#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 3mr8 n LYS 3 N 0.00 1.67 -1.62 0.54 5.02 -1.26 -4.88 118.16 117.63 3mr8 n LYS 3 Ca 0.00 0.52 -0.39 0.00 -2.02 0.00 0.00 58.31 56.42 3mr8 n LYS 3 Cb 0.00 -2.72 0.04 0.00 -0.02 0.00 0.00 35.03 32.33 3mr8 n LYS 3 CO 0.00 0.00 0.00 1.17 -0.52 0.00 0.00 177.40 178.05 3mr8 n LYS 4 N 7.79 1.12 -4.44 1.97 3.00 -1.26 -4.64 118.16 121.70 3mr8 n LYS 4 Ca 0.32 0.42 -0.22 0.00 -0.00 0.00 0.00 58.31 58.83 3mr8 n LYS 4 Cb 0.30 -2.16 -0.16 0.00 0.00 0.00 0.00 35.03 33.01 3mr8 n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 3mr8 s VAL 5 N -1.43 0.89 -0.10 3.15 1.01 -1.26 -1.51 120.40 121.15 3mr8 s VAL 5 Ca 0.71 -0.38 0.01 0.00 0.00 0.00 0.00 61.98 62.32 3mr8 s VAL 5 Cb -0.46 -0.81 0.02 0.00 0.00 0.00 0.00 36.38 35.13 3mr8 s VAL 5 CO 0.51 0.29 -0.13 -0.76 0.00 0.00 0.00 175.10 175.01 3mr8 s LEU 6 N 0.44 1.58 -0.23 3.92 1.43 -0.66 -4.95 118.68 120.21 3mr8 s LEU 6 Ca -0.08 -0.36 -0.29 0.00 -1.03 0.00 0.00 54.13 52.37 3mr8 s LEU 6 Cb -0.12 -0.95 0.01 0.00 0.03 0.00 0.00 46.19 45.16 3mr8 s LEU 6 CO 0.01 -0.01 1.02 0.42 0.23 0.00 0.00 176.35 178.02 3mr8 s THR 7 N 1.06 4.70 0.03 5.49 -4.23 -1.26 -1.07 115.64 120.35 3mr8 s THR 7 Ca -0.06 1.99 -0.24 0.00 -1.18 0.00 0.00 61.69 62.19 3mr8 s THR 7 Cb -0.15 -4.29 0.06 0.00 1.34 0.00 0.00 72.50 69.46 3mr8 s THR 7 CO -0.02 -0.16 0.55 -0.83 -0.54 0.00 0.00 174.62 173.63 3mr8 s GLY 8 N 1.21 -0.46 -0.00 3.99 0.00 0.97 -4.60 107.32 108.42 3mr8 s GLY 8 Ca 0.43 0.76 -0.10 0.00 0.00 0.00 0.00 44.72 45.81 3mr8 s GLY 8 CO 0.07 0.45 0.32 -1.34 0.00 0.00 0.00 173.10 172.59 3mr8 s VAL 9 N -2.14 5.20 0.72 1.40 -7.23 -0.66 0.22 120.40 117.91 3mr8 s VAL 9 Ca -0.07 0.46 -0.14 0.00 -1.81 0.00 0.00 61.98 60.42 3mr8 s VAL 9 Cb -0.01 -3.60 0.03 0.00 0.56 0.00 0.00 36.38 33.36 3mr8 s VAL 9 CO 0.01 0.47 1.14 -0.69 -0.31 0.00 0.00 175.10 175.72 3mr8 s VAL 10 N -1.20 2.88 0.00 1.32 1.01 -0.72 -0.68 120.40 123.01 3mr8 s VAL 10 Ca 0.25 0.39 0.00 0.00 0.00 0.00 0.00 61.98 62.62 3mr8 s VAL 10 Cb -0.14 -2.88 0.00 0.00 0.00 0.00 0.00 36.38 33.36 3mr8 s VAL 10 CO 0.13 -0.27 0.01 0.55 0.00 0.00 0.00 175.10 175.52 3mr8 n VAL 11 N -2.80 0.00 -3.18 2.92 3.14 -0.73 -3.39 118.33 114.29 3mr8 n VAL 11 Ca 0.11 0.00 0.02 0.00 -2.96 0.00 0.00 64.34 61.51 3mr8 n VAL 11 Cb 0.52 0.41 -0.01 0.00 -1.06 0.00 0.00 33.84 33.70 3mr8 n VAL 11 CO 0.00 0.00 0.00 -0.55 -6.46 0.00 0.00 176.83 169.82 3mr8 s SER 12 N 0.00 -1.53 -0.11 6.55 0.15 -1.23 -4.96 113.70 112.56 3mr8 s SER 12 Ca 0.00 -0.48 0.15 0.00 0.70 0.00 0.00 55.95 56.32 3mr8 s SER 12 Cb 0.00 1.95 0.62 0.00 -1.71 0.00 0.00 66.02 66.88 3mr8 s SER 12 CO 0.00 -0.20 1.50 -0.90 1.20 0.00 0.00 173.24 174.84 3mr8 n ASP 13 N 4.70 4.20 0.00 5.45 5.75 -1.26 -1.47 116.55 133.92 3mr8 n ASP 13 Ca 0.09 -2.41 0.07 0.00 -0.01 0.00 0.00 54.79 52.53 3mr8 n ASP 13 Cb 0.56 -0.54 0.41 0.00 -1.03 0.00 0.00 41.12 40.52 3mr8 n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 3mr8 n LYS 14 N 0.90 0.81 -4.21 0.11 4.01 -1.26 -4.82 118.16 113.69 3mr8 n LYS 14 Ca 0.22 0.00 -0.23 0.00 -0.51 0.00 0.00 58.31 57.80 3mr8 n LYS 14 Cb 0.80 -1.27 -0.06 0.00 -0.51 0.00 0.00 35.03 33.99 3mr8 n LYS 14 CO 0.00 0.00 0.00 -1.64 -1.11 0.00 0.00 177.40 174.65 3mr8 s MET 15 N -2.00 2.59 -0.18 1.97 -1.94 -1.26 -5.10 119.30 113.38 3mr8 s MET 