#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 3.50 0.11 1.43 1.02 -1.26 -4.87 119.74 119.68 2qux s LYS 2 Ca 0.00 1.21 0.05 0.00 0.02 0.00 0.00 55.97 57.25 2qux s LYS 2 Cb 0.00 -2.06 -0.04 0.00 -0.52 0.00 0.00 37.83 35.21 2qux s LYS 2 CO 0.00 -0.66 -0.12 0.95 -0.92 0.00 0.00 175.35 174.60 2qux s THR 3 N -2.37 1.17 -0.15 2.17 -4.23 -1.26 -0.45 115.64 110.52 2qux s THR 3 Ca 0.64 -1.68 0.01 0.00 -1.18 0.00 0.00 61.69 59.48 2qux s THR 3 Cb -0.15 -1.46 0.00 0.00 1.34 0.00 0.00 72.50 72.23 2qux s THR 3 CO 0.32 -0.47 -0.18 -0.63 -0.54 0.00 0.00 174.62 173.12 2qux s ILE 4 N -2.25 2.40 -0.23 2.99 1.01 -0.16 -4.98 121.20 119.97 2qux s ILE 4 Ca 0.07 -0.86 -0.09 0.00 0.00 0.00 0.00 60.65 59.77 2qux s ILE 4 Cb -0.04 -1.99 -0.04 0.00 0.01 0.00 0.00 42.46 40.39 2qux s ILE 4 CO 0.02 0.53 0.12 -0.69 0.00 0.00 0.00 174.94 174.92 2qux s VAL 5 N 0.80 5.03 -0.22 2.92 1.01 -1.26 -0.55 120.40 128.12 2qux s VAL 5 Ca -0.06 0.06 -0.07 0.00 0.00 0.00 0.00 61.98 61.91 2qux s VAL 5 Cb -0.15 -3.33 -0.03 0.00 0.00 0.00 0.00 36.38 32.87 2qux s VAL 5 CO -0.01 0.37 0.05 -0.76 0.00 0.00 0.00 175.10 174.75 2qux s LEU 6 N 1.00 3.44 -0.43 3.92 1.43 0.26 -4.93 118.68 123.36 2qux s LEU 6 Ca 0.06 -0.16 -0.19 0.00 -1.03 0.00 0.00 54.13 52.81 2qux s LEU 6 Cb -0.14 -1.90 0.02 0.00 0.03 0.00 0.00 46.19 44.21 2qux s LEU 6 CO 0.04 0.03 0.56 -0.55 0.23 0.00 0.00 176.35 176.66 2qux s SER 7 N 1.20 6.28 -0.86 2.29 0.15 -1.26 0.09 113.70 121.58 2qux s SER 7 Ca 0.04 -0.45 -0.00 0.00 0.70 0.00 0.00 55.95 56.24 2qux s SER 7 Cb -0.14 -2.28 0.22 0.00 -1.71 0.00 0.00 66.02 62.11 2qux s SER 7 CO 0.03 -0.70 0.80 0.52 1.20 0.00 0.00 173.24 175.09 2qux n VAL 8 N 5.69 2.97 0.00 4.45 0.31 -0.73 -5.03 118.33 125.98 2qux n VAL 8 Ca -0.04 -5.16 0.00 0.00 -0.01 0.00 0.00 64.34 59.13 2qux n VAL 8 Cb 0.48 -2.31 0.00 0.00 -0.91 0.00 0.00 33.84 31.10 2qux n VAL 8 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12 2qux n GLY 9 N 2.02 2.89 0.13 2.92 0.00 -1.26 -3.41 105.19 108.48 2qux n GLY 9 Ca 0.23 -0.19 -0.10 0.00 0.00 0.00 0.00 46.02 45.96 2qux n GLY 9 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 2qux h GLU 10 N 0.00 -0.19 -6.88 1.61 4.57 -2.02 -3.45 114.58 108.22 2qux h GLU 10 Ca 0.00 0.01 -0.52 0.00 -1.18 0.00 0.00 59.36 57.67 2qux h GLU 10 Cb 0.00 0.04 0.06 0.00 -0.16 0.00 0.00 28.75 28.70 2qux h GLU 10 CO 0.00 0.23 0.62 0.00 -1.18 0.00 0.00 179.01 178.68 2qux s ALA 11 N -3.50 3.46 0.15 2.92 0.00 -1.22 -5.06 121.76 118.51 2qux s ALA 11 Ca -0.12 1.22 0.09 0.00 0.00 0.00 0.00 51.96 53.15 2qux s ALA 11 Cb 0.00 -3.46 -0.04 0.00 0.00 0.00 0.00 23.12 19.62 2qux s ALA 11 CO 0.44 -0.61 -0.12 0.95 0.00 0.00 0.00 175.76 176.41 2qux s THR 12 N -1.16 3.11 -0.07 0.00 -4.23 -1.26 -1.78 115.64 110.24 2qux s THR 12 Ca 0.50 -1.55 0.00 0.00 -1.18 0.00 0.00 61.69 59.46 2qux s THR 12 Cb -0.39 -2.49 0.02 0.00 1.34 0.00 0.00 72.50 70.98 2qux s THR 12 CO 0.51 -0.01 -0.05 -0.13 -0.54 0.00 0.00 174.62 174.39 2qux s ARG 13 N -2.52 1.09 -0.23 3.99 1.81 0.11 -4.96 118.95 118.24 2qux s ARG 13 Ca 0.22 -0.14 -0.04 0.00 -1.72 0.00 0.00 55.73 54.05 2qux s ARG 13 Cb -0.10 -1.15 -0.00 0.00 -0.45 0.00 0.00 34.95 33.26 2qux s ARG 13 CO 0.13 -0.16 -0.03 0.99 -0.68 0.00 0.00 175.30 175.55 2qux s THR 14 N 1.31 3.35 -0.31 0.02 2.01 -1.26 0.89 115.64 121.64 2qux s THR 14 Ca -0.04 -0.59 -0.09 0.00 0.31 0.00 0.00 61.69 61.28 2qux s THR 14 Cb -0.14 -2.57 0.00 0.00 0.01 0.00 0.00 72.50 69.80 2qux s THR 14 CO -0.03 0.36 0.14 -0.76 -0.69 0.00 0.00 174.62 173.64 2qux s LEU 15 N 1.46 4.11 0.03 4.42 1.02 0.29 -4.28 118.68 125.72 2qux s LEU 15 Ca 0.05 -0.65 -0.10 0.00 0.02 0.00 0.00 54.13 53.44 2qux s LEU 15 Cb -0.15 -1.96 -0.05 0.00 0.02 0.00 0.00 46.19 44.04 2qux s LEU 15 CO -0.03 -0.22 0.35 -0.89 0.02 0.00 0.00 176.35 175.58 2qux s THR 16 N 1.57 5.15 0.24 5.49 2.01 0.11 -0.99 115.64 129.22 2qux s THR 16 Ca 0.03 0.48 -0.30 0.00 0.31 0.00 0.00 61.69 62.22 2qux s THR 16 Cb -0.17 -3.63 -0.09 0.00 0.01 0.00 0.00 72.50 68.62 2qux s THR 16 CO 0.05 0.41 1.18 -0.70 -0.69 0.00 0.00 174.62 174.87 2qux s GLU 17 N -1.58 4.53 0.00 4.92 2.12 0.40 -0.40 118.70 128.69 2qux s GLU 17 Ca 0.28 1.90 0.00 0.00 0.36 0.00 0.00 54.97 57.51 2qux s GLU 17 Cb -0.14 -3.19 0.00 0.00 0.26 0.00 0.00 34.13 31.05 2qux s GLU 17 CO 0.15 0.01 0.00 0.44 -0.54 0.00 0.00 175.26 175.32 2qux n ILE 18 N 1.75 0.00 -3.54 -3.70 -5.35 -0.43 -4.49 119.36 103.60 2qux n ILE 18 Ca 0.02 -0.40 -0.08 0.00 -0.27 0.00 0.00 62.75 62.02 2qux n ILE 18 Cb 0.44 0.94 -0.02 0.00 -1.74 0.00 0.00 39.64 39.26 2qux n ILE 18 CO 0.00 0.00 0.00 -1.58 -1.76 0.00 0.00 176.55 173.21 2qux s GLN 19 N -0.99 0.97 0.24 6.28 0.74 -1.19 -5.01 119.66 120.70 2qux s GLN 19 Ca 0.00 -0.40 -0.07 0.00 0.05 0.00 0.00 55.36 54.93 2qux s GLN 19 Cb 0.00 0.42 -0.02 0.00 1.10 0.00 0.00 33.01 34.51 2qux s GLN 19 CO 0.00 -0.43 0.35 -1.54 -0.55 0.00 0.00 175.29 173.11 2qux s SER 20 N -2.61 0.09 0.00 6.67 1.04 -1.26 -2.55 113.70 115.08 2qux s SER 20 Ca 0.06 -1.15 0.00 0.00 0.48 0.00 0.00 55.95 55.34 2qux s SER 20 Cb -0.01 0.51 0.00 0.00 0.10 0.00 0.00 66.02 66.62 2qux s SER 20 CO -0.07 -1.04 0.00 0.41 0.98 0.00 0.00 173.24 173.52 2qux n THR 21 N -0.36 0.00 -2.95 2.02 -1.04 -1.26 -4.92 114.28 105.77 2qux n THR 21 Ca 0.00 0.00 -0.00 0.00 -2.04 0.00 0.00 64.05 62.01 2qux n THR 21 Cb 0.63 0.00 -0.00 0.00 -1.82 0.00 0.00 70.33 69.14 2qux n THR 21 CO 0.00 0.00 0.00 -1.14 -0.64 0.00 0.00 175.07 173.29 2qux n ARG 24 N -1.46 -1.38 -3.44 -2.82 0.63 -1.26 -5.09 116.66 101.84 2qux n ARG 24 Ca 0.00 1.26 -0.34 0.00 -0.92 0.00 0.00 57.85 57.85 2qux n ARG 24 Cb 0.00 -1.03 -0.05 0.00 0.45 0.00 0.00 32.46 31.82 2qux n ARG 24 CO 0.00 0.00 0.00 -0.65 -2.51 0.00 0.00 177.63 174.47 2qux s GLN 25 N -0.04 3.85 -0.06 -0.14 -0.21 0.35 -4.96 119.66 118.45 2qux s GLN 25 Ca -0.02 0.31 0.01 0.00 0.02 0.00 0.00 55.36 55.69 2qux s GLN 25 Cb 0.00 -2.82 0.02 0.00 1.00 0.00 0.00 33.01 31.21 2qux s GLN 25 CO 0.04 0.43 -0.07 0.42 -2.12 0.00 0.00 175.29 173.99 2qux s ILE 26 N -1.61 0.75 0.10 1.08 1.01 -1.06 -1.20 121.20 120.28 2qux s ILE 26 Ca 0.41 -0.23 0.08 0.00 0.00 0.00 0.00 60.65 60.92 2qux s ILE 26 Cb -0.13 -0.75 -0.04 0.00 0.01 0.00 0.00 42.46 41.55 2qux s ILE 26 CO 0.20 0.28 -0.18 -0.36 0.00 0.00 0.00 174.94 174.89 2qux s PHE 27 N 0.99 2.55 0.03 3.97 0.40 0.20 -1.31 117.98 124.83 2qux s PHE 27 Ca -0.09 -0.25 0.02 0.00 -0.60 0.00 0.00 56.93 56.00 2qux s PHE 27 Cb -0.14 -1.38 -0.02 0.00 0.51 0.00 0.00 43.02 41.98 2qux s PHE 27 CO -0.00 0.35 -0.06 -1.21 0.70 0.00 0.00 175.22 175.00 2qux s GLU 28 N -1.96 0.46 -0.47 0.44 2.02 0.46 -1.08 118.70 118.57 2qux s GLU 28 Ca 0.17 -0.65 -0.25 0.00 0.02 0.00 0.00 54.97 54.26 2qux s GLU 28 Cb -0.11 -0.22 0.03 0.00 0.10 0.00 0.00 34.13 33.93 2qux s GLU 28 CO 0.09 0.04 0.93 -2.00 0.02 0.00 0.00 175.26 174.33 2qux s GLU 29 N -1.35 3.52 -1.25 1.61 2.12 -0.33 0.08 118.70 123.11 2qux s GLU 29 Ca -0.10 0.15 -0.07 0.00 0.36 0.00 0.00 54.97 55.32 2qux s GLU 29 Cb -0.09 -3.93 0.18 0.00 0.26 0.00 0.00 34.13 30.55 2qux s GLU 29 CO 0.00 -1.24 2.01 1.63 -0.54 0.00 0.00 175.26 177.13 2qux n LYS 30 N 7.19 4.23 -3.93 4.30 5.02 -1.26 -4.45 118.16 129.26 2qux n LYS 30 Ca 0.06 -3.72 -0.10 0.00 -2.02 0.00 0.00 58.31 52.53 2qux n LYS 30 Cb 0.48 -2.73 -0.11 0.00 -0.02 0.00 0.00 35.03 32.65 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 -0.94 0.08 0.00 -0.18 1.01 -1.26 -5.12 120.40 114.00 2qux s VAL 31 Ca 0.44 -0.69 0.00 0.00 0.00 0.00 0.00 61.98 61.73 2qux s VAL 31 Cb 0.13 -0.28 0.00 0.00 0.00 0.00 0.00 36.38 36.23 2qux s VAL 31 CO -0.03 -0.38 0.00 0.61 0.00 0.00 0.00 175.10 175.30 2qux n GLY 32 N 1.81 -0.48 3.72 4.51 0.00 -1.26 -4.87 105.19 108.63 2qux n GLY 32 Ca -0.22 -1.11 -0.30 0.00 0.00 0.00 0.00 46.02 44.39 2qux n GLY 32 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2qux s PRO 33 N 0.00 1.59 0.06 1.61 0.04 -1.26 -4.98 135.00 132.06 2qux s PRO 33 Ca 0.00 1.11 -0.17 