#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 0.29 -0.40 1.61 2.46 -1.26 -4.89 115.29 113.10 2ett s HIS 2 Ca 0.00 -1.01 0.04 0.00 0.47 0.00 0.00 55.06 54.56 2ett s HIS 2 Cb 0.00 -0.80 0.16 0.00 -0.13 0.00 0.00 32.58 31.81 2ett s HIS 2 CO 0.00 -0.85 0.43 -3.38 -2.47 0.00 0.00 174.74 168.47 2ett s HIS 3 N 1.76 -0.42 0.00 3.88 0.00 -1.26 -5.04 115.29 114.22 2ett s HIS 3 Ca 0.12 -0.87 0.00 0.00 -3.00 0.00 0.00 55.06 51.31 2ett s HIS 3 Cb -0.18 -0.32 0.00 0.00 -4.00 0.00 0.00 32.58 28.08 2ett s HIS 3 CO -0.22 -1.01 0.00 -2.39 -1.00 0.00 0.00 174.74 170.12 2ett n HIS 4 N 3.96 0.00 -3.00 0.38 -0.00 -1.26 -5.08 115.22 110.22 2ett n HIS 4 Ca 0.14 0.00 -0.17 0.00 -0.00 0.00 0.00 57.72 57.69 2ett n HIS 4 Cb 0.48 0.00 -0.02 0.00 -0.00 0.00 0.00 29.99 30.45 2ett n HIS 4 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2ett n HIS 5 N 0.00 -1.67 0.67 -1.40 -0.00 -1.26 -4.65 115.22 106.91 2ett n HIS 5 Ca 0.00 -2.77 0.12 0.00 0.46 0.00 0.00 57.72 55.53 2ett n HIS 5 Cb 0.00 0.48 0.21 0.00 -0.12 0.00 0.00 29.99 30.56 2ett n HIS 5 CO 0.00 0.00 0.00 -2.39 0.46 0.00 0.00 176.34 174.41 2ett n HIS 6 N 1.52 0.44 -2.12 1.57 -0.00 -1.26 -4.54 115.22 110.83 2ett n HIS 6 Ca 0.16 0.13 -0.30 0.00 -0.00 0.00 0.00 57.72 57.71 2ett n HIS 6 Cb 0.57 -0.58 -0.05 0.00 -0.00 0.00 0.00 29.99 29.93 2ett n HIS 6 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2ett s HIS 7 N -3.13 2.03 -0.15 -1.40 2.46 -1.26 -4.42 115.29 109.42 2ett s HIS 7 Ca 0.08 0.26 -0.00 0.00 0.47 0.00 0.00 55.06 55.86 2ett s HIS 7 Cb 0.14 -4.09 -0.09 0.00 -0.13 0.00 0.00 32.58 28.41 2ett s HIS 7 CO 0.71 -1.34 -0.14 1.28 -2.47 0.00 0.00 174.74 172.78 2ett n LEU 8 N 13.66 2.75 -4.60 8.88 4.77 -1.26 -4.91 117.00 136.29 2ett n LEU 8 Ca 0.44 -0.04 -0.43 0.00 -0.03 0.00 0.00 56.01 55.95 2ett n LEU 8 Cb 0.47 -0.52 -0.03 0.00 -2.33 0.00 0.00 43.42 41.01 2ett n LEU 8 CO 0.68 0.70 1.78 -1.61 -1.33 0.00 0.00 177.39 177.60 2ett s GLU 9 N -2.30 3.18 -0.29 3.23 8.01 -1.26 -4.89 118.70 124.38 2ett s GLU 9 Ca -0.21 1.89 0.02 0.00 0.01 0.00 0.00 54.97 56.69 2ett s GLU 9 Cb 0.06 -4.33 0.17 0.00 -4.31 0.00 0.00 34.13 25.72 2ett s GLU 9 CO 0.34 -2.05 0.48 -1.17 0.01 0.00 0.00 175.26 172.87 2ett s LEU 10 N 7.97 -1.07 -0.15 1.80 0.20 -1.25 -0.21 118.68 125.96 2ett s LEU 10 Ca 0.96 -0.04 -0.04 0.00 0.69 0.00 0.00 54.13 55.70 2ett s LEU 10 Cb -0.30 1.47 0.07 0.00 -0.43 0.00 0.00 46.19 47.00 2ett s LEU 10 CO 0.35 -0.32 0.18 -1.61 -0.29 0.00 0.00 176.35 174.66 2ett s GLU 11 N 2.66 0.12 -0.20 1.98 2.02 -0.72 -5.00 118.70 119.56 2ett s GLU 11 Ca 0.11 0.32 -0.03 0.00 0.02 0.00 0.00 54.97 55.39 2ett s GLU 11 Cb -0.12 -0.90 -0.01 0.00 0.10 0.00 0.00 34.13 33.20 2ett s GLU 11 CO -0.27 -0.52 -0.07 0.08 0.02 0.00 0.00 175.26 174.51 2ett s VAL 12 N 2.30 3.23 0.20 2.63 1.01 -1.26 -0.87 120.40 127.63 2ett s VAL 12 Ca 0.05 -0.55 -0.09 0.00 0.00 0.00 0.00 61.98 61.38 2ett s VAL 12 Cb -0.14 -2.44 -0.01 0.00 0.00 0.00 0.00 36.38 33.78 2ett s VAL 12 CO -0.09 0.45 0.33 -1.38 0.00 0.00 0.00 175.10 174.41 2ett s HIS 13 N 1.25 0.48 -0.48 5.22 -3.43 -0.35 -4.91 115.29 113.06 2ett s HIS 13 Ca 0.03 -0.82 -0.01 0.00 -0.80 0.00 0.00 55.06 53.46 2ett s HIS 13 Cb -0.14 -0.04 0.13 0.00 -1.43 0.00 0.00 32.58 31.10 2ett s HIS 13 CO -0.03 -0.80 0.26 0.42 -2.00 0.00 0.00 174.74 172.59 2ett s ILE 14 N -4.01 3.15 0.32 -5.38 1.01 -1.26 0.27 121.20 115.30 2ett s ILE 14 Ca 0.22 -2.58 0.11 0.00 0.00 0.00 0.00 60.65 58.41 2ett s ILE 14 Cb 0.02 -3.15 0.04 0.00 0.01 0.00 0.00 42.46 39.39 2ett s ILE 14 CO 0.05 -0.75 1.73 1.55 0.00 0.00 0.00 174.94 177.51 2ett h PRO 15 N 7.43 0.01 -2.69 2.79 0.13 -1.94 -3.46 132.00 134.27 2ett h PRO 15 Ca -0.07 -0.01 -0.10 0.00 -0.87 0.00 0.00 66.00 64.95 2ett h PRO 15 Cb 0.99 0.00 -0.21 0.00 0.13 0.00 0.00 31.00 31.91 2ett h PRO 15 CO 0.67 0.49 -0.14 -1.12 -0.23 0.00 0.00 178.00 177.68 2ett s SER 16 N -6.90 -0.37 -0.04 1.44 0.01 -1.26 -5.07 113.70 101.51 2ett s SER 16 Ca -0.02 0.43 -0.01 0.00 1.31 0.00 0.00 55.95 57.65 2ett s SER 16 Cb 0.14 0.51 0.03 0.00 0.21 0.00 0.00 66.02 66.90 2ett s SER 16 CO 0.74 -0.43 0.04 -0.69 0.41 0.00 0.00 173.24 173.32 2ett s VAL 17 N -0.95 -0.01 0.13 3.43 1.01 -1.26 -1.34 120.40 121.40 2ett s VAL 17 Ca -0.10 0.31 -0.24 0.00 0.00 0.00 