#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2hgq n PHE 2 N 0.00 0.66 -4.12 2.03 3.72 -1.23 -4.66 117.46 113.86 2hgq n PHE 2 Ca 0.00 0.44 -0.24 0.00 -0.05 0.00 0.00 57.45 57.60 2hgq n PHE 2 Cb 0.00 -2.08 -0.07 0.00 -0.94 0.00 0.00 39.48 36.39 2hgq n PHE 2 CO 0.00 0.00 0.00 0.00 -0.05 0.00 0.00 176.76 176.71 2hgq s ALA 3 N 7.15 3.52 -0.07 4.37 0.00 -0.02 -4.33 121.76 132.39 2hgq s ALA 3 Ca 1.16 -1.97 -0.01 0.00 0.00 0.00 0.00 51.96 51.14 2hgq s ALA 3 Cb -1.18 -0.55 0.03 0.00 0.00 0.00 0.00 23.12 21.42 2hgq s ALA 3 CO 0.48 -0.06 0.00 0.42 0.00 0.00 0.00 175.76 176.61 2hgq s ILE 4 N -2.51 0.33 0.06 0.00 1.09 -0.49 -1.04 121.20 118.65 2hgq s ILE 4 Ca 0.39 0.14 0.00 0.00 -1.10 0.00 0.00 60.65 60.08 2hgq s ILE 4 Cb 0.00 -0.49 0.00 0.00 -1.06 0.00 0.00 42.46 40.91 2hgq s ILE 4 CO 0.22 0.25 0.00 0.52 -0.10 0.00 0.00 174.94 175.83 2hgq n VAL 5 N 5.08 0.45 -0.18 2.92 0.31 -1.21 -2.79 118.33 122.90 2hgq n VAL 5 Ca -0.08 0.15 0.00 0.00 -0.01 0.00 0.00 64.34 64.40 2hgq n VAL 5 Cb 0.50 -1.06 -0.00 0.00 -0.91 0.00 0.00 33.84 32.36 2hgq n VAL 5 CO 0.00 0.00 0.00 0.29 -1.32 0.00 0.00 176.83 175.80 2hgq n LYS 6 N -2.95 -0.46 -3.89 5.55 5.02 -1.26 -4.45 118.16 115.72 2hgq n LYS 6 Ca 0.00 0.36 -0.09 0.00 -2.02 0.00 0.00 58.31 56.56 2hgq n LYS 6 Cb 0.00 -0.46 -0.06 0.00 -0.02 0.00 0.00 35.03 34.49 2hgq n LYS 6 CO 0.00 0.00 0.00 -0.08 -0.52 0.00 0.00 177.40 176.80 2hgq s THR 7 N -4.02 0.08 0.00 -0.18 -1.32 -1.26 -4.70 115.64 104.23 2hgq s THR 7 Ca 0.00 -1.21 0.00 0.00 -1.21 0.00 0.00 61.69 59.27 2hgq s THR 7 Cb 0.00 -1.65 0.00 0.00 -1.51 0.00 0.00 72.50 69.34 2hgq s THR 7 CO 0.00 -0.36 0.00 0.61 -2.21 0.00 0.00 174.62 172.66 2hgq n GLY 8 N -0.19 0.00 0.00 6.08 0.00 -1.26 -1.87 105.19 107.94 2hgq n GLY 8 Ca -0.10 0.00 0.00 0.00 0.00 0.00 0.00 46.02 45.92 2hgq n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2hgq n GLY 9 N 0.19 -0.46 0.00 -0.02 0.00 -1.26 -4.95 105.19 98.68 2hgq n GLY 9 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 2hgq n GLY 9 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2hgq n LYS 10 N 0.00 0.00 0.00 1.61 5.02 -0.78 -4.98 118.16 119.03 2hgq n LYS 10 Ca 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.29 2hgq n LYS 10 Cb 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.01 2hgq n LYS 10 CO 0.00 0.00 0.00 1.04 -0.52 0.00 0.00 177.40 177.92 2hgq n GLN 11 N -1.22 0.00 -4.33 1.97 6.02 -1.09 -4.67 117.38 114.06 2hgq n GLN 11 Ca 0.00 0.00 -0.17 0.00 -0.01 0.00 0.00 57.00 56.82 2hgq n GLN 11 Cb 0.00 -0.96 -0.10 0.00 1.02 0.00 0.00 30.24 30.20 2hgq n GLN 11 CO 0.00 0.00 0.00 -0.47 -1.01 0.00 0.00 177.06 175.58 2hgq s TYR 12 N -1.29 1.57 0.00 1.08 5.04 -1.26 -4.79 117.35 117.70 2hgq s TYR 12 Ca 0.00 -1.05 0.00 0.00 -2.44 0.00 0.00 57.07 53.58 2hgq s TYR 12 Cb 0.00 -0.93 0.00 0.00 0.35 0.00 0.00 41.96 41.38 2hgq s TYR 12 CO 0.00 -0.18 0.00 -2.13 -1.34 0.00 0.00 175.55 171.90 2hgq n ARG 13 N -0.45 0.00 -0.74 4.97 0.63 -1.22 -4.72 116.66 115.13 2hgq n ARG 13 Ca -0.03 0.00 0.00 0.00 -0.92 0.00 0.00 57.85 56.90 2hgq n ARG 13 Cb 0.65 0.00 0.00 0.00 0.45 0.00 0.00 32.46 33.56 2hgq n ARG 13 CO 0.00 0.00 0.00 0.28 -2.51 0.00 0.00 177.63 175.40 2hgq n VAL 14 N 0.00 0.00 -1.09 5.15 0.31 -0.20 -4.87 118.33 117.63 2hgq n VAL 14 Ca 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.33 