0.00 0.04 0.00 0.00 61.00 61.98 2qux s PRO 33 Cb 0.00 -1.82 -0.14 0.00 0.04 0.00 0.00 34.50 32.57 2qux s PRO 33 CO 0.00 -2.10 1.31 -0.07 0.04 0.00 0.00 177.00 176.19 2qux h LEU 34 N -1.46 0.60 -9.98 -3.56 3.38 -1.98 -3.43 115.31 98.89 2qux h LEU 34 Ca -0.46 -0.55 -0.49 0.00 0.09 0.00 0.00 57.88 56.47 2qux h LEU 34 Cb 1.26 -0.17 0.03 0.00 0.09 0.00 0.00 40.66 41.86 2qux h LEU 34 CO 0.51 1.05 0.43 0.68 0.09 0.00 0.00 178.44 181.19 2qux s VAL 35 N -4.02 3.57 -1.06 1.22 -7.23 -1.26 -4.10 120.40 107.52 2qux s VAL 35 Ca -0.13 1.18 -0.00 0.00 -1.81 0.00 0.00 61.98 61.22 2qux s VAL 35 Cb 0.06 -3.60 0.00 0.00 0.56 0.00 0.00 36.38 33.41 2qux s VAL 35 CO 0.81 -0.02 0.06 0.61 -0.31 0.00 0.00 175.10 176.26 2qux n GLY 36 N 0.32 -0.13 3.78 2.32 0.00 -1.26 -4.94 105.19 105.28 2qux n GLY 36 Ca 0.06 -0.33 -0.36 0.00 0.00 0.00 0.00 46.02 45.38 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 -4.73 4.26 0.11 1.61 0.52 -1.26 -4.07 118.95 115.39 2qux s ARG 37 Ca 0.03 1.46 -0.31 0.00 -0.52 0.00 0.00 55.73 56.39 2qux s ARG 37 Cb -0.01 -2.59 -0.10 0.00 0.52 0.00 0.00 34.95 32.76 2qux s ARG 37 CO 0.04 -0.05 1.86 -0.11 0.02 0.00 0.00 175.30 177.07 2qux n LEU 38 N 0.05 4.07 -4.10 2.53 7.94 -1.26 -4.75 117.00 121.49 2qux n LEU 38 Ca 0.04 0.97 -0.29 0.00 -1.11 0.00 0.00 56.01 55.63 2qux n LEU 38 Cb 0.50 -1.54 -0.17 0.00 0.53 0.00 0.00 43.42 42.74 2qux n LEU 38 CO 0.45 0.18 -0.51 -0.60 -1.11 0.00 0.00 177.39 175.80 2qux s ARG 39 N 3.01 2.38 -0.24 1.96 3.52 -0.99 -1.18 118.95 127.41 2qux s ARG 39 Ca 0.83 -0.63 -0.06 0.00 -0.13 0.00 0.00 55.73 55.74 2qux s ARG 39 Cb -0.47 -1.94 -0.02 0.00 -1.56 0.00 0.00 34.95 30.95 2qux s ARG 39 CO 0.38 0.01 0.04 -1.17 -0.81 0.00 0.00 175.30 173.75 2qux s LEU 40 N 0.77 3.29 -0.10 -0.88 2.96 -0.24 -0.68 118.68 123.81 2qux s LEU 40 Ca -0.11 -0.25 -0.01 0.00 -0.22 0.00 0.00 54.13 53.54 2qux s LEU 40 Cb -0.16 -1.87 -0.03 0.00 0.50 0.00 0.00 46.19 44.63 2qux s LEU 40 CO 0.02 -0.02 -0.04 -0.89 -1.32 0.00 0.00 176.35 174.10 2qux s THR 41 N 1.52 3.94 0.01 3.68 2.01 0.47 -0.62 115.64 126.64 2qux s THR 41 Ca 0.06 -0.37 0.01 0.00 0.31 0.00 0.00 61.69 61.69 2qux s THR 41 Cb -0.15 -2.66 -0.01 0.00 0.01 0.00 0.00 72.50 69.69 2qux s THR 41 CO 0.02 0.57 -0.03 0.00 -0.69 0.00 0.00 174.62 174.48 2qux s ALA 42 N -0.45 0.23 0.14 7.40 0.00 -0.34 -0.69 121.76 128.05 2qux s ALA 42 Ca 0.07 -0.38 -0.13 0.00 0.00 0.00 0.00 51.96 51.52 2qux s ALA 42 Cb -0.12 0.04 0.02 0.00 0.00 0.00 0.00 23.12 23.05 2qux s ALA 42 CO 0.02 -0.04 0.35 -1.54 0.00 0.00 0.00 175.76 174.56 2qux s SER 43 N -0.80 -0.10 -0.07 0.00 1.04 -0.58 -0.49 113.70 112.70 2qux s SER 43 Ca -0.07 -0.54 -0.03 0.00 0.48 0.00 0.00 55.95 55.79 2qux s SER 43 Cb -0.06 0.45 0.04 0.00 0.10 0.00 0.00 66.02 66.56 2qux s SER 43 CO -0.00 -0.87 0.14 -0.22 0.98 0.00 0.00 173.24 173.27 2qux s LEU 44 N -2.87 0.59 0.22 2.42 2.96 -1.26 -1.91 118.68 118.84 2qux s LEU 44 Ca 0.08 0.29 -0.14 0.00 -0.22 0.00 0.00 54.13 54.14 2qux s LEU 44 Cb 0.02 0.32 0.01 0.00 0.50 0.00 0.00 46.19 47.04 2qux s LEU 44 CO -0.07 -0.17 0.47 0.00 -1.32 0.00 0.00 176.35 175.26 2qux s ARG 45 N 1.37 1.44 0.37 1.98 1.04 -1.07 -4.90 118.95 119.18 2qux s ARG 45 Ca -0.07 -1.11 0.07 0.00 -1.04 0.00 0.00 55.73 53.59 2qux s ARG 45 Cb -0.12 0.48 -0.01 0.00 -2.04 0.00 0.00 34.95 33.26 2qux s ARG 45 CO -0.06 -0.60 0.41 -0.65 -0.04 0.00 0.00 175.30 174.37 2qux s GLN 46 N -3.96 2.81 0.94 3.89 -0.21 -1.26 -0.53 119.66 121.34 2qux s GLN 46 Ca 0.17 -1.26 -0.12 0.00 0.02 0.00 0.00 55.36 54.17 2qux s GLN 46 Cb -0.00 -2.60 0.15 0.00 1.00 0.00 0.00 33.01 31.56 2qux s GLN 46 CO 0.04 -0.04 1.09 1.21 -2.12 0.00 0.00 175.29 175.47 2qux s ASN 47 N -4.14 3.15 0.12 5.90 3.04 0.66 -4.87 114.94 118.80 2qux s ASN 47 Ca 0.46 1.33 -0.20 0.00 0.04 0.00 0.00 52.86 54.49 2qux s ASN 47 Cb -0.07 -2.00 -0.04 0.00 -1.54 0.00 0.00 41.25 37.60 2qux s ASN 47 CO 0.29 -2.82 1.73 1.23 -3.04 0.00 0.00 177.10 174.49 2qux h GLY 48 N -1.68 