#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qux s LYS 2 N 0.00 4.26 0.05 -1.46 1.02 -1.26 -4.87 119.74 117.49 2qux s LYS 2 Ca 0.00 0.91 0.03 0.00 0.02 0.00 0.00 55.97 56.94 2qux s LYS 2 Cb 0.00 -2.80 -0.02 0.00 -0.52 0.00 0.00 37.83 34.49 2qux s LYS 2 CO 0.00 0.34 -0.10 0.95 -0.92 0.00 0.00 175.35 175.61 2qux s THR 3 N -1.61 0.79 -0.07 2.17 -4.23 -1.26 -0.88 115.64 110.54 2qux s THR 3 Ca 0.46 -1.12 -0.00 0.00 -1.18 0.00 0.00 61.69 59.85 2qux s THR 3 Cb -0.16 -0.80 -0.03 0.00 1.34 0.00 0.00 72.50 72.85 2qux s THR 3 CO 0.21 -0.27 -0.03 -0.63 -0.54 0.00 0.00 174.62 173.35 2qux s ILE 4 N -1.24 4.02 -0.28 2.99 1.01 -0.65 -5.01 121.20 122.03 2qux s ILE 4 Ca -0.06 -0.37 -0.02 0.00 0.00 0.00 0.00 60.65 60.20 2qux s ILE 4 Cb -0.09 -2.67 0.03 0.00 0.01 0.00 0.00 42.46 39.74 2qux s ILE 4 CO 0.01 0.59 -0.01 -0.69 0.00 0.00 0.00 174.94 174.84 2qux s VAL 5 N -0.86 3.08 0.46 2.92 1.01 -1.26 -0.79 120.40 124.97 2qux s VAL 5 Ca 0.13 -1.15 -0.01 0.00 0.00 0.00 0.00 61.98 60.95 2qux s VAL 5 Cb -0.11 -2.67 -0.01 0.00 0.00 0.00 0.00 36.38 33.60 2qux s VAL 5 CO 0.02 0.04 0.70 -0.76 0.00 0.00 0.00 175.10 175.10 2qux s LEU 6 N 1.32 3.62 -0.20 3.92 1.43 0.26 -4.92 118.68 124.11 2qux s LEU 6 Ca -0.02 0.42 -0.05 0.00 -1.03 0.00 0.00 54.13 53.46 2qux s LEU 6 Cb -0.18 -3.30 0.10 0.00 0.03 0.00 0.00 46.19 42.84 2qux s LEU 6 CO -0.02 -0.71 0.34 -0.55 0.23 0.00 0.00 176.35 175.64 2qux s SER 7 N -4.20 0.30 -0.22 2.29 0.15 -1.26 -0.28 113.70 110.47 2qux s SER 7 Ca 0.48 0.46 0.00 0.00 0.70 0.00 0.00 55.95 57.60 2qux s SER 7 Cb -0.10 0.97 0.06 0.00 -1.71 0.00 0.00 66.02 65.23 2qux s SER 7 CO 0.39 -0.27 -0.05 -0.69 1.20 0.00 0.00 173.24 173.82 2qux s VAL 8 N 2.50 1.43 0.00 4.45 1.01 -0.39 -5.02 120.40 124.38 2qux s VAL 8 Ca 0.05 -1.11 0.00 0.00 0.00 0.00 0.00 61.98 60.92 2qux s VAL 8 Cb -0.14 -1.69 0.00 0.00 0.00 0.00 0.00 36.38 34.55 2qux s VAL 8 CO -0.13 -0.07 0.00 0.61 0.00 0.00 0.00 175.10 175.51 2qux n GLY 9 N 4.72 2.25 0.11 4.51 0.00 -1.26 -2.41 105.19 113.11 2qux n GLY 9 Ca -0.12 -0.35 -0.17 0.00 0.00 0.00 0.00 46.02 45.38 2qux n GLY 9 CO 0.00 0.00 0.00 0.83 0.00 0.00 0.00 173.32 174.15 2qux h GLU 10 N 0.00 0.26 -6.44 1.61 5.08 -2.04 -3.47 114.58 109.58 2qux h GLU 10 Ca 0.00 -0.44 -0.54 0.00 -1.00 0.00 0.00 59.36 57.38 2qux h GLU 10 Cb 0.00 0.16 0.01 0.00 0.50 0.00 0.00 28.75 29.42 2qux h GLU 10 CO 0.00 1.14 0.75 0.00 -1.00 0.00 0.00 179.01 179.90 2qux s ALA 11 N -2.62 3.55 0.21 3.43 0.00 -1.01 -5.03 121.76 120.28 2qux s ALA 11 Ca -0.08 0.94 -0.02 0.00 0.00 0.00 0.00 51.96 52.80 2qux s ALA 11 Cb 0.07 -3.55 -0.05 0.00 0.00 0.00 0.00 23.12 19.59 2qux s ALA 11 CO 0.86 -0.74 0.42 0.95 0.00 0.00 0.00 175.76 177.24 2qux s THR 12 N 1.80 5.17 -0.16 0.00 -4.23 -1.26 -1.26 115.64 115.70 2qux s THR 12 Ca 0.63 -0.24 -0.01 0.00 -1.18 0.00 0.00 61.69 60.89 2qux s THR 12 Cb -0.33 -3.72 0.04 0.00 1.34 0.00 0.00 72.50 69.84 2qux s THR 12 CO 0.28 -0.17 -0.02 -0.13 -0.54 0.00 0.00 174.62 174.03 2qux s ARG 13 N -3.28 1.12 -0.44 3.99 1.81 0.62 -4.97 118.95 117.81 2qux s ARG 13 Ca 0.40 -0.41 -0.09 0.00 -1.72 0.00 0.00 55.73 53.90 2qux s ARG 13 Cb -0.11 -1.89 0.09 0.00 -0.45 0.00 0.00 34.95 32.59 2qux s ARG 13 CO 0.29 -0.47 0.29 0.99 -0.68 0.00 0.00 175.30 175.71 2qux s THR 14 N 1.73 4.18 0.03 0.02 2.01 -1.26 -0.57 115.64 121.78 2qux s THR 14 Ca 0.01 -1.55 -0.18 0.00 0.31 0.00 0.00 61.69 60.27 2qux s THR 14 Cb -0.15 -3.64 -0.06 0.00 0.01 0.00 0.00 72.50 68.66 2qux s THR 14 CO -0.07 -0.60 0.51 -0.76 -0.69 0.00 0.00 174.62 173.01 2qux s LEU 15 N 1.39 4.49 -0.01 4.42 1.43 0.03 -4.32 118.68 126.11 2qux s LEU 15 Ca 0.04 1.13 0.05 0.00 -1.03 0.00 0.00 54.13 54.33 2qux s LEU 15 Cb -0.24 -2.78 -0.01 0.00 0.03 0.00 0.00 46.19 43.18 2qux s LEU 15 CO 0.01 0.27 -0.18 -0.89 0.23 0.00 0.00 176.35 175.79 2qux s THR 16 N -0.95 1.39 0.40 5.49 2.01 -0.12 -1.63 115.64 122.23 2qux s THR 16 Ca 0.27 -0.78 -0.25 0.00 0.31 0.00 0.00 61.69 61.25 2qux s THR 16 Cb -0.18 -1.16 -0.09 0.00 0.01 0.00 0.00 