#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2pkx s VAL 3 N 0.00 1.38 -0.36 5.15 1.01 0.11 -0.10 120.40 127.58 2pkx s VAL 3 Ca 0.00 -0.64 -0.12 0.00 0.00 0.00 0.00 61.98 61.22 2pkx s VAL 3 Cb 0.00 -1.22 0.00 0.00 0.00 0.00 0.00 36.38 35.16 2pkx s VAL 3 CO 0.00 0.41 0.23 -0.22 0.00 0.00 0.00 175.10 175.52 2pkx s LEU 4 N 0.46 4.63 -0.23 3.92 2.96 -0.63 -0.64 118.68 129.16 2pkx s LEU 4 Ca -0.13 -0.68 -0.09 0.00 -0.22 0.00 0.00 54.13 53.00 2pkx s LEU 4 Cb -0.15 -2.09 -0.05 0.00 0.50 0.00 0.00 46.19 44.40 2pkx s LEU 4 CO 0.04 -0.31 0.13 -0.69 -1.32 0.00 0.00 176.35 174.20 2pkx s VAL 5 N 1.66 5.11 -0.32 1.68 1.01 0.62 0.19 120.40 130.36 2pkx s VAL 5 Ca 0.05 0.09 0.02 0.00 0.00 0.00 0.00 61.98 62.14 2pkx s VAL 5 Cb -0.18 -3.37 0.08 0.00 0.00 0.00 0.00 36.38 32.91 2pkx s VAL 5 CO 0.09 0.36 0.01 -0.69 0.00 0.00 0.00 175.10 174.87 2pkx s VAL 6 N 1.02 2.51 -0.22 2.92 1.01 0.17 0.27 120.40 128.07 2pkx s VAL 6 Ca 0.06 -1.89 -0.05 0.00 0.00 0.00 0.00 61.98 60.09 2pkx s VAL 6 Cb -0.14 -2.63 0.11 0.00 0.00 0.00 0.00 36.38 33.72 2pkx s VAL 6 CO 0.04 -0.33 0.42 -0.70 0.00 0.00 0.00 175.10 174.52 2pkx s GLU 7 N 1.06 0.34 0.36 2.72 2.56 -0.22 -1.23 118.70 124.30 2pkx s GLU 7 Ca 0.01 0.89 0.14 0.00 0.00 0.00 0.00 54.97 56.01 2pkx s GLU 7 Cb -0.20 0.10 0.70 0.00 2.00 0.00 0.00 34.13 36.73 2pkx s GLU 7 CO -0.05 -0.38 1.79 0.22 -0.56 0.00 0.00 175.26 176.27 2pkx h ASP 8 N 8.17 0.00 -3.25 -1.70 3.58 -1.80 -3.38 116.42 118.03 2pkx h ASP 8 Ca -0.17 0.00 -0.59 0.00 0.42 0.00 0.00 57.03 56.68 2pkx h ASP 8 Cb 1.12 0.00 -0.11 0.00 1.72 0.00 0.00 39.33 42.07 2pkx h ASP 8 CO 0.17 0.40 0.67 0.21 -2.88 0.00 0.00 179.24 177.82 2pkx s ASN 9 N -6.78 6.39 0.25 2.28 3.84 -1.26 -4.96 114.94 114.69 2pkx s ASN 9 Ca -0.02 -0.18 -0.06 0.00 0.21 0.00 0.00 52.86 52.80 2pkx s ASN 9 Cb 0.13 -2.47 0.46 0.00 -0.55 0.00 0.00 41.25 38.83 2pkx s ASN 9 CO 0.72 -1.27 1.62 0.00 -2.79 0.00 0.00 177.10 175.38 2pkx h ALA 10 N 9.34 0.79 -0.58 1.71 0.00 -1.98 -0.27 119.26 128.28 2pkx h ALA 10 Ca -0.26 0.26 -0.05 0.00 0.00 0.00 0.00 54.91 54.86 2pkx h ALA 10 Cb 1.07 0.47 -0.02 0.00 0.00 0.00 0.00 17.79 19.30 2pkx h ALA 10 CO 1.11 -0.44 0.15 1.25 0.00 0.00 0.00 179.25 181.32 2pkx h LEU 11 N 0.08 0.87 -0.22 0.00 5.85 -1.96 0.04 115.31 119.98 2pkx h LEU 11 Ca 0.43 -0.23 -0.08 0.00 0.84 0.00 0.00 57.88 58.85 2pkx h LEU 11 Cb 0.76 -0.23 -0.00 0.00 0.37 0.00 0.00 40.66 41.56 2pkx h LEU 11 CO -0.72 0.87 -0.16 0.25 -0.34 0.00 0.00 178.44 178.34 2pkx h LEU 12 N 0.83 0.52 -0.35 2.25 5.85 -1.81 0.15 115.31 122.75 2pkx h LEU 12 Ca 0.18 -0.45 0.07 0.00 0.84 0.00 0.00 57.88 58.52 2pkx h LEU 12 Cb 0.33 -0.14 -0.06 0.00 0.37 0.00 0.00 40.66 41.16 2pkx h LEU 12 CO -0.00 0.86 -0.03 -0.09 -0.34 0.00 0.00 178.44 178.84 2pkx h ARG 13 N 0.18 0.06 0.24 1.25 2.43 -1.00 0.53 114.38 118.08 2pkx h ARG 13 Ca 0.04 -0.00 -0.01 0.00 -0.81 0.00 0.00 59.98 59.20 2pkx h ARG 13 Cb 0.69 -0.01 0.00 0.00 -0.42 0.00 0.00 29.97 30.23 2pkx h ARG 13 CO 0.04 0.04 -0.12 0.45 -1.51 0.00 0.00 179.97 178.88 2pkx h HIS 14 N 0.06 -0.30 -0.73 2.20 3.86 -0.88 -0.82 115.15 118.53 2pkx h HIS 14 Ca 0.17 -0.01 0.12 0.00 -1.16 0.00 0.00 60.37 59.49 2pkx h HIS 14 Cb 0.25 0.10 -0.08 0.00 1.06 0.00 0.00 27.41 28.74 2pkx h HIS 14 CO -0.27 -0.10 0.33 0.45 0.86 0.00 0.00 177.93 179.20 2pkx h HIS 15 N -0.44 0.59 -0.52 2.45 3.86 -0.69 -1.93 115.15 118.46 2pkx h HIS 15 Ca -0.03 0.03 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 2pkx h HIS 15 Cb 0.34 -0.15 -0.02 0.00 1.06 0.00 0.00 27.41 28.63 2pkx h HIS 15 CO -0.03 0.16 0.28 -0.07 0.86 0.00 0.00 177.93 179.13 2pkx h LEU 16 N 0.53 0.65 -0.46 2.43 3.38 0.20 -2.52 115.31 119.53 2pkx h LEU 16 Ca 0.38 -0.10 0.03 0.00 0.09 0.00 0.00 57.88 58.28 2pkx h LEU 16 Cb 0.49 -0.17 -0.03 0.00 0.09 0.00 0.00 40.66 41.04 2pkx h LEU 16 CO -0.33 0.56 0.26 0.50 0.09 0.00 0.00 178.44 179.52 2pkx h LYS 17 