2hgq n VAL 14 Cb 0.00 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 32.93 2hgq n VAL 14 CO 0.00 0.00 0.00 -0.62 -1.32 0.00 0.00 176.83 174.89 2hgq n GLU 15 N 0.00 0.00 -3.02 5.55 -0.58 -1.26 -0.84 120.64 120.49 2hgq n GLU 15 Ca 0.00 0.00 -0.44 0.00 -0.42 0.00 0.00 57.16 56.30 2hgq n GLU 15 Cb 0.00 0.00 -0.02 0.00 -0.57 0.00 0.00 31.44 30.85 2hgq n GLU 15 CO 0.00 0.00 0.00 -1.25 -0.48 0.00 0.00 177.13 175.40 2hgq s PRO 16 N 3.29 3.68 0.01 3.49 0.04 -1.26 -4.68 135.00 139.57 2hgq s PRO 16 Ca 0.00 -2.03 -0.09 0.00 0.04 0.00 0.00 61.00 58.92 2hgq s PRO 16 Cb 0.00 -4.83 0.00 0.00 0.04 0.00 0.00 34.50 29.71 2hgq s PRO 16 CO 0.00 -1.67 0.17 0.20 0.04 0.00 0.00 177.00 175.74 2hgq s GLY 17 N 3.19 0.03 0.00 0.56 0.00 -1.26 -4.83 107.32 105.01 2hgq s GLY 17 Ca 0.31 -0.13 0.00 0.00 0.00 0.00 0.00 44.72 44.90 2hgq s GLY 17 CO -0.08 -0.29 0.21 1.47 0.00 0.00 0.00 173.10 174.41 2hgq n LEU 18 N 1.23 0.63 -4.06 0.66 -0.00 -1.24 -3.31 117.00 110.91 2hgq n LEU 18 Ca -0.22 -0.32 -0.13 0.00 -0.00 0.00 0.00 56.01 55.35 2hgq n LEU 18 Cb 0.56 -0.11 -0.06 0.00 -0.00 0.00 0.00 43.42 43.82 2hgq n LEU 18 CO 0.21 0.11 1.00 0.29 -0.00 0.00 0.00 177.39 179.00 2hgq n LYS 19 N 0.91 0.02 -1.64 1.47 4.76 -1.16 -4.50 118.16 118.03 2hgq n LYS 19 Ca 0.00 -0.67 -0.49 0.00 -2.87 0.00 0.00 58.31 54.29 2hgq n LYS 19 Cb 0.10 -2.11 -0.05 0.00 -1.84 0.00 0.00 35.03 31.14 2hgq n LYS 19 CO 0.00 0.00 0.00 1.47 -1.37 0.00 0.00 177.40 177.50 2hgq n LEU 20 N 9.44 2.56 -3.72 -0.35 -0.00 -1.26 -4.58 117.00 119.08 2hgq n LEU 20 Ca 0.21 1.09 -0.12 0.00 -0.00 0.00 0.00 56.01 57.19 2hgq n LEU 20 Cb 0.42 -1.33 -0.10 0.00 -0.00 0.00 0.00 43.42 42.41 2hgq n LEU 20 CO 0.61 -0.56 0.07 -0.13 -0.00 0.00 0.00 177.39 177.38 2hgq s ARG 21 N 1.04 0.44 0.00 1.47 0.52 -1.26 -4.95 118.95 116.21 2hgq s ARG 21 Ca 0.82 0.67 0.00 0.00 -0.52 0.00 0.00 55.73 56.70 2hgq s ARG 21 Cb -0.79 0.12 0.00 0.00 0.52 0.00 0.00 34.95 34.80 2hgq s ARG 21 CO 0.43 -0.10 0.00 0.28 0.02 0.00 0.00 175.30 175.93 2hgq n VAL 22 N 3.48 0.00 -3.28 3.52 0.31 -1.26 -4.69 118.33 116.40 2hgq n VAL 22 Ca -0.18 0.00 -0.46 0.00 -0.01 0.00 0.00 64.34 63.69 2hgq n VAL 22 Cb 0.56 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 33.45 2hgq n VAL 22 CO 0.00 0.00 0.00 -0.70 -1.32 0.00 0.00 176.83 174.81 2hgq s GLU 23 N -3.83 3.08 -0.84 5.55 2.12 -1.25 -4.62 118.70 118.91 2hgq s GLU 23 Ca 0.00 -1.75 0.01 0.00 0.36 0.00 0.00 54.97 53.59 2hgq s GLU 23 Cb 0.00 -4.32 0.34 0.00 0.26 0.00 0.00 34.13 30.41 2hgq s GLU 23 CO 0.00 -1.36 1.60 1.63 -0.54 0.00 0.00 175.26 176.59 2hgq n LYS 24 N 5.26 4.23 -1.76 4.30 4.76 -1.26 -4.95 118.16 128.74 2hgq n LYS 24 Ca -0.10 -4.47 -0.27 0.00 -2.87 0.00 0.00 58.31 50.60 2hgq n LYS 24 Cb 0.41 -2.36 -0.08 0.00 -1.84 0.00 0.00 35.03 31.16 2hgq n LYS 24 CO 0.00 0.00 0.00 -0.11 -1.37 0.00 0.00 177.40 175.92 2hgq n LEU 25 N -0.24 2.59 0.02 -0.35 0.00 -1.26 -4.14 117.00 113.62 2hgq n LEU 25 Ca 0.44 -2.88 0.00 0.00 0.00 0.00 0.00 56.01 53.57 2hgq n LEU 25 Cb 0.32 -1.61 0.00 0.00 0.00 0.00 0.00 43.42 42.13 2hgq n LEU 25 CO 0.46 -2.20 -0.24 0.47 0.00 0.00 0.00 177.39 175.87 2hgq n ASP 26 N 14.98 0.10 -0.60 1.96 8.00 -1.26 -4.70 116.55 135.03 2hgq n ASP 26 Ca 0.44 0.05 0.13 0.00 0.71 0.00 0.00 54.79 56.12 2hgq n ASP 26 Cb 0.46 -0.00 0.29 0.00 -0.02 0.00 