#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y12 s VAL 3 N 0.00 2.91 0.63 0.00 -7.23 -1.26 -4.00 120.40 111.45 1y12 s VAL 3 Ca 0.00 0.58 0.04 0.00 -1.81 0.00 0.00 61.98 60.78 1y12 s VAL 3 Cb 0.00 -3.24 0.10 0.00 0.56 0.00 0.00 36.38 33.80 1y12 s VAL 3 CO 0.00 -0.12 0.88 -1.81 -0.31 0.00 0.00 175.10 173.74 1y12 s ASP 4 N -1.66 4.78 0.00 4.85 1.01 -0.05 -4.90 116.67 120.70 1y12 s ASP 4 Ca 0.74 -0.51 0.00 0.00 0.71 0.00 0.00 52.55 53.49 1y12 s ASP 4 Cb -0.27 -0.01 0.00 0.00 1.01 0.00 0.00 42.92 43.65 1y12 s ASP 4 CO 0.30 -1.55 0.00 0.49 0.21 0.00 0.00 175.17 174.62 1y12 n PHE 6 N -2.52 0.00 -4.05 4.23 3.72 -0.39 -0.39 117.46 118.07 1y12 n PHE 6 Ca 0.14 0.00 -0.16 0.00 -0.05 0.00 0.00 57.45 57.38 1y12 n PHE 6 Cb 0.61 0.00 -0.15 0.00 -0.94 0.00 0.00 39.48 38.99 1y12 n PHE 6 CO 0.00 0.00 0.00 -1.50 -0.05 0.00 0.00 176.76 175.21 1y12 s ILE 7 N -2.00 0.30 -0.26 4.37 2.07 -0.15 -0.56 121.20 124.97 1y12 s ILE 7 Ca 0.00 -0.07 -0.03 0.00 -1.41 0.00 0.00 60.65 59.13 1y12 s ILE 7 Cb 0.00 -0.31 0.02 0.00 0.13 0.00 0.00 42.46 42.29 1y12 s ILE 7 CO 0.00 0.13 -0.02 -0.75 -1.91 0.00 0.00 174.94 172.39 1y12 s LYS 8 N 0.45 2.97 -0.27 3.50 2.20 -0.36 -0.94 119.74 127.29 1y12 s LYS 8 Ca -0.05 -0.90 -0.04 0.00 -0.36 0.00 0.00 55.97 54.62 1y12 s LYS 8 Cb -0.08 -3.10 0.01 0.00 -1.51 0.00 0.00 37.83 33.16 1y12 s LYS 8 CO -0.01 -0.39 0.01 0.42 -0.36 0.00 0.00 175.35 175.03 1y12 s ILE 9 N 1.39 3.49 0.00 5.43 1.01 -1.26 -0.32 121.20 130.94 1y12 s ILE 9 Ca 0.02 -0.78 0.00 0.00 0.00 0.00 0.00 60.65 59.88 1y12 s ILE 9 Cb -0.16 -2.76 0.00 0.00 0.01 0.00 0.00 42.46 39.54 1y12 s ILE 9 CO -0.02 0.17 0.00 0.61 0.00 0.00 0.00 174.94 175.70 1y12 n GLY 10 N 4.78 2.89 1.39 6.18 0.00 -0.06 -1.05 105.19 119.33 1y12 n GLY 10 Ca -0.16 -0.11 0.08 0.00 0.00 0.00 0.00 46.02 45.83 1y12 n GLY 10 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1y12 n ASP 11 N 2.26 4.66 -4.70 1.61 8.00 -1.26 -4.99 116.55 122.13 1y12 n ASP 11 Ca 0.00 -2.74 -0.42 0.00 0.71 0.00 0.00 54.79 52.34 1y12 n ASP 11 Cb 0.00 -0.57 -0.03 0.00 -0.02 0.00 0.00 41.12 40.50 1y12 n ASP 11 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1y12 s VAL 12 N -2.37 3.51 -0.14 2.53 1.01 -0.22 -4.99 120.40 119.74 1y12 s VAL 12 Ca 0.47 