N 0.69 0.50 -0.12 1.13 3.64 -0.42 -2.21 116.57 119.79 2pkx h LYS 17 Ca 0.18 -0.03 -0.19 0.00 -1.27 0.00 0.00 60.65 59.34 2pkx h LYS 17 Cb 0.06 -0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 31.77 2pkx h LYS 17 CO -0.03 0.33 -0.72 -0.39 -2.27 0.00 0.00 179.45 176.38 2pkx h VAL 18 N 0.52 1.34 -0.60 2.00 -1.51 -1.29 -0.72 116.25 115.99 2pkx h VAL 18 Ca 0.19 -2.04 0.08 0.00 -1.23 0.00 0.00 66.70 63.69 2pkx h VAL 18 Cb 0.04 2.02 -0.06 0.00 -2.13 0.00 0.00 31.29 31.16 2pkx h VAL 18 CO -0.10 0.63 0.27 1.56 -1.23 0.00 0.00 177.57 178.70 2pkx h GLN 19 N 0.37 0.48 -0.48 5.19 1.08 -1.26 0.37 115.11 120.86 2pkx h GLN 19 Ca -0.03 -0.03 -0.12 0.00 -1.45 0.00 0.00 58.65 57.02 2pkx h GLN 19 Cb 1.30 -0.11 -0.01 0.00 -0.05 0.00 0.00 27.48 28.61 2pkx h GLN 19 CO 0.13 0.32 -0.19 0.82 -0.95 0.00 0.00 178.83 178.96 2pkx h ILE 20 N 0.49 1.27 -0.66 2.54 2.04 -1.34 -1.89 117.51 119.96 2pkx h ILE 20 Ca 0.29 -1.34 -0.01 0.00 1.00 0.00 0.00 64.86 64.80 2pkx h ILE 20 Cb 0.29 1.12 -0.03 0.00 -0.74 0.00 0.00 36.82 37.46 2pkx h ILE 20 CO -0.25 0.46 0.38 1.56 0.00 0.00 0.00 178.15 180.31 2pkx h GLN 21 N 0.82 0.91 -0.68 2.37 4.20 -0.61 -2.65 115.11 119.48 2pkx h GLN 21 Ca 0.11 -0.09 0.05 0.00 0.06 0.00 0.00 58.65 58.78 2pkx h GLN 21 Cb 0.76 -0.19 -0.04 0.00 0.30 0.00 0.00 27.48 28.31 2pkx h GLN 21 CO 0.06 0.67 0.45 -0.44 -0.67 0.00 0.00 178.83 178.90 2pkx h ASP 22 N 0.91 0.66 0.00 1.46 3.32 0.02 0.62 116.42 123.41 2pkx h ASP 22 Ca 0.24 -0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.28 2pkx h ASP 22 Cb 0.00 -0.15 0.00 0.00 0.22 0.00 0.00 39.33 39.41 2pkx h ASP 22 CO -0.04 0.44 0.00 0.00 -1.72 0.00 0.00 179.24 177.92 2pkx n ALA 23 N -2.45 2.35 -0.46 3.45 0.00 -0.74 -4.92 120.51 117.75 2pkx n ALA 23 Ca 0.09 -0.13 0.00 0.00 0.00 0.00 0.00 53.44 53.41 2pkx n ALA 23 Cb 0.18 -1.33 0.00 0.00 0.00 0.00 0.00 19.45 18.30 2pkx n ALA 23 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 2pkx n GLY 24 N 0.43 0.74 3.93 0.00 0.00 0.21 -5.09 105.19 105.41 2pkx n GLY 24 Ca 0.15 -0.30 -0.24 0.00 0.00 0.00 0.00 46.02 45.63 2pkx n GLY 24 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2pkx s HIS 25 N -2.00 3.41 0.19 1.61 3.76 -1.11 -5.02 115.29 116.12 2pkx s HIS 25 Ca 0.00 0.04 -0.13 0.00 -0.15 0.00 0.00 55.06 54.82 2pkx s HIS 25 Cb 0.00 -1.60 -0.07 0.00 1.11 0.00 0.00 32.58 32.02 2pkx s HIS 25 CO 0.00 0.49 0.56 1.14 -0.85 0.00 0.00 174.74 176.09 2pkx s GLN 26 N -3.52 3.93 -0.09 1.40 -2.07 -1.26 -4.13 119.66 113.91 2pkx s GLN 26 Ca 0.34 0.44 0.01 0.00 -1.82 0.00 0.00 55.36 54.32 2pkx s GLN 26 Cb -0.10 -2.80 0.02 0.00 -1.09 0.00 0.00 33.01 29.04 2pkx s GLN 26 CO 0.28 0.40 -0.11 0.08 -1.32 0.00 0.00 175.29 174.62 2pkx s VAL 27 N -1.62 1.13 -0.15 3.63 1.01 -1.26 -0.72 120.40 122.42 2pkx s VAL 27 Ca 0.42 -0.42 -0.17 0.00 0.00 0.00 0.00 61.98 61.82 2pkx s VAL 27 Cb -0.13 -1.08 -0.04 0.00 0.00 0.00 0.00 36.38 35.12 2pkx s VAL 27 CO 0.20 0.37 0.43 -1.81 0.00 0.00 0.00 175.10 174.29 2pkx s ASP 28 N 1.16 6.57 -0.28 3.32 1.01 0.19 -4.97 116.67 123.66 2pkx s ASP 28 Ca -0.05 0.68 -0.01 0.00 0.71 0.00 0.00 52.55 53.87 2pkx s ASP 28 Cb -0.14 -2.26 0.04 0.00 1.01 0.00 0.00 42.92 41.58 2pkx s ASP 28 CO -0.02 -0.02 -0.03 1.51 0.21 0.00 0.00 175.17 176.82 2pkx s ASP 29 N 0.75 4.67 -0.06 0.27 -4.77 -1.26 -0.27 116.67 116.00 2pkx s ASP 29 Ca 0.22 -1.18 -0.02 0.00 -3.30 0.00 0.00 52.55 48.28 2pkx s ASP 29 Cb -0.15 -1.68 -0.04 0.00 -1.09 0.00 0.00 42.92 39.97 2pkx s ASP 29 CO 0.08 -0.22 0.03 0.00 0.70 0.00 0.00 175.17 175.77 2pkx s ALA 30 N 1.25 3.41 -0.02 2.11 0.00 0.14 -4.98 121.76 123.68 2pkx s ALA 30 Ca -0.04 -0.82 0.12 0.00 0.00 0.00 0.00 51.96 51.21 2pkx s ALA 30 Cb -0.19 -1.54 -0.14 0.00 0.00 0.00 0.00 23.12 21.26 2pkx s ALA 30 CO -0.02 0.62 1.12 0.93 0.00 0.00 0.00 175.76 178.41 2pkx h GLU 31 N 4.80 0.00 0.00 0.00 5.08 -1.85 -0.57 114.58 122.04 2pkx h GLU 31 Ca -0.51 