#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2aff h THR 4 N 0.00 1.53 -2.91 0.52 2.02 -1.95 -3.46 112.91 108.66 2aff h THR 4 Ca 0.00 -1.81 -0.63 0.00 0.77 0.00 0.00 66.41 64.73 2aff h THR 4 Cb 0.00 2.66 -0.08 0.00 -1.74 0.00 0.00 68.15 68.99 2aff h THR 4 CO 0.00 0.49 -0.39 -0.13 0.37 0.00 0.00 175.52 175.86 2aff s ARG 5 N -3.31 3.78 0.02 6.66 0.52 -1.26 -0.80 118.95 124.55 2aff s ARG 5 Ca -0.16 0.03 0.01 0.00 -0.52 0.00 0.00 55.73 55.09 2aff s ARG 5 Cb 0.01 -3.26 -0.01 0.00 0.52 0.00 0.00 34.95 32.20 2aff s ARG 5 CO 0.73 0.61 -0.05 1.03 0.02 0.00 0.00 175.30 177.65 2aff s ARG 6 N -0.63 0.36 -0.03 3.54 0.52 -0.86 -1.83 118.95 120.02 2aff s ARG 6 Ca 0.17 -0.46 0.03 0.00 -0.52 0.00 0.00 55.73 54.95 2aff s ARG 6 Cb -0.13 -0.18 -0.03 0.00 0.52 0.00 0.00 34.95 35.13 2aff s ARG 6 CO 0.06 0.03 -0.12 -0.51 0.02 0.00 0.00 175.30 174.78 2aff s LEU 7 N -0.95 2.90 -0.15 2.53 2.01 -0.93 -2.09 118.68 122.00 2aff s LEU 7 Ca -0.07 -0.18 -0.01 0.00 0.01 0.00 0.00 54.13 53.88 2aff s LEU 7 Cb -0.06 -1.63 -0.01 0.00 0.01 0.00 0.00 46.19 44.49 2aff s LEU 7 CO -0.00 0.32 -0.12 -0.69 1.01 0.00 0.00 176.35 176.88 2aff s VAL 8 N -0.83 3.04 0.24 -1.59 1.01 -0.69 -0.61 120.40 120.97 2aff s VAL 8 Ca 0.13 -0.65 -0.30 0.00 0.00 0.00 0.00 61.98 61.17 2aff s VAL 8 Cb -0.11 -2.30 -0.09 0.00 0.00 0.00 0.00 36.38 33.88 2aff s VAL 8 CO 0.03 0.50 0.98 -0.89 0.00 0.00 0.00 175.10 175.72 2aff s THR 9 N 0.67 3.95 -0.10 3.92 2.01 -0.70 -1.66 115.64 123.72 2aff s THR 9 Ca -0.06 1.95 -0.01 0.00 0.31 0.00 0.00 61.69 63.87 2aff s THR 9 Cb -0.15 -4.24 -0.03 0.00 0.01 0.00 0.00 72.50 68.09 2aff s THR 9 CO 0.02 0.46 -0.04 -0.63 -0.69 0.00 0.00 174.62 173.74 2aff s ILE 10 N -1.10 3.90 0.42 1.82 1.01 -0.72 -1.45 121.20 125.08 2aff s ILE 10 Ca 0.42 -0.39 -0.05 0.00 0.00 0.00 0.00 60.65 60.63 2aff s ILE 10 Cb -0.27 -2.64 -0.04 0.00 0.01 0.00 0.00 42.46 39.51 2aff s ILE 10 CO 0.34 0.56 0.72 -0.54 0.00 0.00 0.00 174.94 176.02 2aff s LYS 11 N -0.42 3.58 0.51 2.79 1.02 0.12 -4.40 119.74 122.95 2aff s LYS 11 Ca 0.07 0.14 0.20 0.00 0.02 0.00 0.00 55.97 56.39 2aff s LYS 11 Cb -0.12 -2.46 1.28 0.00 -0.52 0.00 0.00 37.83 36.02 2aff s LYS 11 CO 0.02 -0.07 2.06 0.00 -0.92 0.00 0.00 175.35 176.44 2aff h ARG 12 N 0.66 0.07 -0.00 1.68 3.08 -1.88 0.29 114.38 118.28 2aff h ARG 12 Ca -0.47 -0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.57 2aff h ARG 12 Cb 1.20 -0.02 0.00 0.00 0.08 0.00 0.00 29.97 31.24 2aff h ARG 12 CO 0.62 0.04 -0.03 -1.13 -1.07 0.00 0.00 179.97 178.41 2aff n SER 13 N -4.46 0.07 -0.08 7.04 3.41 -1.26 -4.89 113.62 113.45 2aff n SER 13 Ca 0.05 -0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.65 2aff n SER 13 Cb 0.36 -0.30 0.00 0.00 -0.26 0.00 0.00 64.21 64.00 2aff n SER 13 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2aff n GLY 14 N 1.36 1.23 3.25 5.00 0.00 0.10 -5.09 105.19 111.04 2aff n GLY 14 Ca 0.12 -0.28 -0.32 0.00 0.00 0.00 0.00 46.02 45.54 2aff n GLY 14 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 2aff s VAL 15 N -2.16 2.12 0.24 1.61 1.01 -1.24 -4.84 120.40 117.14 2aff s VAL 15 Ca 0.00 -1.02 -0.30 0.00 0.00 0.00 0.00 61.98 60.66 