0.99 -0.21 0.00 0.00 0.00 0.00 61.98 63.23 1y12 s VAL 12 Cb 0.34 -3.63 -0.03 0.00 0.00 0.00 0.00 36.38 33.06 1y12 s VAL 12 CO 0.16 0.03 0.62 -0.54 0.00 0.00 0.00 175.10 175.37 1y12 s LYS 13 N 1.95 4.30 0.00 2.72 -0.14 -1.26 -4.54 119.74 122.77 1y12 s LYS 13 Ca 0.65 0.66 0.00 0.00 -1.36 0.00 0.00 55.97 55.92 1y12 s LYS 13 Cb -0.34 -3.51 0.00 0.00 -1.68 0.00 0.00 37.83 32.30 1y12 s LYS 13 CO 0.28 -0.07 0.00 0.41 -0.76 0.00 0.00 175.35 175.21 1y12 n GLY 14 N 3.48 1.70 0.31 -3.33 0.00 -0.33 -3.34 105.19 103.68 1y12 n GLY 14 Ca -0.02 -2.02 0.09 0.00 0.00 0.00 0.00 46.02 44.07 1y12 n GLY 14 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 1y12 n GLU 15 N -0.15 1.67 -1.72 1.61 1.02 -1.08 -4.44 120.64 117.56 1y12 n GLU 15 Ca 0.00 -2.70 -0.43 0.00 -0.02 0.00 0.00 57.16 54.02 1y12 n GLU 15 Cb 0.00 -1.59 -0.02 0.00 -0.02 0.00 0.00 31.44 29.81 1y12 n GLU 15 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1y12 n SER 16 N -1.21 3.33 -1.11 1.62 2.88 -0.68 -4.80 113.62 113.65 1y12 n SER 16 Ca 0.18 1.16 0.09 0.00 -1.33 0.00 0.00 58.87 58.97 1y12 n SER 16 Cb 0.71 -1.53 0.27 0.00 -0.75 0.00 0.00 64.21 62.91 1y12 n SER 16 CO 0.00 0.00 0.00 0.29 -1.23 0.00 0.00 175.04 174.10 1y12 n LYS 17 N 1.70 3.10 -1.85 -1.46 5.02 -1.26 -1.32 118.16 122.08 1y12 n LYS 17 Ca 0.08 -2.54 -0.41 0.00 -2.02 0.00 0.00 58.31 53.43 1y12 n LYS 17 Cb 0.35 -1.59 -0.00 0.00 -0.02 0.00 0.00 35.03 33.77 1y12 n LYS 17 CO 0.00 0.00 0.00 0.34 -0.52 0.00 0.00 177.40 177.22 1y12 s ASP 18 N -1.09 6.41 0.19 4.39 2.15 -1.26 -4.89 116.67 122.57 1y12 s ASP 18 Ca 0.40 2.99 -0.12 0.00 0.43 0.00 0.00 52.55 56.25 1y12 s ASP 18 Cb 0.24 -2.67 0.15 0.00 -0.30 0.00 0.00 42.92 40.34 1y12 s ASP 18 CO 0.22 -0.82 1.81 0.50 -0.17 0.00 0.00 175.17 176.70 1y12 h LYS 19 N 3.05 0.61 0.00 4.34 1.63 -1.99 -0.91 116.57 123.29 1y12 h LYS 19 Ca -0.51 -0.04 0.00 0.00 -0.85 0.00 0.00 60.65 59.26 1y12 h LYS 19 Cb 1.24 -0.14 0.00 0.00 -0.60 0.00 0.00 32.23 32.73 1y12 h LYS 19 CO 0.64 0.40 -1.87 0.25 -3.45 0.00 0.00 179.45 175.43 1y12 n THR 20 N -4.80 0.00 -1.40 1.00 -2.24 -1.26 -4.32 114.28 101.26 1y12 n THR 20 Ca 0.05 -0.44 -0.16 0.00 -2.27 0.00 0.00 64.05 61.24 1y12 n THR 20 Cb 0.11 0.09 0.17 0.00 -2.10 0.00 0.00 70.33 68.60 1y12 n