#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1spp s ASP 5 N 0.00 6.76 -0.02 -1.43 1.01 -1.26 -1.20 116.67 120.53 1spp s ASP 5 Ca 0.00 0.93 0.04 0.00 0.71 0.00 0.00 52.55 54.23 1spp s ASP 5 Cb 0.00 -2.23 -0.00 0.00 1.01 0.00 0.00 42.92 41.69 1spp s ASP 5 CO 0.00 0.24 -0.13 -0.31 0.21 0.00 0.00 175.17 175.19 1spp s TYR 6 N -1.24 1.23 0.00 4.23 1.51 0.18 -4.93 117.35 118.33 1spp s TYR 6 Ca 0.29 -0.29 0.00 0.00 -1.01 0.00 0.00 57.07 56.06 1spp s TYR 6 Cb -0.16 -0.82 0.00 0.00 -0.11 0.00 0.00 41.96 40.87 1spp s TYR 6 CO 0.16 -0.08 0.34 0.72 -1.11 0.00 0.00 175.55 175.58 1spp n HIS 7 N 3.02 0.00 -1.94 2.71 8.25 -1.26 -0.57 115.22 125.44 1spp n HIS 7 Ca -0.16 -0.06 -0.29 0.00 -0.26 0.00 0.00 57.72 56.95 1spp n HIS 7 Cb 0.54 -0.01 0.07 0.00 1.12 0.00 0.00 29.99 31.72 1spp n HIS 7 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1spp s ALA 8 N -0.12 2.81 -1.08 -1.41 0.00 -1.26 -4.39 121.76 116.32 1spp s ALA 8 Ca 0.00 -0.54 -0.17 0.00 0.00 0.00 0.00 51.96 51.25 1spp s ALA 8 Cb 0.00 -2.95 0.14 0.00 0.00 0.00 0.00 23.12 20.31 1spp s ALA 8 CO 0.00 -1.39 1.33 0.00 0.00 0.00 0.00 175.76 175.70 1spp n GLY 10 N 5.02 -2.18 0.00 0.00 0.00 -1.26 -4.59 105.19 102.18 1spp n GLY 10 Ca 0.32 -1.59 0.00 0.00 0.00 0.00 0.00 46.02 44.75 1spp n GLY 10 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1spp n GLY 11 N -0.18 2.90 3.46 -0.02 0.00 -0.57 -4.86 105.19 105.92 1spp n GLY 11 Ca 0.00 -1.94 -0.43 0.00 0.00 0.00 0.00 46.02 43.65 1spp n GLY 11 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 1spp s ARG 12 N -2.02 3.04 -0.05 1.61 0.52 -1.26 -0.25 118.95 120.54 1spp s ARG 12 Ca 0.00 -0.95 -0.03 0.00 -0.52 0.00 0.00 55.73 54.23 1spp s ARG 12 Cb 0.00 -4.01 -0.04 0.00 0.52 0.00 0.00 34.95 31.42 1spp s ARG 12 CO 0.00 -0.88 0.13 -0.51 0.02 0.00 0.00 175.30 174.06 1spp s LEU 13 N 1.95 4.21 -0.15 2.53 1.43 0.47 -4.96 118.68 124.17 1spp s LEU 13 Ca 0.09 0.33 -0.02 0.00 -1.03 0.00 0.00 54.13 53.49 1spp s LEU 13 Cb -0.19 -2.32 0.05 0.00 0.03 0.00 0.00 46.19 43.76 1spp s LEU 13 CO 0.11 0.32 0.01 -0.89 0.23 0.00 0.00 176.35 176.13 1spp s THR 14 N -1.17 0.58 -0.18 5.49 2.01 -1.26 -0.32 115.64 120.78 1spp s THR 14 Ca 0.22 -0.33 -0.29 0.00 0.31 0.00 0.00 61.69 61.60 1spp s THR 14 Cb -0.12 -0.91 0.11 0.00 0.01 0.00 0.00 72.50 71.59 1spp s THR 14 CO 0.12 0.02 0.94 -0.62 -0.69 0.00 0.00 174.62 174.38 1spp s ASP 15 N 1.86 -0.46 0.16 3.53 -1.08 -1.25 -5.03 116.67 114.39 1spp s ASP 15 Ca 0.01 0.65 -0.04 0.00 -0.52 0.00 0.00 52.55 52.66 1spp s ASP 15 Cb -0.15 0.58 0.01 0.00 -1.46 0.00 0.00 42.92 41.89 1spp s ASP 15 CO -0.07 -0.33 1.40 0.44 0.52 0.00 0.00 175.17 177.13 1spp h ASP 16 N 3.25 0.57 -2.45 -0.34 3.32 -1.92 -3.41 116.42 115.43 1spp h ASP 16 Ca -0.23 -0.38 -0.31 0.00 0.02 0.00 0.00 57.03 56.13 1spp h ASP 16 Cb 1.16 -0.17 -0.35 0.00 0.22 0.00 0.00 39.33 40.19 1spp h ASP 16 CO 0.25 1.14 -0.62 -0.47 -1.72 0.00 0.00 179.24 177.82 1spp s TYR 17 N -3.61 -0.32 0.08 4.55 5.04 -1.26 -0.50 117.35 121.34 1spp s TYR 17 Ca -0.06 0.20 0.07 0.00 -2.44 0.00 0.00 57.07 54.84 1spp s TYR 17 Cb 0.10 -0.36 -0.03 0.00 0.35 0.00 0.00 41.96 42.02 1spp s TYR 17 CO 0.85 -0.64 -0.20 0.20 -1.34 0.00 0.00 175.55 174.42 1spp s GLY 18 N 2.34 1.14 -0.17 8.97 0.00 -0.40 -0.15 107.32 119.05 1spp s GLY 18 Ca 0.08 -1.14 0.00 0.00 0.00 0.00 0.00 44.72 43.66 1spp s GLY 18 CO -0.15 -1.12 -0.09 -1.59 0.00 0.00 0.00 173.10 170.15 1spp s THR 19 N -1.03 1.42 -0.14 0.90 2.01 -0.34 -2.05 115.64 116.41 1spp s THR 19 Ca 0.06 -0.75 -0.17 0.00 0.31 0.00 0.00 61.69 61.13 1spp s THR 19 Cb -0.09 -1.48 -0.04 0.00 0.01 0.00 0.00 72.50 70.89 1spp s THR 19 CO 0.03 0.24 0.44 -0.63 -0.69 0.00 0.00 174.62 174.00 1spp s ILE 20 N 1.51 5.21 0.32 1.82 1.01 0.30 -0.64 121.20 130.73 1spp s ILE 20 Ca 0.01 0.86 0.09 0.00 0.00 0.00 0.00 60.65 61.61 1spp s ILE 20 Cb -0.15 -3.78 -0.05 0.00 0.01 0.00 0.00 42.46 38.50 1spp s ILE 20 CO -0.09 0.33 -0.00 -0.36 0.00 0.00 0.00 174.94 174.82 1spp s PHE 21 N 0.68 2.57 -0.30 3.97 0.08 0.27 -1.50 117.98 123.74 1spp s PHE 21 Ca 0.24 -0.38 -0.41 0.00 0.12 0.00 0.00 56.93 56.50 1spp s PHE 21 Cb -0.15 -1.39 -0.16 0.00 -0.57 0.00 0.00 43.02 40.75 1spp s PHE 21 CO 0.09 0.52 1.70 2.41 -0.10 0.00 0.00 175.22 179.84 1spp n THR 22 N -0.93 0.24 -2.76 0.64 -1.04 -1.21 -4.57 114.28 104.65 1spp n THR 22 Ca -0.05 -0.04 -0.42 0.00 -2.04 0.00 0.00 64.05 61.50 1spp n THR 22 Cb 0.61 -1.08 -0.03 0.00 -1.82 0.00 0.00 70.33 68.01 1spp n THR 22 CO 0.00 0.00 0.00 -0.47 -0.64 0.00 0.00 175.07 173.96 1spp s TYR 23 N 3.33 3.61 -2.38 -1.42 5.04 -1.26 -4.93 117.35 119.33 1spp s TYR 23 Ca 0.99 1.59 0.20 0.00 -2.44 0.00 0.00 57.07 57.42 1spp s TYR 23 Cb -1.14 -3.09 0.23 0.00 0.35 0.00 0.00 41.96 38.31 1spp s TYR 23 CO 0.68 -0.06 1.20 1.63 -1.34 0.00 0.00 175.55 177.67 1spp n LYS 24 N 4.19 2.00 -1.17 4.97 5.02 -1.26 -4.87 118.16 127.03 1spp n LYS 24 Ca 0.06 -1.86 -0.30 0.00 -2.02 0.00 0.00 58.31 54.18 1spp n LYS 24 Cb 0.50 -1.41 0.24 0.00 -0.02 0.00 0.00 35.03 34.35 1spp n LYS 24 CO 0.00 0.00 0.00 0.20 -0.52 0.00 0.00 177.40 177.08 1spp s GLY 25 N -1.57 1.61 0.48 0.72 0.00 -1.26 -4.97 107.32 102.34 1spp s GLY 25 Ca 0.27 -1.07 0.32 0.00 0.00 0.00 0.00 44.72 44.24 1spp s GLY 25 CO 0.26 -0.16 1.96 -0.56 0.00 0.00 0.00 173.10 174.60 1spp h PRO 26 N -2.58 0.00 -6.76 2.90 0.13 -2.04 -3.45 132.00 120.20 1spp h PRO 26 Ca -0.43 0.00 -0.52 0.00 -0.87 0.00 0.00 66.00 64.18 1spp h PRO 26 Cb 1.28 0.00 0.04 0.00 0.13 0.00 0.00 31.00 32.45 1spp h PRO 26 CO 0.30 0.00 0.63 0.15 -0.23 0.00 0.00 178.00 178.86 1spp s LYS 27 N -3.66 4.40 0.00 0.86 1.02 -1.26 -4.95 119.74 116.15 1spp s LYS 27 Ca 0.00 2.09 0.25 0.00 0.02 0.00 0.00 55.97 58.34 1spp s LYS 27 Cb 0.10 -3.15 0.53 0.00 -0.52 0.00 0.00 37.83 34.79 1spp s LYS 27 CO 0.44 -0.19 1.43 0.25 -0.92 0.00 0.00 175.35 176.37 1spp n THR 28 N 1.86 0.00 -3.72 2.17 -2.24 -1.26 -4.87 114.28 106.22 1spp n THR 28 Ca 0.03 -0.26 -0.14 0.00 -2.27 0.00 0.00 64.05 61.41 1spp n THR 28 Cb 0.42 0.85 -0.15 0.00 -2.10 0.00 0.00 70.33 69.36 1spp n THR 28 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 1spp s GLU 29 N -2.27 0.09 -0.03 -0.78 2.12 -1.26 -0.91 118.70 115.66 1spp s GLU 29 Ca 0.27 0.44 0.03 0.00 0.36 0.00 0.00 54.97 56.07 1spp s GLU 29 Cb 0.20 -0.20 -0.00 0.00 0.26 0.00 0.00 34.13 34.39 1spp s GLU 29 CO 0.44 -0.20 -0.12 0.00 -0.54 0.00 0.00 175.26 174.84 1spp s VAL 31 N 0.02 0.93 -0.20 0.00 -7.23 -1.26 -0.35 120.40 112.32 1spp s VAL 31 Ca -0.01 -0.24 -0.06 0.00 -1.81 0.00 0.00 61.98 59.86 1spp s VAL 31 Cb -0.08 -0.96 -0.03 0.00 0.56 0.00 0.00 36.38 35.87 1spp s VAL 31 CO 0.01 0.35 0.02 0.26 -0.31 0.00 0.00 175.10 175.42 1spp s TRP 32 N 1.66 3.09 -0.24 2.82 0.51 0.22 -1.52 118.94 125.47 1spp s TRP 32 Ca 0.03 -0.30 -0.08 0.00 -2.12 0.00 0.00 56.10 53.63 1spp s TRP 32 Cb -0.13 -2.08 -0.04 0.00 -0.81 0.00 0.00 33.47 30.41 1spp s TRP 32 CO -0.07 -0.13 0.09 0.99 -0.51 0.00 0.00 176.95 