2aff s VAL 15 Cb 0.00 -1.79 -0.09 0.00 0.00 0.00 0.00 36.38 34.50 2aff s VAL 15 CO 0.00 0.56 1.10 -1.81 0.00 0.00 0.00 175.10 174.95 2aff s ASP 16 N 0.08 7.27 0.00 3.32 1.01 -1.26 0.13 116.67 127.22 2aff s ASP 16 Ca -0.11 2.19 0.00 0.00 0.71 0.00 0.00 52.55 55.35 2aff s ASP 16 Cb -0.16 -2.62 0.00 0.00 1.01 0.00 0.00 42.92 41.16 2aff s ASP 16 CO 0.06 -0.17 0.00 0.61 0.21 0.00 0.00 175.17 175.88 2aff n GLY 17 N 1.56 3.19 3.79 0.21 0.00 -0.53 -4.93 105.19 108.48 2aff n GLY 17 Ca 0.01 -0.32 -0.35 0.00 0.00 0.00 0.00 46.02 45.36 2aff n GLY 17 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2aff s PRO 18 N 2.89 3.78 0.22 1.61 0.04 -1.26 -4.68 135.00 137.60 2aff s PRO 18 Ca 0.00 1.45 0.08 0.00 0.04 0.00 0.00 61.00 62.57 2aff s PRO 18 Cb 0.00 -2.17 -0.04 0.00 0.04 0.00 0.00 34.50 32.33 2aff s PRO 18 CO 0.00 -0.46 0.04 -3.38 0.04 0.00 0.00 177.00 173.23 2aff s HIS 19 N -1.86 2.85 -0.33 0.56 -3.43 -1.26 -1.72 115.29 110.09 2aff s HIS 19 Ca 0.66 -0.16 0.02 0.00 -0.80 0.00 0.00 55.06 54.79 2aff s HIS 19 Cb -0.19 -1.32 0.10 0.00 -1.43 0.00 0.00 32.58 29.74 2aff s HIS 19 CO 0.23 0.56 0.07 0.12 -2.00 0.00 0.00 174.74 173.72 2aff s PHE 20 N -2.01 2.96 0.18 0.38 5.36 0.22 -4.97 117.98 120.10 2aff s PHE 20 Ca 0.30 -2.52 -0.30 0.00 -0.96 0.00 0.00 56.93 53.45 2aff s PHE 20 Cb -0.08 -2.46 -0.08 0.00 -0.34 0.00 0.00 43.02 40.07 2aff s PHE 20 CO 0.20 -0.92 1.13 -1.25 -1.46 0.00 0.00 175.22 172.92 2aff s PRO 21 N 1.16 4.56 -1.18 10.12 0.04 -1.26 -2.19 135.00 146.26 2aff s PRO 21 Ca 0.11 1.76 -0.16 0.00 0.04 0.00 0.00 61.00 62.75 2aff s PRO 21 Cb -0.18 -3.27 0.14 0.00 0.04 0.00 0.00 34.50 31.23 2aff s PRO 21 CO -0.14 0.03 1.44 -0.51 0.04 0.00 0.00 177.00 177.85 2aff s LEU 22 N -0.31 4.79 0.00 -3.56 1.43 -0.76 -4.68 118.68 115.59 2aff s LEU 22 Ca 0.50 -2.71 0.27 0.00 -1.03 0.00 0.00 54.13 51.17 2aff s LEU 22 Cb -0.30 -2.44 0.85 0.00 0.03 0.00 0.00 46.19 44.33 2aff s LEU 22 CO 0.35 -0.89 1.65 -1.54 0.23 0.00 0.00 176.35 176.15 2aff n SER 23 N 6.37 0.40 -4.80 2.29 3.41 -1.26 -4.67 113.62 115.36 2aff n SER 23 Ca 0.37 -0.15 -0.33 0.00 -0.26 0.00 0.00 58.87 58.50 2aff n SER 23 Cb 0.45 -0.02 -0.07 0.00 -0.26 0.00 0.00 64.21 64.31 2aff n SER 23 CO 0.00 0.00 0.00 -0.76 -0.16 0.00 0.00 175.04 174.12 2aff s LEU 24 N -2.87 3.96 0.28 1.04 1.43 -1.26 -5.00 118.68 116.26 2aff s LEU 24 Ca 0.16 0.16 0.23 0.00 -1.03 0.00 0.00 54.13 53.65 2aff s LEU 24 Cb 0.18 -2.36 1.03 0.00 0.03 0.00 0.00 46.19 45.08 2aff s LEU 24 CO 0.60 0.26 1.71 -1.20 0.23 0.00 0.00 176.35 177.94 2aff n SER 25 N 1.04 0.67 -4.00 2.29 7.64 -1.26 -4.62 113.62 115.37 2aff n SER 25 Ca -0.12 0.69 -0.22 0.00 1.01 0.00 0.00 58.87 60.23 2aff n SER 25 Cb 0.52 -0.82 -0.16 0.00 -1.01 0.00 0.00 64.21 62.74 2aff n SER 25 CO 0.00 0.00 0.00 -0.89 -3.01 0.00 0.00 175.04 171.14 2aff s THR 26 N -3.38 0.90 -0.13 0.44 2.01 -1.26 -1.24 115.64 112.98 2aff s THR 26 Ca 0.03 -0.38 0.00 0.00 0.31 0.00 0.00 61.69 61.65 2aff s THR 26 Cb 0.09 -0.82 0.02 0.00 0.01 0.00 0.00 72.50 71.80 2aff s THR 26 CO 0.35 0.29 -0.11 0.00 -0.69 0.00 0.00 174.62 174.46 2aff s LEU 28 N 1.58 2.38 -0.14 0.00 2.96 -1.26 -0.37 118.68 123.83 2aff