#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3d5a s LYS 3 N 0.00 1.89 0.16 0.54 1.02 -1.26 -4.88 119.74 117.21 3d5a s LYS 3 Ca 0.00 0.61 -0.32 0.00 0.02 0.00 0.00 55.97 56.27 3d5a s LYS 3 Cb 0.00 -4.75 -0.17 0.00 -0.52 0.00 0.00 37.83 32.39 3d5a s LYS 3 CO 0.00 -3.96 0.96 1.17 -0.92 0.00 0.00 175.35 172.60 3d5a n LYS 4 N 8.89 0.66 -4.58 1.68 3.00 -1.26 -4.50 118.16 122.05 3d5a n LYS 4 Ca 0.42 0.23 -0.23 0.00 -0.00 0.00 0.00 58.31 58.74 3d5a n LYS 4 Cb 0.47 -1.59 -0.16 0.00 0.00 0.00 0.00 35.03 33.76 3d5a n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3d5a s VAL 5 N -0.46 1.06 0.03 3.15 1.01 -1.26 -0.21 120.40 123.73 3d5a s VAL 5 Ca 0.73 -0.51 0.08 0.00 0.00 0.00 0.00 61.98 62.27 3d5a s VAL 5 Cb -0.94 -0.93 -0.02 0.00 0.00 0.00 0.00 36.38 34.49 3d5a s VAL 5 CO 0.55 0.32 -0.23 -0.76 0.00 0.00 0.00 175.10 174.98 3d5a s LEU 6 N 0.16 2.14 -0.69 3.92 1.43 0.79 -4.92 118.68 121.51 3d5a s LEU 6 Ca -0.04 -0.52 -0.11 0.00 -1.03 0.00 0.00 54.13 52.43 3d5a s LEU 6 Cb -0.10 -1.13 0.18 0.00 0.03 0.00 0.00 46.19 45.16 3d5a s LEU 6 CO 0.01 0.22 0.59 0.42 0.23 0.00 0.00 176.35 177.83 3d5a s THR 7 N -0.74 4.92 0.30 5.49 -4.23 -1.26 -0.59 115.64 119.52 3d5a s THR 7 Ca 0.09 -2.33 0.00 0.00 -1.18 0.00 0.00 61.69 58.28 3d5a s THR 7 Cb -0.09 -4.11 -0.00 0.00 1.34 0.00 0.00 72.50 69.63 3d5a s THR 7 CO 0.01 -0.93 0.01 0.61 -0.54 0.00 0.00 174.62 173.78 3d5a n GLY 8 N 4.20 3.78 3.31 3.99 0.00 -0.77 -4.76 105.19 114.94 3d5a n GLY 8 Ca 0.05 -2.26 -0.32 0.00 0.00 0.00 0.00 46.02 43.49 3d5a n GLY 8 CO 0.00 0.00 0.00 -1.34 0.00 0.00 0.00 173.32 171.98 3d5a s VAL 9 N -2.16 2.23 -0.04 1.61 -7.23 0.08 -0.98 120.40 113.90 3d5a s VAL 9 Ca 0.02 -1.01 -0.30 0.00 -1.81 0.00 0.00 61.98 58.88 3d5a s VAL 9 Cb 0.00 -1.82 -0.06 0.00 0.56 0.00 0.00 36.38 35.06 3d5a s VAL 9 CO 0.01 0.57 1.75 -0.69 -0.31 0.00 0.00 175.10 176.43 3d5a s VAL 10 N -0.28 3.43 -0.23 1.32 1.01 -0.94 -0.81 120.40 123.90 3d5a s VAL 10 Ca 0.00 0.52 0.02 0.00 0.00 0.00 0.00 61.98 62.52 3d5a s VAL 10 Cb -0.13 -3.34 0.00 0.00 0.00 0.00 0.00 36.38 32.91 3d5a s VAL 10 CO 0.03 -0.05 0.40 0.55 0.00 0.00 0.00 175.10 176.02 3d5a n VAL 11 N 5.58 0.00 -3.64 2.92 3.14 -0.42 -0.15 118.33 125.76 3d5a n VAL 11 Ca 0.18 -0.48 -0.01 0.00 -2.96 0.00 0.00 64.34 61.07 3d5a n VAL 11 Cb 0.42 1.03 -0.04 0.00 -1.06 0.00 0.00 33.84 34.19 3d5a n VAL 11 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 3d5a s SER 12 N -0.57 -1.10 -0.24 6.55 0.15 -1.20 -4.95 113.70 112.34 3d5a s SER 12 Ca 0.02 1.53 0.14 0.00 0.70 0.00 0.00 55.95 58.34 3d5a s SER 12 Cb 0.02 2.18 0.47 0.00 -1.71 0.00 0.00 66.02 66.98 3d5a s SER 12 CO 0.05 -0.22 1.17 -0.90 1.20 0.00 0.00 173.24 174.54 3d5a n ASP 13 N 5.31 3.06 -1.55 5.45 5.75 -1.26 -0.47 116.55 132.84 3d5a n ASP 13 Ca -0.13 -3.08 0.08 0.00 -0.01 0.00 0.00 54.79 51.65 3d5a n ASP 13 Cb 0.50 -0.41 0.34 0.00 -1.03 0.00 0.00 41.12 40.52 3d5a n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3d5a n LYS 14 N -0.62 3.75 -4.54 0.11 4.01 -1.26 -4.94 118.16 114.67 3d5a n LYS 14 Ca 0.26 -2.67 -0.28 0.00 -0.51 0.00 0.00 58.31 55.11 3d5a n LYS 14 Cb 0.90 -1.93 -0.10 0.00 -0.51 0.00 0.00 35.03 33.38 3d5a n LYS 14 CO 0.00 0.00 0.00 -1.64 -1.11 0.00 0.00 177.40 174.65 3d5a s MET 15 N -2.01 2.01 -0.37 1.97 -1.94 -1.26 -5.10 119.30 