0.00 61.98 61.95 2ett s VAL 17 Cb -0.03 -0.20 0.08 0.00 0.00 0.00 0.00 36.38 36.22 2ett s VAL 17 CO 0.05 0.17 0.67 -0.83 0.00 0.00 0.00 175.10 175.16 2ett s GLY 18 N 1.80 -0.57 -0.58 4.51 0.00 -0.40 -5.00 107.32 107.08 2ett s GLY 18 Ca 0.01 0.59 -0.27 0.00 0.00 0.00 0.00 44.72 45.04 2ett s GLY 18 CO -0.03 0.19 1.72 2.56 0.00 0.00 0.00 173.10 177.54 2ett s PRO 19 N -3.61 2.90 -0.11 2.90 0.04 -1.26 -1.47 135.00 134.38 2ett s PRO 19 Ca 0.02 0.61 -0.06 0.00 0.04 0.00 0.00 61.00 61.61 2ett s PRO 19 Cb -0.01 -4.29 -0.05 0.00 0.04 0.00 0.00 34.50 30.18 2ett s PRO 19 CO -0.11 -2.42 -0.16 -1.91 0.04 0.00 0.00 177.00 172.44 2ett n GLU 20 N 9.00 0.26 -3.92 4.56 2.13 -1.26 -4.91 120.64 126.50 2ett n GLU 20 Ca 0.18 0.11 -0.33 0.00 0.66 0.00 0.00 57.16 57.78 2ett n GLU 20 Cb 0.51 -0.93 -0.14 0.00 0.27 0.00 0.00 31.44 31.15 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 -2.25 3.01 -0.06 4.31 0.00 -1.26 -5.07 121.76 120.44 2ett s ALA 21 Ca -0.17 -2.54 -0.13 0.00 0.00 0.00 0.00 51.96 49.12 2ett s ALA 21 Cb 0.06 -2.16 -0.05 0.00 0.00 0.00 0.00 23.12 20.97 2ett s ALA 21 CO 0.21 -1.74 0.32 -1.83 0.00 0.00 0.00 175.76 172.73 2ett s GLU 22 N 1.00 3.88 0.00 0.00 1.03 -1.26 -4.27 118.70 119.08 2ett s GLU 22 Ca 0.10 0.22 0.00 0.00 0.03 0.00 0.00 54.97 55.32 2ett s GLU 22 Cb -0.21 -3.26 0.00 0.00 -0.80 0.00 0.00 34.13 29.87 2ett s GLU 22 CO -0.06 0.61 0.00 0.41 -1.33 0.00 0.00 175.26 174.89 2ett n GLY 23 N 2.20 -0.25 0.00 -3.83 0.00 -0.17 -4.99 105.19 98.16 2ett n GLY 23 Ca -0.15 -0.33 0.00 0.00 0.00 0.00 0.00 46.02 45.54 2ett n GLY 23 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 2ett n PRO 24 N -0.28 1.63 0.00 1.61 -0.04 -1.26 -5.03 135.00 131.64 2ett n PRO 24 Ca 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 63.50 63.46 2ett n PRO 24 Cb 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 33.50 33.46 2ett n PRO 24 CO 0.00 0.00 0.00 0.54 -0.04 0.00 0.00 175.50 176.00 2ett n ARG 25 N 0.00 -0.31 -2.44 0.54 5.12 -1.26 -4.85 116.66 113.46 2ett n ARG 25 Ca 0.00 0.00 -0.40 0.00 -1.93 0.00 0.00 57.85 55.52 2ett n ARG 25 Cb 0.00 0.00 -0.03 0.00 -1.16 0.00 0.00 32.46 31.27 2ett n ARG 25 CO 0.00 0.00 0.00 -1.14 -1.93 0.00 0.00 177.63 174.56 2ett s GLN 26 N -2.10 3.15 0.04 5.56 0.74 -1.26 -4.92 119.66 120.86 2ett s GLN 26 Ca 0.00 -0.31 0.08 0.00 0.05 0.00 0.00 55.36 55.18 2ett s GLN 26 Cb 0.00 -4.54 -0.03 0.00 1.10 0.00 0.00 33.01 29.54 2ett s GLN 26 CO 0.00 -2.34 -0.24 -1.12 -0.55 0.00 0.00 175.29 171.04 2ett s SER 27 N 5.00 2.89 0.55 6.67 0.01 -1.26 -5.00 113.70 122.56 2ett s SER 27 Ca 0.45 -0.55 0.34 0.00 1.31 0.00 0.00 55.95 57.50 2ett s SER 27 Cb -0.07 -0.26 1.48 0.00 0.21 0.00 0.00 66.02 67.38 2ett s SER 27 CO 0.09 0.23 2.02 -0.65 0.41 0.00 0.00 173.24 175.33 2ett h PRO 28 N 4.89 0.00 0.39 12.44 0.11 -2.01 -3.26 132.00 144.57 2ett h PRO 28 Ca -0.45 0.00 -0.02 0.00 0.11 0.00 0.00 66.00 65.64 2ett h PRO 28 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 2ett h PRO 28 CO 0.44 0.00 -0.19 1.49 -0.21 0.00 0.00 178.00 179.53 2ett h GLU 29 N 0.00 -0.50 -3.54 1.05 4.22 -1.94 -3.49 114.58 110.36 2ett h GLU 29 Ca 0.00 0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.47 2ett h GLU 29 Cb 0.43 0.11 0.00 0.00 0.50 0.00 0.00 28.75 29.80 2ett h GLU 29 CO 0.00 -0.34 -0.06 1.63 -2.18 0.00 0.00 179.01 178.06 2ett n LYS 30 N -4.69 -0.44 -1.93 1.92 5.02 -1.23 -4.96 118.16 111.85 2ett n LYS 30 Ca -0.07 0.81 -0.42 0.00 -2.02 0.00 0.00 58.31 56.61 2ett n LYS 30 Cb 0.21 -2.49 -0.03 0.00 -0.02 0.00 0.00 35.03 32.70 2ett n LYS 30 CO 0.00 0.00 0.00 -1.12 -0.52 0.00 0.00 177.40 175.76 2ett s SER 31 N -1.80 6.61 -0.18 4.39 0.01 -1.26 -4.83 113.70 116.64 2ett s SER 31 Ca 0.03 2.47 0.13 0.00 1.31 0.00 0.00 55.95 59.90 2ett s SER 31 Cb -0.01 -2.56 0.39 0.00 0.21 0.00 0.00 66.02 64.05 2ett s SER 31 CO 0.18 -0.88 1.20 0.00 0.41 0.00 0.00 173.24 174.14 2ett n HIS 32 N 5.61 0.00 -3.89 2.43 1.44 -1.26 -1.00 115.22 118.55 2ett n HIS 32 Ca 0.16 -1.34 -0.11 0.00 -2.01 0.00 0.00 57.72 54.42 2ett n HIS 32 Cb 0.41 -0.22 -0.13 0.00 0.12 0.00 0.00 29.99 30.17 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 -3.01 0.14 -0.03 -1.40 0.00 -1.26 -4.31 119.30 109.42 2ett s MET 33 Ca 0.36 -0.14 0.00 0.00 0.00 0.00 0.00 