#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3k8a n SER -1 N 0.00 0.00 -0.23 1.61 3.41 -1.26 -5.03 113.62 112.12 3k8a n SER -1 Ca 0.00 0.00 0.12 0.00 -0.26 0.00 0.00 58.87 58.73 3k8a n SER -1 Cb 0.00 0.00 0.25 0.00 -0.26 0.00 0.00 64.21 64.20 3k8a n SER -1 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 3k8a n HIS 0 N 0.00 0.00 -0.85 7.33 -0.00 -1.26 -4.92 115.22 115.52 3k8a n HIS 0 Ca 0.00 0.00 -0.34 0.00 -0.00 0.00 0.00 57.72 57.38 3k8a n HIS 0 Cb 0.00 -0.11 0.10 0.00 -0.00 0.00 0.00 29.99 29.97 3k8a n HIS 0 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 3k8a n MET 1 N -0.74 -0.44 0.00 -1.40 -0.00 -1.26 -5.00 117.12 108.28 3k8a n MET 1 Ca 0.10 -0.11 0.00 0.00 -0.00 0.00 0.00 57.70 57.69 3k8a n MET 1 Cb 0.37 -1.48 0.00 0.00 -0.00 0.00 0.00 33.22 32.11 3k8a n MET 1 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 175.97 176.38 3k8a n GLY 2 N 2.41 -1.51 3.79 3.17 0.00 -1.26 -5.02 105.19 106.77 3k8a n GLY 2 Ca 0.02 -1.53 -0.37 0.00 0.00 0.00 0.00 46.02 44.14 3k8a n GLY 2 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 3k8a s PHE 3 N -0.20 3.73 -0.08 1.61 0.40 -1.26 -4.96 117.98 117.21 3k8a s PHE 3 Ca 0.00 1.58 -0.29 0.00 -0.60 0.00 0.00 56.93 57.61 3k8a s PHE 3 Cb 0.00 -2.75 -0.06 0.00 0.51 0.00 0.00 43.02 40.72 3k8a s PHE 3 CO 0.00 0.34 1.74 0.99 0.70 0.00 0.00 175.22 178.99 3k8a s THR 4 N -1.46 3.46 -0.44 0.64 2.01 -1.26 -4.95 115.64 113.65 3k8a s THR 4 Ca 0.43 0.55 0.02 0.00 0.31 0.00 0.00 61.69 63.00 3k8a s THR 4 Cb -0.19 -3.39 0.15 0.00 0.01 0.00 0.00 72.50 69.08 3k8a s THR 4 CO 0.23 -0.09 0.27 0.21 -0.69 0.00 0.00 174.62 174.55 3k8a s ASN 5 N 4.04 3.23 -0.23 3.53 3.84 -1.26 -5.09 114.94 123.00 3k8a s ASN 5 Ca 0.78 -2.71 0.01 0.00 0.21 0.00 0.00 52.86 51.14 3k8a s ASN 5 Cb -0.33 -0.84 0.06 0.00 -0.55 0.00 0.00 41.25 39.58 3k8a s ASN 5 CO 0.32 -0.24 -0.07 -0.76 -2.79 0.00 0.00 177.10 173.56 3k8a s LEU 6 N 0.30 2.56 -0.18 3.21 1.43 -1.26 -4.29 118.68 120.45 3k8a s LEU 6 Ca 0.21 -1.12 -0.06 0.00 -1.03 0.00 0.00 54.13 52.13 3k8a s LEU 6 Cb -0.17 -1.21 -0.03 0.00 0.03 0.00 0.00 46.19 44.80 3k8a s LEU 6 CO -0.05 -0.21 0.02 -0.69 0.23 0.00 0.00 176.35 175.66 3k8a s VAL 7 N 1.38 4.38 -0.10 -1.59 1.01 -0.95 -5.01 120.40 119.52 3k8a s VAL 7 Ca -0.05 -0.18 0.02 0.00 0.00 0.00 0.00 61.98 61.77 3k8a s VAL 7 Cb -0.18 -2.96 -0.01 0.00 0.00 0.00 0.00 36.38 33.22 3k8a s VAL 7 CO -0.06 0.46 -0.16 -0.44 0.00 0.00 0.00 175.10 174.90 3k8a s SER 8 N 0.47 3.82 -0.14 3.32 0.01 -1.26 -1.57 113.70 118.35 3k8a s SER 8 Ca 0.00 -0.34 -0.08 0.00 1.31 0.00 0.00 55.95 56.84 3k8a s SER 8 Cb -0.13 -1.36 0.05 0.00 0.21 0.00 0.00 66.02 64.79 3k8a s SER 8 CO 0.02 0.21 0.34 -0.22 0.41 0.00 0.00 173.24 174.00 3k8a s LEU 9 N 0.08 0.20 -0.45 2.44 2.96 -0.78 -5.00 118.68 118.14 3k8a s LEU 9 Ca -0.07 0.74 -0.13 0.00 -0.22 0.00 0.00 54.13 54.45 3k8a s LEU 9 Cb -0.15 1.12 0.07 0.00 0.50 0.00 0.00 46.19 47.73 3k8a s LEU 9 CO 0.05 -0.17 0.34 0.00 -1.32 0.00 0.00 176.35 175.24 3k8a s ALA 10 N 1.15 3.46 0.36 5.97 0.00 -1.26 -0.71 121.76 130.73 3k8a s ALA 10 Ca -0.08 -2.07 0.04 0.00 0.00 0.00 0.00 51.96 49.85 3k8a s ALA 10 Cb -0.08 -2.91 -0.03 0.00 0.00 0.00 0.00 23.12 20.10 3k8a s ALA 10 CO -0.09 -1.67 0.15 0.00 0.00 0.00 0.00 175.76 174.16 3k8a s ALA 11 N 1.58 2.47 -0.11 0.00 0.00 -0.56 -4.73 121.76 120.40 3k8a s ALA 11 Ca 0.04 -1.55 -0.17 0.00 