#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ett s HIS 2 N 0.00 0.44 -0.83 1.61 -0.00 -1.26 -4.91 115.29 110.34 2ett s HIS 2 Ca 0.00 -0.96 0.08 0.00 -0.00 0.00 0.00 55.06 54.18 2ett s HIS 2 Cb 0.00 -0.97 0.02 0.00 -0.00 0.00 0.00 32.58 31.63 2ett s HIS 2 CO 0.00 -0.83 0.62 1.58 -0.00 0.00 0.00 174.74 176.11 2ett n HIS 3 N 5.20 0.00 -2.44 0.38 -0.00 -1.26 -4.92 115.22 112.18 2ett n HIS 3 Ca -0.05 0.00 -0.43 0.00 -0.00 0.00 0.00 57.72 57.24 2ett n HIS 3 Cb 0.42 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.39 2ett n HIS 3 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2ett s HIS 4 N -1.05 2.69 -0.55 1.57 5.65 -1.26 -4.97 115.29 117.37 2ett s HIS 4 Ca 0.08 0.86 -0.04 0.00 0.25 0.00 0.00 55.06 56.21 2ett s HIS 4 Cb 0.07 -3.97 0.14 0.00 -1.18 0.00 0.00 32.58 27.64 2ett s HIS 4 CO 0.18 -1.64 0.37 -3.38 -0.65 0.00 0.00 174.74 169.61 2ett s HIS 5 N 4.45 3.48 -1.61 3.88 0.00 -1.26 -4.79 115.29 119.44 2ett s HIS 5 Ca 0.55 -2.53 0.21 0.00 -3.00 0.00 0.00 55.06 50.30 2ett s HIS 5 Cb -0.15 -3.26 -0.08 0.00 -4.00 0.00 0.00 32.58 25.09 2ett s HIS 5 CO 0.24 -0.90 0.98 1.58 -1.00 0.00 0.00 174.74 175.64 2ett n HIS 6 N 3.97 0.00 -4.39 0.38 -0.00 -1.26 -4.82 115.22 109.09 2ett n HIS 6 Ca 0.04 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.51 2ett n HIS 6 Cb 0.39 0.00 -0.17 0.00 -0.00 0.00 0.00 29.99 30.22 2ett n HIS 6 CO 0.00 0.00 0.00 -1.01 -0.00 0.00 0.00 176.34 175.33 2ett s HIS 7 N -2.52 1.45 0.00 1.57 4.02 -1.26 -5.00 115.29 113.55 2ett s HIS 7 Ca 0.14 -0.59 0.00 0.00 1.02 0.00 0.00 55.06 55.63 2ett s HIS 7 Cb 0.16 -1.10 0.00 0.00 -1.02 0.00 0.00 32.58 30.62 2ett s HIS 7 CO 0.63 -0.34 0.00 1.28 1.02 0.00 0.00 174.74 177.33 2ett n LEU 8 N 4.12 0.00 -4.46 0.89 4.77 -1.26 -4.96 117.00 116.09 2ett n LEU 8 Ca -0.20 0.00 -0.43 0.00 -0.03 0.00 0.00 56.01 55.34 2ett n LEU 8 Cb 0.51 0.00 -0.00 0.00 -2.33 0.00 0.00 43.42 41.60 2ett n LEU 8 CO 0.23 0.00 0.12 -0.62 -1.33 0.00 0.00 177.39 175.79 2ett n GLU 9 N 0.00 0.58 -3.72 3.23 4.71 -1.26 -4.21 120.64 119.97 2ett n GLU 9 Ca 0.00 0.21 -0.15 0.00 -0.01 0.00 0.00 57.16 57.21 2ett n GLU 9 Cb 0.00 -1.45 -0.15 0.00 -1.01 0.00 0.00 31.44 28.83 2ett n GLU 9 CO 0.00 0.00 0.00 -1.17 0.09 0.00 0.00 177.13 176.05 2ett s LEU 10 N 1.90 0.45 -0.30 -4.62 1.98 -1.26 -0.43 118.68 116.40 2ett s LEU 10 Ca 0.62 0.31 -0.06 0.00 -2.89 0.00 0.00 54.13 52.11 2ett s LEU 10 Cb -0.68 0.32 0.16 0.00 0.66 0.00 0.00 46.19 46.66 2ett s LEU 10 CO 0.58 -0.18 0.66 -1.83 -1.89 0.00 0.00 176.35 173.69 2ett s GLU 11 N 1.56 0.55 0.02 1.98 -1.05 -0.91 -5.03 118.70 115.82 2ett s GLU 11 Ca -0.05 1.17 0.05 0.00 -0.15 0.00 0.00 54.97 55.99 2ett s GLU 11 Cb -0.12 0.68 -0.02 0.00 -0.44 0.00 0.00 34.13 34.24 2ett s GLU 11 CO -0.06 -0.39 -0.16 0.08 0.95 0.00 0.00 175.26 175.68 2ett s VAL 12 N 2.86 1.25 0.12 1.83 1.01 -1.26 -1.73 120.40 124.47 2ett s VAL 12 Ca 0.07 -0.93 -0.26 0.00 0.00 0.00 0.00 61.98 60.87 2ett s VAL 12 Cb -0.13 -1.09 0.07 0.00 0.00 0.00 0.00 36.38 35.23 2ett s VAL 12 CO -0.20 0.15 0.87 -1.38 0.00 0.00 0.00 175.10 174.54 2ett s HIS 13 N -0.68 -0.25 -0.64 5.22 -3.43 -0.72 -4.92 115.29 109.86 2ett s HIS 13 Ca 0.04 -0.00 -0.05 0.00 -0.80 0.00 0.00 55.06 54.24 2ett s HIS 13 Cb -0.07 0.61 0.17 0.00 -1.43 0.00 0.00 32.58 31.85 2ett s HIS 13 CO 0.01 -0.78 0.49 0.42 -2.00 0.00 0.00 174.74 172.87 2ett s ILE 14 N -3.35 4.09 0.41 -5.38 1.01 -1.26 -0.22 121.20 116.50 2ett s ILE 14 Ca 0.08 -2.74 0.12 0.00 0.00 0.00 0.00 60.65 58.11 2ett s ILE 14 Cb -0.02 -3.64 0.16 0.00 0.01 0.00 0.00 42.46 38.97 2ett s ILE 14 CO -0.03 -0.89 1.94 -0.65 0.00 0.00 0.00 174.94 175.31 2ett h PRO 15 N 7.32 0.13 -3.01 2.79 0.11 -1.94 -3.45 132.00 133.95 2ett h PRO 15 Ca -0.01 -0.03 -0.12 0.00 0.11 0.00 0.00 66.00 65.95 2ett h PRO 15 Cb 0.98 -0.02 -0.21 0.00 0.11 0.00 0.00 31.00 31.86 2ett h PRO 15 CO 0.73 0.30 -0.29 -1.12 -0.21 0.00 0.00 178.00 177.41 2ett s SER 16 N -6.93 -0.23 0.12 -2.05 0.01 -1.26 -5.07 113.70 98.30 2ett s SER 16 Ca -0.05 0.22 0.05 0.00 1.31 0.00 0.00 55.95 57.48 2ett s SER 16 Cb 0.15 0.40 -0.04 0.00 0.21 0.00 0.00 66.02 66.74 2ett s SER 16 CO 0.72 -0.37 -0.12 -0.69 0.41 0.00 0.00 173.24 173.19 2ett s VAL 17 N -0.98 1.16 0.17 3.43 1.01 -1.26 -0.35 120.40 123.58 2ett s VAL 17 Ca -0.10 -1.80 -0.20 