02 0.00 0.00 54.58 54.92 2pku n ASN 31 Cb 1.37 -1.77 -0.15 0.00 -2.36 0.00 0.00 39.78 36.87 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 -5.42 2.84 0.56 -4.53 1.43 -1.26 -4.56 118.68 107.73 2pku s LEU 32 Ca 0.09 -1.67 0.27 0.00 -1.03 0.00 0.00 54.13 51.79 2pku s LEU 32 Cb -0.05 -1.07 1.48 0.00 0.03 0.00 0.00 46.19 46.57 2pku s LEU 32 CO 0.11 -0.38 2.00 0.16 0.23 0.00 0.00 176.35 178.46 2pku h ILE 33 N 6.54 0.58 -1.68 -0.59 3.07 -1.89 -3.37 117.51 120.17 2pku h ILE 33 Ca -0.12 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.29 2pku h ILE 33 Cb 1.03 0.73 0.00 0.00 -0.27 0.00 0.00 36.82 38.31 2pku h ILE 33 CO 0.47 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 178.18 2pku n GLY 34 N -1.56 0.05 3.62 0.16 0.00 -1.26 -2.98 105.19 103.22 2pku n GLY 34 Ca 0.08 -0.39 -0.07 0.00 0.00 0.00 0.00 46.02 45.64 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 -1.49 -0.06 -0.03 -0.61 -4.36 -1.26 -3.25 121.20 110.15 2pku s ILE 35 Ca 0.00 0.01 -0.15 0.00 -0.26 0.00 0.00 60.65 60.24 2pku s ILE 35 Cb 0.00 -0.98 -0.05 0.00 1.25 0.00 0.00 42.46 42.68 2pku s ILE 35 CO 0.00 0.00 0.41 -0.55 0.24 0.00 0.00 174.94 175.05 2pku s SER 36 N 1.70 6.77 0.04 4.36 0.15 -0.99 -5.01 113.70 120.72 2pku s SER 36 Ca -0.10 0.92 0.04 0.00 0.70 0.00 0.00 55.95 57.51 2pku s SER 36 Cb -0.06 -2.25 -0.02 0.00 -1.71 0.00 0.00 66.02 61.98 2pku s SER 36 CO -0.20 0.27 -0.11 0.27 1.20 0.00 0.00 173.24 174.67 2pku s ILE 37 N -0.74 0.83 0.17 6.45 -4.36 -1.26 -0.14 121.20 122.15 2pku s ILE 37 Ca 0.24 -0.95 -0.07 0.00 -0.26 0.00 0.00 60.65 59.60 2pku s ILE 37 Cb -0.16 -0.80 -0.06 0.00 1.25 0.00 0.00 42.46 42.69 2pku s ILE 37 CO 0.12 -0.13 0.45 -0.83 0.24 0.00 0.00 174.94 174.79 2pku s GLY 38 N -1.21 2.26 0.90 6.27 0.00 0.23 -4.91 107.32 110.86 2pku s GLY 38 Ca -0.02 -0.43 -0.12 0.00 0.00 0.00 0.00 44.72 44.15 2pku s GLY 38 CO 0.01 -0.32 1.09 -0.32 0.00 0.00 0.00 173.10 173.56 2pku s GLY 39 N -2.35 1.61 -0.36 0.20 0.00 -1.26 -1.83 107.32 103.34 2pku s GLY 39 Ca 0.43 -0.08 0.06 0.00 0.00 0.00 0.00 44.72 45.12 2pku s GLY 39 CO 0.23 0.41 0.53 -0.32 0.00 0.00 0.00 173.10 173.95 2pku s GLY 40 N -3.43 -0.90 0.18 0.20 0.00 -1.26 -4.59 107.32 97.52 2pku s GLY 40 Ca 0.63 0.15 0.00 0.00 0.00 0.00 0.00 44.72 45.51 2pku s GLY 40 CO 0.57 