#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2ett n HIS 2 N 0.00 -2.60 -3.16 1.61 -0.00 -1.26 -5.09 115.22 104.72 2ett n HIS 2 Ca 0.00 1.44 0.03 0.00 -0.00 0.00 0.00 57.72 59.19 2ett n HIS 2 Cb 0.00 -2.95 -0.00 0.00 -0.00 0.00 0.00 29.99 27.04 2ett n HIS 2 CO 0.00 0.00 0.00 -3.38 -0.00 0.00 0.00 176.34 172.96 2ett s HIS 3 N -0.52 -1.84 -0.96 1.57 0.00 -1.26 -5.09 115.29 107.18 2ett s HIS 3 Ca -0.13 0.90 -0.11 0.00 -3.00 0.00 0.00 55.06 52.71 2ett s HIS 3 Cb 0.01 0.32 0.25 0.00 -4.00 0.00 0.00 32.58 29.16 2ett s HIS 3 CO 0.47 -1.11 0.93 -1.58 -1.00 0.00 0.00 174.74 172.45 2ett s HIS 4 N 2.60 4.01 -0.01 0.38 5.65 -1.26 -4.36 115.29 122.29 2ett s HIS 4 Ca 0.11 -2.37 0.01 0.00 0.25 0.00 0.00 55.06 53.06 2ett s HIS 4 Cb -0.09 -3.80 0.02 0.00 -1.18 0.00 0.00 32.58 27.53 2ett s HIS 4 CO -0.22 -0.96 0.96 -2.39 -0.65 0.00 0.00 174.74 171.48 2ett n HIS 5 N 3.30 -0.08 -1.94 3.88 -0.00 -1.26 -5.11 115.22 114.01 2ett n HIS 5 Ca 0.19 -0.52 -0.42 0.00 -0.00 0.00 0.00 57.72 56.97 2ett n HIS 5 Cb 0.43 0.53 -0.03 0.00 -0.00 0.00 0.00 29.99 30.92 2ett n HIS 5 CO 0.00 0.00 0.00 -1.58 -0.00 0.00 0.00 176.34 174.76 2ett s HIS 6 N 0.01 1.70 -0.26 -1.40 5.65 -1.26 -4.92 115.29 114.80 2ett s HIS 6 Ca 0.00 0.67 -0.01 0.00 0.25 0.00 0.00 55.06 55.97 2ett s HIS 6 Cb 0.02 -4.08 0.14 0.00 -1.18 0.00 0.00 32.58 27.48 2ett s HIS 6 CO -0.01 -2.99 0.39 -3.38 -0.65 0.00 0.00 174.74 168.10 2ett s HIS 7 N 7.45 -0.88 -0.01 3.88 -0.00 -1.26 -5.08 115.29 119.39 2ett s HIS 7 Ca 0.81 0.62 -0.02 0.00 -0.00 0.00 0.00 55.06 56.47 2ett s HIS 7 Cb -0.22 -0.06 -0.01 0.00 -0.00 0.00 0.00 32.58 32.29 2ett s HIS 7 CO 0.32 -0.82 0.32 1.37 -0.00 0.00 0.00 174.74 175.93 2ett h LEU 8 N 8.18 -0.06 -8.72 5.38 -0.00 -1.91 -3.44 115.31 114.73 2ett h LEU 8 Ca -0.15 0.00 -0.67 0.00 -0.00 0.00 0.00 57.88 57.06 2ett h LEU 8 Cb 1.14 0.02 -0.19 0.00 -0.00 0.00 0.00 40.66 41.62 2ett h LEU 8 CO 0.27 0.02 -0.51 -0.70 -0.00 0.00 0.00 178.44 177.53 2ett s GLU 9 N -1.81 3.58 -0.12 0.17 2.12 -1.26 -5.00 118.70 116.37 2ett s GLU 9 Ca -0.01 -0.58 -0.02 0.00 0.36 0.00 0.00 54.97 54.72 2ett s GLU 9 Cb 0.00 -3.70 0.04 0.00 0.26 0.00 0.00 34.13 30.73 2ett s GLU 9 CO 0.03 -0.37 0.03 -0.51 -0.54 0.00 0.00 175.26 173.91 2ett s LEU 10 N 1.70 0.70 -0.15 2.70 1.43 -1.26 -0.50 118.68 123.31 2ett s LEU 10 Ca 0.06 -0.39 -0.02 0.00 -1.03 0.00 0.00 54.13 52.75 2ett s LEU 10 Cb -0.17 -0.43 0.05 0.00 0.03 0.00 0.00 46.19 45.66 2ett s LEU 10 CO 0.09 -0.26 -0.01 -1.61 0.23 0.00 0.00 176.35 174.80 2ett s GLU 11 N 1.98 0.93 -0.18 1.70 2.02 -0.77 -4.98 118.70 119.41 2ett s GLU 11 Ca 0.03 -0.33 0.01 0.00 0.02 0.00 0.00 54.97 54.70 2ett s GLU 11 Cb -0.14 -1.79 0.01 0.00 0.10 0.00 0.00 34.13 32.31 2ett s GLU 11 CO -0.06 -0.48 -0.18 0.08 0.02 0.00 0.00 175.26 174.63 2ett s VAL 12 N 1.80 2.23 -0.02 2.63 1.01 -1.26 0.18 120.40 126.97 2ett s VAL 12 Ca 0.01 -0.89 -0.25 0.00 0.00 0.00 0.00 61.98 60.85 2ett s VAL 12 Cb -0.15 -1.94 0.05 0.00 0.00 0.00 0.00 36.38 34.34 2ett s VAL 12 CO -0.07 0.53 0.55 -1.38 0.00 0.00 0.00 175.10 174.72 2ett s HIS 13 N 1.21 -0.48 -0.60 5.22 -3.43 0.30 -4.85 115.29 112.66 2ett s HIS 13 Ca 0.03 0.76 -0.14 0.00 -0.80 0.00 0.00 55.06 54.90 2ett s HIS 13 Cb -0.14 0.31 0.15 0.00 -1.43 0.00 0.00 32.58 31.47 2ett s HIS 13 CO -0.10 -0.56 0.54 0.42 -2.00 0.00 0.00 174.74 173.05 2ett s ILE 14 N -1.49 5.14 0.32 -5.38 1.01 -1.26 -0.37 121.20 119.16 2ett s ILE 14 Ca -0.11 -1.78 0.08 0.00 0.00 0.00 0.00 60.65 58.84 2ett s ILE 14 Cb -0.02 -4.28 0.06 0.00 0.01 0.00 0.00 42.46 38.24 2ett s ILE 14 CO 0.06 -0.89 1.75 -0.65 0.00 0.00 0.00 174.94 175.21 2ett h PRO 15 N 8.55 0.21 -2.88 2.79 0.11 -1.94 -3.46 132.00 135.37 2ett h PRO 15 Ca -0.19 -0.09 -0.01 0.00 0.11 0.00 0.00 66.00 65.82 2ett h PRO 15 Cb 1.08 -0.01 -0.13 0.00 0.11 0.00 0.00 31.00 32.06 2ett h PRO 15 CO 0.95 0.55 0.23 -1.12 -0.21 0.00 0.00 178.00 178.40 2ett s SER 16 N -6.88 -0.56 -0.09 -2.05 0.01 -1.26 -5.11 113.70 97.76 2ett s SER 16 Ca -0.04 0.04 0.00 0.00 1.31 0.00 0.00 55.95 57.26 2ett s SER 16 Cb 0.14 0.58 0.02 0.00 0.21 0.00 0.00 66.02 66.97 2ett s SER 16 CO 0.76 -0.92 -0.07 -0.69 0.41 0.00 0.00 173.24 172.73 2ett s VAL 17 N -3.55 0.90 0.11 3.43 1.01 -1.26 -2.17 120.40 118.87 2ett s VAL 17 Ca 0.01 -0.24 -0.08 0.00 0.00 0.00 0.00 61.98 61.66 2ett s VAL 17 Cb -0.01 -0.92 -0.00 0.00 0.00 0.00 0.00 36.38 35.44 2ett s VAL 17 CO -0.11 0.34 0.20 -0.83 0.00 0.00 0.00 175.10 174.70 2ett s GLY 18 N 1.50 0.21 -1.04 4.51 0.00 -0.15 -4.93 107.32 107.41 2ett s GLY 18 Ca 0.00 -0.71 -0.22 0.00 0.00 0.00 0.00 44.72 43.79 2ett s GLY 18 CO -0.05 -0.84 1.45 2.56 0.00 0.00 0.00 173.10 176.22 2ett s PRO 19 N -3.89 3.63 0.00 2.90 0.04 -1.26 -1.08 135.00 135.34 2ett s PRO 19 Ca 0.08 -1.27 0.00 0.00 0.04 0.00 0.00 61.00 59.85 2ett s PRO 19 Cb 0.05 -5.34 0.00 0.00 0.04 0.00 0.00 34.50 29.25 2ett s PRO 19 CO -0.08 -2.17 0.41 -0.85 0.04 0.00 0.00 177.00 174.34 2ett n GLU 20 N 8.61 0.31 -3.69 4.56 0.28 -1.25 -4.97 120.64 124.50 2ett n GLU 20 Ca 0.34 -0.48 -0.36 0.00 -0.16 0.00 0.00 57.16 56.50 2ett n GLU 20 Cb 0.50 -0.64 -0.07 0.00 1.43 0.00 0.00 31.44 32.67 2ett n GLU 20 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 177.13 176.97 2ett s ALA 21 N -0.15 3.72 0.70 -1.84 0.00 -1.09 -5.01 121.76 118.08 2ett s ALA 21 Ca 0.00 -0.55 -0.05 0.00 0.00 0.00 0.00 51.96 51.36 2ett s ALA 21 Cb 0.00 -2.20 0.08 0.00 0.00 0.00 0.00 23.12 20.99 2ett s ALA 21 CO 0.00 0.31 0.99 -1.83 0.00 0.00 0.00 175.76 175.23 2ett s GLU 22 N -0.17 2.03 -0.59 0.00 -1.05 -1.26 -4.49 118.70 113.17 2ett s GLU 22 Ca 0.14 -0.52 -0.19 0.00 -0.15 0.00 0.00 54.97 54.26 2ett s GLU 22 Cb -0.13 -2.23 0.10 0.00 -0.44 0.00 0.00 34.13 31.44 2ett s GLU 22 CO 0.03 -1.28 0.71 0.20 0.95 0.00 0.00 175.26 175.87 2ett s GLY 23 N -4.57 1.76 -0.04 -3.83 0.00 -1.26 -4.77 107.32 94.60 2ett s GLY 23 Ca 0.62 -2.22 -0.16 0.00 0.00 0.00 0.00 44.72 42.96 2ett s GLY 23 CO 0.44 1.59 0.65 -0.56 0.00 0.00 0.00 173.10 175.22 2ett h PRO 24 N 9.20 -0.41 -4.68 2.90 0.13 -1.95 -3.48 132.00 133.71 2ett h PRO 24 Ca -0.29 0.03 -0.33 0.00 -0.87 0.00 0.00 66.00 64.53 2ett h PRO 24 Cb 1.09 0.09 -0.14 0.00 0.13 0.00 0.00 31.00 32.17 2ett h PRO 24 CO 1.10 -0.18 -0.54 1.03 -0.23 0.00 0.00 178.00 179.19 2ett s ARG 25 N -3.24 1.46 -0.79 0.86 0.52 -1.26 -5.07 118.95 111.44 2ett s ARG 25 Ca -0.09 -1.79 -0.26 0.00 -0.52 0.00 0.00 55.73 53.07 2ett s ARG 25 Cb 0.01 0.30 0.03 0.00 0.52 0.00 0.00 34.95 35.82 2ett s ARG 25 CO 0.29 -0.52 1.30 -0.65 0.02 0.00 0.00 175.30 175.74 2ett s GLN 26 N -3.82 3.26 0.04 3.54 -0.21 -1.26 -4.97 119.66 116.23 2ett s GLN 26 Ca 0.39 -0.40 -0.20 0.00 0.02 0.00 0.00 55.36 55.17 2ett s GLN 26 Cb 0.05 -4.38 -0.06 0.00 1.00 0.00 0.00 33.01 29.62 2ett s GLN 26 CO 0.19 -2.15 0.58 -1.12 -2.12 0.00 0.00 175.29 170.66 2ett s SER 27 N 3.94 7.02 0.51 5.90 0.01 -1.26 -4.97 113.70 124.85 2ett s SER 27 Ca 0.37 1.21 0.30 0.00 1.31 0.00 0.00 55.95 59.14 2ett s SER 27 Cb -0.07 -2.36 1.42 0.00 0.21 0.00 0.00 66.02 65.22 2ett s SER 27 CO 0.11 0.20 1.84 -0.65 0.41 0.00 0.00 173.24 175.14 2ett h PRO 28 N 5.04 0.09 0.00 12.44 0.11 -2.01 0.02 132.00 147.69 2ett h PRO 28 Ca -0.48 -0.01 -0.14 0.00 0.11 0.00 0.00 66.00 65.49 2ett h PRO 28 Cb 1.21 -0.02 -0.02 0.00 0.11 0.00 0.00 31.00 32.27 2ett h PRO 28 CO 0.66 0.06 -1.46 0.39 -0.21 0.00 0.00 178.00 177.44 2ett n GLU 29 N -4.31 0.63 -3.09 1.05 -0.58 -1.26 -5.04 120.64 108.03 2ett n GLU 29 Ca 0.22 0.15 -0.06 0.00 -0.42 0.00 0.00 57.16 57.05 2ett n GLU 29 Cb 1.04 -1.77 0.01 0.00 -0.57 0.00 0.00 31.44 30.15 2ett n GLU 29 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 2ett n LYS 30 N -2.78 -1.47 -3.49 3.49 5.02 -0.01 -4.95 118.16 113.96 2ett n LYS 30 Ca -0.09 1.47 -0.42 0.00 -2.02 0.00 0.00 58.31 57.25 2ett n LYS 30 Cb 0.78 -2.57 -0.07 0.00 -0.02 0.00 0.00 35.03 33.15 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 -1.33 5.85 0.00 4.39 0.01 -1.26 -4.83 113.70 116.52 2ett s SER 31 Ca 0.07 -1.95 0.26 0.00 1.31 0.00 0.00 55.95 55.64 2ett s SER 31 Cb -0.01 -2.06 0.62 0.00 0.21 0.00 0.00 66.02 64.78 2ett s SER 31 CO 0.38 -0.72 1.50 1.57 0.41 0.00 0.00 173.24 176.38 2ett n HIS 32 N 4.90 0.00 -4.78 2.43 -0.00 -1.26 -4.78 115.22 111.72 2ett n HIS 32 Ca -0.08 0.00 -0.25 0.00 -0.00 0.00 0.00 57.72 57.39 2ett n HIS 32 Cb 0.41 -0.01 -0.16 0.00 -0.00 0.00 0.00 29.99 30.23 2ett n HIS 32 CO 0.00 0.00 0.00 1.41 -0.00 0.00 0.00 176.34 177.75 2ett s MET 33 N -2.08 1.52 0.05 1.57 1.75 -1.26 -2.69 119.30 118.17 2ett s MET 33 Ca 0.32 -0.58 0.06 