#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3i8g s LYS 3 N 0.00 4.30 0.46 0.54 1.02 -1.26 -4.92 119.74 119.88 3i8g s LYS 3 Ca 0.00 2.29 -0.25 0.00 0.02 0.00 0.00 55.97 58.03 3i8g s LYS 3 Cb 0.00 -3.06 -0.08 0.00 -0.52 0.00 0.00 37.83 34.17 3i8g s LYS 3 CO 0.00 -0.28 1.40 1.17 -0.92 0.00 0.00 175.35 176.72 3i8g n LYS 4 N 1.00 2.14 -3.89 1.68 3.00 -1.26 -4.60 118.16 116.23 3i8g n LYS 4 Ca 0.01 0.76 -0.30 0.00 -0.00 0.00 0.00 58.31 58.79 3i8g n LYS 4 Cb 0.41 -2.60 -0.16 0.00 0.00 0.00 0.00 35.03 32.69 3i8g n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3i8g s VAL 5 N -1.21 1.27 0.27 3.15 1.01 -1.26 -0.13 120.40 123.50 3i8g s VAL 5 Ca 0.63 -1.01 0.08 0.00 0.00 0.00 0.00 61.98 61.67 3i8g s VAL 5 Cb -0.45 -1.58 -0.04 0.00 0.00 0.00 0.00 36.38 34.31 3i8g s VAL 5 CO 0.56 -0.10 0.14 -0.76 0.00 0.00 0.00 175.10 174.95 3i8g s LEU 6 N 1.52 3.57 -0.23 3.92 1.43 0.34 -4.88 118.68 124.35 3i8g s LEU 6 Ca -0.04 -0.42 0.02 0.00 -1.03 0.00 0.00 54.13 52.65 3i8g s LEU 6 Cb -0.18 -2.10 0.05 0.00 0.03 0.00 0.00 46.19 43.99 3i8g s LEU 6 CO -0.07 -0.07 -0.09 -0.89 0.23 0.00 0.00 176.35 175.46 3i8g s THR 7 N -2.22 1.82 0.33 5.49 2.01 -1.26 0.18 115.64 121.98 3i8g s THR 7 Ca 0.33 -1.30 0.07 0.00 0.31 0.00 0.00 61.69 61.10 3i8g s THR 7 Cb -0.07 -1.95 -0.03 0.00 0.01 0.00 0.00 72.50 70.46 3i8g s THR 7 CO 0.23 0.03 0.25 0.61 -0.69 0.00 0.00 174.62 175.05 3i8g n GLY 8 N 4.58 3.01 3.43 4.40 0.00 -0.84 -4.44 105.19 115.33 3i8g n GLY 8 Ca -0.14 -1.92 -0.33 0.00 0.00 0.00 0.00 46.02 43.63 3i8g n GLY 8 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 3i8g s VAL 9 N -3.25 3.26 -0.01 1.61 1.01 -0.58 -1.24 120.40 121.20 3i8g s VAL 9 Ca 0.35 -0.60 -0.30 0.00 0.00 0.00 0.00 61.98 61.43 3i8g s VAL 9 Cb 0.02 -2.36 -0.07 0.00 0.00 0.00 0.00 36.38 33.97 3i8g s VAL 9 CO 0.25 0.54 1.68 -0.69 0.00 0.00 0.00 175.10 176.87 3i8g s VAL 10 N 0.04 3.38 -0.17 2.92 1.01 -0.07 -0.78 120.40 126.73 3i8g s VAL 10 Ca -0.04 0.59 0.19 0.00 0.00 0.00 0.00 61.98 62.72 3i8g s VAL 10 Cb -0.14 -3.38 0.46 0.00 0.00 0.00 0.00 36.38 33.32 3i8g s VAL 10 CO 0.04 -0.04 1.16 1.33 0.00 0.00 0.00 175.10 177.60 3i8g n VAL 11 N 5.24 1.26 0.00 2.92 0.24 0.16 -0.89 118.33 127.27 3i8g n VAL 11 Ca 0.17 -2.60 0.00 0.00 -2.04 0.00 0.00 64.34 59.87 3i8g n VAL 11 Cb 0.42 0.49 0.00 0.00 -1.47 0.00 0.00 33.84 33.28 3i8g n VAL 11 CO 0.00 0.00 0.00 -0.24 -2.14 0.00 0.00 176.83 174.45 3i8g n SER 12 N -0.36 0.00 -0.29 -1.34 2.88 -1.25 -4.87 113.62 108.38 3i8g n SER 12 Ca 0.15 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.69 3i8g n SER 12 Cb 0.92 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 64.38 3i8g n SER 12 CO 0.00 0.00 0.00 -0.90 -1.23 0.00 0.00 175.04 172.91 3i8g n ASP 13 N 0.00 0.00 -0.10 -3.46 5.75 -1.26 -0.82 116.55 116.66 3i8g n ASP 13 Ca 0.00 -1.28 0.00 0.00 -0.01 0.00 0.00 54.79 53.50 3i8g n ASP 13 Cb 0.00 -0.06 0.00 0.00 -1.03 0.00 0.00 41.12 40.03 3i8g n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3i8g n LYS 14 N 0.00 0.34 -4.10 0.11 5.02 -1.26 -4.64 118.16 113.63 3i8g n LYS 14 Ca 0.00 0.00 -0.28 0.00 -2.02 0.00 0.00 58.31 56.01 3i8g n LYS 14 Cb 0.56 -1.04 -0.06 0.00 -0.02 0.00 0.00 35.03 34.47 3i8g n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 3i8g s MET 15 N -1.79 2.76 -0.27 1.97 -1.94 -1.26 -5.06 119.30 113.70 3i8g s MET 