177.32 1spp s THR 33 N 0.84 4.61 -0.18 2.01 2.01 0.65 -0.93 115.64 124.66 1spp s THR 33 Ca 0.01 -0.07 -0.10 0.00 0.31 0.00 0.00 61.69 61.84 1spp s THR 33 Cb -0.14 -3.15 -0.05 0.00 0.01 0.00 0.00 72.50 69.17 1spp s THR 33 CO 0.02 0.34 0.17 -0.76 -0.69 0.00 0.00 174.62 173.70 1spp s LEU 34 N 1.41 4.25 0.15 4.42 1.43 0.16 -0.40 118.68 130.10 1spp s LEU 34 Ca 0.06 0.33 0.10 0.00 -1.03 0.00 0.00 54.13 53.59 1spp s LEU 34 Cb -0.15 -2.15 -0.04 0.00 0.03 0.00 0.00 46.19 43.88 1spp s LEU 34 CO 0.05 0.20 -0.21 -1.10 0.23 0.00 0.00 176.35 175.52 1spp s GLN 35 N 0.15 1.65 0.12 1.70 -0.21 0.56 0.18 119.66 123.80 1spp s GLN 35 Ca 0.11 -1.32 -0.18 0.00 0.02 0.00 0.00 55.36 53.98 1spp s GLN 35 Cb -0.12 -1.99 0.04 0.00 1.00 0.00 0.00 33.01 31.94 1spp s GLN 35 CO 0.00 0.45 0.46 0.54 -2.12 0.00 0.00 175.29 174.62 1spp s VAL 36 N -1.32 0.05 -0.05 1.09 0.11 -1.26 -3.94 120.40 115.07 1spp s VAL 36 Ca 0.18 -0.40 -0.29 0.00 -2.93 0.00 0.00 61.98 58.54 1spp s VAL 36 Cb -0.10 -1.09 -0.07 0.00 -1.53 0.00 0.00 36.38 33.59 1spp s VAL 36 CO 0.10 -0.22 2.01 -0.62 -3.33 0.00 0.00 175.10 173.03 1spp s ASP 37 N -2.64 6.17 0.22 3.54 -1.08 -1.26 -4.73 116.67 116.90 1spp s ASP 37 Ca 0.01 2.38 0.06 0.00 -0.52 0.00 0.00 52.55 54.48 1spp s ASP 37 Cb 0.01 -2.52 0.33 0.00 -1.46 0.00 0.00 42.92 39.27 1spp s ASP 37 CO -0.10 -1.31 0.98 -2.65 0.52 0.00 0.00 175.17 172.61 1spp n PRO 38 N 7.87 0.04 0.26 4.34 -0.02 -1.26 -0.28 135.00 145.96 1spp n PRO 38 Ca 0.22 0.43 0.15 0.00 -2.02 0.00 0.00 63.50 62.28 1spp n PRO 38 Cb 0.42 -2.04 0.54 0.00 -0.02 0.00 0.00 33.50 32.40 1spp n PRO 38 CO 0.00 0.00 0.00 -0.22 1.98 0.00 0.00 175.50 177.26 1spp h LYS 39 N 0.00 0.00 -6.02 -0.52 3.64 -2.04 -3.45 116.57 108.18 1spp h LYS 39 Ca 0.00 0.00 -0.58 0.00 -1.27 0.00 0.00 60.65 58.80 1spp h LYS 39 Cb 0.80 0.00 -0.11 0.00 -0.41 0.00 0.00 32.23 32.51 1spp h LYS 39 CO 0.00 0.04 -0.62 0.71 -2.27 0.00 0.00 179.45 177.31 1spp s TYR 40 N -3.56 2.55 0.23 1.91 2.02 0.62 -5.15 117.35 115.97 1spp s TYR 40 Ca 0.02 -0.43 0.07 0.00 -0.37 0.00 0.00 57.07 56.36 1spp s TYR 40 Cb 0.08 -1.48 -0.04 0.00 -0.40 0.00 0.00 41.96 40.13 1spp s TYR 40 CO 0.58 0.48 0.17 0.15 -1.57 0.00 0.00 175.55 175.37 1spp s LYS 41 N -3.71 2.88 -0.11 -0.62 -0.14 -1.26 -4.61 119.74 112.16 1spp s LYS 41 Ca 0.35 -1.04 -0.07 0.00 -1.36 0.00 0.00 55.97 53.84 1spp s LYS 41 Cb -0.00 -2.55 -0.04 0.00 -1.68 0.00 0.00 37.83 33.55 1spp s LYS 41 CO 0.19 0.42 0.15 -0.51 -0.76 0.00 0.00 175.35 174.84 1spp s LEU 42 N -3.67 4.39 -0.25 3.17 1.43 0.22 -0.85 118.68 123.13 1spp s LEU 42 Ca 0.32 0.49 -0.03 0.00 -1.03 0.00 0.00 54.13 53.89 1spp s LEU 42 Cb -0.08 -2.11 0.02 0.00 0.03 0.00 0.00 46.19 44.04 1spp s LEU 42 CO 0.24 0.40 -0.04 -0.22 0.23 0.00 0.00 176.35 176.96 1spp s LEU 43 N -1.06 3.18 -0.17 1.79 2.96 0.01 0.07 118.68 125.48 1spp s LEU 43 Ca 0.16 -0.73 -0.05 0.00 -0.22 0.00 0.00 54.13 53.30 1spp s LEU 43 Cb -0.12 -1.71 -0.03 0.00 0.50 0.00 0.00 46.19 44.83 1spp s LEU 43 CO 0.05 -0.11 -0.01 -0.69 -1.32 0.00 0.00 176.35 174.27 1spp s VAL 44 N 1.39 4.07 -0.10 1.68 1.01 0.13 -0.81 120.40 127.77 1spp s VAL 44 Ca 0.02 -0.29 0.02 0.00 0.00 0.00 0.00 61.98 61.73 1spp s VAL 44 Cb -0.16 -2.81 0.01 0.00 0.00 0.00 0.00 36.38 33.43 1spp s VAL 44 CO -0.03 0.47 -0.15 -0.55 0.00 0.00 0.00 175.10 174.84 1spp s SER 45 N 0.50 2.31 -0.63 3.32 0.15 0.10 -0.58 113.70 118.87 1spp s SER 45 Ca -0.02 -0.40 0.05 0.00 0.70 0.00 0.00 55.95 56.28 1spp s SER 