0.00 -1.25 0.00 0.00 55.69 54.23 2ett s MET 33 Cb 0.20 -1.39 -0.02 0.00 2.84 0.00 0.00 34.83 36.46 2ett s MET 33 CO 0.35 0.29 -0.16 0.54 -0.65 0.00 0.00 175.02 175.39 2ett s VAL 34 N -0.15 1.32 -0.15 10.11 0.11 -0.24 -4.87 120.40 126.52 2ett s VAL 34 Ca 0.01 -1.14 -0.08 0.00 -2.93 0.00 0.00 61.98 57.84 2ett s VAL 34 Cb -0.09 -1.19 -0.04 0.00 -1.53 0.00 0.00 36.38 33.53 2ett s VAL 34 CO 0.01 0.02 0.11 0.72 -3.33 0.00 0.00 175.10 172.63 2ett s PHE 35 N -0.92 3.44 -0.42 1.54 -0.71 -0.99 -0.98 117.98 118.94 2ett s PHE 35 Ca 0.03 0.36 -0.12 0.00 -1.04 0.00 0.00 56.93 56.16 2ett s PHE 35 Cb -0.09 -2.02 0.06 0.00 -1.21 0.00 0.00 43.02 39.77 2ett s PHE 35 CO 0.02 0.48 0.29 1.03 -1.34 0.00 0.00 175.22 175.69 2ett s ARG 36 N -0.35 2.78 -0.34 1.99 0.52 -0.92 -0.49 118.95 122.14 2ett s ARG 36 Ca 0.11 -1.32 -0.23 0.00 -0.52 0.00 0.00 55.73 53.77 2ett s ARG 36 Cb -0.12 -3.88 0.01 0.00 0.52 0.00 0.00 34.95 31.48 2ett s ARG 36 CO 0.01 -0.90 0.79 0.14 0.02 0.00 0.00 175.30 175.36 2ett s VAL 37 N 1.53 4.76 -0.38 3.52 -7.23 0.86 -3.76 120.40 119.70 2ett s VAL 37 Ca 0.03 1.02 -0.12 0.00 -1.81 0.00 0.00 61.98 61.11 2ett s VAL 37 Cb -0.22 -4.18 0.03 0.00 0.56 0.00 0.00 36.38 32.56 2ett s VAL 37 CO 0.05 -0.35 0.23 -0.70 -0.31 0.00 0.00 175.10 174.01 2ett s GLU 38 N 3.04 2.83 -0.41 4.82 2.12 0.50 0.33 118.70 131.94 2ett s GLU 38 Ca 0.32 -1.09 -0.10 0.00 0.36 0.00 0.00 54.97 54.46 2ett s GLU 38 Cb -0.14 -3.78 0.06 0.00 0.26 0.00 0.00 34.13 30.54 2ett s GLU 38 CO 0.15 -0.72 0.24 0.08 -0.54 0.00 0.00 175.26 174.47 2ett s VAL 39 N 1.57 4.33 -0.16 3.70 1.01 0.20 -0.54 120.40 130.52 2ett s VAL 39 Ca 0.02 -1.24 -0.14 0.00 0.00 0.00 0.00 61.98 60.62 2ett s VAL 39 Cb -0.19 -3.58 -0.05 0.00 0.00 0.00 0.00 36.38 32.56 2ett s VAL 39 CO 0.07 -0.43 0.31 -0.22 0.00 0.00 0.00 175.10 174.84 2ett s LEU 40 N 1.47 4.25 -0.05 3.92 0.20 0.13 -0.95 118.68 127.64 2ett s LEU 40 Ca 0.02 0.54 -0.02 0.00 0.69 0.00 0.00 54.13 55.36 2ett s LEU 40 Cb -0.22 -2.41 0.03 0.00 -0.43 0.00 0.00 46.19 43.17 2ett s LEU 40 CO 0.03 0.09 0.08 0.00 -0.29 0.00 0.00 176.35 176.26 2ett n SER 42 N 5.07 0.00 0.00 0.00 2.88 0.35 -3.02 113.62 118.90 2ett n SER 42 Ca -0.09 0.00 0.00 0.00 -1.33 0.00 0.00 58.87 57.45 2ett n SER 42 Cb 0.50 0.00 0.00 0.00 -0.75 0.00 0.00 64.21 63.96 2ett n SER 42 CO 0.00 0.00 0.00 0.61 -1.23 0.00 0.00 175.04 174.42 2ett n GLY 43 N 0.00 0.02 3.82 0.46 0.00 -1.26 -4.35 105.19 103.87 2ett n GLY 43 Ca 0.00 -0.05 -0.34 0.00 0.00 0.00 0.00 46.02 45.62 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 -1.27 4.24 0.19 1.61 0.52 -1.17 -5.05 118.95 118.03 2ett s ARG 44 Ca 0.00 0.98 0.10 0.00 -0.52 0.00 0.00 55.73 56.29 2ett s ARG 44 Cb 0.00 -2.50 -0.04 0.00 0.52 0.00 0.00 34.95 32.92 2ett s ARG 44 CO 0.00 0.16 -0.20 -0.98 0.02 0.00 0.00 175.30 174.30 2ett s ARG 45 N -2.68 1.42 -0.20 3.54 1.70 -1.26 -1.00 118.95 120.47 2ett s ARG 45 Ca 0.54 -1.51 0.01 0.00 -0.47 0.00 0.00 55.73 54.30 2ett s ARG 45 Cb -0.13 -1.57 0.04 0.00 -0.57 0.00 0.00 34.95 32.72 2ett s ARG 45 CO 0.18 0.32 -0.12 -1.01 -1.08 0.00 0.00 175.30 173.59 2ett s HIS 46 N -2.02 2.62 -0.78 5.89 3.76 -0.12 -3.18 115.29 121.45 2ett s HIS 46 Ca 0.20 -1.71 -0.21 0.00 -0.15 0.00 0.00 55.06 53.19 2ett s HIS 46 Cb -0.06 -1.74 0.10 0.00 1.11 0.00 0.00 32.58 31.99 2ett s HIS 46 CO 0.09 -0.78 1.03 0.99 -0.85 0.00 0.00 174.74 175.23 2ett s THR 47 N 1.33 4.52 -0.51 1.30 2.01 -1.26 -0.63 115.64 122.40 2ett s THR 47 Ca -0.01 -0.95 -0.16 0.00 0.31 0.00 0.00 61.69 60.88 2ett s THR 47 Cb -0.16 -4.73 0.09 0.00 0.01 0.00 0.00 72.50 67.71 2ett s THR 47 CO -0.09 -1.48 0.49 -0.69 -0.69 0.00 0.00 174.62 172.16 2ett s VAL 48 N 3.40 5.14 -0.42 3.82 1.01 0.15 -4.86 120.40 128.65 2ett s VAL 48 Ca 0.27 -1.10 -0.29 0.00 0.00 0.00 0.00 61.98 60.86 2ett s VAL 48 Cb -0.12 -4.24 0.01 0.00 0.00 0.00 0.00 36.38 32.03 2ett s VAL 48 CO 0.01 -0.74 1.47 -2.84 0.00 0.00 0.00 175.10 172.99 2ett s PRO 49 N 1.87 3.51 0.01 2.72 0.02 -1.26 -0.10 135.00 141.77 2ett s PRO 49 Ca 0.06 0.96 0.04 0.00 0.02 0.00 0.00 61.00 62.07 2ett s PRO 49 Cb -0.25 -4.06 -0.01 0.00 0.02 0.00 0.00 34.50 30.19 2ett s PRO 49 CO 0.06 -1.65 -0.11 1.03 -0.33 0.00 0.00 177.00 176.00 2ett s ARG 50 N 5.11 0.83 0.41 5.54 0.52 0.36 -4.94 118.95 126.77 