15 Ca 0.00 -0.86 -0.29 0.00 -1.71 0.00 0.00 55.69 52.83 3i8g s MET 15 Cb 0.00 -2.60 0.00 0.00 2.01 0.00 0.00 34.83 34.24 3i8g s MET 15 CO 0.00 0.51 1.24 -0.65 -0.01 0.00 0.00 175.02 176.11 3i8g s GLN 16 N -2.77 4.02 -1.55 2.03 -0.21 -1.26 -3.45 119.66 116.46 3i8g s GLN 16 Ca 0.29 1.30 0.00 0.00 0.02 0.00 0.00 55.36 56.97 3i8g s GLN 16 Cb -0.11 -3.82 0.00 0.00 1.00 0.00 0.00 33.01 30.08 3i8g s GLN 16 CO 0.21 -0.98 0.00 1.63 -2.12 0.00 0.00 175.29 174.04 3i8g n LYS 17 N 7.05 -1.23 -3.93 2.91 5.02 -1.26 -4.96 118.16 121.76 3i8g n LYS 17 Ca 0.14 0.92 -0.10 0.00 -2.02 0.00 0.00 58.31 57.25 3i8g n LYS 17 Cb 0.46 -5.24 -0.12 0.00 -0.02 0.00 0.00 35.03 30.12 3i8g n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3i8g s THR 18 N -2.73 0.07 0.12 -0.18 2.01 -1.22 0.85 115.64 114.57 3i8g s THR 18 Ca 0.00 -0.61 0.05 0.00 0.31 0.00 0.00 61.69 61.44 3i8g s THR 18 Cb 0.00 -0.23 -0.04 0.00 0.01 0.00 0.00 72.50 72.24 3i8g s THR 18 CO 0.00 -0.34 -0.12 0.68 -0.69 0.00 0.00 174.62 174.15 3i8g s VAL 19 N -1.02 1.19 -0.22 3.82 -7.23 -1.26 -4.25 120.40 111.43 3i8g s VAL 19 Ca -0.11 -1.74 -0.05 0.00 -1.81 0.00 0.00 61.98 58.26 3i8g s VAL 19 Cb -0.07 -1.52 -0.02 0.00 0.56 0.00 0.00 36.38 35.33 3i8g s VAL 19 CO -0.00 -0.51 0.01 -0.89 -0.31 0.00 0.00 175.10 173.40 3i8g s THR 20 N -2.39 3.90 -0.20 5.32 2.01 0.00 -1.03 115.64 123.25 3i8g s THR 20 Ca 0.09 -0.32 -0.05 0.00 0.31 0.00 0.00 61.69 61.72 3i8g s THR 20 Cb -0.03 -2.79 -0.02 0.00 0.01 0.00 0.00 72.50 69.67 3i8g s THR 20 CO 0.02 0.39 -0.01 -0.69 -0.69 0.00 0.00 174.62 173.65 3i8g s VAL 21 N 1.37 3.88 -0.43 3.82 1.01 -0.17 0.40 120.40 130.28 3i8g s VAL 21 Ca 0.05 -0.34 -0.16 0.00 0.00 0.00 0.00 61.98 61.53 3i8g s VAL 21 Cb -0.15 -2.76 0.03 0.00 0.00 0.00 0.00 36.38 33.51 3i8g s VAL 21 CO 0.01 0.43 0.40 -0.22 0.00 0.00 0.00 175.10 175.72 3i8g s LEU 22 N 1.04 5.03 -0.17 3.92 2.96 0.04 0.06 118.68 131.56 3i8g s LEU 22 Ca 0.02 -0.83 -0.03 0.00 -0.22 0.00 0.00 54.13 53.06 3i8g s LEU 22 Cb -0.14 -2.30 -0.02 0.00 0.50 0.00 0.00 46.19 44.23 3i8g s LEU 22 CO 0.01 -0.56 -0.04 -0.69 -1.32 0.00 0.00 176.35 173.75 3i8g s VAL 23 N 1.96 3.73 0.48 1.68 1.01 0.83 -1.52 120.40 128.57 3i8g s VAL 23 Ca 0.09 -0.41 -0.03 0.00 0.00 0.00 0.00 61.98 61.63 3i8g s VAL 23 Cb -0.19 -2.64 -0.02 0.00 0.00 0.00 0.00 36.38 33.53 3i8g s VAL 23 CO 0.12 0.48 0.76 -1.61 0.00 0.00 0.00 175.10 174.84 3i8g s GLU 24 N 0.62 3.28 -0.29 2.72 2.02 -1.26 -1.46 118.70 124.33 3i8g s GLU 24 Ca -0.03 -0.06 -0.02 0.00 0.02 0.00 0.00 54.97 54.88 3i8g s GLU 24 Cb -0.14 -2.43 0.17 0.00 0.10 0.00 0.00 34.13 31.83 3i8g s GLU 24 CO 0.02 -0.29 0.55 -0.98 0.02 0.00 0.00 175.26 174.59 3i8g s ARG 25 N -4.71 0.52 0.19 1.61 1.70 0.15 -4.95 118.95 113.46 3i8g s ARG 25 Ca 0.48 0.95 -0.10 0.00 -0.47 0.00 0.00 55.73 56.59 3i8g s ARG 25 Cb -0.10 0.37 -0.07 0.00 -0.57 0.00 0.00 34.95 34.58 3i8g s ARG 25 CO 0.42 -0.59 0.51 1.14 -1.08 0.00 0.00 175.30 175.71 3i8g s GLN 26 N 2.79 3.81 -0.16 3.89 -2.07 -1.26 -1.80 119.66 124.85 3i8g s GLN 26 Ca 0.17 0.26 -0.30 0.00 -1.82 0.00 0.00 55.36 53.67 3i8g s GLN 26 Cb -0.15 -2.76 0.12 0.00 -1.09 0.00 0.00 33.01 29.14 3i8g s GLN 26 CO -0.20 0.39 0.97 -0.59 -1.32 0.00 0.00 175.29 174.54 3i8g s PHE 27 N -1.69 -0.41 0.16 9.60 -0.12 -0.66 -4.93 117.98 119.93 3i8g s PHE 27 Ca 0.43 0.74 -0.32 0.00 -0.05 