THR 20 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1y12 n HIS 21 N -2.16 2.14 -1.59 4.78 8.25 -1.22 -5.04 115.22 120.39 1y12 n HIS 21 Ca -0.03 -1.88 -0.52 0.00 -0.26 0.00 0.00 57.72 55.02 1y12 n HIS 21 Cb 0.51 -0.75 -0.06 0.00 1.12 0.00 0.00 29.99 30.81 1y12 n HIS 21 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1y12 n ALA 22 N -1.09 -0.96 -1.70 -1.41 0.00 -0.35 -1.83 120.51 113.17 1y12 n ALA 22 Ca 0.47 0.52 -0.16 0.00 0.00 0.00 0.00 53.44 54.26 1y12 n ALA 22 Cb 1.24 -2.08 -0.05 0.00 0.00 0.00 0.00 19.45 18.56 1y12 n ALA 22 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1y12 n GLU 23 N 2.51 -1.19 -1.72 0.00 1.02 -0.44 -4.94 120.64 115.89 1y12 n GLU 23 Ca 0.18 1.01 -0.14 0.00 -0.02 0.00 0.00 57.16 58.19 1y12 n GLU 23 Cb 0.19 -5.26 0.07 0.00 -0.02 0.00 0.00 31.44 26.42 1y12 n GLU 23 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 1y12 n GLU 24 N -2.54 0.12 -3.48 3.49 1.02 -0.76 -1.19 120.64 117.29 1y12 n GLU 24 Ca -0.17 -1.57 -0.37 0.00 -0.02 0.00 0.00 57.16 55.02 1y12 n GLU 24 Cb 0.57 -0.42 -0.08 0.00 -0.02 0.00 0.00 31.44 31.49 1y12 n GLU 24 CO 0.00 0.00 0.00 0.42 1.18 0.00 0.00 177.13 178.73 1y12 s ILE 25 N -1.80 5.27 0.08 -3.67 1.01 -0.12 -1.69 121.20 120.28 1y12 s ILE 25 Ca 0.39 0.58 -0.31 0.00 0.00 0.00 0.00 60.65 61.31 1y12 s ILE 25 Cb -0.02 -3.66 -0.08 0.00 0.01 0.00 0.00 42.46 38.71 1y12 s ILE 25 CO 0.26 0.32 1.54 -1.81 0.00 0.00 0.00 174.94 175.26 1y12 s ASP 26 N 0.80 6.69 -0.23 3.58 1.01 -1.26 -0.98 116.67 126.27 1y12 s ASP 26 Ca 0.17 2.41 -0.08 0.00 0.71 0.00 0.00 52.55 55.75 1y12 s ASP 26 Cb -0.14 -2.57 -0.04 0.00 1.01 0.00 0.00 42.92 41.18 1y12 s ASP 26 CO 0.06 -0.80 0.09 -0.69 0.21 0.00 0.00 175.17 174.03 1y12 s VAL 27 N 2.08 4.64 -0.11 -1.27 1.01 -1.26 -4.28 120.40 121.21 1y12 s VAL 27 Ca 0.70 -0.07 0.17 0.00 0.00 0.00 0.00 61.98 62.78 1y12 s VAL 27 Cb -0.38 -3.15 -0.17 0.00 0.00 0.00 0.00 36.38 32.67 1y12 s VAL 27 CO 0.31 0.36 0.71 0.18 0.00 0.00 0.00 175.10 176.65 1y12 n LEU 28 N 4.50 0.73 -3.53 3.92 4.77 0.77 -4.74 117.00 123.43 1y12 n LEU 28 Ca -0.16 0.32 -0.09 0.00 -0.03 0.00 0.00 56.01 56.05 1y12 n LEU 28 Cb 0.52 0.13 -0.03 0.00 -2.33 0.00 0.00 43.42 41.70 1y12 n LEU 28 CO 0.33 0.20 0.71 0.00 -1.33 0.00 0.00 177.39 