0.18 1.94 1.21 0.00 -2.00 -2.96 103.07 99.76 2qux h GLY 48 Ca -0.52 0.01 0.00 0.00 0.00 0.00 0.00 47.33 46.83 2qux h GLY 48 CO 0.56 -0.03 0.00 0.00 0.00 0.00 0.00 176.54 177.08 2qux n ALA 49 N -2.30 1.96 -3.73 3.60 0.00 -1.26 -4.93 120.51 113.85 2qux n ALA 49 Ca -0.03 -0.07 -0.25 0.00 0.00 0.00 0.00 53.44 53.09 2qux n ALA 49 Cb 0.10 -1.33 0.05 0.00 0.00 0.00 0.00 19.45 18.26 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 -1.47 -5.99 -0.00 0.00 5.02 -1.12 -4.95 118.16 109.65 2qux n LYS 50 Ca 0.06 0.68 0.00 0.00 -2.02 0.00 0.00 58.31 57.03 2qux n LYS 50 Cb 0.23 -5.52 0.00 0.00 -0.02 0.00 0.00 35.03 29.72 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 -4.57 0.59 -3.58 -0.18 -2.24 -1.26 -4.92 114.28 98.12 2qux n THR 51 Ca -0.11 -0.79 -0.13 0.00 -2.27 0.00 0.00 64.05 60.74 2qux n THR 51 Cb 0.60 0.71 -0.06 0.00 -2.10 0.00 0.00 70.33 69.47 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 -0.59 -1.86 0.26 6.98 0.00 -1.26 -1.50 121.76 123.79 2qux s ALA 52 Ca 0.00 1.64 0.06 0.00 0.00 0.00 0.00 51.96 53.66 2qux s ALA 52 Cb 0.00 -0.70 -0.03 0.00 0.00 0.00 0.00 23.12 22.40 2qux s ALA 52 CO 0.00 -0.32 0.32 0.71 0.00 0.00 0.00 175.76 176.47 2qux s TYR 53 N -0.60 3.29 -0.26 0.00 2.02 0.26 -0.25 117.35 121.82 2qux s TYR 53 Ca -0.04 -0.08 -0.02 0.00 -0.37 0.00 0.00 57.07 56.56 2qux s TYR 53 Cb -0.02 -1.58 0.08 0.00 -0.40 0.00 0.00 41.96 40.04 2qux s TYR 53 CO 0.03 0.40 0.08 0.50 -1.57 0.00 0.00 175.55 174.99 2qux s ARG 54 N -3.96 0.58 -0.32 -0.62 6.06 0.31 -1.94 118.95 119.06 2qux s ARG 54 Ca 0.35 -0.71 -0.21 0.00 -2.50 0.00 0.00 55.73 52.67 2qux s ARG 54 Cb -0.09 -1.87 -0.01 0.00 0.06 0.00 0.00 34.95 33.05 2qux s ARG 54 CO 0.28 -0.86 0.65 0.08 -2.50 0.00 0.00 175.30 172.95 2qux s VAL 55 N 1.81 4.91 -0.10 7.11 1.01 0.06 -2.59 120.40 132.60 2qux s VAL 55 Ca 0.05 0.83 -0.08 0.00 0.00 0.00 0.00 61.98 62.78 2qux s VAL 55 Cb -0.17 -4.04 -0.04 0.00 0.00 0.00 0.00 36.38 32.13 2qux s VAL 55 CO -0.21 -0.20 0.17 0.20 0.00 0.00 0.00 175.10 175.06 2qux s ASN 56 N 1.68 6.43 -0.07 3.32 -0.87 -0.80 -0.30 114.94 124.32 2qux s ASN 56 Ca 0.26 0.52 -0.07 0.00 -1.57 0.00 0.00 52.86 52.00 2qux s ASN 56 Cb -0.15 -2.09 0.02 0.00 -0.02 0.00 0.00 41.25 39.01 2qux s ASN 56 CO 0.13 0.40 0.20 -0.22 -2.57 0.00 0.00 177.10 175.03 2qux s LEU 57 N -1.06 1.25 -0.23 0.60 2.96 -0.64 -1.52 118.68 120.02 2qux s LEU 57 Ca 0.16 0.37 -0.07 0.00 -0.22 0.00 0.00 54.13 54.38 2qux s LEU 57 Cb -0.13 0.69 0.11 0.00 0.50 0.00 0.00 46.19 47.37 2qux s LEU 57 CO 0.05 -0.09 0.49 -0.75 -1.32 0.00 0.00 176.35 174.74 2qux s LYS 58 N 0.03 0.41 -0.24 1.98 2.20 0.13 0.89 119.74 125.14 2qux s LYS 58 Ca -0.01 1.11 -0.15 0.00 -0.36 0.00 0.00 55.97 56.56 2qux s LYS 58 Cb -0.02 0.42 -0.04 0.00 -1.51 0.00 0.00 37.83 36.69 2qux s LYS 58 CO 0.00 -0.29 0.38 -0.51 -0.36 0.00 0.00 175.35 174.57 2qux s LEU 59 N 2.70 4.09 -0.28 5.43 1.43 -0.69 -0.40 118.68 130.96 2qux s LEU 59 Ca -0.00 0.38 -0.09 0.00 -1.03 0.00 0.00 54.13 53.39 2qux s LEU 59 Cb -0.12 -2.45 -0.02 0.00 0.03 0.00 0.00 46.19 43.63 2qux s LEU 59 CO -0.15 -0.13 0.12 -0.62 0.23 0.00 0.00 176.35 175.80 2qux s ASP 60 N 1.35 5.41 -0.36 2.29 -1.08 0.15 -1.91 116.67 122.51 2qux s ASP 60 Ca 0.16 -0.37 -0.02 0.00 -0.52 0.00 0.00 52.55 51.80 2qux s ASP 60 Cb -0.15 -1.97 0.08 0.00 -1.46 0.00 0.00 42.92 39.42 2qux s ASP 60 CO 0.09 -0.12 0.12 -1.58 0.52 0.00 0.00 175.17 174.19 2qux s GLN 61 N 1.62 2.16 0.28 4.34 0.74 -0.12 -2.34 119.66 126.35 2qux s GLN 61 Ca 0.05 -1.59 -0.29 0.00 0.05 0.00 0.00 55.36 53.59 2qux s GLN 61 Cb -0.16 -3.41 -0.09 0.00 1.10 0.00 0.00 33.01 30.44 2qux s GLN 61 CO 0.05 -0.88 1.02 0.00 -0.55 0.00 0.00 175.29 174.93 2qux s ALA 62 N 1.18 3.32 -0.36 1.58 0.00 -1.26 -1.71 121.76 124.51 2qux s ALA 62 Ca 0.03 0.73 -0.14 0.00 0.00 0.00 0.00 51.96 52.58 2qux s ALA 62 Cb -0.21 -3.26 -0.01 0.00 0.00 0.00 0.00 23.12 19.64 2qux s ALA 62 CO -0.03 0.01 0.28 0.34 0.00 0.00 0.00 175.76 176.36 2qux s ASP 