0.00 0.00 56.93 57.74 3i8g s PHE 27 Cb -0.12 0.44 -0.10 0.00 -0.63 0.00 0.00 43.02 42.60 3i8g s PHE 27 CO 0.21 -0.36 1.61 -2.14 -0.05 0.00 0.00 175.22 174.49 3i8g s PRO 28 N -0.97 4.19 0.19 1.99 0.02 -1.26 0.41 135.00 139.57 3i8g s PRO 28 Ca -0.02 2.41 -0.31 0.00 0.02 0.00 0.00 61.00 63.10 3i8g s PRO 28 Cb -0.01 -3.18 -0.10 0.00 0.02 0.00 0.00 34.50 31.23 3i8g s PRO 28 CO 0.02 -0.65 1.53 -1.58 -0.33 0.00 0.00 177.00 175.99 3i8g s HIS 29 N 1.30 3.05 -1.23 6.54 2.46 -1.21 -4.84 115.29 121.34 3i8g s HIS 29 Ca 0.71 0.75 0.00 0.00 0.47 0.00 0.00 55.06 57.00 3i8g s HIS 29 Cb -0.45 -3.89 0.00 0.00 -0.13 0.00 0.00 32.58 28.11 3i8g s HIS 29 CO 0.32 -3.18 0.41 -0.35 -2.47 0.00 0.00 174.74 169.46 3i8g n PRO 30 N 3.46 0.00 0.00 2.88 -0.04 -1.26 -1.05 135.00 138.99 3i8g n PRO 30 Ca 0.12 0.05 0.00 0.00 -0.04 0.00 0.00 63.50 63.63 3i8g n PRO 30 Cb 0.39 -1.53 0.00 0.00 -0.04 0.00 0.00 33.50 32.32 3i8g n PRO 30 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3i8g n LEU 31 N -0.91 0.00 -0.20 1.53 7.94 -1.26 -4.90 117.00 119.20 3i8g n LEU 31 Ca 0.00 0.00 0.02 0.00 -1.11 0.00 0.00 56.01 54.92 3i8g n LEU 31 Cb 0.03 0.00 0.05 0.00 0.53 0.00 0.00 43.42 44.03 3i8g n LEU 31 CO 0.00 0.00 0.54 -1.22 -1.11 0.00 0.00 177.39 175.60 3i8g n TYR 32 N 0.00 0.15 -0.01 1.96 0.53 -1.11 -5.00 117.16 113.68 3i8g n TYR 32 Ca 0.00 -0.51 0.00 0.00 -1.02 0.00 0.00 57.90 56.37 3i8g n TYR 32 Cb 0.00 -0.05 0.00 0.00 -1.03 0.00 0.00 39.34 38.26 3i8g n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 3i8g n GLY 33 N -0.21 0.00 3.59 2.72 0.00 -0.21 -4.79 105.19 106.28 3i8g n GLY 33 Ca 0.04 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.64 3i8g n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3i8g s LYS 34 N -0.02 3.55 -0.43 1.61 2.20 -1.26 -4.36 119.74 121.04 3i8g s LYS 34 Ca 0.00 0.34 -0.45 0.00 -0.36 0.00 0.00 55.97 55.50 3i8g s LYS 34 Cb 0.00 -4.00 -0.19 0.00 -1.51 0.00 0.00 37.83 32.14 3i8g s LYS 34 CO 0.00 -1.63 1.64 0.28 -0.36 0.00 0.00 175.35 175.28 3i8g n VAL 35 N 6.73 0.09 -5.15 4.02 0.31 -1.26 -3.32 118.33 119.75 3i8g n VAL 35 Ca 0.10 -0.02 -0.30 0.00 -0.01 0.00 0.00 64.34 64.11 3i8g n VAL 35 Cb 0.49 -0.71 -0.16 0.00 -0.91 0.00 0.00 33.84 32.54 3i8g n VAL 35 CO 0.00 0.00 0.00 0.27 -1.32 0.00 0.00 176.83 175.78 3i8g s ILE 36 N 3.12 1.90 0.14 2.52 -4.36 0.16 -4.84 121.20 119.85 3i8g s ILE 36 Ca 1.03 -0.97 -0.14 0.00 -0.26 0.00 0.00 60.65 60.31 3i8g s ILE 36 Cb -1.37 -1.62 -0.07 0.00 1.25 0.00 0.00 42.46 40.65 3i8g s ILE 36 CO 0.77 0.53 0.53 -0.54 0.24 0.00 0.00 174.94 176.47 3i8g s LYS 37 N 0.00 3.95 0.01 0.37 1.02 -1.26 -1.66 119.74 122.17 3i8g s LYS 37 Ca -0.07 0.44 -0.04 0.00 0.02 0.00 0.00 55.97 56.32 3i8g s LYS 37 Cb -0.14 -2.93 -0.01 0.00 -0.52 0.00 0.00 37.83 34.23 3i8g s LYS 37 CO 0.04 0.48 0.07 1.03 -0.92 0.00 0.00 175.35 176.05 3i8g s ARG 38 N -1.99 0.38 0.31 1.68 1.81 -0.75 -4.97 118.95 115.42 3i8g s ARG 38 Ca 0.38 -0.44 0.07 0.00 -1.72 0.00 0.00 55.73 54.01 3i8g s ARG 38 Cb -0.15 0.15 -0.06 0.00 -0.45 0.00 0.00 34.95 34.44 3i8g s ARG 38 CO 0.19 -0.08 -0.04 -1.54 -0.68 0.00 0.00 175.30 173.15 3i8g s SER 39 N -1.29 2.95 -0.13 0.23 1.04 -1.26 0.31 113.70 115.55 3i8g s SER 39 Ca -0.14 -1.24 -0.24 0.00 0.48 0.00 0.00 55.95 54.81 3i8g s SER 39 Cb -0.08 -0.20 0.06 0.00 0.10 0.00 0.00 66.02 65.89 3i8g s SER 39 CO 0.00 -0.38 0.59 -0.75 0.98 0.00 0.00 173.24 173.68 3i8g s LYS 40 N -3.74 0.82 -0.24 4.02 2.20 -0.54 -4.97 119.74 117.30 3i8g s LYS 40 Ca 0.32 0.48 -0.10 0.00 -0.36 0.00 0.00 55.97 56.31 3i8g s LYS 40 Cb 0.05 0.39 -0.05 0.00 -1.51 0.00 0.00 37.83 36.72 3i8g s LYS 40 CO 0.14 -0.18 0.14 0.15 -0.36 0.00 0.00 175.35 175.24 3i8g s LYS 41 N -0.46 3.99 -0.14 4.03 1.02 -1.26 -0.12 119.74 126.81 3i8g s LYS 41 Ca -0.06 -0.31 -0.00 0.00 0.02 0.00 0.00 55.97 55.62 3i8g s LYS 41 Cb -0.03 -3.49 -0.01 0.00 -0.52 0.00 0.00 37.83 33.77 3i8g s LYS 41 CO 0.05 0.02 -0.13 0.71 -0.92 0.00 0.00 175.35 175.08 3i8g s TYR 42 N 1.14 2.81 -0.47 3.18 1.51 0.11 -4.93 117.35 120.70 3i8g s TYR 42 Ca 0.07 -0.70 -0.25 0.00 -1.01 0.00 0.00 57.07 55.18 3i8g s TYR 42 Cb -0.14 -1.86 0.03 0.00 -0.11 0.00 0.00 41.96 39.88 3i8g s TYR 42 CO 0.05 -0.25 0.90 -0.51 -1.11 0.00 0.00 175.55 174.63 3i8g s LEU 43 N 0.44 4.06 0.00 -1.29 1.43 -1.26 -1.00 118.68 121.05 3i8g s LEU 43 Ca -0.10 0.03 -0.02 0.00 -1.03 0.00 0.00 54.13 53.01 3i8g s LEU 43 Cb -0.16 -3.12 0.04 0.00 0.03 0.00 0.00 46.19 42.98 3i8g s LEU 43 CO 0.05 -1.05 0.25 0.00 0.23 0.00 0.00 176.35 175.83 3i8g n ALA 44 N 7.12 -0.18 -3.95 4.21 0.00 -0.19 -4.00 120.51 123.51 3i8g n ALA 44 Ca 0.05 -0.37 -0.29 0.00 0.00 0.00 0.00 53.44 52.82 3i8g n ALA 44 Cb 0.48 0.01 -0.16 0.00 0.00 0.00 0.00 19.45 19.78 3i8g n ALA 44 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 177.50 175.92 3i8g s HIS 45 N -1.17 2.06 -0.72 0.00 2.46 -0.85 -3.99 115.29 113.07 3i8g s HIS 45 Ca 0.15 -1.30 0.04 0.00 0.47 0.00 0.00 55.06 54.42 3i8g s HIS 45 Cb -0.01 -1.49 0.19 0.00 -0.13 0.00 0.00 32.58 31.14 3i8g s HIS 45 CO 0.10 -0.67 0.56 -3.47 -2.47 0.00 0.00 174.74 168.79 3i8g n ASP 46 N 4.78 3.26 0.27 9.88 4.64 0.25 -3.03 116.55 136.61 3i8g n ASP 46 Ca -0.14 -3.24 0.11 0.00 -1.38 0.00 0.00 54.79 50.14 3i8g n ASP 46 Cb 0.48 -0.78 0.76 0.00 -1.04 0.00 0.00 41.12 40.53 3i8g n ASP 46 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3i8g h PRO 47 N 5.28 0.00 -0.01 -0.67 0.13 -1.97 -2.23 132.00 132.52 3i8g h PRO 47 Ca 0.16 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 65.29 3i8g h PRO 47 Cb 0.74 0.00 0.00 0.00 0.13 0.00 0.00 31.00 31.87 3i8g h PRO 47 CO 0.75 0.02 -0.40 0.39 -0.23 0.00 0.00 178.00 178.53 3i8g n GLU 48 N -4.19 1.02 -4.15 0.86 1.02 -1.26 -4.93 120.64 109.01 3i8g n GLU 48 Ca -0.03 -0.76 -0.35 0.00 -0.02 0.00 0.00 57.16 56.00 3i8g n GLU 48 Cb 0.10 -1.48 -0.02 0.00 -0.02 0.00 0.00 31.44 30.02 3i8g n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3i8g n GLU 49 N -0.32 -3.61 0.02 3.49 -0.58 -0.84 -4.80 120.64 114.00 3i8g n GLU 49 Ca 0.10 0.42 -0.05 0.00 -0.42 0.00 0.00 57.16 57.21 3i8g n GLU 49 Cb 0.42 -5.14 -0.11 0.00 -0.57 0.00 0.00 31.44 26.04 3i8g n GLU 49 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 3i8g h LYS 50 N -1.63 0.00 -5.28 3.49 1.63 -1.92 -3.45 116.57 109.41 3i8g h LYS 50 Ca -0.59 0.00 -0.62 0.00 -0.85 0.00 0.00 60.65 58.59 3i8g h LYS 50 Cb 1.38 0.00 -0.13 0.00 -0.60 0.00 0.00 32.23 32.88 3i8g h LYS 50 CO 0.75 0.51 -0.16 0.71 -3.45 0.00 0.00 179.45 177.82 3i8g s TYR 51 N -2.74 3.28 0.50 1.91 1.51 -1.26 -5.07 117.35 115.49 3i8g s TYR 51 Ca -0.03 0.53 0.07 0.00 -1.01 0.00 0.00 57.07 56.63 3i8g s TYR 51 Cb 0.08 -2.61 0.02 0.00 -0.11 0.00 0.00 41.96 39.35 3i8g s TYR 51 CO 0.81 -0.19 