15 Ca 0.21 -1.24 -0.27 0.00 -1.71 0.00 0.00 55.69 52.68 3mr8 s MET 15 Cb 0.10 -2.35 -0.01 0.00 2.01 0.00 0.00 34.83 34.58 3mr8 s MET 15 CO 0.16 0.38 0.92 -0.65 -0.01 0.00 0.00 175.02 175.83 3mr8 s GLN 16 N -3.74 4.30 -1.39 2.03 -0.21 -1.26 -3.87 119.66 115.52 3mr8 s GLN 16 Ca 0.32 1.18 -0.03 0.00 0.02 0.00 0.00 55.36 56.85 3mr8 s GLN 16 Cb -0.07 -3.59 0.02 0.00 1.00 0.00 0.00 33.01 30.36 3mr8 s GLN 16 CO 0.22 -0.43 0.25 1.63 -2.12 0.00 0.00 175.29 174.84 3mr8 n LYS 17 N 5.57 -3.01 -3.61 2.91 5.02 -1.26 -4.93 118.16 118.84 3mr8 n LYS 17 Ca 0.07 0.74 -0.14 0.00 -2.02 0.00 0.00 58.31 56.97 3mr8 n LYS 17 Cb 0.48 -5.44 -0.06 0.00 -0.02 0.00 0.00 35.03 29.99 3mr8 n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 3mr8 s THR 18 N -2.91 0.04 -0.16 -0.18 2.01 -1.25 -2.09 115.64 111.09 3mr8 s THR 18 Ca 0.16 -0.31 -0.11 0.00 0.31 0.00 0.00 61.69 61.74 3mr8 s THR 18 Cb -0.08 -0.94 0.05 0.00 0.01 0.00 0.00 72.50 71.55 3mr8 s THR 18 CO 0.19 -0.17 0.41 0.68 -0.69 0.00 0.00 174.62 175.04 3mr8 s VAL 19 N -2.25 -0.02 0.27 3.82 -7.23 -0.66 -4.18 120.40 110.15 3mr8 s VAL 19 Ca -0.06 0.07 -0.29 0.00 -1.81 0.00 0.00 61.98 59.88 3mr8 s VAL 19 Cb -0.01 -0.59 -0.09 0.00 0.56 0.00 0.00 36.38 36.25 3mr8 s VAL 19 CO -0.00 0.03 0.97 -0.89 -0.31 0.00 0.00 175.10 174.89 3mr8 s THR 20 N 1.03 4.00 -0.08 5.32 2.01 -0.54 -0.89 115.64 126.48 3mr8 s THR 20 Ca -0.07 1.90 -0.01 0.00 0.31 0.00 0.00 61.69 63.82 3mr8 s THR 20 Cb -0.07 -4.16 0.03 0.00 0.01 0.00 0.00 72.50 68.31 3mr8 s THR 20 CO -0.09 0.37 -0.02 -0.69 -0.69 0.00 0.00 174.62 173.50 3mr8 s VAL 21 N -1.31 0.57 -0.01 3.82 1.01 0.46 -1.78 120.40 123.16 3mr8 s VAL 21 Ca 0.45 -0.01 -0.21 0.00 0.00 0.00 0.00 61.98 62.21 3mr8 s VAL 21 Cb -0.25 -0.68 -0.05 0.00 0.00 0.00 0.00 36.38 35.40 3mr8 s VAL 21 CO 0.31 0.29 0.62 -0.22 0.00 0.00 0.00 175.10 176.10 3mr8 s LEU 22 N 1.83 4.40 -0.07 3.92 2.96 0.14 -1.80 118.68 130.07 3mr8 s LEU 22 Ca 0.04 1.17 0.01 0.00 -0.22 0.00 0.00 54.13 55.13 3mr8 s LEU 22 Cb -0.12 -2.96 0.02 0.00 0.50 0.00 0.00 46.19 43.63 3mr8 s LEU 22 CO -0.06 0.07 -0.08 0.68 -1.32 0.00 0.00 176.35 175.64 3mr8 s VAL 23 N -0.04 0.90 -0.19 1.68 -7.23 -1.05 -1.65 120.40 112.82 3mr8 s VAL 23 Ca 0.32 -0.30 -0.09 0.00 -1.81 0.00 0.00 61.98 60.11 3mr8 s VAL 23 Cb -0.18 -0.88 -0.05 0.00 0.56 0.00 0.00 36.38 35.83 3mr8 s VAL 23 CO 0.17 0.32 0.10 -1.61 -0.31 0.00 0.00 175.10 173.78 3mr8 s GLU 24 N 1.10 4.11 0.09 4.82 2.02 -1.26 -3.09 118.70 126.49 3mr8 s GLU 24 Ca -0.07 -0.27 0.09 0.00 0.02 0.00 0.00 54.97 54.74 3mr8 s GLU 24 Cb -0.14 -3.34 -0.03 0.00 0.10 0.00 0.00 34.13 30.71 3mr8 s GLU 24 CO -0.01 0.29 -0.23 -0.98 0.02 0.00 0.00 175.26 174.36 3mr8 s ARG 25 N 0.35 1.30 0.06 1.61 1.70 -0.71 -5.02 118.95 118.24 3mr8 s ARG 25 Ca 0.06 -1.15 0.06 0.00 -0.47 0.00 0.00 55.73 54.23 3mr8 s ARG 25 Cb -0.11 -1.57 -0.03 0.00 -0.57 0.00 0.00 34.95 32.67 3mr8 s ARG 25 CO -0.01 0.38 -0.15 1.14 -1.08 0.00 0.00 175.30 175.57 3mr8 s GLN 26 N -1.72 0.93 -0.04 3.89 -2.07 -1.26 -2.28 119.66 117.11 3mr8 s GLN 26 Ca 0.09 -0.91 -0.29 0.00 -1.82 0.00 0.00 55.36 52.43 3mr8 s GLN 26 Cb -0.10 -0.98 0.10 0.00 -1.09 0.00 0.00 33.01 30.94 3mr8 s GLN 26 CO 0.04 0.23 0.85 -0.59 -1.32 0.00 0.00 175.29 174.49 3mr8 s PHE 27 N -1.07 -0.44 0.35 9.60 -0.12 -1.06 -5.00 117.98 120.23 3mr8 s PHE 27 Ca 