55.69 55.91 2ett s MET 33 Cb 0.35 0.05 0.03 0.00 0.00 0.00 0.00 34.83 35.26 2ett s MET 33 CO -0.05 -0.02 -0.01 0.14 0.00 0.00 0.00 175.02 175.08 2ett s VAL 34 N -0.44 0.26 -0.16 10.11 -7.23 -0.55 -4.19 120.40 118.20 2ett s VAL 34 Ca -0.05 0.04 -0.02 0.00 -1.81 0.00 0.00 61.98 60.14 2ett s VAL 34 Cb -0.03 -0.34 -0.02 0.00 0.56 0.00 0.00 36.38 36.55 2ett s VAL 34 CO -0.00 0.16 -0.08 0.72 -0.31 0.00 0.00 175.10 175.59 2ett s PHE 35 N 1.02 2.92 -0.55 2.82 -0.12 0.89 -1.27 117.98 123.69 2ett s PHE 35 Ca -0.10 -0.57 -0.26 0.00 -0.05 0.00 0.00 56.93 55.96 2ett s PHE 35 Cb -0.14 -1.93 0.04 0.00 -0.63 0.00 0.00 43.02 40.36 2ett s PHE 35 CO -0.01 -0.21 1.02 1.03 -0.05 0.00 0.00 175.22 177.00 2ett s ARG 36 N 0.56 3.41 -0.20 1.99 3.00 -0.45 -0.18 118.95 127.08 2ett s ARG 36 Ca -0.05 -0.05 -0.21 0.00 0.00 0.00 0.00 55.73 55.41 2ett s ARG 36 Cb -0.15 -4.03 -0.02 0.00 0.00 0.00 0.00 34.95 30.75 2ett s ARG 36 CO 0.03 -1.52 0.65 0.14 0.00 0.00 0.00 175.30 174.60 2ett s VAL 37 N 4.25 5.00 -0.31 3.52 -7.23 0.82 -3.37 120.40 123.08 2ett s VAL 37 Ca 0.35 1.22 -0.04 0.00 -1.81 0.00 0.00 61.98 61.71 2ett s VAL 37 Cb -0.11 -3.96 0.04 0.00 0.56 0.00 0.00 36.38 32.91 2ett s VAL 37 CO 0.22 0.09 0.04 -0.70 -0.31 0.00 0.00 175.10 174.43 2ett s GLU 38 N 2.03 2.56 -0.42 4.82 2.12 0.14 -0.20 118.70 129.76 2ett s GLU 38 Ca 0.29 -1.19 -0.18 0.00 0.36 0.00 0.00 54.97 54.25 2ett s GLU 38 Cb -0.16 -3.27 0.02 0.00 0.26 0.00 0.00 34.13 30.98 2ett s GLU 38 CO 0.10 -0.61 0.47 0.08 -0.54 0.00 0.00 175.26 174.76 2ett s VAL 39 N 1.32 5.05 -0.39 3.70 1.01 -1.01 -1.22 120.40 128.86 2ett s VAL 39 Ca -0.03 -0.24 -0.20 0.00 0.00 0.00 0.00 61.98 61.51 2ett s VAL 39 Cb -0.19 -4.06 0.01 0.00 0.00 0.00 0.00 36.38 32.14 2ett s VAL 39 CO 0.00 -0.43 0.58 -0.22 0.00 0.00 0.00 175.10 175.03 2ett s LEU 40 N 2.25 4.45 -0.15 3.92 0.20 -0.05 -1.98 118.68 127.32 2ett s LEU 40 Ca 0.14 -0.19 -0.01 0.00 0.69 0.00 0.00 54.13 54.76 2ett s LEU 40 Cb -0.16 -2.66 0.04 0.00 -0.43 0.00 0.00 46.19 42.97 2ett s LEU 40 CO 0.14 -0.64 -0.04 0.00 -0.29 0.00 0.00 176.35 175.53 2ett n SER 42 N 4.95 -4.80 0.00 0.00 7.64 0.71 -1.14 113.62 120.97 2ett n SER 42 Ca -0.11 0.36 0.00 0.00 1.01 0.00 0.00 58.87 60.14 2ett n SER 42 Cb 0.48 -3.62 0.00 0.00 -1.01 0.00 0.00 64.21 60.06 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 -1.14 0.41 3.49 0.23 0.00 -1.26 -4.88 105.19 102.05 2ett n GLY 43 Ca -0.15 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.52 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 -0.88 3.71 0.08 1.61 1.81 -0.29 -5.09 118.95 119.89 2ett s ARG 44 Ca 0.00 -0.47 0.09 0.00 -1.72 0.00 0.00 55.73 53.63 2ett s ARG 44 Cb 0.00 -3.15 -0.03 0.00 -0.45 0.00 0.00 34.95 31.31 2ett s ARG 44 CO 0.00 0.04 -0.24 -0.98 -0.68 0.00 0.00 175.30 173.44 2ett s ARG 45 N 0.96 1.48 -0.09 3.54 1.70 -1.26 0.15 118.95 125.42 2ett s ARG 45 Ca 0.02 -1.14 -0.01 0.00 -0.47 0.00 0.00 55.73 54.14 2ett s ARG 45 Cb -0.14 -1.74 0.03 0.00 -0.57 0.00 0.00 34.95 32.53 2ett s ARG 45 CO 0.02 0.43 -0.04 -1.58 -1.08 0.00 0.00 175.30 173.05 2ett s HIS 46 N -0.93 1.10 -0.40 5.89 2.46 -0.84 -4.98 115.29 117.60 2ett s HIS 46 Ca 0.10 -0.47 -0.26 0.00 0.47 0.00 0.00 55.06 54.91 2ett s HIS 46 Cb -0.10 -1.03 0.02 0.00 -0.13 0.00 0.00 32.58 31.34 2ett s HIS 46 CO 0.03 -0.43 0.92 0.99 -2.47 0.00 0.00 174.74 173.79 2ett s THR 47 N 1.83 4.55 -0.28 0.89 2.01 -1.26 -2.41 115.64 120.96 2ett s THR 47 Ca 0.05 1.04 0.01 0.00 0.31 0.00 0.00 61.69 63.10 2ett s THR 47 Cb -0.12 -4.37 0.05 0.00 0.01 0.00 0.00 72.50 68.07 2ett s THR 47 CO -0.07 -0.64 -0.06 -0.69 -0.69 0.00 0.00 174.62 172.47 2ett s VAL 48 N 3.57 2.55 -0.35 3.82 1.01 0.72 -4.94 120.40 126.78 2ett s VAL 48 Ca 0.38 -1.50 -0.28 0.00 0.00 0.00 0.00 61.98 60.57 2ett s VAL 48 Cb -0.11 -2.47 -0.01 0.00 0.00 0.00 0.00 36.38 33.78 2ett s VAL 48 CO 0.21 -0.05 1.73 -2.84 0.00 0.00 0.00 175.10 174.15 2ett s PRO 49 N 1.17 3.38 -0.04 2.72 0.02 -1.26 -0.13 135.00 140.86 2ett s PRO 49 Ca -0.07 1.33 0.06 0.00 0.02 0.00 0.00 61.00 62.34 2ett s PRO 49 Cb -0.20 -4.17 -0.02 0.00 0.02 0.00 0.00 34.50 30.14 2ett s PRO 49 CO -0.03 -1.80 -0.20 1.03 -0.33 0.00 0.00 177.00 175.66 2ett s ARG 50 N 5.52 2.36 0.33 5.54 1.81 0.74 -4.88 118.95 130.38 2ett s ARG 50 Ca 