#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 1.97 -0.62 2.28 1.01 -0.20 -4.88 120.40 119.96 2pku s VAL 19 Ca 0.00 -2.55 -0.26 0.00 0.00 0.00 0.00 61.98 59.17 2pku s VAL 19 Cb 0.00 -2.42 -0.05 0.00 0.00 0.00 0.00 36.38 33.92 2pku s VAL 19 CO 0.00 -0.74 2.07 -2.16 0.00 0.00 0.00 175.10 174.27 2pku s PRO 20 N 0.53 2.40 0.03 2.72 0.04 -1.26 -2.15 135.00 137.30 2pku s PRO 20 Ca 0.14 0.74 0.04 0.00 0.04 0.00 0.00 61.00 61.96 2pku s PRO 20 Cb -0.22 -4.55 -0.02 0.00 0.04 0.00 0.00 34.50 29.76 2pku s PRO 20 CO -0.06 -3.07 -0.13 0.20 0.04 0.00 0.00 177.00 173.97 2pku s GLY 21 N 9.48 0.70 -0.18 0.56 0.00 0.06 -5.01 107.32 112.94 2pku s GLY 21 Ca 0.78 -0.73 -0.00 0.00 0.00 0.00 0.00 44.72 44.76 2pku s GLY 21 CO 0.19 -0.70 -0.15 -1.59 0.00 0.00 0.00 173.10 170.85 2pku s LYS 22 N -0.96 3.17 -0.12 2.90 -2.85 -1.26 -0.26 119.74 120.36 2pku s LYS 22 Ca 0.01 -0.75 -0.03 0.00 -1.00 0.00 0.00 55.97 54.20 2pku s LYS 22 Cb -0.07 -2.68 -0.03 0.00 -2.06 0.00 0.00 37.83 32.99 2pku s LYS 22 CO 0.01 -0.11 -0.03 0.54 0.10 0.00 0.00 175.35 175.86 2pku s VAL 23 N 1.12 4.03 -1.07 1.79 0.11 -0.72 -4.91 120.40 120.76 2pku s VAL 23 Ca 0.01 -0.33 -0.13 0.00 -2.93 0.00 0.00 61.98 58.59 2pku s VAL 23 Cb -0.14 -2.73 0.20 0.00 -1.53 0.00 0.00 36.38 32.18 2pku s VAL 23 CO -0.05 0.54 1.18 -0.89 -3.33 0.00 0.00 175.10 172.54 2pku s THR 24 N -0.18 5.37 0.75 5.04 2.01 -1.26 -1.53 115.64 125.84 2pku s THR 24 Ca 0.04 -2.66 -0.09 0.00 0.31 0.00 0.00 61.69 59.29 2pku s THR 24 Cb -0.13 -4.73 0.07 0.00 0.01 0.00 0.00 72.50 67.73 2pku s THR 24 CO 0.02 -1.38 1.09 -0.76 -0.69 0.00 0.00 174.62 172.91 2pku s LEU 25 N 0.70 2.67 -0.02 4.42 1.43 0.18 -4.80 118.68 123.27 2pku s LEU 25 Ca 0.33 0.60 0.06 0.00 -1.03 0.00 0.00 54.13 54.09 2pku s LEU 25 Cb -0.06 -3.17 -0.02 0.00 0.03 0.00 0.00 46.19 42.97 2pku s LEU 25 CO -0.06 -1.75 -0.20 -1.10 0.23 0.00 0.00 176.35 173.47 2pku s GLN 26 N -5.40 1.66 0.35 1.70 -0.21 -1.26 0.12 119.66 116.62 2pku s GLN 26 Ca 0.61 -0.73 -0.28 0.00 0.02 0.00 0.00 55.36 54.97 2pku s GLN 26 Cb -0.11 -1.60 -0.10 0.00 1.00 0.00 0.00 33.01 32.20 2pku s GLN 26 CO 0.47 0.44 1.33 0.15 -2.12 0.00 0.00 175.29 175.56 2pku s LYS 27 N -0.49 4.27 0.11 2.91 1.02 -1.12 -4.68 119.74 121.77 2pku s LYS 27 Ca 0.08 2.26 -0.02 0.00 0.02 0.00 0.00 55.97 58.31 2pku s LYS 27 Cb -0.08 -3.02 0.03 0.00 -0.52 0.00 0.00 37.83 34.24 2pku s LYS 27 CO -0.01 -0.27 0.13 -3.47 -0.92 0.00 0.00 175.35 170.80 2pku n ASP 28 N 0.66 -0.58 0.27 2.83 2.03 -1.22 -4.79 116.55 115.75 2pku n ASP 28 Ca 0.01 -0.80 0.11 0.00 0.52 0.00 0.00 54.79 54.63 2pku n ASP 28 Cb 0.42 -0.10 0.74 0.00 -0.72 0.00 0.00 41.12 41.45 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 -2.03 1.72 -0.91 -1.67 0.00 -1.95 -1.33 119.26 113.09 2pku h ALA 29 Ca -0.04 -0.03 -0.49 0.00 0.00 0.00 0.00 54.91 54.35 2pku h ALA 29 Cb 0.13 -0.01 -0.28 0.00 0.00 0.00 0.00 17.79 17.63 2pku h ALA 29 CO 0.03 0.04 0.62 0.00 0.00 0.00 0.00 179.25 179.94 2pku n GLN 30 N -4.17 2.18 -3.09 0.00 10.64 -1.26 -4.88 117.38 116.80 2pku n GLN 30 Ca -0.03 -2.76 -0.16 0.00 -1.83 0.00 0.00 57.00 52.22 2pku n GLN 30 Cb 0.12 -2.08 -0.02 0.00 -0.86 0.00 0.00 30.24 27.40 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 -0.96 -2.22 -3.75 2.61 6.94 -0.50 -4.89 115.26 112.49 2pku n ASN 31 Ca 0.55 -0.09 -0.27 0.00 -0.02 0.00 0.00 54.58 54.75 2pku n ASN 31 Cb 1.46 -1.94 -0.17 0.00 -2.36 0.00 0.00 39.78 36.78 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 -5.87 1.09 0.54 -4.53 1.43 -1.26 -4.80 118.68 105.28 2pku s LEU 32 Ca 0.26 -0.68 0.21 0.00 -1.03 0.00 0.00 54.13 52.88 2pku s LEU 32 Cb -0.14 -0.58 1.42 0.00 0.03 0.00 0.00 46.19 46.92 2pku s LEU 32 CO 0.31 -0.28 2.16 0.16 0.23 0.00 0.00 176.35 178.93 2pku h ILE 33 N 6.47 0.84 -2.06 -0.59 3.07 -1.90 -3.23 117.51 120.11 2pku h ILE 33 Ca -0.17 0.00 0.00 0.00 1.55 0.00 0.00 64.86 66.24 2pku h ILE 33 Cb 1.12 0.97 0.00 0.00 -0.27 0.00 0.00 36.82 38.64 2pku h ILE 33 CO 0.33 0.00 0.00 0.61 -1.05 0.00 0.00 178.15 178.04 2pku n GLY 34 N -1.49 -0.30 3.47 0.16 0.00 -1.26 -2.76 105.19 103.00 2pku n GLY 34 Ca -0.02 -0.28 -0.15 0.00 0.00 0.00 0.00 46.02 45.58 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 -0.67 0.01 -0.09 -0.61 -4.36 -1.26 -3.94 121.20 110.27 2pku s ILE 35 Ca 0.00 -0.06 -0.02 0.00 -0.26 0.00 0.00 60.65 60.32 2pku s ILE 35 Cb 0.00 -0.84 -0.03 0.00 1.25 0.00 0.00 42.46 42.84 2pku s ILE 35 CO 0.00 -0.03 -0.02 -0.44 0.24 0.00 0.00 174.94 174.69 2pku s SER 36 N -0.21 5.03 0.29 4.36 0.01 0.16 -5.01 113.70 118.33 2pku s SER 36 Ca -0.04 0.06 0.03 0.00 1.31 0.00 0.00 55.95 57.32 2pku s SER 36 Cb -0.03 -1.45 -0.04 0.00 0.21 0.00 0.00 66.02 64.71 2pku s SER 36 CO 0.03 0.34 0.19 0.27 0.41 0.00 0.00 173.24 174.48 2pku s ILE 37 N -0.66 0.14 -0.29 1.44 -5.25 -1.26 0.35 121.20 115.67 2pku s ILE 37 Ca 0.10 -2.00 -0.17 0.00 -0.99 0.00 0.00 60.65 57.59 2pku s ILE 37 Cb -0.12 -2.50 0.16 0.00 2.95 0.00 0.00 42.46 42.96 2pku s ILE 37 CO 0.02 0.00 1.08 -0.83 -1.79 0.00 0.00 174.94 173.42 2pku s GLY 38 N -3.32 0.18 0.06 6.27 0.00 0.32 -4.73 107.32 106.10 2pku s GLY 38 Ca 0.38 3.32 -0.28 0.00 0.00 0.00 0.00 44.72 48.14 2pku s GLY 38 CO 0.19 2.55 1.07 -0.32 0.00 0.00 0.00 173.10 176.59 2pku s GLY 39 N 1.10 -0.32 0.00 0.20 0.00 -1.26 -2.05 107.32 105.00 2pku s GLY 39 Ca -0.07 0.49 0.00 0.00 0.00 0.00 0.00 44.72 45.14 2pku s GLY 39 CO -0.13 0.11 0.00 0.61 0.00 