0.01 0.53 -0.29 0.00 -0.05 0.00 0.00 56.93 57.13 3mr8 s PHE 27 Cb -0.09 0.49 -0.11 0.00 -0.63 0.00 0.00 43.02 42.68 3mr8 s PHE 27 CO 0.02 -0.53 1.43 -2.14 -0.05 0.00 0.00 175.22 173.95 3mr8 s PRO 28 N -2.21 4.20 0.32 1.99 0.02 -1.26 -2.32 135.00 135.74 3mr8 s PRO 28 Ca -0.01 2.44 -0.29 0.00 0.02 0.00 0.00 61.00 63.17 3mr8 s PRO 28 Cb -0.01 -3.01 -0.11 0.00 0.02 0.00 0.00 34.50 31.39 3mr8 s PRO 28 CO -0.03 -0.42 1.44 -1.58 -0.33 0.00 0.00 177.00 176.08 3mr8 s HIS 29 N -0.97 2.85 -2.00 6.54 2.46 0.72 -4.83 115.29 120.05 3mr8 s HIS 29 Ca 0.53 1.14 0.01 0.00 0.47 0.00 0.00 55.06 57.21 3mr8 s HIS 29 Cb -0.44 -3.88 0.08 0.00 -0.13 0.00 0.00 32.58 28.21 3mr8 s HIS 29 CO 0.58 -2.69 0.34 -0.35 -2.47 0.00 0.00 174.74 170.14 3mr8 n PRO 30 N 1.30 0.21 0.14 2.88 -0.04 -1.26 -1.74 135.00 136.49 3mr8 n PRO 30 Ca 0.03 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.49 3mr8 n PRO 30 Cb 0.40 -1.10 0.00 0.00 -0.04 0.00 0.00 33.50 32.76 3mr8 n PRO 30 CO 0.00 0.00 0.00 -0.11 -0.04 0.00 0.00 175.50 175.35 3mr8 n LEU 31 N -0.60 -1.56 -0.28 1.53 7.94 -1.26 -4.91 117.00 117.86 3mr8 n LEU 31 Ca 0.01 0.52 0.14 0.00 -1.11 0.00 0.00 56.01 55.57 3mr8 n LEU 31 Cb 0.00 1.60 0.68 0.00 0.53 0.00 0.00 43.42 46.24 3mr8 n LEU 31 CO 0.01 -0.34 0.95 -1.22 -1.11 0.00 0.00 177.39 175.68 3mr8 n TYR 32 N -3.23 0.01 -0.28 1.96 4.02 -1.25 -4.91 117.16 113.48 3mr8 n TYR 32 Ca 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 57.90 57.88 3mr8 n TYR 32 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.32 3mr8 n TYR 32 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 3mr8 n GLY 33 N 1.09 0.27 3.73 2.72 0.00 -0.71 -4.81 105.19 107.48 3mr8 n GLY 33 Ca 0.20 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.88 3mr8 n GLY 33 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 3mr8 s LYS 34 N -0.43 2.40 -0.94 1.61 2.20 -1.26 -3.60 119.74 119.73 3mr8 s LYS 34 Ca 0.00 1.81 -0.23 0.00 -0.36 0.00 0.00 55.97 57.18 3mr8 s LYS 34 Cb 0.00 -1.86 0.06 0.00 -1.51 0.00 0.00 37.83 34.52 3mr8 s LYS 34 CO 0.00 -1.65 1.35 0.08 -0.36 0.00 0.00 175.35 174.77 3mr8 s VAL 35 N -1.83 4.00 0.49 4.02 1.01 -1.26 -0.20 120.40 126.63 3mr8 s VAL 35 Ca 0.76 -0.61 -0.07 0.00 0.00 0.00 0.00 61.98 62.07 3mr8 s VAL 35 Cb -0.30 -4.98 -0.04 0.00 0.00 0.00 0.00 36.38 31.06 3mr8 s VAL 35 CO 0.42 -1.85 0.82 0.27 0.00 0.00 0.00 175.10 174.76 3mr8 s ILE 36 N 4.81 4.87 -0.20 2.22 -4.36 -0.98 -4.88 121.20 122.67 3mr8 s ILE 36 Ca 0.41 0.34 -0.02 0.00 -0.26 0.00 0.00 60.65 61.11 3mr8 s ILE 36 Cb -0.03 -3.85 0.06 0.00 1.25 0.00 0.00 42.46 39.89 3mr8 s ILE 36 CO -0.04 -0.86 0.03 -0.75 0.24 0.00 0.00 174.94 173.56 3mr8 s LYS 37 N -4.71 0.76 0.23 0.37 2.20 -1.26 -2.57 119.74 114.75 3mr8 s LYS 37 Ca 0.49 -0.51 0.00 0.00 -0.36 0.00 0.00 55.97 55.59 3mr8 s LYS 37 Cb -0.10 -2.16 0.00 0.00 -1.51 0.00 0.00 37.83 34.06 3mr8 s LYS 37 CO 0.45 -0.65 0.00 0.54 -0.36 0.00 0.00 175.35 175.33 3mr8 n ARG 38 N 5.00 1.44 -2.27 4.03 3.00 -0.96 -4.99 116.66 121.91 3mr8 n ARG 38 Ca -0.09 -1.67 -0.01 0.00 -0.01 0.00 0.00 57.85 56.07 3mr8 n ARG 38 Cb 0.47 0.44 0.01 0.00 0.00 0.00 0.00 32.46 33.37 3mr8 n ARG 38 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.63 176.50 3mr8 n SER 39 N -1.15 -0.58 -3.51 0.55 3.41 -1.26 -1.74 113.62 109.34 3mr8 n SER 39 Ca -0.09 -1.30 -0.09 0.00 -0.26 0.00 0.00 58.87 57.13 3mr8 n SER 39 Cb 0.29 0.95 -0.02 0.00 -0.26 0.00 0.00 64.21 65.17 3mr8 n SER 39 CO 0.00 0.00 0.00 -0.75 -0.16 0.00 0.00 175.04 174.13 3mr8 s LYS 40 N -2.02 0.82 -0.10 4.33 2.20 -1.18 -5.02 119.74 118.77 3mr8 s LYS 40 Ca 0.08 -0.27 -0.03 0.00 -0.36 0.00 0.00 55.97 55.39 3mr8 s LYS 40 Cb -0.01 0.38 -0.03 0.00 -1.51 0.00 0.00 37.83 36.65 3mr8 s LYS 40 CO 0.02 -0.35 0.02 0.15 -0.36 0.00 0.00 175.35 174.82 3mr8 s LYS 41 N -2.98 3.19 0.12 4.03 1.02 -1.26 -2.52 119.74 121.33 3mr8 s LYS 41 Ca 0.04 -0.38 0.08 0.00 0.02 0.00 0.00 55.97 55.73 3mr8 s LYS 41 Cb -0.01 -2.88 -0.04 0.00 -0.52 0.00 0.00 37.83 34.38 3mr8 s LYS 41 CO -0.08 0.63 -0.20 0.71 -0.92 0.00 0.00 175.35 175.48 3mr8 s TYR 42 N -0.67 1.82 -0.23 3.18 1.51 -0.74 -4.94 117.35 117.28 3mr8 s TYR 42 Ca 0.11 -0.43 -0.10 0.00 -1.01 0.00 0.00 57.07 55.64 3mr8 s TYR 42 Cb -0.12 -0.97 -0.05 0.00 -0.11 0.00 0.00 41.96 40.72 3mr8 s TYR 42 CO 0.02 0.25 0.14 -0.51 -1.11 0.00 0.00 175.55 174.34 3mr8 s LEU 43 N -2.13 4.04 0.04 -1.29 1.02 -1.26 -0.40 118.68 118.69 3mr8 s LEU 43 Ca 0.09 0.10 0.04 0.00 0.02 0.00 0.00 54.13 54.38 3mr8 s LEU 43 Cb -0.09 -2.07 -0.04 0.00 0.02 0.00 0.00 46.19 44.01 3mr8 s LEU 43 CO 0.05 0.08 -0.06 0.00 0.02 0.00 0.00 176.35 176.45 3mr8 s ALA 44 N 0.93 3.07 -0.16 4.21 0.00 -0.07 -3.82 121.76 125.92 3mr8 s ALA 44 Ca 0.07 -1.08 -0.26 0.00 0.00 0.00 0.00 51.96 50.69 3mr8 s ALA 44 Cb -0.13 -1.10 -0.01 0.00 0.00 0.00 0.00 23.12 21.87 3mr8 s ALA 44 CO 0.03 0.64 0.86 -1.58 0.00 0.00 0.00 175.76 175.71 3mr8 s HIS 45 N -1.11 3.43 -0.43 0.00 2.46 -0.24 -1.66 115.29 117.74 3mr8 s HIS 45 Ca 0.20 1.30 0.04 0.00 0.47 0.00 0.00 55.06 57.07 3mr8 s HIS 45 Cb -0.11 -3.04 0.18 0.00 -0.13 0.00 0.00 32.58 29.48 3mr8 s HIS 45 CO 0.11 -0.25 0.37 -3.47 -2.47 0.00 0.00 174.74 169.03 3mr8 n ASP 46 N 5.24 -0.23 0.22 9.88 4.64 -0.89 -3.08 116.55 132.34 3mr8 n ASP 46 Ca 0.05 -2.45 0.15 0.00 -1.38 0.00 0.00 54.79 51.16 3mr8 n ASP 46 Cb 0.49 -0.57 0.78 0.00 -1.04 0.00 0.00 41.12 40.77 3mr8 n ASP 46 CO 0.00 0.00 0.00 1.55 -0.82 0.00 0.00 177.20 177.93 3mr8 h PRO 47 N 5.46 0.00 0.00 -0.67 0.13 -1.95 -1.47 132.00 133.50 3mr8 h PRO 47 Ca 0.25 0.00 -0.14 0.00 -0.87 0.00 0.00 66.00 65.23 3mr8 h PRO 47 Cb 0.90 0.00 -0.03 0.00 0.13 0.00 0.00 31.00 32.00 3mr8 h PRO 47 CO 0.40 0.00 -1.62 0.39 -0.23 0.00 0.00 178.00 176.94 3mr8 n GLU 48 N -2.59 0.64 -1.42 0.86 1.02 -1.26 -4.92 120.64 112.98 3mr8 n GLU 48 Ca -0.01 0.09 -0.14 0.00 -0.02 0.00 0.00 57.16 57.08 3mr8 n GLU 48 Cb 0.10 -1.71 -0.06 0.00 -0.02 0.00 0.00 31.44 29.75 3mr8 n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 3mr8 n GLU 49 N -2.71 -1.34 0.23 3.49 1.02 -0.55 -4.86 120.64 115.91 3mr8 n GLU 49 Ca -0.11 0.99 0.10 0.00 -0.02 0.00 0.00 57.16 58.12 3mr8 n GLU 49 Cb 0.79 -5.26 0.51 0.00 -0.02 0.00 0.00 31.44 27.46 3mr8 n GLU 49 CO 0.00 0.00 0.00 1.57 1.18 0.00 0.00 177.13 179.88 3mr8 h LYS 50 N 0.03 0.00 -5.50 3.49 2.10 -1.93 -3.40 116.57 111.36 3mr8 h LYS 50 Ca -0.29 0.00 -0.63 0.00 -2.00 0.00 0.00 60.65 57.73 3mr8 h LYS 50 Cb 1.11 0.00 -0.14 0.00 -0.90 0.00 0.00 32.23 32.30 3mr8 h LYS 50 CO 0.43 0.22 0.72 0.71 -2.00 0.00 0.00 179.45 179.53 3mr8 s TYR 51 N -3.77 2.71 0.15 0.07 1.51 -1.26 -5.02 117.35 111.74 3mr8 s TYR 51 Ca -0.00 -0.68 -0.03 0.00 -1.01 0.00 0.00 57.07 