s LEU 28 Ca 0.05 -0.44 -0.04 0.00 -0.22 0.00 0.00 54.13 53.48 2aff s LEU 28 Cb -0.13 -1.50 -0.03 0.00 0.50 0.00 0.00 46.19 45.03 2aff s LEU 28 CO -0.09 0.18 -0.01 -0.36 -1.32 0.00 0.00 176.35 174.75 2aff s PHE 29 N 0.26 3.11 -0.14 5.38 0.40 0.20 0.05 117.98 127.23 2aff s PHE 29 Ca -0.13 -0.06 0.00 0.00 -0.60 0.00 0.00 56.93 56.14 2aff s PHE 29 Cb -0.16 -1.92 0.00 0.00 0.51 0.00 0.00 43.02 41.45 2aff s PHE 29 CO 0.07 0.17 0.00 0.41 0.70 0.00 0.00 175.22 176.57 2aff n GLY 30 N 3.05 -1.21 0.08 4.36 0.00 -0.59 -2.31 105.19 108.58 2aff n GLY 30 Ca -0.18 -0.88 0.04 0.00 0.00 0.00 0.00 46.02 45.00 2aff n GLY 30 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19 2aff n ARG 31 N -0.01 0.63 -1.38 1.61 0.63 0.18 -2.21 116.66 116.11 2aff n ARG 31 Ca 0.00 0.07 -0.30 0.00 -0.92 0.00 0.00 57.85 56.69 2aff n ARG 31 Cb 0.00 -1.71 0.11 0.00 0.45 0.00 0.00 32.46 31.31 2aff n ARG 31 CO 0.00 0.00 0.00 0.20 -2.51 0.00 0.00 177.63 175.32 2aff s GLY 32 N -4.70 1.63 0.11 5.14 0.00 -1.25 -4.78 107.32 103.46 2aff s GLY 32 Ca -0.04 -0.07 -0.15 0.00 0.00 0.00 0.00 44.72 44.46 2aff s GLY 32 CO 0.83 0.36 1.48 1.19 0.00 0.00 0.00 173.10 176.97 2aff h ILE 33 N -1.26 1.29 0.00 0.90 6.09 -1.92 -2.88 117.51 119.73 2aff h ILE 33 Ca -0.47 -1.24 0.00 0.00 -1.37 0.00 0.00 64.86 61.77 2aff h ILE 33 Cb 1.27 1.39 0.00 0.00 0.47 0.00 0.00 36.82 39.95 2aff h ILE 33 CO 0.56 0.40 0.29 -0.08 -3.07 0.00 0.00 178.15 176.25 2aff h GLU 34 N 0.46 0.00 -6.53 2.19 4.57 -1.94 -3.41 114.58 109.91 2aff h GLU 34 Ca 0.08 0.00 -0.53 0.00 -1.18 0.00 0.00 59.36 57.73 2aff h GLU 34 Cb 0.67 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.29 2aff h GLU 34 CO 0.05 0.00 0.80 0.00 -1.18 0.00 0.00 179.01 178.67 2aff h ASP 36 N 7.06 0.44 -3.33 0.00 3.32 -0.62 -3.37 116.42 119.90 2aff h ASP 36 Ca -0.42 -0.04 -0.67 0.00 0.02 0.00 0.00 57.03 55.92 2aff h ASP 36 Cb 1.20 -0.11 -0.36 0.00 0.22 0.00 0.00 39.33 40.29 2aff h ASP 36 CO 0.89 0.40 -0.84 -0.63 -1.72 0.00 0.00 179.24 177.34 2aff s ILE 37 N -5.25 2.09 -0.13 0.35 -1.09 0.03 -4.96 121.20 112.23 2aff s ILE 37 Ca -0.08 -1.17 -0.04 0.00 -2.23 0.00 0.00 60.65 57.13 2aff s ILE 37 Cb 0.17 -1.99 -0.04 0.00 -1.58 0.00 0.00 42.46 39.02 2aff s ILE 37 CO 0.74 0.34 0.03 -0.13 -1.23 0.00 0.00 174.94 174.69 2aff s ARG 38 N 1.23 3.48 -0.10 2.79 0.52 -1.26 -1.54 118.95 124.07 2aff s ARG 38 Ca 0.00 -0.38 0.04 0.00 -0.52 0.00 0.00 55.73 54.87 2aff s ARG 38 Cb -0.15 -2.99 0.00 0.00 0.52 0.00 0.00 34.95 32.33 2aff s ARG 38 CO -0.10 0.49 -0.22 0.42 0.02 0.00 0.00 175.30 175.90 2aff s ILE 39 N -0.26 1.94 -0.23 1.52 1.01 -0.94 -4.99 121.20 119.25 2aff s ILE 39 Ca 0.07 -0.94 0.00 0.00 0.00 0.00 0.00 60.65 59.78 2aff s ILE 39 Cb -0.12 -1.69 0.00 0.00 0.01 0.00 0.00 42.46 40.66 2aff s ILE 39 CO 0.02 0.53 0.76 0.00 0.00 0.00 0.00 174.94 176.25 2aff n GLN 40 N 3.65 0.86 -3.82 2.79 6.02 -1.26 -4.57 117.38 121.06 2aff n GLN 40 Ca -0.20 0.00 -0.37 0.00 -0.01 0.00 0.00 57.00 56.42 2aff n GLN 40 Cb 0.53 -1.15 -0.06 0.00 1.02 0.00 0.00 30.24 30.57 2aff n GLN 40 CO 0.00 0.00 0.00 -0.51 -1.01 0.00 0.00 177.06 175.54 2aff s LEU 41 N 0.00 4.39 0.23 1.08 1.43 -1.26 -4.99 