0.45 -1.59 -1.11 0.00 0.00 175.55 173.92 3i8g s LYS 52 N 1.96 2.36 0.40 -0.62 0.00 -1.26 -4.93 119.74 117.65 3i8g s LYS 52 Ca 0.18 -1.78 -0.25 0.00 0.00 0.00 0.00 55.97 54.12 3i8g s LYS 52 Cb -0.15 -2.28 -0.11 0.00 0.00 0.00 0.00 37.83 35.28 3i8g s LYS 52 CO 0.09 -0.49 0.98 -0.11 0.00 0.00 0.00 175.35 175.82 3i8g n LEU 53 N -1.75 2.32 -3.03 2.77 7.94 -1.26 -3.90 117.00 120.09 3i8g n LEU 53 Ca 0.03 1.05 -0.06 0.00 -1.11 0.00 0.00 56.01 55.92 3i8g n LEU 53 Cb 0.63 -1.33 0.03 0.00 0.53 0.00 0.00 43.42 43.28 3i8g n LEU 53 CO 0.41 -1.56 0.21 0.61 -1.11 0.00 0.00 177.39 175.94 3i8g n GLY 54 N 1.23 -1.13 2.87 -3.96 0.00 -0.07 -4.84 105.19 99.29 3i8g n GLY 54 Ca 0.09 0.47 -0.19 0.00 0.00 0.00 0.00 46.02 46.39 3i8g n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3i8g s ASP 55 N -3.11 0.82 -0.29 1.61 1.01 -1.25 -2.67 116.67 112.80 3i8g s ASP 55 Ca 0.17 -0.10 -0.21 0.00 0.71 0.00 0.00 52.55 53.13 3i8g s ASP 55 Cb -0.02 -0.38 -0.01 0.00 1.01 0.00 0.00 42.92 43.51 3i8g s ASP 55 CO 0.70 -0.07 0.65 -0.69 0.21 0.00 0.00 175.17 175.97 3i8g s VAL 56 N 0.99 4.94 0.12 -1.27 1.01 -0.92 -0.89 120.40 124.36 3i8g s VAL 56 Ca -0.10 0.99 -0.01 0.00 0.00 0.00 0.00 61.98 62.86 3i8g s VAL 56 Cb -0.14 -4.00 -0.04 0.00 0.00 0.00 0.00 36.38 32.20 3i8g s VAL 56 CO -0.01 -0.10 0.04 0.68 0.00 0.00 0.00 175.10 175.71 3i8g s VAL 57 N 2.62 0.17 0.44 2.92 -7.23 -0.38 0.55 120.40 119.48 3i8g s VAL 57 Ca 0.26 -1.90 -0.11 0.00 -1.81 0.00 0.00 61.98 58.42 3i8g s VAL 57 Cb -0.15 -1.96 -0.06 0.00 0.56 0.00 0.00 36.38 34.77 3i8g s VAL 57 CO 0.11 -0.56 0.82 -1.61 -0.31 0.00 0.00 175.10 173.55 3i8g s GLU 58 N -4.02 3.80 -0.07 4.82 2.02 -0.25 -1.99 118.70 123.00 3i8g s GLU 58 Ca 0.21 0.56 -0.03 0.00 0.02 0.00 0.00 54.97 55.73 3i8g s GLU 58 Cb 0.07 -2.33 0.04 0.00 0.10 0.00 0.00 34.13 32.01 3i8g s GLU 58 CO -0.00 -0.11 0.11 0.42 0.02 0.00 0.00 175.26 175.71 3i8g s ILE 59 N -2.46 -0.19 -0.11 -1.63 -1.09 0.13 -0.74 121.20 115.11 3i8g s ILE 59 Ca 0.53 0.36 -0.04 0.00 -2.23 0.00 0.00 60.65 59.27 3i8g s ILE 59 Cb -0.10 -0.25 -0.04 0.00 -1.58 0.00 0.00 42.46 40.50 3i8g s ILE 59 CO 0.33 0.14 0.04 -0.51 -1.23 0.00 0.00 174.94 173.71 3i8g s ILE 60 N 2.24 4.65 0.79 2.92 2.07 -0.80 -0.50 121.20 132.56 3i8g s ILE 60 Ca 0.04 -0.11 -0.14 0.00 -1.41 0.00 0.00 60.65 59.03 3i8g s ILE 60 Cb -0.12 -3.00 0.07 0.00 0.13 0.00 0.00 42.46 39.54 3i8g s ILE 60 CO -0.05 0.58 1.20 1.21 -1.91 0.00 0.00 174.94 175.97 3i8g n GLU 61 N 2.37 0.27 -3.65 3.50 2.13 0.81 -2.33 120.64 123.75 3i8g n GLU 61 Ca -0.19 0.17 -0.00 0.00 0.66 0.00 0.00 57.16 57.80 3i8g n GLU 61 Cb 0.54 -2.43 -0.01 0.00 0.27 0.00 0.00 31.44 29.80 3i8g n GLU 61 CO 0.00 0.00 0.00 -1.54 -0.41 0.00 0.00 177.13 175.18 3i8g s SER 62 N -2.03 -0.10 0.19 4.31 1.04 -1.05 -4.74 113.70 111.32 3i8g s SER 62 Ca 0.74 -0.19 -0.32 0.00 0.48 0.00 0.00 55.95 56.66 3i8g s SER 62 Cb -0.30 0.25 -0.12 0.00 0.10 0.00 0.00 66.02 65.95 3i8g s SER 62 CO 0.50 -0.46 1.72 -1.14 0.98 0.00 0.00 173.24 174.84 3i8g n ARG 63 N -0.45 2.72 -0.91 4.02 0.00 -1.26 -4.59 116.66 116.19 3i8g n ARG 63 Ca -0.07 0.98 -0.30 0.00 -0.00 0.00 0.00 57.85 58.46 3i8g n ARG 63 Cb 0.62 -2.83 -0.01 0.00 0.00 0.00 0.00 32.46 30.24 3i8g n ARG 63 CO 0.00 0.00 0.00 -2.30 0.00 0.00 0.00 177.63 175.33 3i8g n PRO 64 N 4.12 0.00 0.00 -0.14 -0.02 -1.26 -4.88 135.00 