177.30 1y12 s ALA 29 N -2.87 -1.86 0.10 -1.18 0.00 -1.24 -4.96 121.76 109.75 1y12 s ALA 29 Ca -0.04 1.20 -0.17 0.00 0.00 0.00 0.00 51.96 52.95 1y12 s ALA 29 Cb 0.09 0.08 0.04 0.00 0.00 0.00 0.00 23.12 23.32 1y12 s ALA 29 CO 0.82 -0.57 0.42 1.67 0.00 0.00 0.00 175.76 178.10 1y12 s TRP 30 N -2.48 -0.25 -0.00 0.00 1.48 -1.26 -0.38 118.94 116.06 1y12 s TRP 30 Ca 0.03 0.04 -0.14 0.00 -1.06 0.00 0.00 56.10 54.97 1y12 s TRP 30 Cb -0.01 0.26 0.02 0.00 -1.16 0.00 0.00 33.47 32.58 1y12 s TRP 30 CO -0.05 -0.66 0.29 -1.54 -4.06 0.00 0.00 176.95 170.92 1y12 s SER 31 N -2.52 -0.15 0.09 -2.66 1.04 0.10 -4.98 113.70 104.62 1y12 s SER 31 Ca -0.00 -0.00 -0.25 0.00 0.48 0.00 0.00 55.95 56.17 1y12 s SER 31 Cb 0.01 0.30 0.08 0.00 0.10 0.00 0.00 66.02 66.52 1y12 s SER 31 CO -0.09 -0.47 0.72 0.86 0.98 0.00 0.00 173.24 175.25 1y12 s TRP 32 N -1.54 -0.46 0.00 5.02 -0.00 -1.26 -1.35 118.94 119.36 1y12 s TRP 32 Ca -0.12 0.28 0.00 0.00 -0.00 0.00 0.00 56.10 56.26 1y12 s TRP 32 Cb -0.05 0.55 0.00 0.00 -0.00 0.00 0.00 33.47 33.97 1y12 s TRP 32 CO 0.03 -0.72 0.00 0.41 -0.00 0.00 0.00 176.95 176.67 1y12 n GLY 33 N -0.32 1.53 3.54 5.86 0.00 -1.26 -5.07 105.19 109.47 1y12 n GLY 33 Ca -0.13 -0.85 -0.08 0.00 0.00 0.00 0.00 46.02 44.96 1y12 n GLY 33 CO 0.00 0.00 0.00 -1.35 0.00 0.00 0.00 173.32 171.97 1y12 s SER 35 N -0.05 -0.31 -0.08 1.61 1.04 -0.49 -1.16 113.70 114.26 1y12 s SER 35 Ca 0.00 0.10 0.02 0.00 0.48 0.00 0.00 55.95 56.55 1y12 s SER 35 Cb 0.00 0.31 0.01 0.00 0.10 0.00 0.00 66.02 66.44 1y12 s SER 35 CO 0.00 -0.46 -0.14 -1.58 0.98 0.00 0.00 173.24 172.03 1y12 s GLN 36 N -2.46 2.00 0.00 4.02 2.00 -1.26 -0.05 119.66 123.91 1y12 s GLN 36 Ca 0.04 -0.51 0.26 0.00 -2.00 0.00 0.00 55.36 53.16 1y12 s GLN 36 Cb -0.01 -1.64 0.75 0.00 0.80 0.00 0.00 33.01 32.91 1y12 s GLN 36 CO -0.06 0.03 1.57 -1.13 -0.50 0.00 0.00 175.29 175.20 1y12 n SER 37 N 3.87 0.55 -4.59 6.67 3.41 -0.65 -4.94 113.62 117.94 1y12 n SER 37 Ca -0.21 -0.34 -0.34 0.00 -0.26 0.00 0.00 58.87 57.72 1y12 n SER 37 Cb 0.52 0.09 0.12 0.00 -0.26 0.00 0.00 64.21 64.68 1y12 n SER 37 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1y12 n GLY 38 N 1.44 -0.76 0.00 5.00 0.00 -1.26 -4.70 105.19 104.90 1y12 n GLY 38 Ca 0.08 -0.56 0.00 0.00 