#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2amu s MET 1 N 0.00 2.78 -0.02 1.57 1.75 -1.26 -5.09 119.30 119.03 2amu s MET 1 Ca 0.00 -2.03 0.03 0.00 -1.25 0.00 0.00 55.69 52.45 2amu s MET 1 Cb 0.00 -4.04 -0.03 0.00 2.84 0.00 0.00 34.83 33.60 2amu s MET 1 CO 0.00 -1.23 -0.11 0.15 -0.65 0.00 0.00 175.02 173.18 2amu s LYS 2 N 0.91 2.50 0.43 4.11 1.02 -1.26 -5.00 119.74 122.45 2amu s LYS 2 Ca 0.10 -0.72 0.10 0.00 0.02 0.00 0.00 55.97 55.47 2amu s LYS 2 Cb -0.22 -2.43 0.95 0.00 -0.52 0.00 0.00 37.83 35.60 2amu s LYS 2 CO -0.02 0.61 2.04 1.25 -0.92 0.00 0.00 175.35 178.31 2amu h LEU 3 N 4.91 0.40 -1.27 3.17 5.85 -1.98 -2.58 115.31 123.81 2amu h LEU 3 Ca -0.48 -0.01 0.05 0.00 0.84 0.00 0.00 57.88 58.29 2amu h LEU 3 Cb 1.16 -0.09 -0.05 0.00 0.37 0.00 0.00 40.66 42.05 2amu h LEU 3 CO 0.51 0.28 0.52 0.77 -0.34 0.00 0.00 178.44 180.18 2amu h SER 4 N 0.47 0.79 0.00 1.25 4.64 -1.94 0.11 113.55 118.87 2amu h SER 4 Ca 0.18 -0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.49 2amu h SER 4 Cb 0.13 -0.18 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 2amu h SER 4 CO -0.04 0.53 0.16 0.44 -0.87 0.00 0.00 176.83 177.05 2amu h ASP 5 N 0.91 0.00 0.00 4.97 3.32 -1.88 -2.06 116.42 121.68 2amu h ASP 5 Ca 0.33 0.00 -0.00 0.00 0.02 0.00 0.00 57.03 57.37 2amu h ASP 5 Cb 0.13 0.00 -0.01 0.00 0.22 0.00 0.00 39.33 39.68 2amu h ASP 5 CO -0.10 0.00 -0.16 0.49 -1.72 0.00 0.00 179.24 177.75 2amu n PHE 6 N -2.63 0.00 -3.76 4.55 3.01 0.36 -4.93 117.46 114.06 2amu n PHE 6 Ca -0.02 -0.84 -0.37 0.00 1.01 0.00 0.00 57.45 57.23 2amu n PHE 6 Cb 0.21 -0.14 -0.13 0.00 -0.01 0.00 0.00 39.48 39.41 2amu n PHE 6 CO 0.00 0.00 0.00 0.42 1.01 0.00 0.00 176.76 178.19 2amu s ILE 7 N -2.31 4.04 0.01 4.37 1.01 -0.78 -4.05 121.20 123.49 2amu s ILE 7 Ca 0.27 -0.55 -0.05 0.00 0.00 0.00 0.00 60.65 60.31 2amu s ILE 7 Cb 0.24 -3.02 -0.05 0.00 0.01 0.00 0.00 42.46 39.64 2amu s ILE 7 CO 0.01 0.16 0.24 -0.54 0.00 0.00 0.00 174.94 174.81 2amu s LYS 8 N 1.53 3.54 0.09 2.79 1.02 -0.72 -4.92 119.74 123.07 2amu s LYS 8 Ca 0.04 -0.15 0.07 0.00 0.02 0.00 0.00 55.97 55.95 2amu s LYS 8 Cb -0.16 -3.08 -0.03 0.00 -0.52 0.00 0.00 37.83 34.04 2amu s LYS 8 CO 0.02 0.65 -0.19 -0.08 -0.92 0.00 0.00 175.35 174.83 2amu s THR 9 N -1.32 1.57 0.31 2.17 -1.32 -1.26 -1.17 115.64 114.62 2amu s THR 9 Ca 0.28 -1.46 -0.12 0.00 -1.21 0.00 0.00 61.69 59.17 2amu s THR 9 Cb -0.13 -1.43 0.01 0.00 -1.51 0.00 0.00 72.50 69.44 2amu s THR 9 CO 0.17 -0.08 0.59 -1.61 -2.21 0.00 0.00 174.62 171.48 2amu s GLU 10 N -1.81 1.83 -0.22 7.08 0.41 -1.26 -5.04 118.70 119.68 2amu s GLU 10 Ca 0.05 -1.37 -0.29 0.00 -0.41 0.00 0.00 54.97 52.94 2amu s GLU 10 Cb -0.10 0.52 -0.01 0.00 -1.78 0.00 0.00 34.13 32.76 2amu s GLU 10 CO 0.04 -0.80 1.28 0.34 -0.49 0.00 0.00 175.26 175.63 2amu s ASP 11 N -3.07 6.83 0.61 -0.19 -1.08 -1.26 -4.91 116.67 113.60 2amu s ASP 11 Ca 0.21 1.51 0.39 0.00 -0.52 0.00 0.00 52.55 54.14 2amu s ASP 11 Cb -0.02 -2.54 2.14 0.00 -1.46 0.00 0.00 42.92 41.03 2amu s ASP 11 CO 0.12 -0.89 2.20 2.19 0.52 0.00 0.00 175.17 179.31 2amu h PHE 12 N 8.67 0.00 0.00 -5.34 -0.00 -1.91 0.19 116.94 118.54 2amu h PHE 12 Ca -0.26 0.00 -0.06 0.00 -0.00 0.00 0.00 57.97 57.65 2amu h PHE 12 Cb 1.10 0.00 -0.01 0.00 -0.00 0.00 0.00 35.95 37.04 2amu h PHE 12 CO 0.83 0.00 -0.27 0.87 -0.00 0.00 0.00 178.31 179.75 2amu h LYS 13 N 0.00 0.00 0.00 6.09 1.57 -1.98 -3.28 116.57 118.97 2amu h LYS 13 Ca 0.00 0.00 -0.37 0.00 -1.87 0.00 0.00 60.65 58.41 2amu h LYS 13 Cb 0.09 0.00 -0.07 0.00 0.08 0.00 0.00 32.23 32.33 2amu h LYS 13 CO 0.00 0.27 -2.41 1.17 -0.57 0.00 0.00 179.45 177.90 2amu n LYS 14 N -4.08 0.68 -4.07 3.15 4.81 0.46 -4.87 118.16 114.23 2amu n LYS 14 Ca -0.02 0.09 -0.32 0.00 -0.87 0.00 0.00 58.31 57.19 2amu n LYS 14 Cb 0.33 -1.51 -0.15 0.00 0.02 0.00 0.00 35.03 33.72 2amu n LYS 14 CO 0.00 0.00 0.00 -2.00 1.17 0.00 0.00 177.40 176.57 2amu s GLU 15 N -2.50 2.34 0.57 1.64 2.56 -0.01 -5.00 118.70 118.31 2amu s GLU 15 Ca -0.26 -1.28 0.27 0.00 0.00 0.00 0.00 54.97 53.71 2amu s GLU 15 Cb 0.08 -2.86 1.55 0.00 2.00 0.00 0.00 34.13 34.90 2amu s GLU 15 CO 0.67 -0.53 2.04 1.57 -0.56 0.00 0.00 175.26 178.45 2amu h LYS 16 N 7.80 0.00 0.00 4.30 2.10 -1.80 -2.88 116.57 126.09 2amu h LYS 16 Ca -0.22 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.43 2amu h LYS 16 Cb 1.05 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.38 