63 N -1.16 6.10 -0.10 0.00 -1.08 0.39 -4.93 116.67 115.90 2qux s ASP 63 Ca 0.45 -0.49 -0.01 0.00 -0.52 0.00 0.00 52.55 51.99 2qux s ASP 63 Cb -0.27 -2.16 -0.03 0.00 -1.46 0.00 0.00 42.92 39.00 2qux s ASP 63 CO 0.34 -0.31 -0.04 0.68 0.52 0.00 0.00 175.17 176.37 2qux s VAL 64 N 1.78 3.94 -0.02 1.11 -7.23 -1.26 0.40 120.40 119.12 2qux s VAL 64 Ca 0.07 -0.38 0.05 0.00 -1.81 0.00 0.00 61.98 59.92 2qux s VAL 64 Cb -0.18 -2.66 -0.01 0.00 0.56 0.00 0.00 36.38 34.10 2qux s VAL 64 CO 0.11 0.57 -0.19 0.54 -0.31 0.00 0.00 175.10 175.82 2qux s VAL 65 N -0.53 1.50 -0.67 1.32 0.11 -0.69 -4.93 120.40 116.51 2qux s VAL 65 Ca 0.08 -0.79 -0.27 0.00 -2.93 0.00 0.00 61.98 58.07 2qux s VAL 65 Cb -0.12 -1.26 0.00 0.00 -1.53 0.00 0.00 36.38 33.48 2qux s VAL 65 CO 0.02 0.43 1.59 1.51 -3.33 0.00 0.00 175.10 175.32 2qux s ASP 66 N -0.30 5.68 -0.79 3.54 -4.77 -1.26 -1.09 116.67 117.68 2qux s ASP 66 Ca 0.04 -0.02 0.02 0.00 -3.30 0.00 0.00 52.55 49.29 2qux s ASP 66 Cb -0.09 -2.54 0.32 0.00 -1.09 0.00 0.00 42.92 39.52 2qux s ASP 66 CO 0.00 -2.13 1.26 -1.20 0.70 0.00 0.00 175.17 173.81 2qux n SER 67 N 11.20 5.54 0.00 2.11 7.64 -1.26 -4.91 113.62 133.95 2qux n SER 67 Ca 0.12 -3.62 0.00 0.00 1.01 0.00 0.00 58.87 56.38 2qux n SER 67 Cb 0.51 -0.86 0.00 0.00 -1.01 0.00 0.00 64.21 62.85 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 0.17 1.99 3.80 0.23 0.00 -1.26 -4.81 105.19 105.31 2qux n GLY 68 Ca 0.35 -0.15 -0.39 0.00 0.00 0.00 0.00 46.02 45.84 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 4.53 0.41 0.99 2.96 -1.26 -5.03 118.68 121.28 2qux s LEU 75 Ca 0.00 1.34 -0.26 0.00 -0.22 0.00 0.00 54.13 54.99 2qux s LEU 75 Cb 0.00 -3.00 -0.09 0.00 0.50 0.00 0.00 46.19 43.60 2qux s LEU 75 CO 0.00 0.25 1.38 -2.16 -1.32 0.00 0.00 176.35 174.51 2qux s PRO 76 N -1.16 3.91 -0.09 0.98 0.04 -1.26 -4.75 135.00 132.68 2qux s PRO 76 Ca 0.31 2.34 -0.11 0.00 0.04 0.00 0.00 61.00 63.57 2qux s PRO 76 Cb -0.20 -2.78 0.03 0.00 0.04 0.00 0.00 34.50 31.59 2qux s PRO 76 CO 0.21 -0.60 0.30 -1.59 0.04 0.00 0.00 177.00 175.35 2qux s LYS 77 N -2.26 0.42 -0.02 4.56 -2.85 -0.25 -4.91 119.74 114.43 2qux s LYS 77 Ca 0.57 0.28 -0.30 0.00 -1.00 0.00 0.00 55.97 55.52 2qux s LYS 77 Cb -0.42 0.20 -0.06 0.00 -2.06 0.00 0.00 37.83 35.49 2qux s LYS 77 CO 0.55 -0.07 1.61 0.08 0.10 0.00 0.00 175.35 177.61 2qux s VAL 78 N -0.18 3.51 -0.15 1.79 1.01 -1.26 -1.70 120.40 123.41 2qux s VAL 78 Ca -0.03 0.73 -0.13 0.00 0.00 0.00 0.00 61.98 62.55 2qux s VAL 78 Cb -0.03 -3.47 -0.24 0.00 0.00 0.00 0.00 36.38 32.64 2qux s VAL 78 CO 0.01 -0.04 0.32 -0.09 0.00 0.00 0.00 175.10 175.29 2qux h ARG 79 N 9.03 0.17 -3.02 2.72 2.43 -0.42 -3.48 114.38 121.80 2qux h ARG 79 Ca -0.39 -0.28 0.03 0.00 -0.81 0.00 0.00 59.98 58.53 2qux h ARG 79 Cb 1.18 0.11 -0.08 0.00 -0.42 0.00 0.00 29.97 30.76 2qux h ARG 79 CO 0.94 1.14 0.21 1.52 -1.51 0.00 0.00 179.97 182.27 2qux s TYR 80 N -2.48 -0.30 -0.03 2.20 -0.85 -1.22 -5.01 117.35 109.65 2qux s TYR 80 Ca -0.25 -0.07 0.03 0.00 -0.52 0.00 0.00 57.07 56.27 2qux s TYR 80 Cb 0.06 0.64 0.00 0.00 0.38 0.00 0.00 41.96 43.04 2qux s TYR 80 CO 0.70 -1.09 -0.12 0.95 -1.52 0.00 0.00 175.55 174.47 2qux s THR 81 N -3.86 1.06 0.11 -3.49 -4.23 -1.26 -0.46 115.64 103.50 2qux s THR 81 Ca 0.08 -0.51 0.07 0.00 -1.18 0.00 0.00 61.69 60.15 2qux s THR 81 Cb -0.04 -0.93 -0.04 0.00 1.34 0.00 0.00 72.50 72.83 2qux s THR 81 CO -0.00 0.32 -0.10 -1.10 -0.54 0.00 0.00 174.62 173.19 2qux s GLN 82 N 0.14 2.11 0.05 3.99 -0.21 -0.70 -4.98 119.66 120.06 2qux s GLN 82 Ca -0.04 -1.03 0.01 0.00 0.02 0.00 0.00 55.36 54.32 2qux s GLN 82 Cb -0.10 -2.30 -0.03 0.00 1.00 0.00 0.00 33.01 31.59 2qux s GLN 82 CO 0.01 0.51 -0.06 0.08 -2.12 0.00 0.00 175.29 173.71 2qux s VAL 83 N -1.22 0.45 -0.19 1.09 1.01 -1.26 -0.94 120.40 119.33 2qux s VAL 83 Ca 0.21 -1.28 -0.05 0.00 0.00 0.00 0.00 61.98 60.87 2qux s VAL 83 Cb -0.11 -0.83 0.07 0.00 0.00 0.00 0.00 36.38 35.51 2qux s VAL 83 CO 0.14 -0.56 