2ett s ARG 50 Ca 0.63 -0.54 0.03 0.00 -0.52 0.00 0.00 55.73 55.32 2ett s ARG 50 Cb -0.14 -0.80 -0.01 0.00 0.52 0.00 0.00 34.95 34.52 2ett s ARG 50 CO 0.32 0.21 0.60 -0.98 0.02 0.00 0.00 175.30 175.47 2ett s ARG 51 N -0.69 3.08 0.32 3.54 1.70 -1.26 -2.35 118.95 123.29 2ett s ARG 51 Ca 0.02 -0.68 0.05 0.00 -0.47 0.00 0.00 55.73 54.65 2ett s ARG 51 Cb -0.06 -2.65 0.68 0.00 -0.57 0.00 0.00 34.95 32.35 2ett s ARG 51 CO 0.00 -0.15 1.86 1.88 -1.08 0.00 0.00 175.30 177.82 2ett h TYR 52 N 0.58 0.97 -0.25 5.89 -1.99 -1.94 0.62 116.97 120.84 2ett h TYR 52 Ca -0.46 0.03 -0.09 0.00 2.00 0.00 0.00 58.73 60.20 2ett h TYR 52 Cb 1.25 -0.31 -0.01 0.00 2.00 0.00 0.00 36.73 39.66 2ett h TYR 52 CO 0.44 0.39 -0.24 1.03 -0.00 0.00 0.00 178.16 179.78 2ett h SER 53 N 0.85 0.47 -0.15 3.88 0.87 -1.98 0.52 113.55 118.00 2ett h SER 53 Ca 0.46 -0.16 -0.15 0.00 -1.23 0.00 0.00 61.79 60.71 2ett h SER 53 Cb 0.56 -0.13 0.00 0.00 -0.44 0.00 0.00 62.40 62.40 2ett h SER 53 CO -0.22 0.71 -0.48 -0.33 -0.53 0.00 0.00 176.83 175.98 2ett h GLU 54 N 0.42 0.59 -0.86 2.24 4.39 -1.49 -2.61 114.58 117.26 2ett h GLU 54 Ca 0.06 -0.44 0.06 0.00 0.34 0.00 0.00 59.36 59.39 2ett h GLU 54 Cb 0.65 0.08 -0.06 0.00 -0.10 0.00 0.00 28.75 29.32 2ett h GLU 54 CO 0.05 1.06 0.54 0.35 -1.16 0.00 0.00 179.01 179.84 2ett h PHE 55 N 0.24 0.99 0.20 4.33 3.57 -0.72 0.15 116.94 125.71 2ett h PHE 55 Ca -0.02 0.03 0.01 0.00 3.53 0.00 0.00 57.97 61.52 2ett h PHE 55 Cb 1.11 -0.32 -0.02 0.00 2.79 0.00 0.00 35.95 39.50 2ett h PHE 55 CO 0.10 0.51 -0.24 0.45 -2.23 0.00 0.00 178.31 176.90 2ett h HIS 56 N 0.98 -0.63 -0.45 0.41 3.86 -0.77 0.32 115.15 118.88 2ett h HIS 56 Ca 0.37 0.01 -0.02 0.00 -1.16 0.00 0.00 60.37 59.57 2ett h HIS 56 Cb 0.16 0.25 -0.02 0.00 1.06 0.00 0.00 27.41 28.86 2ett h HIS 56 CO -0.03 -0.34 0.18 0.00 0.86 0.00 0.00 177.93 178.60 2ett h ALA 57 N 0.22 0.58 -0.09 2.45 0.00 -1.20 0.20 119.26 121.41 2ett h ALA 57 Ca 0.01 -0.14 0.02 0.00 0.00 0.00 0.00 54.91 54.79 2ett h ALA 57 Cb 0.47 -0.18 -0.02 0.00 0.00 0.00 0.00 17.79 18.06 2ett h ALA 57 CO -0.08 0.18 -0.02 1.25 0.00 0.00 0.00 179.25 180.58 2ett h LEU 58 N 0.58 -0.08 -0.24 0.00 5.85 -0.53 -1.74 115.31 119.15 2ett h LEU 58 Ca 0.15 0.03 -0.05 0.00 0.84 0.00 0.00 57.88 58.84 2ett h LEU 58 Cb 0.18 0.05 -0.01 0.00 0.37 0.00 0.00 40.66 41.26 2ett h LEU 58 CO -0.01 -0.03 -0.05 -0.74 -0.34 0.00 0.00 178.44 177.26 2ett h HIS 59 N 0.00 0.52 -0.47 1.25 2.76 -0.17 -2.50 115.15 116.54 2ett h HIS 59 Ca 0.04 -0.11 -0.08 0.00 -2.20 0.00 0.00 60.37 58.02 2ett h HIS 59 Cb 0.07 -0.13 -0.02 0.00 1.55 0.00 0.00 27.41 28.88 2ett h HIS 59 CO -0.14 0.68 -0.05 1.57 -1.30 0.00 0.00 177.93 178.69 2ett h LYS 60 N 0.20 0.81 -0.37 5.26 2.10 -0.88 0.17 116.57 123.86 2ett h LYS 60 Ca 0.06 -0.24 -0.13 0.00 -2.00 0.00 0.00 60.65 58.34 2ett h LYS 60 Cb 0.51 -0.08 -0.01 0.00 -0.90 0.00 0.00 32.23 31.75 2ett h LYS 60 CO 0.02 0.85 -0.28 -0.09 -2.00 0.00 0.00 179.45 177.94 2ett h ARG 61 N 0.74 0.78 0.00 0.07 2.43 -1.24 -2.77 114.38 114.40 2ett h ARG 61 Ca 0.13 -0.35 -0.21 0.00 -0.81 0.00 0.00 59.98 58.75 2ett h ARG 61 Cb 0.52 -0.02 -0.03 0.00 -0.42 0.00 0.00 29.97 30.02 2ett h ARG 61 CO 0.03 0.97 -1.16 -0.84 -1.51 0.00 0.00 179.97 177.46 2ett h ILE 62 N 0.67 1.18 0.00 1.20 3.07 -1.24 -3.30 117.51 119.09 2ett h ILE 62 Ca 0.08 -2.84 -0.07 0.00 1.55 0.00 0.00 64.86 63.58 2ett h ILE 62 Cb 0.81 2.55 -0.01 0.00 -0.27 0.00 0.00 36.82 39.91 2ett h ILE 62 CO 0.07 0.67 -0.31 0.07 -1.05 0.00 0.00 178.15 177.60 2ett h LYS 63 N 0.00 0.00 -0.23 0.16 5.09 -0.60 0.56 116.57 121.56 2ett h LYS 63 Ca -0.10 0.00 -0.08 0.00 0.09 0.00 0.00 60.65 60.56 2ett h LYS 63 Cb 1.75 0.00 -0.01 0.00 0.10 0.00 0.00 32.23 34.06 2ett h LYS 63 CO 0.09 0.31 -0.19 -0.22 -2.09 0.00 0.00 179.45 177.36 2ett h LYS 64 N 0.00 0.39 0.00 0.07 3.64 -1.57 -3.38 116.57 115.72 2ett h LYS 64 Ca -0.00 -0.12 -0.31 0.00 -1.27 0.00 0.00 60.65 58.94 2ett h LYS 64 Cb 0.65 -0.04 -0.05 0.00 -0.41 0.00 0.00 32.23 32.39 2ett h LYS 64 CO 0.04 0.57 -2.01 1.28 -2.27 0.00 0.00 179.45 177.06 2ett n LEU 65 N -4.18 1.95 0.00 5.20 7.99 -0.57 -5.08 117.00 122.32 2ett n LEU 65 Ca -0.00 0.35 -0.23 0.00 -0.01 0.00 0.00 56.01 56.11 2ett n LEU 65 Cb 0.35 -0.80 -0.05 0.00 -0.11 0.00 0.00 43.42 42.81 2ett