#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2qux s ILE 4 N 0.00 5.22 -0.31 2.28 2.07 -1.02 -4.98 121.20 124.47 2qux s ILE 4 Ca 0.00 0.72 0.03 0.00 -1.41 0.00 0.00 60.65 59.99 2qux s ILE 4 Cb 0.00 -3.70 0.09 0.00 0.13 0.00 0.00 42.46 38.98 2qux s ILE 4 CO 0.00 0.41 0.02 -0.69 -1.91 0.00 0.00 174.94 172.77 2qux s VAL 5 N 0.18 2.06 0.42 4.00 1.01 -1.26 -1.28 120.40 125.53 2qux s VAL 5 Ca 0.21 -2.03 -0.14 0.00 0.00 0.00 0.00 61.98 60.02 2qux s VAL 5 Cb -0.14 -2.44 -0.08 0.00 0.00 0.00 0.00 36.38 33.72 2qux s VAL 5 CO 0.08 -0.46 0.84 -0.76 0.00 0.00 0.00 175.10 174.79 2qux s LEU 6 N 1.05 3.82 -0.33 3.92 1.43 -0.66 -4.84 118.68 123.07 2qux s LEU 6 Ca 0.06 1.32 -0.02 0.00 -1.03 0.00 0.00 54.13 54.46 2qux s LEU 6 Cb -0.19 -4.20 0.12 0.00 0.03 0.00 0.00 46.19 41.94 2qux s LEU 6 CO -0.09 -0.42 0.16 -0.44 0.23 0.00 0.00 176.35 175.80 2qux s SER 7 N -2.91 3.40 -0.77 2.29 0.01 -1.26 0.65 113.70 115.10 2qux s SER 7 Ca 0.55 -1.78 -0.26 0.00 1.31 0.00 0.00 55.95 55.77 2qux s SER 7 Cb -0.10 -0.49 0.02 0.00 0.21 0.00 0.00 66.02 65.66 2qux s SER 7 CO 0.28 -0.37 1.45 -0.69 0.41 0.00 0.00 173.24 174.31 2qux s VAL 8 N 1.51 3.67 0.00 3.43 1.01 -0.41 -4.71 120.40 124.91 2qux s VAL 8 Ca 0.13 0.13 0.00 0.00 0.00 0.00 0.00 61.98 62.24 2qux s VAL 8 Cb -0.19 -4.72 0.00 0.00 0.00 0.00 0.00 36.38 31.47 2qux s VAL 8 CO -0.18 -1.65 0.00 0.61 0.00 0.00 0.00 175.10 173.87 2qux n GLY 9 N 5.78 1.35 0.00 4.51 0.00 -1.26 -2.17 105.19 113.40 2qux n GLY 9 Ca 0.13 0.17 0.03 0.00 0.00 0.00 0.00 46.02 46.35 2qux n GLY 9 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2qux n GLU 10 N 0.00 2.57 -2.17 1.61 4.71 -1.26 -4.99 120.64 121.10 2qux n GLU 10 Ca 0.00 -0.03 -0.43 0.00 -0.01 0.00 0.00 57.16 56.69 2qux n GLU 10 Cb 0.00 -0.97 -0.02 0.00 -1.01 0.00 0.00 31.44 29.44 2qux n GLU 10 CO 0.00 0.00 0.00 0.00 0.09 0.00 0.00 177.13 177.22 2qux s ALA 11 N -2.01 3.40 0.22 0.62 0.00 -0.92 -5.01 121.76 118.05 2qux s ALA 11 Ca -0.00 0.51 -0.05 0.00 0.00 0.00 0.00 51.96 52.42 2qux s ALA 11 Cb 0.04 -3.79 -0.06 0.00 0.00 0.00 0.00 23.12 19.31 2qux s ALA 11 CO 0.26 -1.73 0.48 0.95 0.00 0.00 0.00 175.76 175.72 2qux s THR 12 N 4.68 5.07 -0.22 0.00 -4.23 -1.26 -1.28 115.64 118.39 2qux s THR 12 Ca 0.68 0.09 -0.03 0.00 -1.18 0.00 0.00 61.69 61.25 2qux s THR 12 Cb -0.25 -3.67 0.07 0.00 1.34 0.00 0.00 72.50 69.99 2qux s THR 12 CO 0.27 -0.14 0.07 -0.13 -0.54 0.00 0.00 174.62 174.15 2qux s ARG 13 N -3.08 0.45 -0.28 3.99 1.81 0.21 -4.97 118.95 117.08 2qux s ARG 13 Ca 0.43 -0.47 -0.17 0.00 -1.72 0.00 0.00 55.73 53.81 2qux s ARG 13 Cb -0.11 -1.87 -0.03 0.00 -0.45 0.00 0.00 34.95 32.49 2qux s ARG 13 CO 0.26 -0.77 0.46 0.99 -0.68 0.00 0.00 175.30 175.56 2qux s THR 14 N 1.92 5.10 -0.17 0.02 2.01 -1.26 -1.66 115.64 121.61 2qux s THR 14 Ca 0.03 0.69 -0.08 0.00 0.31 0.00 0.00 61.69 62.64 2qux s THR 14 Cb -0.17 -3.80 -0.04 0.00 0.01 0.00 0.00 72.50 68.50 2qux s THR 14 CO -0.16 0.07 0.09 -0.76 -0.69 0.00 0.00 174.62 173.17 2qux s LEU 15 N 2.23 4.02 -0.03 4.42 1.02 -0.41 -4.31 118.68 125.62 2qux s LEU 15 Ca 0.18 0.20 0.03 0.00 0.02 0.00 0.00 54.13 54.57 2qux s LEU 15 Cb -0.16 -2.01 -0.03 0.00 0.02 0.00 0.00 46.19 44.02 2qux s LEU 15 CO 0.10 0.24 -0.11 0.42 0.02 0.00 0.00 176.35 177.02 2qux s THR 16 N -0.02 3.35 0.34 5.49 -4.23 -0.99 -2.42 115.64 117.17 2qux s THR 16 Ca 0.08 -0.74 -0.27 0.00 -1.18 0.00 0.00 61.69 59.58 2qux s THR 16 Cb -0.12 -2.38 -0.13 0.00 1.34 0.00 0.00 72.50 71.21 2qux s THR 16 CO 0.00 0.50 1.02 1.21 -0.54 0.00 0.00 174.62 176.81 2qux n GLU 17 N 1.97 1.40 0.00 3.99 4.07 -1.26 -2.34 120.64 128.47 2qux n GLU 17 Ca -0.17 0.49 0.00 0.00 -0.06 0.00 0.00 57.16 57.43 2qux n GLU 17 Cb 0.52 -1.94 0.00 0.00 -0.06 0.00 0.00 31.44 29.97 2qux n GLU 17 CO 0.00 0.00 0.00 -0.89 -0.06 0.00 0.00 177.13 176.18 2qux n ILE 18 N -0.03 0.00 -3.49 6.31 5.41 -0.13 -4.90 119.36 122.54 2qux n ILE 18 Ca 0.09 0.00 -0.20 0.00 1.00 0.00 0.00 62.75 63.64 2qux n ILE 18 Cb 0.35 -0.96 -0.13 0.00 -0.71 0.00 0.00 39.64 38.19 2qux n ILE 18 CO 0.00 0.00 0.00 -1.58 0.00 0.00 0.00 176.55 174.97 2qux s GLN 19 N -1.98 0.21 -0.18 0.38 0.74 -1.19 -5.02 119.66 112.62 2qux s GLN 19 Ca 0.00 -0.02 -0.02 0.00 0.05 0.00 0.00 55.36 55.38 2qux s GLN 19 Cb 0.00 -1.14 -0.01 0.00 1.10 0.00 0.00 33.01 32.97 2qux s GLN 19 CO 0.00 -0.80 -0.10 0.45 -0.55 0.00 0.00 175.29 174.29 2qux s SER 20 N 2.28 3.99 0.44 6.67 0.15 -1.26 -1.81 113.70 124.15 2qux s SER 20 Ca 0.07 -0.41 0.03 0.00 0.70 0.00 0.00 55.95 56.34 2qux s SER 20 Cb -0.15 -1.65 0.03 0.00 -1.71 0.00 0.00 66.02 62.54 2qux s SER 20 CO -0.20 0.06 0.22 0.41 1.20 0.00 0.00 173.24 174.93 2qux n THR 21 N 4.27 0.00 0.04 6.45 -1.04 0.26 -5.02 114.28 119.24 2qux n THR 21 Ca -0.19 -1.84 0.02 0.00 -2.04 0.00 0.00 64.05 60.00 2qux n THR 21 Cb 0.51 0.05 0.36 0.00 -1.82 0.00 0.00 70.33 69.43 2qux n THR 21 CO 0.00 0.00 0.00 0.00 -0.64 0.00 0.00 175.07 174.43 2qux h ALA 22 N 0.86 1.49 0.00 2.41 0.00 -2.00 -3.39 119.26 118.63 2qux h ALA 22 Ca -0.30 -0.16 -0.19 0.00 0.00 0.00 0.00 54.91 54.25 2qux h ALA 22 Cb 1.04 -0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.67 2qux h ALA 22 CO 0.49 0.37 -1.65 -0.40 0.00 0.00 0.00 179.25 178.05 2qux n ASP 23 N -4.32 1.10 -4.91 0.00 5.75 -1.26 -4.97 116.55 107.93 2qux n ASP 23 Ca 0.01 0.12 -0.29 0.00 -0.01 0.00 0.00 54.79 54.62 2qux n ASP 23 Cb 0.21 -0.33 -0.04 0.00 -1.03 0.00 0.00 41.12 39.94 2qux n ASP 23 CO 0.00 0.00 0.00 -0.60 -0.11 0.00 0.00 177.20 176.49 2qux s ARG 24 N -2.22 3.38 -0.04 0.11 3.52 -1.26 -2.10 118.95 120.34 2qux s ARG 24 Ca -0.16 -0.53 -0.11 0.00 -0.13 0.00 0.00 55.73 54.80 2qux s ARG 24 Cb 0.06 -2.98 0.02 0.00 -1.56 0.00 0.00 34.95 30.49 2qux s ARG 24 CO 0.21 0.57 0.25 -1.14 -0.81 0.00 0.00 175.30 174.39 2qux s GLN 25 N -2.75 0.50 -0.05 5.12 0.74 -0.47 -0.57 119.66 122.18 2qux s GLN 25 Ca 0.34 -0.05 0.00 0.00 0.05 0.00 0.00 55.36 55.70 2qux s GLN 25 Cb -0.12 0.22 0.02 0.00 1.10 0.00 0.00 33.01 34.24 2qux s GLN 25 CO 0.28 -0.12 -0.02 0.42 -0.55 0.00 0.00 175.29 175.30 2qux s ILE 26 N -0.84 0.41 0.31 -2.34 1.01 -0.75 -2.27 121.20 116.73 2qux s ILE 26 Ca -0.09 -0.00 0.10 0.00 0.00 0.00 0.00 60.65 60.66 2qux s ILE 26 Cb -0.05 -0.50 -0.05 0.00 0.01 0.00 0.00 42.46 41.87 2qux s ILE 26 CO 0.02 0.22 -0.06 -0.36 0.00 0.00 0.00 174.94 174.76 2qux s PHE 27 N 1.29 2.50 -0.29 3.97 0.40 0.18 -0.96 117.98 125.07 2qux s PHE 27 Ca -0.05 -0.37 -0.18 0.00 -0.60 0.00 0.00 56.93 55.73 2qux s PHE 27 Cb -0.13 -1.28 0.14 0.00 0.51 0.00 0.00 43.02 42.25 2qux s PHE 27 CO -0.02 0.58 0.96 -2.00 0.70 0.00 0.00 175.22 175.45 2qux s GLU 28 N -3.64 0.43 -0.26 0.44 2.12 -0.99 -1.63 118.70 115.18 2qux s GLU 28 Ca 0.33 0.69 -0.29 0.00 0.36 0.00 0.00 54.97 56.05 2qux s GLU 28 Cb -0.02 0.11 -0.00 0.00 0.26 0.00 0.00 34.13 34.47 2qux s GLU 28 CO 0.18 -0.08 1.31 -2.00 -0.54 0.00 0.00 175.26 174.13 2qux s GLU 29 N 1.14 4.00 -1.43 4.30 2.12 0.94 -2.35 118.70 127.43 2qux s GLU 29 Ca -0.07 1.39 -0.10 0.00 0.36 0.00 0.00 54.97 56.55 2qux s GLU 29 Cb -0.04 -3.86 0.06 0.00 0.26 0.00 0.00 34.13 30.55 2qux s GLU 29 CO -0.14 -1.02 2.36 1.63 -0.54 0.00 0.00 175.26 177.56 2qux n LYS 30 N 7.14 3.65 -3.80 4.30 4.76 -1.26 -4.46 118.16 128.48 2qux n LYS 30 Ca 0.15 -2.93 -0.13 0.00 -2.87 0.00 0.00 58.31 52.53 2qux n LYS 30 Cb 0.46 -2.93 -0.13 0.00 -1.84 0.00 0.00 35.03 30.59 2qux n LYS 30 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 2qux s VAL 31 N 1.26 -0.01 0.00 -0.18 1.01 -1.26 -5.11 120.40 116.11 2qux s VAL 31 Ca 0.52 0.04 0.00 0.00 0.00 0.00 0.00 61.98 62.54 2qux s VAL 31 Cb 0.15 -0.22 0.00 0.00 0.00 0.00 0.00 36.38 36.31 2qux s VAL 31 CO -0.06 0.02 0.00 0.61 0.00 0.00 0.00 175.10 175.67 2qux n GLY 32 N 3.27 -0.91 3.66 4.51 0.00 -1.26 -4.92 105.19 109.55 2qux n GLY 32 Ca -0.16 -1.19 -0.30 0.00 0.00 0.00 0.00 46.02 44.37 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 0.88 0.17 1.61 0.04 -1.26 -4.93 135.00 131.52 2qux s PRO 33 Ca 0.00 1.32 0.21 