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 57.70 2pkx h GLU 31 Cb 1.19 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 30.41 2pkx h GLU 31 CO 0.57 0.66 -0.06 -0.40 -1.00 0.00 0.00 179.01 178.78 2pkx n ASP 32 N -3.18 -0.92 -0.20 1.42 5.68 -1.26 -3.41 116.55 114.68 2pkx n ASP 32 Ca -0.04 -2.16 -0.08 0.00 -0.50 0.00 0.00 54.79 52.01 2pkx n ASP 32 Cb 0.90 1.69 0.02 0.00 -1.14 0.00 0.00 41.12 42.59 2pkx n ASP 32 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 2pkx h ALA 33 N 1.83 0.73 -0.34 2.12 0.00 -1.94 -1.88 119.26 119.78 2pkx h ALA 33 Ca -0.17 -0.17 -0.06 0.00 0.00 0.00 0.00 54.91 54.51 2pkx h ALA 33 Cb 0.75 -0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.30 2pkx h ALA 33 CO 0.23 0.37 -0.00 -0.22 0.00 0.00 0.00 179.25 179.63 2pkx h LYS 34 N 0.78 0.60 -0.20 0.00 3.64 -1.96 -0.46 116.57 118.98 2pkx h LYS 34 Ca 0.19 -0.19 -0.04 0.00 -1.27 0.00 0.00 60.65 59.34 2pkx h LYS 34 Cb 0.23 -0.05 -0.01 0.00 -0.41 0.00 0.00 32.23 31.98 2pkx h LYS 34 CO -0.01 0.73 -0.04 1.49 -2.27 0.00 0.00 179.45 179.35 2pkx h GLU 35 N 0.41 0.29 -0.49 1.90 4.81 -1.96 -0.87 114.58 118.67 2pkx h GLU 35 Ca 0.10 -0.05 0.02 0.00 -0.13 0.00 0.00 59.36 59.29 2pkx h GLU 35 Cb 0.46 -0.05 -0.03 0.00 0.63 0.00 0.00 28.75 29.76 2pkx h GLU 35 CO 0.02 0.36 0.30 0.00 -0.73 0.00 0.00 179.01 178.96 2pkx h ALA 36 N 1.68 0.62 -0.61 2.92 0.00 -0.43 -1.97 119.26 121.48 2pkx h ALA 36 Ca 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 54.91 54.93 2pkx h ALA 36 Cb 0.26 -0.16 -0.03 0.00 0.00 0.00 0.00 17.79 17.86 2pkx h ALA 36 CO 0.01 0.01 0.27 -0.44 0.00 0.00 0.00 179.25 179.11 2pkx h ASP 37 N 0.61 0.78 0.48 0.00 5.19 -0.37 -1.23 116.42 121.89 2pkx h ASP 37 Ca 0.19 -0.09 -0.01 0.00 -0.62 0.00 0.00 57.03 56.50 2pkx h ASP 37 Cb -0.01 -0.20 -0.02 0.00 0.18 0.00 0.00 39.33 39.27 2pkx h ASP 37 CO -0.07 0.68 -0.44 0.22 -3.12 0.00 0.00 179.24 176.51 2pkx h TYR 38 N 0.86 -1.21 -0.92 4.55 3.20 -0.62 -1.82 116.97 121.00 2pkx h TYR 38 Ca 0.21 0.01 0.03 0.00 3.14 0.00 0.00 58.73 62.11 2pkx h TYR 38 Cb 0.12 0.47 -0.05 0.00 1.54 0.00 0.00 36.73 38.80 2pkx h TYR 38 CO 0.01 -0.61 0.61 1.88 -1.64 0.00 0.00 178.16 178.40 2pkx h TYR 39 N -0.93 1.14 -0.78 -3.82 0.05 -1.11 -2.16 116.97 109.36 2pkx h TYR 39 Ca -0.05 0.03 -0.02 0.00 0.05 0.00 0.00 58.73 58.74 2pkx h TYR 39 Cb 0.81 -0.38 -0.04 0.00 1.01 0.00 0.00 36.73 38.13 2pkx h TYR 39 CO -0.21 0.68 0.42 1.25 -1.05 0.00 0.00 178.16 179.24 2pkx h LEU 40 N 1.19 0.98 -1.40 3.88 6.46 -1.15 0.93 115.31 126.20 2pkx h LEU 40 Ca 0.36 -0.10 -0.05 0.00 -0.12 0.00 0.00 57.88 57.96 2pkx h LEU 40 Cb -0.03 -0.25 -0.01 0.00 -0.73 0.00 0.00 40.66 39.64 2pkx h LEU 40 CO -0.10 0.80 -0.26 0.78 -0.62 0.00 0.00 178.44 179.05 2pkx h ASN 41 N 1.08 0.00 0.01 1.25 -0.26 -1.03 -3.25 115.58 113.38 2pkx h ASN 41 Ca 0.27 0.00 -0.00 0.00 -0.56 0.00 0.00 56.30 56.01 2pkx h ASN 41 Cb 0.05 0.00 0.00 0.00 -1.06 0.00 0.00 38.32 37.31 2pkx h ASN 41 CO -0.04 0.26 -0.00 -0.33 -1.06 0.00 0.00 177.43 176.25 2pkx h GLU 42 N 0.00 -0.01 -3.03 0.81 4.39 -0.59 -3.47 114.58 112.68 2pkx h GLU 42 Ca -0.00 0.00 -0.17 0.00 0.34 0.00 0.00 59.36 59.53 2pkx h GLU 42 Cb 0.61 0.00 -0.27 0.00 -0.10 0.00 0.00 28.75 28.99 2pkx h GLU 42 CO 0.03 0.80 -0.42 -1.01 -1.16 0.00 0.00 179.01 177.25 2pkx s HIS 43 N -2.35 -0.33 -0.23 4.33 3.76 0.21 -5.11 115.29 115.57 2pkx s HIS 43 Ca -0.16 0.79 -0.29 0.00 -0.15 0.00 0.00 55.06 55.25 2pkx s HIS 43 Cb -0.02 0.10 -0.02 0.00 1.11 0.00 0.00 32.58 33.75 2pkx s HIS 43 CO 0.59 -0.19 1.46 0.42 -0.85 0.00 0.00 174.74 176.18 2pkx s ILE 44 N 0.58 3.92 0.64 0.60 -1.09 -1.26 -4.18 121.20 120.42 2pkx s ILE 44 Ca -0.04 1.06 -0.10 0.00 -2.23 0.00 0.00 60.65 59.34 2pkx s ILE 44 Cb -0.05 -3.89 -0.02 0.00 -1.58 0.00 0.00 42.46 36.92 2pkx s ILE 44 CO -0.03 -0.32 1.03 -2.16 -1.23 0.00 0.00 174.94 172.22 2pkx s PRO 45 N 4.30 3.27 0.34 2.79 0.04 -1.26 -4.96 135.00 139.52 2pkx s PRO 45 Ca 0.64 0.55 0.26 0.00 0.04 0.00 0.00 61.00 62.49 2pkx s PRO 45 Cb -0.22 -2.09 0.89 0.00 0.04 0.00 0.00 34.50 33.11 2pkx s PRO 45 CO 0.25 -0.73 1.77 -0.44 0.04 0.00 0.00 177.00 177.89 2pkx h ASP 46 N -0.39 0.00 -4.06 6.66 5.19 -0.90 -3.46 116.42 119.45 2pkx h ASP 46 Ca -0.45 0.00 0.07 0.00 -0.62 0.00 0.00 57.03 56.04 2pkx h ASP 46 Cb 1.22 0.00 -0.23 0.00 0.18 0.00 0.00 39.33 40.50 2pkx h ASP 46 CO 0.63 0.00 0.52 -0.51 -3.12 0.00 0.00 179.24 176.76 2pkx s ILE 47 N -3.30 0.00 -0.07 0.35 2.07 -1.22 -4.34 121.20 114.69 2pkx s ILE 47 Ca 0.06 0.00 0.05 0.00 -1.41 0.00 0.00 60.65 59.35 2pkx s ILE 47 Cb 0.09 -1.00 -0.00 0.00 0.13 0.00 0.00 42.46 41.68 2pkx s ILE 47 CO 0.54 0.00 -0.22 0.00 -1.91 0.00 0.00 174.94 173.35 2pkx s ALA 48 N -0.97 1.96 -0.26 1.50 0.00 -0.65 -1.60 121.76 121.74 2pkx s ALA 48 Ca -0.02 -0.89 -0.09 0.00 0.00 0.00 0.00 51.96 50.97 2pkx s ALA 48 Cb -0.01 -0.68 -0.04 0.00 0.00 0.00 0.00 23.12 22.39 2pkx s ALA 48 CO 0.01 0.31 0.11 0.42 0.00 0.00 0.00 175.76 176.62 2pkx s ILE 49 N 0.15 4.68 -0.21 0.00 1.01 0.13 -1.21 121.20 125.74 2pkx s ILE 49 Ca -0.11 -0.04 0.01 0.00 0.00 0.00 0.00 60.65 60.51 2pkx s ILE 49 Cb -0.15 -3.21 0.05 0.00 0.01 0.00 0.00 42.46 39.16 2pkx s ILE 49 CO 0.05 0.31 -0.09 -0.69 0.00 0.00 0.00 174.94 174.52 2pkx s VAL 50 N 1.66 1.63 0.26 2.92 1.01 0.19 0.44 120.40 128.52 2pkx s VAL 50 Ca 0.07 -1.10 -0.29 0.00 0.00 0.00 0.00 61.98 60.66 2pkx s VAL 50 Cb -0.15 -1.76 -0.09 0.00 0.00 0.00 0.00 36.38 34.37 2pkx s VAL 50 CO 0.06 0.08 0.97 -0.62 0.00 0.00 0.00 175.10 175.60 2pkx s ASP 51 N 1.38 7.51 0.38 3.32 -1.08 -0.36 -0.55 116.67 127.27 2pkx s ASP 51 Ca -0.03 1.98 0.20 0.00 -0.52 0.00 0.00 52.55 54.18 2pkx s ASP 51 Cb -0.17 -2.61 0.24 0.00 -1.46 0.00 0.00 42.92 38.92 2pkx s ASP 51 CO -0.07 0.06 1.55 -0.07 0.52 0.00 0.00 175.17 177.15 2pkx h LEU 52 N 3.88 0.00 -5.22 -1.34 3.38 -1.78 -3.39 115.31 110.84 2pkx h LEU 52 Ca -0.46 0.00 -0.69 0.00 0.09 0.00 0.00 57.88 56.83 2pkx h LEU 52 Cb 1.20 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.95 2pkx h LEU 52 CO 0.67 0.19 3.57 0.61 0.09 0.00 0.00 178.44 183.57 2pkx n GLY 53 N 1.14 4.40 3.86 0.83 0.00 -1.26 -1.56 105.19 112.61 2pkx n GLY 53 Ca 0.03 -1.59 -0.35 0.00 0.00 0.00 0.00 46.02 44.11 2pkx n GLY 53 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2pkx s LEU 54 N 0.09 4.37 0.08 0.99 1.43 -1.26 -4.58 118.68 119.80 2pkx s LEU 54 Ca 0.65 0.79 -0.06 0.00 -1.03 0.00 0.00 54.13 54.47 2pkx s LEU 54 Cb 0.17 -2.86 -0.26 0.00 0.03 0.00 0.00 46.19 43.28 2pkx s LEU 54 CO -0.07 0.21 1.15 1.55 0.23 0.00 0.00 176.35 179.43 2pkx h PRO 55 N 3.94 0.35 -0.18 1.29 0.13 -1.91 -3.37 132.00 132.24 2pkx h PRO 55 Ca -0.50 -0.53 0.02 0.00 -0.87 0.00 0.00 66.00 64.12 2pkx h PRO 55 Cb 1.20 0.19 -0.04 0.00 0.13 0.00 0.00 31.00 32.48 2pkx h PRO 55 CO 0.65 1.23 -0.29 0.22 -0.23 0.00 0.00 178.00 179.59 2pkx h ASP 56 N 0.12 -0.95 -1.87 1.44 1.82 -1.95 -3.46 116.42 111.57 2pkx h ASP 56 Ca -0.14 0.12 0.11 0.00 -0.39 0.00 0.00 57.03 56.73 2pkx h ASP 56 Cb 1.92 0.39 -0.23 0.00 0.68 0.00 0.00 39.33 42.09 2pkx h ASP 56 CO 0.21 -0.22 0.09 -0.70 -1.61 0.00 0.00 179.24 177.01 2pkx s GLU 57 N -4.36 0.47 0.43 0.28 2.12 -1.26 -4.99 118.70 111.39 2pkx s GLU 57 Ca -0.07 1.05 -0.26 0.00 0.36 0.00 0.00 54.97 56.05 2pkx s GLU 57 Cb 0.04 0.50 -0.09 0.00 0.26 0.00 0.00 34.13 34.84 2pkx s GLU 57 CO 0.31 -0.14 1.45 0.16 -0.54 0.00 0.00 175.26 176.50 2pkx s ASP 58 N 2.33 5.97 0.20 -1.70 1.47 -1.26 -4.52 116.67 119.16 2pkx s ASP 58 Ca -0.06 2.96 -0.10 0.00 1.18 0.00 0.00 52.55 56.53 2pkx s ASP 58 Cb -0.08 -2.66 0.26 0.00 -0.34 0.00 0.00 42.92 40.11 2pkx s ASP 58 CO -0.18 -1.12 1.22 0.61 0.68 0.00 0.00 175.17 176.38 2pkx n GLY 59 N 0.55 -1.48 0.23 2.12 0.00 -0.60 -1.52 105.19 104.48 2pkx n GLY 59 Ca 0.04 0.86 -0.03 0.00 0.00 0.00 0.00 46.02 46.89 2pkx n GLY 59 CO 