0.00 0.00 173.10 173.69 2pku n GLY 40 N -0.43 1.05 1.77 0.20 0.00 0.22 -3.88 105.19 104.12 2pku n GLY 40 Ca -0.07 -0.88 0.00 0.00 0.00 0.00 0.00 46.02 45.07 2pku n GLY 40 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pku n ALA 41 N -3.00 0.10 -0.12 4.61 0.00 -1.11 -3.51 120.51 117.48 2pku n ALA 41 Ca 0.00 0.00 -0.22 0.00 0.00 0.00 0.00 53.44 53.22 2pku n ALA 41 Cb 0.00 0.00 -0.07 0.00 0.00 0.00 0.00 19.45 19.38 2pku n ALA 41 CO 0.00 0.00 0.00 0.94 0.00 0.00 0.00 177.50 178.44 2pku n GLN 42 N -2.39 0.56 0.04 0.00 0.00 -1.26 -3.74 117.38 110.59 2pku n GLN 42 Ca 0.00 0.24 -0.08 0.00 -0.00 0.00 0.00 57.00 57.15 2pku n GLN 42 Cb 0.00 -1.45 -0.13 0.00 0.00 0.00 0.00 30.24 28.66 2pku n GLN 42 CO 0.00 0.00 0.00 1.88 0.00 0.00 0.00 177.06 178.94 2pku h TYR 43 N -0.98 0.04 -2.06 3.69 0.05 -2.03 -3.39 116.97 112.30 2pku h TYR 43 Ca -0.44 -0.03 -0.53 0.00 0.05 0.00 0.00 58.73 57.78 2pku h TYR 43 Cb 1.38 -0.00 -0.40 0.00 1.01 0.00 0.00 36.73 38.71 2pku h TYR 43 CO -0.21 1.03 -1.04 0.00 -1.05 0.00 0.00 178.16 176.89 2pku h PRO 45 N 3.46 0.46 -7.15 0.00 0.11 -1.77 0.64 132.00 127.75 2pku h PRO 45 Ca 0.10 -0.03 -0.55 0.00 0.11 0.00 0.00 66.00 65.64 2pku h PRO 45 Cb 0.85 -0.10 0.17 0.00 0.11 0.00 0.00 31.00 32.02 2pku h PRO 45 CO 0.56 0.30 0.45 0.00 -0.21 0.00 0.00 178.00 179.11 2pku s LEU 47 N -4.89 2.14 0.08 0.00 2.01 -1.26 -3.89 118.68 112.87 2pku s LEU 47 Ca 0.79 -0.54 0.07 0.00 0.01 0.00 0.00 54.13 54.46 2pku s LEU 47 Cb -0.35 -1.22 -0.03 0.00 0.01 0.00 0.00 46.19 44.60 2pku s LEU 47 CO 0.44 0.25 -0.18 -0.47 1.01 0.00 0.00 176.35 177.40 2pku s TYR 48 N -0.75 1.53 -0.11 0.29 5.04 -0.87 -3.07 117.35 119.41 2pku s TYR 48 Ca 0.10 -0.42 -0.21 0.00 -2.44 0.00 0.00 57.07 54.10 2pku s TYR 48 Cb -0.10 -0.86 -0.04 0.00 0.35 0.00 0.00 41.96 41.32 2pku s TYR 48 CO 0.01 0.13 0.62 0.42 -1.34 0.00 0.00 175.55 175.39 2pku s ILE 49 N -1.15 5.08 -0.11 3.14 1.01 -0.98 -0.52 121.20 127.66 2pku s ILE 49 Ca 0.03 1.24 -0.09 0.00 0.00 0.00 0.00 60.65 61.83 2pku s ILE 49 Cb -0.10 -3.95 -0.08 0.00 0.01 0.00 0.00 42.46 38.34 2pku s ILE 49 CO 0.03 0.24 0.24 0.58 0.00 0.00 0.00 174.94 176.03 2pku h VAL 50 N 4.85 0.55 -2.18 2.92 2.07 -0.39 -3.19 116.25 120.88 2pku h VAL 50 Ca -0.39 -1.42 0.22 0.00 0.82 0.00 0.00 66.70 65.93 2pku h VAL 50 Cb 1.18 1.05 -0.04 0.00 -1.52 0.00 0.00 31.29 31.96 2pku h VAL 50 CO 0.76 0.19 0.64 0.00 0.02 0.00 0.00 177.57 179.18 2pku n GLN 51 N -4.73 0.33 -4.44 1.57 10.64 -1.23 -3.90 117.38 115.63 2pku n GLN 51 Ca -0.03 -0.92 -0.24 0.00 -1.83 0.00 0.00 57.00 53.98 2pku n GLN 51 Cb 0.15 1.35 -0.10 0.00 -0.86 0.00 0.00 30.24 30.78 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 -2.09 2.35 0.01 -0.39 