0.00 0.00 0.00 0.00 61.98 59.88 2ett s VAL 17 Cb -0.05 -1.57 0.05 0.00 0.00 0.00 0.00 36.38 34.81 2ett s VAL 17 CO 0.03 -0.56 0.55 -0.83 0.00 0.00 0.00 175.10 174.29 2ett s GLY 18 N -2.67 -0.39 0.30 4.51 0.00 0.33 -4.98 107.32 104.41 2ett s GLY 18 Ca 0.10 0.16 -0.29 0.00 0.00 0.00 0.00 44.72 44.69 2ett s GLY 18 CO 0.01 -0.05 1.41 2.56 0.00 0.00 0.00 173.10 177.03 2ett s PRO 19 N -3.80 4.26 0.65 2.90 0.04 -1.26 -1.53 135.00 136.26 2ett s PRO 19 Ca 0.04 2.34 0.03 0.00 0.04 0.00 0.00 61.00 63.44 2ett s PRO 19 Cb -0.01 -3.07 0.12 0.00 0.04 0.00 0.00 34.50 31.59 2ett s PRO 19 CO -0.09 -0.37 0.90 -1.91 0.04 0.00 0.00 177.00 175.56 2ett n GLU 20 N 1.49 0.14 -2.05 4.56 2.13 -0.88 -4.70 120.64 121.34 2ett n GLU 20 Ca 0.04 -2.73 -0.43 0.00 0.66 0.00 0.00 57.16 54.70 2ett n GLU 20 Cb 0.40 -0.51 -0.03 0.00 0.27 0.00 0.00 31.44 31.58 2ett n GLU 20 CO 0.00 0.00 0.00 0.00 -0.41 0.00 0.00 177.13 176.72 2ett s ALA 21 N -3.00 3.15 -0.36 4.31 0.00 -1.26 -4.72 121.76 119.87 2ett s ALA 21 Ca 0.62 0.45 -0.28 0.00 0.00 0.00 0.00 51.96 52.74 2ett s ALA 21 Cb -0.04 -3.91 -0.01 0.00 0.00 0.00 0.00 23.12 19.16 2ett s ALA 21 CO 0.40 -2.17 1.71 -1.83 0.00 0.00 0.00 175.76 173.87 2ett s GLU 22 N 5.02 3.37 -0.34 0.00 1.03 -1.26 -3.65 118.70 122.86 2ett s GLU 22 Ca 0.76 1.27 -0.09 0.00 0.03 0.00 0.00 54.97 56.94 2ett s GLU 22 Cb -0.25 -4.16 0.01 0.00 -0.80 0.00 0.00 34.13 28.93 2ett s GLU 22 CO 0.31 -1.82 0.43 0.41 -1.33 0.00 0.00 175.26 173.26 2ett n GLY 23 N 5.35 -1.09 0.20 -3.83 0.00 -0.07 -4.94 105.19 100.80 2ett n GLY 23 Ca 0.21 0.74 0.09 0.00 0.00 0.00 0.00 46.02 47.06 2ett n GLY 23 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 2ett h PRO 24 N 1.19 0.00 -3.09 1.61 0.13 -1.75 -3.46 132.00 126.63 2ett h PRO 24 Ca 0.00 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 65.13 2ett h PRO 24 Cb 0.75 0.00 -0.10 0.00 0.13 0.00 0.00 31.00 31.78 2ett h PRO 24 CO 0.15 0.19 0.16 0.50 -0.23 0.00 0.00 178.00 178.77 2ett s ARG 25 N -3.23 1.38 -0.42 0.86 3.52 -1.26 -5.11 118.95 114.70 2ett s ARG 25 Ca 0.05 -0.67 -0.29 0.00 -0.13 0.00 0.00 55.73 54.69 2ett s ARG 25 Cb 0.07 0.57 0.01 0.00 -1.56 0.00 0.00 34.95 34.04 2ett s ARG 25 CO 0.68 -0.60 1.32 -1.14 -0.81 0.00 0.00 175.30 174.74 2ett s GLN 26 N -3.81 3.66 0.13 5.12 -0.44 -1.26 -4.90 119.66 118.15 2ett s GLN 26 Ca 0.05 0.86 0.11 0.00 -2.50 0.00 0.00 55.36 53.87 2ett s GLN 26 Cb -0.02 -3.97 -0.04 0.00 -1.64 0.00 0.00 33.01 27.34 2ett s GLN 26 CO -0.07 -1.46 -0.25 -1.12 0.50 0.00 0.00 175.29 172.89 2ett s SER 27 N 3.35 3.46 0.09 6.67 0.01 -1.26 -5.05 113.70 120.98 2ett s SER 27 Ca 0.57 -0.71 -0.24 0.00 1.31 0.00 0.00 55.95 56.88 2ett s SER 27 Cb -0.12 -0.30 -0.15 0.00 0.21 0.00 0.00 66.02 65.66 2ett s SER 27 CO 0.31 0.18 1.73 -0.65 0.41 0.00 0.00 173.24 175.22 2ett h PRO 28 N 3.83 -0.06 -7.09 12.44 0.11 -2.05 -3.42 132.00 135.75 2ett h PRO 28 Ca -0.51 0.00 -0.46 0.00 0.11 0.00 0.00 66.00 65.15 2ett h PRO 28 Cb 1.17 0.01 0.08 0.00 0.11 0.00 0.00 31.00 32.37 2ett h PRO 28 CO 0.41 -0.04 0.09 -1.83 -0.21 0.00 0.00 178.00 176.42 2ett s GLU 29 N -6.17 1.91 -0.22 1.05 -1.05 -1.26 -5.06 118.70 107.89 2ett s GLU 29 Ca -0.13 -0.92 -0.03 0.00 -0.15 0.00 0.00 54.97 53.74 2ett s GLU 29 Cb 0.06 -2.34 0.00 0.00 -0.44 0.00 0.00 34.13 31.42 2ett s GLU 29 CO 0.66 -1.28 -0.07 0.15 0.95 0.00 0.00 175.26 175.67 2ett s LYS 30 N -5.08 3.18 -0.57 -4.83 -0.14 -1.26 -5.03 119.74 106.01 2ett s LYS 30 Ca 0.64 -0.75 -0.21 0.00 -1.36 0.00 0.00 55.97 54.29 2ett s LYS 30 Cb -0.07 -2.95 0.06 0.00 -1.68 0.00 0.00 37.83 33.20 2ett s LYS 30 CO 0.43 -0.25 0.81 -1.12 -0.76 0.00 0.00 175.35 174.46 2ett s SER 31 N 1.42 6.24 0.00 2.83 0.01 -1.26 -4.55 113.70 118.38 2ett s SER 31 Ca 0.04 -0.86 0.00 0.00 1.31 0.00 0.00 55.95 56.44 2ett s SER 31 Cb -0.15 -2.36 0.00 0.00 0.21 0.00 0.00 66.02 63.72 2ett s SER 31 CO -0.05 -1.16 0.41 0.00 0.41 0.00 0.00 173.24 172.85 2ett n HIS 32 N 6.95 0.00 -3.66 2.43 1.44 -1.26 -0.89 115.22 120.22 2ett n HIS 32 Ca -0.04 -0.04 -0.21 0.00 -2.01 0.00 0.00 57.72 55.43 2ett n HIS 32 Cb 0.45 0.25 -0.18 0.00 0.12 0.00 0.00 29.99 30.63 2ett n HIS 32 CO 0.00 0.00 0.00 1.41 -2.81 0.00 0.00 176.34 174.94 2ett s MET 33 N 0.00 -0.05 -0.13 -1.40 0.00 -1.26 -2.07 119.30 114.39 2ett s MET 33 Ca 0.00 0.32 -0.00 0.00 