0.00 0.00 0.00 51.96 50.28 3k8a s ALA 11 Cb -0.23 0.96 -0.05 0.00 0.00 0.00 0.00 23.12 23.80 3k8a s ALA 11 CO 0.06 -0.43 0.43 -0.51 0.00 0.00 0.00 175.76 175.31 3k8a s LEU 12 N -3.50 4.30 -0.89 0.00 1.43 -0.75 -0.48 118.68 118.79 3k8a s LEU 12 Ca 0.30 0.78 -0.25 0.00 -1.03 0.00 0.00 54.13 53.93 3k8a s LEU 12 Cb 0.04 -2.61 -0.08 0.00 0.03 0.00 0.00 46.19 43.56 3k8a s LEU 12 CO 0.17 0.07 2.09 -0.63 0.23 0.00 0.00 176.35 178.29 3k8a s ILE 13 N 0.31 3.31 0.01 -0.59 -1.09 -0.42 -0.82 121.20 121.90 3k8a s ILE 13 Ca 0.24 -0.28 -0.22 0.00 -2.23 0.00 0.00 60.65 58.15 3k8a s ILE 13 Cb -0.15 -3.74 -0.18 0.00 -1.58 0.00 0.00 42.46 36.82 3k8a s ILE 13 CO 0.10 -0.64 1.25 -0.08 -1.23 0.00 0.00 174.94 174.34 3k8a h GLU 14 N 11.63 0.24 -4.12 2.79 4.81 -0.92 -3.38 114.58 125.62 3k8a h GLU 14 Ca 0.07 -0.15 -0.36 0.00 -0.13 0.00 0.00 59.36 58.79 3k8a h GLU 14 Cb 1.00 0.02 -0.31 0.00 0.63 0.00 0.00 28.75 30.08 3k8a h GLU 14 CO 1.14 0.73 -0.76 0.21 -0.73 0.00 0.00 179.01 179.60 3k8a s LYS 15 N -4.01 0.57 -0.25 1.92 2.47 -1.05 -4.92 119.74 114.47 3k8a s LYS 15 Ca -0.15 -0.12 0.02 0.00 -1.56 0.00 0.00 55.97 54.17 3k8a s LYS 15 Cb 0.03 -0.59 0.06 0.00 -1.46 0.00 0.00 37.83 35.87 3k8a s LYS 15 CO 0.73 0.00 -0.10 0.00 0.16 0.00 0.00 175.35 176.15 3k8a s ALA 16 N 0.44 2.41 0.75 3.13 0.00 -1.26 -0.13 121.76 127.10 3k8a s ALA 16 Ca -0.05 -1.64 -0.13 0.00 0.00 0.00 0.00 51.96 50.13 3k8a s ALA 16 Cb -0.09 -1.53 0.05 0.00 0.00 0.00 0.00 23.12 21.55 3k8a s ALA 16 CO -0.00 -1.16 1.15 -0.06 0.00 0.00 0.00 175.76 175.68 3k8a s PHE 17 N 1.18 2.23 0.27 0.00 0.08 -0.35 -4.90 117.98 116.49 3k8a s PHE 17 Ca -0.08 1.62 -0.29 0.00 0.12 0.00 0.00 56.93 58.30 3k8a s PHE 17 Cb -0.19 -3.28 -0.14 0.00 -0.57 0.00 0.00 43.02 38.83 3k8a s PHE 17 CO -0.06 -2.24 1.04 -2.30 -0.10 0.00 0.00 175.22 171.57 3k8a n PRO 18 N -3.07 1.35 -1.90 0.24 -0.02 -1.26 -4.67 135.00 125.67 3k8a n PRO 18 Ca 0.11 0.48 -0.41 0.00 -2.02 0.00 0.00 63.50 61.66 3k8a n PRO 18 Cb 0.52 -1.87 -0.01 0.00 -0.02 0.00 0.00 33.50 32.12 3k8a n PRO 18 CO 0.00 0.00 0.00 -1.50 1.98 0.00 0.00 175.50 175.98 3k8a s ILE 19 N -0.92 2.27 0.37 4.25 2.07 -1.26 -4.78 121.20 123.20 3k8a s ILE 19 Ca 0.61 0.26 0.00 0.00 -1.41 0.00 0.00 60.65 60.12 3k8a s ILE 19 Cb -0.72 -3.17 0.00 0.00 0.13 0.00 0.00 42.46 38.71 3k8a s ILE 19 CO 0.59 0.06 0.04 -2.11 -1.91 0.00 0.00 174.94 171.60 3k8a n ARG 20 N 0.72 1.08 -3.76 3.50 1.85 -0.53 -4.99 116.66 114.53 3k8a n ARG 20 Ca 0.01 -2.67 -0.12 0.00 -1.00 0.00 0.00 57.85 54.06 3k8a n ARG 20 Cb 0.40 0.66 -0.12 0.00 -1.05 0.00 0.00 32.46 32.36 3k8a n ARG 20 CO 0.00 0.00 0.00 0.71 -0.01 0.00 0.00 177.63 178.33 3k8a s TYR 21 N -2.29 -0.34 1.04 2.89 2.02 -1.26 -1.65 117.35 117.76 3k8a s TYR 21 Ca 0.03 0.80 -0.12 0.00 -0.37 0.00 0.00 57.07 57.41 3k8a s TYR 21 Cb -0.00 0.10 0.21 0.00 -0.40 0.00 0.00 41.96 41.87 3k8a s TYR 21 CO 0.02 -0.19 1.07 0.95 -1.57 0.00 0.00 175.55 175.83 3k8a s THR 22 N 0.53 2.19 0.51 -0.71 -4.23 -0.40 -4.85 115.64 108.69 3k8a s THR 22 Ca -0.03 0.06 0.18 0.00 -1.18 0.00 0.00 61.69 60.72 3k8a s THR 22 Cb -0.05 -2.30 0.26 0.00 1.34 0.00 0.00 72.50 71.76 3k8a s THR 22 CO -0.03 -0.08 2.13 -0.65 -0.54 0.00 0.00 174.62 175.45 3k8a h PRO 23 N -2.13 0.00 0.00 3.99 0.11 -2.02 -2.02 132.00 129.93 3k8a h PRO 23 Ca -0.55 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.56 3k8a h PRO 23 Cb 1.31 