n LEU 65 CO 0.40 0.30 -0.16 0.00 -1.51 0.00 0.00 177.39 176.42 2ett n TYR 66 N -4.33 0.76 -1.91 -1.77 4.11 0.19 -5.05 117.16 109.16 2ett n TYR 66 Ca -0.41 -1.78 -0.41 0.00 -0.00 0.00 0.00 57.90 55.30 2ett n TYR 66 Cb 0.76 -0.24 -0.03 0.00 -0.00 0.00 0.00 39.34 39.83 2ett n TYR 66 CO 0.00 0.00 0.00 0.21 -0.00 0.00 0.00 176.86 177.07 2ett s LYS 67 N -3.32 2.93 -0.03 -3.48 2.47 -1.26 -4.43 119.74 112.61 2ett s LYS 67 Ca 0.01 1.25 -0.01 0.00 -1.56 0.00 0.00 55.97 55.66 2ett s LYS 67 Cb -0.00 -4.33 0.02 0.00 -1.46 0.00 0.00 37.83 32.07 2ett s LYS 67 CO 0.01 -2.34 0.05 0.08 0.16 0.00 0.00 175.35 173.31 2ett s VAL 68 N 8.45 -0.04 0.00 4.02 1.01 -1.26 -4.65 120.40 127.92 2ett s VAL 68 Ca 0.81 0.15 0.00 0.00 0.00 0.00 0.00 61.98 62.94 2ett s VAL 68 Cb -0.20 -0.11 0.00 0.00 0.00 0.00 0.00 36.38 36.07 2ett s VAL 68 CO 0.29 0.06 0.00 -0.81 0.00 0.00 0.00 175.10 174.64 2ett n PRO 69 N 3.88 1.17 -1.65 2.72 -0.04 -1.26 -4.94 135.00 134.87 2ett n PRO 69 Ca -0.23 0.00 -0.30 0.00 -0.04 0.00 0.00 63.50 62.93 2ett n PRO 69 Cb 0.53 0.00 0.08 0.00 -0.04 0.00 0.00 33.50 34.07 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 -1.08 4.81 0.02 3.54 2.15 -1.26 -5.04 116.67 119.81 2ett s ASP 70 Ca 0.00 1.26 0.04 0.00 0.43 0.00 0.00 52.55 54.28 2ett s ASP 70 Cb 0.00 -2.02 -0.01 0.00 -0.30 0.00 0.00 42.92 40.58 2ett s ASP 70 CO 0.00 -1.76 -0.12 0.72 -0.17 0.00 0.00 175.17 173.84 2ett s PHE 71 N -3.21 1.02 0.20 -5.34 -0.71 -1.26 -4.95 117.98 103.73 2ett s PHE 71 Ca 0.60 -0.27 -0.30 0.00 -1.04 0.00 0.00 56.93 55.91 2ett s PHE 71 Cb -0.13 -0.63 -0.09 0.00 -1.21 0.00 0.00 43.02 40.95 2ett s PHE 71 CO 0.53 -0.00 1.41 -2.14 -1.34 0.00 0.00 175.22 173.68 2ett s PRO 72 N -0.71 4.31 0.00 1.99 0.02 -1.26 -5.03 135.00 134.31 2ett s PRO 72 Ca 0.02 2.19 0.00 0.00 0.02 0.00 0.00 61.00 63.23 2ett s PRO 72 Cb -0.06 -3.17 0.00 0.00 0.02 0.00 0.00 34.50 31.29 2ett s PRO 72 CO 0.00 -0.40 0.00 0.45 -0.33 0.00 0.00 177.00 176.72 2ett n SER 73 N 2.97 0.00 0.18 2.53 2.88 -1.26 -4.94 113.62 115.98 2ett n SER 73 Ca 0.08 0.00 0.03 0.00 -1.33 0.00 0.00 58.87 57.65 2ett n SER 73 Cb 0.41 0.00 0.35 0.00 -0.75 0.00 0.00 64.21 64.23 2ett n SER 73 CO 0.00 0.00 0.00 0.07 -1.23 0.00 0.00 175.04 173.88 2ett h LYS 74 N 0.00 0.00 -6.64 -1.46 2.10 -2.01 -3.38 116.57 105.17 2ett h LYS 74 Ca 0.00 0.00 -0.56 0.00 -2.00 0.00 0.00 60.65 58.09 2ett h LYS 74 Cb 0.00 0.00 -0.07 0.00 -0.90 0.00 0.00 32.23 31.26 2ett h LYS 74 CO 0.00 0.39 0.92 0.50 -2.00 0.00 0.00 179.45 179.26 2ett s ARG 75 N -4.05 3.66 0.25 0.07 3.52 -1.26 -5.01 118.95 116.13 2ett s ARG 75 Ca -0.02 0.45 0.07 0.00 -0.13 0.00 0.00 55.73 56.11 2ett s ARG 75 Cb 0.14 -3.94 -0.04 0.00 -1.56 0.00 0.00 34.95 29.55 2ett s ARG 75 CO 0.72 -1.45 0.15 -0.51 -0.81 0.00 0.00 175.30 173.40 2ett s LEU 76 N 4.54 3.69 0.98 -0.88 1.43 -1.26 -5.02 118.68 122.16 2ett s LEU 76 Ca 0.46 -0.32 -0.11 0.00 -1.03 0.00 0.00 54.13 53.13 2ett s LEU 76 Cb -0.07 -2.23 0.17 0.00 0.03 0.00 0.00 46.19 44.09 2ett s LEU 76 CO 0.30 -0.02 1.04 -2.65 0.23 0.00 0.00 176.35 175.25 2ett n PRO 77 N -1.04 -0.93 0.00 1.29 -0.02 -1.26 -4.85 135.00 128.19 2ett n PRO 77 Ca -0.08 -0.22 0.00 0.00 -2.02 0.00 0.00 63.50 61.19 2ett n PRO 77 Cb 0.58 -2.28 0.00 0.00 -0.02 0.00 0.00 33.50 31.78 2ett n PRO 77 CO 0.00 0.00 0.00 0.09 1.98 0.00 0.00 175.50 177.57 2ett n ASN 78 N -4.14 0.57 0.22 2.55 3.02 -1.26 -4.11 115.26 112.10 2ett n ASN 78 Ca 0.09 -1.09 0.14 0.00 -0.03 0.00 0.00 54.58 53.69 2ett n ASN 78 Cb 0.53 -0.27 0.74 0.00 -0.61 0.00 0.00 39.78 40.17 2ett n ASN 78 CO 0.00 0.00 0.00 4.11 -2.62 0.00 0.00 177.26 178.75 2ett h TRP 79 N 0.46 0.00 -0.02 3.10 5.08 -1.90 -2.67 115.95 120.01 2ett h TRP 79 Ca 0.00 0.00 0.01 0.00 1.08 0.00 0.00 58.89 59.98 2ett h TRP 79 Cb 0.28 0.00 -0.00 0.00 -3.00 0.00 0.00 29.16 26.44 2ett h TRP 79 CO 0.00 0.00 0.02 0.00 -1.28 0.00 0.00 178.44 177.18 2ett h ARG 80 N 0.00 0.00 0.00 0.12 3.08 -1.82 0.25 114.38 116.01 2ett h ARG 80 Ca 0.00 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.05 2ett h ARG 80 Cb 0.10 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.15 2ett h ARG 80 CO 0.00 0.00 -0.66 0.25 -1.07 0.00 0.00 179.97 178.49 2ett n THR 81 N -4.30 0.20 -0.04 2.04 -2.24 -1.01 -4.37 114.28 104.56 2ett n THR 