118.68 119.56 2aff s LEU 41 Ca 0.00 0.52 0.25 0.00 -1.03 0.00 0.00 54.13 53.87 2aff s LEU 41 Cb 0.00 -2.14 0.89 0.00 0.03 0.00 0.00 46.19 44.97 2aff s LEU 41 CO 0.00 0.38 1.75 -0.81 0.23 0.00 0.00 176.35 177.90 2aff n PRO 42 N 2.09 0.23 -0.17 1.29 -0.04 -1.26 -2.60 135.00 134.54 2aff n PRO 42 Ca -0.19 0.31 0.08 0.00 -0.04 0.00 0.00 63.50 63.66 2aff n PRO 42 Cb 0.54 -1.84 0.25 0.00 -0.04 0.00 0.00 33.50 32.41 2aff n PRO 42 CO 0.00 0.00 0.00 1.33 -0.04 0.00 0.00 175.50 176.79 2aff n VAL 43 N -2.25 0.44 -3.79 0.52 0.24 -1.26 -4.84 118.33 107.38 2aff n VAL 43 Ca 0.04 -0.50 -0.35 0.00 -2.04 0.00 0.00 64.34 61.49 2aff n VAL 43 Cb 0.34 0.35 -0.08 0.00 -1.47 0.00 0.00 33.84 32.98 2aff n VAL 43 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 2aff s VAL 44 N -1.56 5.37 0.93 3.34 1.01 -1.07 -4.82 120.40 123.60 2aff s VAL 44 Ca 0.30 0.17 -0.13 0.00 0.00 0.00 0.00 61.98 62.33 2aff s VAL 44 Cb 0.16 -3.43 0.15 0.00 0.00 0.00 0.00 36.38 33.27 2aff s VAL 44 CO 0.22 0.48 1.13 -0.44 0.00 0.00 0.00 175.10 176.49 2aff s SER 45 N 0.07 3.28 0.23 3.32 0.01 -1.26 -4.39 113.70 114.96 2aff s SER 45 Ca 0.09 0.97 -0.05 0.00 1.31 0.00 0.00 55.95 58.27 2aff s SER 45 Cb -0.11 -1.55 0.23 0.00 0.21 0.00 0.00 66.02 64.80 2aff s SER 45 CO -0.01 -2.70 1.74 0.11 0.41 0.00 0.00 173.24 172.80 2aff h LYS 46 N -1.60 0.97 0.00 12.44 1.57 -1.93 0.53 116.57 128.57 2aff h LYS 46 Ca -0.51 -0.25 0.00 0.00 -1.87 0.00 0.00 60.65 58.02 2aff h LYS 46 Cb 1.33 -0.12 0.00 0.00 0.08 0.00 0.00 32.23 33.52 2aff h LYS 46 CO 0.60 0.90 -1.18 1.04 -0.57 0.00 0.00 179.45 180.24 2aff n GLN 47 N -4.23 0.57 0.00 3.15 6.02 -1.26 -3.76 117.38 117.87 2aff n GLN 47 Ca 0.04 -0.05 0.00 0.00 -0.01 0.00 0.00 57.00 56.98 2aff n GLN 47 Cb 0.28 -1.11 0.00 0.00 1.02 0.00 0.00 30.24 30.43 2aff n GLN 47 CO 0.00 0.00 0.00 1.58 -1.01 0.00 0.00 177.06 177.63 2aff n HIS 48 N -1.65 0.00 -4.48 1.08 -0.00 -1.05 -3.90 115.22 105.22 2aff n HIS 48 Ca -0.01 0.00 -0.22 0.00 0.46 0.00 0.00 57.72 57.95 2aff n HIS 48 Cb 0.14 0.00 -0.16 0.00 -0.12 0.00 0.00 29.99 29.86 2aff n HIS 48 CO 0.00 0.00 0.00 0.00 0.46 0.00 0.00 176.34 176.80 2aff s LYS 50 N 0.32 2.05 -0.09 0.00 2.20 -0.65 0.60 119.74 124.17 2aff s LYS 50 Ca -0.06 -0.62 0.03 0.00 -0.36 0.00 0.00 55.97 54.96 2aff s LYS 50 Cb -0.11 -1.69 -0.01 0.00 -1.51 0.00 0.00 37.83 34.51 2aff s LYS 50 CO 0.01 0.17 -0.18 0.42 -0.36 0.00 0.00 175.35 175.41 2aff s ILE 51 N 0.29 2.66 -0.18 5.43 1.01 0.50 0.52 121.20 131.42 2aff s ILE 51 Ca -0.10 -0.83 -0.02 0.00 0.00 0.00 0.00 60.65 59.70 2aff s ILE 51 Cb -0.14 -2.05 -0.01 0.00 0.01 0.00 0.00 42.46 40.27 2aff s ILE 51 CO 0.04 0.56 -0.10 -1.61 0.00 0.00 0.00 174.94 173.83 2aff s GLU 52 N -0.04 3.33 -0.35 2.79 2.02 0.13 -2.18 118.70 124.40 2aff s GLU 52 Ca -0.05 -0.68 -0.09 0.00 0.02 0.00 0.00 54.97 54.17 2aff s GLU 52 Cb -0.14 -2.81 0.02 0.00 0.10 0.00 0.00 34.13 31.30 2aff s GLU 52 CO 0.04 -0.04 0.16 0.42 0.02 0.00 0.00 175.26 175.86 2aff s ILE 53 N 1.02 4.35 -0.01 -1.63 1.01 -0.37 -1.07 121.20 124.51 2aff s ILE 53 Ca -0.01 -0.82 0.05 0.00 0.00 0.00 0.00 60.65 59.87 2aff s ILE 53 Cb -0.15 -3.38 -0.03 0.00 0.01 0.00 0.00 