72.50 71.08 2qux s THR 16 CO 0.17 0.37 1.11 -0.70 -0.69 0.00 0.00 174.62 174.88 2qux s GLU 17 N -0.47 4.09 0.01 4.92 2.12 -0.06 -1.03 118.70 128.27 2qux s GLU 17 Ca 0.07 1.68 0.00 0.00 0.36 0.00 0.00 54.97 57.08 2qux s GLU 17 Cb -0.07 -2.60 0.00 0.00 0.26 0.00 0.00 34.13 31.72 2qux s GLU 17 CO -0.00 -0.25 0.00 -0.89 -0.54 0.00 0.00 175.26 173.58 2qux n ILE 18 N -0.02 0.09 -4.05 -3.70 2.08 -0.05 -4.82 119.36 108.89 2qux n ILE 18 Ca 0.05 0.03 -0.10 0.00 0.56 0.00 0.00 62.75 63.29 2qux n ILE 18 Cb 0.48 -1.43 -0.07 0.00 -0.75 0.00 0.00 39.64 37.87 2qux n ILE 18 CO 0.00 0.00 0.00 -1.10 0.56 0.00 0.00 176.55 176.01 2qux s GLN 19 N -2.00 1.39 0.20 0.38 -1.52 -1.24 -5.02 119.66 111.86 2qux s GLN 19 Ca 0.00 -1.35 -0.23 0.00 -1.95 0.00 0.00 55.36 51.83 2qux s GLN 19 Cb 0.00 0.40 0.06 0.00 -0.22 0.00 0.00 33.01 33.25 2qux s GLN 19 CO 0.00 -0.54 0.94 -1.54 -0.25 0.00 0.00 175.29 173.90 2qux s SER 20 N -3.05 -0.11 0.00 5.90 1.04 -1.26 -1.68 113.70 114.53 2qux s SER 20 Ca 0.27 -0.60 0.00 0.00 0.48 0.00 0.00 55.95 56.10 2qux s SER 20 Cb 0.02 0.56 0.00 0.00 0.10 0.00 0.00 66.02 66.70 2qux s SER 20 CO 0.09 -1.07 0.00 0.35 0.98 0.00 0.00 173.24 173.58 2qux n THR 21 N -0.54 0.00 0.00 2.02 -2.24 -1.26 -5.00 114.28 107.26 2qux n THR 21 Ca -0.05 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.73 2qux n THR 21 Cb 0.60 -0.04 0.00 0.00 -2.10 0.00 0.00 70.33 68.80 2qux n THR 21 CO 0.00 0.00 0.00 0.54 -0.57 0.00 0.00 175.07 175.04 2qux n ARG 24 N -1.69 0.00 -3.78 -0.78 5.12 -1.26 -5.11 116.66 109.16 2qux n ARG 24 Ca 0.00 0.00 -0.13 0.00 -1.93 0.00 0.00 57.85 55.79 2qux n ARG 24 Cb 0.00 0.00 -0.13 0.00 -1.16 0.00 0.00 32.46 31.17 2qux n ARG 24 CO 0.00 0.00 0.00 -0.65 -1.93 0.00 0.00 177.63 175.05 2qux s GLN 25 N -4.86 0.20 -0.14 5.56 -0.21 -0.14 -4.94 119.66 115.13 2qux s GLN 25 Ca 0.00 0.34 0.02 0.00 0.02 0.00 0.00 55.36 55.74 2qux s GLN 25 Cb 0.00 0.02 0.01 0.00 1.00 0.00 0.00 33.01 34.04 2qux s GLN 25 CO 0.00 -0.07 -0.20 0.42 -2.12 0.00 0.00 175.29 173.31 2qux s ILE 26 N 0.49 1.94 0.20 1.08 1.01 -0.68 -1.07 121.20 124.17 2qux s ILE 26 Ca -0.03 -0.91 0.08 0.00 0.00 0.00 0.00 60.65 59.79 2qux s ILE 26 Cb -0.05 -1.73 -0.04 0.00 0.01 0.00 0.00 42.46 40.65 2qux s ILE 26 CO -0.02 0.53 0.02 -0.36 0.00 0.00 0.00 174.94 175.10 2qux s PHE 27 N 0.89 2.83 -0.17 3.97 0.40 -0.07 -0.87 117.98 124.97 2qux s PHE 27 Ca -0.06 -0.15 -0.12 0.00 -0.60 0.00 0.00 56.93 56.00 2qux s PHE 27 Cb -0.15 -1.34 0.05 0.00 0.51 0.00 0.00 43.02 42.09 2qux s PHE 27 CO -0.03 0.54 0.42 -2.00 0.70 0.00 0.00 175.22 174.86 2qux s GLU 28 N -3.19 0.45 -0.64 0.44 2.12 -0.20 -1.89 118.70 115.78 2qux s GLU 28 Ca 0.29 0.71 -0.27 0.00 0.36 0.00 0.00 54.97 56.06 2qux s GLU 28 Cb -0.08 0.10 0.02 0.00 0.26 0.00 0.00 34.13 34.42 2qux s GLU 28 CO 0.19 -0.11 1.34 -2.00 -0.54 0.00 0.00 175.26 174.14 2qux s GLU 29 N 0.89 3.25 -1.32 4.30 2.12 -0.15 -0.94 118.70 126.85 2qux s GLU 29 Ca -0.05 0.14 -0.17 0.00 0.36 0.00 0.00 54.97 55.24 2qux s GLU 29 Cb -0.06 -4.14 0.04 0.00 0.26 0.00 0.00 34.13 30.23 2qux s GLU 29 CO -0.07 -2.02 1.92 1.63 -0.54 0.00 0.00 175.26 176.17 2qux n LYS 30 N 8.94 2.89 -3.67 4.30 5.02 -1.26 -4.43 118.16 129.95 2qux n LYS 30 Ca 0.08 -2.94 -0.14 0.00 -2.02 0.00 0.00 58.31 53.29 2qux n LYS 30 Cb 0.49 -3.43 -0.08 0.00 -0.02 0.00 0.00 35.03 32.00 2qux n LYS 30 CO 0.00 0.00 0.00 0.08 -0.52 0.00 0.00 177.40 176.96 2qux s VAL 31 N 4.47 0.00 0.00 -0.18 1.01 -1.26 -5.13 120.40 119.31 2qux s VAL 31 Ca 0.53 -0.02 0.00 0.00 0.00 0.00 0.00 61.98 62.49 2qux s VAL 31 Cb 0.07 -0.82 0.00 0.00 0.00 0.00 0.00 36.38 35.63 2qux s VAL 31 CO 0.03 -0.01 0.00 0.61 0.00 0.00 0.00 175.10 175.73 2qux n GLY 32 N 2.60 -1.15 3.70 4.51 0.00 -1.26 -4.91 105.19 108.67 2qux n GLY 32 Ca -0.14 -1.40 -0.33 0.00 0.00 0.00 0.00 46.02 44.14 2qux n GLY 32 CO 0.00 0.00 0.00 -4.14 0.00 0.00 0.00 173.32 169.18 2qux s PRO 33 N 0.00 1.56 0.46 1.61 0.02 -1.26 -4.93 135.00 132.46 2qux s PRO 33 Ca 0.00 1.70 0.13 0.00 0.02 0.00 0.00 61.00 