0.00 41.12 41.84 2hgq n ASP 26 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 2hgq n ALA 27 N -2.91 2.76 0.08 2.24 0.00 -1.26 -3.56 120.51 117.85 2hgq n ALA 27 Ca 0.00 -0.55 -0.02 0.00 0.00 0.00 0.00 53.44 52.87 2hgq n ALA 27 Cb 0.24 -0.99 0.24 0.00 0.00 0.00 0.00 19.45 18.94 2hgq n ALA 27 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.50 178.43 2hgq h GLU 28 N 2.96 0.30 0.00 0.00 5.08 -1.84 -2.88 114.58 118.21 2hgq h GLU 28 Ca 0.00 -0.13 0.00 0.00 -1.00 0.00 0.00 59.36 58.23 2hgq h GLU 28 Cb 0.70 -0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.94 2hgq h GLU 28 CO 0.00 0.61 0.00 -2.30 -1.00 0.00 0.00 179.01 176.32 2hgq n PRO 29 N -4.08 0.00 -3.76 2.33 -0.02 -1.23 -3.87 135.00 124.37 2hgq n PRO 29 Ca -0.01 0.00 -0.12 0.00 -2.02 0.00 0.00 63.50 61.34 2hgq n PRO 29 Cb 0.44 -1.05 -0.12 0.00 -0.02 0.00 0.00 33.50 32.75 2hgq n PRO 29 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 2hgq s GLY 30 N -1.29 -0.18 0.00 -1.23 0.00 -1.09 -5.16 107.32 98.37 2hgq s GLY 30 Ca 0.00 0.88 0.00 0.00 0.00 0.00 0.00 44.72 45.60 2hgq s GLY 30 CO 0.00 0.92 0.00 0.00 0.00 0.00 0.00 173.10 174.02 2hgq n ALA 31 N 3.49 0.00 -1.29 3.20 0.00 -1.25 -3.96 120.51 120.71 2hgq n ALA 31 Ca -0.18 0.00 -0.12 0.00 0.00 0.00 0.00 53.44 53.14 2hgq n ALA 31 Cb 0.56 0.00 -0.13 0.00 0.00 0.00 0.00 19.45 19.88 2hgq n ALA 31 CO 0.00 0.00 0.00 2.41 0.00 0.00 0.00 177.50 179.91 2hgq n THR 32 N 0.00 0.00 -3.01 0.00 -1.04 0.16 -4.61 114.28 105.78 2hgq n THR 32 Ca 0.00 -0.49 -0.19 0.00 -2.04 0.00 0.00 64.05 61.33 2hgq n THR 32 Cb 0.00 -0.06 0.04 0.00 -1.82 0.00 0.00 70.33 68.49 2hgq n THR 32 CO 0.00 0.00 0.00 -0.69 -0.64 0.00 0.00 175.07 173.74 2hgq s VAL 33 N 0.50 2.45 0.15 12.58 1.01 -0.37 -4.51 120.40 132.20 2hgq s VAL 33 Ca 0.73 -0.98 0.07 0.00 0.00 0.00 0.00 61.98 61.80 2hgq s VAL 33 Cb -0.46 -2.46 -0.04 0.00 0.00 0.00 0.00 36.38 33.42 2hgq s VAL 33 CO 0.31 0.00 -0.15 -1.61 0.00 0.00 0.00 175.10 173.65 2hgq s GLU 34 N -4.57 1.14 -0.10 2.72 8.01 -1.22 -1.03 118.70 123.65 2hgq s GLU 34 Ca 0.60 -1.36 -0.31 0.00 0.01 0.00 0.00 54.97 53.90 2hgq s GLU 34 Cb -0.07 -1.01 0.12 0.00 -4.31 0.00 0.00 34.13 28.85 2hgq s GLU 34 CO 0.37 0.19 1.03 -1.17 0.01 0.00 0.00 175.26 175.69 2hgq s LEU 35 N -2.71 -0.27 0.05 1.80 2.96 -0.52 -4.90 118.68 115.09 2hgq s LEU 35 Ca 0.13 0.04 0.02 0.00 -0.22 0.00 0.00 54.13 54.11 2hgq s LEU 35 Cb -0.04 1.74 -0.04 0.00 0.50 0.00 0.00 46.19 48.35 2hgq s LEU 35 CO 0.04 -0.43 0.07 -2.16 -1.32 0.00 0.00 176.35 172.55 2hgq s PRO 36 N -2.61 2.90 -0.11 0.98 0.04 -1.17 -0.93 135.00 134.10 2hgq s PRO 36 Ca 0.06 -0.64 0.02 0.00 0.04 0.00 0.00 61.00 60.48 2hgq s PRO 36 Cb -0.01 -2.74 -0.01 0.00 0.04 0.00 0.00 34.50 31.78 2hgq s PRO 36 CO -0.06 0.59 -0.17 0.54 0.04 0.00 0.00 177.00 177.94 2hgq s VAL 37 N -1.30 2.73 0.04 -0.36 0.11 0.16 -4.84 120.40 116.95 2hgq s VAL 37 Ca 0.26 -0.79 -0.31 0.00 -2.93 0.00 0.00 61.98 58.22 2hgq s VAL 37 Cb -0.12 -2.11 -0.07 0.00 -1.53 0.00 0.00 36.38 32.55 2hgq s VAL 37 CO 0.18 0.54 1.43 -1.48 -3.33 0.00 0.00 175.10 172.45 2hgq s LEU 38 N 0.22 4.34 0.00 2.54 2.34 -1.26 -1.00 118.68 125.86 2hgq s LEU 38 Ca -0.11 2.22 0.00 0.00 0.06 0.00 0.00 54.13 56.30 2hgq s LEU 38 Cb -0.16 -3.57 0.00 0.00 -0.56 0.00 0.00 46.19 41.90 2hgq s LEU 38 CO 0.06 -0.72 0.00 0.18 -1.06 0.00 