42.46 38.91 2aff s ILE 53 CO -0.01 -0.14 -0.13 -1.00 0.00 0.00 0.00 174.94 173.66 2aff s HIS 54 N 1.53 2.71 0.57 3.97 3.76 -0.28 -4.88 115.29 122.69 2aff s HIS 54 Ca 0.02 -0.15 0.42 0.00 -0.15 0.00 0.00 55.06 55.20 2aff s HIS 54 Cb -0.19 -1.57 1.48 0.00 1.11 0.00 0.00 32.58 33.41 2aff s HIS 54 CO 0.05 0.26 1.51 0.93 -0.85 0.00 0.00 174.74 176.64 2aff h GLU 55 N 4.85 0.00 0.12 1.40 5.08 -2.01 0.24 114.58 124.25 2aff h GLU 55 Ca -0.47 0.00 -0.01 0.00 -1.00 0.00 0.00 59.36 57.88 2aff h GLU 55 Cb 1.16 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.41 2aff h GLU 55 CO 0.50 0.00 -0.06 1.96 -1.00 0.00 0.00 179.01 180.42 2aff h GLN 56 N 0.00 -0.16 0.00 2.33 4.20 -2.00 -3.49 115.11 115.99 2aff h GLN 56 Ca 0.78 0.01 0.00 0.00 0.06 0.00 0.00 58.65 59.50 2aff h GLN 56 Cb 3.42 0.04 0.00 0.00 0.30 0.00 0.00 27.48 31.24 2aff h GLN 56 CO -0.01 -0.10 0.00 -1.91 -0.67 0.00 0.00 178.83 176.14 2aff n GLU 57 N -2.51 0.00 -4.15 1.46 4.07 0.85 -5.15 120.64 115.21 2aff n GLU 57 Ca -0.02 0.00 -0.35 0.00 -0.06 0.00 0.00 57.16 56.73 2aff n GLU 57 Cb 0.06 0.00 -0.13 0.00 -0.06 0.00 0.00 31.44 31.31 2aff n GLU 57 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 2aff s ALA 58 N -1.14 2.92 -0.12 4.31 0.00 -1.26 -1.12 121.76 125.35 2aff s ALA 58 Ca 0.00 -1.00 0.01 0.00 0.00 0.00 0.00 51.96 50.97 2aff s ALA 58 Cb 0.00 -1.66 -0.01 0.00 0.00 0.00 0.00 23.12 21.45 2aff s ALA 58 CO 0.00 -0.13 -0.16 0.42 0.00 0.00 0.00 175.76 175.89 2aff s ILE 59 N 0.97 2.76 -0.20 0.00 1.01 -0.24 0.34 121.20 125.84 2aff s ILE 59 Ca 0.00 -0.77 -0.12 0.00 0.00 0.00 0.00 60.65 59.76 2aff s ILE 59 Cb -0.15 -2.13 -0.05 0.00 0.01 0.00 0.00 42.46 40.15 2aff s ILE 59 CO 0.01 0.54 0.23 -0.22 0.00 0.00 0.00 174.94 175.50 2aff s LEU 60 N 0.31 4.19 -0.06 2.97 2.96 -0.38 -0.69 118.68 127.98 2aff s LEU 60 Ca -0.13 0.33 0.04 0.00 -0.22 0.00 0.00 54.13 54.14 2aff s LEU 60 Cb -0.16 -2.24 -0.02 0.00 0.50 0.00 0.00 46.19 44.26 2aff s LEU 60 CO 0.07 0.09 -0.16 -1.00 -1.32 0.00 0.00 176.35 174.02 2aff s HIS 61 N 0.72 2.67 -0.46 5.38 3.76 0.18 -1.63 115.29 125.92 2aff s HIS 61 Ca 0.12 -0.28 -0.16 0.00 -0.15 0.00 0.00 55.06 54.59 2aff s HIS 61 Cb -0.13 -1.65 0.05 0.00 1.11 0.00 0.00 32.58 31.97 2aff s HIS 61 CO 0.03 0.09 0.42 1.21 -0.85 0.00 0.00 174.74 175.63 2aff s ASN 62 N -0.53 6.16 0.00 1.40 3.84 -1.26 -1.64 114.94 122.90 2aff s ASN 62 Ca 0.07 -1.09 0.19 0.00 0.21 0.00 0.00 52.86 52.24 2aff s ASN 62 Cb -0.12 -2.20 -0.18 0.00 -0.55 0.00 0.00 41.25 38.20 2aff s ASN 62 CO 0.01 -0.64 0.81 0.49 -2.79 0.00 0.00 177.10 174.99 2aff n PHE 63 N 5.40 0.00 -2.32 0.43 3.01 -0.66 -4.86 117.46 118.46 2aff n PHE 63 Ca -0.11 0.00 -0.40 0.00 1.01 0.00 0.00 57.45 57.96 2aff n PHE 63 Cb 0.45 0.00 -0.03 0.00 -0.01 0.00 0.00 39.48 39.89 2aff n PHE 63 CO 0.00 0.00 0.00 0.45 1.01 0.00 0.00 176.76 178.22 2aff s SER 64 N -2.72 5.76 0.03 4.37 0.15 -0.08 -4.61 113.70 116.61 2aff s SER 64 Ca 0.08 -0.08 0.05 0.00 0.70 0.00 0.00 55.95 56.70 2aff s SER 64 Cb 0.14 -2.55 -0.24 0.00 -1.71 0.00 0.00 66.02 61.67 2aff s SER 64 CO 0.74 -2.08 0.96 0.77 1.20 0.00 0.00 173.24 174.84 2aff h SER 65 N 12.24 0.14 0.12 5.45 4.64 -1.90 -2.97 113.55 131.28 2aff h SER 65 Ca -0.27 -0.20 -0.01 0.00 -0.47 0.00 0.00 61.79 60.85 2aff h SER 65 Cb 1.10 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 63.15 2aff h SER 65 CO 1.25 1.16 -0.06 0.74 -0.87 0.00 0.00 176.83 179.06 2aff h THR 66 N 0.02 1.00 -2.76 2.95 2.02 -1.98 -3.40 112.91 110.77 2aff h THR 66 Ca -0.17 -0.48 -0.56 0.00 0.77 0.00 0.00 66.41 65.98 2aff h THR 66 Cb 1.92 1.31 -0.40 0.00 -1.74 0.00 0.00 68.15 69.25 2aff h THR 66 CO 0.13 0.12 -0.80 0.20 0.37 0.00 0.00 175.52 175.53 2aff s ASN 67 N -5.26 3.38 0.52 4.18 0.01 -1.26 -5.14 114.94 111.38 2aff s ASN 67 Ca -0.15 -1.70 -0.21 0.00 -0.71 0.00 0.00 52.86 50.09 2aff s ASN 67 Cb 0.04 -0.44 -0.07 0.00 0.41 0.00 0.00 41.25 41.18 2aff s ASN 67 CO 0.64 -0.38 1.05 -2.65 -1.51 0.00 0.00 177.10 174.24 2aff n PRO 68 N 4.71 1.23 -2.53 -0.60 -0.02 -1.12 -4.73 135.00 131.93 2aff n PRO 68 Ca 0.01 0.46 -0.37 0.00 -2.02 0.00 0.00 63.50 61.58 2aff n PRO 68 Cb 0.40 -2.19 -0.04 0.00 -0.02 0.00 0.00 33.50 31.65 2aff n PRO 68 CO 0.00 0.00 0.00 0.99 1.98 0.00 0.00 175.50 178.47 2aff s THR 69 N -1.39 3.68 -0.02 3.45 2.01 -1.26 -4.88 115.64 117.23 2aff s THR 69 Ca 0.70 1.34 0.01 0.00 0.31 0.00 0.00 61.69 64.05 2aff s THR 69 Cb -0.47 -3.72 -0.03 0.00 0.01 0.00 0.00 72.50 68.29 2aff s THR 69 CO 0.52 0.06 -0.01 -1.10 -0.69 0.00 0.00 174.62 173.39 2aff s GLN 70 N -2.35 2.80 -0.03 4.92 -0.21 -0.25 -1.45 119.66 123.10 2aff s GLN 70 Ca 0.56 -0.57 0.03 0.00 0.02 0.00 0.00 55.36 55.39 2aff s GLN 70 Cb -0.23 -2.67 0.00 0.00 1.00 0.00 0.00 33.01 31.10 2aff s GLN 70 CO 0.29 0.64 -0.09 0.54 -2.12 0.00 0.00 175.29 174.55 2aff s VAL 71 N -1.02 0.81 -1.09 1.09 0.11 0.44 0.25 120.40 121.00 2aff s VAL 71 Ca 0.18 -0.38 -0.05 0.00 -2.93 0.00 0.00 61.98 58.79 2aff s VAL 71 Cb -0.11 -0.72 0.04 0.00 -1.53 0.00 0.00 36.38 34.06 2aff s VAL 71 CO 0.08 0.25 0.28 0.59 -3.33 0.00 0.00 175.10 172.96 2aff n ASN 72 N 3.27 -3.48 -1.08 3.54 3.02 -0.40 0.17 115.26 120.30 2aff n ASN 72 Ca -0.18 -0.11 -0.10 0.00 -0.03 0.00 0.00 54.58 54.16 2aff n ASN 72 Cb 0.54 -2.93 -0.01 0.00 -0.61 0.00 0.00 39.78 36.78 2aff n ASN 72 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 2aff n GLY 73 N -0.98 0.07 2.86 7.41 0.00 -1.26 -5.03 105.19 108.27 2aff n GLY 73 Ca -0.06 -0.49 -0.14 0.00 0.00 0.00 0.00 46.02 45.33 2aff n GLY 73 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2aff s SER 74 N -2.59 0.23 0.38 1.61 0.01 0.45 -5.11 113.70 108.69 2aff s SER 74 Ca 0.00 -0.02 -0.27 0.00 1.31 0.00 0.00 55.95 56.97 2aff s SER 74 Cb 0.00 -0.08 -0.09 0.00 0.21 0.00 0.00 66.02 66.06 2aff s SER 74 CO 0.00 -0.03 1.30 0.54 0.41 0.00 0.00 173.24 175.46 2aff s VAL 75 N 0.38 2.67 -0.73 3.43 0.11 -1.26 0.17 120.40 125.17 2aff s VAL 75 Ca -0.03 0.63 0.04 0.00 -2.93 0.00 0.00 61.98 59.68 2aff s VAL 75 Cb -0.06 -3.38 0.18 0.00 -1.53 0.00 0.00 36.38 31.60 2aff s VAL 75 CO -0.01 0.11 0.57 2.30 -3.33 0.00 0.00 175.10 174.74 2aff n ILE 76 N 0.37 1.92 0.28 7.04 -5.35 -0.53 -4.84 119.36 118.25 2aff n ILE 76 Ca 0.02 -4.95 0.15 0.00 -0.27 0.00 0.00 62.75 57.70 2aff n ILE 76 Cb 0.43 -2.20 0.84 0.00 -1.74 0.00 0.00 39.64 36.96 2aff n ILE 76 CO 0.00 