62.85 2qux s PRO 33 Cb 0.00 -1.77 1.07 0.00 0.02 0.00 0.00 34.50 33.82 2qux s PRO 33 CO 0.00 -2.26 2.07 -0.07 -0.33 0.00 0.00 177.00 176.41 2qux h LEU 34 N -1.06 0.25 -9.79 -5.54 4.07 -2.01 -3.43 115.31 97.79 2qux h LEU 34 Ca -0.46 -0.00 -0.58 0.00 0.08 0.00 0.00 57.88 56.92 2qux h LEU 34 Cb 1.29 -0.06 -0.04 0.00 1.08 0.00 0.00 40.66 42.93 2qux h LEU 34 CO 0.46 0.18 -0.17 0.68 -1.08 0.00 0.00 178.44 178.50 2qux s VAL 35 N -5.29 4.98 -0.70 1.22 -7.23 -1.26 -4.60 120.40 107.52 2qux s VAL 35 Ca -0.07 0.71 -0.05 0.00 -1.81 0.00 0.00 61.98 60.76 2qux s VAL 35 Cb 0.18 -3.70 0.01 0.00 0.56 0.00 0.00 36.38 33.42 2qux s VAL 35 CO 0.71 0.35 0.61 0.61 -0.31 0.00 0.00 175.10 177.07 2qux n GLY 36 N 1.10 0.18 3.85 2.32 0.00 -1.26 -5.01 105.19 106.37 2qux n GLY 36 Ca -0.08 -0.20 -0.35 0.00 0.00 0.00 0.00 46.02 45.39 2qux n GLY 36 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2qux s ARG 37 N -5.66 3.96 0.21 1.61 0.52 -1.26 -4.38 118.95 113.94 2qux s ARG 37 Ca 0.30 0.47 -0.32 0.00 -0.52 0.00 0.00 55.73 55.66 2qux s ARG 37 Cb -0.13 -2.85 -0.12 0.00 0.52 0.00 0.00 34.95 32.37 2qux s ARG 37 CO 0.37 0.43 1.73 -1.17 0.02 0.00 0.00 175.30 176.69 2qux s LEU 38 N -2.17 4.37 -0.06 2.53 2.96 -1.26 -4.76 118.68 120.29 2qux s LEU 38 Ca 0.41 2.87 0.00 0.00 -0.22 0.00 0.00 54.13 57.19 2qux s LEU 38 Cb -0.14 -3.60 0.02 0.00 0.50 0.00 0.00 46.19 42.97 2qux s LEU 38 CO 0.20 -0.98 -0.04 -0.60 -1.32 0.00 0.00 176.35 173.60 2qux s ARG 39 N 1.25 0.91 -0.27 1.98 3.52 -0.83 -0.98 118.95 124.53 2qux s ARG 39 Ca 0.75 -0.09 -0.05 0.00 -0.13 0.00 0.00 55.73 56.21 2qux s ARG 39 Cb -0.50 -0.99 0.01 0.00 -1.56 0.00 0.00 34.95 31.92 2qux s ARG 39 CO 0.32 -0.15 0.03 -1.17 -0.81 0.00 0.00 175.30 173.52 2qux s LEU 40 N 1.23 3.56 -0.16 -0.88 0.20 -0.79 -0.33 118.68 121.50 2qux s LEU 40 Ca -0.06 -0.72 -0.05 0.00 0.69 0.00 0.00 54.13 54.00 2qux s LEU 40 Cb -0.14 -1.80 -0.03 0.00 -0.43 0.00 0.00 46.19 43.79 2qux s LEU 40 CO -0.02 -0.15 0.00 -0.89 -0.29 0.00 0.00 176.35 175.00 2qux s THR 41 N 1.45 4.25 0.23 3.68 2.01 -0.28 -0.89 115.64 126.09 2qux s THR 41 Ca 0.02 -0.23 0.06 0.00 0.31 0.00 0.00 61.69 61.85 2qux s THR 41 Cb -0.17 -2.88 -0.05 0.00 0.01 0.00 0.00 72.50 69.41 2qux s THR 41 CO -0.00 0.49 -0.09 0.00 -0.69 0.00 0.00 174.62 174.33 2qux s ALA 42 N 0.29 2.03 -0.21 7.40 0.00 -0.23 0.01 121.76 131.04 2qux s ALA 42 Ca -0.01 -1.74 -0.28 0.00 0.00 0.00 0.00 51.96 49.94 2qux s ALA 42 Cb -0.13 0.12 0.13 0.00 0.00 0.00 0.00 23.12 23.23 2qux s ALA 42 CO 0.02 -0.05 1.03 0.45 0.00 0.00 0.00 175.76 177.20 2qux s SER 43 N -3.34 -0.39 -0.03 0.00 0.15 -0.17 -0.97 113.70 108.94 2qux s SER 43 Ca 0.25 0.58 -0.01 0.00 0.70 0.00 0.00 55.95 57.47 2qux s SER 43 Cb 0.02 0.53 0.03 0.00 -1.71 0.00 0.00 66.02 64.89 2qux s SER 43 CO 0.08 -0.25 0.07 -0.22 1.20 0.00 0.00 173.24 174.12 2qux s LEU 44 N -0.53 1.16 0.16 3.45 2.96 -1.26 -0.66 118.68 123.96 2qux s LEU 44 Ca 0.01 0.14 -0.13 0.00 -0.22 0.00 0.00 54.13 53.93 2qux s LEU 44 Cb -0.02 0.14 0.01 0.00 0.50 0.00 0.00 46.19 46.81 2qux s LEU 44 CO -0.02 -0.11 0.36 0.00 -1.32 0.00 0.00 176.35 175.26 2qux s ARG 45 N 0.82 1.17 0.14 1.98 1.70 -0.88 -4.72 118.95 119.16 2qux s ARG 45 Ca -0.07 -0.98 -0.02 0.00 -0.47 0.00 0.00 55.73 54.19 2qux s ARG 45 Cb -0.09 0.43 -0.05 0.00 -0.57 0.00 0.00 34.95 34.67 2qux s ARG 45 CO -0.03 -0.45 0.35 -0.65 -1.08 0.00 0.00 175.30 173.44 2qux s GLN 46 N -3.90 3.55 1.06 3.89 -0.21 -1.26 -0.21 119.66 122.57 2qux s GLN 46 Ca 0.11 -0.24 -0.12 0.00 0.02 0.00 0.00 55.36 55.12 2qux s GLN 46 Cb 0.02 -2.89 0.22 0.00 1.00 0.00 0.00 33.01 31.37 2qux s GLN 46 CO -0.04 0.48 1.07 0.54 -2.12 0.00 0.00 175.29 175.21 2qux s ASN 47 N -2.67 1.97 0.25 5.90 2.20 -0.85 -4.87 114.94 116.86 2qux s ASN 47 Ca 0.39 1.44 -0.06 0.00 -0.94 0.00 0.00 52.86 53.69 2qux s ASN 47 Cb -0.12 -2.15 0.25 0.00 -2.00 0.00 0.00 41.25 37.23 2qux s ASN 47 CO 0.27 -3.57 1.92 1.23 -2.94 0.00 0.00 177.10 174.00 2qux h GLY 48 N -2.19 1.39 2.00 0.45 0.00 -1.99 -2.11 103.07 