3.38 0.00 0.00 0.00 0.00 0.00 173.10 177.05 2pku n ALA 41 N 4.76 0.96 -0.10 3.20 0.00 0.31 -4.15 120.51 125.48 2pku n ALA 41 Ca 0.08 0.00 -0.16 0.00 0.00 0.00 0.00 53.44 53.36 2pku n ALA 41 Cb 0.53 0.00 -0.06 0.00 0.00 0.00 0.00 19.45 19.92 2pku n ALA 41 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 2pku n GLN 42 N -2.92 0.54 -1.16 0.00 6.02 -1.26 -4.50 117.38 114.11 2pku n GLN 42 Ca 0.00 0.33 -0.21 0.00 -0.01 0.00 0.00 57.00 57.11 2pku n GLN 42 Cb 0.00 -1.54 0.19 0.00 1.02 0.00 0.00 30.24 29.91 2pku n GLN 42 CO 0.00 0.00 0.00 0.66 -1.01 0.00 0.00 177.06 176.71 2pku n TYR 43 N -4.42 2.88 -3.53 1.08 4.02 -1.26 -4.86 117.16 111.08 2pku n TYR 43 Ca -0.28 -1.71 0.03 0.00 -0.01 0.00 0.00 57.90 55.93 2pku n TYR 43 Cb 0.61 -0.89 -0.06 0.00 -0.02 0.00 0.00 39.34 38.99 2pku n TYR 43 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 176.86 175.85 2pku n PRO 45 N 3.41 0.08 -3.74 0.00 -0.04 -1.26 0.12 135.00 133.56 2pku n PRO 45 Ca -0.14 0.25 -0.10 0.00 -0.04 0.00 0.00 63.50 63.47 2pku n PRO 45 Cb 0.56 -1.63 -0.04 0.00 -0.04 0.00 0.00 33.50 32.35 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 -2.88 1.52 0.24 0.00 2.96 -1.26 -4.05 118.68 115.21 2pku s LEU 47 Ca 0.09 1.14 -0.13 0.00 -0.22 0.00 0.00 54.13 55.01 2pku s LEU 47 Cb -0.01 -3.30 -0.00 0.00 0.50 0.00 0.00 46.19 43.38 2pku s LEU 47 CO -0.03 -3.20 0.48 -0.31 -1.32 0.00 0.00 176.35 171.97 2pku s TYR 48 N -2.98 0.31 0.24 5.38 2.02 -0.76 -4.49 117.35 117.08 2pku s TYR 48 Ca 0.66 -0.68 0.08 0.00 -0.37 0.00 0.00 57.07 56.76 2pku s TYR 48 Cb -0.18 0.20 -0.04 0.00 -0.40 0.00 0.00 41.96 41.54 2pku s TYR 48 CO 0.58 -0.98 0.06 0.42 -1.57 0.00 0.00 175.55 174.06 2pku s ILE 49 N -4.00 3.83 0.02 2.71 1.01 -1.23 0.73 121.20 124.27 2pku s ILE 49 Ca 0.21 -1.65 -0.02 0.00 0.00 0.00 0.00 60.65 59.19 2pku s ILE 49 Cb -0.01 -3.03 -0.01 0.00 0.01 0.00 0.00 42.46 39.43 2pku s ILE 49 CO 0.08 -0.31 -0.04 0.52 0.00 0.00 0.00 174.94 175.18 2pku n VAL 50 N -0.82 0.75 -3.85 2.92 0.31 0.80 -4.45 118.33 113.99 2pku n VAL 50 Ca -0.07 0.25 -0.03 0.00 -0.01 0.00 0.00 64.34 64.48 2pku n VAL 50 Cb 0.58 -1.48 0.02 0.00 -0.91 0.00 0.00 33.84 32.05 2pku n VAL 50 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pku n GLN 51 N -3.20 0.58 -4.35 5.55 10.64 -1.25 -3.72 