1.01 -1.26 -0.66 120.40 119.37 2pku s VAL 52 Ca 0.22 -2.32 -0.00 0.00 0.00 0.00 0.00 61.98 59.88 2pku s VAL 52 Cb -0.01 -2.23 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 2pku s VAL 52 CO 0.02 -0.38 0.09 -0.36 0.00 0.00 0.00 175.10 174.47 2pku s PHE 53 N -2.44 3.30 0.71 5.22 0.40 -1.25 -4.99 117.98 118.92 2pku s PHE 53 Ca 0.27 0.20 -0.15 0.00 -0.60 0.00 0.00 56.93 56.66 2pku s PHE 53 Cb -0.05 -1.73 0.03 0.00 0.51 0.00 0.00 43.02 41.78 2pku s PHE 53 CO 0.13 0.56 1.17 0.34 0.70 0.00 0.00 175.22 178.12 2pku s ASP 54 N -1.86 4.51 -1.58 1.36 -1.08 -1.26 -3.05 116.67 113.71 2pku s ASP 54 Ca 0.24 2.22 0.00 0.00 -0.52 0.00 0.00 52.55 54.50 2pku s ASP 54 Cb -0.12 -2.57 0.00 0.00 -1.46 0.00 0.00 42.92 38.76 2pku s ASP 54 CO 0.16 -2.04 0.00 0.59 0.52 0.00 0.00 175.17 174.39 2pku n ASN 55 N -2.63 -4.82 -4.68 -0.34 3.02 -1.26 -5.00 115.26 99.55 2pku n ASN 55 Ca 0.12 0.30 -0.31 0.00 -0.03 0.00 0.00 54.58 54.67 2pku n ASN 55 Cb 0.51 -3.74 -0.08 0.00 -0.61 0.00 0.00 39.78 35.86 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 -2.62 3.99 0.56 3.41 -4.23 -1.17 -4.99 115.64 110.59 2pku s THR 56 Ca 0.00 -0.94 0.24 0.00 -1.18 0.00 0.00 61.69 59.81 2pku s THR 56 Cb 0.00 -2.88 0.32 0.00 1.34 0.00 0.00 72.50 71.28 2pku s THR 56 CO 0.00 0.17 2.21 1.55 -0.54 0.00 0.00 174.62 178.01 2pku h PRO 57 N 3.61 0.00 0.03 3.99 0.13 -1.83 0.53 132.00 138.47 2pku h PRO 57 Ca -0.48 0.00 -0.22 0.00 -0.87 0.00 0.00 66.00 64.44 2pku h PRO 57 Cb 1.17 0.00 -0.02 0.00 0.13 0.00 0.00 31.00 32.28 2pku h PRO 57 CO 0.59 0.01 -0.99 0.00 -0.23 0.00 0.00 178.00 177.37 2pku h ALA 58 N 1.99 0.38 0.00 -0.56 0.00 -1.76 -1.95 119.26 117.37 2pku h ALA 58 Ca -0.00 -0.83 -0.22 0.00 0.00 0.00 0.00 54.91 53.86 2pku h ALA 58 Cb 0.01 -0.09 -0.04 0.00 0.00 0.00 0.00 17.79 17.67 2pku h ALA 58 CO 0.00 1.06 -1.53 0.00 0.00 0.00 0.00 179.25 178.79 2pku h ALA 59 N 0.93 0.70 0.17 0.00 0.00 -1.51 -3.18 119.26 116.37 2pku h ALA 59 Ca -0.05 -1.11 -0.30 0.00 0.00 0.00 0.00 54.91 53.46 2pku h ALA 59 Cb 1.69 0.36 0.02 0.00 0.00 0.00 0.00 17.79 19.86 2pku h ALA 59 CO 0.14 1.20 -1.32 -0.07 0.00 0.00 0.00 179.25 179.21 2pku h LEU 60 N 0.00 0.61 -0.19 0.00 3.38 -0.06 -3.33 115.31 115.72 2pku h LEU 60 Ca -0.21 -0.64 -0.08 0.00 0.09 0.00 0.00 57.88 57.04 2pku h LEU 60 Cb 1.77 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 42.32 2pku h LEU 60 CO 0.06 1.49 -0.20 0.44 0.09 0.00 0.00 178.44 180.33 2pku h ASP 61 N 0.12 0.50 -1.98 -0.43 3.32 -1.51 -3.49 116.42 112.94 2pku h ASP 61 Ca -0.18 -0.48 0.00 0.00 0.02 0.00 0.00 57.03 56.39 2pku h ASP 61 Cb 2.03 -0.14 0.00 0.00 0.22 0.00 0.00 39.33 41.44 2pku h ASP 61 CO 0.23 0.88 0.00 0.61 -1.72 0.00 0.00 179.24 