2amu h LYS 16 CO 0.48 0.00 0.00 0.45 -2.00 0.00 0.00 179.45 178.38 2amu h HIS 17 N 0.00 0.00 -2.77 0.07 3.86 -1.93 -2.51 115.15 111.87 2amu h HIS 17 Ca 0.14 0.00 -0.53 0.00 -1.16 0.00 0.00 60.37 58.82 2amu h HIS 17 Cb 0.72 0.00 0.02 0.00 1.06 0.00 0.00 27.41 29.20 2amu h HIS 17 CO 0.00 0.00 0.93 0.08 0.86 0.00 0.00 177.93 179.80 2amu s VAL 18 N -3.23 3.16 0.14 2.45 1.01 -1.09 -4.83 120.40 118.02 2amu s VAL 18 Ca 0.07 0.65 -0.30 0.00 0.00 0.00 0.00 61.98 62.40 2amu s VAL 18 Cb 0.06 -3.42 -0.08 0.00 0.00 0.00 0.00 36.38 32.95 2amu s VAL 18 CO 0.65 0.01 1.28 -2.16 0.00 0.00 0.00 175.10 174.87 2amu s PRO 19 N 2.33 4.40 -0.25 2.72 0.04 -1.26 -4.30 135.00 138.68 2amu s PRO 19 Ca 0.71 1.95 -0.07 0.00 0.04 0.00 0.00 61.00 63.63 2amu s PRO 19 Cb -0.38 -3.25 -0.03 0.00 0.04 0.00 0.00 34.50 30.88 2amu s PRO 19 CO 0.31 -0.27 0.07 0.08 0.04 0.00 0.00 177.00 177.23 2amu s VAL 20 N 0.56 4.31 -0.04 -0.36 1.01 0.64 -4.51 120.40 122.02 2amu s VAL 20 Ca 0.58 -0.19 -0.24 0.00 0.00 0.00 0.00 61.98 62.14 2amu s VAL 20 Cb -0.34 -3.02 -0.04 0.00 0.00 0.00 0.00 36.38 32.98 2amu s VAL 20 CO 0.34 0.33 0.73 -0.63 0.00 0.00 0.00 175.10 175.86 2amu s ILE 21 N 1.61 4.97 -0.24 2.22 1.01 -1.26 -1.61 121.20 127.90 2amu s ILE 21 Ca 0.06 1.52 0.02 0.00 0.00 0.00 0.00 60.65 62.25 2amu s ILE 21 Cb -0.15 -4.07 0.05 0.00 0.01 0.00 0.00 42.46 38.30 2amu s ILE 21 CO 0.04 0.28 -0.11 -1.61 0.00 0.00 0.00 174.94 173.54 2amu s GLU 22 N 0.59 2.16 -0.01 2.79 2.02 0.81 -5.00 118.70 122.06 2amu s GLU 22 Ca 0.38 -1.14 -0.21 0.00 0.02 0.00 0.00 54.97 54.03 2amu s GLU 22 Cb -0.19 -2.72 0.04 0.00 0.10 0.00 0.00 34.13 31.37 2amu s GLU 22 CO 0.20 -0.51 0.45 0.00 0.02 0.00 0.00 175.26 175.41 2amu s ALA 23 N 1.23 -1.14 0.67 5.21 0.00 -1.26 -1.24 121.76 125.23 2amu s ALA 23 Ca -0.06 0.63 -0.16 0.00 0.00 0.00 0.00 51.96 52.38 2amu s ALA 23 Cb -0.18 0.10 0.00 0.00 0.00 0.00 0.00 23.12 23.05 2amu s ALA 23 CO -0.07 -0.33 1.15 -2.14 0.00 0.00 0.00 175.76 174.37 2amu s PRO 24 N -1.50 2.64 0.23 0.00 0.02 -1.26 -4.93 135.00 130.20 2amu s PRO 24 Ca -0.11 1.57 0.02 0.00 0.02 0.00 0.00 61.00 62.50 2amu s PRO 24 Cb -0.03 -1.91 0.23 0.00 0.02 0.00 0.00 34.50 32.81 2amu s PRO 24 CO 0.05 -1.41 1.56 1.49 -0.33 0.00 0.00 177.00 178.36 2amu h GLU 25 N 0.10 0.34 -3.31 5.54 4.81 -1.94 -3.45 114.58 116.67 2amu h GLU 25 Ca -0.48 -0.22 -0.20 0.00 -0.13 0.00 0.00 59.36 58.33 2amu h GLU 25 Cb 1.27 0.03 -0.28 0.00 0.63 0.00 0.00 28.75 30.39 2amu h GLU 25 CO 0.53 0.81 -0.55 0.21 -0.73 0.00 0.00 179.01 179.28 2amu s LYS 26 N -3.89 0.16 0.19 1.92 2.20 -1.26 -1.21 119.74 117.85 2amu s LYS 26 Ca -0.05 0.28 0.02 0.00 -0.36 0.00 0.00 55.97 55.85 2amu s LYS 26 Cb 0.12 0.00 -0.05 0.00 -1.51 0.00 0.00 37.83 36.39 2amu s LYS 26 CO 0.81 -0.07 0.03 0.14 -0.36 0.00 0.00 175.35 175.89 2amu s VAL 27 N 0.45 0.62 0.21 4.02 -7.23 0.02 -4.97 120.40 113.53 2amu s VAL 27 Ca -0.03 -1.98 -0.17 0.00 -1.81 0.00 0.00 61.98 57.99 2amu s VAL 27 Cb -0.04 -2.23 -0.08 0.00 0.56 0.00 0.00 36.38 34.58 2amu s VAL 27 CO -0.02 -0.37 0.66 -0.54 -0.31 0.00 0.00 175.10 174.52 2amu s LYS 28 N -3.95 4.11 0.14 4.82 3.01 -1.26 -1.29 119.74 125.32 2amu s LYS 28 Ca 0.27 0.70 -0.34 0.00 -1.01 0.00 0.00 55.97 55.59 2amu s LYS 28 Cb 0.06 -2.83 -0.14 0.00 -1.01 0.00 0.00 37.83 33.92 2amu s LYS 28 CO 0.06 0.39 1.59 1.17 0.51 0.00 0.00 175.35 179.07 2amu n LYS 29 N 0.58 2.10 -0.81 1.68 4.81 0.22 -2.49 118.16 124.25 2amu n LYS 29 Ca -0.02 0.76 0.00 0.00 -0.87 0.00 0.00 58.31 58.17 2amu n LYS 29 Cb 0.52 -2.53 0.00 0.00 0.02 0.00 0.00 35.03 33.04 2amu n LYS 29 CO 0.00 0.00 0.00 -0.25 1.17 0.00 0.00 177.40 178.32 2amu n ASP 30 N 3.60 -1.26 -4.82 3.14 8.00 0.19 -5.00 116.55 120.40 2amu n ASP 30 Ca 0.17 0.00 -0.33 0.00 0.71 0.00 0.00 54.79 55.34 2amu n ASP 30 Cb 0.28 -1.54 -0.05 0.00 -0.02 0.00 0.00 41.12 39.79 2amu n ASP 30 CO 0.00 0.00 0.00 -1.83 -0.39 0.00 0.00 177.20 174.98 2amu s GLU 31 N -0.68 4.03 -0.14 -1.24 -1.05 -1.04 -4.88 118.70 113.70 2amu s GLU 31 Ca 0.00 1.12 -0.29 0.00 -0.15 0.00 0.00 54.97 55.65 2amu s GLU 31 Cb 0.00 -2.14 -0.02 0.00 -0.44 0.00 0.00 34.13 31.52 2amu s GLU 31 CO 0.00 -0.21 1.33 0.15 0.95 0.00 0.00 175.26 177.48 2amu s LYS 32 N -3.47 4.22 -0.19 -4.83 1.02 -1.26 -4.38 119.74 110.86 2amu s LYS 32 Ca 0.62 1.76 -0.06 0.00 0.02 0.00 0.00 55.97 58.31 2amu s LYS 32 Cb -0.11 -3.80 -0.03 0.00 -0.52 0.00 0.00 37.83 33.37 