55.35 3mr8 s TYR 51 Cb 0.11 -4.35 0.03 0.00 -0.11 0.00 0.00 41.96 37.64 3mr8 s TYR 51 CO 0.63 -1.68 0.19 0.36 -1.11 0.00 0.00 175.55 173.93 3mr8 n LYS 52 N 7.74 -0.40 -2.12 -0.62 0.00 -1.26 -4.96 118.16 116.54 3mr8 n LYS 52 Ca 0.05 -0.29 -0.38 0.00 -0.00 0.00 0.00 58.31 57.69 3mr8 n LYS 52 Cb 0.47 -0.21 0.00 0.00 -0.00 0.00 0.00 35.03 35.29 3mr8 n LYS 52 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 3mr8 s LEU 53 N 0.00 4.03 0.00 -5.58 2.96 -1.26 -3.40 118.68 115.43 3mr8 s LEU 53 Ca 0.11 2.48 0.00 0.00 -0.22 0.00 0.00 54.13 56.50 3mr8 s LEU 53 Cb -0.00 -4.16 0.00 0.00 0.50 0.00 0.00 46.19 42.52 3mr8 s LEU 53 CO 0.08 -1.03 0.00 0.61 -1.32 0.00 0.00 176.35 174.69 3mr8 n GLY 54 N 0.57 2.75 3.67 7.98 0.00 -1.22 -4.93 105.19 114.00 3mr8 n GLY 54 Ca 0.07 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.67 3mr8 n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 3mr8 s ASP 55 N -2.07 6.52 -0.09 1.61 1.11 -1.22 -4.31 116.67 118.22 3mr8 s ASP 55 Ca 0.00 2.54 -0.30 0.00 0.18 0.00 0.00 52.55 54.98 3mr8 s ASP 55 Cb 0.00 -2.54 -0.03 0.00 1.07 0.00 0.00 42.92 41.42 3mr8 s ASP 55 CO 0.00 -1.00 1.31 -0.69 1.18 0.00 0.00 175.17 175.97 3mr8 s VAL 56 N 4.02 4.08 0.11 -1.27 1.01 -0.60 -1.76 120.40 126.00 3mr8 s VAL 56 Ca 0.82 1.37 -0.03 0.00 0.00 0.00 0.00 61.98 64.14 3mr8 s VAL 56 Cb -0.40 -3.89 -0.03 0.00 0.00 0.00 0.00 36.38 32.06 3mr8 s VAL 56 CO 0.37 -0.06 0.09 0.68 0.00 0.00 0.00 175.10 176.18 3mr8 s VAL 57 N 2.96 0.13 0.05 2.92 -7.23 0.13 0.49 120.40 119.87 3mr8 s VAL 57 Ca 0.59 -1.70 -0.00 0.00 -1.81 0.00 0.00 61.98 59.05 3mr8 s VAL 57 Cb -0.26 -1.79 -0.04 0.00 0.56 0.00 0.00 36.38 34.85 3mr8 s VAL 57 CO 0.21 -0.59 0.21 -1.61 -0.31 0.00 0.00 175.10 173.00 3mr8 s GLU 58 N -3.98 3.44 0.15 4.82 2.02 -1.05 -0.02 118.70 124.08 3mr8 s GLU 58 Ca 0.16 -0.43 0.04 0.00 0.02 0.00 0.00 54.97 54.76 3mr8 s GLU 58 Cb 0.07 -3.04 -0.04 0.00 0.10 0.00 0.00 34.13 31.21 3mr8 s GLU 58 CO -0.03 0.61 -0.07 0.42 0.02 0.00 0.00 175.26 176.21 3mr8 s ILE 59 N -1.49 1.02 -0.00 -1.63 1.09 -0.23 -1.41 121.20 118.53 3mr8 s ILE 59 Ca 0.34 -2.03 -0.00 0.00 -1.10 0.00 0.00 60.65 57.86 3mr8 s ILE 59 Cb -0.13 -1.90 -0.00 0.00 -1.06 0.00 0.00 42.46 39.37 3mr8 s ILE 59 CO 0.27 -0.69 0.01 -0.51 -0.10 0.00 0.00 174.94 173.92 3mr8 s ILE 60 N -3.43 0.01 0.04 2.92 2.07 -0.96 -1.65 121.20 120.20 3mr8 s ILE 60 Ca 0.18 -0.06 -0.30 0.00 -1.41 0.00 0.00 60.65 59.05 3mr8 s ILE 60 Cb 0.04 -0.04 -0.09 0.00 0.13 0.00 0.00 42.46 42.50 3mr8 s ILE 60 CO 0.01 -0.04 1.90 -0.70 -1.91 0.00 0.00 174.94 174.20 3mr8 s GLU 61 N -0.10 4.15 0.32 3.50 2.12 -0.57 -2.85 118.70 125.26 3mr8 s GLU 61 Ca -0.01 2.54 0.04 0.00 0.36 0.00 0.00 54.97 57.90 3mr8 s GLU 61 Cb -0.01 -4.05 -0.02 0.00 0.26 0.00 0.00 34.13 30.31 3mr8 s GLU 61 CO -0.00 -0.92 0.32 -1.12 -0.54 0.00 0.00 175.26 173.00 3mr8 s SER 62 N 4.00 1.30 0.34 -1.70 0.01 -1.00 -4.71 113.70 111.95 3mr8 s SER 62 Ca 0.85 -1.64 -0.26 0.00 1.31 0.00 0.00 55.95 56.20 3mr8 s SER 62 Cb -0.42 0.57 -0.13 0.00 0.21 0.00 0.00 66.02 66.26 3mr8 s SER 62 CO 0.39 -1.11 0.99 -1.14 0.41 0.00 0.00 173.24 172.78 3mr8 n ARG 63 N -0.57 1.33 -1.63 12.44 0.63 -1.26 -4.54 116.66 123.06 3mr8 n ARG 63 Ca 0.05 0.47 -0.46 0.00 -0.92 0.00 0.00 57.85 56.99 3mr8 n ARG 63 Cb 0.62 -1.90 -0.04 0.00 0.45 0.00 0.00 32.46 31.59 