0.00 0.00 0.00 1.41 0.00 0.00 0.00 173.32 174.73 2pkx h LEU 60 N 0.00 0.42 -0.68 0.99 4.07 -1.90 0.09 115.31 118.30 2pkx h LEU 60 Ca 0.32 0.03 0.00 0.00 0.08 0.00 0.00 57.88 58.31 2pkx h LEU 60 Cb 0.51 -0.04 -0.03 0.00 1.08 0.00 0.00 40.66 42.18 2pkx h LEU 60 CO -0.79 0.28 0.44 0.28 -1.08 0.00 0.00 178.44 177.56 2pkx h SER 61 N 0.56 0.80 0.03 -0.43 0.02 -1.63 0.17 113.55 113.06 2pkx h SER 61 Ca 0.26 -0.04 0.02 0.00 -0.84 0.00 0.00 61.79 61.19 2pkx h SER 61 Cb 0.18 -0.20 -0.03 0.00 0.14 0.00 0.00 62.40 62.49 2pkx h SER 61 CO -0.18 0.59 -0.15 0.25 -1.14 0.00 0.00 176.83 176.20 2pkx h LEU 62 N 0.93 -0.44 -0.58 5.07 6.46 -0.88 0.18 115.31 126.04 2pkx h LEU 62 Ca 0.25 0.06 -0.06 0.00 -0.12 0.00 0.00 57.88 58.01 2pkx h LEU 62 Cb -0.08 0.18 -0.02 0.00 -0.73 0.00 0.00 40.66 40.01 2pkx h LEU 62 CO -0.05 -0.21 0.12 0.40 -0.62 0.00 0.00 178.44 178.07 2pkx h ILE 63 N -0.27 1.25 -0.78 4.05 2.04 -0.44 0.22 117.51 123.58 2pkx h ILE 63 Ca 0.04 -0.94 -0.02 0.00 1.00 0.00 0.00 64.86 64.94 2pkx h ILE 63 Cb 0.32 0.75 -0.04 0.00 -0.74 0.00 0.00 36.82 37.11 2pkx h ILE 63 CO -0.13 0.35 0.40 0.03 0.00 0.00 0.00 178.15 178.80 2pkx h ARG 64 N 0.84 1.10 -0.14 2.37 3.08 -0.43 0.09 114.38 121.29 2pkx h ARG 64 Ca 0.18 -0.14 -0.04 0.00 0.07 0.00 0.00 59.98 60.04 2pkx h ARG 64 Cb 0.38 -0.21 -0.00 0.00 0.08 0.00 0.00 29.97 30.22 2pkx h ARG 64 CO 0.01 0.83 -0.09 -0.09 -1.07 0.00 0.00 179.97 179.56 2pkx h ARG 65 N 1.10 0.31 -0.26 0.04 2.43 -0.11 -1.86 114.38 116.04 2pkx h ARG 65 Ca 0.27 -0.14 0.04 0.00 -0.81 0.00 0.00 59.98 59.34 2pkx h ARG 65 Cb 0.07 -0.01 -0.03 0.00 -0.42 0.00 0.00 29.97 29.58 2pkx h ARG 65 CO -0.04 0.65 0.04 -1.49 -1.51 0.00 0.00 179.97 177.63 2pkx h TRP 66 N -0.03 0.07 -0.89 2.20 6.55 -0.81 -1.28 115.95 121.75 2pkx h TRP 66 Ca 0.03 0.02 0.01 0.00 0.95 0.00 0.00 58.89 59.90 2pkx h TRP 66 Cb 0.57 0.01 -0.05 0.00 -0.86 0.00 0.00 29.16 28.83 2pkx h TRP 66 CO 0.07 0.01 0.59 0.00 -1.05 0.00 0.00 178.44 178.06 2pkx h ARG 67 N 0.14 1.17 0.00 0.49 2.47 -0.89 -0.05 114.38 117.71 2pkx h ARG 67 Ca 0.12 -0.07 -0.07 0.00 -1.26 0.00 0.00 59.98 58.70 2pkx h ARG 67 Cb 0.13 -0.26 -0.01 0.00 -1.65 0.00 0.00 29.97 28.17 2pkx h ARG 67 CO -0.17 0.77 -0.32 0.66 0.56 0.00 0.00 179.97 181.48 2pkx h SER 68 N 1.20 0.00 -0.32 7.04 4.64 -1.07 -1.88 113.55 123.15 2pkx h SER 68 Ca 0.33 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.65 2pkx h SER 68 Cb -0.12 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 61.97 2pkx h SER 68 CO -0.08 0.32 0.00 0.59 -0.87 0.00 0.00 176.83 176.79 2pkx n ASN 69 N -3.79 3.56 -2.21 4.97 4.13 -0.51 -4.91 115.26 116.50 2pkx n ASN 69 Ca -0.01 -2.49 -0.17 0.00 1.68 0.00 0.00 54.58 53.58 2pkx n ASN 69 Cb 0.41 -0.59 0.01 0.00 -1.54 0.00 0.00 39.78 38.07 2pkx n ASN 69 CO 0.00 0.00 0.00 -0.67 0.28 0.00 0.00 177.26 176.87 2pkx n ASP 70 N 0.36 -5.13 -4.52 6.41 2.03 -0.71 -4.97 116.55 110.03 2pkx n ASP 70 Ca 0.15 -0.13 -0.43 0.00 0.52 0.00 0.00 54.79 54.90 2pkx n ASP 70 Cb 0.75 -4.09 -0.06 0.00 -0.72 0.00 0.00 41.12 37.00 2pkx n ASP 70 CO 0.00 0.00 0.00 -0.69 -1.92 0.00 0.00 177.20 174.59 2pkx s VAL 71 N -2.96 4.76 -1.19 5.18 1.01 -0.11 -4.92 120.40 122.17 2pkx s VAL 71 Ca 0.13 0.16 0.10 0.00 0.00 0.00 0.00 61.98 62.37 2pkx s VAL 71 Cb -0.06 -4.26 0.06 0.00 0.00 0.00 0.00 36.38 32.12 2pkx s VAL 71 CO 0.16 -0.68 0.77 -1.54 0.00 0.00 0.00 175.10 173.81 2pkx n SER 72 N 6.45 1.68 -4.48 3.32 3.41 -1.26 -4.13 113.62 118.60 2pkx n SER 72 Ca -0.01 -1.34 -0.38 0.00 -0.26 0.00 0.00 58.87 56.89 2pkx n SER 72 Cb 0.48 0.13 0.05 0.00 -0.26 0.00 0.00 64.21 64.61 2pkx n SER 72 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 2pkx n LEU 73 N 0.35 1.15 -4.75 1.04 -0.00 -1.26 -4.89 117.00 108.64 2pkx n LEU 73 Ca 0.06 0.71 -0.42 0.00 -0.00 0.00 0.00 56.01 56.35 2pkx n LEU 73 Cb 0.24 -1.21 -0.01 0.00 -0.00 0.00 0.00 43.42 42.44 2pkx n LEU 73 CO 0.08 -2.93 