2amu s LYS 32 CO 0.20 -0.73 0.02 0.08 -0.92 0.00 0.00 175.35 174.00 2amu s VAL 33 N 3.58 4.29 -0.16 3.17 1.01 0.48 -4.93 120.40 127.84 2amu s VAL 33 Ca 0.58 -0.21 -0.24 0.00 0.00 0.00 0.00 61.98 62.12 2amu s VAL 33 Cb -0.24 -2.93 -0.02 0.00 0.00 0.00 0.00 36.38 33.19 2amu s VAL 33 CO 0.17 0.45 0.76 -1.10 0.00 0.00 0.00 175.10 175.38 2amu s GLN 34 N 0.65 4.30 -0.21 2.72 -0.21 -1.26 -1.09 119.66 124.56 2amu s GLN 34 Ca 0.01 0.89 -0.01 0.00 0.02 0.00 0.00 55.36 56.27 2amu s GLN 34 Cb -0.14 -3.55 0.01 0.00 1.00 0.00 0.00 33.01 30.33 2amu s GLN 34 CO 0.02 -0.24 -0.11 0.42 -2.12 0.00 0.00 175.29 173.26 2amu s ILE 35 N 1.85 2.72 -0.16 1.08 1.01 -0.50 -4.46 121.20 122.74 2amu s ILE 35 Ca 0.36 -0.82 -0.05 0.00 0.00 0.00 0.00 60.65 60.13 2amu s ILE 35 Cb -0.17 -2.25 -0.03 0.00 0.01 0.00 0.00 42.46 40.02 2amu s ILE 35 CO 0.13 0.40 0.01 -0.69 0.00 0.00 0.00 174.94 174.79 2amu s VAL 36 N 1.36 4.32 -0.08 2.92 1.01 -0.37 -1.12 120.40 128.44 2amu s VAL 36 Ca 0.04 -0.21 0.03 0.00 0.00 0.00 0.00 61.98 61.84 2amu s VAL 36 Cb -0.14 -2.91 0.01 0.00 0.00 0.00 0.00 36.38 33.34 2amu s VAL 36 CO -0.07 0.50 -0.16 -0.69 0.00 0.00 0.00 175.10 174.67 2amu s VAL 37 N 0.19 1.46 -0.03 2.92 1.01 -0.37 -0.13 120.40 125.45 2amu s VAL 37 Ca 0.01 -0.67 0.02 0.00 0.00 0.00 0.00 61.98 61.34 2amu s VAL 37 Cb -0.13 -1.30 0.01 0.00 0.00 0.00 0.00 36.38 34.96 2amu s VAL 37 CO 0.02 0.43 -0.07 -0.89 0.00 0.00 0.00 175.10 174.58 2amu s THR 38 N 0.56 0.69 -0.19 3.92 2.01 -0.64 -1.24 115.64 120.75 2amu s THR 38 Ca -0.16 -0.28 -0.10 0.00 0.31 0.00 0.00 61.69 61.47 2amu s THR 38 Cb -0.17 -0.64 -0.05 0.00 0.01 0.00 0.00 72.50 71.66 2amu s THR 38 CO 0.05 0.23 0.13 -0.69 -0.69 0.00 0.00 174.62 173.65 2amu s VAL 39 N 0.39 5.38 0.00 3.82 1.01 -0.23 -0.26 120.40 130.51 2amu s VAL 39 Ca -0.06 0.18 0.00 0.00 0.00 0.00 0.00 61.98 62.10 2amu s VAL 39 Cb -0.10 -3.44 0.00 0.00 0.00 0.00 0.00 36.38 32.84 2amu s VAL 39 CO 0.01 0.46 0.00 0.61 0.00 0.00 0.00 175.10 176.17 2amu n GLY 40 N 3.39 1.07 0.19 4.51 0.00 -0.95 -4.70 105.19 108.69 2amu n GLY 40 Ca -0.16 -0.50 -0.15 0.00 0.00 0.00 0.00 46.02 45.21 2amu n GLY 40 CO 0.00 0.00 0.00 1.70 0.00 0.00 0.00 173.32 175.02 2amu h LYS 41 N 0.00 -0.41 0.02 1.61 1.63 -1.83 -3.33 116.57 114.25 2amu h LYS 41 Ca 0.00 0.03 -0.40 0.00 -0.85 0.00 0.00 60.65 59.43 2amu h LYS 41 Cb 0.57 0.09 -0.06 0.00 -0.60 0.00 0.00 32.23 32.23 2amu h LYS 41 CO 0.00 -0.26 -2.32 0.39 -3.45 0.00 0.00 179.45 173.81 2amu n GLU 42 N -5.26 0.64 -3.71 1.90 -0.58 -1.26 -4.82 120.64 107.54 2amu n GLU 42 Ca -0.10 0.25 -0.37 0.00 -0.42 0.00 0.00 57.16 56.51 2amu n GLU 42 Cb 0.19 -1.56 -0.12 0.00 -0.57 0.00 0.00 31.44 29.38 2amu n GLU 42 CO 0.00 0.00 0.00 0.42 -0.48 0.00 0.00 177.13 177.07 2amu s ILE 43 N -2.51 4.48 0.58 -3.67 1.09 -1.26 -5.08 121.20 114.83 2amu s ILE 43 Ca -0.34 -0.21 -0.19 0.00 -1.10 0.00 0.00 60.65 58.81 2amu s ILE 43 Cb 0.10 -3.16 -0.04 0.00 -1.06 0.00 0.00 42.46 38.31 2amu s ILE 43 CO 0.58 0.25 1.19 -2.16 -0.10 0.00 0.00 174.94 174.70 2amu s PRO 44 N 1.63 3.07 -0.04 2.79 0.04 -1.25 -4.20 135.00 137.03 2amu s PRO 44 Ca 0.06 1.77 0.02 0.00 0.04 0.00 0.00 61.00 62.89 2amu s PRO 44 Cb -0.16 -1.95 -0.03 0.00 0.04 0.00 0.00 34.50 32.40 2amu s PRO 44 CO 0.05 -1.11 -0.07 -1.58 0.04 0.00 0.00 177.00 174.32 2amu s HIS 45 N -1.64 2.90 0.60 0.56 2.46 -1.26 -4.94 115.29 113.97 2amu s HIS 45 Ca 0.76 -0.01 -0.18 0.00 0.47 0.00 0.00 55.06 56.10 2amu s HIS 45 Cb -0.29 -1.67 -0.05 0.00 -0.13 0.00 0.00 32.58 30.44 2amu s HIS 45 CO 0.31 0.33 0.94 -2.30 -2.47 0.00 0.00 174.74 171.56 2amu n PRO 46 N 2.02 0.86 -3.60 2.88 -0.02 -1.26 -5.01 135.00 130.88 2amu n PRO 46 Ca -0.17 0.34 -0.28 0.00 -2.02 0.00 0.00 63.50 61.36 2amu n PRO 46 Cb 0.53 -2.15 -0.12 0.00 -0.02 0.00 0.00 33.50 31.74 2amu n PRO 46 CO 0.00 0.00 0.00 1.21 1.98 0.00 0.00 175.50 178.69 2amu s ASN 47 N -1.26 2.99 0.31 2.55 3.84 -1.25 -4.36 114.94 117.76 2amu s ASN 47 Ca 0.76 -2.98 0.06 0.00 0.21 0.00 0.00 52.86 50.90 2amu s ASN 47 Cb -0.42 -0.86 -0.06 0.00 -0.55 0.00 0.00 41.25 39.36 2amu s ASN 47 CO 0.47 -0.20 -0.01 0.42 -2.79 0.00 0.00 177.10 174.99 2amu s THR 48 N -0.04 1.53 0.35 -5.21 -4.23 -0.17 -4.88 115.64 102.99 2amu s THR 48 Ca 0.25 -2.07 0.03 0.00 -1.18 0.00 0.00 61.69 58.71 2amu s THR 48 Cb -0.10 -2.62 0.27 0.00 1.34 0.00 0.00 72.50 71.39 2amu s THR 48 CO -0.10 -0.17 1.99 0.74 -0.54 0.00 0.00 174.62 