100.61 2qux h GLY 48 Ca -0.56 -0.54 0.00 0.00 0.00 0.00 0.00 47.33 46.23 2qux h GLY 48 CO 0.53 0.52 0.00 0.00 0.00 0.00 0.00 176.54 177.59 2qux n ALA 49 N -2.38 1.89 -3.71 3.60 0.00 -1.26 -4.94 120.51 113.72 2qux n ALA 49 Ca 0.11 -0.01 -0.26 0.00 0.00 0.00 0.00 53.44 53.29 2qux n ALA 49 Cb 0.02 -1.37 0.06 0.00 0.00 0.00 0.00 19.45 18.17 2qux n ALA 49 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 2qux n LYS 50 N -1.87 -6.94 0.00 0.00 5.02 -0.80 -4.91 118.16 108.66 2qux n LYS 50 Ca 0.04 0.74 0.04 0.00 -2.02 0.00 0.00 58.31 57.11 2qux n LYS 50 Cb 0.27 -5.72 -0.01 0.00 -0.02 0.00 0.00 35.03 29.54 2qux n LYS 50 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 2qux n THR 51 N -4.82 0.00 -3.91 -0.18 -2.24 -1.26 -4.98 114.28 96.89 2qux n THR 51 Ca -0.01 -0.39 -0.09 0.00 -2.27 0.00 0.00 64.05 61.30 2qux n THR 51 Cb 0.56 1.08 -0.04 0.00 -2.10 0.00 0.00 70.33 69.83 2qux n THR 51 CO 0.00 0.00 0.00 0.00 -0.57 0.00 0.00 175.07 174.50 2qux s ALA 52 N -1.35 -0.61 0.16 6.98 0.00 -1.26 -0.61 121.76 125.08 2qux s ALA 52 Ca 0.06 -0.60 0.11 0.00 0.00 0.00 0.00 51.96 51.53 2qux s ALA 52 Cb 0.07 0.96 -0.04 0.00 0.00 0.00 0.00 23.12 24.11 2qux s ALA 52 CO 0.24 -0.87 -0.25 0.71 0.00 0.00 0.00 175.76 175.59 2qux s TYR 53 N -3.96 2.32 -0.25 0.00 2.02 0.22 -2.01 117.35 115.70 2qux s TYR 53 Ca 0.17 -0.36 0.01 0.00 -0.37 0.00 0.00 57.07 56.52 2qux s TYR 53 Cb -0.02 -1.20 0.06 0.00 -0.40 0.00 0.00 41.96 40.41 2qux s TYR 53 CO 0.05 0.43 -0.06 1.03 -1.57 0.00 0.00 175.55 175.43 2qux s ARG 54 N -2.40 1.78 -0.17 -0.62 1.81 0.70 -1.49 118.95 118.56 2qux s ARG 54 Ca 0.18 -1.12 -0.22 0.00 -1.72 0.00 0.00 55.73 52.85 2qux s ARG 54 Cb -0.09 -2.68 -0.02 0.00 -0.45 0.00 0.00 34.95 31.70 2qux s ARG 54 CO 0.08 -0.61 0.70 0.08 -0.68 0.00 0.00 175.30 174.88 2qux s VAL 55 N 1.30 4.98 -0.07 3.52 1.01 -0.64 -2.07 120.40 128.44 2qux s VAL 55 Ca -0.06 1.35 -0.01 0.00 0.00 0.00 0.00 61.98 63.27 2qux s VAL 55 Cb -0.19 -4.01 -0.03 0.00 0.00 0.00 0.00 36.38 32.14 2qux s VAL 55 CO -0.06 0.11 -0.02 0.20 0.00 0.00 0.00 175.10 175.32 2qux s ASN 56 N 1.12 5.02 -0.09 3.32 0.01 0.17 -1.41 114.94 123.08 2qux s ASN 56 Ca 0.33 0.07 -0.07 0.00 -0.71 0.00 0.00 52.86 52.48 2qux s ASN 56 Cb -0.16 -1.35 0.03 0.00 0.41 0.00 0.00 41.25 40.18 2qux s ASN 56 CO 0.12 0.36 0.22 -0.22 -1.51 0.00 0.00 177.10 176.07 2qux s LEU 57 N -0.94 0.97 -0.08 0.60 2.96 -0.94 -1.00 118.68 120.24 2qux s LEU 57 Ca 0.14 0.45 -0.04 0.00 -0.22 0.00 0.00 54.13 54.45 2qux s LEU 57 Cb -0.11 0.71 0.04 0.00 0.50 0.00 0.00 46.19 47.33 2qux s LEU 57 CO 0.03 -0.10 0.18 -0.75 -1.32 0.00 0.00 176.35 174.39 2qux s LYS 58 N 0.46 0.14 -0.26 1.98 2.20 0.10 0.23 119.74 124.59 2qux s LYS 58 Ca -0.03 0.41 -0.04 0.00 -0.36 0.00 0.00 55.97 55.95 2qux s LYS 58 Cb -0.04 -0.14 0.01 0.00 -1.51 0.00 0.00 37.83 36.15 2qux s LYS 58 CO -0.02 -0.15 0.00 -1.17 -0.36 0.00 0.00 175.35 173.65 2qux s LEU 59 N 1.11 3.37 -0.28 5.43 2.96 -0.39 -1.12 118.68 129.75 2qux s LEU 59 Ca -0.08 -0.65 -0.06 0.00 -0.22 0.00 0.00 54.13 53.12 2qux s LEU 59 Cb -0.10 -1.78 0.01 0.00 0.50 0.00 0.00 46.19 44.82 2qux s LEU 59 CO -0.06 -0.12 0.05 -0.62 -1.32 0.00 0.00 176.35 174.27 2qux s ASP 60 N 1.45 4.93 -0.33 3.68 -1.08 0.55 -1.66 116.67 124.21 2qux s ASP 60 Ca 0.03 -0.74 0.01 0.00 -0.52 0.00 0.00 52.55 51.33 2qux s ASP 60 Cb -0.16 -1.83 0.08 0.00 -1.46 0.00 0.00 42.92 39.55 2qux s ASP 60 CO -0.01 -0.17 0.04 -1.58 0.52 0.00 0.00 175.17 173.96 2qux s GLN 61 N 1.46 1.94 0.45 4.34 0.74 -0.10 -1.96 119.66 126.53 2qux s GLN 61 Ca 0.02 -1.63 -0.21 0.00 0.05 0.00 0.00 55.36 53.59 2qux s GLN 61 Cb -0.17 -3.21 -0.10 0.00 1.10 0.00 0.00 33.01 30.63 2qux s GLN 61 CO 0.01 -0.82 0.99 0.00 -0.55 0.00 0.00 175.29 174.91 2qux s ALA 62 N 1.06 2.97 -0.44 1.58 0.00 -1.26 -1.45 121.76 124.21 2qux s ALA 62 Ca 0.03 0.49 -0.13 0.00 0.00 0.00 0.00 51.96 52.35 2qux s ALA 62 Cb -0.20 -3.20 0.07 0.00 0.00 0.00 0.00 23.12 19.79 2qux s ALA 62 CO -0.05 -0.07 0.33 0.34 0.00 0.00 0.00 175.76 176.31 