179.24 2pku n GLY 62 N 0.20 -1.06 1.94 2.75 0.00 -1.20 -5.07 105.19 102.75 2pku n GLY 62 Ca -0.05 -0.35 0.00 0.00 0.00 0.00 0.00 46.02 45.61 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 -0.17 0.00 -3.45 2.61 -1.04 -1.26 -5.10 114.28 105.87 2pku n THR 63 Ca 0.00 0.00 -0.38 0.00 -2.04 0.00 0.00 64.05 61.63 2pku n THR 63 Cb 0.00 0.00 -0.06 0.00 -1.82 0.00 0.00 70.33 68.45 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 -1.61 5.07 0.01 12.58 -7.23 -1.26 -5.02 120.40 122.94 2pku s VAL 64 Ca 0.00 0.86 -0.15 0.00 -1.81 0.00 0.00 61.98 60.88 2pku s VAL 64 Cb 0.00 -3.74 0.05 0.00 0.56 0.00 0.00 36.38 33.25 2pku s VAL 64 CO 0.00 0.50 0.67 0.00 -0.31 0.00 0.00 175.10 175.96 2pku n ALA 65 N 2.39 -1.86 -1.64 1.32 0.00 -1.26 -4.71 120.51 114.74 2pku n ALA 65 Ca -0.12 -0.45 -0.46 0.00 0.00 0.00 0.00 53.44 52.41 2pku n ALA 65 Cb 0.52 0.12 -0.03 0.00 0.00 0.00 0.00 19.45 20.06 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 -1.88 0.52 0.00 0.00 0.00 -1.25 -1.90 120.51 116.00 2pku n ALA 66 Ca -0.06 0.43 0.00 0.00 0.00 0.00 0.00 53.44 53.80 2pku n ALA 66 Cb 0.31 -2.19 0.00 0.00 0.00 0.00 0.00 19.45 17.57 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 2.08 2.77 3.72 0.00 0.00 -1.20 -5.00 105.19 107.55 2pku n GLY 67 Ca 0.12 -0.32 -0.42 0.00 0.00 0.00 0.00 46.02 45.41 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 0.45 7.10 -0.45 1.61 1.01 -0.80 -4.22 116.67 121.37 2pku s ASP 68 Ca 0.00 2.02 -0.18 0.00 0.71 0.00 0.00 52.55 55.10 2pku s ASP 68 Cb 0.00 -2.58 0.04 0.00 1.01 0.00 0.00 42.92 41.38 2pku s ASP 68 CO 0.00 -0.44 0.51 -0.70 0.21 0.00 0.00 175.17 174.75 2pku s GLU 69 N 0.88 3.11 0.33 8.23 -6.30 -0.17 -2.33 118.70 122.45 2pku s GLU 69 Ca 0.57 -0.80 -0.27 0.00 -2.50 0.00 0.00 54.97 51.97 2pku s GLU 69 Cb -0.29 -4.02 -0.09 0.00 0.00 0.00 0.00 34.13 29.73 2pku s GLU 69 CO 0.30 -0.99 1.10 -1.50 0.02 0.00 0.00 175.26 174.19 2pku s ILE 70 N 2.31 3.49 -0.36 -3.70 2.07 -1.17 -0.43 121.20 123.41 2pku s ILE 70 Ca 0.13 1.35 0.12 0.00 -1.41 0.00 0.00 60.65 60.84 2pku s ILE 70 Cb -0.18 -3.80 0.40 0.00 0.13 0.00 0.00 42.46 39.01 2pku s ILE 70 CO 0.13 0.21 1.50 1.07 -1.91 0.00 0.00 174.94 175.94 2pku n THR 71 N 0.64 0.00 0.00 4.00 5.66 0.89 -4.17 114.28 121.30 2pku n THR 71 Ca 0.02 -1.14 0.00 0.00 -3.05 0.00 0.00 64.05 59.88 2pku n THR 71 Cb 0.46 1.00 0.00 0.00 -1.55 0.00 0.00 70.33 70.24 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 -1.30 2.12 3.59 1.09 0.00 -1.21 -4.26 105.19 105.23 2pku n GLY 72 Ca -0.14 -0.70 -0.02 0.00 0.00 0.00 0.00 46.02 45.17 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 -0.65 -1.56 1.61 0.11 -0.42 -1.90 120.40 115.60 2pku s VAL 73 Ca 0.00 0.00 0.00 