0.00 0.00 0.00 55.69 56.01 2ett s MET 33 Cb 0.00 -0.69 0.02 0.00 0.00 0.00 0.00 34.83 34.16 2ett s MET 33 CO 0.00 -0.38 -0.11 0.54 0.00 0.00 0.00 175.02 175.07 2ett s VAL 34 N 2.18 1.30 0.00 10.11 0.11 -0.58 -1.24 120.40 132.27 2ett s VAL 34 Ca 0.04 -0.48 0.04 0.00 -2.93 0.00 0.00 61.98 58.66 2ett s VAL 34 Cb -0.13 -1.27 -0.03 0.00 -1.53 0.00 0.00 36.38 33.42 2ett s VAL 34 CO -0.04 0.40 -0.12 0.72 -3.33 0.00 0.00 175.10 172.72 2ett s PHE 35 N 1.59 2.74 -0.50 1.54 -0.12 0.05 -0.51 117.98 122.77 2ett s PHE 35 Ca 0.05 -0.14 -0.18 0.00 -0.05 0.00 0.00 56.93 56.61 2ett s PHE 35 Cb -0.13 -1.57 0.07 0.00 -0.63 0.00 0.00 43.02 40.76 2ett s PHE 35 CO -0.09 0.29 0.53 1.03 -0.05 0.00 0.00 175.22 176.93 2ett s ARG 36 N -1.23 3.06 -0.25 1.99 3.00 0.53 0.29 118.95 126.33 2ett s ARG 36 Ca 0.15 -1.10 -0.21 0.00 0.00 0.00 0.00 55.73 54.57 2ett s ARG 36 Cb -0.11 -4.12 -0.02 0.00 0.00 0.00 0.00 34.95 30.70 2ett s ARG 36 CO 0.05 -1.16 0.66 0.14 0.00 0.00 0.00 175.30 174.99 2ett s VAL 37 N 2.22 4.97 -0.39 3.52 -7.23 0.65 -3.36 120.40 120.78 2ett s VAL 37 Ca 0.10 1.19 -0.13 0.00 -1.81 0.00 0.00 61.98 61.34 2ett s VAL 37 Cb -0.22 -3.96 0.03 0.00 0.56 0.00 0.00 36.38 32.79 2ett s VAL 37 CO 0.09 0.02 0.25 -0.70 -0.31 0.00 0.00 175.10 174.45 2ett s GLU 38 N 2.53 2.88 -0.30 4.82 2.12 0.69 0.21 118.70 131.65 2ett s GLU 38 Ca 0.27 -1.06 -0.11 0.00 0.36 0.00 0.00 54.97 54.43 2ett s GLU 38 Cb -0.15 -3.86 -0.02 0.00 0.26 0.00 0.00 34.13 30.36 2ett s GLU 38 CO 0.08 -0.73 0.18 0.08 -0.54 0.00 0.00 175.26 174.33 2ett s VAL 39 N 1.61 4.98 -0.35 3.70 1.01 -0.84 -1.76 120.40 128.75 2ett s VAL 39 Ca 0.03 -0.17 -0.11 0.00 0.00 0.00 0.00 61.98 61.73 2ett s VAL 39 Cb -0.19 -3.47 0.00 0.00 0.00 0.00 0.00 36.38 32.72 2ett s VAL 39 CO 0.08 0.12 0.21 -0.22 0.00 0.00 0.00 175.10 175.29 2ett s LEU 40 N 1.69 4.51 -0.16 3.92 0.20 -0.71 -1.84 118.68 126.29 2ett s LEU 40 Ca 0.06 -0.69 -0.01 0.00 0.69 0.00 0.00 54.13 54.19 2ett s LEU 40 Cb -0.17 -2.06 0.04 0.00 -0.43 0.00 0.00 46.19 43.57 2ett s LEU 40 CO 0.09 -0.29 -0.05 0.00 -0.29 0.00 0.00 176.35 175.80 2ett n SER 42 N 4.88 -5.19 0.00 0.00 7.64 0.43 -1.22 113.62 120.15 2ett n SER 42 Ca -0.12 0.10 0.00 0.00 1.01 0.00 0.00 58.87 59.86 2ett n SER 42 Cb 0.48 -4.27 0.00 0.00 -1.01 0.00 0.00 64.21 59.41 2ett n SER 42 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 2ett n GLY 43 N -0.96 0.47 3.36 0.23 0.00 -1.25 -4.73 105.19 102.30 2ett n GLY 43 Ca -0.20 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.48 2ett n GLY 43 CO 0.00 0.00 0.00 0.50 0.00 0.00 0.00 173.32 173.82 2ett s ARG 44 N -0.90 3.42 0.48 1.61 3.00 -0.36 -4.79 118.95 121.42 2ett s ARG 44 Ca 0.00 -0.64 0.07 0.00 0.00 0.00 0.00 55.73 55.16 2ett s ARG 44 Cb 0.00 -2.84 0.00 0.00 0.00 0.00 0.00 34.95 32.11 2ett s ARG 44 CO 0.00 0.03 0.36 1.03 0.00 0.00 0.00 175.30 176.72 2ett s ARG 45 N 0.87 2.34 -0.30 3.54 0.52 -1.25 0.30 118.95 124.96 2ett s ARG 45 Ca -0.02 -1.82 -0.19 0.00 -0.52 0.00 0.00 55.73 53.18 2ett s ARG 45 Cb -0.15 -2.18 0.21 0.00 0.52 0.00 0.00 34.95 33.34 2ett s ARG 45 CO 0.01 -0.39 1.32 -1.58 0.02 0.00 0.00 175.30 174.67 2ett s HIS 46 N -2.64 -0.06 -0.50 -0.53 2.46 -0.77 -4.41 115.29 108.84 2ett s HIS 46 Ca 0.41 0.13 -0.24 0.00 0.47 0.00 0.00 55.06 55.82 2ett s HIS 46 Cb -0.01 0.17 0.03 0.00 -0.13 0.00 0.00 32.58 32.64 2ett s HIS 46 CO 0.24 -0.03 0.88 0.99 -2.47 0.00 0.00 174.74 174.35 2ett s THR 47 N 0.75 4.50 -0.37 0.89 2.01 -1.26 -1.99 115.64 120.16 2ett s THR 47 Ca -0.04 0.39 -0.10 0.00 0.31 0.00 0.00 61.69 62.25 2ett s THR 47 Cb -0.03 -4.45 0.03 0.00 0.01 0.00 0.00 72.50 68.06 2ett s THR 47 CO -0.11 -0.94 0.19 -0.69 -0.69 0.00 0.00 174.62 172.38 2ett s VAL 48 N 3.68 4.42 -0.26 3.82 1.01 0.13 -4.89 120.40 128.30 2ett s VAL 48 Ca 0.31 -0.95 -0.29 0.00 0.00 0.00 0.00 61.98 61.05 2ett s VAL 48 Cb -0.12 -3.49 -0.01 0.00 0.00 0.00 0.00 36.38 32.75 2ett s VAL 48 CO 0.21 -0.25 1.45 -2.84 0.00 0.00 0.00 175.10 173.67 2ett s PRO 49 N 1.52 3.85 -0.02 2.72 0.02 -1.26 -0.25 135.00 141.58 2ett s PRO 49 Ca 0.01 1.44 0.04 0.00 0.02 0.00 0.00 61.00 62.51 2ett s PRO 49 Cb -0.20 -3.96 -0.01 0.00 0.02 0.00 0.00 34.50 30.36 2ett s PRO 49 CO 0.06 -1.21 -0.13 0.50 -0.33 0.00 0.00 177.00 175.88 2ett s ARG 50 N 4.42 1.19 0.72 5.54 6.06 0.14 -4.93 118.95 