1.23 -2.65 -0.00 0.00 0.00 177.39 173.12 2pkx n PRO 74 N -0.34 2.70 -4.65 1.47 -0.02 -1.26 -4.88 135.00 128.02 2pkx n PRO 74 Ca 0.11 0.96 -0.27 0.00 -2.02 0.00 0.00 63.50 62.29 2pkx n PRO 74 Cb 0.48 -2.74 -0.17 0.00 -0.02 0.00 0.00 33.50 31.06 2pkx n PRO 74 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 2pkx s ILE 75 N -0.14 1.36 -0.20 4.25 1.01 -1.26 -1.64 121.20 124.57 2pkx s ILE 75 Ca 0.63 -0.60 -0.03 0.00 0.00 0.00 0.00 60.65 60.64 2pkx s ILE 75 Cb -0.49 -1.23 -0.01 0.00 0.01 0.00 0.00 42.46 40.73 2pkx s ILE 75 CO 0.50 0.41 -0.05 -0.22 0.00 0.00 0.00 174.94 175.58 2pkx s LEU 76 N 0.71 2.91 0.11 2.97 2.96 -0.35 -0.04 118.68 127.94 2pkx s LEU 76 Ca -0.13 -0.36 -0.08 0.00 -0.22 0.00 0.00 54.13 53.34 2pkx s LEU 76 Cb -0.16 -1.73 -0.06 0.00 0.50 0.00 0.00 46.19 44.74 2pkx s LEU 76 CO 0.03 0.02 0.41 -0.69 -1.32 0.00 0.00 176.35 174.80 2pkx s VAL 77 N 1.26 5.10 -0.15 1.68 1.01 -0.40 -0.63 120.40 128.27 2pkx s VAL 77 Ca 0.03 0.32 -0.03 0.00 0.00 0.00 0.00 61.98 62.31 2pkx s VAL 77 Cb -0.14 -3.63 -0.02 0.00 0.00 0.00 0.00 36.38 32.58 2pkx s VAL 77 CO -0.02 0.18 -0.06 -0.76 0.00 0.00 0.00 175.10 174.44 2pkx s LEU 78 N -2.23 3.10 0.10 3.92 1.02 0.29 -1.08 118.68 123.80 2pkx s LEU 78 Ca 0.37 -0.18 -0.10 0.00 0.02 0.00 0.00 54.13 54.23 2pkx s LEU 78 Cb -0.13 -1.73 0.00 0.00 0.02 0.00 0.00 46.19 44.35 2pkx s LEU 78 CO 0.20 0.17 0.23 0.28 0.02 0.00 0.00 176.35 177.26 2pkx s THR 79 N 0.35 0.12 -0.13 5.49 -1.32 0.55 -2.28 115.64 118.42 2pkx s THR 79 Ca -0.06 -1.11 0.13 0.00 -1.21 0.00 0.00 61.69 59.44 2pkx s THR 79 Cb -0.15 -1.37 -0.18 0.00 -1.51 0.00 0.00 72.50 69.30 2pkx s THR 79 CO 0.04 -0.56 0.06 0.00 -2.21 0.00 0.00 174.62 171.95 2pkx n ALA 80 N -0.10 1.70 -1.39 11.08 0.00 -1.26 0.12 120.51 130.65 2pkx n ALA 80 Ca -0.14 -0.89 -0.46 0.00 0.00 0.00 0.00 53.44 51.94 2pkx n ALA 80 Cb 0.63 -0.07 -0.02 0.00 0.00 0.00 0.00 19.45 19.99 2pkx n ALA 80 CO 0.00 0.00 0.00 2.89 0.00 0.00 0.00 177.50 180.39 2pkx n ARG 81 N -2.49 0.11 -0.08 0.00 -4.01 -1.26 -4.77 116.66 104.17 2pkx n ARG 81 Ca -0.22 0.04 -0.15 0.00 -1.04 0.00 0.00 57.85 56.48 2pkx n ARG 81 Cb 0.92 -1.08 -0.05 0.00 -3.04 0.00 0.00 32.46 29.22 2pkx n ARG 81 CO 0.00 0.00 0.00 0.39 -3.04 0.00 0.00 177.63 174.98 2pkx n GLU 82 N 1.04 0.37 -1.48 2.89 -0.58 -1.26 -4.89 120.64 116.73 2pkx n GLU 82 Ca 0.16 0.16 -0.56 0.00 -0.42 0.00 0.00 57.16 56.50 2pkx n GLU 82 Cb 0.30 -1.13 -0.07 0.00 -0.57 0.00 0.00 31.44 29.97 2pkx n GLU 82 CO 0.00 0.00 0.00 0.45 -0.48 0.00 0.00 177.13 177.10 2pkx n SER 83 N -3.91 -0.19 0.27 1.62 2.88 -1.26 -4.73 113.62 108.29 2pkx n SER 83 Ca -0.27 1.15 0.11 0.00 -1.33 0.00 0.00 58.87 58.52 2pkx n SER 83 Cb 0.62 -0.95 0.74 0.00 -0.75 0.00 0.00 64.21 63.87 2pkx n SER 83 CO 0.00 0.00 0.00 4.11 -1.23 0.00 0.00 175.04 177.92 2pkx h TRP 84 N 2.59 0.00 -0.13 0.66 5.08 -2.00 0.18 115.95 122.33 2pkx h TRP 84 Ca -0.45 0.00 -0.14 0.00 1.08 0.00 0.00 58.89 59.38 2pkx h TRP 84 Cb 1.43 0.00 -0.01 0.00 -3.00 0.00 0.00 29.16 27.57 2pkx h TRP 84 CO 0.53 0.00 -0.52 1.96 -1.28 0.00 0.00 178.44 179.14 2pkx h GLN 85 N 0.00 0.35 -0.37 0.12 4.20 -2.00 -2.88 115.11 114.54 2pkx h GLN 85 Ca -0.00 -0.21 -0.14 0.00 0.06 0.00 0.00 58.65 58.36 2pkx h GLN 85 Cb 0.01 0.02 -0.01 0.00 0.30 0.00 0.00 27.48 27.80 2pkx h GLN 85 CO 0.00 0.79 -0.31 -0.44 -0.67 0.00 0.00 178.83 178.19 2pkx h ASP 86 N 0.28 0.91 0.17 1.46 3.32 -1.05 -2.07 116.42 119.44 2pkx h ASP 86 Ca 0.01 -0.45 0.01 0.00 0.02 0.00 0.00 57.03 56.62 2pkx h ASP 86 Cb 1.00 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 40.27 2pkx h ASP 86 CO 0.09 1.17 -0.25 0.11 -1.72 0.00 0.00 179.24 178.64 2pkx h LYS 87 N 0.66 -0.47 -0.99 3.56 6.56 -1.16 -2.73 116.57 122.00 2pkx h LYS 87 Ca 0.06 0.03 0.14 0.00 -1.06 0.00 0.00 60.65 59.82 2pkx h LYS 87 Cb 0.90 0.11 -0.09 0.00 -0.57 0.00 0.00 32.23 32.57 2pkx h LYS 87 CO 0.08 -0.31 0.62 0.28 -2.06 