0.00 -2.93 0.00 0.00 61.98 59.05 2pku s VAL 73 Cb 0.00 -1.00 0.00 0.00 -1.53 0.00 0.00 36.38 33.85 2pku s VAL 73 CO 0.00 0.00 0.00 -3.20 -3.33 0.00 0.00 175.10 168.57 2pku n ASN 74 N 5.03 -4.93 0.00 3.54 2.85 0.53 -0.83 115.26 121.45 2pku n ASN 74 Ca -0.13 0.16 0.00 0.00 -0.11 0.00 0.00 54.58 54.50 2pku n ASN 74 Cb 0.52 -4.20 0.00 0.00 1.24 0.00 0.00 39.78 37.34 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 -0.78 2.93 3.76 8.20 0.00 -1.26 -5.02 105.19 113.02 2pku n GLY 75 Ca -0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.48 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 -0.04 2.92 -0.32 1.61 0.52 -0.01 -5.00 118.95 118.63 2pku s ARG 76 Ca 0.00 1.67 -0.12 0.00 -0.52 0.00 0.00 55.73 56.75 2pku s ARG 76 Cb 0.00 -1.94 -0.03 0.00 0.52 0.00 0.00 34.95 33.50 2pku s ARG 76 CO 0.00 -1.21 0.22 -1.12 0.02 0.00 0.00 175.30 173.22 2pku s SER 77 N -1.91 6.02 -0.02 0.23 0.01 -1.26 -1.29 113.70 115.47 2pku s SER 77 Ca 0.73 -0.32 0.12 0.00 1.31 0.00 0.00 55.95 57.79 2pku s SER 77 Cb -0.26 -2.13 0.39 0.00 0.21 0.00 0.00 66.02 64.23 2pku s SER 77 CO 0.35 -0.19 1.29 2.30 0.41 0.00 0.00 173.24 177.40 2pku n ILE 78 N 5.09 0.74 -1.54 1.44 -6.64 -1.26 -4.76 119.36 112.42 2pku n ILE 78 Ca -0.13 -0.60 -0.35 0.00 -1.77 0.00 0.00 62.75 59.90 2pku n ILE 78 Cb 0.50 0.16 -0.07 0.00 -1.44 0.00 0.00 39.64 38.80 2pku n ILE 78 CO 0.00 0.00 0.00 0.29 -1.77 0.00 0.00 176.55 175.07 2pku n LYS 79 N 0.65 1.39 0.00 6.28 5.02 -1.26 -2.85 118.16 127.39 2pku n LYS 79 Ca 0.14 -2.07 0.00 0.00 -2.02 0.00 0.00 58.31 54.36 2pku n LYS 79 Cb 0.43 -3.31 0.00 0.00 -0.02 0.00 0.00 35.03 32.13 2pku n LYS 79 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 2pku n GLY 80 N 5.20 0.16 3.04 0.72 0.00 -1.26 -5.02 105.19 108.03 2pku n GLY 80 Ca 0.47 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 46.40 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 0.47 0.63 1.61 1.02 -1.13 -5.08 119.74 117.25 2pku s LYS 81 Ca 0.00 -0.89 -0.13 0.00 0.02 0.00 0.00 55.97 54.97 2pku s LYS 81 Cb 0.00 0.11 -0.03 0.00 -0.52 0.00 0.00 37.83 37.39 2pku s LYS 81 CO 0.00 -0.07 1.04 0.99 -0.92 0.00 0.00 175.35 176.39 2pku s THR 82 N -2.52 4.27 0.50 2.17 2.01 -1.26 -4.62 115.64 116.20 2pku s THR 82 Ca -0.05 0.84 0.16 0.00 0.31 0.00 0.00 61.69 62.95 2pku s THR 82 Cb -0.02 -3.59 0.29 0.00 0.01 0.00 0.00 72.50 69.19 2pku s THR 82 CO -0.05 -0.86 2.11 0.07 -0.69 0.00 0.00 174.62 175.20 2pku h LYS 83 N -0.16 0.09 -0.17 4.92 2.10 -1.67 -0.93 116.57 120.76 2pku h LYS 83 Ca -0.45 -0.01 -0.21 0.00 -2.00 0.00 0.00 60.65 57.99 2pku h LYS 83 Cb 1.20 -0.02 0.00 0.00 -0.90 0.00 0.00 32.23 32.52 2pku h LYS 83 CO 0.59 0.06 -0.72 0.28 -2.00 0.00 0.00 