132.10 2ett s ARG 50 Ca 0.63 -0.47 -0.13 0.00 -2.50 0.00 0.00 55.73 53.26 2ett s ARG 50 Cb -0.20 -1.12 0.03 0.00 0.06 0.00 0.00 34.95 33.72 2ett s ARG 50 CO 0.26 0.25 1.12 0.50 -2.50 0.00 0.00 175.30 174.93 2ett s ARG 51 N -0.15 2.45 0.13 5.12 3.52 -1.26 -0.77 118.95 127.99 2ett s ARG 51 Ca 0.02 1.39 -0.20 0.00 -0.13 0.00 0.00 55.73 56.81 2ett s ARG 51 Cb -0.07 -1.91 -0.03 0.00 -1.56 0.00 0.00 34.95 31.39 2ett s ARG 51 CO 0.00 -1.52 1.72 -0.92 -0.81 0.00 0.00 175.30 173.77 2ett h TYR 52 N -0.45 -0.02 -0.15 5.12 5.03 -1.52 -1.75 116.97 123.22 2ett h TYR 52 Ca -0.46 0.02 -0.03 0.00 2.58 0.00 0.00 58.73 60.84 2ett h TYR 52 Cb 1.25 0.04 -0.01 0.00 1.55 0.00 0.00 36.73 39.56 2ett h TYR 52 CO 0.54 -0.03 -0.03 0.77 -1.32 0.00 0.00 178.16 178.09 2ett h SER 53 N 0.06 0.20 -0.13 -2.11 0.02 -1.84 0.24 113.55 109.99 2ett h SER 53 Ca 0.10 -0.02 -0.14 0.00 -0.84 0.00 0.00 61.79 60.88 2ett h SER 53 Cb 0.12 -0.05 0.01 0.00 0.14 0.00 0.00 62.40 62.61 2ett h SER 53 CO -0.16 0.27 -0.48 -0.33 -1.14 0.00 0.00 176.83 174.99 2ett h GLU 54 N 0.22 0.55 -0.52 3.45 4.39 -1.82 -1.63 114.58 119.22 2ett h GLU 54 Ca 0.05 -0.42 -0.11 0.00 0.34 0.00 0.00 59.36 59.22 2ett h GLU 54 Cb 0.20 0.08 -0.02 0.00 -0.10 0.00 0.00 28.75 28.91 2ett h GLU 54 CO 0.01 1.05 -0.12 0.35 -1.16 0.00 0.00 179.01 179.13 2ett h PHE 55 N 0.18 1.10 -0.81 4.33 3.57 -0.89 -2.42 116.94 122.00 2ett h PHE 55 Ca -0.02 -0.23 0.12 0.00 3.53 0.00 0.00 57.97 61.37 2ett h PHE 55 Cb 1.11 -0.27 -0.06 0.00 2.79 0.00 0.00 35.95 39.52 2ett h PHE 55 CO 0.11 1.03 0.53 1.25 -2.23 0.00 0.00 178.31 178.99 2ett h HIS 56 N 0.87 0.72 0.12 0.41 2.76 -0.89 -0.38 115.15 118.76 2ett h HIS 56 Ca 0.13 0.02 -0.01 0.00 -2.20 0.00 0.00 60.37 58.32 2ett h HIS 56 Cb 0.67 -0.23 0.00 0.00 1.55 0.00 0.00 27.41 29.40 2ett h HIS 56 CO 0.04 0.30 -0.06 0.00 -1.30 0.00 0.00 177.93 176.92 2ett h ALA 57 N 1.61 -0.16 -0.54 5.26 0.00 -0.82 -2.58 119.26 122.03 2ett h ALA 57 Ca 0.39 -0.22 -0.12 0.00 0.00 0.00 0.00 54.91 54.96 2ett h ALA 57 Cb 0.62 0.06 -0.02 0.00 0.00 0.00 0.00 17.79 18.45 2ett h ALA 57 CO -0.15 -0.35 -0.13 1.37 0.00 0.00 0.00 179.25 179.99 2ett h LEU 58 N -0.65 1.04 -1.01 0.00 -0.00 -1.06 -1.84 115.31 111.81 2ett h LEU 58 Ca -0.02 -0.36 0.05 0.00 -0.00 0.00 0.00 57.88 57.55 2ett h LEU 58 Cb 0.50 -0.28 -0.06 0.00 -0.00 0.00 0.00 40.66 40.81 2ett h LEU 58 CO 0.03 1.16 0.66 -0.74 -0.00 0.00 0.00 178.44 179.55 2ett h HIS 59 N 0.91 1.23 0.00 0.17 2.76 -1.17 0.37 115.15 119.41 2ett h HIS 59 Ca 0.14 0.03 -0.05 0.00 -2.20 0.00 0.00 60.37 58.29 2ett h HIS 59 Cb 0.71 -0.41 -0.01 0.00 1.55 0.00 0.00 27.41 29.25 2ett h HIS 59 CO 0.05 0.68 -0.23 1.57 -1.30 0.00 0.00 177.93 178.70 2ett h LYS 60 N 1.24 0.00 0.03 5.26 5.09 -1.13 -1.91 116.57 125.15 2ett h LYS 60 Ca 0.41 0.00 -0.08 0.00 0.09 0.00 0.00 60.65 61.07 2ett h LYS 60 Cb 0.06 0.00 -0.00 0.00 0.10 0.00 0.00 32.23 32.39 2ett h LYS 60 CO -0.14 0.23 -0.42 -0.09 -2.09 0.00 0.00 179.45 176.93 2ett h ARG 61 N 0.00 0.06 0.00 0.07 1.12 -0.18 -3.34 114.38 112.11 2ett h ARG 61 Ca -0.00 -0.10 0.00 0.00 -1.11 0.00 0.00 59.98 58.77 2ett h ARG 61 Cb 0.76 0.04 0.00 0.00 -0.01 0.00 0.00 29.97 30.75 2ett h ARG 61 CO 0.03 1.05 0.00 -0.84 -3.11 0.00 0.00 179.97 177.10 2ett h ILE 62 N -0.87 0.00 0.00 1.20 3.07 -0.36 -1.16 117.51 119.40 2ett h ILE 62 Ca -0.10 -0.19 0.00 0.00 1.55 0.00 0.00 64.86 66.12 2ett h ILE 62 Cb 1.19 0.93 0.00 0.00 -0.27 0.00 0.00 36.82 38.67 2ett h ILE 62 CO -0.01 0.00 0.00 2.29 -1.05 0.00 0.00 178.15 179.38 2ett n LYS 63 N -2.49 0.12 0.00 0.16 -0.00 -0.72 0.08 118.16 115.30 2ett n LYS 63 Ca 0.00 0.38 0.10 0.00 -0.00 0.00 0.00 58.31 58.79 2ett n LYS 63 Cb 0.17 -1.74 -0.06 0.00 -0.00 0.00 0.00 35.03 33.40 2ett n LYS 63 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.40 179.03 2ett n LYS 64 N -1.97 0.97 -0.11 -1.58 5.02 -0.44 -4.66 118.16 115.39 2ett n LYS 64 Ca 0.02 -0.49 -0.18 0.00 -2.02 0.00 0.00 58.31 55.64 2ett n LYS 64 Cb 0.19 -1.42 -0.06 0.00 -0.02 0.00 0.00 35.03 33.72 2ett n LYS 64 CO 0.00 0.00 0.00 -0.11 -0.52 0.00 0.00 177.40 176.77 2ett n LEU 65 N -0.73 1.95 0.00 -0.35 -0.00 0.55 -5.08 117.00 113.33 2ett n LEU 65 Ca 0.06 0.34 -0.13 0.00 -0.00 0.00 0.00 56.01 56.29 2ett n LEU 65 Cb 0.37 -0.78 -0.04 0.00 -0.00 0.00 0.00 43.42 42.96 2ett n