176.54 2amu h THR 49 N 2.17 1.13 0.00 3.99 2.02 -1.78 -2.98 112.91 117.46 2amu h THR 49 Ca -0.41 -0.30 -0.12 0.00 0.77 0.00 0.00 66.41 66.36 2amu h THR 49 Cb 1.24 0.19 -0.02 0.00 -1.74 0.00 0.00 68.15 67.82 2amu h THR 49 CO 0.69 0.16 -0.69 -0.33 0.37 0.00 0.00 175.52 175.72 2amu h GLU 50 N 0.87 0.00 -2.56 6.66 3.07 -1.96 -3.45 114.58 117.20 2amu h GLU 50 Ca 0.26 0.00 -0.20 0.00 -0.50 0.00 0.00 59.36 58.92 2amu h GLU 50 Cb -0.01 0.00 -0.32 0.00 -0.84 0.00 0.00 28.75 27.58 2amu h GLU 50 CO -0.07 0.47 -0.51 -1.58 -1.40 0.00 0.00 179.01 175.92 2amu s HIS 51 N -2.95 -0.53 0.09 4.33 5.04 -1.13 -4.87 115.29 115.27 2amu s HIS 51 Ca 0.03 0.89 -0.26 0.00 -1.54 0.00 0.00 55.06 54.18 2amu s HIS 51 Cb 0.08 -0.04 0.08 0.00 0.04 0.00 0.00 32.58 32.74 2amu s HIS 51 CO 0.76 -0.49 0.80 -3.38 -2.34 0.00 0.00 174.74 170.09 2amu s HIS 52 N 2.46 -0.35 -0.13 3.88 -3.43 -1.26 -1.00 115.29 115.45 2amu s HIS 52 Ca 0.04 0.14 -0.27 0.00 -0.80 0.00 0.00 55.06 54.17 2amu s HIS 52 Cb -0.13 0.58 -0.02 0.00 -1.43 0.00 0.00 32.58 31.58 2amu s HIS 52 CO -0.11 -0.74 0.90 0.42 -2.00 0.00 0.00 174.74 173.21 2amu s ILE 53 N -3.40 4.85 -0.07 -5.38 -1.09 -1.26 -1.58 121.20 113.27 2amu s ILE 53 Ca 0.05 1.81 -0.18 0.00 -2.23 0.00 0.00 60.65 60.10 2amu s ILE 53 Cb -0.01 -4.21 -0.30 0.00 -1.58 0.00 0.00 42.46 36.36 2amu s ILE 53 CO -0.07 0.04 0.72 0.03 -1.23 0.00 0.00 174.94 174.43 2amu h ARG 54 N 7.17 0.29 -2.93 2.79 2.47 -1.24 -3.43 114.38 119.49 2amu h ARG 54 Ca -0.31 -0.50 0.01 0.00 -1.26 0.00 0.00 59.98 57.92 2amu h ARG 54 Cb 1.15 0.19 -0.11 0.00 -1.65 0.00 0.00 29.97 29.54 2amu h ARG 54 CO 0.84 1.24 0.24 1.67 0.56 0.00 0.00 179.97 184.52 2amu s TRP 55 N -2.47 -0.45 -0.03 3.04 1.48 -1.23 -0.90 118.94 118.39 2amu s TRP 55 Ca -0.17 0.19 0.06 0.00 -1.06 0.00 0.00 56.10 55.13 2amu s TRP 55 Cb 0.03 0.59 -0.01 0.00 -1.16 0.00 0.00 33.47 32.92 2amu s TRP 55 CO 0.81 -0.90 -0.22 0.42 -4.06 0.00 0.00 176.95 173.00 2amu s ILE 56 N -3.72 1.74 0.03 0.66 1.01 -0.82 -2.10 121.20 117.99 2amu s ILE 56 Ca 0.04 -0.93 0.07 0.00 0.00 0.00 0.00 60.65 59.83 2amu s ILE 56 Cb -0.02 -1.46 -0.02 0.00 0.01 0.00 0.00 42.46 40.97 2amu s ILE 56 CO -0.08 0.49 -0.20 -0.75 0.00 0.00 0.00 174.94 174.40 2amu s LYS 57 N -0.38 1.41 -0.08 2.79 2.20 0.74 -0.38 119.74 126.04 2amu s LYS 57 Ca 0.05 -0.88 0.05 0.00 -0.36 0.00 0.00 55.97 54.83 2amu s LYS 57 Cb -0.10 -1.48 -0.01 0.00 -1.51 0.00 0.00 37.83 34.73 2amu s LYS 57 CO 0.00 0.38 -0.25 0.08 -0.36 0.00 0.00 175.35 175.21 2amu s VAL 58 N -0.73 2.06 0.11 4.02 1.01 -0.35 -1.19 120.40 125.34 2amu s VAL 58 Ca 0.07 -1.05 0.09 0.00 0.00 0.00 0.00 61.98 61.09 2amu s VAL 58 Cb -0.08 -1.76 -0.04 0.00 0.00 0.00 0.00 36.38 34.50 2amu s VAL 58 CO 0.01 0.57 -0.19 -0.36 0.00 0.00 0.00 175.10 175.13 2amu s PHE 59 N 0.05 2.52 -0.09 5.22 0.08 0.11 -0.35 117.98 125.53 2amu s PHE 59 Ca -0.10 -0.27 0.05 0.00 0.12 0.00 0.00 56.93 56.72 2amu s PHE 59 Cb -0.16 -1.35 -0.01 0.00 -0.57 0.00 0.00 43.02 40.94 2amu s PHE 59 CO 0.06 0.37 -0.23 0.12 -0.10 0.00 0.00 175.22 175.43 2amu s PHE 60 N -1.11 2.53 -0.36 0.36 5.36 0.51 -0.49 117.98 124.78 2amu s PHE 60 Ca 0.17 -0.89 -0.01 0.00 -0.96 0.00 0.00 56.93 55.25 2amu s PHE 60 Cb -0.11 -1.68 0.09 0.00 -0.34 0.00 0.00 43.02 40.99 2amu s PHE 60 CO 0.09 -0.32 0.11 -1.14 -1.46 0.00 0.00 175.22 172.51 2amu s GLN 61 N 0.13 1.98 0.17 10.12 -0.44 -0.34 -0.67 119.66 130.62 2amu s GLN 61 Ca -0.12 -1.69 -0.30 0.00 -2.50 0.00 0.00 55.36 50.74 2amu s GLN 61 Cb -0.16 -3.38 -0.08 0.00 -1.64 0.00 0.00 33.01 27.74 2amu s GLN 61 CO 0.07 -0.92 1.30 -2.14 0.50 0.00 0.00 175.29 174.09 2amu s PRO 62 N 1.11 4.39 0.22 1.67 0.02 -1.26 -0.90 135.00 140.25 2amu s PRO 62 Ca 0.05 2.01 -0.32 0.00 0.02 0.00 0.00 61.00 62.76 2amu s PRO 62 Cb -0.21 -3.22 -0.13 0.00 0.02 0.00 0.00 34.50 30.95 2amu s PRO 62 CO -0.04 -0.26 1.53 -0.25 -0.33 0.00 0.00 177.00 177.64 2amu n ASP 63 N 2.96 3.18 0.00 2.53 8.00 -0.43 -1.32 116.55 131.48 2amu n ASP 63 Ca 0.07 1.11 0.00 0.00 0.71 0.00 0.00 54.79 56.68 2amu n ASP 63 Cb 0.43 -1.47 0.00 0.00 -0.02 0.00 0.00 41.12 40.06 2amu n ASP 63 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 2amu n GLY 64 N 2.79 1.68 3.83 0.44 0.00 -1.26 -4.98 105.19 107.69 2amu n GLY 64 Ca 0.13 0.00 -0.36 0.00 0.00 0.00 0.00 46.02 45.80 2amu n GLY 64 CO 0.00 0.00 0.00 -0.35 0.00 0.00 0.00 173.32 172.97 2amu s ASP 65 N -3.32 6.91 0.14 1.61 