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.42 3k8a h PRO 23 CO 0.51 0.04 0.00 0.00 -0.21 0.00 0.00 178.00 178.34 3k8a n ALA 24 N -2.50 2.18 0.00 -0.75 0.00 -1.26 -4.90 120.51 113.28 3k8a n ALA 24 Ca -0.03 -0.11 0.00 0.00 0.00 0.00 0.00 53.44 53.30 3k8a n ALA 24 Cb 0.12 -1.37 0.00 0.00 0.00 0.00 0.00 19.45 18.21 3k8a n ALA 24 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 3k8a n GLY 25 N 0.60 3.10 3.52 0.00 0.00 -0.76 -5.08 105.19 106.57 3k8a n GLY 25 Ca 0.11 -1.04 -0.59 0.00 0.00 0.00 0.00 46.02 44.50 3k8a n GLY 25 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 3k8a n ILE 26 N 0.00 0.00 -2.70 -0.61 5.41 -1.26 -4.44 119.36 115.77 3k8a n ILE 26 Ca 0.00 -0.00 -0.42 0.00 1.00 0.00 0.00 62.75 63.33 3k8a n ILE 26 Cb 0.00 -0.08 -0.03 0.00 -0.71 0.00 0.00 39.64 38.82 3k8a n ILE 26 CO 0.00 0.00 0.00 -2.84 0.00 0.00 0.00 176.55 173.71 3k8a s PRO 27 N 0.21 4.51 -0.13 0.38 0.02 -1.26 -1.27 135.00 137.46 3k8a s PRO 27 Ca 0.91 1.42 0.02 0.00 0.02 0.00 0.00 61.00 63.38 3k8a s PRO 27 Cb -1.26 -3.49 0.01 0.00 0.02 0.00 0.00 34.50 29.78 3k8a s PRO 27 CO 0.58 -0.15 -0.20 0.08 -0.33 0.00 0.00 177.00 176.99 3k8a s VAL 28 N 1.37 1.86 -0.26 3.83 1.01 -0.66 -0.73 120.40 126.82 3k8a s VAL 28 Ca 0.51 -0.86 0.03 0.00 0.00 0.00 0.00 61.98 61.66 3k8a s VAL 28 Cb -0.20 -1.66 0.06 0.00 0.00 0.00 0.00 36.38 34.58 3k8a s VAL 28 CO 0.24 0.51 -0.11 -0.22 0.00 0.00 0.00 175.10 175.53 3k8a s LEU 29 N 0.87 3.46 0.15 3.92 2.96 -0.97 -1.45 118.68 127.61 3k8a s LEU 29 Ca -0.07 -1.40 -0.18 0.00 -0.22 0.00 0.00 54.13 52.25 3k8a s LEU 29 Cb -0.15 -1.55 -0.07 0.00 0.50 0.00 0.00 46.19 44.91 3k8a s LEU 29 CO -0.02 -0.19 0.63 -1.81 -1.32 0.00 0.00 176.35 173.64 3k8a s ASP 30 N 1.10 7.01 -0.01 3.68 1.01 -1.26 -1.71 116.67 126.49 3k8a s ASP 30 Ca -0.09 1.28 -0.10 0.00 0.71 0.00 0.00 52.55 54.35 3k8a s ASP 30 Cb -0.20 -2.37 0.01 0.00 1.01 0.00 0.00 42.92 41.37 3k8a s ASP 30 CO -0.05 0.13 0.21 -0.63 0.21 0.00 0.00 175.17 175.04 3k8a s ILE 31 N -1.37 0.07 -0.21 0.77 1.01 0.07 -1.21 121.20 120.33 3k8a s ILE 31 Ca 0.37 -0.59 -0.06 0.00 0.00 0.00 0.00 60.65 60.37 3k8a s ILE 31 Cb -0.17 -0.51 -0.03 0.00 0.01 0.00 0.00 42.46 41.76 3k8a s ILE 31 CO 0.20 -0.32 0.04 -0.63 0.00 0.00 0.00 174.94 174.23 3k8a s ILE 32 N -1.33 4.27 -0.14 2.92 1.01 0.82 0.08 121.20 128.83 3k8a s ILE 32 Ca -0.14 -0.20 -0.09 0.00 0.00 0.00 0.00 60.65 60.22 3k8a s ILE 32 Cb -0.06 -2.95 -0.04 0.00 0.01 0.00 0.00 42.46 39.41 3k8a s ILE 32 CO 0.03 0.41 0.16 -0.76 0.00 0.00 0.00 174.94 174.77 3k8a s LEU 33 N 1.01 4.33 -0.28 2.97 1.43 -0.21 -0.42 118.68 127.51 3k8a s LEU 33 Ca 0.03 0.41 -0.01 0.00 -1.03 0.00 0.00 54.13 53.54 3k8a s LEU 33 Cb -0.14 -2.12 0.09 0.00 0.03 0.00 0.00 46.19 44.05 3k8a s LEU 33 CO 0.02 0.31 0.06 -0.75 0.23 0.00 0.00 176.35 176.23 3k8a s LYS 34 N -0.49 0.88 -0.11 1.70 2.47 0.00 -0.70 119.74 123.49 3k8a s LYS 34 Ca 0.13 -0.98 -0.04 0.00 -1.56 0.00 0.00 55.97 53.52 3k8a s LYS 34 Cb -0.12 -2.18 -0.04 0.00 -1.46 0.00 0.00 37.83 34.03 3k8a s LYS 34 CO 0.02 -0.86 0.04 -1.58 0.16 0.00 0.00 175.35 173.14 3k8a s HIS 35 N 1.59 3.28 0.01 4.03 5.65 0.78 -1.82 115.29 128.81 3k8a s HIS 35 Ca 0.05 0.25 0.06 0.00 0.25 0.00 0.00 55.06 55.67 3k8a s HIS 35 Cb -0.18 -1.88 -0.02 0.00 -1.18 0.00 0.00 32.58 29.33 3k8a s HIS 35 CO -0.18 0.48 -0.17 -1.83 -0.65 0.00 0.00 174.74 172.38 3k8a s GLU 