0.00 0.00 0.00 46.02 45.55 1y12 n GLY 38 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1y12 n SER 39 N -2.46 0.41 -4.12 1.61 2.88 0.17 -4.91 113.62 107.21 1y12 n SER 39 Ca 0.11 -0.55 -0.34 0.00 -1.33 0.00 0.00 58.87 56.76 1y12 n SER 39 Cb 0.51 0.00 -0.01 0.00 -0.75 0.00 0.00 64.21 63.96 1y12 n SER 39 CO 0.00 0.00 0.00 1.41 -1.23 0.00 0.00 175.04 175.22 1y12 n HIS 41 N 0.00 -1.89 -1.93 0.66 8.25 -1.26 -4.11 115.22 114.94 1y12 n HIS 41 Ca 0.00 0.82 0.00 0.00 -0.26 0.00 0.00 57.72 58.28 1y12 n HIS 41 Cb 0.00 -3.20 0.00 0.00 1.12 0.00 0.00 29.99 27.91 1y12 n HIS 41 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1y12 n GLY 43 N -1.46 -0.15 3.05 -1.41 0.00 -1.26 -5.12 105.19 98.85 1y12 n GLY 43 Ca 0.07 -1.58 0.00 0.00 0.00 0.00 0.00 46.02 44.51 1y12 n GLY 43 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1y12 n GLY 44 N 0.00 0.62 0.54 -0.02 0.00 -1.26 -4.28 105.19 100.79 1y12 n GLY 44 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.02 1y12 n GLY 44 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1y12 n GLY 45 N -1.96 0.49 1.82 -0.02 0.00 -1.26 -5.21 105.19 99.06 1y12 n GLY 45 Ca 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 46.02 45.76 1y12 n GLY 45 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1y12 n GLY 47 N -0.51 0.00 3.74 -0.02 0.00 -1.26 -5.20 105.19 101.94 1y12 n GLY 47 Ca 0.00 0.00 -0.41 0.00 0.00 0.00 0.00 46.02 45.61 1y12 n GLY 47 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1y12 s ALA 48 N 0.43 3.38 0.00 4.61 0.00 -1.26 -0.65 121.76 128.27 1y12 s ALA 48 Ca 0.00 0.83 0.00 0.00 0.00 0.00 0.00 51.96 52.79 1y12 s ALA 48 Cb 0.00 -3.35 0.00 0.00 0.00 0.00 0.00 23.12 19.77 1y12 s ALA 48 CO 0.00 -0.21 0.00 0.41 0.00 0.00 0.00 175.76 175.96 1y12 n GLY 49 N 1.94 5.79 3.15 0.00 0.00 -1.26 -4.80 105.19 110.01 1y12 n GLY 49 Ca 0.02 -1.53 -0.10 0.00 0.00 0.00 0.00 46.02 44.41 1y12 n GLY 49 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1y12 s LYS 50 N 1.38 0.77 0.17 1.61 -2.85 -1.26 -4.74 119.74 114.82 1y12 s LYS 50 Ca 0.00 -1.28 -0.26 0.00 -1.00 0.00 0.00 55.97 53.43 1y12 s LYS 50 Cb 0.00 -0.12 -0.08 0.00 -2.06 0.00 0.00 37.83 35.57 1y12 s LYS 50 CO 0.00 -0.03 0.81 0.54 0.10 0.00 0.00 175.35 176.76 1y12 s VAL 51 