179.45 177.66 2pku h VAL 84 N 0.09 1.30 0.20 0.07 2.07 -1.92 -1.79 116.25 116.27 2pku h VAL 84 Ca 0.07 -1.95 -0.01 0.00 0.82 0.00 0.00 66.70 65.63 2pku h VAL 84 Cb 0.17 1.93 0.00 0.00 -1.52 0.00 0.00 31.29 31.87 2pku h VAL 84 CO -0.01 0.61 -0.09 -0.33 0.02 0.00 0.00 177.57 177.77 2pku h GLU 85 N 0.51 -0.25 -0.79 1.57 4.39 -1.67 -2.39 114.58 115.95 2pku h GLU 85 Ca -0.03 0.02 0.01 0.00 0.34 0.00 0.00 59.36 59.70 2pku h GLU 85 Cb 1.33 0.06 -0.04 0.00 -0.10 0.00 0.00 28.75 30.00 2pku h GLU 85 CO 0.14 0.10 0.52 -0.39 -1.16 0.00 0.00 179.01 178.23 2pku h VAL 86 N -0.67 1.18 0.22 3.13 -1.51 -1.30 -1.44 116.25 115.87 2pku h VAL 86 Ca -0.03 -0.36 -0.01 0.00 -1.23 0.00 0.00 66.70 65.07 2pku h VAL 86 Cb 0.48 0.05 0.00 0.00 -2.13 0.00 0.00 31.29 29.69 2pku h VAL 86 CO 0.04 0.19 -0.11 0.00 -1.23 0.00 0.00 177.57 176.47 2pku h ALA 87 N 1.52 -0.30 -0.16 5.19 0.00 -1.30 -2.28 119.26 121.92 2pku h ALA 87 Ca 0.29 -0.07 -0.02 0.00 0.00 0.00 0.00 54.91 55.11 2pku h ALA 87 Cb -0.08 0.12 -0.01 0.00 0.00 0.00 0.00 17.79 17.81 2pku h ALA 87 CO -0.07 -0.66 0.01 0.87 0.00 0.00 0.00 179.25 179.40 2pku h LYS 88 N -0.32 0.23 0.20 0.00 6.56 -1.13 -2.25 116.57 119.87 2pku h LYS 88 Ca -0.03 -0.03 -0.01 0.00 -1.06 0.00 0.00 60.65 59.52 2pku h LYS 88 Cb 0.24 -0.04 0.00 0.00 -0.57 0.00 0.00 32.23 31.86 2pku h LYS 88 CO 0.05 0.24 -0.10 1.98 -2.06 0.00 0.00 179.45 179.56 2pku h MET 89 N 0.23 -0.26 -0.81 3.15 4.05 -0.78 0.93 114.93 121.44 2pku h MET 89 Ca 0.06 0.02 -0.03 0.00 -0.28 0.00 0.00 59.70 59.46 2pku h MET 89 Cb 0.13 0.06 -0.04 0.00 -0.80 0.00 0.00 31.60 30.96 2pku h MET 89 CO 0.00 -0.16 0.38 0.82 0.23 0.00 0.00 176.91 178.18 2pku h ILE 90 N -0.29 1.25 0.00 1.77 1.08 -1.13 -1.21 117.51 118.99 2pku h ILE 90 Ca -0.03 -0.72 -0.06 0.00 -0.39 0.00 0.00 64.86 63.66 2pku h ILE 90 Cb 0.22 0.22 -0.01 0.00 -3.07 0.00 0.00 36.82 34.18 2pku h ILE 90 CO 0.05 0.31 -0.30 1.56 -0.69 0.00 0.00 178.15 179.08 2pku h GLN 91 N 1.16 0.00 0.11 2.37 4.20 -1.16 -2.87 115.11 118.91 2pku h GLN 91 Ca 0.28 0.00 -0.27 0.00 0.06 0.00 0.00 58.65 58.72 2pku h GLN 91 Cb 0.13 0.00 0.01 0.00 0.30 0.00 0.00 27.48 27.92 2pku h GLN 91 CO -0.03 0.30 -1.18 0.93 -0.67 0.00 0.00 178.83 178.17 2pku h GLU 92 N 0.00 0.34 -7.05 1.46 5.08 -0.05 -3.46 114.58 110.90 2pku h GLU 92 Ca -0.00 -0.51 -0.56 0.00 -1.00 0.00 0.00 59.36 57.29 2pku h GLU 92 Cb 0.62 0.18 0.16 0.00 0.50 0.00 0.00 28.75 30.21 2pku h GLU 92 CO 0.04 1.21 0.45 0.28 -1.00 0.00 0.00 179.01 179.99 2pku n VAL 93 N -3.61 4.68 -4.40 3.13 0.31 -0.53 -5.03 118.33 112.87 2pku n VAL 93 Ca -0.09 -0.50 -0.20 0.00 -0.01 0.00 0.00 64.34 63.54 2pku n VAL 93 Cb 0.98 -1.44 -0.10 0.00 -0.91 0.00 0.00 33.84 32.36 