36 N -0.69 1.31 0.04 2.88 1.03 -1.26 -1.66 118.70 120.35 3k8a s GLU 36 Ca 0.12 -0.69 -0.28 0.00 0.03 0.00 0.00 54.97 54.14 3k8a s GLU 36 Cb -0.12 -1.31 0.10 0.00 -0.80 0.00 0.00 34.13 32.01 3k8a s GLU 36 CO 0.02 0.35 1.20 -1.54 -1.33 0.00 0.00 175.26 173.96 3k8a s SER 37 N -0.65 -0.07 -0.33 0.83 1.04 -0.64 -4.99 113.70 108.89 3k8a s SER 37 Ca 0.06 -0.25 -0.02 0.00 0.48 0.00 0.00 55.95 56.23 3k8a s SER 37 Cb -0.07 0.26 0.07 0.00 0.10 0.00 0.00 66.02 66.38 3k8a s SER 37 CO 0.00 -0.48 0.06 0.26 0.98 0.00 0.00 173.24 174.06 3k8a s TRP 38 N -2.53 3.39 0.19 5.02 0.52 -1.24 0.67 118.94 124.96 3k8a s TRP 38 Ca 0.16 -2.09 0.06 0.00 0.02 0.00 0.00 56.10 54.24 3k8a s TRP 38 Cb 0.02 -2.47 -0.04 0.00 -1.15 0.00 0.00 33.47 29.83 3k8a s TRP 38 CO -0.01 -0.86 0.15 -0.65 0.02 0.00 0.00 176.95 175.60 3k8a s GLN 39 N 1.20 2.91 0.08 4.98 -1.52 0.12 -4.74 119.66 122.69 3k8a s GLN 39 Ca -0.00 -0.93 -0.24 0.00 -1.95 0.00 0.00 55.36 52.24 3k8a s GLN 39 Cb -0.21 -2.62 -0.06 0.00 -0.22 0.00 0.00 33.01 29.90 3k8a s GLN 39 CO -0.02 0.46 0.73 -2.00 -0.25 0.00 0.00 175.29 174.21 3k8a s GLU 40 N -3.32 4.47 -0.26 2.91 2.56 -1.26 0.47 118.70 124.26 3k8a s GLU 40 Ca 0.31 1.02 -0.04 0.00 0.00 0.00 0.00 54.97 56.27 3k8a s GLU 40 Cb -0.09 -3.32 0.15 0.00 2.00 0.00 0.00 34.13 32.87 3k8a s GLU 40 CO 0.24 0.41 0.50 -2.00 -0.56 0.00 0.00 175.26 173.85 3k8a s GLU 41 N -0.50 0.46 -1.29 4.30 2.12 -0.28 -4.94 118.70 118.57 3k8a s GLU 41 Ca 0.36 0.91 -0.00 0.00 0.36 0.00 0.00 54.97 56.60 3k8a s GLU 41 Cb -0.21 0.21 -0.00 0.00 0.26 0.00 0.00 34.13 34.39 3k8a s GLU 41 CO 0.23 -0.51 0.73 -1.71 -0.54 0.00 0.00 175.26 173.46 3k8a n ASN 42 N 5.40 -1.30 0.00 -1.70 5.15 -1.26 -2.03 115.26 119.53 3k8a n ASN 42 Ca -0.05 -0.80 0.00 0.00 -0.60 0.00 0.00 54.58 53.13 3k8a n ASN 42 Cb 0.50 -4.17 0.00 0.00 -0.53 0.00 0.00 39.78 35.58 3k8a n ASN 42 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 3k8a n GLY 43 N -1.52 0.36 3.52 8.20 0.00 -1.26 -4.99 105.19 109.49 3k8a n GLY 43 Ca -0.30 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.39 3k8a n GLY 43 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 3k8a s GLN 44 N -0.77 2.53 0.36 1.61 -1.52 -0.86 -5.12 119.66 115.89 3k8a s GLN 44 Ca 0.00 -0.69 -0.26 0.00 -1.95 0.00 0.00 55.36 52.46 3k8a s GLN 44 Cb 0.00 -2.43 -0.09 0.00 -0.22 0.00 0.00 33.01 30.27 3k8a s GLN 44 CO 0.00 0.62 1.11 -0.65 -0.25 0.00 0.00 175.29 176.12 3k8a s GLN 45 N -0.91 4.31 -0.03 2.91 -1.52 -1.26 -1.12 119.66 122.03 3k8a s GLN 45 Ca 0.13 1.72 -0.00 0.00 -1.95 0.00 0.00 55.36 55.26 3k8a s GLN 45 Cb -0.11 -2.82 0.03 0.00 -0.22 0.00 0.00 33.01 29.89 3k8a s GLN 45 CO 0.02 -0.07 0.02 0.00 -0.25 0.00 0.00 175.29 175.01 3k8a s LEU 47 N 1.22 4.10 -0.14 0.00 2.96 -1.26 0.15 118.68 125.72 3k8a s LEU 47 Ca -0.07 1.08 0.02 0.00 -0.22 0.00 0.00 54.13 54.94 3k8a s LEU 47 Cb -0.13 -3.21 0.01 0.00 0.50 0.00 0.00 46.19 43.35 3k8a s LEU 47 CO -0.02 -0.50 -0.21 -0.69 -1.32 0.00 0.00 176.35 173.60 3k8a s VAL 48 N 2.72 2.16 -0.05 1.68 1.01 0.21 -4.98 120.40 123.16 3k8a s VAL 48 Ca 0.36 -0.95 0.06 0.00 0.00 0.00 0.00 61.98 61.45 3k8a s VAL 48 Cb -0.15 -1.86 -0.02 0.00 0.00 0.00 0.00 36.38 34.34 3k8a s VAL 48 CO 0.08 0.55 -0.23 -1.10 0.00 0.00 0.00 175.10 174.40 3k8a s GLN 49 N 0.76 2.44 -0.20 2.72 -1.52 -1.26 -1.62 119.66 120.98 3k8a s GLN 49 Ca -0.08 -0.86 -0.10 0.00 -1.95 0.00 0.00 