0.00 176.35 174.81 2hgq n LEU 39 N 5.01 0.00 0.00 1.48 4.77 -0.59 -4.72 117.00 122.95 2hgq n LEU 39 Ca 0.13 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 56.11 2hgq n LEU 39 Cb 0.43 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.52 2hgq n LEU 39 CO 0.59 -1.07 0.00 0.18 -1.33 0.00 0.00 177.39 175.76 2hgq n LEU 40 N 0.00 0.00 0.00 2.23 4.77 -1.12 -2.83 117.00 120.05 2hgq n LEU 40 Ca 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 56.01 55.98 2hgq n LEU 40 Cb 0.00 0.00 0.00 0.00 -2.33 0.00 0.00 43.42 41.09 2hgq n LEU 40 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.39 176.67 2hgq n GLY 41 N 0.00 0.78 3.63 -0.72 0.00 -1.12 -3.36 105.19 104.40 2hgq n GLY 41 Ca 0.00 -0.70 -0.43 0.00 0.00 0.00 0.00 46.02 44.89 2hgq n GLY 41 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2hgq s GLY 42 N -1.54 1.59 -0.30 -0.02 0.00 -1.18 -1.39 107.32 104.48 2hgq s GLY 42 Ca 0.00 -0.18 -0.14 0.00 0.00 0.00 0.00 44.72 44.40 2hgq s GLY 42 CO 0.00 2.12 0.90 1.85 0.00 0.00 0.00 173.10 177.96 2hgq s GLU 43 N 3.46 0.37 -0.10 2.90 -6.30 -1.26 -0.84 118.70 116.92 2hgq s GLU 43 Ca 0.41 0.93 -0.06 0.00 -2.50 0.00 0.00 54.97 53.76 2hgq s GLU 43 Cb -0.13 0.56 0.04 0.00 0.00 0.00 0.00 34.13 34.60 2hgq s GLU 43 CO 0.15 -0.13 0.25 0.15 0.02 0.00 0.00 175.26 175.70 2hgq s LYS 44 N 2.56 0.22 0.00 4.30 -0.14 -0.13 -3.62 119.74 122.93 2hgq s LYS 44 Ca -0.04 0.51 0.00 0.00 -1.36 0.00 0.00 55.97 55.09 2hgq s LYS 44 Cb -0.08 -0.09 0.00 0.00 -1.68 0.00 0.00 37.83 35.98 2hgq s LYS 44 CO -0.18 -0.15 0.00 2.41 -0.76 0.00 0.00 175.35 176.67 2hgq n THR 45 N 4.08 0.00 0.00 2.17 -1.04 -1.26 -1.61 114.28 116.62 2hgq n THR 45 Ca -0.24 0.00 0.00 0.00 -2.04 0.00 0.00 64.05 61.77 2hgq n THR 45 Cb 0.54 0.00 0.00 0.00 -1.82 0.00 0.00 70.33 69.05 2hgq n THR 45 CO 0.00 0.00 0.00 0.52 -0.64 0.00 0.00 175.07 174.95 2hgq n VAL 46 N -0.46 0.00 -2.28 12.58 0.31 -1.26 -4.87 118.33 122.36 2hgq n VAL 46 Ca 0.00 0.00 -0.40 0.00 -0.01 0.00 0.00 64.34 63.93 2hgq n VAL 46 Cb 0.00 0.00 -0.03 0.00 -0.91 0.00 0.00 33.84 32.90 2hgq n VAL 46 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 2hgq s VAL 47 N 0.00 3.60 -0.12 2.52 1.01 -0.64 -4.96 120.40 121.81 2hgq s VAL 47 Ca 0.00 0.43 0.03 0.00 0.00 0.00 0.00 61.98 62.44 2hgq s VAL 47 Cb 0.00 -4.32 0.00 0.00 0.00 0.00 0.00 36.38 32.06 2hgq s VAL 47 CO 0.00 -1.19 -0.23 -0.83 0.00 0.00 0.00 175.10 172.86 2hgq s GLY 48 N 5.69 1.35 0.00 4.51 0.00 -1.26 -0.96 107.32 116.65 2hgq s GLY 48 Ca 0.55 -1.03 0.00 0.00 0.00 0.00 0.00 44.72 44.25 2hgq s GLY 48 CO 0.22 -0.18 0.00 -1.30 0.00 0.00 0.00 173.10 171.84 2hgq n THR 49 N 3.79 0.00 0.00 0.90 -2.24 -0.02 -4.99 114.28 111.71 2hgq n THR 49 Ca -0.19 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.59 2hgq n THR 49 Cb 0.52 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.75 2hgq n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 2hgq n PRO 50 N -0.02 0.00 0.04 -0.78 -0.01 -1.26 -3.08 135.00 129.89 2hgq n PRO 50 Ca 0.00 0.00 0.13 0.00 -0.01 0.00 0.00 63.50 63.62 2hgq n PRO 50 Cb 0.00 0.00 0.33 0.00 -0.01 0.00 0.00 33.50 33.82 2hgq n PRO 50 CO 0.00 0.00 0.00 0.28 -0.01 0.00 0.00 175.50 175.77 2hgq n VAL 51 N 0.03 0.23 0.15 -1.45 0.31 -1.26 -1.59 118.33 114.74 2hgq n VAL 51 Ca 0.00 -0.14 -0.06 0.00 -0.01 0.00 0.00 64.34 64.13 2hgq