112.61 3d5a s MET 15 Ca 0.47 -2.07 -0.24 0.00 -1.71 0.00 0.00 55.69 52.14 3d5a s MET 15 Cb 0.32 -1.70 0.01 0.00 2.01 0.00 0.00 34.83 35.48 3d5a s MET 15 CO 0.21 -0.07 0.84 -0.65 -0.01 0.00 0.00 175.02 175.34 3d5a s GLN 16 N -3.75 3.78 -1.06 2.03 -0.21 -1.26 -3.99 119.66 115.20 3d5a s GLN 16 Ca 0.36 0.41 0.00 0.00 0.02 0.00 0.00 55.36 56.14 3d5a s GLN 16 Cb 0.09 -3.81 0.00 0.00 1.00 0.00 0.00 33.01 30.29 3d5a s GLN 16 CO 0.19 -0.89 0.00 1.63 -2.12 0.00 0.00 175.29 174.09 3d5a n LYS 17 N 6.57 -1.73 -4.62 2.91 5.02 -1.26 -4.94 118.16 120.12 3d5a n LYS 17 Ca 0.05 0.84 -0.22 0.00 -2.02 0.00 0.00 58.31 56.95 3d5a n LYS 17 Cb 0.48 -5.24 -0.15 0.00 -0.02 0.00 0.00 35.03 30.10 3d5a n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3d5a s THR 18 N -1.83 1.18 -0.03 -0.18 2.01 -1.26 -0.47 115.64 115.05 3d5a s THR 18 Ca 0.00 -0.73 -0.01 0.00 0.31 0.00 0.00 61.69 61.26 3d5a s THR 18 Cb 0.00 -1.00 0.03 0.00 0.01 0.00 0.00 72.50 71.54 3d5a s THR 18 CO 0.00 0.26 0.07 0.68 -0.69 0.00 0.00 174.62 174.94 3d5a s VAL 19 N -0.47 -0.05 0.27 3.82 -7.23 -0.93 -3.98 120.40 111.83 3d5a s VAL 19 Ca 0.05 0.18 -0.23 0.00 -1.81 0.00 0.00 61.98 60.17 3d5a s VAL 19 Cb -0.06 -0.13 -0.09 0.00 0.56 0.00 0.00 36.38 36.66 3d5a s VAL 19 CO -0.00 0.07 0.84 -0.89 -0.31 0.00 0.00 175.10 174.81 3d5a s THR 20 N 0.97 4.37 -0.02 5.32 2.01 0.38 -0.42 115.64 128.25 3d5a s THR 20 Ca -0.08 1.59 -0.00 0.00 0.31 0.00 0.00 61.69 63.51 3d5a s THR 20 Cb -0.11 -3.96 0.03 0.00 0.01 0.00 0.00 72.50 68.47 3d5a s THR 20 CO -0.04 0.21 0.04 -0.69 -0.69 0.00 0.00 174.62 173.45 3d5a s VAL 21 N -1.53 -0.05 0.13 3.82 1.01 0.46 -1.30 120.40 122.93 3d5a s VAL 21 Ca 0.46 0.20 -0.11 0.00 0.00 0.00 0.00 61.98 62.53 3d5a s VAL 21 Cb -0.18 -0.09 -0.06 0.00 0.00 0.00 0.00 36.38 36.05 3d5a s VAL 21 CO 0.23 0.08 0.46 -0.22 0.00 0.00 0.00 175.10 175.65 3d5a s LEU 22 N 0.99 4.31 -0.15 3.92 2.96 0.01 -1.07 118.68 129.66 3d5a s LEU 22 Ca -0.08 0.88 -0.04 0.00 -0.22 0.00 0.00 54.13 54.66 3d5a s LEU 22 Cb -0.12 -3.19 0.06 0.00 0.50 0.00 0.00 46.19 43.44 3d5a s LEU 22 CO -0.03 0.11 0.09 0.68 -1.32 0.00 0.00 176.35 175.88 3d5a s VAL 23 N -1.50 -0.10 -0.19 1.68 -7.23 -1.09 -0.75 120.40 111.22 3d5a s VAL 23 Ca 0.37 -0.06 -0.19 0.00 -1.81 0.00 0.00 61.98 60.29 3d5a s VAL 23 Cb -0.14 -0.51 -0.03 0.00 0.56 0.00 0.00 36.38 36.27 3d5a s VAL 23 CO 0.19 -0.20 0.55 -1.61 -0.31 0.00 0.00 175.10 173.72 3d5a s GLU 24 N 2.15 4.21 -0.13 4.82 2.02 -1.26 -3.41 118.70 127.10 3d5a s GLU 24 Ca 0.03 0.47 0.02 0.00 0.02 0.00 0.00 54.97 55.51 3d5a s GLU 24 Cb -0.15 -3.56 0.01 0.00 0.10 0.00 0.00 34.13 30.53 3d5a s GLU 24 CO -0.08 -0.15 -0.17 -0.98 0.02 0.00 0.00 175.26 173.90 3d5a s ARG 25 N 1.64 2.49 0.10 1.61 1.70 -0.39 -5.00 118.95 121.09 3d5a s ARG 25 Ca 0.26 -0.65 0.02 0.00 -0.47 0.00 0.00 55.73 54.88 3d5a s ARG 25 Cb -0.16 -2.11 -0.04 0.00 -0.57 0.00 0.00 34.95 32.08 3d5a s ARG 25 CO 0.10 -0.08 0.17 1.14 -1.08 0.00 0.00 175.30 175.55 3d5a s GLN 26 N 1.03 3.18 -0.04 3.89 -2.07 -1.26 -2.69 119.66 121.70 3d5a s GLN 26 Ca -0.04 -0.62 -0.29 0.00 -1.82 0.00 0.00 55.36 52.59 3d5a s GLN 26 Cb -0.15 -2.86 0.11 0.00 -1.09 0.00 0.00 33.01 29.01 3d5a s GLN 26 CO -0.04 0.56 0.90 -0.59 -1.32 0.00 0.00 175.29 174.80 3d5a s PHE 27 N -1.55 -0.37 0.28 9.60 -0.12 -0.59 -4.98 117.98 