81 Ca -0.03 -0.18 -0.02 0.00 -2.27 0.00 0.00 64.05 61.55 2ett n THR 81 Cb 0.11 0.06 -0.01 0.00 -2.10 0.00 0.00 70.33 68.39 2ett n THR 81 CO 0.00 0.00 0.00 -0.09 -0.57 0.00 0.00 175.07 174.41 2ett h ARG 82 N 0.00 0.00 0.00 -0.78 2.43 -0.88 -3.52 114.38 111.63 2ett h ARG 82 Ca 0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 2ett h ARG 82 Cb 0.66 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.21 2ett h ARG 82 CO 0.00 0.00 0.00 0.41 -1.51 0.00 0.00 179.97 178.87 2ett n GLY 83 N 1.69 -2.15 0.06 2.80 0.00 0.59 -4.97 105.19 103.22 2ett n GLY 83 Ca -0.03 -1.36 0.09 0.00 0.00 0.00 0.00 46.02 44.72 2ett n GLY 83 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 2ett n LEU 84 N 0.00 0.28 -0.22 0.99 7.99 -1.26 -3.81 117.00 120.97 2ett n LEU 84 Ca 0.00 0.57 0.03 0.00 -0.01 0.00 0.00 56.01 56.60 2ett n LEU 84 Cb 0.00 -0.54 0.14 0.00 -0.11 0.00 0.00 43.42 42.92 2ett n LEU 84 CO 0.00 -0.40 0.92 -0.33 -1.51 0.00 0.00 177.39 176.07 2ett h GLU 85 N 0.00 0.25 0.00 3.23 5.08 -1.93 -0.07 114.58 121.14 2ett h GLU 85 Ca 0.00 -0.01 -0.18 0.00 -1.00 0.00 0.00 59.36 58.16 2ett h GLU 85 Cb 0.28 -0.06 -0.02 0.00 0.50 0.00 0.00 28.75 29.45 2ett h GLU 85 CO 0.00 0.16 -0.85 1.96 -1.00 0.00 0.00 179.01 179.28 2ett h GLN 86 N 0.25 0.02 0.28 2.33 1.08 -1.92 -1.50 115.11 115.66 2ett h GLN 86 Ca 0.36 -0.03 -0.01 0.00 -1.45 0.00 0.00 58.65 57.52 2ett h GLN 86 Cb 0.58 0.01 0.00 0.00 -0.05 0.00 0.00 27.48 28.03 2ett h GLN 86 CO -0.47 0.86 -0.14 -0.09 -0.95 0.00 0.00 178.83 178.05 2ett h ARG 87 N 0.01 -0.36 -0.76 1.46 2.43 -1.44 -0.78 114.38 114.94 2ett h ARG 87 Ca -0.01 0.02 0.01 0.00 -0.81 0.00 0.00 59.98 59.19 2ett h ARG 87 Cb 1.50 0.08 -0.04 0.00 -0.42 0.00 0.00 29.97 31.10 2ett h ARG 87 CO 0.11 -0.11 0.50 0.07 -1.51 0.00 0.00 179.97 179.03 2ett h ARG 88 N -0.58 1.00 -0.21 0.20 -0.00 -1.07 -2.74 114.38 110.97 2ett h ARG 88 Ca -0.04 -0.06 -0.05 0.00 -0.00 0.00 0.00 59.98 59.83 2ett h ARG 88 Cb 0.42 -0.22 -0.01 0.00 -0.00 0.00 0.00 29.97 30.16 2ett h ARG 88 CO 0.06 0.67 -0.06 0.37 -0.00 0.00 0.00 179.97 181.01 2ett h GLN 89 N 1.03 0.42 0.09 0.08 4.15 -1.20 -0.15 115.11 119.52 2ett h GLN 89 Ca 0.28 -0.16 -0.00 0.00 0.77 0.00 0.00 58.65 59.53 2ett h GLN 89 Cb -0.11 -0.02 0.00 0.00 0.21 0.00 0.00 27.48 27.56 2ett h GLN 89 CO -0.06 0.67 -0.04 0.78 -1.93 0.00 0.00 178.83 178.25 2ett h GLY 90 N 0.14 -0.12 1.55 2.39 0.00 -1.08 -0.99 103.07 104.96 2ett h GLY 90 Ca 0.05 0.04 -0.13 0.00 0.00 0.00 0.00 47.33 47.29 2ett h GLY 90 CO 0.02 -0.04 -0.43 1.41 0.00 0.00 0.00 176.54 177.50 2ett h LEU 91 N -0.20 0.52 -0.48 3.11 -0.00 -1.52 -2.76 115.31 113.98 2ett h LEU 91 Ca -0.01 -0.24 -0.00 0.00 -0.00 0.00 0.00 57.88 57.63 2ett h LEU 91 Cb 0.16 -0.15 -0.02 0.00 -0.00 0.00 0.00 40.66 40.65 2ett h LEU 91 CO 0.02 0.89 0.30 -0.08 -0.00 0.00 0.00 178.44 179.56 2ett h GLU 92 N 0.40 0.65 -0.96 1.13 4.81 -0.85 0.32 114.58 120.08 2ett h GLU 92 Ca 0.03 -0.06 0.06 0.00 -0.13 0.00 0.00 59.36 59.27 2ett h GLU 92 Cb 0.92 -0.14 -0.07 0.00 0.63 0.00 0.00 28.75 30.10 2ett h GLU 92 CO 0.08 0.47 0.62 0.00 -0.73 0.00 0.00 179.01 179.44 2ett h ALA 93 N 1.14 1.33 0.08 2.92 0.00 -0.93 0.27 119.26 124.07 2ett h ALA 93 Ca 0.17 -0.02 -0.26 0.00 0.00 0.00 0.00 54.91 54.80 2ett h ALA 93 Cb -0.02 -0.29 0.01 0.00 0.00 0.00 0.00 17.79 17.49 2ett h ALA 93 CO -0.03 0.40 -1.13 1.88 0.00 0.00 0.00 179.25 180.37 2ett h TYR 94 N 1.12 0.69 -0.18 0.00 0.05 -1.17 -1.32 116.97 116.16 2ett h TYR 94 Ca 0.41 -0.43 -0.08 0.00 0.05 0.00 0.00 58.73 58.69 2ett h TYR 94 Cb 0.16 -0.06 -0.00 0.00 1.01 0.00 0.00 36.73 37.84 2ett h TYR 94 CO -0.01 1.29 -0.19 0.82 -1.05 0.00 0.00 178.16 179.02 2ett h ILE 95 N 0.19 1.33 0.00 -2.88 1.08 -0.40 -2.13 117.51 114.71 2ett h ILE 95 Ca -0.13 -1.35 -0.10 0.00 -0.39 0.00 0.00 64.86 62.89 2ett h ILE 95 Cb 1.81 1.80 -0.01 0.00 -3.07 0.00 0.00 36.82 37.34 2ett h ILE 95 CO 0.20 0.41 -0.47 0.06 -0.69 0.00 0.00 178.15 177.66 2ett h GLN 96 N 0.11 0.00 0.58 2.37 -0.00 -0.59 -2.76 115.11 114.81 2ett h GLN 96 Ca 0.03 0.00 -0.02 0.00 -0.00 0.00 0.00 58.65 58.66 2ett h GLN 96 Cb 0.73 0.00 -0.00 0.00 -0.00 0.00 0.00 27.48 28.20 2ett h GLN 96 CO 0.05 0.47 -0.34 0.78 -0.00 0.00 0.00 178.83 179.78 2ett h GLY 97 N 1.49 -0.93 1.43 0.06 0.00 -1.09 -1.36 