N -3.56 4.34 -0.24 1.79 0.11 -1.26 -1.63 120.40 119.96 1y12 s VAL 51 Ca 0.09 1.77 -0.05 0.00 -2.93 0.00 0.00 61.98 60.87 1y12 s VAL 51 Cb 0.05 -4.17 -0.01 0.00 -1.53 0.00 0.00 36.38 30.72 1y12 s VAL 51 CO -0.06 0.50 -0.01 0.21 -3.33 0.00 0.00 175.10 172.42 1y12 s ASN 52 N -1.05 4.55 -0.22 3.54 2.47 0.93 -4.98 114.94 120.17 1y12 s ASN 52 Ca 0.37 -0.41 -0.10 0.00 0.42 0.00 0.00 52.86 53.14 1y12 s ASN 52 Cb -0.23 -1.79 -0.05 0.00 -1.45 0.00 0.00 41.25 37.73 1y12 s ASN 52 CO 0.27 -0.05 0.13 -0.69 -3.72 0.00 0.00 177.10 173.05 1y12 s VAL 53 N 1.50 5.20 0.68 -5.21 1.01 -1.26 -1.40 120.40 120.93 1y12 s VAL 53 Ca 0.05 0.12 -0.11 0.00 0.00 0.00 0.00 61.98 62.05 1y12 s VAL 53 Cb -0.15 -3.41 -0.00 0.00 0.00 0.00 0.00 36.38 32.83 1y12 s VAL 53 CO -0.01 0.38 1.06 -1.10 0.00 0.00 0.00 175.10 175.42 1y12 s GLN 54 N 0.86 3.05 0.64 2.72 -0.21 -0.31 -5.04 119.66 121.38 1y12 s GLN 54 Ca 0.07 0.89 -0.18 0.00 0.02 0.00 0.00 55.36 56.16 1y12 s GLN 54 Cb -0.13 -2.01 -0.01 0.00 1.00 0.00 0.00 33.01 31.86 1y12 s GLN 54 CO 0.03 -1.00 1.23 -0.51 -2.12 0.00 0.00 175.29 172.92 1y12 s ASP 55 N -3.89 4.78 -0.12 5.90 1.11 -1.26 -4.71 116.67 118.48 1y12 s ASP 55 Ca 0.57 2.45 -0.19 0.00 0.18 0.00 0.00 52.55 55.57 1y12 s ASP 55 Cb -0.13 -2.60 -0.04 0.00 1.07 0.00 0.00 42.92 41.21 1y12 s ASP 55 CO 0.55 -1.87 0.51 -0.22 1.18 0.00 0.00 175.17 175.31 1y12 s LEU 56 N -4.42 4.27 -0.09 1.23 0.20 -0.49 -4.63 118.68 114.76 1y12 s LEU 56 Ca 0.78 0.85 -0.03 0.00 0.69 0.00 0.00 54.13 56.42 1y12 s LEU 56 Cb -0.32 -2.74 -0.03 0.00 -0.43 0.00 0.00 46.19 42.66 1y12 s LEU 56 CO 0.38 -0.02 0.03 -0.44 -0.29 0.00 0.00 176.35 176.00 1y12 s SER 57 N 0.68 5.45 0.05 3.68 0.01 -0.45 -0.38 113.70 122.73 1y12 s SER 57 Ca 0.27 0.20 -0.06 0.00 1.31 0.00 0.00 55.95 57.68 1y12 s SER 57 Cb -0.15 -1.58 -0.01 0.00 0.21 0.00 0.00 66.02 64.48 1y12 s SER 57 CO 0.11 0.38 0.10 0.72 0.41 0.00 0.00 173.24 174.97 1y12 s PHE 58 N -0.92 0.22 -0.08 2.43 -0.12 -0.28 -0.73 117.98 118.51 1y12 s PHE 58 Ca 0.14 -0.58 0.00 0.00 -0.05 0.00 0.00 56.93 56.45 1y12 s PHE 58 Cb -0.11 -0.15 -0.03 0.00 -0.63 0.00 0.00 43.02 42.09 1y12 s PHE 58 CO 0.03 -0.40 -0.07 0.99 -0.05 0.00 0.00 175.22 175.72 1y12 s THR 59 N -3.00 3.69 0.13 -4.49 2.01 0.49 -0.96 