LEU 65 CO 0.33 0.11 -0.07 0.00 -0.00 0.00 0.00 177.39 177.76 2ett n TYR 66 N -4.37 -0.27 -1.86 1.96 0.18 0.11 -5.07 117.16 107.84 2ett n TYR 66 Ca -0.32 -1.62 -0.42 0.00 1.88 0.00 0.00 57.90 57.41 2ett n TYR 66 Cb 0.68 0.11 -0.03 0.00 -0.38 0.00 0.00 39.34 39.72 2ett n TYR 66 CO 0.00 0.00 0.00 0.21 -2.08 0.00 0.00 176.86 174.99 2ett s LYS 67 N -2.85 3.10 -0.05 -3.48 2.20 -1.26 -4.52 119.74 112.88 2ett s LYS 67 Ca 0.20 1.51 -0.04 0.00 -0.36 0.00 0.00 55.97 57.28 2ett s LYS 67 Cb 0.01 -4.30 0.02 0.00 -1.51 0.00 0.00 37.83 32.05 2ett s LYS 67 CO 0.14 -2.14 0.13 0.08 -0.36 0.00 0.00 175.35 173.20 2ett s VAL 68 N 7.97 -0.02 0.15 4.02 1.01 -1.26 -4.61 120.40 127.66 2ett s VAL 68 Ca 0.86 0.07 -0.03 0.00 0.00 0.00 0.00 61.98 62.88 2ett s VAL 68 Cb -0.24 -0.20 0.04 0.00 0.00 0.00 0.00 36.38 35.98 2ett s VAL 68 CO 0.32 0.03 0.21 -0.81 0.00 0.00 0.00 175.10 174.85 2ett n PRO 69 N 3.48 -0.19 -0.95 2.72 -0.04 -1.26 -4.94 135.00 133.83 2ett n PRO 69 Ca -0.18 -0.33 -0.29 0.00 -0.04 0.00 0.00 63.50 62.67 2ett n PRO 69 Cb 0.56 -0.21 0.20 0.00 -0.04 0.00 0.00 33.50 34.00 2ett n PRO 69 CO 0.00 0.00 0.00 0.34 -0.04 0.00 0.00 175.50 175.80 2ett s ASP 70 N -1.76 2.19 0.00 3.54 2.15 -1.26 -4.97 116.67 116.56 2ett s ASP 70 Ca 0.12 1.38 0.04 0.00 0.43 0.00 0.00 52.55 54.52 2ett s ASP 70 Cb -0.00 -2.08 -0.01 0.00 -0.30 0.00 0.00 42.92 40.53 2ett s ASP 70 CO 0.08 -3.43 -0.12 0.72 -0.17 0.00 0.00 175.17 172.26 2ett s PHE 71 N -2.78 1.04 0.71 -5.34 -0.12 -1.26 -5.03 117.98 105.20 2ett s PHE 71 Ca 0.66 -0.24 -0.16 0.00 -0.05 0.00 0.00 56.93 57.14 2ett s PHE 71 Cb -0.21 -0.65 0.01 0.00 -0.63 0.00 0.00 43.02 41.54 2ett s PHE 71 CO 0.60 -0.01 1.07 -0.35 -0.05 0.00 0.00 175.22 176.48 2ett n PRO 72 N 2.55 0.63 -2.64 1.99 -0.04 -1.26 -5.01 135.00 131.21 2ett n PRO 72 Ca -0.15 0.27 -0.22 0.00 -0.04 0.00 0.00 63.50 63.36 2ett n PRO 72 Cb 0.56 -2.31 0.06 0.00 -0.04 0.00 0.00 33.50 31.76 2ett n PRO 72 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 2ett s SER 73 N -1.61 4.98 0.18 3.54 0.15 -1.26 -4.96 113.70 114.72 2ett s SER 73 Ca 0.76 -0.17 0.20 0.00 0.70 0.00 0.00 55.95 57.44 2ett s SER 73 Cb -0.35 -0.54 0.86 0.00 -1.71 0.00 0.00 66.02 64.27 2ett s SER 73 CO 0.48 -1.37 1.61 2.29 1.20 0.00 0.00 173.24 177.45 2ett n LYS 74 N -2.49 0.13 -2.50 5.44 -0.00 -1.26 -4.55 118.16 112.93 2ett n LYS 74 Ca 0.11 0.39 -0.43 0.00 -0.00 0.00 0.00 58.31 58.38 2ett n LYS 74 Cb 0.60 -1.76 -0.02 0.00 -0.00 0.00 0.00 35.03 33.85 2ett n LYS 74 CO 0.00 0.00 0.00 1.03 0.00 0.00 0.00 177.40 178.43 2ett s ARG 75 N -3.23 3.80 0.08 -1.58 1.81 -1.26 -4.91 118.95 113.65 2ett s ARG 75 Ca 0.04 0.92 0.03 0.00 -1.72 0.00 0.00 55.73 55.00 2ett s ARG 75 Cb 0.09 -3.90 -0.03 0.00 -0.45 0.00 0.00 34.95 30.66 2ett s ARG 75 CO 0.33 -1.27 -0.09 -0.51 -0.68 0.00 0.00 175.30 173.08 2ett s LEU 76 N 4.52 2.37 0.99 2.53 1.43 -1.26 -5.13 118.68 124.13 2ett s LEU 76 Ca 0.53 -0.75 -0.11 0.00 -1.03 0.00 0.00 54.13 52.77 2ett s LEU 76 Cb -0.12 -0.22 0.17 0.00 0.03 0.00 0.00 46.19 46.06 2ett s LEU 76 CO 0.27 -0.27 1.02 -0.81 0.23 0.00 0.00 176.35 176.78 2ett n PRO 77 N 0.79 -0.98 0.16 1.29 -0.04 -1.26 -4.91 135.00 130.06 2ett n PRO 77 Ca -0.18 -0.23 0.13 0.00 -0.04 0.00 0.00 63.50 63.18 2ett n PRO 77 Cb 0.57 -2.26 0.57 0.00 -0.04 0.00 0.00 33.50 32.34 2ett n PRO 77 CO 0.00 0.00 0.00 -0.97 -0.04 0.00 0.00 175.50 174.49 2ett h ASN 78 N -2.08 0.00 0.00 3.54 -0.73 -2.00 -3.46 115.58 110.85 2ett h ASN 78 Ca -0.48 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.69 2ett h ASN 78 Cb 1.29 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.88 2ett h ASN 78 CO 0.42 0.00 0.00 0.79 -0.37 0.00 0.00 177.43 178.27 2ett n TRP 79 N -2.38 0.00 0.08 0.67 7.02 -1.25 -4.64 117.44 116.93 2ett n TRP 79 Ca 0.01 0.00 -0.18 0.00 -1.02 0.00 0.00 57.50 56.31 2ett n TRP 79 Cb 0.19 -0.12 -0.10 0.00 -2.42 0.00 0.00 31.31 28.87 2ett n TRP 79 CO 0.00 0.00 0.00 0.00 -2.02 0.00 0.00 177.69 175.67 2ett h ARG 80 N 0.64 0.48 -0.06 -0.99 3.08 -1.96 -3.35 114.38 112.22 2ett h ARG 80 Ca 0.00 -0.61 -0.10 0.00 0.07 0.00 0.00 59.98 59.33 2ett h ARG 80 Cb 0.00 0.20 0.01 0.00 0.08 0.00 0.00 29.97 30.25 2ett h ARG 80 CO 0.00 1.24 -0.37 1.79 -1.07 0.00 0.00 179.97 181.56 2ett h THR 81 N 0.23 1.42 -3.30 2.04 1.35 -1.97 -3.43 112.91 