2qux s ASP 63 N -2.09 5.95 -0.11 0.00 2.15 0.35 -4.95 116.67 117.97 2qux s ASP 63 Ca 0.64 -1.33 -0.02 0.00 0.43 0.00 0.00 52.55 52.27 2qux s ASP 63 Cb -0.12 -2.11 -0.03 0.00 -0.30 0.00 0.00 42.92 40.36 2qux s ASP 63 CO 0.16 -0.58 -0.05 -0.69 -0.17 0.00 0.00 175.17 173.85 2qux s VAL 64 N 1.57 3.86 -0.35 1.11 1.01 -1.26 0.27 120.40 126.61 2qux s VAL 64 Ca 0.04 -0.40 -0.08 0.00 0.00 0.00 0.00 61.98 61.54 2qux s VAL 64 Cb -0.23 -2.63 0.03 0.00 0.00 0.00 0.00 36.38 33.55 2qux s VAL 64 CO 0.05 0.55 0.14 -0.69 0.00 0.00 0.00 175.10 175.15 2qux s VAL 65 N -0.28 4.08 -0.69 2.92 1.01 0.38 -4.96 120.40 122.86 2qux s VAL 65 Ca 0.05 -0.99 -0.27 0.00 0.00 0.00 0.00 61.98 60.76 2qux s VAL 65 Cb -0.13 -3.27 0.02 0.00 0.00 0.00 0.00 36.38 33.00 2qux s VAL 65 CO 0.02 -0.17 1.34 -0.62 0.00 0.00 0.00 175.10 175.67 2qux s ASP 66 N 1.47 6.11 -0.11 3.32 -1.08 -1.26 -1.60 116.67 123.52 2qux s ASP 66 Ca 0.00 -0.22 0.07 0.00 -0.52 0.00 0.00 52.55 51.88 2qux s ASP 66 Cb -0.19 -2.55 -0.12 0.00 -1.46 0.00 0.00 42.92 38.60 2qux s ASP 66 CO 0.04 -1.83 0.00 -1.20 0.52 0.00 0.00 175.17 172.70 2qux n SER 67 N 9.60 2.62 0.00 -0.34 7.64 -1.26 -4.98 113.62 126.89 2qux n SER 67 Ca 0.06 -0.02 0.00 0.00 1.01 0.00 0.00 58.87 59.93 2qux n SER 67 Cb 0.49 0.54 0.00 0.00 -1.01 0.00 0.00 64.21 64.23 2qux n SER 67 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2qux n GLY 68 N 2.49 3.33 3.12 0.23 0.00 -1.26 -4.94 105.19 108.15 2qux n GLY 68 Ca -0.18 -0.77 -0.36 0.00 0.00 0.00 0.00 46.02 44.71 2qux n GLY 68 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 2qux s LEU 75 N 0.00 5.28 0.29 0.99 2.96 -1.26 -5.10 118.68 121.84 2qux s LEU 75 Ca 0.00 -2.19 -0.29 0.00 -0.22 0.00 0.00 54.13 51.43 2qux s LEU 75 Cb 0.00 -1.85 -0.13 0.00 0.50 0.00 0.00 46.19 44.71 2qux s LEU 75 CO 0.00 -0.52 1.27 -2.65 -1.32 0.00 0.00 176.35 173.13 2qux n PRO 76 N 4.39 1.92 -3.98 0.98 -0.02 -1.26 -4.96 135.00 132.07 2qux n PRO 76 Ca -0.01 0.68 -0.34 0.00 -2.02 0.00 0.00 63.50 61.81 2qux n PRO 76 Cb 0.41 -2.24 -0.14 0.00 -0.02 0.00 0.00 33.50 31.50 2qux n PRO 76 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2qux s LYS 77 N -1.30 2.70 -0.53 -0.52 2.47 -0.63 -4.95 119.74 116.99 2qux s LYS 77 Ca 0.61 -1.06 -0.27 0.00 -1.56 0.00 0.00 55.97 53.69 2qux s LYS 77 Cb -0.63 -2.97 0.03 0.00 -1.46 0.00 0.00 37.83 32.81 2qux s LYS 77 CO 0.57 -0.44 1.06 0.08 0.16 0.00 0.00 175.35 176.78 2qux s VAL 78 N 1.28 4.25 0.14 4.02 1.01 -1.26 -0.47 120.40 129.37 2qux s VAL 78 Ca -0.02 0.75 -0.01 0.00 0.00 0.00 0.00 61.98 62.70 2qux s VAL 78 Cb -0.17 -4.59 -0.17 0.00 0.00 0.00 0.00 36.38 31.45 2qux s VAL 78 CO -0.05 -1.12 1.34 0.03 0.00 0.00 0.00 175.10 175.30 2qux h ARG 79 N 9.33 0.30 -1.81 2.72 3.08 -0.56 -3.48 114.38 123.95 2qux h ARG 79 Ca -0.25 -0.33 0.25 0.00 0.07 0.00 0.00 59.98 59.72 2qux h ARG 79 Cb 1.07 0.09 -0.12 0.00 0.08 0.00 0.00 29.97 31.09 2qux h ARG 79 CO 1.12 1.03 0.69 1.52 -1.07 0.00 0.00 179.97 183.25 2qux s TYR 80 N -3.22 -0.12 -0.03 3.04 -0.85 -1.25 -5.00 117.35 109.93 2qux s TYR 80 Ca -0.04 -0.04 0.03 0.00 -0.52 0.00 0.00 57.07 56.50 2qux s TYR 80 Cb 0.09 0.57 -0.00 0.00 0.38 0.00 0.00 41.96 43.00 2qux s TYR 80 CO 0.85 -0.46 -0.12 0.95 -1.52 0.00 0.00 175.55 175.24 2qux s THR 81 N -2.76 1.03 -0.04 -3.49 -4.23 -1.26 -0.50 115.64 104.39 2qux s THR 81 Ca 0.12 -0.51 0.05 0.00 -1.18 0.00 0.00 61.69 60.17 2qux s THR 81 Cb 0.01 -0.89 -0.02 0.00 1.34 0.00 0.00 72.50 72.94 2qux s THR 81 CO -0.03 0.30 -0.19 -1.10 -0.54 0.00 0.00 174.62 173.07 2qux s GLN 82 N -0.00 2.37 -0.01 3.99 -0.21 -0.53 -4.98 119.66 120.28 2qux s GLN 82 Ca -0.01 -0.78 0.03 0.00 0.02 0.00 0.00 55.36 54.62 2qux s GLN 82 Cb -0.08 -2.26 -0.01 0.00 1.00 0.00 0.00 33.01 31.67 2qux s GLN 82 CO 0.01 0.60 -0.11 0.08 -2.12 0.00 0.00 175.29 173.74 2qux s VAL 83 N -0.68 0.88 -0.27 1.09 1.01 -1.26 -0.92 120.40 120.24 2qux s VAL 83 Ca 0.11 -0.45 0.01 0.00 0.00 0.00 0.00 61.98 61.64 2qux s VAL 83 Cb -0.10 -0.75 0.08 0.00 0.00 0.00 0.00 36.38 35.61 