120.25 3d5a s PHE 27 Ca 0.32 0.36 -0.30 0.00 -0.05 0.00 0.00 56.93 57.27 3d5a s PHE 27 Cb -0.12 0.51 -0.10 0.00 -0.63 0.00 0.00 43.02 42.68 3d5a s PHE 27 CO 0.25 -0.51 1.46 -2.14 -0.05 0.00 0.00 175.22 174.24 3d5a s PRO 28 N -2.57 4.23 0.27 1.99 0.02 -1.26 -1.88 135.00 135.81 3d5a s PRO 28 Ca 0.02 2.38 -0.30 0.00 0.02 0.00 0.00 61.00 63.12 3d5a s PRO 28 Cb -0.01 -3.07 -0.11 0.00 0.02 0.00 0.00 34.50 31.33 3d5a s PRO 28 CO -0.06 -0.45 1.58 -1.58 -0.33 0.00 0.00 177.00 176.17 3d5a s HIS 29 N -0.26 2.83 0.60 6.54 2.46 -0.23 -4.79 115.29 122.44 3d5a s HIS 29 Ca 0.58 0.76 0.29 0.00 0.47 0.00 0.00 55.06 57.15 3d5a s HIS 29 Cb -0.43 -4.03 1.44 0.00 -0.13 0.00 0.00 32.58 29.43 3d5a s HIS 29 CO 0.47 -3.53 1.85 -1.00 -2.47 0.00 0.00 174.74 170.06 3d5a h PRO 30 N 5.21 0.00 0.00 2.88 0.13 -1.92 -0.34 132.00 137.96 3d5a h PRO 30 Ca -0.46 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.67 3d5a h PRO 30 Cb 1.22 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.35 3d5a h PRO 30 CO 0.82 0.00 -0.76 -0.11 -0.23 0.00 0.00 178.00 177.72 3d5a n LEU 31 N -3.60 1.35 -0.63 1.56 7.94 -1.26 -4.83 117.00 117.53 3d5a n LEU 31 Ca 0.09 0.00 0.09 0.00 -1.11 0.00 0.00 56.01 55.07 3d5a n LEU 31 Cb 0.71 0.00 0.06 0.00 0.53 0.00 0.00 43.42 44.72 3d5a n LEU 31 CO 0.26 0.23 0.48 -1.22 -1.11 0.00 0.00 177.39 176.02 3d5a n TYR 32 N -2.00 0.00 -0.93 1.96 4.02 -1.20 -4.98 117.16 114.03 3d5a n TYR 32 Ca 0.00 0.00 -0.02 0.00 -0.01 0.00 0.00 57.90 57.87 3d5a n TYR 32 Cb 0.38 0.00 -0.01 0.00 -0.02 0.00 0.00 39.34 39.69 3d5a n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3d5a n GLY 33 N 1.00 0.23 3.77 2.72 0.00 -0.14 -4.78 105.19 108.00 3d5a n GLY 33 Ca 0.09 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.74 3d5a n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3d5a s LYS 34 N -1.93 4.50 -1.22 1.61 2.20 -1.26 -4.25 119.74 119.39 3d5a s LYS 34 Ca 0.00 1.48 -0.21 0.00 -0.36 0.00 0.00 55.97 56.87 3d5a s LYS 34 Cb 0.00 -2.84 -0.04 0.00 -1.51 0.00 0.00 37.83 33.44 3d5a s LYS 34 CO 0.00 0.17 1.88 0.28 -0.36 0.00 0.00 175.35 177.32 3d5a n VAL 35 N 0.57 2.52 -2.13 4.02 0.31 -1.26 -1.07 118.33 121.30 3d5a n VAL 35 Ca 0.02 -2.62 -0.32 0.00 -0.01 0.00 0.00 64.34 61.41 3d5a n VAL 35 Cb 0.49 -2.23 -0.01 0.00 -0.91 0.00 0.00 33.84 31.18 3d5a n VAL 35 CO 0.00 0.00 0.00 0.27 -1.32 0.00 0.00 176.83 175.78 3d5a s ILE 36 N 8.93 4.45 -0.10 2.52 -4.36 -0.79 -4.75 121.20 127.10 3d5a s ILE 36 Ca 0.64 1.03 -0.01 0.00 -0.26 0.00 0.00 60.65 62.05 3d5a s ILE 36 Cb 0.01 -3.69 0.03 0.00 1.25 0.00 0.00 42.46 40.05 3d5a s ILE 36 CO 0.12 -0.82 -0.05 -0.75 0.24 0.00 0.00 174.94 173.68 3d5a s LYS 37 N -4.48 1.25 0.45 0.37 2.20 -1.26 -1.54 119.74 116.73 3d5a s LYS 37 Ca 0.58 -0.16 0.03 0.00 -0.36 0.00 0.00 55.97 56.06 3d5a s LYS 37 Cb -0.11 -1.44 -0.02 0.00 -1.51 0.00 0.00 37.83 34.75 3d5a s LYS 37 CO 0.41 -0.29 0.11 1.03 -0.36 0.00 0.00 175.35 176.24 3d5a s ARG 38 N 1.78 2.04 0.28 4.03 3.00 -1.09 -4.98 118.95 124.00 3d5a s ARG 38 Ca 0.05 -2.27 -0.10 0.00 0.00 0.00 0.00 55.73 53.41 3d5a s ARG 38 Cb -0.13 -0.82 0.04 0.00 0.00 0.00 0.00 34.95 34.04 3d5a s ARG 38 CO -0.07 -0.49 0.55 -1.13 0.00 0.00 0.00 175.30 174.16 3d5a n SER 39 N -1.38 -1.60 -3.47 0.23 3.41 -1.26 -1.27 113.62 108.29 3d5a n SER 39 Ca -0.10 -2.14 -0.14 0.00 -0.26 0.00 0.00 58.87 56.23 3d5a n SER 39 Cb 0.65 2.67 -0.04 0.00 -0.26 0.00 0.00 64.21 67.23 3d5a n SER 39 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3d5a s LYS 40 N -2.09 1.15 -0.15 4.33 2.20 -1.22 -5.00 119.74 118.96 3d5a s LYS 40 Ca 0.12 -0.14 -0.08 0.00 -0.36 0.00 0.00 55.97 55.50 3d5a s LYS 40 Cb -0.03 0.53 -0.04 0.00 -1.51 0.00 0.00 37.83 36.78 3d5a s LYS 40 CO 0.09 -0.44 0.15 0.15 -0.36 0.00 0.00 175.35 174.93 3d5a s LYS 41 N -2.59 3.73 0.07 4.03 1.02 -1.26 -2.69 119.74 122.05 3d5a s LYS 41 Ca -0.04 -0.14 0.08 0.00 0.02 0.00 0.00 55.97 55.89 3d5a s LYS 41 Cb -0.01 -3.27 -0.03 0.00 -0.52 0.00 0.00 37.83 34.00 3d5a s LYS 41 CO -0.03 0.60 -0.22 0.71 -0.92 0.00 0.00 175.35 175.49 3d5a s TYR 42 N -0.52 1.93 -0.32 3.18 1.51 -0.23 -4.94 117.35 117.96 3d5a s TYR 42 Ca 0.13 -0.39 -0.09 0.00 -1.01 0.00 0.00 57.07 55.70 3d5a s TYR 42 Cb -0.12 -1.11 -0.00 0.00 -0.11 0.00 0.00 41.96 40.62 3d5a s TYR 42 CO 0.02 0.16 0.15 -0.51 -1.11 0.00 0.00 175.55 174.26 3d5a s LEU 43 N -1.53 4.14 0.34 -1.29 1.02 -1.26 -0.40 118.68 119.70 3d5a s LEU 43 Ca 0.08 -0.60 0.05 0.00 0.02 0.00 0.00 54.13 53.68 3d5a s LEU 43 Cb -0.09 -1.99 -0.01 0.00 0.02 0.00 0.00 46.19 44.11 3d5a s LEU 43 CO 0.03 -0.21 0.49 0.00 0.02 0.00 0.00 176.35 176.68 3d5a s ALA 44 N 1.59 4.03 -0.34 4.21 0.00 0.44 -4.14 121.76 127.55 3d5a s ALA 44 Ca 0.04 -1.29 -0.07 0.00 0.00 0.00 0.00 51.96 50.65 3d5a s ALA 44 Cb -0.17 -1.81 0.04 0.00 0.00 0.00 0.00 23.12 21.17 3d5a s ALA 44 CO 0.06 -0.03 0.11 -1.58 0.00 0.00 0.00 175.76 174.32 3d5a s HIS 45 N -2.21 3.25 -0.64 0.00 2.46 -0.86 -2.19 115.29 115.10 3d5a s HIS 45 Ca 0.43 -1.38 0.05 0.00 0.47 0.00 0.00 55.06 54.62 3d5a s HIS 45 Cb -0.09 -2.29 0.16 0.00 -0.13 0.00 0.00 32.58 30.22 3d5a s HIS 45 CO 0.32 -0.72 0.42 0.34 -2.47 0.00 0.00 174.74 172.63 3d5a s ASP 46 N 1.42 4.53 0.50 9.88 3.68 0.38 -3.47 116.67 133.58 3d5a s ASP 46 Ca -0.01 -3.58 0.31 0.00 2.13 0.00 0.00 52.55 51.40 3d5a s ASP 46 Cb -0.19 -1.57 1.68 0.00 -1.45 0.00 0.00 42.92 41.39 3d5a s ASP 46 CO 0.03 -0.13 1.94 1.55 0.13 0.00 0.00 175.17 178.69 3d5a h PRO 47 N 5.72 0.00 0.00 4.34 0.13 -1.96 -1.09 132.00 139.14 3d5a h PRO 47 Ca 0.09 0.00 -0.15 0.00 -0.87 0.00 0.00 66.00 65.07 3d5a h PRO 47 Cb 0.80 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 31.90 3d5a h PRO 47 CO 0.69 0.00 -1.94 0.39 -0.23 0.00 0.00 178.00 176.91 3d5a n GLU 48 N -2.63 0.66 -0.96 0.86 1.02 -1.26 -4.96 120.64 113.37 3d5a n GLU 48 Ca -0.02 -0.04 0.00 0.00 -0.02 0.00 0.00 57.16 57.08 3d5a n GLU 48 Cb 0.11 -1.60 0.00 0.00 -0.02 0.00 0.00 31.44 29.94 3d5a n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3d5a n GLU 49 N -2.56 -1.15 0.24 3.49 1.02 -0.41 -4.85 120.64 116.42 3d5a n GLU 49 Ca -0.14 0.29 0.09 0.00 -0.02 0.00 0.00 57.16 57.38 3d5a n GLU 49 Cb 0.80 -4.25 0.59 0.00 -0.02 0.00 0.00 31.44 28.56 3d5a n GLU 49 CO 0.00 0.00 0.00 1.57 1.18 0.00 0.00 177.13 179.88 3d5a h LYS 50 N 0.43 0.00 -6.06 3.49 2.10 -1.93 -3.41 116.57 111.20 3d5a h LYS 50 Ca 0.00 0.00 -0.57 0.00 -2.00 0.00 0.00 60.65 58.08 3d5a h LYS 50 Cb 0.57 0.00 -0.06 0.00 -0.90 0.00 0.00 32.23 31.84 3d5a h LYS 50 CO 0.00 0.18 0.57 0.71 -2.00 0.00 0.00 179.45 178.92 3d5a s TYR 51 N -4.28 3.41 0.13 0.07 1.51 -1.26 -5.04 117.35 111.89 3d5a s TYR 51 Ca -0.03 1.41 0.02 0.00 -1.01 0.00 0.00 57.07 57.46 3d5a s TYR 51 Cb 0.14 -3.14 0.02 0.00 -0.11 0.00 0.00 41.96 38.87 3d5a s TYR 51 CO 0.64 -0.32 0.17 0.36 -1.11 0.00 0.00 175.55 175.29 3d5a n LYS 52 N 5.56 0.97 -1.99 -0.62 0.00 -1.26 -5.03 118.16 115.79 3d5a n LYS 52 Ca 0.08 -0.74 -0.37 0.00 -0.00 0.00 0.00 58.31 57.28 3d5a n LYS 52 Cb 0.48 -0.03 0.03 0.00 -0.00 0.00 0.00 35.03 35.50 3d5a n LYS 52 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 3d5a s LEU 53 N 0.00 3.78 0.00 -5.58 2.96 -1.26 -2.89 118.68 115.69 3d5a s LEU 53 Ca 0.13 2.48 0.00 0.00 -0.22 0.00 0.00 54.13 56.52 3d5a s LEU 53 Cb -0.01 -4.45 0.00 0.00 0.50 0.00 0.00 46.19 42.23 3d5a s LEU 53 CO 0.08 -1.48 0.00 0.61 -1.32 0.00 0.00 176.35 174.25 3d5a n GLY 54 N 0.57 0.83 3.59 7.98 0.00 0.78 -4.89 105.19 114.05 3d5a n GLY 54 Ca 0.12 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.72 3d5a n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3d5a s ASP 55 N -2.66 6.05 -0.02 1.61 1.11 -1.14 -4.05 116.67 117.57 3d5a s ASP 55 Ca 0.00 0.67 -0.30 0.00 0.18 0.00 0.00 52.55 53.10 3d5a s ASP 55 Cb 0.00 -2.54 -0.07 0.00 1.07 0.00 0.00 42.92 41.38 3d5a s ASP 55 CO 0.00 -1.70 1.83 -0.69 1.18 0.00 0.00 175.17 175.79 3d5a s VAL 56 N 6.37 3.28 0.38 -1.27 1.01 -1.05 -2.21 120.40 126.92 3d5a s VAL 56 Ca 0.62 0.34 0.06 0.00 0.00 0.00 0.00 61.98 63.01 3d5a s VAL 56 Cb -0.14 -3.23 -0.02 0.00 0.00 0.00 0.00 36.38 32.99 3d5a s VAL 56 CO 0.29 -0.04 0.23 1.33 0.00 0.00 0.00 175.10 176.90 3d5a n VAL 57 N 5.63 0.00 -4.38 2.92 0.24 -0.16 0.86 118.33 123.45 3d5a n VAL 57 Ca 0.19 -2.50 -0.30 0.00 -2.04 0.00 0.00 64.34 59.69 3d5a n VAL 57 Cb 0.42 1.08 -0.11 0.00 -1.47 0.00 0.00 33.84 33.76 3d5a n VAL 57 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 3d5a s GLU 58 N -3.51 2.14 -0.02 7.34 2.02 -1.05 -1.84 118.70 123.79 3d5a s GLU 58 Ca 0.32 -0.98 0.03 0.00 0.02 0.00 0.00 54.97 54.35 3d5a s GLU 58 Cb 0.02 -2.29 -0.00 0.00 0.10 0.00 0.00 34.13 31.96 3d5a s GLU 58 CO 0.23 0.53 -0.10 0.42 0.02 0.00 0.00 175.26 176.35 3d5a s ILE 59 N -1.10 0.87 -0.04 -1.63 1.09 0.25 -0.59 121.20 120.04 3d5a s ILE 59 Ca 0.19 -0.42 0.06 0.00 -1.10 0.00 0.00 60.65 59.38 3d5a s ILE 59 Cb -0.11 -0.76 -0.02 0.00 -1.06 0.00 0.00 42.46 40.52 3d5a s ILE 59 CO 0.10 0.26 -0.24 -0.51 -0.10 0.00 0.00 174.94 174.45 3d5a s ILE 60 N 0.06 2.20 -0.28 2.92 2.07 -0.72 -0.15 121.20 127.30 3d5a s ILE 60 Ca -0.01 -1.04 -0.33 0.00 -1.41 0.00 0.00 60.65 57.86 3d5a s ILE 60 Cb -0.08 -1.79 -0.10 0.00 0.13 0.00 0.00 42.46 40.63 3d5a s ILE 60 CO 0.00 0.58 2.16 1.21 -1.91 0.00 0.00 174.94 176.98 3d5a n GLU 61 N 2.67 1.44 -4.12 3.50 2.13 0.71 -2.66 120.64 124.32 3d5a n GLU 61 Ca -0.17 0.41 -0.23 0.00 0.66 0.00 0.00 57.16 57.84 3d5a n GLU 61 Cb 0.52 -2.70 -0.06 0.00 0.27 0.00 0.00 31.44 29.46 3d5a n GLU 61 CO 0.00 0.00 0.00 0.43 -0.41 0.00 0.00 177.13 177.15 3d5a n SER 62 N 10.01 1.49 -4.77 4.31 7.64 -0.71 -4.74 113.62 126.85 3d5a n SER 62 Ca 0.36 -2.90 -0.41 0.00 1.01 0.00 0.00 58.87 56.93 3d5a n SER 62 Cb 0.30 0.81 -0.00 0.00 -1.01 0.00 0.00 64.21 64.31 3d5a n SER 62 CO 0.00 0.00 0.00 -1.14 -3.01 0.00 0.00 175.04 170.89 3d5a n ARG 63 N -0.84 2.67 -1.62 1.43 0.63 -1.26 -4.47 116.66 113.19 3d5a n ARG 63 Ca -0.07 0.94 -0.50 0.00 -0.92 0.00 0.00 57.85 57.29 3d5a n ARG 63 Cb 0.54 -2.66 -0.06 0.00 0.45 