109.26 2ett h THR 81 Ca -0.13 -1.79 -0.59 0.00 -0.55 0.00 0.00 66.41 63.34 2ett h THR 81 Cb 1.78 2.37 -0.34 0.00 -1.73 0.00 0.00 68.15 70.23 2ett h THR 81 CO 0.20 0.52 -0.84 -0.13 -0.25 0.00 0.00 175.52 175.02 2ett s ARG 82 N -3.57 2.31 0.91 4.72 1.81 -1.26 -5.11 118.95 118.77 2ett s ARG 82 Ca -0.14 -0.60 -0.11 0.00 -1.72 0.00 0.00 55.73 53.16 2ett s ARG 82 Cb 0.04 -1.90 0.12 0.00 -0.45 0.00 0.00 34.95 32.75 2ett s ARG 82 CO 0.78 -0.01 1.00 0.41 -0.68 0.00 0.00 175.30 176.81 2ett n GLY 83 N 4.03 -0.68 0.28 -3.53 0.00 -1.26 -3.83 105.19 100.20 2ett n GLY 83 Ca -0.20 -0.70 0.17 0.00 0.00 0.00 0.00 46.02 45.29 2ett n GLY 83 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 2ett h LEU 84 N -1.74 0.00 -1.77 0.99 7.12 -1.99 -1.93 115.31 115.99 2ett h LEU 84 Ca -0.43 0.00 0.10 0.00 0.13 0.00 0.00 57.88 57.68 2ett h LEU 84 Cb 1.28 0.00 -0.03 0.00 -0.53 0.00 0.00 40.66 41.38 2ett h LEU 84 CO 0.40 0.02 0.36 -0.08 -0.13 0.00 0.00 178.44 179.01 2ett h GLU 85 N 0.00 0.25 -0.74 1.25 4.81 -1.97 0.11 114.58 118.29 2ett h GLU 85 Ca -0.00 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 59.18 2ett h GLU 85 Cb 0.50 -0.06 -0.03 0.00 0.63 0.00 0.00 28.75 29.79 2ett h GLU 85 CO 0.00 0.17 0.31 0.37 -0.73 0.00 0.00 179.01 179.13 2ett h GLN 86 N 0.26 1.08 0.11 1.92 -0.00 -1.69 0.45 115.11 117.25 2ett h GLN 86 Ca 0.24 -0.18 -0.01 0.00 -0.00 0.00 0.00 58.65 58.71 2ett h GLN 86 Cb 0.62 -0.19 0.00 0.00 0.00 0.00 0.00 27.48 27.92 2ett h GLN 86 CO -0.05 0.87 -0.05 -0.09 0.00 0.00 0.00 178.83 179.50 2ett h ARG 87 N 1.07 -0.15 -0.45 1.69 2.43 -0.94 -1.10 114.38 116.93 2ett h ARG 87 Ca 0.25 0.01 0.09 0.00 -0.81 0.00 0.00 59.98 59.52 2ett h ARG 87 Cb 0.17 0.03 -0.08 0.00 -0.42 0.00 0.00 29.97 29.68 2ett h ARG 87 CO -0.02 0.11 -0.03 -0.09 -1.51 0.00 0.00 179.97 178.43 2ett h ARG 88 N -0.40 0.08 -0.41 0.20 2.43 -1.13 0.18 114.38 115.32 2ett h ARG 88 Ca -0.02 -0.00 0.06 0.00 -0.81 0.00 0.00 59.98 59.21 2ett h ARG 88 Cb 0.33 -0.02 -0.05 0.00 -0.42 0.00 0.00 29.97 29.81 2ett h ARG 88 CO 0.03 0.05 0.12 0.37 -1.51 0.00 0.00 179.97 179.02 2ett h GLN 89 N 0.08 0.25 0.04 0.20 4.15 -0.75 0.38 115.11 119.47 2ett h GLN 89 Ca 0.22 -0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.63 2ett h GLN 89 Cb 0.34 -0.06 0.00 0.00 0.21 0.00 0.00 27.48 27.97 2ett h GLN 89 CO -0.40 0.17 -0.02 0.78 -1.93 0.00 0.00 178.83 177.43 2ett h GLY 90 N 0.26 -0.06 0.97 2.39 0.00 -0.38 -1.48 103.07 104.78 2ett h GLY 90 Ca 0.19 0.02 -0.04 0.00 0.00 0.00 0.00 47.33 47.51 2ett h GLY 90 CO -0.22 -0.02 0.17 1.41 0.00 0.00 0.00 176.54 177.87 2ett h LEU 91 N -0.14 0.72 -1.10 3.11 -0.00 -0.57 -0.92 115.31 116.40 2ett h LEU 91 Ca -0.01 -0.20 -0.06 0.00 -0.00 0.00 0.00 57.88 57.62 2ett h LEU 91 Cb 0.13 -0.19 -0.02 0.00 -0.00 0.00 0.00 40.66 40.58 2ett h LEU 91 CO 0.01 0.72 0.03 1.05 -0.00 0.00 0.00 178.44 180.25 2ett h GLU 92 N 0.67 0.66 -0.10 1.13 4.11 -0.21 0.27 114.58 121.11 2ett h GLU 92 Ca 0.16 -0.15 -0.01 0.00 0.07 0.00 0.00 59.36 59.43 2ett h GLU 92 Cb 0.25 -0.09 -0.00 0.00 0.50 0.00 0.00 28.75 29.40 2ett h GLU 92 CO -0.01 0.66 0.02 0.00 0.07 0.00 0.00 179.01 179.75 2ett h ALA 93 N 1.41 0.13 -0.45 1.06 0.00 -0.88 0.20 119.26 120.73 2ett h ALA 93 Ca 0.13 -0.14 -0.12 0.00 0.00 0.00 0.00 54.91 54.78 2ett h ALA 93 Cb 0.35 -0.04 -0.01 0.00 0.00 0.00 0.00 17.79 18.09 2ett h ALA 93 CO 0.01 -0.24 -0.20 1.88 0.00 0.00 0.00 179.25 180.70 2ett h TYR 94 N -0.06 1.01 -0.24 0.00 0.05 -0.84 -0.94 116.97 115.94 2ett h TYR 94 Ca 0.03 -0.23 -0.09 0.00 0.05 0.00 0.00 58.73 58.49 2ett h TYR 94 Cb 0.26 -0.24 -0.00 0.00 1.01 0.00 0.00 36.73 37.76 2ett h TYR 94 CO 0.01 1.01 -0.20 0.82 -1.05 0.00 0.00 178.16 178.74 2ett h ILE 95 N 0.77 1.31 -0.36 -2.88 2.04 -0.46 -2.66 117.51 115.28 2ett h ILE 95 Ca 0.11 -1.35 0.08 0.00 1.00 0.00 0.00 64.86 64.70 2ett h ILE 95 Cb 0.75 1.65 -0.02 0.00 -0.74 0.00 0.00 36.82 38.46 2ett h ILE 95 CO 0.06 0.42 0.25 -0.61 0.00 0.00 0.00 178.15 178.27 2ett h GLN 96 N 0.28 0.11 0.84 2.37 4.15 -0.49 -1.71 115.11 120.66 2ett h GLN 96 Ca 0.04 -0.01 -0.04 0.00 0.77 0.00 0.00 58.65 59.42 2ett h GLN 96 Cb 0.75 -0.02 0.01 0.00 0.21 0.00 0.00 27.48 28.42 2ett h GLN 96 CO 0.05 0.07 -0.40 0.78 -1.93 0.00 0.00 178.83 177.40 2ett h GLY 97 N 0.11 -1.18 2.00 2.39 0.00 -0.83 0.06 103.07 