117.38 121.64 2pku n GLN 51 Ca -0.02 -1.32 -0.25 0.00 -1.83 0.00 0.00 57.00 53.58 2pku n GLN 51 Cb 0.06 1.80 -0.09 0.00 -0.86 0.00 0.00 30.24 31.15 2pku n GLN 51 CO 0.00 0.00 0.00 0.08 -1.83 0.00 0.00 177.06 175.31 2pku s VAL 52 N -2.11 2.62 0.13 -0.39 1.01 -1.26 -2.34 120.40 118.07 2pku s VAL 52 Ca 0.21 -1.99 0.04 0.00 0.00 0.00 0.00 61.98 60.23 2pku s VAL 52 Cb -0.03 -2.78 -0.04 0.00 0.00 0.00 0.00 36.38 33.54 2pku s VAL 52 CO 0.05 -0.21 0.14 -0.36 0.00 0.00 0.00 175.10 174.72 2pku s PHE 53 N -2.52 3.22 0.50 5.22 0.40 -1.20 -5.01 117.98 118.59 2pku s PHE 53 Ca 0.34 0.04 -0.20 0.00 -0.60 0.00 0.00 56.93 56.52 2pku s PHE 53 Cb -0.00 -1.57 -0.08 0.00 0.51 0.00 0.00 43.02 41.87 2pku s PHE 53 CO 0.19 0.52 1.04 0.34 0.70 0.00 0.00 175.22 178.01 2pku s ASP 54 N -2.89 6.30 -1.81 1.36 2.15 -1.26 -3.44 116.67 117.08 2pku s ASP 54 Ca 0.31 1.91 0.00 0.00 0.43 0.00 0.00 52.55 55.20 2pku s ASP 54 Cb -0.11 -2.56 0.00 0.00 -0.30 0.00 0.00 42.92 39.96 2pku s ASP 54 CO 0.24 -0.81 0.00 0.59 -0.17 0.00 0.00 175.17 175.02 2pku n ASN 55 N -1.09 -5.57 -4.62 -0.34 3.02 -1.26 -4.99 115.26 100.41 2pku n ASN 55 Ca 0.09 0.13 -0.28 0.00 -0.03 0.00 0.00 54.58 54.49 2pku n ASN 55 Cb 0.53 -4.66 -0.09 0.00 -0.61 0.00 0.00 39.78 34.95 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 -2.91 3.57 0.45 3.41 -4.23 -1.22 -4.99 115.64 109.72 2pku s THR 56 Ca 0.00 -1.34 0.13 0.00 -1.18 0.00 0.00 61.69 59.30 2pku s THR 56 Cb 0.00 -2.74 0.30 0.00 1.34 0.00 0.00 72.50 71.41 2pku s THR 56 CO 0.00 -0.00 2.04 1.55 -0.54 0.00 0.00 174.62 177.67 2pku h PRO 57 N 3.14 0.32 -0.43 3.99 0.13 -1.84 0.24 132.00 137.56 2pku h PRO 57 Ca -0.48 -0.02 -0.15 0.00 -0.87 0.00 0.00 66.00 64.49 2pku h PRO 57 Cb 1.19 -0.07 -0.01 0.00 0.13 0.00 0.00 31.00 32.23 2pku h PRO 57 CO 0.56 0.21 -0.30 0.00 -0.23 0.00 0.00 178.00 178.24 2pku h ALA 58 N 1.78 0.61 0.01 -0.56 0.00 -1.82 -1.75 119.26 117.53 2pku h ALA 58 Ca 0.17 -0.42 -0.02 0.00 0.00 0.00 0.00 54.91 54.64 2pku h ALA 58 Cb 0.27 -0.14 0.00 0.00 0.00 0.00 0.00 17.79 17.92 2pku h ALA 58 CO -0.04 0.66 -0.09 0.00 0.00 0.00 0.00 179.25 179.78 2pku h ALA 59 N 0.81 -0.00 -0.70 0.00 0.00 -1.57 -3.02 119.26 114.79 2pku h ALA 59 Ca 0.08 -0.48 0.09 0.00 0.00 0.00 0.00 54.91 54.60 2pku h ALA 59 Cb 0.89 0.01 -0.04 