2.15 -0.43 -4.99 116.67 118.73 2amu s ASP 65 Ca 0.00 1.22 0.23 0.00 0.43 0.00 0.00 52.55 54.42 2amu s ASP 65 Cb 0.00 -2.34 0.90 0.00 -0.30 0.00 0.00 42.92 41.17 2amu s ASP 65 CO 0.00 0.07 1.70 -2.65 -0.17 0.00 0.00 175.17 174.12 2amu n PRO 66 N 0.74 0.13 -4.59 4.34 -0.02 -1.26 -4.83 135.00 129.50 2amu n PRO 66 Ca -0.04 0.26 -0.27 0.00 -2.02 0.00 0.00 63.50 61.43 2amu n PRO 66 Cb 0.52 -1.70 -0.11 0.00 -0.02 0.00 0.00 33.50 32.19 2amu n PRO 66 CO 0.00 0.00 0.00 0.71 1.98 0.00 0.00 175.50 178.19 2amu s TYR 67 N -3.13 2.43 0.16 6.00 2.02 -1.26 -5.14 117.35 118.42 2amu s TYR 67 Ca 0.08 -0.71 0.06 0.00 -0.37 0.00 0.00 57.07 56.14 2amu s TYR 67 Cb 0.12 -1.69 -0.04 0.00 -0.40 0.00 0.00 41.96 39.94 2amu s TYR 67 CO 0.43 0.39 0.04 0.14 -1.57 0.00 0.00 175.55 174.97 2amu s VAL 68 N -2.80 3.97 -0.06 0.71 -7.23 -1.26 -4.33 120.40 109.40 2amu s VAL 68 Ca 0.35 -1.27 0.04 0.00 -1.81 0.00 0.00 61.98 59.29 2amu s VAL 68 Cb 0.10 -2.99 -0.00 0.00 0.56 0.00 0.00 36.38 34.04 2amu s VAL 68 CO 0.18 -0.08 -0.19 -0.31 -0.31 0.00 0.00 175.10 174.39 2amu s TYR 69 N -1.68 1.97 -0.55 2.82 2.02 0.15 -4.96 117.35 117.12 2amu s TYR 69 Ca 0.28 -0.66 -0.28 0.00 -0.37 0.00 0.00 57.07 56.04 2amu s TYR 69 Cb -0.10 -1.34 0.02 0.00 -0.40 0.00 0.00 41.96 40.14 2amu s TYR 69 CO 0.20 -0.25 1.35 -2.00 -1.57 0.00 0.00 175.55 173.28 2amu s GLU 70 N 0.20 3.39 0.09 -0.62 2.12 -1.26 -0.36 118.70 122.25 2amu s GLU 70 Ca -0.09 0.44 -0.18 0.00 0.36 0.00 0.00 54.97 55.49 2amu s GLU 70 Cb -0.14 -4.08 -0.07 0.00 0.26 0.00 0.00 34.13 30.09 2amu s GLU 70 CO 0.04 -1.83 1.57 0.28 -0.54 0.00 0.00 175.26 174.78 2amu h VAL 71 N 6.32 1.23 0.00 3.70 2.07 -1.02 -3.48 116.25 125.07 2amu h VAL 71 Ca -0.26 -0.78 0.00 0.00 0.82 0.00 0.00 66.70 66.48 2amu h VAL 71 Cb 1.08 1.23 0.00 0.00 -1.52 0.00 0.00 31.29 32.08 2amu h VAL 71 CO 1.17 0.25 0.00 0.61 0.02 0.00 0.00 177.57 179.62 2amu n GLY 72 N -0.47 0.38 3.14 2.17 0.00 -1.01 -4.97 105.19 104.43 2amu n GLY 72 Ca -0.03 -0.84 -0.29 0.00 0.00 0.00 0.00 46.02 44.87 2amu n GLY 72 CO 0.00 0.00 0.00 -1.60 0.00 0.00 0.00 173.32 171.72 2amu s ARG 73 N -2.00 2.43 -0.26 1.61 3.52 -1.26 -1.21 118.95 121.77 2amu s ARG 73 Ca 0.00 -0.68 0.01 0.00 -0.13 0.00 0.00 55.73 54.93 2amu s ARG 73 Cb 0.00 -1.90 0.07 0.00 -1.56 0.00 0.00 34.95 31.56 2amu s ARG 73 CO 0.00 0.13 -0.01 0.71 -0.81 0.00 0.00 175.30 175.33 2amu s TYR 74 N 0.42 2.45 -0.14 5.12 2.02 0.49 -5.00 117.35 122.72 2amu s TYR 74 Ca -0.16 -1.93 -0.11 0.00 -0.37 0.00 0.00 57.07 54.51 2amu s TYR 74 Cb -0.17 -1.80 -0.05 0.00 -0.40 0.00 0.00 41.96 39.54 2amu s TYR 74 CO 0.06 -0.82 0.21 -1.21 -1.57 0.00 0.00 175.55 172.23 2amu s GLU 75 N 1.37 3.93 -0.36 -0.62 2.02 -1.26 -1.95 118.70 121.83 2amu s GLU 75 Ca -0.00 -0.02 -0.05 0.00 0.02 0.00 0.00 54.97 54.91 2amu s GLU 75 Cb -0.19 -3.32 0.06 0.00 0.10 0.00 0.00 34.13 30.79 2amu s GLU 75 CO -0.10 0.49 0.13 -0.06 0.02 0.00 0.00 175.26 175.74 2amu s PHE 76 N -0.25 3.34 -0.61 1.61 0.08 -0.08 -4.99 117.98 117.09 2amu s PHE 76 Ca 0.15 -1.75 0.05 0.00 0.12 0.00 0.00 56.93 55.49 2amu s PHE 76 Cb -0.13 -2.57 0.03 0.00 -0.57 0.00 0.00 43.02 39.79 2amu s PHE 76 CO 0.03 -0.82 0.61 0.09 -0.10 0.00 0.00 175.22 175.03 2amu n ASN 77 N 4.74 1.28 -4.34 1.36 3.02 -1.26 -4.65 115.26 115.41 2amu n ASN 77 Ca -0.10 -1.14 -0.33 0.00 -0.03 0.00 0.00 54.58 52.97 2amu n ASN 77 Cb 0.43 0.14 -0.14 0.00 -0.61 0.00 0.00 39.78 39.60 2amu n ASN 77 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2amu s ALA 78 N -0.59 2.65 -0.29 5.41 0.00 -1.26 -5.00 121.76 122.68 2amu s ALA 78 Ca 0.06 -0.98 0.20 0.00 0.00 0.00 0.00 51.96 51.24 2amu s ALA 78 Cb 0.04 -1.34 0.48 0.00 0.00 0.00 0.00 23.12 22.31 2amu s ALA 78 CO 0.09 0.03 1.10 0.72 0.00 0.00 0.00 175.76 177.70 2amu n HIS 79 N 3.92 0.86 -1.01 0.00 8.25 -1.24 -0.38 115.22 125.62 2amu n HIS 79 Ca -0.18 -2.32 -0.00 0.00 -0.26 0.00 0.00 57.72 54.96 2amu n HIS 79 Cb 0.52 -0.09 -0.00 0.00 1.12 0.00 0.00 29.99 31.54 2amu n HIS 79 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2amu n GLY 80 N -0.49 0.38 3.75 -1.41 0.00 -0.99 -2.13 105.19 104.30 2amu n GLY 80 Ca 0.06 -0.05 -0.41 0.00 0.00 0.00 0.00 46.02 45.62 2amu n GLY 80 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2amu n GLU 81 N -1.80 2.33 -3.58 1.61 4.71 -1.26 -0.42 120.64 122.22 2amu n GLU 81 Ca -0.00 0.82 -0.12 0.00 -0.01 0.00 0.00 57.16 57.85 2amu n GLU 81 Cb 0.16 -2.58 -0.04 0.00 -1.01 0.00 0.00 31.44 27.97 2amu n GLU 81 CO 0.00 0.00 0.00 0.45 0.09 0.00 0.00 177.13 177.67 2amu s SER 82 N -0.36 -0.35 0.60 1.62 0.15 -1.12 -4.22 113.70 110.02 2amu s SER 82 Ca 0.58 -0.11 0.33 0.00 0.70 0.00 0.00 55.95 57.46 2amu s SER 82 Cb -0.48 0.50 1.92 0.00 -1.71 0.00 0.00 66.02 66.25 2amu s SER 82 CO 0.60 -0.82 2.26 -0.37 1.20 0.00 0.00 173.24 176.10 2amu h VAL 83 N 2.46 0.39 0.00 4.45 -1.51 -1.99 -1.42 116.25 118.64 2amu h VAL 83 Ca -0.33 -0.08 0.00 0.00 -1.23 0.00 0.00 66.70 65.06 2amu h VAL 83 Cb 1.25 1.06 0.00 0.00 -2.13 0.00 0.00 31.29 31.47 2amu h VAL 83 CO 0.43 0.02 0.00 1.56 -1.23 0.00 0.00 177.57 178.35 2amu h GLN 84 N 0.00 0.00 0.00 5.19 1.08 -1.95 -3.49 115.11 115.94 2amu h GLN 84 Ca -0.00 0.00 0.00 0.00 -1.45 0.00 0.00 58.65 57.20 2amu h GLN 84 Cb 0.06 0.00 0.00 0.00 -0.05 0.00 0.00 27.48 27.49 2amu h GLN 84 CO 0.00 0.00 0.00 0.41 -0.95 0.00 0.00 178.83 178.29 2amu n GLY 85 N 0.80 3.07 3.76 3.46 0.00 -0.53 -4.98 105.19 110.78 2amu n GLY 85 Ca 0.04 -1.82 -0.38 0.00 0.00 0.00 0.00 46.02 43.86 2amu n GLY 85 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 2amu s PRO 86 N -2.00 3.63 -2.19 1.61 0.04 -1.26 -2.78 135.00 132.04 2amu s PRO 86 Ca 0.00 1.92 0.00 0.00 0.04 0.00 0.00 61.00 62.96 2amu s PRO 86 Cb 0.00 -2.41 0.00 0.00 0.04 0.00 0.00 34.50 32.13 2amu s PRO 86 CO 0.00 -0.70 0.00 0.09 0.04 0.00 0.00 177.00 176.43 2amu n ASN 87 N -0.56 -5.47 -0.22 6.66 3.02 -0.40 -4.83 115.26 113.45 2amu n ASN 87 Ca 0.08 0.50 0.08 0.00 -0.03 0.00 0.00 54.58 55.21 2amu n ASN 87 Cb 0.47 -4.83 -0.04 0.00 -0.61 0.00 0.00 39.78 34.77 2amu n ASN 87 CO 0.00 0.00 0.00 -0.38 -2.62 0.00 0.00 177.26 174.26 2amu n ILE 88 N -2.42 0.00 -0.95 2.41 5.41 -0.71 -4.98 119.36 118.12 2amu n ILE 88 Ca -0.21 -0.23 -0.28 0.00 1.00 0.00 0.00 62.75 63.03 2amu n ILE 88 Cb 0.68 1.11 0.21 0.00 -0.71 0.00 0.00 39.64 40.93 2amu n ILE 88 CO 0.00 0.00 0.00 -0.83 0.00 0.00 0.00 176.55 175.72 2amu s GLY 89 N -2.23 1.55 0.05 7.39 0.00 0.44 -4.94 107.32 109.58 2amu s GLY 89 Ca 0.11 -0.31 0.23 0.00 0.00 0.00 0.00 44.72 44.75 2amu s GLY 89 CO 0.54 0.35 1.16 0.00 0.00 0.00 0.00 173.10 175.15 2amu n ALA 90 N -4.47 3.45 -3.32 3.20 0.00 -1.26 -4.81 120.51 113.30 2amu n ALA 90 Ca 0.04 -0.38 -0.13 0.00 0.00 0.00 0.00 53.44 52.98 2amu n ALA 90 Cb 0.56 -1.03 -0.11 0.00 0.00 0.00 0.00 19.45 18.87 2amu n ALA 90 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 177.50 178.04 2amu s VAL 91 N -3.13 -0.01 -0.04 0.00 0.11 -1.26 -5.07 120.40 111.00 2amu s VAL 91 Ca 0.06 0.03 0.02 0.00 -2.93 0.00 0.00 61.98 59.16 2amu s VAL 91 Cb 0.15 -0.45 0.01 0.00 -1.53 0.00 0.00 36.38 34.56 2amu s VAL 91 CO 0.77 0.01 -0.09 -0.31 -3.33 0.00 0.00 175.10 172.15 2amu s TYR 92 N 0.43 1.03 -0.27 1.54 1.51 -1.26 -2.36 117.35 117.98 2amu s TYR 92 Ca -0.02 -0.30 -0.09 0.00 -1.01 0.00 0.00 57.07 55.65 2amu s TYR 92 Cb -0.04 -0.78 -0.03 0.00 -0.11 0.00 0.00 41.96 41.00 2amu s TYR 92 CO -0.02 -0.16 0.12 0.99 -1.11 0.00 0.00 175.55 175.37 2amu s THR 93 N 0.48 4.68 0.34 -0.71 2.01 0.49 -4.97 115.64 117.95 2amu s THR 93 Ca -0.08 -0.11 -0.25 0.00 0.31 0.00 0.00 61.69 61.55 2amu s THR 93 Cb -0.12 -3.24 -0.10 0.00 0.01 0.00 0.00 72.50 69.05 2amu s THR 93 CO 0.01 0.26 0.95 -1.61 -0.69 0.00 0.00 174.62 173.54 2amu s GLU 94 N 1.66 4.51 -1.41 4.92 0.41 -1.26 -4.79 118.70 122.74 2amu s GLU 94 Ca 0.06 1.32 -0.10 0.00 -0.41 0.00 0.00 54.97 55.83 2amu s GLU 94 Cb -0.16 -2.70 0.07 0.00 -1.78 0.00 0.00 34.13 29.56 2amu s GLU 94 CO 0.06 0.21 2.27 -0.35 -0.49 0.00 0.00 175.26 176.96 2amu n PRO 95 N 0.36 3.54 -4.07 0.39 -0.04 -1.26 -4.81 135.00 129.12 2amu n PRO 95 Ca 0.03 -2.98 -0.14 0.00 -0.04 0.00 0.00 63.50 60.37 2amu n PRO 95 Cb 0.51 -2.97 -0.14 0.00 -0.04 0.00 0.00 33.50 30.85 2amu n PRO 95 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 2amu s THR 96 N 1.37 0.30 -0.05 0.52 -1.32 -1.26 -1.06 115.64 114.13 2amu s THR 96 Ca 0.50 -0.22 -0.08 0.00 -1.21 0.00 0.00 61.69 60.68 2amu s THR 96 Cb 0.14 -0.26 0.02 0.00 -1.51 0.00 0.00 72.50 70.88 2amu s THR 96 CO -0.05 0.04 0.21 0.54 -2.21 0.00 0.00 174.62 173.15 2amu s VAL 97 N -0.18 0.03 -0.20 5.08 0.11 -0.38 -5.01 120.40 119.85 2amu s VAL 97 Ca 0.00 -0.22 -0.03 0.00 -2.93 0.00 0.00 61.98 58.80 2amu s VAL 97 Cb -0.02 -0.37 -0.01 0.00 -1.53 0.00 0.00 36.38 34.45 2amu s VAL 97 CO -0.00 -0.12 -0.06 -0.89 -3.33 0.00 0.00 175.10 170.70 