132.81 3i8g n PRO 64 Ca 0.16 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.64 3i8g n PRO 64 Cb 0.34 -0.68 0.00 0.00 -0.02 0.00 0.00 33.50 33.15 3i8g n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3i8g n ILE 65 N -0.40 0.02 0.00 4.25 5.41 -0.92 -5.03 119.36 122.68 3i8g n ILE 65 Ca 0.10 -0.33 0.00 0.00 1.00 0.00 0.00 62.75 63.51 3i8g n ILE 65 Cb 0.23 1.33 0.00 0.00 -0.71 0.00 0.00 39.64 40.49 3i8g n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 3i8g n SER 66 N -0.01 0.00 -3.89 4.38 3.41 -1.24 -5.05 113.62 111.22 3i8g n SER 66 Ca 0.00 0.00 -0.29 0.00 -0.26 0.00 0.00 58.87 58.32 3i8g n SER 66 Cb 0.10 0.00 0.27 0.00 -0.26 0.00 0.00 64.21 64.32 3i8g n SER 66 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3i8g s LYS 67 N -2.00 -2.13 -0.15 4.33 2.20 -1.26 -3.55 119.74 117.18 3i8g s LYS 67 Ca 0.00 0.42 -0.01 0.00 -0.36 0.00 0.00 55.97 56.02 3i8g s LYS 67 Cb 0.00 -1.45 0.00 0.00 -1.51 0.00 0.00 37.83 34.88 3i8g s LYS 67 CO 0.00 -4.42 0.12 -2.13 -0.36 0.00 0.00 175.35 168.56 3i8g n ARG 68 N -5.35 -0.31 0.00 4.03 3.00 -1.26 -4.81 116.66 111.96 3i8g n ARG 68 Ca 0.08 0.16 0.00 0.00 -0.00 0.00 0.00 57.85 58.09 3i8g n ARG 68 Cb 0.58 -0.42 0.00 0.00 0.00 0.00 0.00 32.46 32.62 3i8g n ARG 68 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.63 178.80 3i8g n LYS 69 N -0.79 0.00 -2.51 -0.14 4.81 -1.23 -4.73 118.16 113.57 3i8g n LYS 69 Ca -0.06 0.00 -0.12 0.00 -0.87 0.00 0.00 58.31 57.27 3i8g n LYS 69 Cb 0.13 0.00 0.03 0.00 0.02 0.00 0.00 35.03 35.22 3i8g n LYS 69 CO 0.00 0.00 0.00 0.54 1.17 0.00 0.00 177.40 179.11 3i8g n ARG 70 N 0.00 2.45 -3.38 1.64 3.00 -1.26 -2.18 116.66 116.94 3i8g n ARG 70 Ca 0.00 -3.79 -0.15 0.00 -0.01 0.00 0.00 57.85 53.89 3i8g n ARG 70 Cb 0.00 -1.85 -0.09 0.00 0.00 0.00 0.00 32.46 30.53 3i8g n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3i8g s PHE 71 N -3.62 -0.56 0.44 -1.55 0.08 -1.26 -2.54 117.98 108.97 3i8g s PHE 71 Ca 0.37 -0.14 -0.25 0.00 0.12 0.00 0.00 56.93 57.03 3i8g s PHE 71 Cb 0.38 -0.39 -0.08 0.00 -0.57 0.00 0.00 43.02 42.35 3i8g s PHE 71 CO -0.02 -0.94 1.37 1.03 -0.10 0.00 0.00 175.22 176.56 3i8g s ARG 72 N 2.30 3.76 -0.16 0.44 0.52 -0.98 -2.00 118.95 122.82 3i8g s ARG 72 Ca 0.10 2.30 -0.29 0.00 -0.52 0.00 0.00 55.73 57.32 3i8g s ARG 72 Cb -0.14 -2.66 -0.00 0.00 0.52 0.00 0.00 34.95 32.67 3i8g s ARG 72 CO -0.29 -0.72 1.01 0.54 0.02 0.00 0.00 175.30 175.86 3i8g s VAL 73 N -1.24 4.75 0.00 3.52 0.11 -1.17 -1.90 120.40 124.47 3i8g s VAL 73 Ca 0.60 2.02 0.00 0.00 -2.93 0.00 0.00 61.98 61.67 3i8g s VAL 73 Cb -0.41 -4.31 0.00 0.00 -1.53 0.00 0.00 36.38 30.13 3i8g s VAL 73 CO 0.53 -0.07 0.12 -0.11 -3.33 0.00 0.00 175.10 172.24 3i8g n LEU 74 N 5.53 0.45 -3.86 2.54 -0.00 0.08 -4.89 117.00 116.86 3i8g n LEU 74 Ca 0.10 0.12 -0.09 0.00 -0.00 0.00 0.00 56.01 56.14 3i8g n LEU 74 Cb 0.48 0.00 -0.08 0.00 -0.00 0.00 0.00 43.42 43.82 3i8g n LEU 74 CO 0.52 0.00 -0.10 0.00 -0.00 0.00 0.00 177.39 177.81 3i8g s ARG 75 N -0.24 0.79 0.18 1.96 1.04 -1.24 -4.94 118.95 116.50 3i8g s ARG 75 Ca 0.00 -0.86 -0.31 0.00 -1.04 0.00 0.00 55.73 53.52 3i8g s ARG 75 Cb 0.00 0.32 -0.09 0.00 -2.04 0.00 0.00 34.95 33.14 3i8g s ARG 75 CO 0.00 -0.24 1.41 -1.17 -0.04 0.00 0.00 175.30 175.25 3i8g s LEU 76 N -2.63 4.39 -0.27 -1.89 2.96 -1.26 -1.09 118.68 118.89 3i8g s LEU 76 Ca 0.02 2.48 -0.15 