45 Cb -0.14 -1.03 0.17 0.00 -1.71 0.00 0.00 66.02 63.31 1spp s SER 45 CO 0.02 0.02 0.45 -0.63 1.20 0.00 0.00 173.24 174.31 1spp s ILE 46 N 0.90 2.23 0.47 6.45 1.01 -0.60 -0.68 121.20 130.97 1spp s ILE 46 Ca -0.09 -3.86 -0.21 0.00 0.00 0.00 0.00 60.65 56.49 1spp s ILE 46 Cb -0.15 -2.48 -0.09 0.00 0.01 0.00 0.00 42.46 39.76 1spp s ILE 46 CO 0.00 -1.07 1.04 -2.16 0.00 0.00 0.00 174.94 172.76 1spp s PRO 47 N -1.06 3.88 -0.57 2.79 0.04 -1.26 -2.63 135.00 136.18 1spp s PRO 47 Ca 0.27 1.40 -0.05 0.00 0.04 0.00 0.00 61.00 62.66 1spp s PRO 47 Cb -0.02 -2.20 0.01 0.00 0.04 0.00 0.00 34.50 32.32 1spp s PRO 47 CO -0.17 -0.37 0.39 0.25 0.04 0.00 0.00 177.00 177.13 1spp n THR 48 N -0.75 -1.93 -2.86 1.26 -2.24 0.94 -4.90 114.28 103.80 1spp n THR 48 Ca 0.08 -0.08 -0.40 0.00 -2.27 0.00 0.00 64.05 61.38 1spp n THR 48 Cb 0.52 -1.71 -0.05 0.00 -2.10 0.00 0.00 70.33 66.99 1spp n THR 48 CO 0.00 0.00 0.00 -0.22 -0.57 0.00 0.00 175.07 174.28 1spp s LEU 49 N -4.45 4.56 -0.45 3.22 2.96 -0.65 -4.95 118.68 118.91 1spp s LEU 49 Ca 0.07 1.72 0.05 0.00 -0.22 0.00 0.00 54.13 55.75 1spp s LEU 49 Cb -0.04 -3.44 0.18 0.00 0.50 0.00 0.00 46.19 43.40 1spp s LEU 49 CO 0.58 0.09 0.48 -3.20 -1.32 0.00 0.00 176.35 172.98 1spp n ASN 50 N 2.11 -1.49 -4.99 3.68 5.15 -1.23 -2.87 115.26 115.61 1spp n ASN 50 Ca -0.02 -2.58 -0.19 0.00 -0.60 0.00 0.00 54.58 51.19 1spp n ASN 50 Cb 0.49 0.25 0.02 0.00 -0.53 0.00 0.00 39.78 40.00 1spp n ASN 50 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 1spp s LEU 51 N 0.27 3.41 -0.83 1.20 1.43 0.20 -4.80 118.68 119.56 1spp s LEU 51 Ca 0.32 -0.64 -0.22 0.00 -1.03 0.00 0.00 54.13 52.56 1spp s LEU 51 Cb 0.03 -2.19 0.07 0.00 0.03 0.00 0.00 46.19 44.14 1spp s LEU 51 CO -0.15 -0.92 1.18 -0.89 0.23 0.00 0.00 176.35 175.80 1spp s THR 52 N -2.48 4.22 0.20 5.49 2.01 -1.26 -4.76 115.64 119.06 1spp s THR 52 Ca 0.55 -0.63 -0.32 0.00 0.31 0.00 0.00 61.69 61.59 1spp s THR 52 Cb -0.07 -4.84 -0.15 0.00 0.01 0.00 0.00 72.50 67.45 1spp s THR 52 CO 0.33 -1.66 1.31 0.00 -0.69 0.00 0.00 174.62 173.92 1spp n GLY 54 N 2.20 2.93 0.00 0.00 0.00 -1.26 -4.74 105.19 104.33 1spp n GLY 54 Ca 0.14 -0.16 0.06 0.00 0.00 0.00 0.00 46.02 46.06 1spp n GLY 54 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1spp n LYS 55 N 0.00 2.16 -3.49 1.61 5.02 0.16 -4.96 118.16 118.66 1spp n LYS 55 Ca 0.00 -0.04 -0.11 0.00 -2.02 0.00 0.00 58.31 56.14 1spp n LYS 55 Cb 0.00 -1.15 -0.03 0.00 -0.02 0.00 0.00 35.03 33.83 1spp n LYS 55 CO 0.00 0.00 0.00 -1.83 -0.52 0.00 0.00 177.40 175.05 1spp s GLU 56 N -2.38 0.99 0.16 1.97 -1.05 -0.66 -1.31 118.70 116.42 1spp s GLU 56 Ca 0.02 -0.22 -0.23 0.00 -0.15 0.00 0.00 54.97 54.39 1spp s GLU 56 Cb 0.09 0.46 0.07 0.00 -0.44 0.00 0.00 34.13 34.31 1spp s GLU 56 CO 0.51 -0.40 0.65 1.52 0.95 0.00 0.00 175.26 178.49 1spp s TYR 57 N -2.80 -0.47 -0.09 4.83 -0.85 -0.52 -4.47 117.35 112.98 1spp s TYR 57 Ca 0.00 0.23 0.02 0.00 -0.52 0.00 0.00 57.07 56.81 1spp s TYR 57 Cb -0.01 0.58 -0.02 0.00 0.38 0.00 0.00 41.96 42.90 1spp s TYR 57 CO -0.06 -0.87 -0.17 0.08 -1.52 0.00 0.00 175.55 173.01 1spp s VAL 58 N -3.71 2.78 -0.03 -3.49 1.01 -0.16 -1.71 120.40 115.09 1spp s VAL 58 Ca 0.03 -0.78 0.05 0.00 0.00 0.00 0.00 61.98 61.27 1spp s VAL 58 Cb -0.02 -2.12 -0.01 0.00 0.00 0.00 0.00 36.38 34.24 1spp s VAL 58 CO -0.10 0.55 -0.17 -0.70 0.00 0.00 0.00 175.10 174.68 1spp s GLU 59 N -0.00 1.67 -0.20 2.72 2.12 0.67 -0.85 118.70 124.83 1spp s GLU 59 Ca -0.05 -0.60 -0.06 0.00 0.36 0.00 0.00 54.97 54.62 1spp s GLU 59 Cb -0.14 -1.49 -0.03 0.00 0.26 0.00 0.00 34.13 32.73 1spp s GLU 59 CO 0.04 0.28 0.02 0.08 -0.54 0.00 0.00 175.26 175.14 1spp s VAL 60 N -0.07 4.13 0.02 3.70 1.01 -0.80 -0.35 120.40 128.04 1spp s VAL 60 Ca -0.01 -0.25 0.04 0.00 0.00 0.00 0.00 61.98 61.76 1spp s VAL 60 Cb -0.10 -2.87 -0.04 0.00 0.00 0.00 0.00 36.38 33.37 1spp s VAL 60 CO 0.01 0.42 -0.06 -0.76 0.00 0.00 0.00 175.10 174.71 1spp s LEU 61 N 0.98 3.19 0.37 3.92 1.43 0.42 -0.31 118.68 128.68 1spp s LEU 61 Ca 0.02 -0.18 0.06 0.00 -1.03 0.00 0.00 54.13 53.01 1spp s LEU 61 Cb -0.14 -1.86 0.71 0.00 0.03 0.00 0.00 46.19 44.93 1spp s LEU 61 CO 0.02 0.26 1.93 -0.08 0.23 0.00 0.00 176.35 178.71 1spp h GLU 62 N 4.30 0.45 0.00 1.70 4.81 -0.96 -2.95 114.58 121.93 1spp h GLU 62 Ca -0.48 -0.08 0.00 0.00 -0.13 0.00 0.00 59.36 58.67 1spp h GLU 62 Cb 1.17 -0.07 0.00 0.00 0.63 0.00 0.00 28.75 30.47 1spp h GLU 62 CO 0.54 0.46 0.00 0.41 -0.73 0.00 0.00 179.01 179.69 1spp n GLY 63 N -1.01 4.96 3.60 1.92 0.00 -1.26 -4.26 105.19 109.14 1spp n GLY 63 Ca 0.01 -0.77 -0.30 0.00 0.00 0.00 0.00 46.02 44.96 1spp n GLY 63 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1spp s ALA 64 N -1.68 0.70 0.28 4.61 0.00 -1.17 -2.95 121.76 121.55 1spp s ALA 64 Ca 0.00 0.27 -0.29 0.00 0.00 0.00 0.00 51.96 51.94 1spp s ALA 64 Cb 0.00 -3.36 -0.13 0.00 0.00 0.00 0.00 23.12 19.63 1spp s ALA 64 CO 0.00 -3.17 1.20 -2.30 0.00 0.00 0.00 175.76 171.49 1spp n PRO 65 N -4.49 1.72 0.00 0.00 -0.02 -1.26 -0.64 135.00 130.31 1spp n PRO 65 Ca 0.08 0.61 0.00 0.00 -2.02 0.00 0.00 63.50 62.17 1spp n PRO 65 Cb 0.53 -2.11 0.00 0.00 -0.02 0.00 0.00 33.50 31.90 1spp n PRO 65 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1spp n GLY 66 N 1.35 0.71 3.93 -1.23 0.00 -1.26 -5.05 105.19 103.63 1spp n GLY 66 Ca 0.09 0.00 -0.30 0.00 0.00 0.00 0.00 46.02 45.81 1spp n GLY 66 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1spp s SER 67 N -2.22 2.98 0.10 1.61 1.04 0.19 -4.95 113.70 112.45 1spp s SER 67 Ca 0.00 0.24 -0.32 0.00 0.48 0.00 0.00 55.95 56.34 1spp s SER 67 Cb 0.00 -0.25 -0.12 0.00 0.10 0.00 0.00 66.02 65.75 1spp s SER 67 CO 0.00 -2.82 1.78 1.17 0.98 0.00 0.00 173.24 174.36 1spp n LYS 68 N -3.82 2.54 -2.85 4.02 4.81 -1.26 -4.74 118.16 116.87 1spp n LYS 68 Ca 0.16 0.92 -0.42 0.00 -0.87 0.00 0.00 58.31 58.11 1spp n LYS 68 Cb 0.59 -2.78 -0.04 0.00 0.02 0.00 0.00 35.03 32.83 1spp n LYS 68 CO 0.00 0.00 0.00 0.45 1.17 0.00 0.00 177.40 179.02 1spp s SER 69 N 2.47 7.04 0.13 3.14 0.15 -1.26 -0.32 113.70 125.05 1spp s SER 69 Ca 0.83 1.28 0.14 0.00 0.70 0.00 0.00 55.95 58.89 1spp s SER 69 Cb -0.56 -2.48 -0.10 0.00 -1.71 0.00 0.00 66.02 61.17 1spp s SER 69 CO 0.40 -0.39 1.09 -0.07 1.20 0.00 0.00 173.24 175.47 1spp h LEU 70 N 8.09 0.00 0.00 3.45 4.07 -1.01 -3.48 115.31 126.43 1spp h LEU 70 Ca -0.31 0.00 0.00 0.00 0.08 0.00 0.00 57.88 57.65 1spp h LEU 70 Cb 1.14 0.00 0.00 0.00 1.08 0.00 0.00 40.66 42.88 1spp h LEU 70 CO 0.83 0.68 0.00 0.61 -1.08 0.00 0.00 178.44 179.49 1spp n GLY 71 N 1.35 1.65 2.98 0.83 0.00 -1.22 -4.99 105.19 105.79 1spp n GLY 71 Ca -0.05 -0.74 -0.22 0.00 0.00 0.00 0.00 46.02 45.01 1spp n GLY 71 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1spp s LYS 72 N -2.00 1.25 0.12 1.61 1.02 -1.26 -1.90 119.74 118.58 1spp s LYS 72 Ca 0.00 -0.29 -0.07 0.00 0.02 0.00 0.00 55.97 55.63 1spp s LYS 72 Cb 0.00 -1.10 -0.01 0.00 -0.52 0.00 0.00 37.83 