55.36 52.37 3k8a s GLN 49 Cb -0.16 -2.19 0.07 0.00 -0.22 0.00 0.00 33.01 30.52 3k8a s GLN 49 CO -0.00 0.48 0.46 -1.17 -0.25 0.00 0.00 175.29 174.80 3k8a s LEU 50 N -0.40 -0.39 -0.19 2.90 2.96 -0.66 -5.02 118.68 117.88 3k8a s LEU 50 Ca 0.04 1.03 0.01 0.00 -0.22 0.00 0.00 54.13 54.98 3k8a s LEU 50 Cb -0.12 1.52 0.03 0.00 0.50 0.00 0.00 46.19 48.12 3k8a s LEU 50 CO 0.02 -0.21 -0.18 -0.70 -1.32 0.00 0.00 176.35 173.96 3k8a s GLU 51 N 1.82 2.76 -0.04 1.98 2.12 -1.26 -0.15 118.70 125.92 3k8a s GLU 51 Ca -0.07 -0.86 0.00 0.00 0.36 0.00 0.00 54.97 54.40 3k8a s GLU 51 Cb -0.09 -2.54 0.03 0.00 0.26 0.00 0.00 34.13 31.79 3k8a s GLU 51 CO -0.14 -0.27 0.00 -1.50 -0.54 0.00 0.00 175.26 172.81 3k8a s ILE 52 N 1.30 0.22 0.86 -3.70 2.07 0.12 -4.97 121.20 117.09 3k8a s ILE 52 Ca 0.03 0.10 -0.11 0.00 -1.41 0.00 0.00 60.65 59.26 3k8a s ILE 52 Cb -0.14 -0.33 0.11 0.00 0.13 0.00 0.00 42.46 42.23 3k8a s ILE 52 CO -0.11 0.17 1.13 -2.16 -1.91 0.00 0.00 174.94 172.06 3k8a s PRO 53 N 1.24 1.47 0.23 3.50 0.05 -1.26 -1.05 135.00 139.18 3k8a s PRO 53 Ca -0.07 1.45 -0.19 0.00 0.05 0.00 0.00 61.00 62.25 3k8a s PRO 53 Cb -0.13 -1.79 0.03 0.00 0.05 0.00 0.00 34.50 32.66 3k8a s PRO 53 CO -0.02 -2.28 0.61 0.00 0.05 0.00 0.00 177.00 175.36 3k8a s ALA 54 N -2.67 -1.07 -0.19 8.56 0.00 0.11 -2.17 121.76 124.33 3k8a s ALA 54 Ca 0.66 -0.23 -0.09 0.00 0.00 0.00 0.00 51.96 52.29 3k8a s ALA 54 Cb -0.22 0.88 0.07 0.00 0.00 0.00 0.00 23.12 23.86 3k8a s ALA 54 CO 0.56 -0.90 0.44 0.50 0.00 0.00 0.00 175.76 176.36 3k8a s ARG 55 N -3.89 0.41 0.30 0.00 3.52 0.03 -0.75 118.95 118.56 3k8a s ARG 55 Ca 0.10 0.89 0.09 0.00 -0.13 0.00 0.00 55.73 56.68 3k8a s ARG 55 Cb -0.03 0.08 -0.04 0.00 -1.56 0.00 0.00 34.95 33.40 3k8a s ARG 55 CO 0.01 -0.18 0.08 0.42 -0.81 0.00 0.00 175.30 174.82 3k8a s ILE 56 N 1.70 3.34 0.30 4.11 1.01 -0.70 -1.86 121.20 129.11 3k8a s ILE 56 Ca -0.08 -1.77 0.04 0.00 0.00 0.00 0.00 60.65 58.84 3k8a s ILE 56 Cb -0.09 -2.96 -0.06 0.00 0.01 0.00 0.00 42.46 39.36 3k8a s ILE 56 CO -0.14 -0.28 0.03 -0.76 0.00 0.00 0.00 174.94 173.79 3k8a s LEU 57 N -3.77 2.24 0.00 2.97 1.43 -1.26 -2.30 118.68 117.99 3k8a s LEU 57 Ca 0.34 -1.32 0.00 0.00 -1.03 0.00 0.00 54.13 52.13 3k8a s LEU 57 Cb -0.05 -0.41 0.00 0.00 0.03 0.00 0.00 46.19 45.76 3k8a s LEU 57 CO 0.22 -0.54 0.00 0.61 0.23 0.00 0.00 176.35 176.86 3k8a n GLY 58 N -0.62 2.31 0.42 -3.19 0.00 0.09 -2.94 105.19 101.25 3k8a n GLY 58 Ca -0.03 0.01 -0.13 0.00 0.00 0.00 0.00 46.02 45.86 3k8a n GLY 58 CO 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 173.32 173.23 3k8a h ARG 59 N 0.00 -0.47 -0.11 1.61 2.43 -1.99 -2.22 114.38 113.63 3k8a h ARG 59 Ca 0.00 0.03 -0.05 0.00 -0.81 0.00 0.00 59.98 59.15 3k8a h ARG 59 Cb 0.00 0.11 -0.01 0.00 -0.42 0.00 0.00 29.97 29.65 3k8a h ARG 59 CO 0.00 -0.31 -0.16 1.96 -1.51 0.00 0.00 179.97 179.95 3k8a h GLN 60 N -0.49 0.18 -0.82 0.20 4.20 -1.97 0.30 115.11 116.70 3k8a h GLN 60 Ca 0.04 -0.04 0.24 0.00 0.06 0.00 0.00 58.65 58.94 3k8a h GLN 60 Cb 0.59 -0.02 -0.03 0.00 0.30 0.00 0.00 27.48 28.32 3k8a h GLN 60 CO -0.42 0.34 0.67 0.00 -0.67 0.00 0.00 178.83 178.75 3k8a h ALA 61 N 1.68 2.69 0.02 3.87 0.00 -1.28 -1.05 119.26 125.18 3k8a h ALA 61 Ca 0.03 -0.03 -0.00 0.00 0.00 0.00 0.00 54.91 54.91 3k8a h ALA 61 Cb 0.39 0.06 0.00 0.00 0.00 0.00 0.00 17.79 18.24 3k8a h ALA 61 CO 0.02 -1.09 -0.01 0.93 0.00 0.00 