2qux s VAL 83 CO 0.00 0.26 0.01 0.86 0.00 0.00 0.00 175.10 176.23 2qux s TRP 84 N -0.12 2.42 0.27 5.22 -0.11 -0.66 -5.00 118.94 120.96 2qux s TRP 84 Ca 0.02 -1.96 0.06 0.00 1.22 0.00 0.00 56.10 55.44 2qux s TRP 84 Cb -0.06 -1.87 -0.03 0.00 -1.50 0.00 0.00 33.47 30.02 2qux s TRP 84 CO -0.00 -0.83 0.33 -1.54 -4.62 0.00 0.00 176.95 170.28 2qux s SER 85 N 1.38 5.90 0.03 5.86 1.04 -1.26 -1.27 113.70 125.38 2qux s SER 85 Ca 0.02 -0.14 0.03 0.00 0.48 0.00 0.00 55.95 56.35 2qux s SER 85 Cb -0.18 -1.50 -0.02 0.00 0.10 0.00 0.00 66.02 64.42 2qux s SER 85 CO -0.12 -0.16 -0.10 -1.00 0.98 0.00 0.00 173.24 172.84 2qux s HIS 86 N -2.10 0.90 -0.20 5.02 0.09 0.14 -4.97 115.29 114.16 2qux s HIS 86 Ca 0.37 -0.33 -0.04 0.00 -0.00 0.00 0.00 55.06 55.06 2qux s HIS 86 Cb -0.08 -0.54 0.08 0.00 -0.00 0.00 0.00 32.58 32.03 2qux s HIS 86 CO 0.28 -0.01 0.13 0.34 -0.00 0.00 0.00 174.74 175.48 2qux s ASP 87 N -0.99 2.37 -0.25 1.40 3.68 -1.26 -2.21 116.67 119.42 2qux s ASP 87 Ca -0.01 -0.68 -0.03 0.00 2.13 0.00 0.00 52.55 53.96 2qux s ASP 87 Cb -0.07 -0.12 0.01 0.00 -1.45 0.00 0.00 42.92 41.29 2qux s ASP 87 CO 0.01 -0.36 -0.04 -0.69 0.13 0.00 0.00 175.17 174.21 2qux s VAL 88 N 2.17 3.13 -0.37 1.11 1.01 -0.50 -4.99 120.40 121.97 2qux s VAL 88 Ca 0.05 -0.84 -0.18 0.00 0.00 0.00 0.00 61.98 61.01 2qux s VAL 88 Cb -0.16 -2.54 0.00 0.00 0.00 0.00 0.00 36.38 33.68 2qux s VAL 88 CO -0.16 0.25 0.49 -0.89 0.00 0.00 0.00 175.10 174.79 2qux s THR 89 N 1.39 5.03 -0.15 3.92 2.01 -1.26 -1.62 115.64 124.96 2qux s THR 89 Ca 0.02 0.17 -0.01 0.00 0.31 0.00 0.00 61.69 62.18 2qux s THR 89 Cb -0.16 -3.97 -0.01 0.00 0.01 0.00 0.00 72.50 68.36 2qux s THR 89 CO -0.04 -0.26 -0.11 -0.63 -0.69 0.00 0.00 174.62 172.89 2qux s ILE 90 N 2.33 3.16 -0.07 1.82 -1.09 -0.55 -4.97 121.20 121.83 2qux s ILE 90 Ca 0.17 -0.61 -0.23 0.00 -2.23 0.00 0.00 60.65 57.74 2qux s ILE 90 Cb -0.16 -2.35 -0.04 0.00 -1.58 0.00 0.00 42.46 38.34 2qux s ILE 90 CO 0.14 0.51 0.69 -0.69 -1.23 0.00 0.00 174.94 174.36 2qux s VAL 91 N 0.55 5.05 0.52 2.92 1.01 -1.26 0.69 120.40 129.88 2qux s VAL 91 Ca -0.07 1.42 0.21 0.00 0.00 0.00 0.00 61.98 63.55 2qux s VAL 91 Cb -0.15 -4.03 0.35 0.00 0.00 0.00 0.00 36.38 32.54 2qux s VAL 91 CO 0.03 0.25 2.05 0.00 0.00 0.00 0.00 175.10 177.44 2qux h ALA 92 N 6.77 2.29 -0.38 5.51 0.00 -1.18 -2.56 119.26 129.71 2qux h ALA 92 Ca -0.41 -0.01 -0.02 0.00 0.00 0.00 0.00 54.91 54.47 2qux h ALA 92 Cb 1.19 0.02 -0.01 0.00 0.00 0.00 0.00 17.79 18.99 2qux h ALA 92 CO 0.75 -0.39 0.01 0.27 0.00 0.00 0.00 179.25 179.90 2qux n ASN 93 N -4.44 4.44 -4.90 0.00 6.94 -1.26 -5.02 115.26 111.02 2qux n ASN 93 Ca 0.05 -3.04 -0.28 0.00 -0.02 0.00 0.00 54.58 51.29 2qux n ASN 93 Cb 0.40 -0.60 0.03 0.00 -2.36 0.00 0.00 39.78 37.25 2qux n ASN 93 CO 0.00 0.00 0.00 -0.94 -1.03 0.00 0.00 177.26 175.29 2qux s SER 94 N -1.57 5.68 0.43 0.53 1.04 -0.97 -5.07 113.70 113.77 2qux s SER 94 Ca 0.47 0.95 -0.21 0.00 0.48 0.00 0.00 55.95 57.63 2qux s SER 94 Cb 0.37 -1.91 -0.11 0.00 0.10 0.00 0.00 66.02 64.47 2qux s SER 94 CO 0.11 -1.09 0.96 0.42 0.98 0.00 0.00 173.24 174.62 2qux s THR 95 N -3.11 4.32 0.31 2.02 -4.23 -1.26 -4.98 115.64 108.71 2qux s THR 95 Ca 0.55 1.46 0.00 0.00 -1.18 0.00 0.00 61.69 62.52 2qux s THR 95 Cb -0.11 -3.60 0.21 0.00 1.34 0.00 0.00 72.50 70.34 2qux s THR 95 CO 0.48 -0.30 1.92 -0.08 -0.54 0.00 0.00 174.62 176.10 2qux h GLU 96 N 1.92 0.84 -0.58 3.99 4.81 -2.00 -2.57 114.58 120.98 2qux h GLU 96 Ca -0.49 -0.11 0.12 0.00 -0.13 0.00 0.00 59.36 58.75 2qux h GLU 96 Cb 1.18 -0.16 -0.11 0.00 0.63 0.00 0.00 28.75 30.29 2qux h GLU 96 CO 0.61 0.65 -0.17 0.00 -0.73 0.00 0.00 179.01 179.37 2qux h ALA 97 N 1.47 0.34 -0.46 2.92 0.00 -1.99 -0.51 119.26 121.03 2qux h ALA 97 Ca 0.21 0.22 -0.07 0.00 0.00 0.00 0.00 54.91 55.27 2qux h ALA 97 Cb 0.10 0.48 -0.02 0.00 0.00 0.00 0.00 17.79 18.35 2qux h ALA 97 CO -0.03 -0.46 -0.01 0.66 0.00 0.00 0.00 179.25 179.42 2qux h SER 98 N -0.03 0.72 -0.13 0.00 4.64 -1.86 -0.17 113.55 116.73 2qux h