103.07 102.67 2ett h GLY 97 Ca -0.00 0.38 0.05 0.00 0.00 0.00 0.00 47.33 47.76 2ett h GLY 97 CO 0.06 -0.34 0.27 0.16 0.00 0.00 0.00 176.54 176.70 2ett h ILE 98 N -0.87 0.98 -0.40 2.60 3.07 -1.31 0.24 117.51 121.82 2ett h ILE 98 Ca -0.07 -0.12 -0.02 0.00 1.55 0.00 0.00 64.86 66.20 2ett h ILE 98 Cb 0.70 0.61 -0.02 0.00 -0.27 0.00 0.00 36.82 37.84 2ett h ILE 98 CO 0.08 0.06 0.16 0.25 -1.05 0.00 0.00 178.15 177.65 2ett h LEU 99 N 0.34 0.55 -0.68 0.16 6.46 -1.20 -2.61 115.31 118.34 2ett h LEU 99 Ca 0.17 -0.17 -0.14 0.00 -0.12 0.00 0.00 57.88 57.62 2ett h LEU 99 Cb 0.25 -0.14 -0.01 0.00 -0.73 0.00 0.00 40.66 40.03 2ett h LEU 99 CO -0.04 0.57 -0.60 0.22 -0.62 0.00 0.00 178.44 177.98 2ett h TYR 100 N 0.50 0.27 0.52 1.25 3.20 -0.02 -2.51 116.97 120.18 2ett h TYR 100 Ca 0.13 -0.10 -0.03 0.00 3.14 0.00 0.00 58.73 61.87 2ett h TYR 100 Cb 0.19 -0.05 0.01 0.00 1.54 0.00 0.00 36.73 38.42 2ett h TYR 100 CO 0.00 0.75 -0.25 -0.07 -1.64 0.00 0.00 178.16 176.95 2ett h LEU 101 N 0.16 -0.59 0.00 2.82 3.38 -0.38 -3.47 115.31 117.22 2ett h LEU 101 Ca -0.01 -0.06 0.00 0.00 0.09 0.00 0.00 57.88 57.90 2ett h LEU 101 Cb 1.09 0.15 0.00 0.00 0.09 0.00 0.00 40.66 42.00 2ett h LEU 101 CO 0.09 -0.25 0.00 -3.20 0.09 0.00 0.00 178.44 175.17 2ett n ASN 102 N -5.30 0.00 -0.86 -0.43 4.05 -1.00 -4.98 115.26 106.74 2ett n ASN 102 Ca -0.11 0.00 0.08 0.00 0.45 0.00 0.00 54.58 55.00 2ett n ASN 102 Cb 0.32 0.00 0.24 0.00 1.23 0.00 0.00 39.78 41.58 2ett n ASN 102 CO 0.00 0.00 0.00 0.00 -3.05 0.00 0.00 177.26 174.21 2ett n GLN 103 N -2.36 2.94 0.00 1.20 10.64 -1.25 -5.03 117.38 123.52 2ett n GLN 103 Ca 0.00 -2.72 0.00 0.00 -1.83 0.00 0.00 57.00 52.45 2ett n GLN 103 Cb 0.00 -1.76 0.00 0.00 -0.86 0.00 0.00 30.24 27.62 2ett n GLN 103 CO 0.00 0.00 0.00 -0.85 -1.83 0.00 0.00 177.06 174.38 2ett n GLU 104 N -0.33 0.00 -3.51 2.61 0.28 -0.94 -4.21 120.64 114.54 2ett n GLU 104 Ca 0.20 0.00 -0.42 0.00 -0.16 0.00 0.00 57.16 56.78 2ett n GLU 104 Cb 0.82 0.00 -0.09 0.00 1.43 0.00 0.00 31.44 33.60 2ett n GLU 104 CO 0.00 0.00 0.00 0.54 -0.16 0.00 0.00 177.13 177.51 2ett s VAL 105 N 0.00 4.74 0.13 3.84 0.11 -1.26 -3.67 120.40 124.29 2ett s VAL 105 Ca 0.00 -1.13 -0.31 0.00 -2.93 0.00 0.00 61.98 57.61 2ett s VAL 105 Cb 0.00 -3.81 -0.11 0.00 -1.53 0.00 0.00 36.38 30.93 2ett s VAL 105 CO 0.00 -0.48 1.85 -2.84 -3.33 0.00 0.00 175.10 170.30 2ett s PRO 106 N 1.55 4.13 0.51 1.54 0.02 -1.26 -4.86 135.00 136.63 2ett s PRO 106 Ca 0.03 2.62 0.22 0.00 0.02 0.00 0.00 61.00 63.90 2ett s PRO 106 Cb -0.23 -3.60 1.35 0.00 0.02 0.00 0.00 34.50 32.04 2ett s PRO 106 CO 0.05 -0.86 2.09 -0.22 -0.33 0.00 0.00 177.00 177.74 2ett h LYS 107 N 8.65 0.00 0.00 5.54 3.11 -1.96 -1.28 116.57 130.63 2ett h LYS 107 Ca -0.46 0.00 0.00 0.00 -2.81 0.00 0.00 60.65 57.38 2ett h LYS 107 Cb 1.22 0.00 0.00 0.00 -1.00 0.00 0.00 32.23 32.45 2ett h LYS 107 CO 0.95 0.11 0.00 1.49 -2.81 0.00 0.00 179.45 179.19 2ett h GLU 108 N 0.00 0.00 -0.10 1.90 4.81 -1.98 0.81 114.58 120.02 2ett h GLU 108 Ca -0.00 0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.09 2ett h GLU 108 Cb 0.23 0.00 -0.01 0.00 0.63 0.00 0.00 28.75 29.60 2ett h GLU 108 CO 0.01 0.00 -0.53 1.25 -0.73 0.00 0.00 179.01 179.02 2ett h LEU 109 N 0.00 0.32 -1.15 1.64 5.85 -1.61 0.07 115.31 120.43 2ett h LEU 109 Ca 0.00 -0.16 -0.07 0.00 0.84 0.00 0.00 57.88 58.49 2ett h LEU 109 Cb 0.34 -0.09 -0.01 0.00 0.37 0.00 0.00 40.66 41.27 2ett h LEU 109 CO 0.00 0.79 -0.34 -0.07 -0.34 0.00 0.00 178.44 178.48 2ett h LEU 110 N 0.23 0.00 -0.24 2.25 4.07 -0.97 -0.99 115.31 119.65 2ett h LEU 110 Ca 0.01 0.00 -0.00 0.00 0.08 0.00 0.00 57.88 57.96 2ett h LEU 110 Cb 1.00 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 42.74 2ett h LEU 110 CO 0.08 0.34 -0.01 -0.33 -1.08 0.00 0.00 178.44 177.45 2ett h GLU 111 N 0.00 0.00 0.00 1.13 5.08 -0.23 -1.87 114.58 118.69 2ett h GLU 111 Ca -0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 2ett h GLU 111 Cb 0.77 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.02 2ett h GLU 111 CO 0.04 0.01 -0.26 0.74 -1.00 0.00 0.00 179.01 178.54 2ett h PHE 112 N 0.00 0.00 -0.41 4.33 0.04 0.19 -3.38 116.94 117.71 2ett h PHE 112 Ca -0.00 0.00 0.00 0.00 2.80 0.00 0.00 57.97 60.77 2ett h PHE 112 Cb 0.92 0.00 0.00 0.00 