36.19 1spp s LYS 72 CO 0.00 0.02 0.19 -0.06 -0.92 0.00 0.00 175.35 174.58 1spp s PHE 73 N 0.62 0.39 0.00 3.18 0.40 -0.03 -4.96 117.98 117.58 1spp s PHE 73 Ca -0.11 -0.80 0.00 0.00 -0.60 0.00 0.00 56.93 55.43 1spp s PHE 73 Cb -0.14 -0.15 0.00 0.00 0.51 0.00 0.00 43.02 43.25 1spp s PHE 73 CO 0.02 -0.60 0.00 0.00 0.70 0.00 0.00 175.22 175.34 1spp s GLU 75 N -0.91 0.51 0.00 0.00 2.02 -1.26 0.61 118.70 119.67 1spp s GLU 75 Ca 0.00 -0.55 0.00 0.00 0.02 0.00 0.00 54.97 54.44 1spp s GLU 75 Cb 0.00 0.20 0.00 0.00 0.10 0.00 0.00 34.13 34.43 1spp s GLU 75 CO 0.00 -0.12 0.00 0.41 0.02 0.00 0.00 175.26 175.57 1spp n GLY 76 N 1.21 2.10 0.32 -1.39 0.00 -1.14 -4.93 105.19 101.37 1spp n GLY 76 Ca -0.22 0.29 -0.02 0.00 0.00 0.00 0.00 46.02 46.08 1spp n GLY 76 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1spp h LEU 77 N 0.00 0.87 -7.06 0.99 5.85 -1.90 -1.73 115.31 112.34 1spp h LEU 77 Ca 0.00 -0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 1spp h LEU 77 Cb 0.00 -0.19 -0.23 0.00 0.37 0.00 0.00 40.66 40.61 1spp h LEU 77 CO 0.00 0.60 -0.15 -0.55 -0.34 0.00 0.00 178.44 178.00 1spp s SER 78 N -5.84 -0.81 -0.15 1.25 0.15 -1.26 -0.04 113.70 106.99 1spp s SER 78 Ca -0.13 1.33 0.01 0.00 0.70 0.00 0.00 55.95 57.87 1spp s SER 78 Cb 0.17 1.54 0.02 0.00 -1.71 0.00 0.00 66.02 66.04 1spp s SER 78 CO 0.79 -0.22 -0.18 -0.63 1.20 0.00 0.00 173.24 174.20 1spp s ILE 79 N 2.13 1.80 -0.05 6.45 1.01 -1.08 -5.02 121.20 126.45 1spp s ILE 79 Ca -0.07 -0.79 0.04 0.00 0.00 0.00 0.00 60.65 59.82 1spp s ILE 79 Cb -0.09 -1.64 0.00 0.00 0.01 0.00 0.00 42.46 40.74 1spp s ILE 79 CO -0.17 0.50 -0.17 -0.22 0.00 0.00 0.00 174.94 174.88 1spp s LEU 80 N 1.21 1.87 0.03 2.97 2.96 -1.26 -1.56 118.68 124.90 1spp s LEU 80 Ca 0.01 -0.35 0.02 0.00 -0.22 0.00 0.00 54.13 53.58 1spp s LEU 80 Cb -0.14 -0.97 -0.02 0.00 0.50 0.00 0.00 46.19 45.57 1spp s LEU 80 CO -0.08 0.13 -0.07 0.20 -1.32 0.00 0.00 176.35 175.20 1spp s ASN 81 N 0.19 0.81 -0.19 3.68 -0.87 0.25 -4.99 114.94 113.82 1spp s ASN 81 Ca -0.07 -0.43 0.01 0.00 -1.57 0.00 0.00 52.86 50.80 1spp s ASN 81 Cb -0.13 0.00 0.04 0.00 -0.02 0.00 0.00 41.25 41.14 1spp s ASN 81 CO 0.03 -0.13 -0.12 -0.60 -2.57 0.00 0.00 177.10 173.71 1spp s ARG 82 N -1.19 2.22 0.13 -0.60 3.52 -1.26 0.17 118.95 121.95 1spp s ARG 82 Ca -0.07 -0.80 0.02 0.00 -0.13 0.00 0.00 55.73 54.76 1spp s ARG 82 Cb -0.08 -2.38 -0.01 0.00 -1.56 0.00 0.00 34.95 30.92 1spp s ARG 82 CO 0.00 -0.36 0.07 0.41 -0.81 0.00 0.00 175.30 174.61 1spp n GLY 83 N 4.68 3.75 3.83 8.12 0.00 0.11 -4.93 105.19 120.76 1spp n GLY 83 Ca -0.16 -1.89 -0.22 0.00 0.00 0.00 0.00 46.02 43.75 1spp n GLY 83 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1spp s SER 84 N -1.83 5.12 0.30 1.61 0.01 -1.26 0.70 113.70 118.36 1spp s SER 84 Ca 0.09 -0.59 -0.27 0.00 1.31 0.00 0.00 55.95 56.50 1spp s SER 84 Cb 0.00 -0.88 -0.14 0.00 0.21 0.00 0.00 66.02 65.22 1spp s SER 84 CO 0.07 -0.37 0.95 -0.24 0.41 0.00 0.00 173.24 174.06 1spp n SER 85 N -1.34 1.02 0.00 2.44 2.88 -1.26 -2.10 113.62 115.26 1spp n SER 85 Ca -0.02 1.15 0.00 0.00 -1.33 0.00 0.00 58.87 58.67 1spp n SER 85 Cb 0.60 -1.27 0.00 0.00 -0.75 0.00 0.00 64.21 62.80 1spp n SER 85 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 1spp n GLY 87 N 1.29 0.10 3.77 0.46 0.00 0.13 -4.96 105.19 105.98 1spp n GLY 87 Ca 0.10 0.00 -0.40 0.00 0.00 0.00 0.00 46.02 45.72 1spp n GLY 87 CO 0.00 0.00 0.00 -0.29 0.00 0.00 0.00 173.32 173.03 1spp s