n VAL 51 Cb 0.00 -0.18 -0.03 0.00 -0.91 0.00 0.00 33.84 32.72 2hgq n VAL 51 CO 0.00 0.00 0.00 0.58 -1.32 0.00 0.00 176.83 176.09 2hgq h VAL 52 N 0.00 0.00 -0.96 2.52 2.07 -1.96 0.11 116.25 118.03 2hgq h VAL 52 Ca 0.00 -0.04 0.17 0.00 0.82 0.00 0.00 66.70 67.65 2hgq h VAL 52 Cb 0.63 0.00 -0.08 0.00 -1.52 0.00 0.00 31.29 30.31 2hgq h VAL 52 CO 0.00 0.00 0.60 -0.33 0.02 0.00 0.00 177.57 177.86 2hgq h GLU 53 N -0.42 0.67 -0.44 1.57 3.07 -1.88 1.77 114.58 118.92 2hgq h GLU 53 Ca -0.04 -0.04 0.09 0.00 -0.50 0.00 0.00 59.36 58.87 2hgq h GLU 53 Cb 0.29 -0.15 -0.09 0.00 -0.84 0.00 0.00 28.75 27.96 2hgq h GLU 53 CO 0.06 0.44 -0.21 0.78 -1.40 0.00 0.00 179.01 178.69 2hgq h GLY 54 N 0.69 0.10 0.30 -3.84 0.00 -0.85 0.48 103.07 99.95 2hgq h GLY 54 Ca 0.51 0.27 0.18 0.00 0.00 0.00 0.00 47.33 48.30 2hgq h GLY 54 CO -0.27 -0.20 0.60 0.00 0.00 0.00 0.00 176.54 176.66 2hgq h ALA 55 N 1.17 1.95 -2.20 3.60 0.00 0.53 -2.87 119.26 121.44 2hgq h ALA 55 Ca 0.21 0.03 -0.57 0.00 0.00 0.00 0.00 54.91 54.58 2hgq h ALA 55 Cb 0.45 -0.07 -0.41 0.00 0.00 0.00 0.00 17.79 17.75 2hgq h ALA 55 CO -0.52 -0.25 -0.75 -1.13 0.00 0.00 0.00 179.25 176.59 2hgq n SER 56 N -4.60 3.39 0.00 0.00 3.41 0.15 -4.84 113.62 111.13 2hgq n SER 56 Ca 0.20 -3.44 0.00 0.00 -0.26 0.00 0.00 58.87 55.37 2hgq n SER 56 Cb 0.60 -0.60 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 2hgq n SER 56 CO 0.00 0.00 0.00 0.52 -0.16 0.00 0.00 175.04 175.40 2hgq n VAL 57 N 0.24 0.00 -0.81 -3.33 0.31 -0.10 -4.81 118.33 109.83 2hgq n VAL 57 Ca 0.29 0.00 -0.33 0.00 -0.01 0.00 0.00 64.34 64.29 2hgq n VAL 57 Cb 0.45 0.00 0.12 0.00 -0.91 0.00 0.00 33.84 33.50 2hgq n VAL 57 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 2hgq n VAL 58 N 0.00 0.00 -4.23 2.52 0.31 -1.26 -4.66 118.33 111.01 2hgq n VAL 58 Ca 0.00 -0.24 -0.13 0.00 -0.01 0.00 0.00 64.34 63.96 2hgq n VAL 58 Cb 0.00 -0.54 -0.10 0.00 -0.91 0.00 0.00 33.84 32.29 2hgq n VAL 58 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2hgq s ALA 59 N -2.33 1.30 0.42 3.52 0.00 -1.26 -1.54 121.76 121.87 2hgq s ALA 59 Ca 0.54 -1.67 0.05 0.00 0.00 0.00 0.00 51.96 50.89 2hgq s ALA 59 Cb -0.19 0.95 -0.06 0.00 0.00 0.00 0.00 23.12 23.82 2hgq s ALA 59 CO 0.69 -0.46 0.02 -2.00 0.00 0.00 0.00 175.76 174.01 2hgq s GLU 60 N -4.03 1.96 0.13 0.00 2.56 -0.17 -4.85 118.70 114.31 2hgq s GLU 60 Ca 0.31 -2.15 -0.15 0.00 0.00 0.00 0.00 54.97 52.98 2hgq s GLU 60 Cb 0.07 -1.43 0.03 0.00 2.00 0.00 0.00 34.13 34.81 2hgq s GLU 60 CO 0.08 -0.17 0.40 0.08 -0.56 0.00 0.00 175.26 175.09 2hgq s VAL 61 N -2.88 0.07 0.32 3.70 1.01 -0.57 -0.67 120.40 121.38 2hgq s VAL 61 Ca 0.28 -0.68 0.03 0.00 0.00 0.00 0.00 61.98 61.61 2hgq s VAL 61 Cb 0.07 -1.27 -0.04 0.00 0.00 0.00 0.00 36.38 35.15 2hgq s VAL 61 CO 0.14 -0.31 0.12 -0.76 0.00 0.00 0.00 175.10 174.29 2hgq s LEU 62 N -2.82 1.81 -0.18 3.92 1.43 -0.10 -0.74 118.68 122.00 2hgq s LEU 62 Ca 0.05 -1.51 0.01 0.00 -1.03 0.00 0.00 54.13 51.65 2hgq s LEU 62 Cb 0.02 -0.00 0.02 0.00 0.03 0.00 0.00 46.19 46.26 2hgq s LEU 62 CO -0.10 -0.81 -0.17 -0.83 0.23 0.00 0.00 176.35 174.66 2hgq s GLY 63 N -3.42 1.34 0.21 -3.19 0.00 -0.34 -1.44 107.32 100.48 2hgq s GLY 63 Ca 0.34 -1.18 -0.02 0.00 0.00 0.00 0.00 44.72 43.86 2hgq s GLY 63 CO 0.16 0.38 0.18 -2.38 0.00 0.00 0.00 173.10 171.44 2hgq s HIS 64 N 1.33 