0.00 0.04 0.00 0.00 61.00 62.57 2qux s PRO 33 Cb 0.00 -1.73 0.87 0.00 0.04 0.00 0.00 34.50 33.68 2qux s PRO 33 CO 0.00 -2.65 1.64 1.28 0.04 0.00 0.00 177.00 177.31 2qux n LEU 34 N -4.22 0.46 -4.78 -3.56 4.32 -1.26 -4.66 117.00 103.29 2qux n LEU 34 Ca 0.10 0.61 -0.31 0.00 -0.02 0.00 0.00 56.01 56.39 2qux n LEU 34 Cb 0.53 -0.55 -0.06 0.00 -1.62 0.00 0.00 43.42 41.72 2qux n LEU 34 CO 0.52 -0.45 -0.26 0.54 -1.22 0.00 0.00 177.39 176.52 2qux s VAL 35 N -3.21 4.58 -0.86 4.08 0.11 -1.26 -4.77 120.40 119.07 2qux s VAL 35 Ca 0.05 -0.71 0.00 0.00 -2.93 0.00 0.00 61.98 58.39 2qux s VAL 35 Cb 0.10 -3.20 0.00 0.00 -1.53 0.00 0.00 36.38 31.75 2qux s VAL 35 CO 0.36 0.15 0.00 0.61 -3.33 0.00 0.00 175.10 172.89 2qux n GLY 36 N 0.53 0.12 3.76 6.54 0.00 -1.26 -4.99 105.19 109.89 2qux n GLY 36 Ca -0.09 -0.49 -0.39 0.00 0.00 0.00 0.00 46.02 45.05 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 -4.27 4.71 0.08 1.61 0.52 -1.26 -4.26 118.95 116.07 2qux s ARG 37 Ca 0.00 1.52 -0.32 0.00 -0.52 0.00 0.00 55.73 56.41 2qux s ARG 37 Cb 0.00 -3.11 -0.11 0.00 0.52 0.00 0.00 34.95 32.24 2qux s ARG 37 CO 0.00 0.36 1.82 -0.11 0.02 0.00 0.00 175.30 177.40 2qux n LEU 38 N 1.13 3.80 -3.99 2.53 7.94 -1.26 -4.75 117.00 122.41 2qux n LEU 38 Ca -0.01 0.99 -0.21 0.00 -1.11 0.00 0.00 56.01 55.68 2qux n LEU 38 Cb 0.47 -1.49 -0.16 0.00 0.53 0.00 0.00 43.42 42.77 2qux n LEU 38 CO 0.49 0.07 -0.44 -0.60 -1.11 0.00 0.00 177.39 175.80 2qux s ARG 39 N 2.90 1.04 -0.15 1.96 3.52 -1.04 -0.04 118.95 127.14 2qux s ARG 39 Ca 0.84 -0.29 0.01 0.00 -0.13 0.00 0.00 55.73 56.17 2qux s ARG 39 Cb -0.55 -0.96 0.02 0.00 -1.56 0.00 0.00 34.95 31.90 2qux s ARG 39 CO 0.41 0.07 -0.18 -1.17 -0.81 0.00 0.00 175.30 173.61 2qux s LEU 40 N 0.38 1.94 -0.40 -0.88 2.96 -0.64 -0.88 118.68 121.15 2qux s LEU 40 Ca -0.06 -0.56 -0.10 0.00 -0.22 0.00 0.00 54.13 53.19 2qux s LEU 40 Cb -0.11 -1.33 0.06 0.00 0.50 0.00 0.00 46.19 45.32 2qux s LEU 40 CO 0.01 0.00 0.24 -0.89 -1.32 0.00 0.00 176.35 174.39 2qux s THR 41 N 1.20 4.31 -0.11 3.68 2.01 -0.22 0.52 115.64 127.03 2qux s THR 41 Ca 0.01 -1.24 -0.03 0.00 0.31 0.00 0.00 61.69 60.74 2qux s THR 41 Cb -0.14 -3.56 -0.03 0.00 0.01 0.00 0.00 72.50 68.77 2qux s THR 41 CO -0.08 -0.42 0.02 0.00 -0.69 0.00 0.00 174.62 173.45 2qux s ALA 42 N 1.46 3.32 -0.12 7.40 0.00 -0.96 -1.03 121.76 131.84 2qux s ALA 42 Ca 0.02 -0.78 -0.10 0.00 0.00 0.00 0.00 51.96 51.10 2qux s ALA 42 Cb -0.22 -1.61 0.03 0.00 0.00 0.00 0.00 23.12 21.33 2qux s ALA 42 CO 0.03 0.47 0.31 -1.54 0.00 0.00 0.00 175.76 175.04 2qux s SER 43 N -0.52 -0.32 -0.03 0.00 1.04 0.51 -1.36 113.70 113.01 2qux s SER 43 Ca 0.09 0.62 0.06 0.00 0.48 0.00 0.00 55.95 57.21 2qux s SER 43 Cb -0.12 0.62 -0.01 0.00 0.10 0.00 0.00 66.02 66.61 2qux s SER 43 CO 0.02 -0.11 -0.22 -0.22 0.98 0.00 0.00 173.24 173.68 2qux s LEU 44 N 0.29 2.03 -0.23 2.42 2.96 -0.89 -0.87 118.68 124.38 2qux s LEU 44 Ca -0.01 -0.42 -0.15 0.00 -0.22 0.00 0.00 54.13 53.33 2qux s LEU 44 Cb -0.03 -1.18 0.07 0.00 0.50 0.00 0.00 46.19 45.55 2qux s LEU 44 CO -0.01 0.25 0.57 -0.60 -1.32 0.00 0.00 176.35 175.25 2qux s ARG 45 N -0.36 0.60 0.09 1.98 3.52 -1.00 -4.66 118.95 119.12 2qux s ARG 45 Ca 0.04 0.99 0.04 0.00 -0.13 0.00 0.00 55.73 56.67 2qux s ARG 45 Cb -0.10 0.12 -0.04 0.00 -1.56 0.00 0.00 34.95 33.37 2qux s ARG 45 CO 0.01 -0.14 0.07 1.14 -0.81 0.00 0.00 175.30 175.56 2qux s GLN 46 N 1.28 2.80 0.86 5.12 -2.07 -1.26 -0.05 119.66 126.34 2qux s GLN 46 Ca -0.08 -0.75 -0.12 0.00 -1.82 0.00 0.00 55.36 52.59 2qux s GLN 46 Cb -0.06 -2.67 0.11 0.00 -1.09 0.00 0.00 33.01 29.30 2qux s GLN 46 CO -0.13 0.55 1.10 0.54 -1.32 0.00 0.00 175.29 176.03 2qux s ASN 47 N -2.46 3.92 0.22 12.60 4.22 -0.45 -4.93 114.94 128.06 2qux s ASN 47 Ca 0.29 1.26 -0.09 0.00 -2.14 0.00 0.00 52.86 52.18 2qux s ASN 47 Cb -0.12 -1.95 0.20 0.00 1.28 0.00 0.00 41.25 40.67 2qux s ASN 47 CO 0.21 -2.33 1.87 1.23 -2.04 0.00 0.00 177.10 176.05 2qux h GLY 48 N -1.34 1.12 1.76 0.45 0.00 -2.00 -1.33 103.07 101.74 2qux h GLY 48 Ca -0.49 -0.39 0.00 0.00 0.00 0.00 0.00 47.33 46.45 2qux h GLY 48 CO 0.59 0.35 0.00 0.00 0.00 0.00 0.00 176.54 177.48 2qux n ALA 49 N -2.32 1.77 -2.09 3.60 0.00 -1.26 -4.90 120.51 115.31 2qux n ALA 49 Ca 0.09 -0.06 -0.19 0.00 0.00 0.00 0.00 53.44 53.27 2qux n ALA 49 Cb 0.06 -1.24 -0.04 0.00 0.00 0.00 0.00 19.45 18.23 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 -1.38 -1.48 -0.00 0.00 4.76 -0.50 -4.92 118.16 114.63 2qux n LYS 50 Ca 0.06 1.03 0.10 0.00 -2.87 0.00 0.00 58.31 56.63 2qux n LYS 50 Cb 0.14 -5.52 -0.12 0.00 -1.84 0.00 0.00 35.03 27.69 2qux n LYS 50 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 2qux n THR 51 N -3.46 0.01 -3.56 -0.18 -2.24 -1.26 -4.82 114.28 98.76 2qux n THR 51 Ca -0.22 -0.16 -0.11 0.00 -2.27 0.00 0.00 64.05 61.29 2qux n THR 51 Cb 0.66 0.64 -0.04 0.00 -2.10 0.00 0.00 70.33 69.50 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 -3.16 -1.17 0.06 6.98 0.00 -1.26 -1.58 121.76 121.63 2qux s ALA 52 Ca 0.03 0.16 0.09 0.00 0.00 0.00 0.00 51.96 52.24 2qux s ALA 52 Cb 0.15 0.74 -0.03 0.00 0.00 0.00 0.00 23.12 23.98 2qux s ALA 52 CO 0.87 -0.68 -0.25 0.71 0.00 0.00 0.00 175.76 176.42 2qux s TYR 53 N -3.71 2.17 -0.24 0.00 2.02 0.13 -1.33 117.35 116.38 2qux s TYR 53 Ca 0.02 -0.40 -0.01 0.00 -0.37 0.00 0.00 57.07 56.31 2qux s TYR 53 Cb 0.01 -1.27 0.03 0.00 -0.40 0.00 0.00 41.96 40.33 2qux s TYR 53 CO -0.12 0.16 -0.09 1.03 -1.57 0.00 0.00 175.55 174.96 2qux s ARG 54 N -1.40 2.81 -0.20 -0.62 1.81 0.93 -1.49 118.95 120.78 2qux s ARG 54 Ca 0.11 -0.99 -0.15 0.00 -1.72 0.00 0.00 55.73 52.98 2qux s ARG 54 Cb -0.10 -2.91 -0.04 0.00 -0.45 0.00 0.00 34.95 31.45 2qux s ARG 54 CO 0.03 -0.38 0.34 0.08 -0.68 0.00 0.00 175.30 174.68 2qux s VAL 55 N 1.30 5.24 -0.08 3.52 1.01 -0.41 -2.38 120.40 128.61 2qux s VAL 55 Ca 0.00 0.59 0.05 0.00 0.00 0.00 0.00 61.98 62.62 2qux s VAL 55 Cb -0.16 -3.67 -0.00 0.00 0.00 0.00 0.00 36.38 32.54 2qux s VAL 55 CO -0.06 0.29 -0.23 0.20 0.00 0.00 0.00 175.10 175.30 2qux s ASN 56 N 0.96 2.94 -0.05 3.32 -0.87 -0.05 -0.76 114.94 120.43 2qux s ASN 56 Ca 0.17 -0.51 0.02 0.00 -1.57 0.00 0.00 52.86 50.96 2qux s ASN 56 Cb -0.14 -1.10 0.02 0.00 -0.02 0.00 0.00 41.25 40.00 2qux s ASN 56 CO 0.07 0.19 -0.09 -0.76 -2.57 0.00 0.00 177.10 173.94 2qux s LEU 57 N 0.14 1.54 -0.16 0.60 1.43 -0.76 -0.36 118.68 121.11 2qux s LEU 57 Ca -0.12 -0.21 -0.00 0.00 -1.03 0.00 0.00 54.13 52.77 2qux s LEU 57 Cb -0.16 -0.63 0.04 0.00 0.03 0.00 0.00 46.19 45.47 2qux s LEU 57 CO 0.06 0.00 -0.06 -0.75 0.23 0.00 0.00 176.35 175.84 2qux s LYS 58 N 0.68 1.50 -0.24 1.70 2.20 -0.20 0.89 119.74 126.28 2qux s LYS 58 Ca -0.12 -0.53 -0.10 0.00 -0.36 0.00 0.00 55.97 54.87 2qux s LYS 58 Cb -0.14 -2.01 -0.05 0.00 -1.51 0.00 0.00 37.83 34.12 2qux s LYS 58 CO 0.02 -0.42 0.13 -1.17 -0.36 0.00 0.00 175.35 173.55 2qux s LEU 59 N 1.62 3.95 -0.22 5.43 2.96 -0.56 -1.05 118.68 130.79 2qux s LEU 59 Ca 0.01 0.04 -0.02 0.00 -0.22 0.00 0.00 54.13 53.94 2qux s LEU 59 Cb -0.15 -2.06 0.01 0.00 0.50 0.00 0.00 46.19 44.50 2qux s LEU 59 CO -0.08 0.05 -0.09 -1.81 -1.32 0.00 0.00 176.35 173.10 2qux s ASP 60 N 1.13 4.01 -0.34 3.68 -0.00 -0.06 -1.41 116.67 123.68 2qux s ASP 60 Ca 0.06 -0.68 -0.03 0.00 -0.00 0.00 0.00 52.55 51.90 2qux s ASP 60 Cb -0.14 -1.64 0.07 0.00 -0.00 0.00 0.00 42.92 41.21 2qux s ASP 60 CO 0.05 -0.06 0.09 -1.58 -0.00 0.00 0.00 175.17 173.66 2qux s GLN 61 N 1.36 2.30 0.15 8.23 0.74 0.69 -2.50 119.66 130.63 2qux s GLN 61 Ca 0.03 -1.45 -0.27 0.00 0.05 0.00 0.00 55.36 53.72 2qux s GLN 61 Cb -0.15 -3.36 -0.07 0.00 1.10 0.00 0.00 33.01 30.52 2qux s GLN 61 CO -0.06 -0.78 0.85 0.00 -0.55 0.00 0.00 175.29 174.74 2qux s ALA 62 N 1.24 3.37 -0.34 1.58 0.00 -1.26 -0.88 121.76 125.47 2qux s ALA 62 Ca 0.00 0.45 -0.21 0.00 0.00 0.00 0.00 51.96 52.21 2qux s ALA 62 Cb -0.21 -3.09 -0.00 0.00 0.00 0.00 0.00 23.12 19.83 2qux s ALA 62 CO -0.02 0.17 0.65 0.34 0.00 0.00 0.00 175.76 176.90 