MET 88 N -0.98 3.92 0.01 1.61 0.00 -0.89 -3.03 119.30 119.94 1spp s MET 88 Ca 0.00 2.42 0.07 0.00 0.00 0.00 0.00 55.69 58.18 1spp s MET 88 Cb 0.00 -2.81 -0.02 0.00 0.00 0.00 0.00 34.83 32.00 1spp s MET 88 CO 0.00 -0.63 -0.22 0.95 0.00 0.00 0.00 175.02 175.12 1spp s THR 89 N -1.18 1.77 -0.11 10.11 -4.23 -1.12 -0.66 115.64 120.22 1spp s THR 89 Ca 0.57 -1.08 -0.01 0.00 -1.18 0.00 0.00 61.69 59.99 1spp s THR 89 Cb -0.44 -1.49 -0.03 0.00 1.34 0.00 0.00 72.50 71.88 1spp s THR 89 CO 0.57 0.38 -0.07 -0.69 -0.54 0.00 0.00 174.62 174.28 1spp s VAL 90 N -0.64 3.66 -0.03 2.29 1.01 -0.10 -0.44 120.40 126.15 1spp s VAL 90 Ca 0.09 -0.47 0.04 0.00 0.00 0.00 0.00 61.98 61.64 1spp s VAL 90 Cb -0.09 -2.54 -0.00 0.00 0.00 0.00 0.00 36.38 33.75 1spp s VAL 90 CO 0.00 0.55 -0.14 -0.75 0.00 0.00 0.00 175.10 174.76 1spp s LYS 91 N -0.20 1.32 -0.06 2.72 2.20 0.52 -0.61 119.74 125.63 1spp s LYS 91 Ca 0.02 -0.49 0.06 0.00 -0.36 0.00 0.00 55.97 55.20 1spp s LYS 91 Cb -0.13 -1.21 -0.01 0.00 -1.51 0.00 0.00 37.83 34.97 1spp s LYS 91 CO 0.03 0.24 -0.24 -0.47 -0.36 0.00 0.00 175.35 174.55 1spp s TYR 92 N -0.07 2.36 0.00 4.03 5.04 0.53 -0.24 117.35 129.00 1spp s TYR 92 Ca 0.00 -0.74 0.00 0.00 -2.44 0.00 0.00 57.07 53.89 1spp s TYR 92 Cb -0.08 -1.55 -0.00 0.00 0.35 0.00 0.00 41.96 40.67 1spp s TYR 92 CO 0.01 -0.24 -0.01 0.21 -1.34 0.00 0.00 175.55 174.18 1spp s LYS 93 N -0.06 0.08 0.08 4.97 2.36 -0.69 -0.63 119.74 125.85 1spp s LYS 93 Ca -0.06 -0.06 -0.01 0.00 -2.55 0.00 0.00 55.97 53.29 1spp s LYS 93 Cb -0.14 -0.06 -0.04 0.00 -1.05 0.00 0.00 37.83 36.54 1spp s LYS 93 CO 0.04 0.01 -0.01 -0.98 1.55 0.00 0.00 175.35 175.96 1spp s ARG 94 N -0.10 0.73 0.38 4.03 1.70 -0.09 -1.44 118.95 124.18 1spp s ARG 94 Ca -0.01 -1.30 -0.23 0.00 -0.47 0.00 0.00 55.73 53.72 1spp s ARG 94 Cb -0.01 0.14 -0.10 0.00 -0.57 0.00 0.00 34.95 34.41 1spp s ARG 94 CO -0.00 -0.13 0.95 -0.51 -1.08 0.00 0.00 175.30 174.53 1spp s ASP 95 N -2.98 7.11 0.32 -2.89 1.01 -0.43 -4.79 116.67 114.02 1spp s ASP 95 Ca 0.12 1.76 -0.29 0.00 0.71 0.00 0.00 52.55 54.85 1spp s ASP 95 Cb 0.07 -2.56 -0.11 0.00 1.01 0.00 0.00 42.92 41.33 1spp s ASP 95 CO -0.06 -0.24 1.54 -1.20 0.21 0.00 0.00 175.17 175.42 1spp n SER 96 N -0.11 3.77 0.00 0.27 7.64 -1.26 -1.73 113.62 122.19 1spp n SER 96 Ca 0.05 1.18 0.00 0.00 1.01 0.00 0.00 58.87 61.11 1spp n SER 96 Cb 0.52 -1.59 0.00 0.00 -1.01 0.00 0.00 64.21 62.13 1spp n SER 96 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1spp n GLY 97 N 1.50 0.87 3.29 0.23 0.00 -1.26 -5.02 105.19 104.80 1spp n GLY 97 Ca 0.06 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.73 1spp n GLY 97 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 173.32 171.74 1spp s HIS 98 N -2.88 2.94 0.21 1.61 5.04 -0.71 -5.09 115.29 116.41 1spp s HIS 98 Ca 0.00 -1.01 -0.30 0.00 -1.54 0.00 0.00 55.06 52.21 1spp s HIS 98 Cb 0.00 -2.09 -0.09 0.00 0.04 0.00 0.00 32.58 30.44 1spp s HIS 98 CO 0.00 -0.57 1.30 -1.25 -2.34 0.00 0.00 174.74 171.87 1spp s PRO 99 N 1.46 4.40 0.29 2.88 0.04 -1.26 -4.75 135.00 138.06 1spp s PRO 99 Ca 0.06 2.04 -0.30 0.00 0.04 0.00 0.00 61.00 62.84 1spp s PRO 99 Cb -0.14 -3.19 -0.12 0.00 0.04 0.00 0.00 34.50 31.08 1spp s PRO 99 CO -0.04 -0.23 1.45 0.00 0.04 0.00 0.00 177.00 178.22 1spp n ALA 100 N 2.49 1.70 -2.23 8.56 0.00 -1.26 -4.99 120.51 124.79 1spp n ALA 100 Ca 0.05 0.38 -0.29 0.00 0.00 0.00 0.00 53.44 53.59 1spp n ALA 100 Cb 0.43 -2.34 -0.01 0.00 0.00 0.00 0.00 