0.00 0.00 0.00 0.00 17.79 18.65 2pku h ALA 59 CO 0.08 0.01 0.46 -0.07 0.00 0.00 0.00 179.25 179.73 2pku h LEU 60 N -0.84 0.55 0.37 0.00 3.38 -0.63 -2.67 115.31 115.48 2pku h LEU 60 Ca -0.01 0.01 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 2pku h LEU 60 Cb 0.99 -0.11 0.00 0.00 0.09 0.00 0.00 40.66 41.64 2pku h LEU 60 CO 0.02 0.34 -0.18 -0.78 0.09 0.00 0.00 178.44 177.93 2pku h ASP 61 N 0.61 -0.42 -1.25 -0.43 3.58 -1.40 -3.50 116.42 113.61 2pku h ASP 61 Ca 0.32 -0.14 0.00 0.00 0.42 0.00 0.00 57.03 57.63 2pku h ASP 61 Cb 0.43 0.11 0.00 0.00 1.72 0.00 0.00 39.33 41.59 2pku h ASP 61 CO -0.11 -0.05 0.00 0.61 -2.88 0.00 0.00 179.24 176.81 2pku n GLY 62 N -0.33 0.18 2.08 -0.78 0.00 -1.01 -5.07 105.19 100.26 2pku n GLY 62 Ca -0.10 -0.45 0.00 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.26 0.00 -3.17 2.61 -1.04 -1.26 -5.12 114.28 106.04 2pku n THR 63 Ca 0.00 0.00 -0.39 0.00 -2.04 0.00 0.00 64.05 61.62 2pku n THR 63 Cb 0.05 -0.02 -0.06 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 -1.35 4.60 0.00 12.58 -7.23 -1.26 -5.03 120.40 122.71 2pku s VAL 64 Ca 0.00 1.39 0.00 0.00 -1.81 0.00 0.00 61.98 61.56 2pku s VAL 64 Cb 0.00 -3.99 0.00 0.00 0.56 0.00 0.00 36.38 32.95 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 1.67 0.00 -1.75 1.32 0.00 -1.26 -4.78 120.51 115.70 2pku n ALA 65 Ca -0.09 0.00 -0.42 0.00 0.00 0.00 0.00 53.44 52.94 2pku n ALA 65 Cb 0.50 0.00 -0.01 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 2.29 0.00 0.00 0.00 -1.24 -2.65 120.51 115.91 2pku n ALA 66 Ca 0.00 0.36 0.00 0.00 0.00 0.00 0.00 53.44 53.80 2pku n ALA 66 Cb 0.00 -2.42 0.00 0.00 0.00 0.00 0.00 19.45 17.03 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 1.25 3.09 3.69 0.00 0.00 -1.26 -5.01 105.19 106.94 2pku n GLY 67 Ca 0.05 -0.90 -0.34 0.00 0.00 0.00 0.00 46.02 44.83 2pku n GLY 67 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 2pku n ASP 68 N 0.99 1.14 -4.09 1.61 8.00 -1.08 -4.61 116.55 118.51 2pku n ASP 68 Ca 0.00 0.62 -0.33 0.00 0.71 0.00 0.00 54.79 55.79 2pku n ASP 68 Cb 0.00 -1.51 -0.14 0.00 -0.02 0.00 0.00 41.12 39.45 2pku n ASP 68 CO 0.00 0.00 0.00 -0.70 -0.39 0.00 0.00 177.20 176.11 2pku s GLU 69 N -3.99 2.05 0.46 -1.24 2.12 -0.53 -3.53 118.70 114.05 2pku s GLU 69 Ca 0.75 -1.54 -0.23 0.00 0.36 0.00 0.00 54.97 54.31 2pku s GLU 69 Cb -0.30 -3.16 -0.07 0.00 0.26 0.00 0.00 34.13 30.85 2pku s GLU 69 CO 0.49 -0.76 1.15 -1.50 -0.54 0.00 0.00 175.26 174.11 2pku s ILE 70 N 1.09 3.17 -0.07 -3.70 2.07 -1.26 0.24 121.20 122.75 2pku s ILE 70 Ca -0.00 0.87 0.03 0.00 -1.41 0.00 0.00 60.65 60.13 2pku s ILE 70 Cb -0.20 -3.43 0.08 0.00 0.13 0.00 0.00 42.46 39.03 2pku s ILE 70 CO -0.05 -0.02 0.79 1.07 -1.91 0.00 0.00 174.94 174.82 2pku n THR 71 N -0.51 0.00 0.00 4.00 5.66 0.11 -4.54 114.28 119.00 2pku n THR 71 Ca 0.07 -0.19 0.00 0.00 -3.05 0.00 0.00 64.05 60.88 2pku n THR 71 Cb 0.48 0.47 0.00 0.00 -1.55 0.00 0.00 70.33 69.73 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 -0.30 1.76 3.53 1.09 0.00 -1.20 -3.82 105.19 106.25 2pku n GLY 72 Ca -0.16 -0.60 -0.03 0.00 0.00 0.00 0.00 46.02 45.23 2pku n GLY 72 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2pku s VAL 73 N -2.00 -0.87 -1.66 1.61 0.11 -0.53 -1.19 120.40 115.87 2pku s VAL 73 Ca 0.00 0.05 -0.00 0.00 -2.93 0.00 0.00 61.98 59.10 2pku s VAL 73 Cb 0.00 -0.89 0.00 0.00 -1.53 0.00 0.00 36.38 33.96 2pku s VAL 73 CO 0.00 0.02 0.05 -3.20 -3.33 0.00 0.00 175.10 168.65 2pku n ASN 74 N 5.40 -5.64 0.00 3.54 2.85 0.22 -1.35 115.26 120.28 2pku n ASN 74 Ca -0.11 -0.01 0.00 0.00 -0.11 0.00 0.00 54.58 54.35 2pku n ASN 74 Cb 0.49 -4.69 0.00 0.00 1.24 0.00 0.00 39.78 36.82 2pku n ASN 74 CO 0.00 0.00 0.00 0.61 -2.11 0.00 0.00 177.26 175.76 2pku n GLY 75 N -1.03 2.88 3.72 8.20 0.00 -1.25 -4.91 105.19 112.80 2pku n GLY 75 Ca -0.22 -0.11 -0.33 0.00 0.00 0.00 0.00 46.02 45.36 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 1.93 -0.21 1.61 0.52 -0.45 -5.01 118.95 117.33 2pku s ARG 76 Ca 0.00 1.54 -0.06 0.00 -0.52 0.00 0.00 55.73 56.69 2pku s ARG 76 Cb 0.00 -1.83 -0.03 0.00 0.52 0.00 0.00 34.95 33.61 2pku s ARG 76 CO 0.00 -1.95 0.02 0.45 0.02 0.00 0.00 175.30 173.85 2pku s SER 77 N -2.54 4.99 -0.16 0.23 0.15 -1.26 -1.45 113.70 113.66 2pku s SER 77 Ca 0.69 -0.17 0.16 0.00 0.70 0.00 0.00 55.95 57.32 2pku s SER 77 Cb -0.24 -1.87 0.65 0.00 -1.71 0.00 0.00 66.02 62.85 2pku s SER 77 CO 0.50 0.05 1.56 2.30 1.20 0.00 0.00 173.24 178.86 2pku n ILE 78 N 4.34 2.15 -1.78 6.45 -6.64 -1.25 -4.89 119.36 117.75 2pku n ILE 78 Ca -0.17 -1.45 -0.20 0.00 -1.77 