1.08 0.01 1.90 -3.43 -0.20 -0.98 115.29 115.00 2hgq s HIS 64 Ca 0.04 -1.31 -0.01 0.00 -0.80 0.00 0.00 55.06 52.98 2hgq s HIS 64 Cb -0.14 -0.47 0.00 0.00 -1.43 0.00 0.00 32.58 30.54 2hgq s HIS 64 CO -0.12 -0.69 0.04 0.41 -2.00 0.00 0.00 174.74 172.39 2hgq n GLY 65 N -0.29 1.08 5.68 -1.38 0.00 -0.14 0.37 105.19 110.52 2hgq n GLY 65 Ca 0.02 -0.90 0.00 0.00 0.00 0.00 0.00 46.02 45.13 2hgq n GLY 65 CO 0.00 0.00 0.00 -0.96 0.00 0.00 0.00 173.32 172.36 2hgq n ARG 66 N -0.03 0.00 0.00 1.61 1.85 -1.26 -0.62 116.66 118.21 2hgq n ARG 66 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.85 2hgq n ARG 66 Cb 0.02 0.00 0.00 0.00 -1.05 0.00 0.00 32.46 31.43 2hgq n ARG 66 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 2hgq n GLY 67 N 0.00 2.30 0.11 2.89 0.00 -0.55 -4.76 105.19 105.19 2hgq n GLY 67 Ca 0.00 -0.79 0.00 0.00 0.00 0.00 0.00 46.02 45.23 2hgq n GLY 67 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 2hgq n LYS 68 N 0.00 0.00 0.00 1.61 4.76 -1.24 -0.72 118.16 122.57 2hgq n LYS 68 Ca 0.00 0.00 0.00 0.00 -2.87 0.00 0.00 58.31 55.44 2hgq n LYS 68 Cb 0.00 0.00 0.00 0.00 -1.84 0.00 0.00 35.03 33.19 2hgq n LYS 68 CO 0.00 0.00 0.00 1.17 -1.37 0.00 0.00 177.40 177.20 2hgq n LYS 69 N 0.15 0.00 -2.62 1.97 4.81 -0.66 -4.96 118.16 116.85 2hgq n LYS 69 Ca 0.00 0.00 -0.41 0.00 -0.87 0.00 0.00 58.31 57.03 2hgq n LYS 69 Cb 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 35.03 35.01 2hgq n LYS 69 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 2hgq s ILE 70 N -3.77 4.14 -0.42 3.15 1.01 -1.24 -0.94 121.20 123.12 2hgq s ILE 70 Ca 0.00 1.83 0.04 0.00 0.00 0.00 0.00 60.65 62.53 2hgq s ILE 70 Cb 0.00 -4.17 0.45 0.00 0.01 0.00 0.00 42.46 38.74 2hgq s ILE 70 CO 0.00 0.31 1.40 0.18 0.00 0.00 0.00 174.94 176.83 2hgq n LEU 71 N 2.49 5.62 0.00 2.97 4.77 -0.37 -4.84 117.00 127.64 2hgq n LEU 71 Ca 0.02 -4.74 0.00 0.00 -0.03 0.00 0.00 56.01 51.27 2hgq n LEU 71 Cb 0.47 -0.53 0.00 0.00 -2.33 0.00 0.00 43.42 41.03 2hgq n LEU 71 CO 0.52 1.98 0.00 0.52 -1.33 0.00 0.00 177.39 179.08 2hgq n VAL 72 N -0.71 0.00 -1.57 4.08 0.31 -1.26 -4.94 118.33 114.25 2hgq n VAL 72 Ca 0.48 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 64.81 2hgq n VAL 72 Cb 0.81 0.00 0.00 0.00 -0.91 0.00 0.00 33.84 33.74 2hgq n VAL 72 CO 0.00 0.00 0.00 -1.54 -1.32 0.00 0.00 176.83 173.97 2hgq n SER 73 N 1.66 -6.76 -4.42 4.52 3.41 -1.26 -2.07 113.62 108.70 2hgq n SER 73 Ca 0.00 1.02 -0.20 0.00 -0.26 0.00 0.00 58.87 59.43 2hgq n SER 73 Cb 0.00 -4.28 -0.10 0.00 -0.26 0.00 0.00 64.21 59.56 2hgq n SER 73 CO 0.00 0.00 0.00 -0.54 -0.16 0.00 0.00 175.04 174.34 2hgq s LYS 74 N -3.21 1.60 -0.15 4.33 -0.14 -1.26 -0.85 119.74 120.07 2hgq s LYS 74 Ca 0.00 -1.88 -0.05 0.00 -1.36 0.00 0.00 55.97 52.68 2hgq s LYS 74 Cb 0.00 -0.72 0.07 0.00 -1.68 0.00 0.00 37.83 35.50 2hgq s LYS 74 CO 0.00 -0.22 0.28 -0.06 -0.76 0.00 0.00 175.35 174.60 2hgq s PHE 75 N -3.40 -0.47 -0.23 3.18 0.40 0.28 -4.93 117.98 112.80 2hgq s PHE 75 Ca 0.37 0.97 -0.07 0.00 -0.60 0.00 0.00 56.93 57.60 2hgq s PHE 75 Cb 0.08 -0.02 -0.03 0.00 0.51 0.00 0.00 43.02 43.56 2hgq s PHE 75 CO 0.15 -0.40 0.07 0.15 0.70 0.00 0.00 175.22 175.89 2hgq s LYS 76 N 2.44 3.75 -0.56 0.44 1.02 -1.26 -0.87 119.74 124.71 2hgq s LYS 76 Ca 0.02 -0.44 -0.22 0.00 0.02 0.00 0.00 55.97 55.35 2hgq s LYS 76 