105.62 2ett h GLY 97 Ca 0.17 0.44 -0.03 0.00 0.00 0.00 0.00 47.33 47.90 2ett h GLY 97 CO -0.02 -0.43 -0.13 0.16 0.00 0.00 0.00 176.54 176.12 2ett h ILE 98 N -1.16 0.73 0.03 2.60 3.07 -1.12 0.34 117.51 122.00 2ett h ILE 98 Ca -0.12 -0.52 -0.22 0.00 1.55 0.00 0.00 64.86 65.55 2ett h ILE 98 Cb 0.87 1.32 -0.01 0.00 -0.27 0.00 0.00 36.82 38.73 2ett h ILE 98 CO 0.19 0.13 -0.97 -0.07 -1.05 0.00 0.00 178.15 176.38 2ett h LEU 99 N 0.00 0.33 0.00 0.16 3.38 -1.23 -3.22 115.31 114.73 2ett h LEU 99 Ca -0.00 -0.29 -0.23 0.00 0.09 0.00 0.00 57.88 57.45 2ett h LEU 99 Cb 0.31 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.91 2ett h LEU 99 CO 0.02 1.12 -1.59 0.00 0.09 0.00 0.00 178.44 178.08 2ett n TYR 100 N -3.63 0.95 0.28 1.13 9.36 -0.00 -3.09 117.16 122.15 2ett n TYR 100 Ca -0.05 0.33 -0.15 0.00 3.32 0.00 0.00 57.90 61.35 2ett n TYR 100 Cb 0.86 -1.13 -0.08 0.00 -0.63 0.00 0.00 39.34 38.37 2ett n TYR 100 CO 0.00 0.00 0.00 -0.07 0.22 0.00 0.00 176.86 177.01 2ett h LEU 101 N 0.00 -0.60 0.00 2.98 3.38 -0.45 -3.48 115.31 117.13 2ett h LEU 101 Ca -0.23 -0.05 0.00 0.00 0.09 0.00 0.00 57.88 57.69 2ett h LEU 101 Cb 1.80 0.16 0.00 0.00 0.09 0.00 0.00 40.66 42.71 2ett h LEU 101 CO 0.06 -0.28 0.00 -3.20 0.09 0.00 0.00 178.44 175.11 2ett n ASN 102 N -5.31 -3.21 0.05 -0.43 2.85 -1.23 -4.97 115.26 103.01 2ett n ASN 102 Ca -0.11 0.82 -0.05 0.00 -0.11 0.00 0.00 54.58 55.13 2ett n ASN 102 Cb 0.32 3.04 0.15 0.00 1.24 0.00 0.00 39.78 44.53 2ett n ASN 102 CO 0.00 0.00 0.00 -0.61 -2.11 0.00 0.00 177.26 174.54 2ett h GLN 103 N 0.00 0.36 0.00 1.20 5.75 -1.83 -3.46 115.11 117.13 2ett h GLN 103 Ca 0.00 -0.20 0.00 0.00 -0.15 0.00 0.00 58.65 58.30 2ett h GLN 103 Cb 0.00 0.01 0.00 0.00 1.07 0.00 0.00 27.48 28.56 2ett h GLN 103 CO 0.00 0.76 0.00 0.39 -2.65 0.00 0.00 178.83 177.33 2ett n GLU 104 N -3.98 0.00 -3.39 1.69 1.02 -1.18 -4.61 120.64 110.19 2ett n GLU 104 Ca -0.02 0.00 -0.12 0.00 -0.02 0.00 0.00 57.16 57.00 2ett n GLU 104 Cb 0.53 -0.15 -0.09 0.00 -0.02 0.00 0.00 31.44 31.71 2ett n GLU 104 CO 0.00 0.00 0.00 0.54 1.18 0.00 0.00 177.13 178.85 2ett s VAL 105 N 0.00 -0.52 -0.16 2.62 0.11 -1.26 -4.63 120.40 116.55 2ett s VAL 105 Ca 0.00 -0.11 -0.30 0.00 -2.93 0.00 0.00 61.98 58.64 2ett s VAL 105 Cb 0.00 -0.79 -0.07 0.00 -1.53 0.00 0.00 36.38 33.99 2ett s VAL 105 CO 0.00 -0.17 2.13 -0.81 -3.33 0.00 0.00 175.10 172.92 2ett n PRO 106 N 5.35 2.08 0.27 1.54 -0.04 -1.26 -4.82 135.00 138.12 2ett n PRO 106 Ca -0.04 0.65 0.12 0.00 -0.04 0.00 0.00 63.50 64.18 2ett n PRO 106 Cb 0.50 -3.04 0.74 0.00 -0.04 0.00 0.00 33.50 31.66 2ett n PRO 106 CO 0.00 0.00 0.00 -0.22 -0.04 0.00 0.00 175.50 175.24 2ett h LYS 107 N 13.22 0.00 0.00 0.54 3.11 -2.00 0.27 116.57 131.71 2ett h LYS 107 Ca -0.42 0.00 -0.03 0.00 -2.81 0.00 0.00 60.65 57.39 2ett h LYS 107 Cb 1.25 0.00 -0.00 0.00 -1.00 0.00 0.00 32.23 32.48 2ett h LYS 107 CO 0.96 0.09 -0.14 0.93 -2.81 0.00 0.00 179.45 178.48 2ett h GLU 108 N 0.00 0.00 -0.03 1.90 4.39 -1.98 0.10 114.58 118.96 2ett h GLU 108 Ca -0.00 0.00 -0.18 0.00 0.34 0.00 0.00 59.36 59.52 2ett h GLU 108 Cb 0.20 0.00 -0.01 0.00 -0.10 0.00 0.00 28.75 28.84 2ett h GLU 108 CO 0.01 0.14 -0.78 1.25 -1.16 0.00 0.00 179.01 178.47 2ett h LEU 109 N 0.00 0.33 -0.60 1.33 5.85 -1.32 0.47 115.31 121.38 2ett h LEU 109 Ca -0.00 -0.24 -0.12 0.00 0.84 0.00 0.00 57.88 58.36 2ett h LEU 109 Cb 0.34 -0.10 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 2ett h LEU 109 CO 0.02 0.99 -0.22 -0.07 -0.34 0.00 0.00 178.44 178.81 2ett h LEU 110 N 0.17 0.90 -0.21 2.25 4.07 -1.12 -1.49 115.31 119.88 2ett h LEU 110 Ca -0.03 -0.33 -0.21 0.00 0.08 0.00 0.00 57.88 57.39 2ett h LEU 110 Cb 1.37 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 42.85 2ett h LEU 110 CO 0.12 1.09 -0.93 -0.08 -1.08 0.00 0.00 178.44 177.56 2ett h GLU 111 N 0.76 0.17 -0.03 1.13 4.81 -0.66 0.38 114.58 121.14 2ett h GLU 111 Ca 0.10 -0.20 -0.01 0.00 -0.13 0.00 0.00 59.36 59.12 2ett h GLU 111 Cb 0.77 0.06 -0.00 0.00 0.63 0.00 0.00 28.75 30.21 2ett h GLU 111 CO 0.06 0.98 -0.02 0.35 -0.73 0.00 0.00 179.01 179.66 2ett h PHE 112 N 0.08 0.06 -0.29 0.92 3.57 0.32 -3.28 116.94 118.33 2ett h PHE 112 Ca -0.05 -0.02 0.00 0.00 3.53 0.00 0.00 57.97 61.44 2ett h PHE 112 Cb 1.58 -0.01 0.00 0.00 2.79 0.00 0.00 35.95 