SER 98 Ca 0.28 -0.17 -0.22 0.00 -0.47 0.00 0.00 61.79 61.21 2qux h SER 98 Cb 0.45 -0.19 0.01 0.00 -0.31 0.00 0.00 62.40 62.36 2qux h SER 98 CO -0.61 0.80 -0.77 0.03 -0.87 0.00 0.00 176.83 175.40 2qux h ARG 99 N 0.71 0.75 -0.77 4.77 3.08 -1.35 -2.09 114.38 119.47 2qux h ARG 99 Ca 0.14 -0.63 -0.03 0.00 0.07 0.00 0.00 59.98 59.52 2qux h ARG 99 Cb 0.44 0.14 -0.04 0.00 0.08 0.00 0.00 29.97 30.60 2qux h ARG 99 CO 0.02 1.24 0.34 -0.22 -1.07 0.00 0.00 179.97 180.28 2qux h LYS 100 N 0.46 1.12 -0.44 0.04 1.63 -0.97 -1.18 116.57 117.22 2qux h LYS 100 Ca -0.06 -0.17 -0.00 0.00 -0.85 0.00 0.00 60.65 59.56 2qux h LYS 100 Cb 1.41 -0.20 -0.02 0.00 -0.60 0.00 0.00 32.23 32.82 2qux h LYS 100 CO 0.16 0.88 0.27 1.03 -3.45 0.00 0.00 179.45 178.34 2qux h SER 101 N 1.10 0.53 -0.54 4.20 0.87 -1.03 0.20 113.55 118.88 2qux h SER 101 Ca 0.26 -0.05 -0.10 0.00 -1.23 0.00 0.00 61.79 60.67 2qux h SER 101 Cb 0.15 -0.13 -0.02 0.00 -0.44 0.00 0.00 62.40 61.96 2qux h SER 101 CO -0.03 0.42 -0.04 0.25 -0.53 0.00 0.00 176.83 176.91 2qux h LEU 102 N 0.58 0.97 -0.03 2.23 5.85 -1.20 -0.70 115.31 123.00 2qux h LEU 102 Ca 0.16 -0.32 0.01 0.00 0.84 0.00 0.00 57.88 58.57 2qux h LEU 102 Cb -0.01 -0.26 -0.01 0.00 0.37 0.00 0.00 40.66 40.75 2qux h LEU 102 CO -0.03 1.06 -0.03 0.22 -0.34 0.00 0.00 178.44 179.32 2qux h TYR 103 N 0.86 -0.07 -0.57 1.25 3.20 -1.16 -2.19 116.97 118.29 2qux h TYR 103 Ca 0.15 0.00 -0.02 0.00 3.14 0.00 0.00 58.73 62.01 2qux h TYR 103 Cb 0.58 0.04 -0.03 0.00 1.54 0.00 0.00 36.73 38.86 2qux h TYR 103 CO 0.04 -0.05 0.28 -0.44 -1.64 0.00 0.00 178.16 176.36 2qux h ASP 104 N -0.04 0.74 -0.34 -2.11 3.32 -0.78 -0.80 116.42 116.40 2qux h ASP 104 Ca 0.02 -0.12 -0.09 0.00 0.02 0.00 0.00 57.03 56.87 2qux h ASP 104 Cb 0.07 -0.19 -0.02 0.00 0.22 0.00 0.00 39.33 39.41 2qux h ASP 104 CO -0.06 0.65 -0.08 -0.07 -1.72 0.00 0.00 179.24 177.96 2qux h LEU 105 N 0.77 0.74 -0.42 1.55 3.38 -1.14 -1.60 115.31 118.60 2qux h LEU 105 Ca 0.20 -0.21 -0.17 0.00 0.09 0.00 0.00 57.88 57.79 2qux h LEU 105 Cb 0.10 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 40.65 2qux h LEU 105 CO -0.03 0.86 -0.47 0.74 0.09 0.00 0.00 178.44 179.64 2qux h THR 106 N 0.70 1.28 -0.56 0.22 2.02 -1.17 -0.44 112.91 114.96 2qux h THR 106 Ca 0.12 -1.66 0.02 0.00 0.77 0.00 0.00 66.41 65.66 2qux h THR 106 Cb 0.55 1.54 -0.03 0.00 -1.74 0.00 0.00 68.15 68.47 2qux h THR 106 CO 0.03 0.54 0.36 0.50 0.37 0.00 0.00 175.52 177.32 2qux h LYS 107 N 0.64 0.70 -0.22 6.66 3.64 -1.01 -0.79 116.57 126.20 2qux h LYS 107 Ca 0.03 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.37 2qux h LYS 107 Cb 1.05 -0.16 -0.01 0.00 -0.41 0.00 0.00 32.23 32.70 2qux h LYS 107 CO 0.10 0.46 0.13 1.03 -2.27 0.00 0.00 179.45 178.91 2qux h SER 108 N 0.72 0.27 -0.23 4.20 0.87 -1.24 -2.05 113.55 116.08 2qux h SER 108 Ca 0.22 -0.05 0.06 0.00 -1.23 0.00 0.00 61.79 60.78 2qux h SER 108 Cb -0.03 -0.07 -0.07 0.00 -0.44 0.00 0.00 62.40 61.79 2qux h SER 108 CO -0.07 0.24 -0.23 0.25 -0.53 0.00 0.00 176.83 176.49 2qux h LEU 109 N 0.27 -0.73 -0.66 2.23 5.85 -0.77 -2.54 115.31 118.96 2qux h LEU 109 Ca 0.08 0.13 -0.12 0.00 0.84 0.00 0.00 57.88 58.81 2qux h LEU 109 Cb 0.02 0.35 -0.01 0.00 0.37 0.00 0.00 40.66 41.39 2qux h LEU 109 CO -0.01 -0.27 -0.23 0.58 -0.34 0.00 0.00 178.44 178.17 2qux h VAL 110 N -0.24 1.27 0.00 1.05 2.07 -1.14 -2.77 116.25 116.49 2qux h VAL 110 Ca 0.13 -1.35 0.00 0.00 0.82 0.00 0.00 66.70 66.30 2qux h VAL 110 Cb 0.44 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.42 2qux h VAL 110 CO -0.37 0.45 0.00 0.00 0.02 0.00 0.00 177.57 177.67 2qux h ALA 111 N 1.04 1.00 -2.73 1.67 0.00 -1.16 -3.42 119.26 115.67 2qux h ALA 111 Ca 0.10 0.00 -0.52 0.00 0.00 0.00 0.00 54.91 54.49 2qux h ALA 111 Cb 0.75 0.00 0.09 0.00 0.00 0.00 0.00 17.79 18.63 2qux h ALA 111 CO 0.06 0.00 0.46 0.95 0.00 0.00 0.00 179.25 180.72 2qux s THR 112 N -3.47 2.86 0.48 0.00 -4.23 -0.98 -4.92 115.64 105.39 2qux s THR 112 Ca 0.01 0.54 0.18 0.00 -1.18 0.00 0.00 61.69 61.25 