2qux s ASP 63 N -0.76 6.46 -0.07 0.00 2.15 -0.29 -4.96 116.67 119.20 2qux s ASP 63 Ca 0.40 0.26 0.00 0.00 0.43 0.00 0.00 52.55 53.64 2qux s ASP 63 Cb -0.23 -2.33 -0.03 0.00 -0.30 0.00 0.00 42.92 40.02 2qux s ASP 63 CO 0.28 -0.57 -0.06 -0.69 -0.17 0.00 0.00 175.17 173.96 2qux s VAL 64 N 2.71 3.79 0.02 1.11 1.01 -1.26 -1.60 120.40 126.16 2qux s VAL 64 Ca 0.25 -0.45 0.04 0.00 0.00 0.00 0.00 61.98 61.83 2qux s VAL 64 Cb -0.15 -2.55 -0.02 0.00 0.00 0.00 0.00 36.38 33.67 2qux s VAL 64 CO 0.14 0.60 -0.13 0.68 0.00 0.00 0.00 175.10 176.39 2qux s VAL 65 N -0.82 1.00 -0.58 2.92 -7.23 0.08 -4.96 120.40 110.81 2qux s VAL 65 Ca 0.12 -0.79 0.05 0.00 -1.81 0.00 0.00 61.98 59.56 2qux s VAL 65 Cb -0.11 -0.89 0.20 0.00 0.56 0.00 0.00 36.38 36.14 2qux s VAL 65 CO 0.02 0.10 0.52 -0.90 -0.31 0.00 0.00 175.10 174.52 2qux n ASP 66 N 2.27 2.00 -4.25 4.85 5.68 -1.26 -1.07 116.55 124.77 2qux n ASP 66 Ca -0.16 -3.00 -0.43 0.00 -0.50 0.00 0.00 54.79 50.69 2qux n ASP 66 Cb 0.55 -0.68 0.00 0.00 -1.14 0.00 0.00 41.12 39.86 2qux n ASP 66 CO 0.00 0.00 0.00 -1.54 -1.33 0.00 0.00 177.20 174.33 2qux n SER 67 N 1.86 5.20 0.00 -1.12 3.41 -1.26 -4.73 113.62 116.99 2qux n SER 67 Ca 0.25 -3.03 0.00 0.00 -0.26 0.00 0.00 58.87 55.82 2qux n SER 67 Cb 0.42 -1.53 0.00 0.00 -0.26 0.00 0.00 64.21 62.84 2qux n SER 67 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 2qux n GLY 68 N 3.57 2.00 3.46 5.00 0.00 -1.26 -4.91 105.19 113.04 2qux n GLY 68 Ca 0.37 -0.43 -0.33 0.00 0.00 0.00 0.00 46.02 45.63 2qux n GLY 68 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2qux s LEU 75 N 0.00 3.10 0.39 0.99 1.43 -1.26 -5.11 118.68 118.22 2qux s LEU 75 Ca 0.00 -0.19 -0.26 0.00 -1.03 0.00 0.00 54.13 52.65 2qux s LEU 75 Cb 0.00 -1.74 -0.11 0.00 0.03 0.00 0.00 46.19 44.38 2qux s LEU 75 CO 0.00 0.16 1.25 -2.65 0.23 0.00 0.00 176.35 175.34 2qux n PRO 76 N 3.56 1.93 -3.63 1.29 -0.02 -1.26 -4.56 135.00 132.30 2qux n PRO 76 Ca -0.18 0.68 -0.16 0.00 -2.02 0.00 0.00 63.50 61.83 2qux n PRO 76 Cb 0.52 -2.32 -0.07 0.00 -0.02 0.00 0.00 33.50 31.61 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 -2.08 0.86 -0.26 -0.52 2.20 -0.23 -4.98 119.74 114.73 2qux s LYS 77 Ca 0.59 0.18 -0.14 0.00 -0.36 0.00 0.00 55.97 56.25 2qux s LYS 77 Cb -0.53 0.40 -0.04 0.00 -1.51 0.00 0.00 37.83 36.14 2qux s LYS 77 CO 0.59 -0.24 0.31 0.08 -0.36 0.00 0.00 175.35 175.73 2qux s VAL 78 N -1.00 5.23 -0.09 4.02 1.01 -1.26 -0.74 120.40 127.56 2qux s VAL 78 Ca -0.10 0.45 -0.27 0.00 0.00 0.00 0.00 61.98 62.06 2qux s VAL 78 Cb -0.02 -3.64 -0.25 0.00 0.00 0.00 0.00 36.38 32.46 2qux s VAL 78 CO 0.06 0.21 0.90 0.03 0.00 0.00 0.00 175.10 176.31 2qux h ARG 79 N 8.05 0.08 -3.57 2.72 3.08 -1.68 -3.49 114.38 119.57 2qux h ARG 79 Ca -0.34 -0.11 -0.05 0.00 0.07 0.00 0.00 59.98 59.55 2qux h ARG 79 Cb 1.17 0.04 -0.08 0.00 0.08 0.00 0.00 29.97 31.17 2qux h ARG 79 CO 0.63 0.96 -0.07 1.52 -1.07 0.00 0.00 179.97 181.94 2qux s TYR 80 N -2.69 0.32 -0.06 3.04 1.13 -1.25 -5.05 117.35 112.79 2qux s TYR 80 Ca -0.17 -0.70 0.01 0.00 -1.41 0.00 0.00 57.07 54.80 2qux s TYR 80 Cb -0.01 0.26 0.02 0.00 -1.10 0.00 0.00 41.96 41.13 2qux s TYR 80 CO 0.72 -1.05 -0.08 0.99 -2.51 0.00 0.00 175.55 173.62 2qux s THR 81 N -3.90 0.79 -0.11 -3.49 2.01 -1.26 -1.14 115.64 108.53 2qux s THR 81 Ca 0.21 -0.26 -0.06 0.00 0.31 0.00 0.00 61.69 61.89 2qux s THR 81 Cb -0.01 -0.77 -0.04 0.00 0.01 0.00 0.00 72.50 71.68 2qux s THR 81 CO 0.09 0.28 0.12 -1.10 -0.69 0.00 0.00 174.62 173.33 2qux s GLN 82 N 0.89 3.38 0.03 4.92 -0.21 -0.06 -4.94 119.66 123.67 2qux s GLN 82 Ca -0.11 -0.18 0.05 0.00 0.02 0.00 0.00 55.36 55.14 2qux s GLN 82 Cb -0.15 -3.13 -0.02 0.00 1.00 0.00 0.00 33.01 30.71 2qux s GLN 82 CO 0.01 0.77 -0.16 0.08 -2.12 0.00 0.00 175.29 173.87 2qux s VAL 83 N -1.02 1.25 -0.25 1.09 1.01 -1.26 -0.22 120.40 120.99 2qux s VAL 83 Ca 0.15 -0.94 -0.03 0.00 0.00 0.00 0.00 61.98 61.16 2qux s VAL 83 Cb -0.12 -1.10 0.08 0.00 0.00 0.00 0.00 36.38 35.25 2qux s