0.00 0.00 179.45 178.06 2pkx h VAL 88 N -0.48 0.87 -0.92 0.50 2.07 -1.46 -1.78 116.25 115.05 2pkx h VAL 88 Ca 0.02 -0.32 0.05 0.00 0.82 0.00 0.00 66.70 67.26 2pkx h VAL 88 Cb 0.49 -0.13 -0.06 0.00 -1.52 0.00 0.00 31.29 30.06 2pkx h VAL 88 CO -0.11 0.17 0.59 -0.08 0.02 0.00 0.00 177.57 178.16 2pkx h GLU 89 N 0.93 1.09 -0.76 1.57 4.81 -1.07 -1.63 114.58 119.52 2pkx h GLU 89 Ca 0.51 -0.07 -0.04 0.00 -0.13 0.00 0.00 59.36 59.63 2pkx h GLU 89 Cb 0.59 -0.25 -0.03 0.00 0.63 0.00 0.00 28.75 29.69 2pkx h GLU 89 CO -0.28 0.72 0.30 -0.39 -0.73 0.00 0.00 179.01 178.63 2pkx h VAL 90 N 1.13 1.26 -0.59 0.32 -1.51 -1.17 0.34 116.25 116.02 2pkx h VAL 90 Ca 0.38 -0.81 -0.10 0.00 -1.23 0.00 0.00 66.70 64.94 2pkx h VAL 90 Cb 0.07 0.36 -0.02 0.00 -2.13 0.00 0.00 31.29 29.57 2pkx h VAL 90 CO -0.14 0.33 -0.02 -0.07 -1.23 0.00 0.00 177.57 176.44 2pkx h LEU 91 N 1.10 1.03 -0.79 4.19 3.38 -1.48 -2.50 115.31 120.24 2pkx h LEU 91 Ca 0.25 -0.30 0.12 0.00 0.09 0.00 0.00 57.88 58.04 2pkx h LEU 91 Cb 0.22 -0.28 -0.08 0.00 0.09 0.00 0.00 40.66 40.61 2pkx h LEU 91 CO -0.02 1.09 0.40 0.28 0.09 0.00 0.00 178.44 180.28 2pkx h SER 92 N 0.95 0.51 -0.32 -0.43 0.02 -0.44 -2.32 113.55 111.52 2pkx h SER 92 Ca 0.17 0.07 0.09 0.00 -0.84 0.00 0.00 61.79 61.28 2pkx h SER 92 Cb 0.58 -0.01 -0.01 0.00 0.14 0.00 0.00 62.40 63.09 2pkx h SER 92 CO 0.03 0.26 0.25 0.00 -1.14 0.00 0.00 176.83 176.23 2pkx h ALA 93 N 1.50 2.19 0.00 3.77 0.00 -0.52 -3.45 119.26 122.74 2pkx h ALA 93 Ca 0.41 -0.01 0.00 0.00 0.00 0.00 0.00 54.91 55.31 2pkx h ALA 93 Cb 0.50 0.02 0.00 0.00 0.00 0.00 0.00 17.79 18.32 2pkx h ALA 93 CO -0.31 -0.42 0.00 0.41 0.00 0.00 0.00 179.25 178.93 2pkx n GLY 94 N -1.55 0.19 3.76 0.00 0.00 -0.87 -3.97 105.19 102.75 2pkx n GLY 94 Ca 0.05 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.70 2pkx n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2pkx s ALA 95 N -0.76 2.69 -0.05 4.61 0.00 -1.10 -4.77 121.76 122.38 2pkx s ALA 95 Ca 0.00 1.08 0.12 0.00 0.00 0.00 0.00 51.96 53.16 2pkx s ALA 95 Cb 0.00 -3.47 -0.23 0.00 0.00 0.00 0.00 23.12 19.42 2pkx s ALA 95 CO 0.00 -1.12 0.63 -0.25 0.00 0.00 0.00 175.76 175.02 2pkx n ASP 96 N -1.24 0.91 -2.98 0.00 8.00 0.94 -4.42 116.55 117.77 2pkx n ASP 96 Ca 0.12 0.40 -0.07 0.00 0.71 0.00 0.00 54.79 55.94 2pkx n ASP 96 Cb 0.48 -0.08 0.03 0.00 -0.02 0.00 0.00 41.12 41.53 2pkx n ASP 96 CO 0.00 0.00 0.00 -1.81 -0.39 0.00 0.00 177.20 175.00 2pkx s ASP 97 N -6.12 0.03 -0.02 -2.24 1.01 -1.14 -5.02 116.67 103.17 2pkx s ASP 97 Ca -0.06 -1.04 -0.27 0.00 0.71 0.00 0.00 52.55 51.89 2pkx s ASP 97 Cb 0.08 0.75 0.06 0.00 1.01 0.00 0.00 42.92 44.81 2pkx s ASP 97 CO 0.82 -1.49 0.60 -0.72 0.21 0.00 0.00 175.17 174.59 2pkx s TYR 98 N -2.08 -0.54 -0.02 4.23 -0.85 -1.26 -1.28 117.35 115.56 2pkx s TYR 98 Ca 0.18 0.85 0.06 0.00 -0.52 0.00 0.00 57.07 57.65 2pkx s TYR 98 Cb -0.04 0.36 -0.02 0.00 0.38 0.00 0.00 41.96 42.64 2pkx s TYR 98 CO 0.10 -0.60 -0.20 0.08 -1.52 0.00 0.00 175.55 173.41 2pkx s VAL 99 N -1.56 1.57 0.23 -3.49 1.01 -0.24 -4.93 120.40 113.00 2pkx s VAL 99 Ca -0.10 -0.85 -0.21 0.00 0.00 0.00 0.00 61.98 60.82 2pkx s VAL 99 Cb -0.01 -1.30 -0.08 0.00 0.00 0.00 0.00 36.38 34.98 2pkx s VAL 99 CO 0.06 0.44 0.76 0.42 0.00 0.00 0.00 175.10 176.78 2pkx s THR 100 N -0.46 4.50 -0.13 3.92 -4.23 -1.26 -0.33 115.64 117.65 2pkx s THR 100 Ca 0.08 1.40 -0.12 0.00 -1.18 0.00 0.00 61.69 61.86 2pkx s THR 100 Cb -0.08 -3.91 -0.05 0.00 1.34 0.00 0.00 72.50 69.81 2pkx s THR 100 CO -0.01 0.24 0.27 -1.59 -0.54 0.00 0.00 174.62 172.99 2pkx s LYS 101 N -1.89 4.05 0.61 3.99 -2.85 0.31 -3.69 119.74 120.27 2pkx s LYS 101 Ca 0.43 0.08 -0.10 0.00 -1.00 0.00 0.00 55.97 55.38 2pkx s LYS 101 Cb -0.18 -3.35 -0.04 0.00 -2.06 0.00 0.00 37.83 32.21 2pkx s LYS 101 CO 0.22 0.42 1.01 -1.25 0.10 0.00 0.00 175.35 175.84 2pkx s PRO 102 N -0.07 3.56 0.19 1.78 0.04 -1.26 -4.70 135.00 