0.00 0.00 32.46 30.72 3d5a n ARG 63 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 3d5a n PRO 64 N 0.51 1.66 -0.07 -0.14 -0.02 -1.26 -4.55 135.00 131.13 3d5a n PRO 64 Ca 0.02 0.57 -0.05 0.00 -2.02 0.00 0.00 63.50 62.01 3d5a n PRO 64 Cb 0.39 -2.54 -0.02 0.00 -0.02 0.00 0.00 33.50 31.31 3d5a n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 3d5a n ILE 65 N 5.83 1.42 -4.08 4.25 2.08 -0.23 -5.00 119.36 123.63 3d5a n ILE 65 Ca 0.29 0.21 -0.04 0.00 0.56 0.00 0.00 62.75 63.77 3d5a n ILE 65 Cb 0.26 -2.39 -0.01 0.00 -0.75 0.00 0.00 39.64 36.74 3d5a n ILE 65 CO 0.00 0.00 0.00 -1.54 0.56 0.00 0.00 176.55 175.57 3d5a n SER 66 N -4.61 0.60 0.00 4.38 3.41 -1.05 -5.03 113.62 111.32 3d5a n SER 66 Ca -0.08 -1.40 0.00 0.00 -0.26 0.00 0.00 58.87 57.14 3d5a n SER 66 Cb 0.28 0.23 0.00 0.00 -0.26 0.00 0.00 64.21 64.46 3d5a n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 3d5a n LYS 67 N -0.15 0.00 -2.08 4.33 4.81 -1.26 -2.54 118.16 121.27 3d5a n LYS 67 Ca -0.00 0.35 -0.39 0.00 -0.87 0.00 0.00 58.31 57.40 3d5a n LYS 67 Cb 0.11 -0.93 -0.00 0.00 0.02 0.00 0.00 35.03 34.23 3d5a n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 3d5a n ARG 68 N -0.78 4.46 -3.21 1.64 0.63 -1.26 -4.80 116.66 113.35 3d5a n ARG 68 Ca 0.00 -3.61 -0.00 0.00 -0.92 0.00 0.00 57.85 53.32 3d5a n ARG 68 Cb 0.00 -2.52 -0.03 0.00 0.45 0.00 0.00 32.46 30.37 3d5a n ARG 68 CO 0.00 0.00 0.00 0.21 -2.51 0.00 0.00 177.63 175.33 3d5a s LYS 69 N -2.08 0.51 -0.18 -0.14 2.20 -1.05 -4.61 119.74 114.38 3d5a s LYS 69 Ca 0.51 0.64 0.22 0.00 -0.36 0.00 0.00 55.97 56.98 3d5a s LYS 69 Cb 0.22 0.15 0.48 0.00 -1.51 0.00 0.00 37.83 37.17 3d5a s LYS 69 CO -0.13 -0.84 1.14 0.54 -0.36 0.00 0.00 175.35 175.70 3d5a n ARG 70 N 5.40 1.36 -3.95 4.03 3.00 -1.26 -1.06 116.66 124.18 3d5a n ARG 70 Ca 0.01 -3.10 -0.09 0.00 -0.01 0.00 0.00 57.85 54.66 3d5a n ARG 70 Cb 0.52 -1.18 -0.10 0.00 0.00 0.00 0.00 32.46 31.70 3d5a n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3d5a s PHE 71 N -2.60 0.23 0.09 -1.55 0.08 -1.26 -1.74 117.98 111.22 3d5a s PHE 71 Ca 0.32 -0.54 0.04 0.00 0.12 0.00 0.00 56.93 56.87 3d5a s PHE 71 Cb 0.35 -0.17 -0.03 0.00 -0.57 0.00 0.00 43.02 42.60 3d5a s PHE 71 CO -0.07 -0.34 -0.11 1.03 -0.10 0.00 0.00 175.22 175.63 3d5a s ARG 72 N -2.52 0.83 1.07 0.44 0.52 -1.09 -2.03 118.95 116.18 3d5a s ARG 72 Ca -0.06 -1.12 -0.14 0.00 -0.52 0.00 0.00 55.73 53.89 3d5a s ARG 72 Cb -0.02 -0.56 0.22 0.00 0.52 0.00 0.00 34.95 35.11 3d5a s ARG 72 CO -0.04 0.09 1.09 0.08 0.02 0.00 0.00 175.30 176.54 3d5a s VAL 73 N -2.25 1.90 0.00 3.52 1.01 -1.23 -1.75 120.40 121.60 3d5a s VAL 73 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 61.98 62.02 3d5a s VAL 73 Cb -0.04 -2.46 0.00 0.00 0.00 0.00 0.00 36.38 33.88 3d5a s VAL 73 CO 0.00 0.00 0.00 -0.11 0.00 0.00 0.00 175.10 174.99 3d5a n LEU 74 N -4.40 0.00 -3.45 3.92 -0.00 0.24 -4.70 117.00 108.61 3d5a n LEU 74 Ca 0.07 0.00 -0.13 0.00 -0.00 0.00 0.00 56.01 55.95 3d5a n LEU 74 Cb 0.58 0.00 -0.03 0.00 -0.00 0.00 0.00 43.42 43.97 3d5a n LEU 74 CO 0.55 -0.49 0.44 0.00 -0.00 0.00 0.00 177.39 177.89 3d5a s ARG 75 N -0.97 1.18 0.48 1.96 1.70 -1.26 -4.96 118.95 117.08 3d5a s ARG 75 Ca 0.00 -0.30 -0.21 0.00 -0.47 0.00 0.00 55.73 54.75 3d5a s ARG 75 Cb 0.00 0.55 -0.08 0.00 -0.57 0.00 0.00 34.95 