0.12 0.86 0.00 0.00 0.00 175.10 175.66 2qux s TRP 84 N -2.08 0.10 0.18 5.22 -0.11 -0.80 -5.03 118.94 116.42 2qux s TRP 84 Ca -0.05 -0.26 0.08 0.00 1.22 0.00 0.00 56.10 57.09 2qux s TRP 84 Cb -0.05 -0.64 -0.04 0.00 -1.50 0.00 0.00 33.47 31.23 2qux s TRP 84 CO -0.02 -0.57 -0.06 -1.54 -4.62 0.00 0.00 176.95 170.14 2qux s SER 85 N 2.18 4.44 0.08 5.86 1.04 -1.26 -1.70 113.70 124.33 2qux s SER 85 Ca 0.04 -0.52 0.07 0.00 0.48 0.00 0.00 55.95 56.02 2qux s SER 85 Cb -0.16 -0.83 -0.03 0.00 0.10 0.00 0.00 66.02 65.11 2qux s SER 85 CO -0.13 0.09 -0.17 -1.00 0.98 0.00 0.00 173.24 173.01 2qux s HIS 86 N -1.74 1.50 -0.18 5.02 0.09 0.26 -4.97 115.29 115.27 2qux s HIS 86 Ca 0.26 -0.43 -0.05 0.00 -0.00 0.00 0.00 55.06 54.85 2qux s HIS 86 Cb -0.09 -0.84 0.07 0.00 -0.00 0.00 0.00 32.58 31.72 2qux s HIS 86 CO 0.16 0.12 0.14 0.34 -0.00 0.00 0.00 174.74 175.50 2qux s ASP 87 N -1.72 2.03 -0.16 1.40 3.68 -1.26 -1.62 116.67 119.01 2qux s ASP 87 Ca 0.03 -0.49 -0.01 0.00 2.13 0.00 0.00 52.55 54.20 2qux s ASP 87 Cb -0.10 -0.02 -0.01 0.00 -1.45 0.00 0.00 42.92 41.34 2qux s ASP 87 CO 0.03 -0.34 -0.11 -0.69 0.13 0.00 0.00 175.17 174.18 2qux s VAL 88 N 2.20 3.05 -0.35 1.11 1.01 0.58 -4.97 120.40 123.04 2qux s VAL 88 Ca 0.04 -0.64 -0.09 0.00 0.00 0.00 0.00 61.98 61.29 2qux s VAL 88 Cb -0.16 -2.31 0.03 0.00 0.00 0.00 0.00 36.38 33.94 2qux s VAL 88 CO -0.11 0.50 0.15 -0.89 0.00 0.00 0.00 175.10 174.75 2qux s THR 89 N 0.75 4.23 -0.13 3.92 2.01 -1.26 -0.76 115.64 124.40 2qux s THR 89 Ca -0.05 -0.91 -0.02 0.00 0.31 0.00 0.00 61.69 61.03 2qux s THR 89 Cb -0.15 -3.34 -0.02 0.00 0.01 0.00 0.00 72.50 68.99 2qux s THR 89 CO 0.01 -0.16 -0.08 -0.63 -0.69 0.00 0.00 174.62 173.07 2qux s ILE 90 N 1.50 3.51 0.10 1.82 -1.09 -0.82 -4.99 121.20 121.24 2qux s ILE 90 Ca 0.01 -0.50 -0.22 0.00 -2.23 0.00 0.00 60.65 57.71 2qux s ILE 90 Cb -0.19 -2.50 -0.07 0.00 -1.58 0.00 0.00 42.46 38.12 2qux s ILE 90 CO 0.05 0.52 0.65 -0.69 -1.23 0.00 0.00 174.94 174.24 2qux s VAL 91 N 0.18 4.61 0.49 2.92 1.01 -1.26 0.91 120.40 129.26 2qux s VAL 91 Ca -0.04 1.40 0.20 0.00 0.00 0.00 0.00 61.98 63.54 2qux s VAL 91 Cb -0.14 -3.99 0.37 0.00 0.00 0.00 0.00 36.38 32.61 2qux s VAL 91 CO 0.04 0.54 1.99 0.00 0.00 0.00 0.00 175.10 177.67 2qux h ALA 92 N 4.49 2.29 -1.07 5.51 0.00 -1.61 -2.47 119.26 126.40 2qux h ALA 92 Ca -0.49 -0.01 -0.39 0.00 0.00 0.00 0.00 54.91 54.02 2qux h ALA 92 Cb 1.21 -0.01 -0.40 0.00 0.00 0.00 0.00 17.79 18.59 2qux h ALA 92 CO 0.64 -0.44 -1.14 0.09 0.00 0.00 0.00 179.25 178.40 2qux n ASN 93 N -4.43 1.83 -4.88 0.00 3.02 -1.26 -5.03 115.26 104.51 2qux n ASN 93 Ca 0.10 -2.83 -0.31 0.00 -0.03 0.00 0.00 54.58 51.51 2qux n ASN 93 Cb 0.50 -0.52 0.02 0.00 -0.61 0.00 0.00 39.78 39.17 2qux n ASN 93 CO 0.00 0.00 0.00 -0.94 -2.62 0.00 0.00 177.26 173.70 2qux s SER 94 N -3.16 6.03 0.60 6.41 1.04 -0.93 -5.07 113.70 118.62 2qux s SER 94 Ca 0.30 1.31 -0.14 0.00 0.48 0.00 0.00 55.95 57.90 2qux s SER 94 Cb 0.45 -2.31 -0.04 0.00 0.10 0.00 0.00 66.02 64.22 2qux s SER 94 CO 0.01 -0.97 1.04 0.42 0.98 0.00 0.00 173.24 174.71 2qux s THR 95 N -3.20 4.17 0.21 2.02 -4.23 -1.26 -4.94 115.64 108.40 2qux s THR 95 Ca 0.55 0.91 -0.10 0.00 -1.18 0.00 0.00 61.69 61.87 2qux s THR 95 Cb -0.11 -3.54 0.14 0.00 1.34 0.00 0.00 72.50 70.33 2qux s THR 95 CO 0.53 -0.72 1.76 -0.08 -0.54 0.00 0.00 174.62 175.57 2qux h GLU 96 N 0.18 0.47 -0.85 3.99 4.81 -1.99 -2.51 114.58 118.68 2qux h GLU 96 Ca -0.46 -0.03 0.06 0.00 -0.13 0.00 0.00 59.36 58.80 2qux h GLU 96 Cb 1.20 -0.11 -0.06 0.00 0.63 0.00 0.00 28.75 30.42 2qux h GLU 96 CO 0.59 0.31 0.53 0.00 -0.73 0.00 0.00 179.01 179.71 2qux h ALA 97 N 1.38 1.17 -0.57 2.92 0.00 -1.98 0.15 119.26 122.33 2qux h ALA 97 Ca 0.30 -0.01 0.03 0.00 0.00 0.00 0.00 54.91 55.23 2qux h ALA 97 Cb 0.31 -0.24 -0.04 0.00 0.00 0.00 0.00 17.79 17.82 2qux h ALA 97 CO -0.26 0.29 0.33 1.03 0.00 0.00 0.00 179.25 180.64 2qux h SER 98 N 0.98 0.53 0.27 0.00 0.87 -1.87 -1.63 113.55 