3mr8 n ARG 63 CO 0.00 0.00 0.00 -2.30 -2.51 0.00 0.00 177.63 172.82 3mr8 n PRO 64 N 0.52 2.18 -0.09 -0.14 -0.02 -1.26 -4.50 135.00 131.70 3mr8 n PRO 64 Ca 0.09 0.74 -0.21 0.00 -2.02 0.00 0.00 63.50 62.11 3mr8 n PRO 64 Cb 0.35 -2.86 -0.12 0.00 -0.02 0.00 0.00 33.50 30.85 3mr8 n PRO 64 CO 0.00 0.00 0.00 0.82 1.98 0.00 0.00 175.50 178.30 3mr8 h ILE 65 N 6.10 0.97 -2.62 4.25 1.08 -1.59 -3.49 117.51 122.19 3mr8 h ILE 65 Ca -0.45 -2.22 -0.09 0.00 -0.39 0.00 0.00 64.86 61.71 3mr8 h ILE 65 Cb 1.26 2.37 -0.02 0.00 -3.07 0.00 0.00 36.82 37.35 3mr8 h ILE 65 CO 0.96 0.41 -0.07 -1.54 -0.69 0.00 0.00 178.15 177.21 3mr8 n SER 66 N -4.34 -0.29 0.11 1.72 3.41 -0.90 -5.04 113.62 108.30 3mr8 n SER 66 Ca -0.30 -1.53 -0.14 0.00 -0.26 0.00 0.00 58.87 56.64 3mr8 n SER 66 Cb 0.71 0.58 -0.08 0.00 -0.26 0.00 0.00 64.21 65.16 3mr8 n SER 66 CO 0.00 0.00 0.00 0.50 -0.16 0.00 0.00 175.04 175.38 3mr8 h LYS 67 N 0.00 -0.64 -2.36 4.33 3.64 -2.04 -3.20 116.57 116.29 3mr8 h LYS 67 Ca -0.07 0.04 -0.66 0.00 -1.27 0.00 0.00 60.65 58.70 3mr8 h LYS 67 Cb 0.32 0.15 -0.38 0.00 -0.41 0.00 0.00 32.23 31.90 3mr8 h LYS 67 CO 0.09 -0.43 -0.18 -2.13 -2.27 0.00 0.00 179.45 174.53 3mr8 n ARG 68 N -5.02 3.36 -3.07 1.90 0.63 -1.26 -4.91 116.66 108.28 3mr8 n ARG 68 Ca -0.08 -4.70 0.05 0.00 -0.92 0.00 0.00 57.85 52.20 3mr8 n ARG 68 Cb 0.36 -2.32 0.00 0.00 0.45 0.00 0.00 32.46 30.94 3mr8 n ARG 68 CO 0.00 0.00 0.00 0.21 -2.51 0.00 0.00 177.63 175.33 3mr8 s LYS 69 N -2.95 0.19 -0.32 -0.14 2.20 -1.21 -4.54 119.74 112.96 3mr8 s LYS 69 Ca 0.40 0.11 0.12 0.00 -0.36 0.00 0.00 55.97 56.24 3mr8 s LYS 69 Cb 0.16 0.06 0.46 0.00 -1.51 0.00 0.00 37.83 37.01 3mr8 s LYS 69 CO -0.03 -0.33 1.12 0.54 -0.36 0.00 0.00 175.35 176.30 3mr8 n ARG 70 N 4.80 2.81 -4.01 4.03 3.00 -1.26 -1.52 116.66 124.51 3mr8 n ARG 70 Ca 0.08 -3.97 -0.10 0.00 -0.01 0.00 0.00 57.85 53.86 3mr8 n ARG 70 Cb 0.59 -1.98 -0.08 0.00 0.00 0.00 0.00 32.46 30.99 3mr8 n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 3mr8 s PHE 71 N -3.58 0.53 0.05 -1.55 0.08 -1.25 -2.39 117.98 109.88 3mr8 s PHE 71 Ca 0.42 -0.90 -0.02 0.00 0.12 0.00 0.00 56.93 56.55 3mr8 s PHE 71 Cb 0.39 -0.17 -0.04 0.00 -0.57 0.00 0.00 43.02 42.64 3mr8 s PHE 71 CO -0.03 -0.68 -0.01 1.03 -0.10 0.00 0.00 175.22 175.43 3mr8 s ARG 72 N -3.99 0.63 0.58 0.44 0.52 -1.13 -1.08 118.95 114.91 3mr8 s ARG 72 Ca 0.20 -1.19 -0.14 0.00 -0.52 0.00 0.00 55.73 54.08 3mr8 s ARG 72 Cb 0.04 0.22 -0.05 0.00 0.52 0.00 0.00 34.95 35.68 3mr8 s ARG 72 CO 0.01 -0.12 1.02 0.08 0.02 0.00 0.00 175.30 176.30 3mr8 s VAL 73 N -3.89 4.47 0.05 3.52 1.01 -1.18 -2.25 120.40 122.14 3mr8 s VAL 73 Ca 0.07 1.00 -0.01 0.00 0.00 0.00 0.00 61.98 63.04 3mr8 s VAL 73 Cb 0.08 -3.71 -0.00 0.00 0.00 0.00 0.00 36.38 32.74 3mr8 s VAL 73 CO -0.10 -0.85 -0.02 -0.11 0.00 0.00 0.00 175.10 174.01 3mr8 n LEU 74 N -2.20 0.87 -3.60 3.92 -0.00 -0.50 -4.86 117.00 110.62 3mr8 n LEU 74 Ca 0.07 0.11 -0.07 0.00 -0.00 0.00 0.00 56.01 56.12 3mr8 n LEU 74 Cb 0.54 -0.27 -0.04 0.00 -0.00 0.00 0.00 43.42 43.64 3mr8 n LEU 74 CO 0.52 -0.51 0.92 0.00 -0.00 0.00 0.00 177.39 178.32 3mr8 s ARG 75 N -2.05 0.40 0.67 1.96 1.70 -1.26 -5.01 118.95 115.37 3mr8 s ARG 75 Ca -0.02 0.06 -0.14 0.00 -0.47 0.00 0.00 55.73 55.16 3mr8 s ARG 75 Cb 0.00 0.19 0.01 0.00 -0.57 0.00 0.00 34.95 34.58 3mr8 s ARG 75 