34.85 3d5a s ARG 75 CO 0.00 -0.49 1.06 -1.17 -1.08 0.00 0.00 175.30 173.62 3d5a s LEU 76 N -2.39 3.88 -0.07 -1.89 2.96 -1.26 -2.51 118.68 117.40 3d5a s LEU 76 Ca -0.01 1.99 0.04 0.00 -0.22 0.00 0.00 54.13 55.93 3d5a s LEU 76 Cb -0.01 -4.49 -0.07 0.00 0.50 0.00 0.00 46.19 42.12 3d5a s LEU 76 CO -0.08 -0.80 -0.01 0.52 -1.32 0.00 0.00 176.35 174.66 3d5a n VAL 77 N -0.85 0.45 -3.64 1.68 0.31 0.25 -4.94 118.33 111.59 3d5a n VAL 77 Ca 0.09 -0.24 -0.06 0.00 -0.01 0.00 0.00 64.34 64.12 3d5a n VAL 77 Cb 0.52 -0.82 -0.07 0.00 -0.91 0.00 0.00 33.84 32.56 3d5a n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 3d5a s GLU 78 N -2.16 0.27 0.00 5.55 -1.05 -1.23 -5.01 118.70 115.07 3d5a s GLU 78 Ca -0.06 0.29 0.00 0.00 -0.15 0.00 0.00 54.97 55.05 3d5a s GLU 78 Cb 0.02 0.13 0.00 0.00 -0.44 0.00 0.00 34.13 33.84 3d5a s GLU 78 CO 0.24 -0.04 0.11 0.45 0.95 0.00 0.00 175.26 176.97 3d5a n SER 79 N 1.74 0.00 -4.59 0.83 2.88 -1.26 -2.53 113.62 110.69 3d5a n SER 79 Ca -0.11 0.47 -0.42 0.00 -1.33 0.00 0.00 58.87 57.49 3d5a n SER 79 Cb 0.57 -0.41 -0.03 0.00 -0.75 0.00 0.00 64.21 63.59 3d5a n SER 79 CO 0.00 0.00 0.00 -0.83 -1.23 0.00 0.00 175.04 172.98 3d5a s GLY 80 N -1.69 0.56 -0.08 0.46 0.00 -1.26 -4.07 107.32 101.23 3d5a s GLY 80 Ca 0.00 0.26 0.11 0.00 0.00 0.00 0.00 44.72 45.08 3d5a s GLY 80 CO 0.00 3.48 1.15 0.54 0.00 0.00 0.00 173.10 178.27 3d5a n ARG 81 N 8.64 0.38 0.25 2.90 5.12 -1.26 -4.95 116.66 127.74 3d5a n ARG 81 Ca 0.25 -1.49 0.08 0.00 -1.93 0.00 0.00 57.85 54.76 3d5a n ARG 81 Cb 0.48 0.19 0.64 0.00 -1.16 0.00 0.00 32.46 32.60 3d5a n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 3d5a h MET 82 N 0.64 0.00 -0.96 5.56 2.86 -1.85 -2.38 114.93 118.80 3d5a h MET 82 Ca -0.43 0.00 0.10 0.00 -2.06 0.00 0.00 59.70 57.31 3d5a h MET 82 Cb 1.50 0.00 -0.07 0.00 0.06 0.00 0.00 31.60 33.08 3d5a h MET 82 CO -0.14 0.08 0.61 0.38 1.06 0.00 0.00 176.91 178.90 3d5a h ASP 83 N 0.00 0.89 -0.35 1.22 2.03 -1.98 -0.82 116.42 117.42 3d5a h ASP 83 Ca -0.00 0.03 -0.12 0.00 -0.73 0.00 0.00 57.03 56.21 3d5a h ASP 83 Cb 0.15 -0.15 -0.01 0.00 -0.83 0.00 0.00 39.33 38.49 3d5a h ASP 83 CO 0.01 0.50 -0.25 -0.07 -1.03 0.00 0.00 179.24 178.41 3d5a h LEU 84 N 0.97 0.82 -1.16 0.15 3.38 -1.85 -2.75 115.31 114.87 3d5a h LEU 84 Ca 0.45 -0.44 0.19 0.00 0.09 0.00 0.00 57.88 58.18 3d5a h LEU 84 Cb 0.42 -0.23 -0.09 0.00 0.09 0.00 0.00 40.66 40.85 3d5a h LEU 84 CO -0.21 1.08 0.61 0.58 0.09 0.00 0.00 178.44 180.59 3d5a h VAL 85 N 0.56 0.71 0.44 1.22 2.07 -1.20 -1.65 116.25 118.40 3d5a h VAL 85 Ca 0.07 -0.23 -0.01 0.00 0.82 0.00 0.00 66.70 67.35 3d5a h VAL 85 Cb 0.81 -0.03 -0.02 0.00 -1.52 0.00 0.00 31.29 30.54 3d5a h VAL 85 CO 0.07 0.12 -0.38 -0.33 0.02 0.00 0.00 177.57 177.08 3d5a h GLU 86 N 0.68 -0.78 -0.98 1.57 4.39 -0.93 0.28 114.58 118.80 3d5a h GLU 86 Ca 0.54 0.05 0.32 0.00 0.34 0.00 0.00 59.36 60.62 3d5a h GLU 86 Cb 0.96 0.18 -0.15 0.00 -0.10 0.00 0.00 28.75 29.63 3d5a h GLU 86 CO -0.31 -0.52 0.49 0.87 -1.16 0.00 0.00 179.01 178.38 3d5a h LYS 87 N -0.81 0.25 0.35 2.33 1.79 -1.23 0.72 116.57 119.96 3d5a h LYS 87 Ca -0.04 -0.01 -0.02 0.00 -2.18 0.00 0.00 60.65 58.40 3d5a h LYS 87 Cb 0.71 -0.06 0.00 0.00 -1.58 0.00 0.00 32.23 31.31 3d5a h LYS 87 CO -0.03 0.16 -0.17 -0.92 -1.08 0.00 0.00 179.45 177.42 3d5a h TYR 88 