134.53 2pkx s PRO 102 Ca 0.17 0.68 -0.05 0.00 0.04 0.00 0.00 61.00 61.83 2pkx s PRO 102 Cb -0.13 -2.11 -0.03 0.00 0.04 0.00 0.00 34.50 32.27 2pkx s PRO 102 CO 0.05 -0.55 0.22 -0.59 0.04 0.00 0.00 177.00 176.17 2pkx s PHE 103 N -3.14 0.78 -0.14 0.56 -0.12 -1.24 -5.13 117.98 109.54 2pkx s PHE 103 Ca 0.54 -1.09 -0.10 0.00 -0.05 0.00 0.00 56.93 56.23 2pkx s PHE 103 Cb -0.11 -0.29 -0.05 0.00 -0.63 0.00 0.00 43.02 41.95 2pkx s PHE 103 CO 0.53 -0.70 0.20 -1.01 -0.05 0.00 0.00 175.22 174.18 2pkx s HIS 104 N -4.07 3.53 0.50 3.49 3.76 -1.26 -4.98 115.29 116.26 2pkx s HIS 104 Ca 0.28 0.54 0.26 0.00 -0.15 0.00 0.00 55.06 55.98 2pkx s HIS 104 Cb 0.05 -2.13 1.34 0.00 1.11 0.00 0.00 32.58 32.95 2pkx s HIS 104 CO 0.07 0.49 1.91 0.97 -0.85 0.00 0.00 174.74 177.33 2pkx h ILE 105 N 4.30 0.64 -0.33 0.60 6.09 -2.00 0.34 117.51 127.16 2pkx h ILE 105 Ca -0.48 -0.04 -0.06 0.00 -1.37 0.00 0.00 64.86 62.91 2pkx h ILE 105 Cb 1.19 0.51 -0.02 0.00 0.47 0.00 0.00 36.82 38.97 2pkx h ILE 105 CO 0.67 0.02 -0.06 -0.33 -3.07 0.00 0.00 178.15 175.39 2pkx h GLU 106 N 0.13 0.53 -0.45 2.19 3.07 -2.05 -2.49 114.58 115.50 2pkx h GLU 106 Ca 0.39 -0.13 -0.04 0.00 -0.50 0.00 0.00 59.36 59.08 2pkx h GLU 106 Cb 1.35 -0.07 -0.02 0.00 -0.84 0.00 0.00 28.75 29.18 2pkx h GLU 106 CO -0.05 0.60 0.12 1.49 -1.40 0.00 0.00 179.01 179.77 2pkx h GLU 107 N 0.50 0.72 -1.11 2.33 4.81 -1.34 -0.29 114.58 120.20 2pkx h GLU 107 Ca 0.10 -0.17 0.00 0.00 -0.13 0.00 0.00 59.36 59.16 2pkx h GLU 107 Cb 0.42 -0.10 0.00 0.00 0.63 0.00 0.00 28.75 29.70 2pkx h GLU 107 CO 0.02 0.71 0.00 0.28 -0.73 0.00 0.00 179.01 179.29 2pkx n VAL 108 N -4.52 0.22 0.00 0.32 0.31 -0.94 -1.65 118.33 112.07 2pkx n VAL 108 Ca 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.34 2pkx n VAL 108 Cb 0.21 -0.48 0.00 0.00 -0.91 0.00 0.00 33.84 32.66 2pkx n VAL 108 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2pkx n ALA 110 N 0.61 0.00 0.66 3.52 0.00 -0.12 -4.59 120.51 120.58 2pkx n ALA 110 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.44 2pkx n ALA 110 Cb 0.15 0.00 0.00 0.00 0.00 0.00 0.00 19.45 19.60 2pkx n ALA 110 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2pkx n ARG 111 N 0.00 0.66 0.00 0.00 5.12 -0.66 -1.47 116.66 120.31 2pkx n ARG 111 Ca 0.00 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.92 2pkx n ARG 111 Cb 0.00 -1.25 0.00 0.00 -1.16 0.00 0.00 32.46 30.05 2pkx n ARG 111 CO 0.00 0.00 0.00 1.04 -1.93 0.00 0.00 177.63 176.74 2pkx n GLN 113 N 0.43 0.00 -0.25 5.56 6.02 -1.26 -1.80 117.38 126.08 2pkx n GLN 113 Ca 0.00 0.00 0.06 0.00 -0.01 0.00 0.00 57.00 57.05 2pkx n GLN 113 Cb 0.25 0.00 0.18 0.00 1.02 0.00 0.00 30.24 31.69 2pkx n GLN 113 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.06 176.05 2pkx h ALA 114 N 0.00 0.90 0.00 -1.58 0.00 -1.65 0.17 119.26 117.10 2pkx h ALA 114 Ca 0.00 0.20 0.00 0.00 0.00 0.00 0.00 54.91 55.11 2pkx h ALA 114 Cb 0.00 0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.10 2pkx h ALA 114 CO 0.00 -0.39 0.00 1.28 0.00 0.00 0.00 179.25 180.14 2pkx n LEU 115 N -5.24 1.52 0.00 0.00 4.77 -0.74 -2.29 117.00 115.01 2pkx n LEU 115 Ca 0.14 -0.76 0.00 0.00 -0.03 0.00 0.00 56.01 55.37 2pkx n LEU 115 Cb 0.48 -0.28 0.00 0.00 -2.33 0.00 0.00 43.42 41.29 2pkx n LEU 115 CO 0.09 0.26 0.00 -1.14 -1.33 0.00 0.00 177.39 175.27 2pkx n ARG 117 N 0.64 0.00 0.23 3.23 0.63 0.61 -1.80 116.66 120.20 2pkx n ARG 117 Ca 0.00 0.00 0.13 0.00 -0.92 0.00 0.00 57.85 57.06 2pkx n ARG 117 Cb 0.26 0.00 0.39 0.00 0.45 0.00 0.00 32.46 33.56 2pkx n ARG 117 CO 0.00 0.00 0.00 -0.09 -2.51 0.00 0.00 177.63 175.03 2pkx h ARG 118 N 0.00 0.00 0.00 -0.14 2.43 -1.69 -3.54 114.38 111.44 2pkx h ARG 118 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2pkx h ARG 118 Cb 0.00 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 29.55 2pkx h ARG 118 CO 0.00 0.08 0.00 0.09 -1.51 0.00 0.00 179.97 178.63