VAL 83 CO 0.04 0.14 0.08 0.86 0.00 0.00 0.00 175.10 176.23 2qux s TRP 84 N -0.70 1.02 0.19 5.22 -0.11 -0.50 -5.00 118.94 119.05 2qux s TRP 84 Ca 0.04 -1.11 0.06 0.00 1.22 0.00 0.00 56.10 56.31 2qux s TRP 84 Cb -0.07 -1.20 -0.04 0.00 -1.50 0.00 0.00 33.47 30.66 2qux s TRP 84 CO 0.01 -0.75 0.08 -1.54 -4.62 0.00 0.00 176.95 170.14 2qux s SER 85 N 1.86 5.18 0.01 5.86 1.04 -1.26 -1.50 113.70 124.88 2qux s SER 85 Ca 0.05 -0.28 0.06 0.00 0.48 0.00 0.00 55.95 56.26 2qux s SER 85 Cb -0.17 -1.24 -0.02 0.00 0.10 0.00 0.00 66.02 64.69 2qux s SER 85 CO -0.21 0.06 -0.17 -1.00 0.98 0.00 0.00 173.24 172.90 2qux s HIS 86 N -1.83 1.52 -0.18 5.02 0.09 0.26 -4.97 115.29 115.19 2qux s HIS 86 Ca 0.30 -0.32 -0.03 0.00 -0.00 0.00 0.00 55.06 55.01 2qux s HIS 86 Cb -0.09 -0.94 0.06 0.00 -0.00 0.00 0.00 32.58 31.60 2qux s HIS 86 CO 0.22 0.01 0.05 0.34 -0.00 0.00 0.00 174.74 175.35 2qux s ASP 87 N -0.71 2.73 -0.19 1.40 2.15 -1.26 -1.82 116.67 118.97 2qux s ASP 87 Ca 0.06 -0.75 -0.00 0.00 0.43 0.00 0.00 52.55 52.29 2qux s ASP 87 Cb -0.07 -0.52 0.01 0.00 -0.30 0.00 0.00 42.92 42.04 2qux s ASP 87 CO 0.00 -0.31 -0.16 -0.69 -0.17 0.00 0.00 175.17 173.84 2qux s VAL 88 N 1.92 2.40 -0.35 1.11 1.01 0.06 -4.98 120.40 121.57 2qux s VAL 88 Ca -0.00 -0.83 -0.17 0.00 0.00 0.00 0.00 61.98 60.98 2qux s VAL 88 Cb -0.17 -2.03 -0.01 0.00 0.00 0.00 0.00 36.38 34.18 2qux s VAL 88 CO -0.08 0.51 0.45 -0.89 0.00 0.00 0.00 175.10 175.10 2qux s THR 89 N 1.27 5.08 -0.15 3.92 2.01 -1.26 -1.29 115.64 125.23 2qux s THR 89 Ca 0.04 0.22 0.00 0.00 0.31 0.00 0.00 61.69 62.26 2qux s THR 89 Cb -0.14 -3.91 -0.01 0.00 0.01 0.00 0.00 72.50 68.46 2qux s THR 89 CO -0.09 -0.17 -0.14 -0.63 -0.69 0.00 0.00 174.62 172.89 2qux s ILE 90 N 2.24 2.80 0.06 1.82 1.09 -0.56 -4.98 121.20 123.67 2qux s ILE 90 Ca 0.16 -0.73 -0.17 0.00 -1.10 0.00 0.00 60.65 58.81 2qux s ILE 90 Cb -0.16 -2.18 -0.06 0.00 -1.06 0.00 0.00 42.46 39.00 2qux s ILE 90 CO 0.13 0.52 0.51 -0.69 -0.10 0.00 0.00 174.94 175.30 2qux s VAL 91 N 0.65 4.86 0.09 2.92 1.01 -1.26 0.21 120.40 128.87 2qux s VAL 91 Ca -0.08 1.02 -0.20 0.00 0.00 0.00 0.00 61.98 62.73 2qux s VAL 91 Cb -0.16 -3.81 -0.08 0.00 0.00 0.00 0.00 36.38 32.33 2qux s VAL 91 CO 0.02 0.52 1.61 0.00 0.00 0.00 0.00 175.10 177.25 2qux h ALA 92 N 4.44 0.28 -0.02 5.51 0.00 -1.61 -2.90 119.26 124.95 2qux h ALA 92 Ca -0.50 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.28 2qux h ALA 92 Cb 1.21 -0.08 0.00 0.00 0.00 0.00 0.00 17.79 18.92 2qux h ALA 92 CO 0.63 -0.11 0.00 0.27 0.00 0.00 0.00 179.25 180.04 2qux n ASN 93 N -4.80 0.13 -4.80 0.00 0.23 -1.26 -4.95 115.26 99.81 2qux n ASN 93 Ca -0.04 -1.84 -0.31 0.00 -0.53 0.00 0.00 54.58 51.87 2qux n ASN 93 Cb 0.14 -0.01 0.07 0.00 -2.08 0.00 0.00 39.78 37.90 2qux n ASN 93 CO 0.00 0.00 0.00 -0.94 -0.93 0.00 0.00 177.26 175.39 2qux s SER 94 N -1.17 4.88 0.49 0.53 1.04 -1.10 -5.03 113.70 113.35 2qux s SER 94 Ca 0.09 1.61 -0.17 0.00 0.48 0.00 0.00 55.95 57.96 2qux s SER 94 Cb 0.04 -2.40 -0.08 0.00 0.10 0.00 0.00 66.02 63.68 2qux s SER 94 CO 0.07 -1.76 0.96 0.42 0.98 0.00 0.00 173.24 173.91 2qux s THR 95 N -3.02 4.53 0.20 2.02 -4.23 -1.26 -4.98 115.64 108.91 2qux s THR 95 Ca 0.60 1.22 -0.08 0.00 -1.18 0.00 0.00 61.69 62.24 2qux s THR 95 Cb -0.15 -3.70 0.13 0.00 1.34 0.00 0.00 72.50 70.12 2qux s THR 95 CO 0.55 -0.61 1.75 -0.08 -0.54 0.00 0.00 174.62 175.69 2qux h GLU 96 N 1.11 1.15 -0.72 3.99 4.81 -1.99 -2.71 114.58 120.22 2qux h GLU 96 Ca -0.47 -0.24 0.11 0.00 -0.13 0.00 0.00 59.36 58.64 2qux h GLU 96 Cb 1.18 -0.17 -0.08 0.00 0.63 0.00 0.00 28.75 30.31 2qux h GLU 96 CO 0.62 0.96 0.33 0.00 -0.73 0.00 0.00 179.01 180.19 2qux h ALA 97 N 1.13 1.00 -0.33 2.92 0.00 -1.98 -0.11 119.26 121.88 2qux h ALA 97 Ca 0.24 0.08 -0.06 0.00 0.00 0.00 0.00 54.91 55.17 2qux h ALA 97 Cb 0.28 0.01 -0.01 0.00 0.00 0.00 0.00 17.79 18.07 2qux h ALA 97 CO -0.01 -0.12 -0.02 0.66 0.00 0.00 0.00 179.25 179.76 2qux h SER 98 N 0.53 0.60 -0.59 0.00 4.64 -1.91 -0.88 113.55 115.93 2qux h SER 98 Ca 0.37 -0.32 -0.05 0.00 -0.47 0.00 0.00 61.79 61.32 2qux h SER 98 Cb 0.48 -0.16 -0.02 0.00 -0.31 0.00 0.00 62.40 62.38 2qux h SER 98 CO -0.32 0.78 0.16 0.03 -0.87 0.00 0.00 176.83 176.60 2qux h ARG 99 N 0.40 0.94 -0.38 4.77 3.08 -1.26 -1.17 114.38 120.75 2qux h ARG 99 Ca 0.09 -0.22 -0.08 0.00 0.07 0.00 0.00 59.98 59.84 2qux h ARG 99 Cb 0.48 -0.13 -0.02 0.00 0.08 0.00 0.00 29.97 30.39 2qux h ARG 99 CO 0.02 0.85 -0.11 -0.22 -1.07 0.00 0.00 179.97 179.45 2qux h LYS 100 N 0.85 0.67 -0.04 0.04 3.11 -0.98 -1.48 116.57 118.74 2qux h LYS 100 Ca 0.19 -0.21 -0.00 0.00 -2.81 0.00 0.00 60.65 57.82 2qux h LYS 100 Cb 0.33 -0.06 -0.00 0.00 -1.00 0.00 0.00 32.23 31.49 2qux h LYS 100 CO -0.00 0.76 0.01 1.03 -2.81 0.00 0.00 179.45 178.44 2qux h SER 101 N 0.61 0.05 -0.70 4.20 0.87 -1.04 0.17 113.55 117.72 2qux h SER 101 Ca 0.11 -0.18 0.04 0.00 -1.23 0.00 0.00 61.79 60.53 2qux h SER 101 Cb 0.54 -0.01 -0.05 0.00 -0.44 0.00 0.00 62.40 62.44 2qux h SER 101 CO 0.03 0.22 0.42 0.25 -0.53 0.00 0.00 176.83 177.23 2qux h LEU 102 N -0.12 0.68 0.28 2.23 5.85 -1.12 0.32 115.31 123.42 2qux h LEU 102 Ca 0.01 0.01 -0.01 0.00 0.84 0.00 0.00 57.88 58.73 2qux h LEU 102 Cb 0.19 -0.13 0.00 0.00 0.37 0.00 0.00 40.66 41.09 2qux h LEU 102 CO -0.00 0.46 -0.13 0.22 -0.34 0.00 0.00 178.44 178.64 2qux h TYR 103 N 0.81 -0.35 -0.63 1.25 3.20 -1.22 -2.09 116.97 117.94 2qux h TYR 103 Ca 0.29 -0.01 0.04 0.00 3.14 0.00 0.00 58.73 62.20 2qux h TYR 103 Cb 0.07 0.12 -0.05 0.00 1.54 0.00 0.00 36.73 38.41 2qux h TYR 103 CO -0.05 -0.14 0.36 -0.44 -1.64 0.00 0.00 178.16 176.25 2qux h ASP 104 N -0.49 0.55 -0.10 -2.11 3.32 -0.37 0.77 116.42 117.99 2qux h ASP 104 Ca -0.04 0.02 -0.09 0.00 0.02 0.00 0.00 57.03 56.94 2qux h ASP 104 Cb 0.37 -0.09 -0.01 0.00 0.22 0.00 0.00 39.33 39.81 2qux h ASP 104 CO 0.06 0.37 -0.21 -0.07 -1.72 0.00 0.00 179.24 177.67 2qux h LEU 105 N 0.68 0.51 -0.23 1.55 3.38 -0.42 -1.59 115.31 119.19 2qux h LEU 105 Ca 0.27 -0.16 -0.18 0.00 0.09 0.00 0.00 57.88 57.90 2qux h LEU 105 Cb 0.11 -0.14 0.00 0.00 0.09 0.00 0.00 40.66 40.73 2qux h LEU 105 CO -0.15 0.73 -0.56 0.74 0.09 0.00 0.00 178.44 179.29 2qux h THR 106 N 0.46 1.29 -0.58 0.22 2.02 -1.03 -0.91 112.91 114.38 2qux h THR 106 Ca 0.07 -1.76 0.08 0.00 0.77 0.00 0.00 66.41 65.57 2qux h THR 106 Cb 0.62 1.78 -0.06 0.00 -1.74 0.00 0.00 68.15 68.75 2qux h THR 106 CO 0.04 0.56 0.24 0.50 0.37 0.00 0.00 175.52 177.24 2qux h LYS 107 N 0.53 0.43 -0.41 6.66 3.64 -0.74 -1.52 116.57 125.16 2qux h LYS 107 Ca -0.00 -0.03 -0.09 0.00 -1.27 0.00 0.00 60.65 59.26 2qux h LYS 107 Cb 1.17 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 32.88 2qux h LYS 107 CO 0.12 0.29 -0.08 1.03 -2.27 0.00 0.00 179.45 178.53 2qux h SER 108 N 0.44 0.78 0.22 4.20 0.87 -1.28 -2.78 113.55 116.01 2qux h SER 108 Ca 0.28 -0.35 0.00 0.00 -1.23 0.00 0.00 61.79 60.49 2qux h SER 108 Cb 0.29 -0.21 -0.02 0.00 -0.44 0.00 0.00 62.40 62.03 2qux h SER 108 CO -0.26 0.95 -0.21 0.25 -0.53 0.00 0.00 176.83 177.03 2qux h LEU 109 N 0.60 -0.57 -1.24 2.23 5.85 -0.84 -2.65 115.31 118.69 2qux h LEU 109 Ca 0.11 0.05 0.02 0.00 0.84 0.00 0.00 57.88 58.90 2qux h LEU 109 Cb 0.60 0.20 -0.04 0.00 0.37 0.00 0.00 40.66 41.79 2qux h LEU 109 CO 0.04 -0.32 0.52 0.58 -0.34 0.00 0.00 178.44 178.92 2qux h VAL 110 N -0.46 1.16 0.00 1.05 2.07 -1.36 -2.24 116.25 116.47 2qux h VAL 110 Ca -0.00 -0.35 -0.01 0.00 0.82 0.00 0.00 66.70 67.15 2qux h VAL 110 Cb 0.43 0.05 -0.00 0.00 -1.52 0.00 0.00 31.29 30.25 2qux h VAL 110 CO -0.05 0.19 -0.06 0.00 0.02 0.00 0.00 177.57 177.67 2qux h ALA 111 N 1.52 1.08 -2.87 1.67 0.00 -1.28 -3.42 119.26 115.96 2qux h ALA 111 Ca 0.30 -0.05 -0.52 0.00 0.00 0.00 0.00 54.91 54.64 2qux h ALA 111 Cb -0.04 -0.01 0.06 0.00 0.00 0.00 0.00 17.79 17.80 2qux h ALA 111 CO -0.08 0.07 0.63 0.95 0.00 0.00 0.00 179.25 180.82 2qux s THR 112 N -3.92 2.77 0.36 0.00 -4.23 -0.84 -4.92 115.64 104.85 2qux s THR 112 Ca -0.01 0.78 0.35 