2qux s THR 112 Cb 0.08 -3.22 0.24 0.00 1.34 0.00 0.00 72.50 70.95 2qux s THR 112 CO 0.35 -0.11 2.08 0.28 -0.54 0.00 0.00 174.62 176.67 2qux h SER 113 N 1.06 0.00 -0.36 3.99 0.02 -1.89 -2.64 113.55 113.73 2qux h SER 113 Ca -0.50 0.00 -0.07 0.00 -0.84 0.00 0.00 61.79 60.38 2qux h SER 113 Cb 1.28 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 63.81 2qux h SER 113 CO 0.56 0.10 -0.03 1.56 -1.14 0.00 0.00 176.83 177.88 2qux h GLN 114 N 0.00 0.65 -0.39 3.45 4.20 -1.91 -0.26 115.11 120.84 2qux h GLN 114 Ca -0.00 -0.22 -0.11 0.00 0.06 0.00 0.00 58.65 58.37 2qux h GLN 114 Cb 0.20 -0.05 -0.01 0.00 0.30 0.00 0.00 27.48 27.92 2qux h GLN 114 CO 0.01 0.78 -0.22 0.28 -0.67 0.00 0.00 178.83 179.02 2qux h VAL 115 N 0.46 1.27 0.04 -0.54 2.07 -1.77 -1.28 116.25 116.50 2qux h VAL 115 Ca 0.10 -1.33 -0.00 0.00 0.82 0.00 0.00 66.70 66.29 2qux h VAL 115 Cb 0.51 1.20 0.00 0.00 -1.52 0.00 0.00 31.29 31.48 2qux h VAL 115 CO 0.02 0.44 -0.02 -0.08 0.02 0.00 0.00 177.57 177.96 2qux h GLU 116 N 0.68 -0.06 -0.35 1.57 4.81 -1.38 -0.82 114.58 119.03 2qux h GLU 116 Ca 0.10 0.00 0.01 0.00 -0.13 0.00 0.00 59.36 59.34 2qux h GLU 116 Cb 0.73 0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.10 2qux h GLU 116 CO 0.06 -0.03 0.23 0.22 -0.73 0.00 0.00 179.01 178.76 2qux h ASP 117 N -0.07 0.37 0.15 1.04 3.58 -0.91 0.15 116.42 120.72 2qux h ASP 117 Ca -0.01 -0.01 -0.01 0.00 0.42 0.00 0.00 57.03 57.43 2qux h ASP 117 Cb 0.05 -0.09 0.00 0.00 1.72 0.00 0.00 39.33 41.01 2qux h ASP 117 CO 0.01 0.27 -0.07 0.25 -2.88 0.00 0.00 179.24 176.82 2qux h LEU 118 N 0.44 -0.17 -0.40 2.28 5.85 -0.95 -0.38 115.31 121.99 2qux h LEU 118 Ca 0.13 -0.37 -0.14 0.00 0.84 0.00 0.00 57.88 58.34 2qux h LEU 118 Cb -0.01 0.04 -0.01 0.00 0.37 0.00 0.00 40.66 41.06 2qux h LEU 118 CO -0.03 0.34 -0.30 0.58 -0.34 0.00 0.00 178.44 178.70 2qux h VAL 119 N -0.74 1.28 0.16 1.05 2.07 -1.02 0.00 116.25 119.04 2qux h VAL 119 Ca -0.02 -1.46 -0.25 0.00 0.82 0.00 0.00 66.70 65.79 2qux h VAL 119 Cb 0.53 1.32 0.02 0.00 -1.52 0.00 0.00 31.29 31.63 2qux h VAL 119 CO 0.03 0.49 -1.16 0.58 0.02 0.00 0.00 177.57 177.53 2qux h VAL 120 N 0.73 1.29 -0.12 2.57 2.07 -1.10 -3.40 116.25 118.30 2qux h VAL 120 Ca 0.08 -2.52 0.00 0.00 0.82 0.00 0.00 66.70 65.07 2qux h VAL 120 Cb 0.88 3.01 0.00 0.00 -1.52 0.00 0.00 31.29 33.65 2qux h VAL 120 CO 0.08 0.74 0.00 0.59 0.02 0.00 0.00 177.57 179.00 2qux n ASN 121 N -3.96 2.10 -2.49 0.57 3.02 -0.19 -5.00 115.26 109.32 2qux n ASN 121 Ca -0.18 -1.63 -0.17 0.00 -0.03 0.00 0.00 54.58 52.56 2qux n ASN 121 Cb 0.91 -0.07 -0.01 0.00 -0.61 0.00 0.00 39.78 40.00 2qux n ASN 121 CO 0.00 0.00 0.00 0.18 -2.62 0.00 0.00 177.26 174.82 2qux n LEU 122 N 0.34 -1.63 -4.69 3.41 4.77 -0.01 -4.93 117.00 114.26 2qux n LEU 122 Ca 0.06 0.05 -0.39 0.00 -0.03 0.00 0.00 56.01 55.70 2qux n LEU 122 Cb 0.28 -2.57 -0.06 0.00 -2.33 0.00 0.00 43.42 38.73 2qux n LEU 122 CO 0.05 -0.14 0.22 -0.69 -1.33 0.00 0.00 177.39 175.51 2qux s VAL 123 N -2.86 5.13 0.64 4.08 1.01 -0.99 -4.94 120.40 122.48 2qux s VAL 123 Ca 0.03 0.99 -0.16 0.00 0.00 0.00 0.00 61.98 62.84 2qux s VAL 123 Cb -0.02 -3.85 -0.01 0.00 0.00 0.00 0.00 36.38 32.51 2qux s VAL 123 CO 0.04 0.24 1.14 -2.84 0.00 0.00 0.00 175.10 173.68 2qux s PRO 124 N 1.18 2.82 0.97 2.72 0.02 -1.26 -3.39 135.00 138.06 2qux s PRO 124 Ca 0.26 1.54 -0.11 0.00 0.02 0.00 0.00 61.00 62.70 2qux s PRO 124 Cb -0.15 -1.94 0.17 0.00 0.02 0.00 0.00 34.50 32.60 2qux s PRO 124 CO 0.10 -1.26 1.09 -0.51 -0.33 0.00 0.00 177.00 176.09 2qux s LEU 125 N -4.62 2.06 0.00 -5.54 1.43 -1.26 -4.93 118.68 105.81 2qux s LEU 125 Ca 0.70 1.69 0.00 0.00 -1.03 0.00 0.00 54.13 55.49 2qux s LEU 125 Cb -0.24 -3.97 0.00 0.00 0.03 0.00 0.00 46.19 42.01 2qux s LEU 125 CO 0.38 -3.15 0.00 0.61 0.23 0.00 0.00 176.35 174.42 2qux n GLY 126 N -0.28 0.87 0.00 -3.19 0.00 -1.26 -5.20 105.19 96.13 2qux n GLY 126 Ca 0.07 -1.06 0.00 0.00 0.00 0.00 0.00 46.02 45.03 2qux n GLY 126 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86