112.70 2qux h SER 98 Ca 0.37 0.01 -0.20 0.00 -1.23 0.00 0.00 61.79 60.74 2qux h SER 98 Cb 0.15 -0.10 -0.00 0.00 -0.44 0.00 0.00 62.40 62.01 2qux h SER 98 CO -0.17 0.36 -0.82 0.03 -0.53 0.00 0.00 176.83 175.71 2qux h ARG 99 N 0.65 0.42 -0.38 2.24 3.08 -0.96 -2.91 114.38 116.53 2qux h ARG 99 Ca 0.24 -0.39 -0.09 0.00 0.07 0.00 0.00 59.98 59.81 2qux h ARG 99 Cb 0.06 0.09 -0.02 0.00 0.08 0.00 0.00 29.97 30.19 2qux h ARG 99 CO -0.12 1.04 -0.14 -0.22 -1.07 0.00 0.00 179.97 179.46 2qux h LYS 100 N 0.27 0.69 -0.46 0.04 3.64 -0.69 -1.86 116.57 118.21 2qux h LYS 100 Ca -0.05 -0.23 -0.03 0.00 -1.27 0.00 0.00 60.65 59.07 2qux h LYS 100 Cb 1.42 -0.06 -0.02 0.00 -0.41 0.00 0.00 32.23 33.16 2qux h LYS 100 CO 0.14 0.80 0.16 1.03 -2.27 0.00 0.00 179.45 179.30 2qux h SER 101 N 0.62 0.66 -0.54 4.20 0.87 -1.26 0.15 113.55 118.25 2qux h SER 101 Ca 0.10 -0.19 -0.05 0.00 -1.23 0.00 0.00 61.79 60.42 2qux h SER 101 Cb 0.59 -0.17 -0.03 0.00 -0.44 0.00 0.00 62.40 62.35 2qux h SER 101 CO 0.04 0.68 0.14 0.25 -0.53 0.00 0.00 176.83 177.41 2qux h LEU 102 N 0.60 0.84 0.37 2.23 5.85 -1.45 -1.08 115.31 122.67 2qux h LEU 102 Ca 0.15 -0.16 -0.02 0.00 0.84 0.00 0.00 57.88 58.69 2qux h LEU 102 Cb 0.25 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.06 2qux h LEU 102 CO -0.01 0.82 -0.18 0.22 -0.34 0.00 0.00 178.44 178.96 2qux h TYR 103 N 0.87 -0.46 -0.98 1.25 3.20 -1.15 -2.52 116.97 117.17 2qux h TYR 103 Ca 0.19 -0.01 0.05 0.00 3.14 0.00 0.00 58.73 62.10 2qux h TYR 103 Cb 0.31 0.15 -0.06 0.00 1.54 0.00 0.00 36.73 38.67 2qux h TYR 103 CO 0.02 -0.15 0.64 -0.44 -1.64 0.00 0.00 178.16 176.59 2qux h ASP 104 N -0.78 1.03 -0.51 -2.11 3.32 -0.67 -0.20 116.42 116.51 2qux h ASP 104 Ca -0.05 0.00 -0.09 0.00 0.02 0.00 0.00 57.03 56.91 2qux h ASP 104 Cb 0.52 -0.22 -0.02 0.00 0.22 0.00 0.00 39.33 39.83 2qux h ASP 104 CO 0.08 0.68 -0.01 -0.07 -1.72 0.00 0.00 179.24 178.20 2qux h LEU 105 N 1.18 0.92 -0.31 1.55 3.38 -1.29 -2.27 115.31 118.47 2qux h LEU 105 Ca 0.41 -0.25 -0.10 0.00 0.09 0.00 0.00 57.88 58.03 2qux h LEU 105 Cb 0.11 -0.25 -0.01 0.00 0.09 0.00 0.00 40.66 40.60 2qux h LEU 105 CO -0.16 0.99 -0.21 0.74 0.09 0.00 0.00 178.44 179.89 2qux h THR 106 N 0.87 1.29 -0.73 0.22 2.02 -0.96 0.51 112.91 116.14 2qux h THR 106 Ca 0.16 -1.35 0.05 0.00 0.77 0.00 0.00 66.41 66.04 2qux h THR 106 Cb 0.53 1.48 -0.04 0.00 -1.74 0.00 0.00 68.15 68.37 2qux h THR 106 CO 0.03 0.44 0.48 0.50 0.37 0.00 0.00 175.52 177.33 2qux h LYS 107 N 0.46 0.79 0.12 6.66 3.64 -1.05 -0.20 116.57 126.99 2qux h LYS 107 Ca 0.06 -0.05 -0.01 0.00 -1.27 0.00 0.00 60.65 59.39 2qux h LYS 107 Cb 0.76 -0.18 0.00 0.00 -0.41 0.00 0.00 32.23 32.40 2qux h LYS 107 CO 0.06 0.52 -0.06 0.77 -2.27 0.00 0.00 179.45 178.47 2qux h SER 108 N 0.82 -0.14 -0.60 4.20 0.02 -1.31 -2.52 113.55 114.02 2qux h SER 108 Ca 0.30 -0.37 0.12 0.00 -0.84 0.00 0.00 61.79 61.00 2qux h SER 108 Cb 0.17 0.04 -0.10 0.00 0.14 0.00 0.00 62.40 62.64 2qux h SER 108 CO -0.10 0.34 -0.02 0.25 -1.14 0.00 0.00 176.83 176.16 2qux h LEU 109 N -0.65 -0.31 -0.67 5.07 5.85 -0.49 -0.51 115.31 123.59 2qux h LEU 109 Ca -0.02 0.15 -0.08 0.00 0.84 0.00 0.00 57.88 58.78 2qux h LEU 109 Cb 0.50 0.28 -0.03 0.00 0.37 0.00 0.00 40.66 41.79 2qux h LEU 109 CO 0.03 -0.12 0.11 0.58 -0.34 0.00 0.00 178.44 178.69 2qux h VAL 110 N 0.09 1.26 0.00 1.05 2.07 -1.15 -3.13 116.25 116.45 2qux h VAL 110 Ca 0.31 -1.04 0.00 0.00 0.82 0.00 0.00 66.70 66.78 2qux h VAL 110 Cb 0.49 0.63 0.00 0.00 -1.52 0.00 0.00 31.29 30.89 2qux h VAL 110 CO -0.53 0.39 0.00 0.00 0.02 0.00 0.00 177.57 177.45 2qux n ALA 111 N -2.47 1.78 -1.77 1.67 0.00 -0.28 -4.56 120.51 114.89 2qux n ALA 111 Ca 0.04 0.05 -0.40 0.00 0.00 0.00 0.00 53.44 53.13 2qux n ALA 111 Cb 0.29 -1.39 -0.01 0.00 0.00 0.00 0.00 19.45 18.35 2qux n ALA 111 CO 0.00 0.00 0.00 0.95 0.00 0.00 0.00 177.50 178.45 2qux s THR 112 N -3.24 2.68 0.42 0.00 -4.23 -0.74 -4.92 115.64 105.61 2qux s THR 112 Ca 0.06 0.63 0.15 0.00 -1.18 