0.00 0.00 0.44 -1.76 0.00 0.00 176.55 175.23 2aff h ASP 77 N 5.33 0.00 -2.41 7.28 3.32 -1.94 -3.42 116.42 124.58 2aff h ASP 77 Ca 0.16 0.00 -0.60 0.00 0.02 0.00 0.00 57.03 56.61 2aff h ASP 77 Cb 0.75 0.00 -0.13 0.00 0.22 0.00 0.00 39.33 40.17 2aff h ASP 77 CO 0.75 0.07 -0.72 -1.61 -1.72 0.00 0.00 179.24 176.01 2aff s GLU 78 N -4.27 1.93 0.56 3.56 2.02 -1.26 -4.85 118.70 116.39 2aff s GLU 78 Ca -0.03 -1.56 -0.20 0.00 0.02 0.00 0.00 54.97 53.20 2aff s GLU 78 Cb 0.13 -1.96 -0.04 0.00 0.10 0.00 0.00 34.13 32.35 2aff s GLU 78 CO 0.55 0.36 1.23 -1.25 0.02 0.00 0.00 175.26 176.18 2aff s PRO 79 N -3.40 3.14 -0.00 0.39 0.04 -1.26 -4.76 135.00 129.15 2aff s PRO 79 Ca 0.29 1.91 0.01 0.00 0.04 0.00 0.00 61.00 63.24 2aff s PRO 79 Cb -0.06 -2.08 0.00 0.00 0.04 0.00 0.00 34.50 32.40 2aff s PRO 79 CO 0.16 -1.10 -0.02 0.08 0.04 0.00 0.00 177.00 176.17 2aff s VAL 80 N -1.52 0.16 0.15 -0.36 1.01 -0.65 -4.99 120.40 114.21 2aff s VAL 80 Ca 0.74 -0.07 -0.31 0.00 0.00 0.00 0.00 61.98 62.35 2aff s VAL 80 Cb -0.32 -0.15 -0.08 0.00 0.00 0.00 0.00 36.38 35.82 2aff s VAL 80 CO 0.36 0.05 1.35 -0.13 0.00 0.00 0.00 175.10 176.74 2aff s ARG 81 N 0.06 4.35 0.21 2.72 0.52 -1.26 -1.25 118.95 124.30 2aff s ARG 81 Ca -0.00 2.06 -0.30 0.00 -0.52 0.00 0.00 55.73 56.97 2aff s ARG 81 Cb -0.02 -3.22 -0.08 0.00 0.52 0.00 0.00 34.95 32.15 2aff s ARG 81 CO -0.00 -0.35 0.98 -0.51 0.02 0.00 0.00 175.30 175.44 2aff s LEU 82 N 0.51 4.59 0.06 2.53 1.43 0.15 -4.90 118.68 123.06 2aff s LEU 82 Ca 0.61 1.97 0.04 0.00 -1.03 0.00 0.00 54.13 55.72 2aff s LEU 82 Cb -0.37 -3.61 -0.03 0.00 0.03 0.00 0.00 46.19 42.22 2aff s LEU 82 CO 0.34 0.03 -0.12 -0.75 0.23 0.00 0.00 176.35 176.08 2aff s LYS 83 N -0.87 0.73 -0.03 1.70 2.20 -1.26 -4.54 119.74 117.67 2aff s LYS 83 Ca 0.44 -0.90 -0.31 0.00 -0.36 0.00 0.00 55.97 54.83 2aff s LYS 83 Cb -0.26 -0.66 -0.10 0.00 -1.51 0.00 0.00 37.83 35.30 2aff s LYS 83 CO 0.33 0.14 1.97 1.58 -0.36 0.00 0.00 175.35 179.01 2aff n HIS 84 N 1.32 2.40 0.00 4.03 -0.00 -1.26 -0.75 115.22 120.95 2aff n HIS 84 Ca -0.22 -0.23 0.00 0.00 -0.00 0.00 0.00 57.72 57.27 2aff n HIS 84 Cb 0.54 -2.75 0.00 0.00 -0.00 0.00 0.00 29.99 27.78 2aff n HIS 84 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 2aff n GLY 85 N 4.63 2.30 3.73 1.57 0.00 -0.86 -4.98 105.19 111.58 2aff n GLY 85 Ca 0.22 0.00 -0.42 0.00 0.00 0.00 0.00 46.02 45.82 2aff n GLY 85 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2aff s ASP 86 N -1.21 6.78 -0.13 1.61 -1.08 0.07 -4.81 116.67 117.90 2aff s ASP 86 Ca 0.00 2.45 -0.02 0.00 -0.52 0.00 0.00 52.55 54.46 2aff s ASP 86 Cb 0.00 -2.60 -0.02 0.00 -1.46 0.00 0.00 42.92 38.83 2aff s ASP 86 CO 0.00 -0.65 -0.07 -0.69 0.52 0.00 0.00 175.17 174.28 2aff s VAL 87 N 0.64 3.64 -0.14 1.11 1.01 -1.26 -1.87 120.40 123.52 2aff s VAL 87 Ca 0.62 -0.46 -0.14 0.00 0.00 0.00 0.00 61.98 62.00 2aff s VAL 87 Cb -0.39 -2.56 -0.05 0.00 0.00 0.00 0.00 36.38 33.39 2aff s VAL 87 CO 0.35 0.52 0.31 -0.63 0.00 0.00 0.00 175.10 175.65 2aff s ILE 88 N 0.10 5.28 -0.10 2.22 1.01 -0.69 -1.27 121.20 127.76 2aff s ILE 88 Ca -0.02 0.59 0.03 0.00 0.00 0.00 0.00 60.65 61.25 2aff s ILE 88 Cb -0.14 -3.64 0.00 0.00 0.01 0.00 0.00 42.46 38.69 2aff s ILE 88 CO 0.03 0.41 -0.21 -0.89 0.00 0.00 0.00 174.94 174.28 2aff s THR 89 N 0.30 1.85 -0.12 2.92 2.01 0.70 -0.31 115.64 123.00 2aff s THR 89 Ca 0.18 -0.89 0.01 0.00 0.31 0.00 0.00 61.69 61.30 2aff s THR 89 Cb -0.13 -1.62 -0.01 0.00 0.01 0.00 0.00 72.50 70.75 2aff s THR 89 CO 0.05 0.51 -0.17 -0.63 -0.69 0.00 0.00 174.62 173.69 2aff s ILE 90 N 0.51 2.66 -0.07 1.82 1.01 0.91 -1.10 121.20 126.94 2aff s ILE 90 Ca -0.16 -0.80 -0.02 0.00 0.00 0.00 0.00 60.65 59.67 2aff s ILE 90 Cb -0.17 -2.08 -0.02 0.00 0.01 0.00 0.00 42.46 40.20 2aff s ILE 90 CO 0.06 0.54 0.20 -0.38 0.00 0.00 0.00 174.94 175.35 2aff n ILE 91 N 3.53 0.00 0.00 2.92 5.41 -1.26 0.39 119.36 130.34 2aff n ILE 91 Ca -0.18 -0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.56 2aff n ILE 91 Cb 0.53 -0.03 0.00 0.00 -0.71 0.00 0.00 39.64 39.43 2aff n ILE 91 CO 0.00 0.00 0.00 -0.67 0.00 0.00 0.00 176.55 175.88 2aff n ASP 92 N 0.73 0.00 -4.17 4.38 2.03 -1.26 -5.00 116.55 113.26 2aff n ASP 92 Ca 0.05 0.00 -0.22 0.00 0.52 0.00 0.00 54.79 55.14 2aff n ASP 92 Cb 0.00 0.00 -0.14 0.00 -0.72 0.00 0.00 41.12 40.27 2aff n ASP 92 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 2aff s ARG 93 N -0.26 1.09 0.03 -0.67 0.52 1.26 -4.52 118.95 116.39 2aff s ARG 93 Ca 0.00 -0.79 -0.01 0.00 -0.52 0.00 0.00 55.73 54.40 2aff s ARG 93 Cb 0.00 -1.12 -0.02 0.00 0.52 0.00 0.00 34.95 34.32 2aff s ARG 93 CO 0.00 0.28 -0.01 0.45 0.02 0.00 0.00 175.30 176.05 2aff s SER 94 N -1.08 0.30 -0.14 0.23 0.15 -1.26 0.31 113.70 112.21 2aff s SER 94 Ca 0.04 -0.65 0.01 0.00 0.70 0.00 0.00 55.95 56.04 2aff s SER 94 Cb -0.08 0.15 0.02 0.00 -1.71 0.00 0.00 66.02 64.40 2aff s SER 94 CO 0.01 -0.42 -0.14 -0.36 1.20 0.00 0.00 173.24 173.53 2aff s PHE 95 N -2.38 2.08 0.02 3.44 0.40 0.58 -1.75 117.98 120.37 2aff s PHE 95 Ca -0.07 -1.11 -0.28 0.00 -0.60 0.00 0.00 56.93 54.86 2aff s PHE 95 Cb -0.03 -1.53 -0.04 0.00 0.51 0.00 0.00 43.02 41.93 2aff s PHE 95 CO -0.04 -0.61 0.91 0.50 0.70 0.00 0.00 175.22 176.67 2aff s ARG 96 N 1.36 4.57 -0.19 0.44 3.52 -0.67 -1.70 118.95 126.28 2aff s ARG 96 Ca 0.02 1.30 -0.16 0.00 -0.13 0.00 0.00 55.73 56.76 2aff s ARG 96 Cb -0.13 -3.43 -0.04 0.00 -1.56 0.00 0.00 34.95 29.79 2aff s ARG 96 CO -0.08 0.07 0.38 -0.47 -0.81 0.00 0.00 175.30 174.39 2aff s TYR 97 N 0.60 3.39 -0.04 5.12 5.04 -0.78 -1.71 117.35 128.97 2aff s TYR 97 Ca 0.47 0.61 0.00 0.00 -2.44 0.00 0.00 57.07 55.72 2aff s TYR 97 Cb -0.21 -2.49 0.03 0.00 0.35 0.00 0.00 41.96 39.63 2aff s TYR 97 CO 0.26 0.04 -0.01 -1.21 -1.34 0.00 0.00 175.55 173.29 2aff s GLU 98 N 1.14 0.51 -0.09 4.97 2.02 -0.89 -2.03 118.70 124.33 2aff s GLU 98 Ca 0.19 0.02 -0.13 0.00 0.02 0.00 0.00 54.97 55.07 2aff s GLU 98 Cb -0.14 -0.66 -0.05 0.00 0.10 0.00 0.00 34.13 33.38 2aff s GLU 98 CO 0.07 -0.14 0.30 -0.80 0.02 0.00 0.00 175.26 174.72 2aff s ASN 99 N 1.10 6.56 0.00 -0.19 0.01 -1.26 -2.03 114.94 119.13 2aff s ASN 99 Ca -0.09 0.66 0.29 0.00 -0.71 0.00 0.00 52.86 53.02 2aff s ASN 99 Cb -0.14 -2.18 1.76 0.00 0.41 0.00 0.00 41.25 41.10 2aff s ASN 99 CO -0.01 0.25 2.09 -0.62 -1.51 0.00 0.00 177.10 177.30