0.76 -0.82 0.02 0.00 -1.72 0.00 0.00 55.73 53.97 2ett s ARG 50 Cb -0.21 -2.22 -0.03 0.00 -0.45 0.00 0.00 34.95 32.05 2ett s ARG 50 CO 0.33 0.56 0.52 -0.98 -0.68 0.00 0.00 175.30 175.06 2ett s ARG 51 N -0.59 3.43 0.23 3.54 1.70 -1.26 -0.08 118.95 125.92 2ett s ARG 51 Ca 0.09 -0.46 -0.07 0.00 -0.47 0.00 0.00 55.73 54.83 2ett s ARG 51 Cb -0.11 -2.70 0.21 0.00 -0.57 0.00 0.00 34.95 31.78 2ett s ARG 51 CO 0.00 0.16 1.82 -0.92 -1.08 0.00 0.00 175.30 175.29 2ett h TYR 52 N 0.81 1.20 -0.81 5.89 5.03 -1.97 -2.03 116.97 125.08 2ett h TYR 52 Ca -0.50 -0.06 0.06 0.00 2.58 0.00 0.00 58.73 60.81 2ett h TYR 52 Cb 1.23 -0.37 -0.05 0.00 1.55 0.00 0.00 36.73 39.09 2ett h TYR 52 CO 0.49 0.87 0.53 0.77 -1.32 0.00 0.00 178.16 179.50 2ett h SER 53 N 1.18 0.80 0.04 -2.11 0.02 -1.94 0.53 113.55 112.07 2ett h SER 53 Ca 0.28 0.00 -0.23 0.00 -0.84 0.00 0.00 61.79 61.00 2ett h SER 53 Cb 0.13 -0.17 0.01 0.00 0.14 0.00 0.00 62.40 62.51 2ett h SER 53 CO -0.03 0.53 -0.89 -0.33 -1.14 0.00 0.00 176.83 174.96 2ett h GLU 54 N 0.92 0.65 0.00 3.45 5.08 -1.78 -2.75 114.58 120.14 2ett h GLU 54 Ca 0.34 -0.61 -0.07 0.00 -1.00 0.00 0.00 59.36 58.02 2ett h GLU 54 Cb 0.18 0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.58 2ett h GLU 54 CO -0.12 1.22 -0.33 0.35 -1.00 0.00 0.00 179.01 179.13 2ett h PHE 55 N 0.40 0.00 0.06 4.33 3.57 -0.93 -0.58 116.94 123.79 2ett h PHE 55 Ca -0.08 0.00 0.01 0.00 3.53 0.00 0.00 57.97 61.43 2ett h PHE 55 Cb 1.52 0.00 -0.02 0.00 2.79 0.00 0.00 35.95 40.24 2ett h PHE 55 CO 0.08 0.33 -0.13 1.25 -2.23 0.00 0.00 178.31 177.61 2ett h HIS 56 N 0.00 -0.32 -0.20 0.41 2.76 -0.65 0.70 115.15 117.85 2ett h HIS 56 Ca -0.00 0.01 -0.14 0.00 -2.20 0.00 0.00 60.37 58.03 2ett h HIS 56 Cb 0.59 0.14 -0.01 0.00 1.55 0.00 0.00 27.41 29.68 2ett h HIS 56 CO 0.00 -0.19 -0.46 0.00 -1.30 0.00 0.00 177.93 175.98 2ett h ALA 57 N 0.67 0.83 -0.49 5.26 0.00 -1.28 -2.62 119.26 121.62 2ett h ALA 57 Ca 0.03 -0.47 0.05 0.00 0.00 0.00 0.00 54.91 54.52 2ett h ALA 57 Cb 0.27 -0.10 -0.05 0.00 0.00 0.00 0.00 17.79 17.91 2ett h ALA 57 CO -0.09 0.66 0.22 1.25 0.00 0.00 0.00 179.25 181.30 2ett h LEU 58 N 0.41 0.30 -0.88 0.00 5.85 -0.77 -2.01 115.31 118.21 2ett h LEU 58 Ca 0.03 0.04 -0.11 0.00 0.84 0.00 0.00 57.88 58.68 2ett h LEU 58 Cb 0.97 -0.01 -0.01 0.00 0.37 0.00 0.00 40.66 41.97 2ett h LEU 58 CO 0.09 0.21 -0.33 1.12 -0.34 0.00 0.00 178.44 179.18 2ett h HIS 59 N 0.44 0.49 -0.88 1.25 2.07 -0.74 -2.55 115.15 115.23 2ett h HIS 59 Ca 0.22 -0.12 -0.01 0.00 -2.85 0.00 0.00 60.37 57.61 2ett h HIS 59 Cb 0.17 -0.11 -0.04 0.00 2.57 0.00 0.00 27.41 29.99 2ett h HIS 59 CO -0.12 0.71 0.52 0.87 -3.07 0.00 0.00 177.93 176.84 2ett h LYS 60 N 0.37 1.20 -0.09 5.12 1.79 -1.00 -0.55 116.57 123.41 2ett h LYS 60 Ca 0.04 -0.12 -0.08 0.00 -2.18 0.00 0.00 60.65 58.31 2ett h LYS 60 Cb 0.77 -0.25 0.00 0.00 -1.58 0.00 0.00 32.23 31.17 2ett h LYS 60 CO 0.06 0.85 -0.27 0.00 -1.08 0.00 0.00 179.45 179.01 2ett h ARG 61 N 1.22 0.34 0.00 3.15 3.08 -1.26 -3.33 114.38 117.58 2ett h ARG 61 Ca 0.31 -0.25 -0.00 0.00 0.07 0.00 0.00 59.98 60.11 2ett h ARG 61 Cb -0.03 0.04 -0.00 0.00 0.08 0.00 0.00 29.97 30.06 2ett h ARG 61 CO -0.06 0.87 -0.01 -0.84 -1.07 0.00 0.00 179.97 178.86 2ett h ILE 62 N -0.12 0.02 -0.21 2.04 3.07 -1.34 -2.51 117.51 118.46 2ett h ILE 62 Ca -0.01 -0.95 0.02 0.00 1.55 0.00 0.00 64.86 65.47 2ett h ILE 62 Cb 0.89 1.93 -0.01 0.00 -0.27 0.00 0.00 36.82 39.36 2ett h ILE 62 CO 0.06 0.01 0.14 0.07 -1.05 0.00 0.00 178.15 177.38 2ett h LYS 63 N 0.00 0.21 0.06 0.16 2.10 -1.20 0.21 116.57 118.10 2ett h LYS 63 Ca -0.00 -0.01 -0.32 0.00 -2.00 0.00 0.00 60.65 58.32 2ett h LYS 63 Cb 0.93 -0.05 -0.03 0.00 -0.90 0.00 0.00 32.23 32.18 2ett h LYS 63 CO 0.00 0.14 -1.80 -0.22 -2.00 0.00 0.00 179.45 175.57 2ett h LYS 64 N 0.21 0.12 0.61 0.07 3.11 -1.72 -3.42 116.57 115.55 2ett h LYS 64 Ca 0.09 -0.20 -0.03 0.00 -2.81 0.00 0.00 60.65 57.69 2ett h LYS 64 Cb 0.08 0.08 0.01 0.00 -1.00 0.00 0.00 32.23 31.39 2ett h LYS 64 CO -0.02 0.81 -0.29 1.25 -2.81 0.00 0.00 179.45 178.39 2ett h LEU 65 N 0.03 -0.70 0.00 5.20 7.12 -0.72 -3.48 115.31 122.77 2ett h LEU 65 Ca -0.33 0.02 -0.23 0.00 0.13 0.00 0.00 57.88 57.47 2ett h LEU 65 Cb 2.02 0.18 -0.05 0.00 -0.53 0.00 0.00 40.66 42.28 