2amu s THR 98 N -0.40 3.37 0.20 5.04 2.01 -1.26 -1.24 115.64 123.36 2amu s THR 98 Ca -0.05 -0.51 0.09 0.00 0.31 0.00 0.00 61.69 61.53 2amu s THR 98 Cb -0.03 -2.51 -0.04 0.00 0.01 0.00 0.00 72.50 69.93 2amu s THR 98 CO 0.01 0.45 -0.08 0.28 -0.69 0.00 0.00 174.62 174.59 2amu s THR 99 N 1.19 3.23 -0.10 -0.82 -1.32 -0.27 -4.97 115.64 112.58 2amu s THR 99 Ca 0.02 -1.73 0.02 0.00 -1.21 0.00 0.00 61.69 58.79 2amu s THR 99 Cb -0.14 -2.63 0.01 0.00 -1.51 0.00 0.00 72.50 68.23 2amu s THR 99 CO -0.01 -0.17 -0.15 -0.69 -2.21 0.00 0.00 174.62 171.39 2amu s VAL 100 N -1.86 1.43 0.20 5.08 1.01 -1.26 -1.41 120.40 123.58 2amu s VAL 100 Ca 0.26 -0.61 0.08 0.00 0.00 0.00 0.00 61.98 61.72 2amu s VAL 100 Cb -0.08 -1.30 -0.04 0.00 0.00 0.00 0.00 36.38 34.95 2amu s VAL 100 CO 0.16 0.42 -0.16 0.68 0.00 0.00 0.00 175.10 176.20 2amu s VAL 101 N 0.89 1.84 -0.14 2.92 -7.23 -0.25 -4.91 120.40 113.53 2amu s VAL 101 Ca -0.09 -2.11 0.01 0.00 -1.81 0.00 0.00 61.98 57.98 2amu s VAL 101 Cb -0.15 -1.99 -0.00 0.00 0.56 0.00 0.00 36.38 34.80 2amu s VAL 101 CO 0.00 -0.46 -0.18 -0.54 -0.31 0.00 0.00 175.10 173.61 2amu s LYS 102 N -3.29 3.17 0.08 4.82 1.02 -1.26 -0.39 119.74 123.89 2amu s LYS 102 Ca 0.20 -0.79 0.07 0.00 0.02 0.00 0.00 55.97 55.48 2amu s LYS 102 Cb -0.03 -2.53 -0.04 0.00 -0.52 0.00 0.00 37.83 34.71 2amu s LYS 102 CO 0.08 0.06 -0.14 -0.51 -0.92 0.00 0.00 175.35 173.92 2amu s LEU 103 N 0.67 2.85 -0.01 3.17 1.43 -1.26 -4.89 118.68 120.64 2amu s LEU 103 Ca -0.09 -0.42 0.01 0.00 -1.03 0.00 0.00 54.13 52.61 2amu s LEU 103 Cb -0.16 -1.67 0.02 0.00 0.03 0.00 0.00 46.19 44.41 2amu s LEU 103 CO 0.02 0.21 0.89 -0.46 0.23 0.00 0.00 176.35 177.24 2amu n ASN 104 N 1.04 1.50 -3.71 2.29 0.23 -1.26 -0.63 115.26 114.71 2amu n ASN 104 Ca -0.15 -1.84 -0.14 0.00 -0.53 0.00 0.00 54.58 51.92 2amu n ASN 104 Cb 0.52 -0.04 -0.09 0.00 -2.08 0.00 0.00 39.78 38.10 2amu n ASN 104 CO 0.00 0.00 0.00 -0.60 -0.93 0.00 0.00 177.26 175.73 2amu s ARG 105 N -0.87 0.63 0.72 -3.83 3.52 -1.26 -5.00 118.95 112.86 2amu s ARG 105 Ca 0.02 0.32 -0.15 0.00 -0.13 0.00 0.00 55.73 55.79 2amu s ARG 105 Cb 0.02 0.30 0.03 0.00 -1.56 0.00 0.00 34.95 33.74 2amu s ARG 105 CO 0.00 -0.13 1.18 -1.12 -0.81 0.00 0.00 175.30 174.42 2amu s SER 106 N -0.43 4.40 0.00 -2.12 0.01 -1.26 -4.67 113.70 109.63 2amu s SER 106 Ca -0.06 2.26 0.00 0.00 1.31 0.00 0.00 55.95 59.46 2amu s SER 106 Cb -0.03 -2.58 0.00 0.00 0.21 0.00 0.00 66.02 63.62 2amu s SER 106 CO 0.03 -2.12 0.00 0.61 0.41 0.00 0.00 173.24 172.17 2amu n GLY 107 N 0.15 1.30 3.07 3.44 0.00 -0.04 -1.32 105.19 111.79 2amu n GLY 107 Ca 0.13 -0.49 -0.27 0.00 0.00 0.00 0.00 46.02 45.39 2amu n GLY 107 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 2amu s THR 108 N -1.70 1.41 -0.13 2.61 2.01 -0.07 -1.09 115.64 118.68 2amu s THR 108 Ca 0.00 -0.62 -0.26 0.00 0.31 0.00 0.00 61.69 61.12 2amu s THR 108 Cb 0.00 -1.28 -0.02 0.00 0.01 0.00 0.00 72.50 71.22 2amu s THR 108 CO 0.00 0.42 0.85 -0.63 -0.69 0.00 0.00 174.62 174.57 2amu s ILE 109 N 0.73 4.89 -0.16 1.82 1.01 0.39 -1.19 121.20 128.69 2amu s ILE 109 Ca -0.12 1.71 0.01 0.00 0.00 0.00 0.00 60.65 62.24 2amu s ILE 109 Cb -0.16 -4.17 0.00 0.00 0.01 0.00 0.00 42.46 38.15 2amu s ILE 109 CO 0.03 0.07 -0.17 -0.63 0.00 0.00 0.00 174.94 174.23 2amu s ILE 110 N 1.82 2.45 -0.14 2.92 1.01 0.36 -0.73 121.20 128.88 2amu s ILE 110 Ca 0.41 -0.84 -0.04 0.00 0.00 0.00 0.00 60.65 60.18 2amu s ILE 110 Cb -0.17 -2.02 -0.03 0.00 0.01 0.00 0.00 42.46 40.24 2amu s ILE 110 CO 0.16 0.52 0.02 0.00 0.00 0.00 0.00 174.94 175.64 2amu s ALA 111 N 0.89 3.29 -0.05 9.38 0.00 0.10 0.10 121.76 135.47 2amu s ALA 111 Ca -0.04 -0.78 0.03 0.00 0.00 0.00 0.00 51.96 51.17 2amu s ALA 111 Cb -0.15 -1.68 0.00 0.00 0.00 0.00 0.00 23.12 21.30 2amu s ALA 111 CO -0.02 0.36 -0.15 -1.17 0.00 0.00 0.00 175.76 174.78 2amu s LEU 112 N -0.14 1.83 0.11 0.00 2.96 -0.33 -0.98 118.68 122.12 2amu s LEU 112 Ca 0.05 -0.32 0.03 0.00 -0.22 0.00 0.00 54.13 53.67 2amu s LEU 112 Cb -0.12 -0.89 -0.04 0.00 0.50 0.00 0.00 46.19 45.63 2amu s LEU 112 CO 0.02 0.11 -0.09 -0.94 -1.32 0.00 0.00 176.35 174.13 2amu s SER 113 N 0.26 1.41 -0.08 3.68 1.04 0.06 -0.19 113.70 119.90 2amu s SER 113 Ca -0.08 -0.95 0.00 0.00 0.48 0.00 0.00 55.95 55.40 2amu s SER 113 Cb -0.13 0.04 0.02 0.00 0.10 0.00 0.00 66.02 66.06 2amu s SER 113 CO 0.03 -0.37 -0.05 -0.47 0.98 0.00 0.00 173.24 173.35 