2.20 0.00 0.00 35.95 39.07 2ett h PHE 112 CO 0.00 0.00 0.00 1.28 -0.60 0.00 0.00 178.31 178.99 2ett n LEU 113 N -4.66 3.05 -1.51 1.54 4.32 -0.50 -4.89 117.00 114.35 2ett n LEU 113 Ca -0.04 -1.38 -0.14 0.00 -0.02 0.00 0.00 56.01 54.43 2ett n LEU 113 Cb 0.14 -0.27 -0.02 0.00 -1.62 0.00 0.00 43.42 41.65 2ett n LEU 113 CO 0.05 0.69 -0.17 0.54 -1.22 0.00 0.00 177.39 177.28 2ett n ARG 114 N 1.20 -1.10 0.00 3.23 1.74 -0.76 -4.88 116.66 116.10 2ett n ARG 114 Ca 0.19 0.73 0.00 0.00 -0.77 0.00 0.00 57.85 58.00 2ett n ARG 114 Cb 0.53 -4.98 0.00 0.00 -1.02 0.00 0.00 32.46 26.98 2ett n ARG 114 CO 0.00 0.00 0.00 1.28 -1.52 0.00 0.00 177.63 177.39 2ett n LEU 115 N -1.94 0.00 -4.70 0.55 4.77 -0.87 -4.73 117.00 110.09 2ett n LEU 115 Ca -0.16 0.28 -0.42 0.00 -0.03 0.00 0.00 56.01 55.67 2ett n LEU 115 Cb 0.60 -0.28 -0.03 0.00 -2.33 0.00 0.00 43.42 41.38 2ett n LEU 115 CO 0.20 -0.28 1.33 0.00 -1.33 0.00 0.00 177.39 177.30 2ett s ARG 116 N -2.49 4.19 0.00 3.23 1.04 -1.26 -1.42 118.95 122.24 2ett s ARG 116 Ca 0.00 2.38 0.00 0.00 -1.04 0.00 0.00 55.73 57.07 2ett s ARG 116 Cb 0.00 -3.49 0.00 0.00 -2.04 0.00 0.00 34.95 29.42 2ett s ARG 116 CO 0.00 -0.72 0.00 1.58 -0.04 0.00 0.00 175.30 176.12 2ett n HIS 117 N 5.21 0.00 -3.38 5.89 -0.00 -1.26 -5.00 115.22 116.68 2ett n HIS 117 Ca 0.16 0.00 -0.41 0.00 -0.00 0.00 0.00 57.72 57.46 2ett n HIS 117 Cb 0.40 -0.25 -0.09 0.00 -0.00 0.00 0.00 29.99 30.04 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 -2.63 3.20 0.03 1.57 0.40 -0.51 -5.06 117.98 114.97 2ett s PHE 118 Ca 0.00 -0.14 0.00 0.00 -0.60 0.00 0.00 56.93 56.19 2ett s PHE 118 Cb 0.00 -2.73 0.00 0.00 0.51 0.00 0.00 43.02 40.80 2ett s PHE 118 CO 0.00 -0.51 0.04 -0.35 0.70 0.00 0.00 175.22 175.09 2ett n PRO 119 N 5.44 1.00 -3.03 0.24 -0.04 -1.26 -4.88 135.00 132.46 2ett n PRO 119 Ca -0.09 -0.15 -0.38 0.00 -0.04 0.00 0.00 63.50 62.85 2ett n PRO 119 Cb 0.49 -0.01 -0.06 0.00 -0.04 0.00 0.00 33.50 33.88 2ett n PRO 119 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 2ett s THR 120 N 0.80 4.46 -0.40 0.52 -4.23 -1.19 -4.88 115.64 110.73 2ett s THR 120 Ca 0.03 1.50 -0.29 0.00 -1.18 0.00 0.00 61.69 61.75 2ett s THR 120 Cb -0.00 -3.98 0.02 0.00 1.34 0.00 0.00 72.50 69.88 2ett s THR 120 CO 0.02 0.34 1.09 -0.62 -0.54 0.00 0.00 174.62 174.90 2ett s ASP 121 N -1.43 6.77 -0.30 3.99 2.15 -1.26 -4.94 116.67 121.65 2ett s ASP 121 Ca 0.40 0.73 -0.33 0.00 0.43 0.00 0.00 52.55 53.79 2ett s ASP 121 Cb -0.19 -2.54 -0.09 0.00 -0.30 0.00 0.00 42.92 39.80 2ett s ASP 121 CO 0.23 -1.05 2.21 -2.65 -0.17 0.00 0.00 175.17 173.74 2ett n PRO 122 N 7.30 1.39 -3.91 4.34 -0.02 -1.26 -4.94 135.00 137.91 2ett n PRO 122 Ca 0.11 0.38 -0.21 0.00 -2.02 0.00 0.00 63.50 61.76 2ett n PRO 122 Cb 0.48 -2.75 -0.17 0.00 -0.02 0.00 0.00 33.50 31.04 2ett n PRO 122 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 2ett s LYS 123 N 6.28 0.64 -0.65 -0.52 2.20 -1.26 -5.09 119.74 121.34 2ett s LYS 123 Ca 1.06 0.04 -0.22 0.00 -0.36 0.00 0.00 55.97 56.49 2ett s LYS 123 Cb -0.67 -0.87 0.07 0.00 -1.51 0.00 0.00 37.83 34.86 2ett s LYS 123 CO 0.44 -0.22 0.94 0.00 -0.36 0.00 0.00 175.35 176.15 2ett s ALA 124 N 1.54 3.14 -0.05 3.13 0.00 -1.26 -4.98 121.76 123.28 2ett s ALA 124 Ca -0.02 -1.85 0.00 0.00 0.00 0.00 0.00 51.96 50.09 2ett s ALA 124 Cb -0.13 -3.82 0.02 0.00 0.00 0.00 0.00 23.12 19.19 2ett s ALA 124 CO -0.03 -2.72 -0.03 0.45 0.00 0.00 0.00 175.76 173.42 2ett s SER 125 N 3.64 1.06 0.22 0.00 0.15 -1.26 -5.12 113.70 112.40 2ett s SER 125 Ca 0.21 -0.11 -0.22 0.00 0.70 0.00 0.00 55.95 56.53 2ett s SER 125 Cb -0.17 -0.44 0.04 0.00 -1.71 0.00 0.00 66.02 63.74 2ett s SER 125 CO 0.10 -0.09 0.69 0.54 1.20 0.00 0.00 173.24 175.68 2ett s ASN 126 N 1.17 -0.38 -0.27 5.45 4.22 -1.26 -5.17 114.94 118.71 2ett s ASN 126 Ca -0.07 -0.35 -0.10 0.00 -2.14 0.00 0.00 52.86 50.20 2ett s ASN 126 Cb -0.14 0.66 0.11 0.00 1.28 0.00 0.00 41.25 43.17 2ett s ASN 126 CO -0.01 -1.17 0.59 0.86 -2.04 0.00 0.00 177.10 175.33 2ett s TRP 127 N -3.81 -1.16 0.00 1.54 -0.11 -1.26 -5.34 118.94 108.81 2ett s TRP 127 Ca 0.07 2.08 0.00 0.00 1.22 0.00 0.00 56.10 59.47 2ett s TRP 127 Cb -0.04 0.65 0.00 0.00 -1.50 0.00 0.00 33.47 32.58 2ett s TRP 127 CO -0.01 -0.60 0.00 0.41 -4.62 0.00 0.00 176.95 172.13