0.00 0.00 61.69 61.35 2qux s THR 112 Cb 0.10 -3.38 0.35 0.00 1.34 0.00 0.00 72.50 70.92 2qux s THR 112 CO 0.42 0.11 1.91 0.28 -0.54 0.00 0.00 174.62 176.80 2qux h SER 113 N 2.87 0.41 -1.00 3.99 0.02 -1.91 -2.40 113.55 115.54 2qux h SER 113 Ca -0.49 0.02 0.02 0.00 -0.84 0.00 0.00 61.79 60.50 2qux h SER 113 Cb 1.24 -0.06 -0.05 0.00 0.14 0.00 0.00 62.40 63.67 2qux h SER 113 CO 0.63 0.21 0.66 -0.61 -1.14 0.00 0.00 176.83 176.58 2qux h GLN 114 N 0.43 1.29 0.01 3.45 4.15 -1.92 -0.56 115.11 121.98 2qux h GLN 114 Ca 0.38 -0.08 -0.22 0.00 0.77 0.00 0.00 58.65 59.50 2qux h GLN 114 Cb 0.85 -0.29 -0.03 0.00 0.21 0.00 0.00 27.48 28.22 2qux h GLN 114 CO -0.13 0.86 -1.07 0.28 -1.93 0.00 0.00 178.83 176.84 2qux h VAL 115 N 1.33 1.64 -0.80 2.39 2.07 -1.72 -2.68 116.25 118.49 2qux h VAL 115 Ca 0.37 -3.34 0.03 0.00 0.82 0.00 0.00 66.70 64.58 2qux h VAL 115 Cb -0.13 2.83 -0.05 0.00 -1.52 0.00 0.00 31.29 32.43 2qux h VAL 115 CO -0.09 0.94 0.51 -0.08 0.02 0.00 0.00 177.57 178.87 2qux h GLU 116 N 0.01 0.96 -0.28 1.57 4.81 -1.21 -2.41 114.58 118.02 2qux h GLU 116 Ca -0.04 -0.06 -0.10 0.00 -0.13 0.00 0.00 59.36 59.03 2qux h GLU 116 Cb 1.81 -0.22 -0.01 0.00 0.63 0.00 0.00 28.75 30.96 2qux h GLU 116 CO 0.13 0.63 -0.27 -0.44 -0.73 0.00 0.00 179.01 178.34 2qux h ASP 117 N 0.98 0.56 -0.54 1.04 5.19 -1.10 0.34 116.42 122.90 2qux h ASP 117 Ca 0.32 -0.20 -0.05 0.00 -0.62 0.00 0.00 57.03 56.48 2qux h ASP 117 Cb 0.02 -0.15 -0.02 0.00 0.18 0.00 0.00 39.33 39.35 2qux h ASP 117 CO -0.11 0.81 0.13 0.25 -3.12 0.00 0.00 179.24 177.19 2qux h LEU 118 N 0.48 0.82 0.08 1.55 5.85 -1.34 0.95 115.31 123.69 2qux h LEU 118 Ca 0.07 -0.23 -0.18 0.00 0.84 0.00 0.00 57.88 58.38 2qux h LEU 118 Cb 0.72 -0.22 0.00 0.00 0.37 0.00 0.00 40.66 41.53 2qux h LEU 118 CO 0.05 0.84 -0.86 0.58 -0.34 0.00 0.00 178.44 178.71 2qux h VAL 119 N 0.76 1.36 0.02 1.05 2.07 -1.39 -2.29 116.25 117.84 2qux h VAL 119 Ca 0.17 -2.41 -0.21 0.00 0.82 0.00 0.00 66.70 65.07 2qux h VAL 119 Cb 0.34 2.99 -0.02 0.00 -1.52 0.00 0.00 31.29 33.08 2qux h VAL 119 CO 0.00 0.64 -0.99 0.58 0.02 0.00 0.00 177.57 177.83 2qux h VAL 120 N -0.57 1.63 0.00 2.57 2.07 -1.04 -3.40 116.25 117.52 2qux h VAL 120 Ca -0.18 -3.15 0.00 0.00 0.82 0.00 0.00 66.70 64.19 2qux h VAL 120 Cb 1.49 2.75 0.00 0.00 -1.52 0.00 0.00 31.29 34.01 2qux h VAL 120 CO 0.05 0.90 0.00 0.59 0.02 0.00 0.00 177.57 179.13 2qux n ASN 121 N -3.46 0.72 -1.66 0.57 3.02 0.18 -5.04 115.26 109.59 2qux n ASN 121 Ca -0.02 -1.15 -0.16 0.00 -0.03 0.00 0.00 54.58 53.22 2qux n ASN 121 Cb 0.91 0.00 -0.03 0.00 -0.61 0.00 0.00 39.78 40.05 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 -0.08 -1.56 -4.66 3.41 4.77 -0.36 -4.93 117.00 113.60 2qux n LEU 122 Ca 0.00 0.13 -0.42 0.00 -0.03 0.00 0.00 56.01 55.69 2qux n LEU 122 Cb 0.17 -2.39 -0.04 0.00 -2.33 0.00 0.00 43.42 38.83 2qux n LEU 122 CO 0.00 -0.40 0.64 -0.69 -1.33 0.00 0.00 177.39 175.61 2qux s VAL 123 N -2.75 4.85 0.90 4.08 1.01 -1.12 -4.94 120.40 122.43 2qux s VAL 123 Ca 0.00 1.63 -0.10 0.00 0.00 0.00 0.00 61.98 63.50 2qux s VAL 123 Cb 0.00 -4.14 0.14 0.00 0.00 0.00 0.00 36.38 32.38 2qux s VAL 123 CO 0.00 -0.02 1.14 -2.84 0.00 0.00 0.00 175.10 173.38 2qux s PRO 124 N 2.48 1.12 0.50 2.72 0.02 -1.26 -3.66 135.00 136.92 2qux s PRO 124 Ca 0.37 1.52 -0.20 0.00 0.02 0.00 0.00 61.00 62.71 2qux s PRO 124 Cb -0.16 -1.74 -0.08 0.00 0.02 0.00 0.00 34.50 32.54 2qux s PRO 124 CO 0.10 -2.55 1.06 -0.51 -0.33 0.00 0.00 177.00 174.77 2qux s LEU 125 N -6.55 3.83 0.00 -5.54 1.43 -1.26 -4.86 118.68 105.73 2qux s LEU 125 Ca 0.66 2.00 0.00 0.00 -1.03 0.00 0.00 54.13 55.76 2qux s LEU 125 Cb -0.22 -4.56 0.00 0.00 0.03 0.00 0.00 46.19 41.44 2qux s LEU 125 CO 0.58 -0.89 0.00 0.61 0.23 0.00 0.00 176.35 176.88 2qux n GLY 126 N -0.14 1.92 0.00 -3.19 0.00 -1.26 -5.23 105.19 97.30 2qux n GLY 126 Ca 0.10 -0.55 0.00 0.00 0.00 0.00 0.00 46.02 45.57 2qux n GLY 126 CO 0.00 0.00 0.00 -2.13 0.00 0.00 0.00 173.32 171.19