2amu s TYR 114 N -3.20 1.07 -0.12 5.02 5.04 -0.89 -0.98 117.35 123.28 2amu s TYR 114 Ca 0.11 -0.42 -0.07 0.00 -2.44 0.00 0.00 57.07 54.25 2amu s TYR 114 Cb 0.02 -0.95 -0.04 0.00 0.35 0.00 0.00 41.96 41.34 2amu s TYR 114 CO -0.02 -0.35 0.15 0.00 -1.34 0.00 0.00 175.55 173.99 2amu h ASN 116 N 5.04 0.00 0.00 0.00 -1.07 -1.60 -2.99 115.58 114.96 2amu h ASN 116 Ca -0.54 0.00 0.00 0.00 0.07 0.00 0.00 56.30 55.83 2amu h ASN 116 Cb 1.23 0.00 0.00 0.00 -2.07 0.00 0.00 38.32 37.48 2amu h ASN 116 CO 0.59 0.00 -0.20 2.30 0.07 0.00 0.00 177.43 180.19 2amu n ILE 117 N -2.96 0.00 -1.07 6.14 -5.35 -1.26 -4.83 119.36 110.03 2amu n ILE 117 Ca -0.03 -0.20 0.10 0.00 -0.27 0.00 0.00 62.75 62.35 2amu n ILE 117 Cb 0.20 0.77 0.15 0.00 -1.74 0.00 0.00 39.64 39.02 2amu n ILE 117 CO 0.00 0.00 0.00 1.41 -1.76 0.00 0.00 176.55 176.20 2amu n HIS 118 N -0.70 0.09 -4.64 4.28 8.25 -1.22 -5.10 115.22 116.18 2amu n HIS 118 Ca 0.00 -1.00 0.00 0.00 -0.26 0.00 0.00 57.72 56.46 2amu n HIS 118 Cb 0.00 -0.17 0.00 0.00 1.12 0.00 0.00 29.99 30.94 2amu n HIS 118 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 2amu n GLY 119 N -1.35 0.35 3.88 -1.41 0.00 -1.13 -4.75 105.19 100.78 2amu n GLY 119 Ca 0.17 -0.87 -0.34 0.00 0.00 0.00 0.00 46.02 44.98 2amu n GLY 119 CO 0.00 0.00 0.00 1.08 0.00 0.00 0.00 173.32 174.40 2amu s LEU 120 N 0.00 4.31 -0.01 0.99 1.43 -1.26 -0.47 118.68 123.67 2amu s LEU 120 Ca 0.00 0.36 -0.06 0.00 -1.03 0.00 0.00 54.13 53.39 2amu s LEU 120 Cb 0.00 -2.42 0.00 0.00 0.03 0.00 0.00 46.19 43.81 2amu s LEU 120 CO 0.00 0.31 0.13 0.26 0.23 0.00 0.00 176.35 177.27 2amu s TRP 121 N -1.22 0.00 0.05 0.29 0.52 -0.15 -1.75 118.94 116.68 2amu s TRP 121 Ca 0.23 -0.02 -0.04 0.00 0.02 0.00 0.00 56.10 56.30 2amu s TRP 121 Cb -0.12 -0.03 -0.02 0.00 -1.15 0.00 0.00 33.47 32.14 2amu s TRP 121 CO 0.14 -0.22 0.05 -1.83 0.02 0.00 0.00 176.95 175.10 2amu s GLU 122 N -1.00 0.64 0.29 4.98 -1.05 -0.31 -0.76 118.70 121.50 2amu s GLU 122 Ca -0.11 -1.02 -0.09 0.00 -0.15 0.00 0.00 54.97 53.60 2amu s GLU 122 Cb -0.06 0.24 0.00 0.00 -0.44 0.00 0.00 34.13 33.87 2amu s GLU 122 CO 0.01 -0.15 0.49 -1.54 0.95 0.00 0.00 175.26 175.02 2amu s SER 123 N -2.65 0.26 0.14 0.83 1.04 -0.15 -4.55 113.70 108.62 2amu s SER 123 Ca 0.03 -1.16 -0.16 0.00 0.48 0.00 0.00 55.95 55.14 2amu s SER 123 Cb 0.04 0.63 0.03 0.00 0.10 0.00 0.00 66.02 66.82 2amu s SER 123 CO -0.09 -1.23 0.43 -0.94 0.98 0.00 0.00 173.24 172.39 2amu s SER 124 N -3.10 -0.24 -0.23 7.02 1.04 -1.26 -0.72 113.70 116.21 2amu s SER 124 Ca 0.25 -0.37 -0.17 0.00 0.48 0.00 0.00 55.95 56.14 2amu s SER 124 Cb -0.01 0.50 0.06 0.00 0.10 0.00 0.00 66.02 66.68 2amu s SER 124 CO 0.13 -0.90 0.58 -1.58 0.98 0.00 0.00 173.24 172.45 2amu s GLN 125 N -3.83 0.64 0.40 4.02 0.74 0.09 -4.99 119.66 116.73 2amu s GLN 125 Ca 0.05 0.92 -0.24 0.00 0.05 0.00 0.00 55.36 56.14 2amu s GLN 125 Cb 0.01 0.22 -0.09 0.00 1.10 0.00 0.00 33.01 34.25 2amu s GLN 125 CO -0.09 -0.11 1.05 0.21 -0.55 0.00 0.00 175.29 175.79 2amu s LYS 126 N 0.85 4.16 -0.04 1.67 2.47 -1.26 -0.46 119.74 127.13 2amu s LYS 126 Ca -0.04 1.50 0.01 0.00 -1.56 0.00 0.00 55.97 55.87 2amu s LYS 126 Cb -0.05 -2.53 0.02 0.00 -1.46 0.00 0.00 37.83 33.81 2amu s LYS 126 CO -0.07 -0.14 -0.04 -1.50 0.16 0.00 0.00 175.35 173.76 2amu s ILE 127 N -1.68 0.49 -0.14 5.43 2.07 -0.25 -4.82 121.20 122.30 2amu s ILE 127 Ca 0.58 -0.09 -0.10 0.00 -1.41 0.00 0.00 60.65 59.62 2amu s ILE 127 Cb -0.22 -0.53 -0.05 0.00 0.13 0.00 0.00 42.46 41.80 2amu s ILE 127 CO 0.27 0.22 0.20 -0.89 -1.91 0.00 0.00 174.94 172.83 2amu s THR 128 N 0.96 5.38 0.01 4.00 2.01 -0.35 -0.86 115.64 126.80 2amu s THR 128 Ca -0.10 0.34 0.04 0.00 0.31 0.00 0.00 61.69 62.28 2amu s THR 128 Cb -0.14 -3.50 -0.03 0.00 0.01 0.00 0.00 72.50 68.83 2amu s THR 128 CO -0.00 0.51 -0.11 -0.69 -0.69 0.00 0.00 174.62 173.64 2amu s VAL 129 N -0.27 3.35 0.17 3.82 1.01 -1.26 -0.80 120.40 126.42 2amu s VAL 129 Ca 0.14 -0.87 0.02 0.00 0.00 0.00 0.00 61.98 61.26 2amu s VAL 129 Cb -0.12 -2.43 -0.05 0.00 0.00 0.00 0.00 36.38 33.78 2amu s VAL 129 CO 0.03 0.40 0.01 -1.83 0.00 0.00 0.00 175.10 173.71 2amu s GLU 130 N -1.34 1.10 0.00 2.72 -1.05 -0.41 -4.65 118.70 115.07 2amu s GLU 130 Ca 0.16 -1.53 0.08 0.00 -0.15 0.00 0.00 54.97 53.53 2amu s GLU 130 Cb -0.11 -0.24 0.50 0.00 -0.44 0.00 0.00 34.13 33.84 2amu s GLU 130 CO 0.06 -0.14 0.95 0.39 0.95 0.00 0.00 175.26 177.47