0.00 179.25 179.10 3k8a h GLU 62 N 0.00 -0.02 0.00 0.00 3.07 -0.86 -3.19 114.58 113.58 3k8a h GLU 62 Ca 0.39 0.00 0.00 0.00 -0.50 0.00 0.00 59.36 59.25 3k8a h GLU 62 Cb 1.73 0.01 0.00 0.00 -0.84 0.00 0.00 28.75 29.64 3k8a h GLU 62 CO -0.00 0.64 0.00 0.93 -1.40 0.00 0.00 179.01 179.17 3k8a h GLU 63 N -0.71 0.00 -0.02 2.33 5.08 -1.36 -3.22 114.58 116.68 3k8a h GLU 63 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 3k8a h GLU 63 Cb 0.67 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.92 3k8a h GLU 63 CO 0.00 0.00 -0.09 0.91 -1.00 0.00 0.00 179.01 178.83 3k8a n TRP 64 N -3.08 0.00 0.27 4.33 7.02 -0.46 -4.57 117.44 120.95 3k8a n TRP 64 Ca 0.01 0.00 0.12 0.00 -1.02 0.00 0.00 57.50 56.61 3k8a n TRP 64 Cb 0.33 0.00 0.77 0.00 -2.42 0.00 0.00 31.31 29.98 3k8a n TRP 64 CO 0.00 0.00 0.00 -0.56 -2.02 0.00 0.00 177.69 175.11 3k8a h GLN 65 N 2.77 0.00 -0.16 -0.99 3.07 -1.56 -2.73 115.11 115.51 3k8a h GLN 65 Ca 0.00 0.00 0.00 0.00 0.09 0.00 0.00 58.65 58.74 3k8a h GLN 65 Cb 0.64 0.00 0.00 0.00 0.08 0.00 0.00 27.48 28.20 3k8a h GLN 65 CO 0.00 0.07 0.00 0.66 0.09 0.00 0.00 178.83 179.65 3k8a n TYR 66 N -3.86 0.18 -2.62 0.06 4.01 -1.26 -4.85 117.16 108.81 3k8a n TYR 66 Ca -0.02 -0.09 -0.41 0.00 -0.16 0.00 0.00 57.90 57.21 3k8a n TYR 66 Cb 0.17 0.00 -0.03 0.00 -0.31 0.00 0.00 39.34 39.17 3k8a n TYR 66 CO 0.00 0.00 0.00 1.03 -0.46 0.00 0.00 176.86 177.43 3k8a s ARG 67 N -1.82 3.51 -0.08 -0.72 1.81 -1.03 -4.84 118.95 115.78 3k8a s ARG 67 Ca 0.33 -1.07 -0.02 0.00 -1.72 0.00 0.00 55.73 53.25 3k8a s ARG 67 Cb 0.21 -5.07 -0.01 0.00 -0.45 0.00 0.00 34.95 29.62 3k8a s ARG 67 CO 0.31 -2.12 -0.04 0.37 -0.68 0.00 0.00 175.30 173.13 3k8a h GLN 68 N 9.69 0.00 -0.85 3.54 5.75 -1.89 -3.38 115.11 127.97 3k8a h GLN 68 Ca 0.10 0.00 -0.11 0.00 -0.15 0.00 0.00 58.65 58.49 3k8a h GLN 68 Cb 1.02 0.00 -0.07 0.00 1.07 0.00 0.00 27.48 29.50 3k8a h GLN 68 CO 1.35 0.00 0.14 0.41 -2.65 0.00 0.00 178.83 178.09 3k8a n GLY 69 N 1.78 2.77 3.83 2.39 0.00 -1.26 -4.28 105.19 110.42 3k8a n GLY 69 Ca -0.02 -0.57 -0.36 0.00 0.00 0.00 0.00 46.02 45.07 3k8a n GLY 69 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3k8a s ASP 70 N -0.40 6.94 -0.18 1.61 1.01 -1.26 -4.89 116.67 119.50 3k8a s ASP 70 Ca 0.32 1.23 -0.10 0.00 0.71 0.00 0.00 52.55 54.70 3k8a s ASP 70 Cb 0.25 -2.35 -0.05 0.00 1.01 0.00 0.00 42.92 41.79 3k8a s ASP 70 CO 0.08 0.10 0.15 0.00 0.21 0.00 0.00 175.17 175.72 3k8a s ALA 72 N 0.21 0.64 0.09 0.00 0.00 0.37 -2.53 121.76 120.53 3k8a s ALA 72 Ca 0.10 -0.60 -0.28 0.00 0.00 0.00 0.00 51.96 51.18 3k8a s ALA 72 Cb -0.11 -0.05 -0.06 0.00 0.00 0.00 0.00 23.12 22.90 3k8a s ALA 72 CO -0.01 0.07 0.90 0.99 0.00 0.00 0.00 175.76 177.71 3k8a s THR 73 N -0.86 4.57 0.02 0.00 2.01 -0.42 -1.50 115.64 119.47 3k8a s THR 73 Ca -0.04 1.93 0.06 0.00 0.31 0.00 0.00 61.69 63.95 3k8a s THR 73 Cb -0.07 -4.26 -0.02 0.00 0.01 0.00 0.00 72.50 68.17 3k8a s THR 73 CO 0.00 0.33 -0.17 0.54 -0.69 0.00 0.00 174.62 174.64 3k8a s VAL 74 N -0.03 1.32 -0.02 3.82 0.11 0.12 -1.98 120.40 123.73 3k8a s VAL 74 Ca 0.44 -0.95 0.02 0.00 -2.93 0.00 0.00 61.98 58.57 3k8a s VAL 74 Cb -0.22 -1.15 0.00 0.00 -1.53 0.00 0.00 36.38 33.48 3k8a s VAL 74 CO 0.28 0.18 -0.08 -0.70 -3.33 0.00 0.00 175.10 171.45 3k8a s GLU 75 N -0.89 0.81 0.00 1.54 2.12 -0.27 -1.86 118.70 120.15 3k8a s GLU 75 Ca 0.05 -0.25 0.00 0.00 0.36 0.00 