2ett h LEU 65 CO 0.09 -0.34 -0.20 0.00 -0.13 0.00 0.00 178.44 177.86 2ett n TYR 66 N -5.08 0.04 -1.98 1.25 0.18 0.58 -5.06 117.16 107.10 2ett n TYR 66 Ca -0.10 -1.11 -0.42 0.00 1.88 0.00 0.00 57.90 58.15 2ett n TYR 66 Cb 0.32 0.00 -0.03 0.00 -0.38 0.00 0.00 39.34 39.26 2ett n TYR 66 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 2ett s LYS 67 N -2.65 4.19 -0.26 -3.48 1.02 -1.26 -4.56 119.74 112.74 2ett s LYS 67 Ca 0.09 2.24 -0.01 0.00 0.02 0.00 0.00 55.97 58.30 2ett s LYS 67 Cb 0.00 -3.83 0.14 0.00 -0.52 0.00 0.00 37.83 33.62 2ett s LYS 67 CO 0.06 -0.79 0.35 0.08 -0.92 0.00 0.00 175.35 174.13 2ett s VAL 68 N 3.43 -0.53 -0.00 3.17 1.01 -1.26 -4.81 120.40 121.40 2ett s VAL 68 Ca 0.73 -0.22 -0.02 0.00 0.00 0.00 0.00 61.98 62.48 2ett s VAL 68 Cb -0.36 -0.87 -0.01 0.00 0.00 0.00 0.00 36.38 35.14 2ett s VAL 68 CO 0.31 -0.24 0.61 -0.65 0.00 0.00 0.00 175.10 175.13 2ett h PRO 69 N 8.21 -0.06 -5.38 2.72 0.11 -1.94 -3.48 132.00 132.18 2ett h PRO 69 Ca -0.15 0.00 -0.40 0.00 0.11 0.00 0.00 66.00 65.56 2ett h PRO 69 Cb 1.13 0.01 -0.15 0.00 0.11 0.00 0.00 31.00 32.11 2ett h PRO 69 CO 0.29 -0.04 -0.73 -0.51 -0.21 0.00 0.00 178.00 176.80 2ett s ASP 70 N -2.58 2.25 0.03 -2.05 1.11 -1.26 -5.15 116.67 109.03 2ett s ASP 70 Ca -0.01 -1.00 0.04 0.00 0.18 0.00 0.00 52.55 51.76 2ett s ASP 70 Cb 0.00 -0.09 -0.02 0.00 1.07 0.00 0.00 42.92 43.89 2ett s ASP 70 CO 0.03 -0.22 -0.12 0.72 1.18 0.00 0.00 175.17 176.76 2ett s PHE 71 N -3.02 1.01 0.48 4.23 -0.12 -1.26 -4.98 117.98 114.32 2ett s PHE 71 Ca 0.19 -0.34 -0.24 0.00 -0.05 0.00 0.00 56.93 56.49 2ett s PHE 71 Cb 0.00 -0.60 -0.07 0.00 -0.63 0.00 0.00 43.02 41.72 2ett s PHE 71 CO 0.04 0.01 1.30 -2.14 -0.05 0.00 0.00 175.22 174.38 2ett s PRO 72 N -1.08 3.58 0.00 1.99 0.02 -1.26 -5.04 135.00 133.22 2ett s PRO 72 Ca -0.01 2.12 0.00 0.00 0.02 0.00 0.00 61.00 63.14 2ett s PRO 72 Cb -0.07 -2.48 0.00 0.00 0.02 0.00 0.00 34.50 31.97 2ett s PRO 72 CO 0.01 -0.80 0.00 0.45 -0.33 0.00 0.00 177.00 176.33 2ett n SER 73 N -0.48 0.00 -0.00 2.53 2.88 -1.26 -5.01 113.62 112.28 2ett n SER 73 Ca 0.07 -0.79 0.06 0.00 -1.33 0.00 0.00 58.87 56.88 2ett n SER 73 Cb 0.45 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.83 2ett n SER 73 CO 0.00 0.00 0.00 2.29 -1.23 0.00 0.00 175.04 176.10 2ett n LYS 74 N -0.79 1.37 -2.79 -1.46 2.85 -1.26 -4.92 118.16 111.16 2ett n LYS 74 Ca 0.00 -0.07 -0.43 0.00 -1.05 0.00 0.00 58.31 56.76 2ett n LYS 74 Cb 0.00 -1.18 -0.04 0.00 -0.65 0.00 0.00 35.03 33.16 2ett n LYS 74 CO 0.00 0.00 0.00 0.50 -0.05 0.00 0.00 177.40 177.85 2ett s ARG 75 N -2.53 3.54 0.18 -1.58 3.00 -1.26 -4.88 118.95 115.42 2ett s ARG 75 Ca -0.01 0.18 0.11 0.00 -1.00 0.00 0.00 55.73 55.01 2ett s ARG 75 Cb 0.08 -3.93 -0.04 0.00 0.00 0.00 0.00 34.95 31.05 2ett s ARG 75 CO 0.47 -1.27 -0.23 -0.51 0.00 0.00 0.00 175.30 173.76 2ett s LEU 76 N 3.86 2.46 0.92 -0.88 1.43 -1.26 -5.12 118.68 120.09 2ett s LEU 76 Ca 0.38 -0.83 -0.10 0.00 -1.03 0.00 0.00 54.13 52.55 2ett s LEU 76 Cb -0.10 -1.22 0.15 0.00 0.03 0.00 0.00 46.19 45.06 2ett s LEU 76 CO 0.27 0.13 1.14 -2.84 0.23 0.00 0.00 176.35 175.28 2ett s PRO 77 N -2.59 0.95 0.50 1.29 0.02 -1.26 -4.91 135.00 129.00 2ett s PRO 77 Ca 0.20 1.53 0.23 0.00 0.02 0.00 0.00 61.00 62.98 2ett s PRO 77 Cb -0.08 -1.72 1.32 0.00 0.02 0.00 0.00 34.50 34.04 2ett s PRO 77 CO 0.10 -2.67 2.06 -0.97 -0.33 0.00 0.00 177.00 175.18 2ett h ASN 78 N -1.90 0.00 0.00 2.53 -0.73 -1.98 -3.46 115.58 110.04 2ett h ASN 78 Ca -0.44 0.00 0.00 0.00 1.87 0.00 0.00 56.30 57.73 2ett h ASN 78 Cb 1.27 0.00 0.00 0.00 0.27 0.00 0.00 38.32 39.86 2ett h ASN 78 CO 0.42 0.13 0.00 0.79 -0.37 0.00 0.00 177.43 178.40 2ett n TRP 79 N -3.91 0.00 0.09 0.67 8.01 -1.26 -4.62 117.44 116.41 2ett n TRP 79 Ca -0.02 0.00 -0.09 0.00 -1.31 0.00 0.00 57.50 56.08 2ett n TRP 79 Cb 0.23 -0.30 -0.04 0.00 -2.01 0.00 0.00 31.31 29.18 2ett n TRP 79 CO 0.00 0.00 0.00 0.00 -1.01 0.00 0.00 177.69 176.68 2ett h ARG 80 N 0.66 0.15 -0.57 -0.99 3.08 -1.99 -3.23 114.38 111.49 2ett h ARG 80 Ca 0.00 -0.19 0.00 0.00 0.07 0.00 0.00 59.98 59.86 2ett h ARG 80 Cb 0.00 0.06 0.00 0.00 0.08 0.00 0.00 29.97 30.11 2ett h ARG 80 CO 0.00 0.98 0.00 0.25 -1.07 0.00 0.00 179.97 180.13 2ett n THR 81 N -3.58 0.76 -3.93 2.04 -2.24 -1.26 -4.94 114.28 101.13 2ett n THR 81 Ca -0.03 -0.80 -0.10 0.00 -2.27 0.00 0.00 64.05 60.85 2ett n THR 81 Cb 0.86 0.50 -0.10 0.00 -2.10 0.00 0.00 70.33 69.48 2ett n THR 81 CO 0.00 0.00 0.00 -0.60 -0.57 0.00 0.00 175.07 173.90 2ett s ARG 82 N -1.24 0.49 0.62 -0.78 6.06 -1.22 -5.03 118.95 117.85 2ett s ARG 82 Ca 0.41 -0.62 -0.08 0.00 -2.50 0.00 0.00 55.73 52.94 2ett s ARG 82 Cb 0.22 0.19 0.00 0.00 0.06 0.00 0.00 34.95 35.42 2ett s ARG 82 CO 0.29 -0.11 0.96 0.20 -2.50 0.00 0.00 175.30 174.14 2ett s GLY 83 N -1.76 1.61 0.15 8.12 0.00 -1.26 -4.69 107.32 109.49 2ett s GLY 83 Ca -0.10 -0.50 0.25 0.00 0.00 0.00 0.00 44.72 44.36 2ett s GLY 83 CO -0.02 -0.20 1.45 -2.00 0.00 0.00 0.00 173.10 172.33 2ett h LEU 84 N -0.30 0.00 -0.80 0.66 5.85 -2.02 -3.35 115.31 115.36 2ett h LEU 84 Ca -0.45 -0.15 0.14 0.00 0.84 0.00 0.00 57.88 58.26 2ett h LEU 84 Cb 1.24 0.00 -0.09 0.00 0.37 0.00 0.00 40.66 42.18 2ett h LEU 84 CO 0.62 0.07 0.38 -0.33 -0.34 0.00 0.00 178.44 178.84 2ett h GLU 85 N 0.00 0.54 -0.92 1.25 5.08 -2.00 0.19 114.58 118.73 2ett h GLU 85 Ca 0.00 -0.03 0.10 0.00 -1.00 0.00 0.00 59.36 58.43 2ett h GLU 85 Cb 0.75 -0.12 -0.08 0.00 0.50 0.00 0.00 28.75 29.80 2ett h GLU 85 CO 0.00 0.36 0.56 0.37 -1.00 0.00 0.00 179.01 179.29 2ett h GLN 86 N 0.56 0.88 0.24 2.33 4.15 -1.99 -0.43 115.11 120.84 2ett h GLN 86 Ca 0.43 -0.05 -0.01 0.00 0.77 0.00 0.00 58.65 59.79 2ett h GLN 86 Cb 0.61 -0.20 0.00 0.00 0.21 0.00 0.00 27.48 28.11 2ett h GLN 86 CO -0.37 0.58 -0.11 -0.09 -1.93 0.00 0.00 178.83 176.91 2ett h ARG 87 N 0.91 -0.31 -0.69 1.69 2.43 -1.21 -2.06 114.38 115.14 2ett h ARG 87 Ca 0.45 0.02 -0.04 0.00 -0.81 0.00 0.00 59.98 59.59 2ett h ARG 87 Cb 0.41 0.07 -0.03 0.00 -0.42 0.00 0.00 29.97 30.00 2ett h ARG 87 CO -0.25 0.02 0.26 0.07 -1.51 0.00 0.00 179.97 178.56 2ett h ARG 88 N -0.96 1.03 -0.10 0.20 -0.00 -1.43 -2.37 114.38 110.75 2ett h ARG 88 Ca -0.03 -0.18 -0.17 0.00 -0.00 0.00 0.00 59.98 59.59 2ett h ARG 88 Cb 0.47 -0.17 -0.01 0.00 -0.00 0.00 0.00 29.97 30.27 2ett h ARG 88 CO 0.05 0.85 -0.65 0.37 -0.00 0.00 0.00 179.97 180.60 2ett h GLN 89 N 1.01 0.40 0.11 0.08 4.15 -1.17 -1.99 115.11 117.68 2ett h GLN 89 Ca 0.23 -0.29 -0.01 0.00 0.77 0.00 0.00 58.65 59.35 2ett h GLN 89 Cb 0.22 0.05 0.00 0.00 0.21 0.00 0.00 27.48 27.96 2ett h GLN 89 CO -0.02 0.91 -0.05 0.78 -1.93 0.00 0.00 178.83 178.53 2ett h GLY 90 N 1.28 -0.15 0.99 2.39 0.00 -0.93 -0.65 103.07 105.99 2ett h GLY 90 Ca -0.01 0.05 -0.05 0.00 0.00 0.00 0.00 47.33 47.32 2ett h GLY 90 CO 0.11 -0.05 0.12 1.41 0.00 0.00 0.00 176.54 178.13 2ett h LEU 91 N -0.34 0.80 -0.48 3.11 -0.00 -1.48 -2.78 115.31 114.13 2ett h LEU 91 Ca -0.01 -0.24 0.04 0.00 -0.00 0.00 0.00 57.88 57.67 2ett h LEU 91 Cb 0.28 -0.21 -0.04 0.00 -0.00 0.00 0.00 40.66 40.69 2ett h LEU 91 CO 0.02 0.83 0.25 -0.08 -0.00 0.00 0.00 178.44 179.46 2ett h GLU 92 N 0.73 0.47 -0.28 1.13 4.81 -1.28 0.10 114.58 120.26 2ett h GLU 92 Ca 0.16 -0.03 0.02 0.00 -0.13 0.00 0.00 59.36 59.39 2ett h GLU 92 Cb 0.35 -0.11 -0.03 0.00 0.63 0.00 0.00 28.75 29.59 2ett h GLU 92 CO 0.00 0.31 0.13 0.00 -0.73 0.00 0.00 179.01 178.72 2ett h ALA 93 N 1.25 0.34 -0.02 2.92 0.00 -0.94 0.17 119.26 122.97 2ett h ALA 93 Ca 0.21 0.02 -0.23 0.00 0.00 0.00 0.00 54.91 54.90 2ett h ALA 93 Cb 0.10 -0.03 0.01 0.00 0.00 0.00 0.00 17.79 17.87 2ett h ALA 93 CO -0.14 -0.27 -0.93 1.88 0.00 0.00 0.00 179.25 179.79 2ett h TYR 94 N 0.27 0.74 -0.50 0.00 0.05 -1.21 -1.26 116.97 115.06 2ett h TYR 94 Ca 0.12 -0.39 -0.09 0.00 0.05 0.00 0.00 58.73 58.42 2ett h TYR 94 Cb 0.05 -0.09 -0.02 0.00 1.01 0.00 0.00 36.73 37.69 2ett h TYR 94 CO -0.11 1.21 -0.05 0.82 -1.05 0.00 0.00 178.16 178.98 2ett h ILE 95 N 0.30 1.27 -0.53 -2.88 2.04 -0.63 -2.02 117.51 115.07 2ett h ILE 95 Ca -0.08 -1.16 -0.03 0.00 1.00 0.00 0.00 64.86 64.58 2ett h ILE 95 Cb 1.56 1.01 -0.03 0.00 -0.74 0.00 0.00 36.82 38.63 2ett h ILE 95 CO 0.17 0.41 0.19 -0.61 0.00 0.00 0.00 178.15 178.30 2ett h GLN 96 N 0.78 0.77 0.68 2.37 5.75 -0.66 0.15 115.11 124.94 2ett h GLN 96 Ca 0.14 -0.12 -0.03 0.00 -0.15 0.00 0.00 58.65 58.48 2ett h GLN 96 Cb 0.59 -0.13 -0.00 0.00 1.07 0.00 0.00 27.48 29.01 2ett h GLN 96 CO 0.04 0.65 -0.38 0.78 -2.65 0.00 0.00 178.83 177.27 2ett h GLY 97 N 0.91 -1.05 1.26 2.39 0.00 -0.78 -0.05 103.07 105.75 2ett h GLY 97 Ca 0.18 0.42 -0.06 0.00 0.00 0.00 0.00 47.33 47.87 2ett h GLY 97 CO -0.01 -0.38 0.15 0.16 0.00 0.00 0.00 176.54 176.46 2ett h ILE 98 N -0.99 1.24 -0.57 2.60 3.07 -1.17 -2.13 117.51 119.57 2ett h ILE 98 Ca -0.09 -0.86 -0.11 0.00 1.55 0.00 0.00 64.86 65.35 2ett h ILE 98 Cb 0.78 0.62 -0.02 0.00 -0.27 0.00 0.00 36.82 37.93 2ett h ILE 98 CO 0.11 0.32 -0.08 0.25 -1.05 0.00 0.00 178.15 177.71 2ett h LEU 99 N 0.88 1.04 -1.24 0.16 7.12 -0.63 -2.61 115.31 120.04 2ett h LEU 99 Ca 0.19 -0.33 -0.08 0.00 0.13 0.00 0.00 57.88 57.79 2ett h LEU 99 Cb 0.31 -0.28 -0.01 0.00 -0.53 0.00 0.00 40.66 40.15 2ett h LEU 99 CO -0.00 1.13 -0.38 0.22 -0.13 0.00 0.00 178.44 179.28 2ett h TYR 100 N 0.94 0.01 0.90 1.25 3.20 -0.76 -3.25 116.97 119.26 2ett h TYR 100 Ca 0.15 -0.00 -0.04 0.00 3.14 0.00 0.00 58.73 61.98 2ett h TYR 100 Cb 0.64 -0.00 0.01 0.00 1.54 0.00 0.00 36.73 38.92 2ett h TYR 100 CO 0.04 0.38 -0.43 -0.07 -1.64 0.00 0.00 178.16 176.44 2ett h LEU 101 N 0.01 -1.03 0.00 2.82 3.38 -0.99 -3.46 115.31 116.04 2ett h LEU 101 Ca -0.00 0.04 0.00 0.00 0.09 0.00 0.00 57.88 58.00 2ett h LEU 101 Cb 0.67 0.27 0.00 0.00 0.09 0.00 0.00 40.66 41.69 2ett h LEU 101 CO 0.05 -0.71 0.00 -3.20 0.09 0.00 0.00 178.44 174.67 2ett n ASN 102 N -5.37 0.00 0.04 -0.43 2.85 -1.21 -4.97 115.26 106.17 2ett n ASN 102 Ca -0.15 -0.12 -0.12 0.00 -0.11 0.00 0.00 54.58 54.08 2ett n ASN 102 Cb 0.48 0.00 -0.05 0.00 1.24 0.00 0.00 39.78 41.45 2ett n ASN 102 CO 0.00 0.00 0.00 1.56 -2.11 0.00 0.00 177.26 176.71 2ett h GLN 103 N 0.00 -0.44 0.00 1.20 4.20 -1.62 -3.44 115.11 115.01 2ett h GLN 103 Ca 0.00 0.03 0.00 0.00 0.06 0.00 0.00 58.65 58.74 2ett h GLN 103 Cb 0.06 0.10 0.00 0.00 0.30 0.00 0.00 27.48 27.94 2ett h GLN 103 CO 0.00 -0.29 0.00 0.39 -0.67 0.00 0.00 178.83 178.26 2ett n GLU 104 N -5.42 0.00 -2.90 1.46 1.02 -1.23 -3.46 120.64 110.12 2ett n GLU 104 Ca -0.04 0.00 0.04 0.00 -0.02 0.00 0.00 57.16 57.13 2ett n GLU 104 Cb 0.33 0.00 0.00 0.00 -0.02 0.00 0.00 31.44 31.76 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 -0.07 0.45 2.62 0.11 -1.26 -4.96 120.40 117.28 2ett s VAL 105 Ca 0.00 0.00 -0.21 0.00 -2.93 0.00 0.00 61.98 58.84 2ett s VAL 105 Cb 0.00 -0.03 -0.10 0.00 -1.53 0.00 0.00 36.38 34.71 2ett s VAL 105 CO 0.00 0.00 0.97 -2.84 -3.33 0.00 0.00 175.10 169.90 2ett s PRO 106 N 2.44 4.12 0.55 1.54 0.02 -1.22 -4.96 135.00 137.49 2ett s PRO 106 Ca 0.22 1.17 0.26 0.00 0.02 0.00 0.00 61.00 62.68 2ett s PRO 106 Cb 0.02 -2.16 1.59 0.00 0.02 0.00 0.00 34.50 33.97 2ett s PRO 106 CO -0.19 -0.13 2.17 -0.22 -0.33 0.00 0.00 177.00 178.30 2ett h LYS 107 N 1.80 0.00 -0.11 5.54 3.11 -2.00 -0.63 116.57 124.28 2ett h LYS 107 Ca -0.49 0.00 -0.14 0.00 -2.81 0.00 0.00 60.65 57.21 2ett h LYS 107 Cb 1.19 0.00 -0.01 0.00 -1.00 0.00 0.00 32.23 32.41 2ett h LYS 107 CO 0.61 0.05 -0.56 1.49 -2.81 0.00 0.00 179.45 178.23 2ett h GLU 108 N 0.00 0.33 -0.30 1.90 4.57 -1.99 -2.38 114.58 116.72 2ett h GLU 108 Ca -0.00 -0.21 -0.05 0.00 -1.18 0.00 0.00 59.36 57.92 2ett h GLU 108 Cb 0.12 0.02 -0.02 0.00 -0.16 0.00 0.00 28.75 28.72 2ett h GLU 108 CO 0.01 0.80 -0.03 -0.07 -1.18 0.00 0.00 179.01 178.54 2ett h LEU 109 N 0.26 0.43 -1.03 1.64 -0.00 -1.50 0.11 115.31 115.22 2ett h LEU 109 Ca 0.00 -0.08 -0.02 0.00 -0.00 0.00 0.00 57.88 57.78 2ett h LEU 109 Cb 1.06 -0.11 -0.04 0.00 -0.00 0.00 0.00 40.66 41.57 2ett h LEU 109 CO 0.09 0.51 0.41 -0.07 -0.00 0.00 0.00 178.44 179.39 2ett h LEU 110 N 0.44 0.98 -0.44 1.67 4.07 -1.26 0.17 115.31 120.94 2ett h LEU 110 Ca 0.09 -0.09 -0.05 0.00 0.08 0.00 0.00 57.88 57.92 2ett h LEU 110 Cb 0.33 -0.25 -0.01 0.00 1.08 0.00 0.00 40.66 41.81 2ett h LEU 110 CO 0.01 0.80 -0.22 -0.33 -1.08 0.00 0.00 178.44 177.62 2ett h GLU 111 N 1.10 0.00 0.00 1.13 5.08 -0.66 0.19 114.58 121.42 2ett h GLU 111 Ca 0.28 0.00 -0.19 0.00 -1.00 0.00 0.00 59.36 58.45 2ett h GLU 111 Cb 0.05 0.00 -0.03 0.00 0.50 0.00 0.00 28.75 29.27 2ett h GLU 111 CO -0.04 0.22 -1.12 0.74 -1.00 0.00 0.00 179.01 177.81 2ett h PHE 112 N 0.00 0.00 -0.00 4.33 -1.00 -0.26 -3.38 116.94 116.63 2ett h PHE 112 Ca -0.00 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.78 2ett h PHE 112 Cb 1.01 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.57 