0.00 0.00 62.75 59.17 2pku n ILE 78 Cb 0.52 -0.06 -0.09 0.00 -1.44 0.00 0.00 39.64 38.57 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 -2.32 1.74 0.00 6.28 1.02 -1.26 -1.50 119.74 123.70 2pku s LYS 79 Ca 0.46 -0.49 0.00 0.00 0.02 0.00 0.00 55.97 55.96 2pku s LYS 79 Cb 0.34 -5.03 0.00 0.00 -0.52 0.00 0.00 37.83 32.61 2pku s LYS 79 CO 0.16 -4.72 0.00 0.41 -0.92 0.00 0.00 175.35 170.28 2pku n GLY 80 N 6.22 1.20 3.72 -3.33 0.00 -1.26 -5.09 105.19 106.65 2pku n GLY 80 Ca 0.43 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 46.08 2pku n GLY 80 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2pku n LYS 81 N 0.00 1.27 -2.09 1.61 4.76 -0.56 -4.82 118.16 118.32 2pku n LYS 81 Ca 0.00 0.49 -0.27 0.00 -2.87 0.00 0.00 58.31 55.65 2pku n LYS 81 Cb 0.00 -2.51 0.07 0.00 -1.84 0.00 0.00 35.03 30.75 2pku n LYS 81 CO 0.00 0.00 0.00 0.99 -1.37 0.00 0.00 177.40 177.02 2pku s THR 82 N -1.36 2.30 0.25 -0.18 2.01 -1.26 -4.53 115.64 112.87 2pku s THR 82 Ca 0.79 -0.13 -0.04 0.00 0.31 0.00 0.00 61.69 62.62 2pku s THR 82 Cb -0.39 -3.04 0.24 0.00 0.01 0.00 0.00 72.50 69.31 2pku s THR 82 CO 0.43 -0.05 1.87 0.07 -0.69 0.00 0.00 174.62 176.25 2pku h LYS 83 N -0.74 1.04 -0.42 4.92 2.10 -1.90 0.57 116.57 122.14 2pku h LYS 83 Ca -0.45 -0.06 -0.13 0.00 -2.00 0.00 0.00 60.65 58.00 2pku h LYS 83 Cb 1.32 -0.24 -0.01 0.00 -0.90 0.00 0.00 32.23 32.40 2pku h LYS 83 CO 0.62 0.69 -0.26 -0.39 -2.00 0.00 0.00 179.45 178.12 2pku h VAL 84 N 1.08 1.27 0.65 0.07 -1.51 -1.98 -0.54 116.25 115.29 2pku h VAL 84 Ca 0.40 -1.42 -0.03 0.00 -1.23 0.00 0.00 66.70 64.42 2pku h VAL 84 Cb 0.16 1.27 0.01 0.00 -2.13 0.00 0.00 31.29 30.60 2pku h VAL 84 CO -0.17 0.48 -0.31 -0.33 -1.23 0.00 0.00 177.57 176.01 2pku h GLU 85 N 0.75 -0.84 -0.29 5.19 4.39 -1.76 -2.09 114.58 119.93 2pku h GLU 85 Ca 0.09 0.06 0.04 0.00 0.34 0.00 0.00 59.36 59.89 2pku h GLU 85 Cb 0.84 0.19 -0.04 0.00 -0.10 0.00 0.00 28.75 29.64 2pku h GLU 85 CO 0.07 -0.56 0.05 0.28 -1.16 0.00 0.00 179.01 177.69 2pku h VAL 86 N -1.14 0.86 -0.72 3.13 2.07 -1.00 -1.92 116.25 117.52 2pku h VAL 86 Ca -0.09 -0.05 0.13 0.00 0.82 0.00 0.00 66.70 67.50 2pku h VAL 86 Cb 0.67 0.68 -0.09 0.00 -1.52 0.00 0.00 31.29 31.04 2pku h VAL 86 CO 0.15 0.03 0.28 0.00 0.02 0.00 0.00 177.57 178.05 2pku h ALA 