0.00 54.97 55.13 3k8a s GLU 75 Cb -0.08 -0.77 0.00 0.00 0.26 0.00 0.00 34.13 33.54 3k8a s GLU 75 CO 0.01 0.09 0.00 0.41 -0.54 0.00 0.00 175.26 175.23 3k8a n GLY 76 N 3.30 1.10 3.26 -1.50 0.00 -0.61 -0.39 105.19 110.36 3k8a n GLY 76 Ca -0.18 0.09 -0.13 0.00 0.00 0.00 0.00 46.02 45.80 3k8a n GLY 76 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 173.32 173.21 3k8a s PHE 77 N 0.99 -0.16 0.28 1.61 -0.71 -1.13 -2.23 117.98 116.62 3k8a s PHE 77 Ca 0.00 0.14 -0.19 0.00 -1.04 0.00 0.00 56.93 55.83 3k8a s PHE 77 Cb 0.00 0.11 -0.09 0.00 -1.21 0.00 0.00 43.02 41.84 3k8a s PHE 77 CO 0.00 -0.47 0.77 -0.51 -1.34 0.00 0.00 175.22 173.68 3k8a s LEU 78 N -1.75 4.24 0.04 -1.99 1.43 -1.26 -1.95 118.68 117.43 3k8a s LEU 78 Ca -0.09 1.46 -0.27 0.00 -1.03 0.00 0.00 54.13 54.20 3k8a s LEU 78 Cb -0.03 -3.85 0.08 0.00 0.03 0.00 0.00 46.19 42.43 3k8a s LEU 78 CO 0.00 -0.07 0.70 0.00 0.23 0.00 0.00 176.35 177.20 3k8a s ALA 79 N -1.71 -1.72 -0.35 4.21 0.00 -0.40 -4.96 121.76 116.83 3k8a s ALA 79 Ca 0.48 0.95 -0.27 0.00 0.00 0.00 0.00 51.96 53.12 3k8a s ALA 79 Cb -0.15 0.37 0.02 0.00 0.00 0.00 0.00 23.12 23.36 3k8a s ALA 79 CO 0.20 -0.57 1.00 -0.65 0.00 0.00 0.00 175.76 175.73 3k8a s GLN 80 N -2.51 3.93 0.16 0.00 -0.21 -1.26 0.94 119.66 120.71 3k8a s GLN 80 Ca -0.03 0.79 -0.31 0.00 0.02 0.00 0.00 55.36 55.82 3k8a s GLN 80 Cb -0.01 -3.78 -0.09 0.00 1.00 0.00 0.00 33.01 30.13 3k8a s GLN 80 CO -0.03 -0.95 1.49 -1.59 -2.12 0.00 0.00 175.29 172.08 3k8a s LYS 81 N 3.61 4.26 0.11 2.91 0.00 -1.15 -4.78 119.74 124.71 3k8a s LYS 81 Ca 0.42 2.25 0.00 0.00 0.00 0.00 0.00 55.97 58.64 3k8a s LYS 81 Cb -0.12 -3.18 0.00 0.00 0.00 0.00 0.00 37.83 34.53 3k8a s LYS 81 CO 0.18 -0.52 0.00 0.43 0.00 0.00 0.00 175.35 175.44 3k8a n SER 82 N 3.72 -2.03 -4.66 0.03 7.64 -1.26 -4.13 113.62 112.93 3k8a n SER 82 Ca 0.12 0.23 -0.39 0.00 1.01 0.00 0.00 58.87 59.84 3k8a n SER 82 Cb 0.40 -1.09 -0.07 0.00 -1.01 0.00 0.00 64.21 62.45 3k8a n SER 82 CO 0.00 0.00 0.00 -0.60 -3.01 0.00 0.00 175.04 171.43 3k8a s ARG 83 N -2.22 4.19 0.00 1.43 6.06 -1.26 -4.08 118.95 123.07 3k8a s ARG 83 Ca 0.00 0.38 0.00 0.00 -2.50 0.00 0.00 55.73 53.61 3k8a s ARG 83 Cb 0.00 -3.56 0.00 0.00 0.06 0.00 0.00 34.95 31.45 3k8a s ARG 83 CO 0.00 -0.13 0.00 -2.13 -2.50 0.00 0.00 175.30 170.54 3k8a n ARG 84 N 4.72 0.00 0.22 5.12 3.00 -1.26 -4.87 116.66 123.59 3k8a n ARG 84 Ca -0.05 0.00 0.03 0.00 -0.00 0.00 0.00 57.85 57.83 3k8a n ARG 84 Cb 0.51 -2.39 0.17 0.00 0.00 0.00 0.00 32.46 30.75 3k8a n ARG 84 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.63 178.66 3k8a h SER 85 N 0.00 0.00 0.00 6.15 0.87 -1.72 -3.42 113.55 115.43 3k8a h SER 85 Ca 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 61.79 60.56 3k8a h SER 85 Cb 0.00 0.00 0.00 0.00 -0.44 0.00 0.00 62.40 61.96 3k8a h SER 85 CO 0.00 0.00 0.00 0.18 -0.53 0.00 0.00 176.83 176.48 3k8a n LEU 86 N -2.11 0.30 -4.15 2.23 4.77 -1.26 -4.88 117.00 111.89 3k8a n LEU 86 Ca -0.00 0.00 -0.34 0.00 -0.03 0.00 0.00 56.01 55.64 3k8a n LEU 86 Cb 0.67 -0.78 -0.15 0.00 -2.33 0.00 0.00 43.42 40.83 3k8a n LEU 86 CO 0.03 -0.15 -0.43 -0.32 -1.33 0.00 0.00 177.39 175.18 3k8a s MET 87 N -0.30 2.67 0.66 3.23 1.75 -1.26 -5.11 119.30 120.93 3k8a s MET 87 Ca 0.00 -1.08 -0.12 0.00 -1.25 0.00 0.00 55.69 53.24 3k8a s MET 87 Cb 0.00 -2.92 -0.01 0.00 2.84 0.00 0.00 34.83 34.74 3k8a s MET 87 CO 