0.00 -0.22 0.00 0.00 54.13 56.26 3i8g s LEU 76 Cb 0.03 -3.60 -0.13 0.00 0.50 0.00 0.00 46.19 42.99 3i8g s LEU 76 CO -0.09 -0.66 -0.29 0.52 -1.32 0.00 0.00 176.35 174.52 3i8g n VAL 77 N 3.19 1.53 -3.65 1.68 0.31 0.19 -4.88 118.33 116.70 3i8g n VAL 77 Ca 0.09 -0.32 -0.08 0.00 -0.01 0.00 0.00 64.34 64.02 3i8g n VAL 77 Cb 0.41 -1.92 -0.09 0.00 -0.91 0.00 0.00 33.84 31.33 3i8g n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 3i8g s GLU 78 N -2.50 0.33 0.00 5.55 -1.05 -0.57 -5.00 118.70 115.46 3i8g s GLU 78 Ca -0.37 1.03 -0.30 0.00 -0.15 0.00 0.00 54.97 55.18 3i8g s GLU 78 Cb 0.13 0.33 -0.06 0.00 -0.44 0.00 0.00 34.13 34.10 3i8g s GLU 78 CO 0.50 -0.26 1.43 0.45 0.95 0.00 0.00 175.26 178.32 3i8g s SER 79 N 2.62 6.83 0.00 0.83 0.15 -1.26 -2.17 113.70 120.69 3i8g s SER 79 Ca -0.01 2.14 0.00 0.00 0.70 0.00 0.00 55.95 58.78 3i8g s SER 79 Cb -0.12 -2.56 0.00 0.00 -1.71 0.00 0.00 66.02 61.63 3i8g s SER 79 CO -0.13 -0.74 0.00 0.61 1.20 0.00 0.00 173.24 174.18 3i8g n GLY 80 N 3.69 -1.01 0.75 9.45 0.00 -1.09 -5.00 105.19 111.97 3i8g n GLY 80 Ca 0.13 -1.91 0.00 0.00 0.00 0.00 0.00 46.02 44.24 3i8g n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 3i8g n ARG 81 N 0.00 0.00 0.00 1.61 1.74 -1.26 -3.81 116.66 114.95 3i8g n ARG 81 Ca 0.00 0.09 0.14 0.00 -0.77 0.00 0.00 57.85 57.31 3i8g n ARG 81 Cb 0.00 -0.75 0.60 0.00 -1.02 0.00 0.00 32.46 31.29 3i8g n ARG 81 CO 0.00 0.00 0.00 -1.33 -1.52 0.00 0.00 177.63 174.78 3i8g n MET 82 N -0.66 0.13 0.09 5.56 2.81 -1.26 -3.32 117.12 120.47 3i8g n MET 82 Ca 0.00 -0.02 -0.02 0.00 -1.81 0.00 0.00 57.70 55.85 3i8g n MET 82 Cb 0.25 -1.50 0.24 0.00 -0.71 0.00 0.00 33.22 31.50 3i8g n MET 82 CO 0.00 0.00 0.00 0.38 1.51 0.00 0.00 175.97 177.86 3i8g h ASP 83 N 0.05 0.26 0.74 7.83 2.03 -1.99 -0.43 116.42 124.90 3i8g h ASP 83 Ca 0.00 -0.10 -0.21 0.00 -0.73 0.00 0.00 57.03 55.98 3i8g h ASP 83 Cb 0.45 -0.07 -0.01 0.00 -0.83 0.00 0.00 39.33 38.86 3i8g h ASP 83 CO 0.00 0.62 -0.98 -0.07 -1.03 0.00 0.00 179.24 177.78 3i8g h LEU 84 N 0.21 0.19 -0.55 0.15 3.38 -1.97 -3.01 115.31 113.72 3i8g h LEU 84 Ca 0.02 -0.18 -0.16 0.00 0.09 0.00 0.00 57.88 57.66 3i8g h LEU 84 Cb 0.77 -0.06 -0.01 0.00 0.09 0.00 0.00 40.66 41.45 3i8g h LEU 84 CO 0.06 1.06 -0.58 0.58 0.09 0.00 0.00 178.44 179.65 3i8g h VAL 85 N 0.06 1.34 -0.60 1.22 2.07 -1.59 -2.57 116.25 116.17 3i8g h VAL 85 Ca -0.05 -1.87 0.02 0.00 0.82 0.00 0.00 66.70 65.62 3i8g h VAL 85 Cb 1.67 1.87 -0.04 0.00 -1.52 0.00 0.00 31.29 33.28 3i8g h VAL 85 CO 0.14 0.57 0.37 -0.33 0.02 0.00 0.00 177.57 178.35 3i8g h GLU 86 N 0.34 0.72 -0.08 1.57 4.39 -1.07 0.68 114.58 121.11 3i8g h GLU 86 Ca -0.00 -0.04 0.01 0.00 0.34 0.00 0.00 59.36 59.67 3i8g h GLU 86 Cb 1.11 -0.16 -0.03 0.00 -0.10 0.00 0.00 28.75 29.57 3i8g h GLU 86 CO 0.10 0.48 -0.24 0.87 -1.16 0.00 0.00 179.01 179.06 3i8g h LYS 87 N 0.74 -0.23 -0.39 2.33 1.79 -1.33 0.36 116.57 119.85 3i8g h LYS 87 Ca 0.24 0.02 0.07 0.00 -2.18 0.00 0.00 60.65 58.80 3i8g h LYS 87 Cb 0.01 0.05 -0.06 0.00 -1.58 0.00 0.00 32.23 30.65 3i8g h LYS 87 CO -0.09 -0.15 0.01 -0.92 -1.08 0.00 0.00 179.45 177.22 3i8g h TYR 88 N -0.23 -0.00 0.33 -1.35 3.20 -1.14 -2.40 116.97 115.38 3i8g h TYR 88 Ca 0.02 0.03 -0.00 0.00 3.14 0.00 0.00 58.73 61.91 3i8g h TYR 88 Cb 0.29 0.06 -0.03 0.00 1.54 0.00 0.00 36.73 38.58 3i8g h TYR 88 CO -0.54 -0.06 -0.51 -0.07 -1.64 0.00 0.00 178.16 175.34 3i8g h LEU 89 N 0.12 -1.46 -0.29 2.82 3.38 0.11 -2.53 115.31 117.46 3i8g h LEU 89 Ca 0.19 0.14 0.07 0.00 0.09 0.00 0.00 57.88 58.36 3i8g h LEU 89 Cb 0.26 0.51 -0.07 0.00 0.09 0.00 0.00 40.66 41.45 3i8g h LEU 89 CO -0.31 -0.61 -0.23 0.40 0.09 0.00 0.00 178.44 177.78 3i8g h ILE 90 N -0.89 0.40 -1.00 1.22 1.08 -0.16 0.13 117.51 118.28 3i8g h ILE 90 Ca -0.03 0.00 0.27 0.00 -0.39 0.00 0.00 64.86 64.70 3i8g h ILE 90 Cb 0.82 0.40 -0.13 0.00 -3.07 0.00 0.00 36.82 34.83 3i8g h ILE 90 CO -0.16 0.00 0.59 0.03 -0.69 0.00 0.00 178.15 177.91 3i8g h ARG 91 N -0.21 0.49 -0.48 2.37 3.08 -1.32 1.09 114.38 119.40 3i8g h ARG 91 Ca 0.15 -0.03 -0.06 0.00 0.07 0.00 0.00 59.98 60.11 3i8g h ARG 91 Cb 0.45 -0.11 -0.02 0.00 0.08 0.00 0.00 29.97 30.37 3i8g h ARG 91 CO -0.41 0.33 0.04 -0.09 -1.07 0.00 0.00 179.97 178.76 3i8g h ARG 92 N 0.51 0.77 0.41 0.04 2.43 -0.34 -3.24 114.38 114.96 3i8g h ARG 92 Ca 0.67 -0.19 -0.02 0.00 -0.81 0.00 0.00 59.98 59.64 3i8g h ARG 92 Cb 1.36 -0.10 0.00 0.00 -0.42 0.00 0.00 29.97 30.81 3i8g h ARG 92 CO -0.51 0.75 -0.19 0.37 -1.51 0.00 0.00 179.97 178.88 3i8g h GLN 93 N 0.73 -0.52 -0.81 0.20 4.15 0.20 -3.22 115.11 115.84 3i8g h GLN 93 Ca 0.15 0.04 0.28 0.00 0.77 0.00 0.00 58.65 59.89 3i8g h GLN 93 Cb 0.39 0.12 -0.08 0.00 0.21 0.00 0.00 27.48 28.12 3i8g h GLN 93 CO 0.01 -0.35 0.52 0.09 -1.93 0.00 0.00 178.83 177.17 3i8g n ASN 94 N -3.87 0.13 -0.29 -0.69 4.13 -0.43 0.57 115.26 114.81 3i8g n ASN 94 Ca -0.07 0.82 0.27 0.00 1.68 0.00 0.00 54.58 57.28 3i8g n ASN 94 Cb 0.21 -0.40 0.61 0.00 -1.54 0.00 0.00 39.78 38.66 3i8g n ASN 94 CO 0.00 0.00 0.00 1.88 0.28 0.00 0.00 177.26 179.42 3i8g h TYR 95 N 0.00 0.36 -0.08 3.10 0.05 -1.60 -0.97 116.97 117.83 3i8g h TYR 95 Ca 0.52 0.01 0.04 0.00 0.05 0.00 0.00 58.73 59.35 3i8g h TYR 95 Cb 1.67 -0.10 -0.05 0.00 1.01 0.00 0.00 36.73 39.25 3i8g h TYR 95 CO -0.00 0.04 -0.27 0.93 -1.05 0.00 0.00 178.16 177.81 3i8g h GLU 96 N 0.22 -0.36 0.00 4.88 5.08 -0.09 0.16 114.58 124.47 3i8g h GLU 96 Ca 0.54 0.02 0.00 0.00 -1.00 0.00 0.00 59.36 58.93 3i8g h GLU 96 Cb 1.70 0.08 0.00 0.00 0.50 0.00 0.00 28.75 31.04 3i8g h GLU 96 CO -0.16 -0.24 0.00 -1.13 -1.00 0.00 0.00 179.01 176.48 3i8g n SER 97 N -5.39 0.21 0.17 1.42 3.41 -0.40 -2.03 113.62 111.02 3i8g n SER 97 Ca -0.04 0.55 0.12 0.00 -0.26 0.00 0.00 58.87 59.25 3i8g n SER 97 Cb 0.30 -0.60 0.18 0.00 -0.26 0.00 0.00 64.21 63.83 3i8g n SER 97 CO 0.00 0.00 0.00 -0.07 -0.16 0.00 0.00 175.04 174.81 3i8g h LEU 98 N 0.00 0.00-10.12 1.04 3.38 -0.34 -3.42 115.31 105.86 3i8g h LEU 98 Ca 0.00 -0.01 -0.40 0.00 0.09 0.00 0.00 57.88 57.56 3i8g h LEU 98 Cb 0.29 0.00 0.21 0.00 0.09 0.00 0.00 40.66 41.25 3i8g h LEU 98 CO 0.00 0.01 -0.05 -0.94 0.09 0.00 0.00 178.44 177.55 3i8g s SER 99 N -5.71 -0.30 -0.84 -0.43 1.04 -0.79 -4.71 113.70 101.97 3i8g s SER 99 Ca 0.06 0.97 -0.09 0.00 0.48 0.00 0.00 55.95 57.37 3i8g s SER 99 Cb 0.07 -1.41 -0.07 0.00 0.10 0.00 0.00 66.02 64.71 3i8g s SER 99 CO 0.68 -4.91 2.01 0.29 0.98 0.00 0.00 173.24 172.29 3i8g n LYS 100 N -5.34 1.85 0.00 4.02 4.76 -1.26 -5.07 118.16 117.12 3i8g n LYS 100 Ca 0.10 -1.49 0.00 0.00 -2.87 0.00 0.00 58.31 54.06 3i8g n LYS 100 Cb 0.59 -2.52 0.00 0.00 -1.84 0.00 0.00 35.03 31.25 3i8g n LYS 100 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90