19.45 17.53 1spp n ALA 100 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1spp s SER 101 N 0.21 6.36 0.16 0.00 0.01 -1.26 -5.03 113.70 114.15 1spp s SER 101 Ca 0.63 1.02 -0.31 0.00 1.31 0.00 0.00 55.95 58.60 1spp s SER 101 Cb -0.57 -2.28 -0.09 0.00 0.21 0.00 0.00 66.02 63.29 1spp s SER 101 CO 0.53 -0.52 1.42 -2.84 0.41 0.00 0.00 173.24 172.24 1spp s PRO 102 N -4.41 4.30 0.20 12.44 0.02 -1.26 -4.84 135.00 141.45 1spp s PRO 102 Ca 0.49 2.17 -0.01 0.00 0.02 0.00 0.00 61.00 63.67 1spp s PRO 102 Cb -0.10 -3.19 -0.04 0.00 0.02 0.00 0.00 34.50 31.18 1spp s PRO 102 CO 0.40 -0.44 0.14 1.52 -0.33 0.00 0.00 177.00 178.29 1spp s TYR 103 N 0.76 1.13 -0.27 6.54 -0.85 -1.26 -4.69 117.35 118.70 1spp s TYR 103 Ca 0.64 -1.35 -0.05 0.00 -0.52 0.00 0.00 57.07 55.78 1spp s TYR 103 Cb -0.39 -0.53 0.14 0.00 0.38 0.00 0.00 41.96 41.56 1spp s TYR 103 CO 0.34 -0.65 0.55 -2.00 -1.52 0.00 0.00 175.55 172.26 1spp s GLU 104 N -4.15 0.49 -0.11 -3.49 2.12 -1.26 -3.33 118.70 108.97 1spp s GLU 104 Ca 0.38 1.09 0.01 0.00 0.36 0.00 0.00 54.97 56.81 1spp s GLU 104 Cb 0.07 0.46 -0.01 0.00 0.26 0.00 0.00 34.13 34.90 1spp s GLU 104 CO 0.12 -0.42 -0.15 0.42 -0.54 0.00 0.00 175.26 174.69 1spp s ILE 105 N 2.78 2.89 -0.14 -3.70 1.01 -0.56 -4.46 121.20 119.02 1spp s ILE 105 Ca 0.07 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 59.99 1spp s ILE 105 Cb -0.14 -2.18 -0.01 0.00 0.01 0.00 0.00 42.46 40.14 1spp s ILE 105 CO -0.18 0.54 -0.14 -0.63 0.00 0.00 0.00 174.94 174.53 1spp s ILE 106 N 0.14 2.94 -0.02 2.92 1.01 0.14 -0.54 121.20 127.79 1spp s ILE 106 Ca -0.08 -0.70 0.06 0.00 0.00 0.00 0.00 60.65 59.93 1spp s ILE 106 Cb -0.15 -2.23 -0.01 0.00 0.01 0.00 0.00 42.46 40.07 1spp s ILE 106 CO 0.05 0.52 -0.19 0.72 0.00 0.00 0.00 174.94 176.04 1spp s PHE 107 N 0.47 1.79 0.02 3.97 -0.71 -0.87 0.02 117.98 122.68 1spp s PHE 107 Ca -0.10 -0.39 0.00 0.00 -1.04 0.00 0.00 56.93 55.40 1spp s PHE 107 Cb -0.16 -1.17 -0.02 0.00 -1.21 0.00 0.00 43.02 40.47 1spp s PHE 107 CO 0.05 -0.07 -0.03 -0.51 -1.34 0.00 0.00 175.22 173.31 1spp s LEU 108 N -0.33 2.21 -0.15 -1.99 1.43 0.01 -1.28 118.68 118.57 1spp s LEU 108 Ca 0.04 -0.44 -0.29 0.00 -1.03 0.00 0.00 54.13 52.42 1spp s LEU 108 Cb -0.09 0.04 -0.01 0.00 0.03 0.00 0.00 46.19 46.17 1spp s LEU 108 CO 0.00 -0.24 1.14 -0.60 0.23 0.00 0.00 176.35 176.88 1spp s ARG 109 N -1.26 4.30 -0.55 1.70 3.52 0.35 -0.81 118.95 126.19 1spp s ARG 109 Ca -0.13 1.53 -0.28 0.00 -0.13 0.00 0.00 55.73 56.71 1spp s ARG 109 Cb -0.09 -3.65 0.03 0.00 -1.56 0.00 0.00 34.95 29.69 1spp s ARG 109 CO -0.01 -0.56 1.18 0.34 -0.81 0.00 0.00 175.30 175.44 1spp s ASP 110 N 1.49 6.50 0.10 -2.12 2.15 -0.03 -4.91 116.67 119.86 1spp s ASP 110 Ca 0.51 0.21 -0.16 0.00 0.43 0.00 0.00 52.55 53.53 1spp s ASP 110 Cb -0.20 -2.55 0.03 0.00 -0.30 0.00 0.00 42.92 39.90 1spp s ASP 110 CO 0.14 -1.42 0.39 -0.55 -0.17 0.00 0.00 175.17 173.57 1spp s SER 111 N 2.82 -0.23 0.00 -0.34 0.15 -1.26 -4.37 113.70 110.47 1spp s SER 111 Ca 0.44 -0.25 0.10 0.00 0.70 0.00 0.00 55.95 56.95 1spp s SER 111 Cb -0.07 0.45 -0.03 0.00 -1.71 0.00 0.00 66.02 64.66 1spp s SER 111 CO 0.27 -0.80 0.58 0.00 1.20 0.00 0.00 173.24 174.50 1spp n GLN 112 N -0.02 2.54 0.00 5.44 6.02 -1.26 -5.23 117.38 124.87 1spp n GLN 112 Ca -0.17 -0.45 0.00 0.00 -0.01 0.00 0.00 57.00 56.38 1spp n GLN 112 Cb 0.63 -1.05 0.00 0.00 1.02 0.00 0.00 30.24 30.83 1spp n GLN 112 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46