0.00 -0.43 1.05 -2.14 -0.65 0.00 0.00 175.02 172.85 3k8a s PRO 88 N 1.26 3.14 0.10 4.11 0.02 -1.26 -2.92 135.00 139.44 3k8a s PRO 88 Ca -0.02 0.97 -0.06 0.00 0.02 0.00 0.00 61.00 61.91 3k8a s PRO 88 Cb -0.17 -2.02 -0.01 0.00 0.02 0.00 0.00 34.50 32.32 3k8a s PRO 88 CO -0.06 -0.94 0.14 0.00 -0.33 0.00 0.00 177.00 175.82 3k8a s MET 89 N -4.84 0.85 -0.26 5.54 0.23 0.27 -4.59 119.30 116.50 3k8a s MET 89 Ca 0.59 -1.10 -0.11 0.00 -1.03 0.00 0.00 55.69 54.04 3k8a s MET 89 Cb -0.14 0.31 -0.05 0.00 -1.53 0.00 0.00 34.83 33.42 3k8a s MET 89 CO 0.50 -0.25 0.18 -1.17 -2.03 0.00 0.00 175.02 172.25 3k8a s LEU 90 N -2.91 4.08 -0.47 0.18 2.96 -0.92 -1.28 118.68 120.31 3k8a s LEU 90 Ca 0.09 0.07 -0.13 0.00 -0.22 0.00 0.00 54.13 53.95 3k8a s LEU 90 Cb 0.06 -2.13 0.10 0.00 0.50 0.00 0.00 46.19 44.71 3k8a s LEU 90 CO -0.08 0.01 0.38 -0.13 -1.32 0.00 0.00 176.35 175.21 3k8a s ARG 91 N 1.37 2.80 -0.14 1.98 0.52 -0.82 -0.79 118.95 123.87 3k8a s ARG 91 Ca 0.08 -1.53 -0.29 0.00 -0.52 0.00 0.00 55.73 53.46 3k8a s ARG 91 Cb -0.15 -4.04 -0.02 0.00 0.52 0.00 0.00 34.95 31.26 3k8a s ARG 91 CO 0.07 -1.10 1.29 0.42 0.02 0.00 0.00 175.30 176.00 3k8a s ILE 92 N 1.53 4.21 -0.15 1.52 1.01 -0.78 -2.84 121.20 125.70 3k8a s ILE 92 Ca 0.04 1.47 0.18 0.00 0.00 0.00 0.00 60.65 62.34 3k8a s ILE 92 Cb -0.26 -3.95 -0.08 0.00 0.01 0.00 0.00 42.46 38.19 3k8a s ILE 92 CO 0.03 -0.11 0.96 1.56 0.00 0.00 0.00 174.94 177.38 3k8a h GLN 93 N 8.18 0.00 -2.24 2.79 1.08 -1.05 -3.41 115.11 120.45 3k8a h GLN 93 Ca -0.29 0.00 -0.05 0.00 -1.45 0.00 0.00 58.65 56.86 3k8a h GLN 93 Cb 1.12 0.00 -0.22 0.00 -0.05 0.00 0.00 27.48 28.33 3k8a h GLN 93 CO 0.95 0.26 -0.04 1.21 -0.95 0.00 0.00 178.83 180.27 3k8a s ASN 94 N -5.81 -0.71 -0.05 1.46 3.84 -1.00 -5.01 114.94 107.67 3k8a s ASN 94 Ca -0.01 1.26 -0.02 0.00 0.21 0.00 0.00 52.86 54.30 3k8a s ASN 94 Cb 0.09 1.22 0.03 0.00 -0.55 0.00 0.00 41.25 42.03 3k8a s ASN 94 CO 0.80 -0.22 0.11 -0.51 -2.79 0.00 0.00 177.10 174.48 3k8a s ILE 95 N 0.88 -0.04 0.12 -5.21 2.07 -1.26 -1.12 121.20 116.64 3k8a s ILE 95 Ca -0.04 0.14 -0.04 0.00 -1.41 0.00 0.00 60.65 59.29 3k8a s ILE 95 Cb -0.05 -0.18 -0.03 0.00 0.13 0.00 0.00 42.46 42.34 3k8a s ILE 95 CO -0.07 0.06 0.12 -1.59 -1.91 0.00 0.00 174.94 171.54 3k8a s LYS 96 N 0.83 0.91 0.19 3.50 -2.85 -0.84 -5.02 119.74 116.46 3k8a s LYS 96 Ca -0.06 -1.24 -0.32 0.00 -1.00 0.00 0.00 55.97 53.34 3k8a s LYS 96 Cb -0.09 0.29 -0.12 0.00 -2.06 0.00 0.00 37.83 35.85 3k8a s LYS 96 CO -0.04 -0.28 1.71 0.39 0.10 0.00 0.00 175.35 177.24 3k8a n GLU 97 N -0.08 2.68 -1.65 1.78 -0.58 -1.26 -1.30 120.64 120.23 3k8a n GLU 97 Ca -0.09 0.97 -0.47 0.00 -0.42 0.00 0.00 57.16 57.15 3k8a n GLU 97 Cb 0.63 -2.81 -0.04 0.00 -0.57 0.00 0.00 31.44 28.65 3k8a n GLU 97 CO 0.00 0.00 0.00 0.98 -0.48 0.00 0.00 177.13 177.63 3k8a n TYR 98 N 4.04 2.04 0.00 -0.32 9.36 -1.05 -4.61 117.16 126.62 3k8a n TYR 98 Ca 0.16 0.42 0.00 0.00 3.32 0.00 0.00 57.90 61.80 3k8a n TYR 98 Cb 0.34 -2.46 0.00 0.00 -0.63 0.00 0.00 39.34 36.59 3k8a n TYR 98 CO 0.00 0.00 0.00 1.63 0.22 0.00 0.00 176.86 178.71 3k8a n LYS 99 N 2.64 3.23 -0.90 2.98 4.76 -1.26 -4.97 118.16 124.64 3k8a n LYS 99 Ca 0.15 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.59 3k8a n LYS 99 Cb 0.28 -0.51 0.00 0.00 -1.84 0.00 0.00 35.03 32.96 3k8a n LYS 99 CO 0.00 0.00 0.00 0.41 -1.37 0.00 0.00 177.40 176.44