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 -3.23 1.54 5.18 5.55 -0.14 -1.26 -5.00 119.74 122.38 2pku s LYS 94 Ca 0.81 -1.83 0.00 0.00 -1.36 0.00 0.00 55.97 53.59 2pku s LYS 94 Cb -0.39 -0.75 0.00 0.00 -1.68 0.00 0.00 37.83 35.01 2pku s LYS 94 CO 0.42 -0.16 0.00 0.41 -0.76 0.00 0.00 175.35 175.26 2pku n GLY 95 N -0.59 2.08 3.55 -3.33 0.00 -1.26 -4.32 105.19 101.33 2pku n GLY 95 Ca -0.03 -0.53 -0.40 0.00 0.00 0.00 0.00 46.02 45.06 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 3.23 0.13 1.61 -1.05 -1.26 -2.79 118.70 118.56 2pku s GLU 96 Ca 0.00 -0.40 -0.28 0.00 -0.15 0.00 0.00 54.97 54.14 2pku s GLU 96 Cb 0.00 -4.52 -0.07 0.00 -0.44 0.00 0.00 34.13 29.10 2pku s GLU 96 CO 0.00 -2.25 0.90 0.54 0.95 0.00 0.00 175.26 175.40 2pku s VAL 97 N 5.95 4.45 -0.02 1.83 0.11 0.33 -4.80 120.40 128.25 2pku s VAL 97 Ca 0.41 1.94 0.03 0.00 -2.93 0.00 0.00 61.98 61.43 2pku s VAL 97 Cb -0.06 -4.26 -0.03 0.00 -1.53 0.00 0.00 36.38 30.49 2pku s VAL 97 CO 0.09 0.39 -0.07 -0.89 -3.33 0.00 0.00 175.10 171.28 2pku s THR 98 N -0.37 3.63 -0.03 5.04 2.01 -1.26 0.52 115.64 125.18 2pku s THR 98 Ca 0.43 -0.71 0.00 0.00 0.31 0.00 0.00 61.69 61.72 2pku s THR 98 Cb -0.23 -2.55 0.03 0.00 0.01 0.00 0.00 72.50 69.76 2pku s THR 98 CO 0.28 0.45 0.02 -0.63 -0.69 0.00 0.00 174.62 174.05 2pku s ILE 99 N -0.94 0.04 -0.67 1.82 1.09 -0.58 -0.35 121.20 121.61 2pku s ILE 99 Ca 0.16 0.17 -0.20 0.00 -1.10 0.00 0.00 60.65 59.68 2pku s ILE 99 Cb -0.11 -0.16 0.09 0.00 -1.06 0.00 0.00 42.46 41.22 2pku s ILE 99 CO 0.06 0.12 0.87 -1.00 -0.10 0.00 0.00 174.94 174.89 2pku s HIS 100 N 1.11 2.88 0.35 3.97 3.76 -0.80 -1.75 115.29 124.81 2pku s HIS 100 Ca -0.09 -0.85 0.07 0.00 -0.15 0.00 0.00 55.06 54.05 2pku s HIS 100 Cb -0.13 -4.17 -0.02 0.00 1.11 0.00 0.00 32.58 29.37 2pku s HIS 100 CO -0.02 -1.48 0.37 1.52 -0.85 0.00 0.00 174.74 174.28 2pku s TYR 101 N 3.26 2.95 -0.19 1.40 1.13 0.65 -0.07 117.35 126.47 2pku s TYR 101 Ca 0.19 -0.30 -0.00 0.00 -1.41 0.00 0.00 57.07 55.55 2pku s TYR 101 Cb -0.18 -1.93 0.05 0.00 -1.10 0.00 0.00 41.96 38.80 2pku s TYR 101 CO 0.06 0.06 -0.05 -0.80 -2.51 0.00 0.00 175.55 172.30 2pku s ASN 102 N -4.09 3.24 0.20 -0.18 0.01 0.43 -0.76 114.94 113.80 2pku s ASN 102 Ca 0.44 -0.87 -0.30 0.00 -0.71 0.00 0.00 52.86 51.42 2pku s ASN 102 Cb -0.07 -1.02 -0.08 0.00 0.41 0.00 0.00 41.25 40.49 2pku s ASN 102 CO 0.29 -0.20 1.26 -0.75 -1.51 0.00 0.00 177.10 176.18 2pku s LYS 103 N 1.54 4.43 0.00 -0.60 2.47 -0.91 -1.00 119.74 125.67 2pku s LYS 103 Ca -0.02 1.99 0.00 0.00 -1.56 0.00 0.00 55.97 56.38 2pku s LYS 103 Cb -0.17 -3.21 0.00 0.00 -1.46 0.00 0.00 37.83 32.99 2pku s LYS 103 CO -0.07 -0.18 0.22 1.28 0.16 0.00 0.00 175.35 176.75