40.31 2ett h PHE 112 CO 0.03 0.47 0.00 1.28 -2.23 0.00 0.00 178.31 177.86 2ett n LEU 113 N -4.84 2.77 -2.95 0.59 4.32 -0.59 -4.98 117.00 111.32 2ett n LEU 113 Ca -0.08 -2.01 -0.11 0.00 -0.02 0.00 0.00 56.01 53.79 2ett n LEU 113 Cb 0.24 -0.19 0.05 0.00 -1.62 0.00 0.00 43.42 41.90 2ett n LEU 113 CO 0.34 0.69 0.07 -1.14 -1.22 0.00 0.00 177.39 176.13 2ett n ARG 114 N 0.32 -1.78 -0.26 3.23 0.63 -0.78 -4.93 116.66 113.09 2ett n ARG 114 Ca 0.10 0.83 0.12 0.00 -0.92 0.00 0.00 57.85 57.98 2ett n ARG 114 Cb 0.40 -5.16 0.27 0.00 0.45 0.00 0.00 32.46 28.41 2ett n ARG 114 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 2ett n LEU 115 N -2.75 3.57 -4.65 6.15 4.77 0.13 -4.97 117.00 119.23 2ett n LEU 115 Ca -0.05 -1.65 -0.49 0.00 -0.03 0.00 0.00 56.01 53.79 2ett n LEU 115 Cb 0.59 -0.35 -0.05 0.00 -2.33 0.00 0.00 43.42 41.28 2ett n LEU 115 CO 0.49 0.82 1.19 -1.14 -1.33 0.00 0.00 177.39 177.42 2ett n ARG 116 N 1.50 1.77 -2.46 3.23 0.00 -1.17 -3.73 116.66 115.79 2ett n ARG 116 Ca 0.21 0.64 -0.00 0.00 -0.00 0.00 0.00 57.85 58.70 2ett n ARG 116 Cb 0.60 -2.38 -0.00 0.00 0.00 0.00 0.00 32.46 30.68 2ett n ARG 116 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 177.63 179.21 2ett n HIS 117 N 4.02 -3.17 -2.69 -0.14 -0.00 -1.26 -4.97 115.22 107.01 2ett n HIS 117 Ca 0.20 1.40 -0.42 0.00 -0.00 0.00 0.00 57.72 58.90 2ett n HIS 117 Cb 0.24 -3.49 -0.03 0.00 -0.00 0.00 0.00 29.99 26.71 2ett n HIS 117 CO 0.00 0.00 0.00 -0.06 -0.00 0.00 0.00 176.34 176.28 2ett s PHE 118 N -1.28 3.64 0.95 1.57 0.08 -1.24 -5.05 117.98 116.64 2ett s PHE 118 Ca -0.00 1.67 -0.16 0.00 0.12 0.00 0.00 56.93 58.56 2ett s PHE 118 Cb 0.00 -3.14 0.22 0.00 -0.57 0.00 0.00 43.02 39.53 2ett s PHE 118 CO 0.62 -0.10 1.25 -0.35 -0.10 0.00 0.00 175.22 176.54 2ett n PRO 119 N 3.90 -1.35 -2.52 0.24 -0.04 -1.26 -4.91 135.00 129.05 2ett n PRO 119 Ca 0.06 -1.94 -0.41 0.00 -0.04 0.00 0.00 63.50 61.17 2ett n PRO 119 Cb 0.51 -1.32 -0.01 0.00 -0.04 0.00 0.00 33.50 32.63 2ett n PRO 119 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2ett s THR 120 N -3.71 4.00 0.08 0.52 -1.32 -1.26 -4.44 115.64 109.50 2ett s THR 120 Ca 0.72 -1.44 -0.31 0.00 -1.21 0.00 0.00 61.69 59.44 2ett s THR 120 Cb -0.02 -5.08 -0.07 0.00 -1.51 0.00 0.00 72.50 65.82 2ett s THR 120 CO 0.50 -1.90 1.45 -0.62 -2.21 0.00 0.00 174.62 171.84 2ett s ASP 121 N 4.73 6.78 0.09 8.08 -1.08 -1.26 -4.92 116.67 129.09 2ett s ASP 121 Ca 0.53 2.32 -0.33 0.00 -0.52 0.00 0.00 52.55 54.54 2ett s ASP 121 Cb 0.02 -2.58 -0.13 0.00 -1.46 0.00 0.00 42.92 38.78 2ett s ASP 121 CO 0.02 -0.72 1.70 -0.81 0.52 0.00 0.00 175.17 175.89 2ett n PRO 122 N 4.58 2.28 -2.20 4.34 -0.04 -1.26 -4.55 135.00 138.15 2ett n PRO 122 Ca 0.13 0.83 -0.35 0.00 -0.04 0.00 0.00 63.50 64.06 2ett n PRO 122 Cb 0.42 -2.64 -0.04 0.00 -0.04 0.00 0.00 33.50 31.20 2ett n PRO 122 CO 0.00 0.00 0.00 0.21 -0.04 0.00 0.00 175.50 175.67 2ett s LYS 123 N 2.04 2.84 -0.44 0.54 2.20 -1.26 -4.83 119.74 120.83 2ett s LYS 123 Ca 0.83 -0.08 0.02 0.00 -0.36 0.00 0.00 55.97 56.38 2ett s LYS 123 Cb -0.65 -4.72 0.15 0.00 -1.51 0.00 0.00 37.83 31.10 2ett s LYS 123 CO 0.41 -2.78 0.28 0.00 -0.36 0.00 0.00 175.35 172.90 2ett s ALA 124 N 8.27 1.86 -0.40 3.13 0.00 -1.26 -5.00 121.76 128.36 2ett s ALA 124 Ca 0.60 -2.51 0.02 0.00 0.00 0.00 0.00 51.96 50.08 2ett s ALA 124 Cb -0.08 -1.78 0.19 0.00 0.00 0.00 0.00 23.12 21.44 2ett s ALA 124 CO 0.08 -2.06 0.78 0.45 0.00 0.00 0.00 175.76 175.01 2ett s SER 125 N 0.29 -1.13 -0.43 0.00 0.15 -1.26 -5.10 113.70 106.22 2ett s SER 125 Ca 0.22 -0.73 0.02 0.00 0.70 0.00 0.00 55.95 56.16 2ett s SER 125 Cb -0.16 1.45 0.13 0.00 -1.71 0.00 0.00 66.02 65.73 2ett s SER 125 CO -0.05 -0.11 0.21 0.20 1.20 0.00 0.00 173.24 174.69 2ett s ASN 126 N 1.68 3.91 -0.34 5.45 0.01 -1.26 -5.07 114.94 119.32 2ett s ASN 126 Ca 0.18 -2.53 -0.18 0.00 -0.71 0.00 0.00 52.86 49.62 2ett s ASN 126 Cb -0.00 -1.17 -0.01 0.00 0.41 0.00 0.00 41.25 40.48 2ett s ASN 126 CO -0.09 -0.29 0.50 0.86 -1.51 0.00 0.00 177.10 176.57 2ett s TRP 127 N 0.44 3.19 0.00 2.20 -0.11 -1.26 -5.28 118.94 118.12 2ett s TRP 127 Ca 0.16 0.21 0.00 0.00 1.22 0.00 0.00 56.10 57.69 2ett s TRP 127 Cb -0.23 -2.88 0.00 0.00 -1.50 0.00 0.00 33.47 28.86 2ett s TRP 127 CO -0.03 -0.50 0.00 0.41 -4.62 0.00 0.00 176.95 172.21