CO 0.03 -0.13 1.10 -1.17 -1.08 0.00 0.00 175.30 174.05 3mr8 s LEU 76 N -1.21 3.33 0.00 -1.89 2.96 -1.26 -2.53 118.68 118.07 3mr8 s LEU 76 Ca 0.03 1.95 0.00 0.00 -0.22 0.00 0.00 54.13 55.89 3mr8 s LEU 76 Cb -0.01 -4.54 0.00 0.00 0.50 0.00 0.00 46.19 42.14 3mr8 s LEU 76 CO -0.03 -1.67 0.00 0.52 -1.32 0.00 0.00 176.35 173.86 3mr8 n VAL 77 N -2.60 0.00 -3.61 1.68 0.31 0.18 -4.92 118.33 109.38 3mr8 n VAL 77 Ca 0.10 0.00 -0.11 0.00 -0.01 0.00 0.00 64.34 64.32 3mr8 n VAL 77 Cb 0.52 -0.49 -0.06 0.00 -0.91 0.00 0.00 33.84 32.90 3mr8 n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 3mr8 s GLU 78 N -1.96 0.59 -0.00 5.55 -1.05 -1.20 -5.00 118.70 115.64 3mr8 s GLU 78 Ca 0.00 0.45 -0.00 0.00 -0.15 0.00 0.00 54.97 55.27 3mr8 s GLU 78 Cb 0.00 0.29 -0.00 0.00 -0.44 0.00 0.00 34.13 33.98 3mr8 s GLU 78 CO 0.00 -0.12 -0.00 1.03 0.95 0.00 0.00 175.26 177.12 3mr8 h SER 79 N 3.63 0.00 -1.71 0.83 0.87 -1.90 -1.59 113.55 113.68 3mr8 h SER 79 Ca -0.25 0.00 -0.49 0.00 -1.23 0.00 0.00 61.79 59.82 3mr8 h SER 79 Cb 1.17 0.00 0.01 0.00 -0.44 0.00 0.00 62.40 63.13 3mr8 h SER 79 CO 0.19 0.01 1.60 -0.83 -0.53 0.00 0.00 176.83 177.27 3mr8 s GLY 80 N -2.20 -0.21 -0.24 5.77 0.00 -1.26 -4.04 107.32 105.14 3mr8 s GLY 80 Ca -0.00 0.19 0.12 0.00 0.00 0.00 0.00 44.72 45.03 3mr8 s GLY 80 CO 0.00 4.06 1.35 0.54 0.00 0.00 0.00 173.10 179.05 3mr8 n ARG 81 N 8.95 1.05 0.20 2.90 5.12 -1.26 -4.95 116.66 128.67 3mr8 n ARG 81 Ca 0.35 -1.49 0.06 0.00 -1.93 0.00 0.00 57.85 54.84 3mr8 n ARG 81 Cb 0.53 0.17 0.41 0.00 -1.16 0.00 0.00 32.46 32.40 3mr8 n ARG 81 CO 0.00 0.00 0.00 0.52 -1.93 0.00 0.00 177.63 176.22 3mr8 h MET 82 N 0.98 0.00 -0.91 5.56 2.86 -1.84 -3.01 114.93 118.57 3mr8 h MET 82 Ca -0.43 0.00 0.06 0.00 -2.06 0.00 0.00 59.70 57.27 3mr8 h MET 82 Cb 1.35 0.00 -0.06 0.00 0.06 0.00 0.00 31.60 32.95 3mr8 h MET 82 CO -0.15 0.33 0.59 0.38 1.06 0.00 0.00 176.91 179.12 3mr8 h ASP 83 N 0.00 0.92 -0.26 1.22 2.03 -1.98 0.93 116.42 119.27 3mr8 h ASP 83 Ca -0.00 0.00 -0.17 0.00 -0.73 0.00 0.00 57.03 56.13 3mr8 h ASP 83 Cb 0.74 -0.19 -0.00 0.00 -0.83 0.00 0.00 39.33 39.04 3mr8 h ASP 83 CO 0.04 0.59 -0.48 -0.07 -1.03 0.00 0.00 179.24 178.30 3mr8 h LEU 84 N 1.04 0.92 -1.41 0.15 3.38 -1.94 -2.71 115.31 114.74 3mr8 h LEU 84 Ca 0.39 -0.46 0.04 0.00 0.09 0.00 0.00 57.88 57.94 3mr8 h LEU 84 Cb 0.17 -0.26 -0.04 0.00 0.09 0.00 0.00 40.66 40.63 3mr8 h LEU 84 CO -0.14 1.24 0.44 0.58 0.09 0.00 0.00 178.44 180.64 3mr8 h VAL 85 N 0.66 1.08 0.19 1.22 2.07 -1.21 -2.35 116.25 117.91 3mr8 h VAL 85 Ca 0.03 -0.26 0.01 0.00 0.82 0.00 0.00 66.70 67.30 3mr8 h VAL 85 Cb 1.07 0.24 -0.02 0.00 -1.52 0.00 0.00 31.29 31.06 3mr8 h VAL 85 CO 0.11 0.14 -0.22 -0.33 0.02 0.00 0.00 177.57 177.29 3mr8 h GLU 86 N 0.77 -0.43 -1.02 1.57 4.39 -0.56 0.16 114.58 119.46 3mr8 h GLU 86 Ca 0.27 0.03 0.26 0.00 0.34 0.00 0.00 59.36 60.25 3mr8 h GLU 86 Cb 0.10 0.10 -0.08 0.00 -0.10 0.00 0.00 28.75 28.77 3mr8 h GLU 86 CO -0.08 -0.29 0.67 0.87 -1.16 0.00 0.00 179.01 179.02 3mr8 h LYS 87 N -0.45 0.34 0.01 2.33 1.79 -1.25 0.63 116.57 119.98 3mr8 h LYS 87 Ca 0.01 -0.02 -0.05 0.00 -2.18 0.00 0.00 60.65 58.40 3mr8 h LYS 87 Cb 0.43 -0.08 0.00 0.00 -1.58 0.00 0.00 32.23 31.01 3mr8 h LYS 87 CO -0.07 0.23 -0.21 -0.92 -1.08 0.00 0.00 179.45 177.40 3mr8 h TYR 88 N 0.35 0.20 -0.24 -1.35 3.20 -1.27 -2.90 116.97 114.97 3mr8 h TYR 88 Ca 0.56 -0.11 -0.07 0.00 3.14 0.00 0.00 58.73 62.25 3mr8 h TYR 88 Cb 1.50 -0.02 -0.01 0.00 1.54 0.00 0.00 36.73 39.73 3mr8 h TYR 88 CO -0.00 0.94 -0.14 -0.07 -1.64 0.00 0.00 178.16 177.25 3mr8 h LEU 89 N -0.60 0.38 -0.44 2.82 3.38 0.84 -2.69 115.31 119.00 3mr8 h LEU 89 Ca -0.03 -0.10 -0.13 0.00 0.09 0.00 0.00 57.88 57.72 3mr8 h LEU 89 Cb 1.00 -0.10 -0.01 0.00 0.09 0.00 0.00 40.66 41.64 3mr8 h LEU 89 CO 0.04 0.56 -0.23 0.40 0.09 0.00 0.00 178.44 179.30 3mr8 h ILE 90 N 0.37 1.27 -0.41 1.22 1.08 0.08 -2.52 117.51 118.61 3mr8 h ILE 90 Ca 0.07 -1.39 0.00 0.00 -0.39 0.00 0.00 64.86 63.15 3mr8 h ILE 90 Cb 0.47 1.21 -0.02 0.00 -3.07 0.00 0.00 36.82 35.42 3mr8 h ILE 90 CO 0.03 0.47 0.26 -0.09 -0.69 0.00 0.00 178.15 178.13 3mr8 h ARG 91 N 0.78 0.54 -0.20 2.37 2.43 -1.26 -2.47 114.38 116.56 3mr8 h ARG 91 Ca 0.10 -0.04 -0.08 0.00 -0.81 0.00 0.00 59.98 59.15 3mr8 h ARG 91 Cb 0.81 -0.12 -0.00 0.00 -0.42 0.00 0.00 29.97 30.24 3mr8 h ARG 91 CO 0.07 0.37 -0.19 0.00 -1.51 0.00 0.00 179.97 178.71 3mr8 h ARG 92 N 0.55 0.49 -0.27 0.20 2.47 -1.27 -3.14 114.38 113.42 3mr8 h ARG 92 Ca 0.15 -0.25 0.03 0.00 -1.26 0.00 0.00 59.98 58.64 3mr8 h ARG 92 Cb -0.04 0.01 -0.01 0.00 -1.65 0.00 0.00 29.97 28.27 3mr8 h ARG 92 CO -0.03 0.83 0.18 1.96 0.56 0.00 0.00 179.97 183.47 3mr8 h GLN 93 N 0.17 0.24 0.00 0.04 4.20 -1.02 -1.78 115.11 116.96 3mr8 h GLN 93 Ca 0.03 -0.01 -0.14 0.00 0.06 0.00 0.00 58.65 58.59 3mr8 h GLN 93 Cb 0.73 -0.05 -0.02 0.00 0.30 0.00 0.00 27.48 28.44 3mr8 h GLN 93 CO 0.05 0.16 -0.67 -0.91 -0.67 0.00 0.00 178.83 176.79 3mr8 h ASN 94 N 0.25 0.00 -0.24 1.46 2.35 -1.46 -3.07 115.58 114.87 3mr8 h ASN 94 Ca 0.11 0.00 -0.01 0.00 -0.55 0.00 0.00 56.30 55.85 3mr8 h ASN 94 Cb 0.14 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.49 3mr8 h ASN 94 CO -0.02 0.67 0.13 1.88 -1.65 0.00 0.00 177.43 178.43 3mr8 h TYR 95 N 0.00 0.36 0.00 1.19 0.99 -1.28 -1.32 116.97 116.90 3mr8 h TYR 95 Ca -0.01 -0.00 -0.05 0.00 2.00 0.00 0.00 58.73 60.67 3mr8 h TYR 95 Cb 1.20 -0.12 -0.01 0.00 1.00 0.00 0.00 36.73 38.81 3mr8 h TYR 95 CO 0.00 0.27 -0.22 0.37 -0.00 0.00 0.00 178.16 178.57 3mr8 h GLN 96 N 0.37 0.00 -0.92 4.88 -0.00 -1.54 -3.04 115.11 114.86 3mr8 h GLN 96 Ca 0.10 0.00 -0.52 0.00 -0.00 0.00 0.00 58.65 58.23 3mr8 h GLN 96 Cb 0.04 0.00 -0.29 0.00 0.00 0.00 0.00 27.48 27.24 3mr8 h GLN 96 CO -0.01 0.22 0.59 -1.13 0.00 0.00 0.00 178.83 178.50 3mr8 n SER 97 N -3.78 4.45 0.00 -0.69 3.41 -0.50 -4.32 113.62 112.18 3mr8 n SER 97 Ca -0.02 -3.67 0.00 0.00 -0.26 0.00 0.00 58.87 54.92 3mr8 n SER 97 Cb 0.33 -0.84 0.00 0.00 -0.26 0.00 0.00 64.21 63.44 3mr8 n SER 97 CO 0.00 0.00 0.00 0.18 -0.16 0.00 0.00 175.04 175.06 3mr8 n LEU 98 N -1.09 1.31 0.00 1.04 4.77 -1.15 -5.07 117.00 116.81 3mr8 n LEU 98 Ca 0.57 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.55 3mr8 n LEU 98 Cb 1.38 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 42.47 3mr8 n LEU 98 CO 0.60 0.22 0.00 -1.54 -1.33 0.00 0.00 177.39 175.33 3mr8 n SER 99 N -2.08 0.00 0.00 -1.43 3.41 -1.26 -5.16 113.62 107.10 3mr8 n SER 99 Ca 0.00 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.61 3mr8 n SER 99 Cb 0.43 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 64.38 3mr8 n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17