2ett h PHE 112 CO 0.00 1.23 -0.06 1.28 -1.61 0.00 0.00 178.31 179.14 2ett n LEU 113 N -4.47 0.12 -2.86 1.54 4.77 0.54 -4.90 117.00 111.74 2ett n LEU 113 Ca -0.28 0.30 -0.09 0.00 -0.03 0.00 0.00 56.01 55.91 2ett n LEU 113 Cb 0.61 -0.36 0.04 0.00 -2.33 0.00 0.00 43.42 41.38 2ett n LEU 113 CO 0.17 0.03 0.08 -1.14 -1.33 0.00 0.00 177.39 175.20 2ett n ARG 114 N -1.34 -1.64 -3.87 3.23 0.63 -0.93 -4.98 116.66 107.76 2ett n ARG 114 Ca 0.10 0.82 -0.34 0.00 -0.92 0.00 0.00 57.85 57.51 2ett n ARG 114 Cb 0.30 -4.95 -0.05 0.00 0.45 0.00 0.00 32.46 28.21 2ett n ARG 114 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 2ett s LEU 115 N -4.63 4.38 0.71 6.15 1.43 0.62 -5.03 118.68 122.31 2ett s LEU 115 Ca 0.29 0.42 -0.10 0.00 -1.03 0.00 0.00 54.13 53.70 2ett s LEU 115 Cb -0.04 -2.51 0.03 0.00 0.03 0.00 0.00 46.19 43.70 2ett s LEU 115 CO 0.59 0.29 1.08 0.00 0.23 0.00 0.00 176.35 178.54 2ett s ARG 116 N -1.71 2.64 -0.79 1.70 1.70 -1.26 -4.71 118.95 116.52 2ett s ARG 116 Ca 0.25 0.27 -0.26 0.00 -0.47 0.00 0.00 55.73 55.52 2ett s ARG 116 Cb -0.13 -2.06 0.03 0.00 -0.57 0.00 0.00 34.95 32.23 2ett s ARG 116 CO 0.15 -1.11 1.37 -1.58 -1.08 0.00 0.00 175.30 173.05 2ett s HIS 117 N -3.34 2.27 0.82 5.89 5.65 -1.26 -4.98 115.29 120.34 2ett s HIS 117 Ca 0.58 -0.13 -0.12 0.00 0.25 0.00 0.00 55.06 55.65 2ett s HIS 117 Cb -0.11 -4.59 0.08 0.00 -1.18 0.00 0.00 32.58 26.78 2ett s HIS 117 CO 0.50 -2.06 1.10 -0.06 -0.65 0.00 0.00 174.74 173.57 2ett s PHE 118 N 5.95 2.76 -0.48 3.88 0.08 -1.26 -4.92 117.98 123.99 2ett s PHE 118 Ca 0.41 1.11 -0.27 0.00 0.12 0.00 0.00 56.93 58.30 2ett s PHE 118 Cb -0.07 -3.16 -0.04 0.00 -0.57 0.00 0.00 43.02 39.18 2ett s PHE 118 CO 0.10 -1.88 2.12 -2.14 -0.10 0.00 0.00 175.22 173.32 2ett s PRO 119 N -5.17 2.55 -0.37 0.24 0.02 -1.26 -4.93 135.00 126.08 2ett s PRO 119 Ca 0.61 1.20 -0.09 0.00 0.02 0.00 0.00 61.00 62.74 2ett s PRO 119 Cb -0.15 -4.44 0.04 0.00 0.02 0.00 0.00 34.50 29.97 2ett s PRO 119 CO 0.54 -2.79 0.18 0.95 -0.33 0.00 0.00 177.00 175.55 2ett s THR 120 N 10.04 4.17 -0.14 0.99 -4.23 -1.26 -4.74 115.64 120.47 2ett s THR 120 Ca 0.85 -1.10 -0.29 0.00 -1.18 0.00 0.00 61.69 59.97 2ett s THR 120 Cb -0.18 -3.39 -0.02 0.00 1.34 0.00 0.00 72.50 70.25 2ett s THR 120 CO 0.26 -0.27 1.36 -1.81 -0.54 0.00 0.00 174.62 173.62 2ett s ASP 121 N 1.61 6.87 -0.12 3.99 1.01 -1.26 -4.97 116.67 123.80 2ett s ASP 121 Ca 0.01 1.83 -0.29 0.00 0.71 0.00 0.00 52.55 54.80 2ett s ASP 121 Cb -0.20 -2.54 -0.05 0.00 1.01 0.00 0.00 42.92 41.15 2ett s ASP 121 CO 0.04 -0.81 1.66 -2.84 0.21 0.00 0.00 175.17 173.44 2ett s PRO 122 N 3.64 4.01 0.28 8.23 0.02 -1.26 -4.87 135.00 145.05 2ett s PRO 122 Ca 0.59 2.00 0.13 0.00 0.02 0.00 0.00 61.00 63.75 2ett s PRO 122 Cb -0.25 -4.02 0.31 0.00 0.02 0.00 0.00 34.50 30.57 2ett s PRO 122 CO 0.18 -1.05 1.56 0.87 -0.33 0.00 0.00 177.00 178.24 2ett h LYS 123 N 10.16 0.00 -4.17 5.54 1.57 -1.93 -3.36 116.57 124.37 2ett h LYS 123 Ca -0.37 0.00 -0.75 0.00 -1.87 0.00 0.00 60.65 57.66 2ett h LYS 123 Cb 1.17 0.00 -0.24 0.00 0.08 0.00 0.00 32.23 33.24 2ett h LYS 123 CO 0.97 0.59 -0.27 0.00 -0.57 0.00 0.00 179.45 180.17 2ett s ALA 124 N -3.34 3.60 -0.43 3.86 0.00 -1.26 -5.02 121.76 119.18 2ett s ALA 124 Ca 0.00 -2.41 -0.29 0.00 0.00 0.00 0.00 51.96 49.27 2ett s ALA 124 Cb 0.11 -3.18 0.01 0.00 0.00 0.00 0.00 23.12 20.06 2ett s ALA 124 CO 0.74 -1.92 1.47 -1.12 0.00 0.00 0.00 175.76 174.93 2ett s SER 125 N 3.23 6.23 -0.71 0.00 0.01 -1.26 -4.94 113.70 116.27 2ett s SER 125 Ca 0.03 0.81 -0.06 0.00 1.31 0.00 0.00 55.95 58.04 2ett s SER 125 Cb -0.28 -2.54 0.18 0.00 0.21 0.00 0.00 66.02 63.59 2ett s SER 125 CO 0.04 -1.53 0.57 0.21 0.41 0.00 0.00 173.24 172.94 2ett s ASN 126 N 4.37 5.76 -0.41 2.44 3.84 -1.26 -4.91 114.94 124.77 2ett s ASN 126 Ca 0.63 -2.86 0.03 0.00 0.21 0.00 0.00 52.86 50.87 2ett s ASN 126 Cb -0.14 -1.97 0.16 0.00 -0.55 0.00 0.00 41.25 38.74 2ett s ASN 126 CO 0.32 -0.42 0.31 0.26 -2.79 0.00 0.00 177.10 174.77 2ett s TRP 127 N -0.08 1.16 0.00 0.43 0.52 -1.26 -5.23 118.94 114.48 2ett s TRP 127 Ca 0.18 -2.18 0.00 0.00 0.02 0.00 0.00 56.10 54.12 2ett s TRP 127 Cb -0.16 -1.06 0.00 0.00 -1.15 0.00 0.00 33.47 31.10 2ett s TRP 127 CO -0.05 -0.81 0.00 0.41 0.02 0.00 0.00 176.95 176.51