87 N 1.22 0.98 -0.57 1.67 0.00 -1.16 0.33 119.26 121.73 2pku h ALA 87 Ca 0.14 0.11 -0.04 0.00 0.00 0.00 0.00 54.91 55.11 2pku h ALA 87 Cb 0.15 0.08 -0.03 0.00 0.00 0.00 0.00 17.79 17.99 2pku h ALA 87 CO -0.18 -0.20 0.19 0.87 0.00 0.00 0.00 179.25 179.93 2pku h LYS 88 N 0.44 0.85 -0.73 0.00 1.57 -0.80 -2.22 116.57 115.68 2pku h LYS 88 Ca 0.38 -0.15 -0.02 0.00 -1.87 0.00 0.00 60.65 58.99 2pku h LYS 88 Cb 0.55 -0.14 -0.03 0.00 0.08 0.00 0.00 32.23 32.69 2pku h LYS 88 CO -0.38 0.72 0.38 1.98 -0.57 0.00 0.00 179.45 181.58 2pku h MET 89 N 0.83 1.03 0.35 3.15 4.05 -0.21 -0.72 114.93 123.41 2pku h MET 89 Ca 0.19 -0.13 -0.02 0.00 -0.28 0.00 0.00 59.70 59.47 2pku h MET 89 Cb 0.22 -0.20 0.00 0.00 -0.80 0.00 0.00 31.60 30.83 2pku h MET 89 CO -0.01 0.77 -0.17 0.82 0.23 0.00 0.00 176.91 178.55 2pku h ILE 90 N 1.03 0.53 -0.25 1.77 1.08 -0.86 -1.19 117.51 119.62 2pku h ILE 90 Ca 0.26 -0.65 0.07 0.00 -0.39 0.00 0.00 64.86 64.15 2pku h ILE 90 Cb 0.06 0.80 -0.01 0.00 -3.07 0.00 0.00 36.82 34.60 2pku h ILE 90 CO -0.04 0.10 0.20 1.56 -0.69 0.00 0.00 178.15 179.29 2pku h GLN 91 N -0.90 0.00 0.09 2.37 4.20 -1.35 -2.53 115.11 116.99 2pku h GLN 91 Ca -0.05 0.00 -0.00 0.00 0.06 0.00 0.00 58.65 58.66 2pku h GLN 91 Cb 0.53 0.00 0.00 0.00 0.30 0.00 0.00 27.48 28.31 2pku h GLN 91 CO 0.08 0.00 -0.04 0.93 -0.67 0.00 0.00 178.83 179.13 2pku h GLU 92 N 0.00 -0.11 -6.88 1.46 4.39 -1.05 -3.45 114.58 108.94 2pku h GLU 92 Ca 0.12 0.01 -0.53 0.00 0.34 0.00 0.00 59.36 59.29 2pku h GLU 92 Cb 0.52 0.03 0.09 0.00 -0.10 0.00 0.00 28.75 29.29 2pku h GLU 92 CO -0.00 0.41 0.80 0.54 -1.16 0.00 0.00 179.01 179.60 2pku s VAL 93 N -2.97 2.15 0.27 3.13 0.11 -0.46 -5.02 120.40 117.62 2pku s VAL 93 Ca -0.13 0.14 0.09 0.00 -2.93 0.00 0.00 61.98 59.16 2pku s VAL 93 Cb -0.00 -3.09 -0.05 0.00 -1.53 0.00 0.00 36.38 31.70 2pku s VAL 93 CO 0.49 0.03 -0.14 -0.54 -3.33 0.00 0.00 175.10 171.61 2pku s LYS 94 N -1.40 1.57 1.23 1.54 -0.14 -1.26 -4.90 119.74 116.38 2pku s LYS 94 Ca 0.56 -1.74 0.00 0.00 -1.36 0.00 0.00 55.97 53.43 2pku s LYS 94 Cb -0.46 -1.44 0.00 0.00 -1.68 0.00 0.00 37.83 34.25 2pku s LYS 94 CO 0.56 0.20 0.00 0.41 -0.76 0.00 0.00 175.35 175.76 2pku n GLY 95 N -0.56 -1.75 3.56 -3.33 0.00 -1.26 -4.74 105.19 97.10 2pku n GLY 95 Ca -0.06 -1.52 -0.39 0.00 0.00 0.00 0.00 46.02 44.06 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 2.57 0.02 1.61 1.03 -1.26 -3.58 118.70 119.10 2pku s GLU 96 Ca 0.00 1.23 -0.11 0.00 0.03 0.00 0.00 54.97 56.12 2pku s GLU 96 Cb 0.00 -4.44 -0.05 0.00 -0.80 0.00 0.00 34.13 28.84 2pku s GLU 96 CO 0.00 -2.76 0.36 0.14 -1.33 0.00 0.00 175.26 171.68 2pku s VAL 97 N 9.95 5.13 -0.40 1.83 -7.23 0.17 -4.85 120.40 125.00 2pku s VAL 97 Ca 0.85 0.54 -0.04 0.00 -1.81 0.00 0.00 61.98 61.52 2pku s VAL 97 Cb -0.18 -3.64 0.10 0.00 0.56 0.00 0.00 36.38 33.22 2pku s VAL 97 CO 0.26 0.43 0.20 -0.89 -0.31 0.00 0.00 175.10 174.80 2pku s THR 98 N -1.24 3.44 -0.20 5.32 2.01 -1.26 0.76 115.64 124.47 2pku s THR 98 Ca 0.27 -1.89 -0.19 0.00 0.31 0.00 0.00 61.69 60.18 2pku s THR 98 Cb -0.15 -3.28 -0.03 0.00 0.01 0.00 0.00 72.50 69.05 2pku s THR 98 CO 0.15 -0.62 0.56 -0.63 -0.69 0.00 0.00 174.62 173.39 2pku s ILE 99 N 1.20 5.07 -0.50 1.82 1.09 -0.62 0.70 121.20 129.97 2pku s ILE 99 Ca 0.06 1.05 -0.24 0.00 -1.10 0.00 0.00 60.65 60.42 2pku s ILE 99 Cb -0.23 -3.88 0.03 0.00 -1.06 0.00 0.00 42.46 37.32 2pku s ILE 99 CO -0.03 0.15 0.89 -1.00 -0.10 0.00 0.00 174.94 174.86 2pku s HIS 100 N 1.72 2.88 0.08 3.97 3.76 -0.34 -2.05 115.29 125.33 2pku s HIS 100 Ca 0.26 0.14 0.08 0.00 -0.15 0.00 0.00 55.06 55.40 2pku s HIS 100 Cb -0.16 -3.94 -0.04 0.00 1.11 0.00 0.00 32.58 29.56 2pku s HIS 100 CO 0.10 -1.18 -0.19 1.52 -0.85 0.00 0.00 174.74 174.13 2pku s TYR 101 N 3.71 2.51 -0.18 1.40 1.13 0.28 0.09 117.35 126.29 2pku s TYR 101 Ca 0.32 -0.28 -0.01 0.00 -1.41 0.00 0.00 57.07 55.69 2pku s TYR 101 Cb -0.12 -1.39 0.00 0.00 -1.10 0.00 0.00 41.96 39.36 2pku s TYR 101 CO 0.22 0.31 -0.12 -0.80 -2.51 0.00 0.00 175.55 172.65 2pku s ASN 102 N -1.80 3.78 -0.12 -0.18 0.02 0.14 -0.68 114.94 116.10 2pku s ASN 102 Ca 0.16 -0.48 -0.28 0.00 -1.02 0.00 0.00 52.86 51.24 2pku s ASN 102 Cb -0.10 -1.61 -0.02 0.00 0.02 0.00 0.00 41.25 39.54 2pku s ASN 102 CO 0.07 0.03 0.93 -0.54 0.02 0.00 0.00 177.10 177.61 2pku s LYS 103 N 1.15 4.39 0.00 -0.60 1.02 -0.77 -1.45 119.74 123.48 2pku s LYS 103 Ca 0.01 1.24 0.20 0.00 0.02 0.00 0.00 55.97 57.44 2pku s LYS 103 Cb -0.14 -3.54 0.16 0.00 -0.52 0.00 0.00 37.83 33.79 2pku s LYS 103 CO -0.04 -0.27 1.14 1.28 -0.92 0.00 0.00 175.35 176.53