Cb -0.12 -3.31 0.05 0.00 -0.52 0.00 0.00 37.83 33.93 2hgq s LYS 76 CO -0.10 -0.06 0.84 0.00 -0.92 0.00 0.00 175.35 175.11 2hgq s ALA 77 N 1.29 3.23 0.05 5.17 0.00 0.90 -4.88 121.76 127.52 2hgq s ALA 77 Ca 0.05 -1.54 -0.03 0.00 0.00 0.00 0.00 51.96 50.44 2hgq s ALA 77 Cb -0.15 -3.64 -0.03 0.00 0.00 0.00 0.00 23.12 19.31 2hgq s ALA 77 CO 0.04 -2.34 0.04 -1.59 0.00 0.00 0.00 175.76 171.90 2hgq s LYS 78 N 3.53 0.62 -0.04 0.00 -2.85 -1.25 -0.71 119.74 119.04 2hgq s LYS 78 Ca 0.24 -1.01 -0.03 0.00 -1.00 0.00 0.00 55.97 54.16 2hgq s LYS 78 Cb -0.16 0.23 0.02 0.00 -2.06 0.00 0.00 37.83 35.86 2hgq s LYS 78 CO 0.15 -0.14 0.10 0.14 0.10 0.00 0.00 175.35 175.70 2hgq s VAL 79 N -3.39 -0.02 0.34 1.79 -7.23 0.11 -4.96 120.40 107.04 2hgq s VAL 79 Ca 0.02 0.06 0.13 0.00 -1.81 0.00 0.00 61.98 60.38 2hgq s VAL 79 Cb 0.04 -0.16 0.33 0.00 0.56 0.00 0.00 36.38 37.15 2hgq s VAL 79 CO -0.08 0.03 1.65 0.06 -0.31 0.00 0.00 175.10 176.44 2hgq h GLN 80 N 6.41 0.26 0.00 4.82 3.07 -2.02 -0.06 115.11 127.59 2hgq h GLN 80 Ca -0.31 -0.02 0.00 0.00 0.09 0.00 0.00 58.65 58.42 2hgq h GLN 80 Cb 1.18 -0.06 0.00 0.00 0.08 0.00 0.00 27.48 28.68 2hgq h GLN 80 CO 0.45 0.17 0.80 1.88 0.09 0.00 0.00 178.83 182.22 2hgq h TYR 81 N 0.27 0.00 0.00 0.06 -1.99 -2.06 -3.41 116.97 109.84 2hgq h TYR 81 Ca 0.72 0.00 0.00 0.00 2.00 0.00 0.00 58.73 61.45 2hgq h TYR 81 Cb 1.65 0.00 0.00 0.00 2.00 0.00 0.00 36.73 40.38 2hgq h TYR 81 CO -0.06 0.00 0.00 0.54 -0.00 0.00 0.00 178.16 178.64 2hgq n ARG 82 N -2.04 0.00 -3.54 4.88 1.74 -0.15 -5.19 116.66 112.36 2hgq n ARG 82 Ca -0.00 0.00 -0.08 0.00 -0.77 0.00 0.00 57.85 57.00 2hgq n ARG 82 Cb 0.80 0.00 -0.02 0.00 -1.02 0.00 0.00 32.46 32.21 2hgq n ARG 82 CO 0.00 0.00 0.00 0.50 -1.52 0.00 0.00 177.63 176.61 2hgq s ARG 83 N 0.02 0.66 -0.29 5.56 3.00 -0.52 -4.98 118.95 122.40 2hgq s ARG 83 Ca 0.00 -0.19 -0.15 0.00 -1.00 0.00 0.00 55.73 54.38 2hgq s ARG 83 Cb 0.00 0.31 0.14 0.00 0.00 0.00 0.00 34.95 35.39 2hgq s ARG 83 CO 0.00 -0.28 0.90 -1.59 0.00 0.00 0.00 175.30 174.33 2hgq s LYS 84 N -2.66 0.43 -0.08 5.12 0.00 -1.25 -0.71 119.74 120.59 2hgq s LYS 84 Ca 0.05 0.83 -0.07 0.00 0.00 0.00 0.00 55.97 56.79 2hgq s LYS 84 Cb -0.01 0.23 0.03 0.00 0.00 0.00 0.00 37.83 38.08 2hgq s LYS 84 CO -0.07 -0.11 0.21 -1.59 0.00 0.00 0.00 175.35 173.80 2hgq s LYS 85 N 1.75 0.23 0.14 1.78 -2.85 0.11 -4.94 119.74 115.96 2hgq s LYS 85 Ca -0.08 0.34 -0.11 0.00 -1.00 0.00 0.00 55.97 55.12 2hgq s LYS 85 Cb -0.05 0.06 0.00 0.00 -2.06 0.00 0.00 37.83 35.78 2hgq s LYS 85 CO -0.17 -0.06 0.30 0.20 0.10 0.00 0.00 175.35 175.73 2hgq s GLY 86 N 0.38 0.18 0.34 0.59 0.00 -1.26 -0.07 107.32 107.48 2hgq s GLY 86 Ca -0.02 -0.60 0.08 0.00 0.00 0.00 0.00 44.72 44.18 2hgq s GLY 86 CO -0.02 -0.68 0.28 0.30 0.00 0.00 0.00 173.10 172.99 2hgq s HIS 87 N -3.90 1.79 -0.04 1.90 3.76 -0.05 -4.89 115.29 113.87 2hgq s HIS 87 Ca 0.10 -1.67 -0.08 0.00 -0.15 0.00 0.00 55.06 53.26 2hgq s HIS 87 Cb 0.03 -0.74 -0.05 0.00 1.11 0.00 0.00 32.58 32.94 2hgq s HIS 87 CO -0.05 -0.87 0.24 0.50 -0.85 0.00 0.00 174.74 173.71 2hgq s ARG 88 N -3.42 3.58 -0.53 1.40 3.52 -1.26 -0.56 118.95 121.68 2hgq s ARG 88 Ca 0.40 -0.03 -0.26 0.00 -0.13 0.00 0.00 55.73 55.72 2hgq s ARG 88 Cb 0.02 -3.14 -0.08 0.00 -1.56 0.00 0.00 34.95 30.19 2hgq s ARG 88 CO 0.28 0.70 2.42 0.94 -0.81 