0.00 -1.18 0.00 0.00 61.69 61.62 2qux s THR 112 Cb 0.11 -3.50 0.37 0.00 1.34 0.00 0.00 72.50 70.83 2qux s THR 112 CO 0.54 0.19 2.12 0.77 -0.54 0.00 0.00 174.62 177.69 2qux h SER 113 N 3.42 0.00 -0.20 3.99 4.64 -1.88 -2.55 113.55 120.96 2qux h SER 113 Ca -0.49 0.00 -0.00 0.00 -0.47 0.00 0.00 61.79 60.83 2qux h SER 113 Cb 1.23 0.00 -0.01 0.00 -0.31 0.00 0.00 62.40 63.31 2qux h SER 113 CO 0.66 0.04 0.12 1.56 -0.87 0.00 0.00 176.83 178.34 2qux h GLN 114 N 0.00 0.28 -0.63 4.77 4.20 -1.92 -0.66 115.11 121.14 2qux h GLN 114 Ca -0.00 -0.03 -0.07 0.00 0.06 0.00 0.00 58.65 58.61 2qux h GLN 114 Cb 0.32 -0.06 -0.02 0.00 0.30 0.00 0.00 27.48 28.02 2qux h GLN 114 CO 0.01 0.23 0.11 0.28 -0.67 0.00 0.00 178.83 178.79 2qux h VAL 115 N 0.25 1.26 -0.32 -0.54 2.07 -1.73 -1.22 116.25 116.01 2qux h VAL 115 Ca 0.07 -1.01 0.05 0.00 0.82 0.00 0.00 66.70 66.64 2qux h VAL 115 Cb 0.03 0.68 -0.04 0.00 -1.52 0.00 0.00 31.29 30.44 2qux h VAL 115 CO -0.01 0.37 0.05 -0.08 0.02 0.00 0.00 177.57 177.92 2qux h GLU 116 N 0.96 0.16 -0.93 1.57 4.81 -1.46 -1.07 114.58 118.61 2qux h GLU 116 Ca 0.19 -0.01 0.02 0.00 -0.13 0.00 0.00 59.36 59.44 2qux h GLU 116 Cb 0.42 -0.04 -0.05 0.00 0.63 0.00 0.00 28.75 29.72 2qux h GLU 116 CO 0.01 0.10 0.61 -0.44 -0.73 0.00 0.00 179.01 178.57 2qux h ASP 117 N 0.16 1.03 -0.42 1.04 3.32 -0.89 0.16 116.42 120.82 2qux h ASP 117 Ca 0.15 -0.02 -0.03 0.00 0.02 0.00 0.00 57.03 57.15 2qux h ASP 117 Cb 0.18 -0.24 -0.02 0.00 0.22 0.00 0.00 39.33 39.46 2qux h ASP 117 CO -0.21 0.73 0.13 0.25 -1.72 0.00 0.00 179.24 178.42 2qux h LEU 118 N 1.21 0.61 0.09 1.55 5.85 -0.96 -0.50 115.31 123.16 2qux h LEU 118 Ca 0.36 -0.20 -0.18 0.00 0.84 0.00 0.00 57.88 58.69 2qux h LEU 118 Cb -0.06 -0.16 0.02 0.00 0.37 0.00 0.00 40.66 40.83 2qux h LEU 118 CO -0.10 0.65 -0.77 0.58 -0.34 0.00 0.00 178.44 178.46 2qux h VAL 119 N 0.54 1.47 0.03 1.05 2.07 -1.06 -2.34 116.25 118.00 2qux h VAL 119 Ca 0.14 -2.37 -0.10 0.00 0.82 0.00 0.00 66.70 65.19 2qux h VAL 119 Cb 0.26 2.95 0.01 0.00 -1.52 0.00 0.00 31.29 32.99 2qux h VAL 119 CO -0.00 0.68 -0.39 0.58 0.02 0.00 0.00 177.57 178.45 2qux h VAL 120 N -0.23 1.55 -0.00 2.57 2.07 -0.79 -3.39 116.25 118.03 2qux h VAL 120 Ca -0.12 -2.13 0.00 0.00 0.82 0.00 0.00 66.70 65.27 2qux h VAL 120 Cb 1.55 2.89 0.00 0.00 -1.52 0.00 0.00 31.29 34.21 2qux h VAL 120 CO 0.15 0.59 -0.40 0.59 0.02 0.00 0.00 177.57 178.52 2qux n ASN 121 N -4.39 0.78 -2.60 0.57 3.02 -0.29 -5.01 115.26 107.35 2qux n ASN 121 Ca -0.11 -0.89 -0.20 0.00 -0.03 0.00 0.00 54.58 53.35 2qux n ASN 121 Cb 0.59 0.80 0.02 0.00 -0.61 0.00 0.00 39.78 40.58 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 -0.87 -2.34 -4.64 3.41 4.77 -0.63 -4.96 117.00 111.75 2qux n LEU 122 Ca 0.03 -0.17 -0.42 0.00 -0.03 0.00 0.00 56.01 55.42 2qux n LEU 122 Cb 0.19 -2.82 -0.04 0.00 -2.33 0.00 0.00 43.42 38.42 2qux n LEU 122 CO 0.18 0.05 0.64 -0.69 -1.33 0.00 0.00 177.39 176.24 2qux s VAL 123 N -3.08 4.84 0.64 4.08 1.01 -0.94 -4.92 120.40 122.04 2qux s VAL 123 Ca 0.17 1.54 -0.18 0.00 0.00 0.00 0.00 61.98 63.52 2qux s VAL 123 Cb -0.08 -4.11 -0.03 0.00 0.00 0.00 0.00 36.38 32.16 2qux s VAL 123 CO 0.21 -0.07 0.96 -2.65 0.00 0.00 0.00 175.10 173.55 2qux n PRO 124 N 6.00 0.77 -2.24 2.72 -0.02 -1.26 -3.16 135.00 137.82 2qux n PRO 124 Ca 0.05 0.31 -0.33 0.00 -2.02 0.00 0.00 63.50 61.51 2qux n PRO 124 Cb 0.48 -2.19 -0.01 0.00 -0.02 0.00 0.00 33.50 31.76 2qux n PRO 124 CO 0.00 0.00 0.00 -0.51 1.98 0.00 0.00 175.50 176.97 2qux s LEU 125 N -2.36 3.64 0.00 2.45 1.43 -1.26 -4.93 118.68 117.65 2qux s LEU 125 Ca 0.76 1.89 0.00 0.00 -1.03 0.00 0.00 54.13 55.75 2qux s LEU 125 Cb -0.39 -4.55 0.00 0.00 0.03 0.00 0.00 46.19 41.28 2qux s LEU 125 CO 0.47 -1.04 0.00 0.61 0.23 0.00 0.00 176.35 176.62 2qux n GLY 126 N -0.60 2.94 0.02 -3.19 0.00 -1.26 -5.19 105.19 97.90 2qux n GLY 126 Ca 0.09 -1.04 0.00 0.00 0.00 0.00 0.00 46.02 45.07 2qux n GLY 126 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86