N 0.26 -0.43 -0.25 -1.35 3.20 -1.25 -2.89 116.97 114.26 3d5a h TYR 88 Ca 0.71 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.63 3d5a h TYR 88 Cb 1.64 0.14 -0.05 0.00 1.54 0.00 0.00 36.73 40.00 3d5a h TYR 88 CO -0.07 -0.09 -0.09 -0.07 -1.64 0.00 0.00 178.16 176.20 3d5a h LEU 89 N -0.90 -0.32 -1.14 2.82 3.38 0.14 -1.95 115.31 117.34 3d5a h LEU 89 Ca -0.05 0.09 0.05 0.00 0.09 0.00 0.00 57.88 58.06 3d5a h LEU 89 Cb 0.53 0.19 -0.06 0.00 0.09 0.00 0.00 40.66 41.41 3d5a h LEU 89 CO 0.08 -0.12 0.59 0.40 0.09 0.00 0.00 178.44 179.48 3d5a h ILE 90 N -0.05 1.10 -0.48 1.22 1.08 0.19 -0.12 117.51 120.45 3d5a h ILE 90 Ca 0.13 -0.37 0.00 0.00 -0.39 0.00 0.00 64.86 64.23 3d5a h ILE 90 Cb 0.24 -0.06 -0.02 0.00 -3.07 0.00 0.00 36.82 33.90 3d5a h ILE 90 CO -0.28 0.19 0.30 -0.09 -0.69 0.00 0.00 178.15 177.58 3d5a h ARG 91 N 1.07 0.64 0.00 2.37 2.43 -1.16 -2.06 114.38 117.67 3d5a h ARG 91 Ca 0.38 -0.05 0.02 0.00 -0.81 0.00 0.00 59.98 59.52 3d5a h ARG 91 Cb 0.13 -0.14 -0.03 0.00 -0.42 0.00 0.00 29.97 29.52 3d5a h ARG 91 CO -0.13 0.46 -0.12 0.00 -1.51 0.00 0.00 179.97 178.66 3d5a h ARG 92 N 0.64 -0.20 -0.19 0.20 2.47 -0.43 -2.87 114.38 114.00 3d5a h ARG 92 Ca 0.17 0.01 0.04 0.00 -1.26 0.00 0.00 59.98 58.94 3d5a h ARG 92 Cb -0.03 0.05 -0.07 0.00 -1.65 0.00 0.00 29.97 28.26 3d5a h ARG 92 CO -0.03 -0.13 -0.53 1.96 0.56 0.00 0.00 179.97 181.79 3d5a h GLN 93 N -0.21 -0.52 -0.62 0.04 4.20 -0.75 -1.33 115.11 115.93 3d5a h GLN 93 Ca 0.04 0.04 0.18 0.00 0.06 0.00 0.00 58.65 58.97 3d5a h GLN 93 Cb 0.26 0.12 -0.02 0.00 0.30 0.00 0.00 27.48 28.14 3d5a h GLN 93 CO -0.12 -0.35 0.48 -0.91 -0.67 0.00 0.00 178.83 177.26 3d5a h ASN 94 N -0.54 0.00 -0.44 1.46 4.21 -1.28 0.04 115.58 119.03 3d5a h ASN 94 Ca 0.05 0.00 0.04 0.00 1.21 0.00 0.00 56.30 57.60 3d5a h ASN 94 Cb 0.66 0.00 -0.04 0.00 -1.12 0.00 0.00 38.32 37.82 3d5a h ASN 94 CO -0.47 0.00 0.21 1.88 -1.29 0.00 0.00 177.43 177.76 3d5a h TYR 95 N 0.00 0.38 -0.30 1.19 0.99 -1.02 -1.81 116.97 116.41 3d5a h TYR 95 Ca 0.29 0.02 0.09 0.00 2.00 0.00 0.00 58.73 61.13 3d5a h TYR 95 Cb 1.25 -0.11 -0.01 0.00 1.00 0.00 0.00 36.73 38.86 3d5a h TYR 95 CO 0.00 0.19 0.30 0.37 -0.00 0.00 0.00 178.16 179.01 3d5a h GLN 96 N 0.42 0.00 -0.64 4.88 -0.00 -0.98 0.12 115.11 118.91 3d5a h GLN 96 Ca 0.19 0.00 0.00 0.00 -0.00 0.00 0.00 58.65 58.84 3d5a h GLN 96 Cb 0.12 0.00 0.00 0.00 0.00 0.00 0.00 27.48 27.60 3d5a h GLN 96 CO -0.15 0.00 0.00 -1.13 0.00 0.00 0.00 178.83 177.55 3d5a n SER 97 N -3.90 4.09 -0.02 -0.69 3.41 -0.69 -4.01 113.62 111.81 3d5a n SER 97 Ca 0.04 -2.33 0.04 0.00 -0.26 0.00 0.00 58.87 56.37 3d5a n SER 97 Cb 0.45 -0.52 -0.12 0.00 -0.26 0.00 0.00 64.21 63.76 3d5a n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3d5a n LEU 98 N 1.03 0.00 0.00 1.04 4.77 0.41 -5.01 117.00 119.24 3d5a n LEU 98 Ca 0.22 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.20 3d5a n LEU 98 Cb 0.75 0.09 0.00 0.00 -2.33 0.00 0.00 43.42 41.93 3d5a n LEU 98 CO 0.20 0.09 0.00 -1.54 -1.33 0.00 0.00 177.39 174.81 3d5a n SER 99 N -2.16 0.00 0.00 -1.43 3.41 -1.23 -5.13 113.62 107.08 3d5a n SER 99 Ca -0.08 -0.01 0.00 0.00 -0.26 0.00 0.00 58.87 58.52 3d5a n SER 99 Cb 0.55 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.50 3d5a n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17