0.00 0.00 175.30 178.84 2hgq n GLN 89 N 1.53 0.98 -3.36 5.12 7.27 -0.03 -4.96 117.38 123.94 2hgq n GLN 89 Ca -0.15 -0.10 -0.43 0.00 0.07 0.00 0.00 57.00 56.39 2hgq n GLN 89 Cb 0.53 -3.47 -0.09 0.00 2.41 0.00 0.00 30.24 29.62 2hgq n GLN 89 CO 0.00 0.00 0.00 -1.25 0.07 0.00 0.00 177.06 175.88 2hgq s PRO 90 N 8.37 3.06 -0.07 3.69 0.04 -1.26 -1.24 135.00 147.59 2hgq s PRO 90 Ca 0.98 -0.85 -0.16 0.00 0.04 0.00 0.00 61.00 61.01 2hgq s PRO 90 Cb -0.17 -3.98 0.03 0.00 0.04 0.00 0.00 34.50 30.42 2hgq s PRO 90 CO 0.24 -0.84 0.37 0.71 0.04 0.00 0.00 177.00 177.52 2hgq s TYR 91 N 2.01 -0.32 0.00 0.56 1.51 -0.11 -4.92 117.35 116.07 2hgq s TYR 91 Ca 0.10 0.65 0.00 0.00 -1.01 0.00 0.00 57.07 56.81 2hgq s TYR 91 Cb -0.18 0.14 0.00 0.00 -0.11 0.00 0.00 41.96 41.81 2hgq s TYR 91 CO 0.12 -0.33 0.00 -2.37 -1.11 0.00 0.00 175.55 171.86 2hgq n THR 92 N 1.89 0.00 -3.59 -0.71 5.66 -1.25 -1.66 114.28 114.62 2hgq n THR 92 Ca -0.18 0.00 -0.11 0.00 -3.05 0.00 0.00 64.05 60.71 2hgq n THR 92 Cb 0.57 0.00 -0.06 0.00 -1.55 0.00 0.00 70.33 69.29 2hgq n THR 92 CO 0.00 0.00 0.00 -1.83 -3.05 0.00 0.00 175.07 170.19 2hgq s GLU 93 N -2.00 0.64 0.21 1.09 4.04 0.10 -3.80 118.70 118.98 2hgq s GLU 93 Ca 0.00 0.37 -0.30 0.00 0.04 0.00 0.00 54.97 55.08 2hgq s GLU 93 Cb 0.00 0.31 -0.09 0.00 0.02 0.00 0.00 34.13 34.37 2hgq s GLU 93 CO 0.00 -0.16 1.20 -0.51 -1.84 0.00 0.00 175.26 173.95 2hgq s LEU 94 N -0.58 4.46 0.14 1.83 1.43 -1.26 -1.48 118.68 123.24 2hgq s LEU 94 Ca -0.01 2.28 -0.06 0.00 -1.03 0.00 0.00 54.13 55.31 2hgq s LEU 94 Cb -0.02 -3.61 -0.06 0.00 0.03 0.00 0.00 46.19 42.53 2hgq s LEU 94 CO 0.00 -0.35 0.39 -0.76 0.23 0.00 0.00 176.35 175.86 2hgq s LEU 95 N -0.55 4.27 -0.00 1.79 1.43 0.21 -4.62 118.68 121.20 2hgq s LEU 95 Ca 0.51 0.64 -0.18 0.00 -1.03 0.00 0.00 54.13 54.07 2hgq s LEU 95 Cb -0.33 -3.30 -0.06 0.00 0.03 0.00 0.00 46.19 42.53 2hgq s LEU 95 CO 0.39 0.05 0.52 0.27 0.23 0.00 0.00 176.35 177.81 2hgq s ILE 96 N -1.64 4.95 -0.31 -0.59 -5.25 -1.26 -0.97 121.20 116.13 2hgq s ILE 96 Ca 0.41 1.07 -0.05 0.00 -0.99 0.00 0.00 60.65 61.09 2hgq s ILE 96 Cb -0.12 -3.84 0.03 0.00 2.95 0.00 0.00 42.46 41.48 2hgq s ILE 96 CO 0.23 0.48 0.05 -0.54 -1.79 0.00 0.00 174.94 173.38 2hgq s LYS 97 N -0.52 2.72 0.09 0.37 3.01 -0.15 -2.99 119.74 122.28 2hgq s LYS 97 Ca 0.27 -1.09 -0.31 0.00 -1.01 0.00 0.00 55.97 53.84 2hgq s LYS 97 Cb -0.18 -3.32 -0.10 0.00 -1.01 0.00 0.00 37.83 33.23 2hgq s LYS 97 CO 0.15 -0.57 1.90 -1.21 0.51 0.00 0.00 175.35 176.13 2hgq s GLU 98 N 1.38 4.14 -0.42 1.68 2.02 -1.21 -1.20 118.70 125.09 2hgq s GLU 98 Ca -0.01 2.62 -0.07 0.00 0.02 0.00 0.00 54.97 57.53 2hgq s GLU 98 Cb -0.19 -3.84 0.10 0.00 0.10 0.00 0.00 34.13 30.31 2hgq s GLU 98 CO 0.01 -0.90 0.25 0.42 0.02 0.00 0.00 175.26 175.06 2hgq s ILE 99 N 3.48 3.83 0.00 -1.63 1.01 0.08 -4.64 121.20 123.33 2hgq s ILE 99 Ca 0.84 -1.72 0.00 0.00 0.00 0.00 0.00 60.65 59.78 2hgq s ILE 99 Cb -0.45 -3.47 0.00 0.00 0.01 0.00 0.00 42.46 38.55 2hgq s ILE 99 CO 0.39 -0.61 0.00 0.54 0.00 0.00 0.00 174.94 175.26 2hgq n ARG 100 N 4.79 3.24 0.00 2.79 5.12 -1.26 -1.51 116.66 129.83 2hgq n ARG 100 Ca -0.07 0.00 0.00 0.00 -1.93 0.00 0.00 57.85 55.85 2hgq n ARG 100 Cb 0.42 0.00 0.00 0.00 -1.16 0.00 0.00 32.46 31.72 2hgq n ARG 100 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11