115.64 113.51 1y12 s THR 59 Ca -0.02 -0.48 -0.03 0.00 0.31 0.00 0.00 61.69 61.48 1y12 s THR 59 Cb 0.01 -2.52 -0.03 0.00 0.01 0.00 0.00 72.50 69.97 1y12 s THR 59 CO -0.06 0.59 0.11 -1.59 -0.69 0.00 0.00 174.62 172.97 1y12 s LYS 60 N -0.69 0.95 0.36 4.92 -2.85 -0.60 -0.16 119.74 121.68 1y12 s LYS 60 Ca 0.10 -1.34 -0.26 0.00 -1.00 0.00 0.00 55.97 53.48 1y12 s LYS 60 Cb -0.11 0.28 -0.09 0.00 -2.06 0.00 0.00 37.83 35.84 1y12 s LYS 60 CO 0.02 -0.29 1.07 0.71 0.10 0.00 0.00 175.35 176.96 1y12 s TYR 61 N -4.01 3.35 0.12 1.78 2.02 -1.26 -0.84 117.35 118.51 1y12 s TYR 61 Ca 0.20 1.66 -0.34 0.00 -0.37 0.00 0.00 57.07 58.22 1y12 s TYR 61 Cb 0.06 -3.19 -0.14 0.00 -0.40 0.00 0.00 41.96 38.30 1y12 s TYR 61 CO -0.00 -0.64 1.62 -0.89 -1.57 0.00 0.00 175.55 174.07 1y12 n ILE 62 N 0.32 0.09 -3.31 2.71 5.41 -0.33 -4.78 119.36 119.47 1y12 n ILE 62 Ca 0.03 -0.02 -0.03 0.00 1.00 0.00 0.00 62.75 63.74 1y12 n ILE 62 Cb 0.48 -1.58 0.01 0.00 -0.71 0.00 0.00 39.64 37.84 1y12 n ILE 62 CO 0.00 0.00 0.00 -0.90 0.00 0.00 0.00 176.55 175.65 1y12 n ASP 63 N 3.91 -0.62 0.19 4.38 5.75 -1.26 -4.89 116.55 124.00 1y12 n ASP 63 Ca 0.18 -1.48 0.13 0.00 -0.01 0.00 0.00 54.79 53.61 1y12 n ASP 63 Cb 0.29 1.05 0.68 0.00 -1.03 0.00 0.00 41.12 42.11 1y12 n ASP 63 CO 0.00 0.00 0.00 0.07 -0.11 0.00 0.00 177.20 177.16 1y12 h LYS 64 N 0.00 0.00 0.00 0.11 2.10 -1.90 0.28 116.57 117.16 1y12 h LYS 64 Ca -0.09 0.00 -0.04 0.00 -2.00 0.00 0.00 60.65 58.51 1y12 h LYS 64 Cb 0.36 0.00 -0.01 0.00 -0.90 0.00 0.00 32.23 31.68 1y12 h LYS 64 CO 0.12 0.00 -0.20 0.66 -2.00 0.00 0.00 179.45 178.03 1y12 h SER 65 N 0.00 0.00 -0.22 7.07 4.64 -1.90 -3.39 113.55 119.74 1y12 h SER 65 Ca 0.00 0.00 0.06 0.00 -0.47 0.00 0.00 61.79 61.38 1y12 h SER 65 Cb 0.07 0.00 -0.07 0.00 -0.31 0.00 0.00 62.40 62.09 1y12 h SER 65 CO 0.00 0.20 -0.27 0.74 -0.87 0.00 0.00 176.83 176.63 1y12 h THR 66 N 0.00 0.34 -0.45 2.95 2.02 -1.28 -0.61 112.91 115.88 1y12 h THR 66 Ca -0.00 0.00 -0.03 0.00 0.77 0.00 0.00 66.41 67.15 1y12 h THR 66 Cb 1.07 0.34 -0.02 0.00 -1.74 0.00 0.00 68.15 67.81 1y12 h THR 66 CO 0.03 0.00 0.15 -0.65 0.37 0.00 0.00 175.52 175.42 1y12 h PRO 67 N -0.30 0.65 -0.59 6.66 0.11 -1.78 -2.77 132.00 133.99 1y12 h PRO 67 Ca 0.13 -0.10 -0.06 0.00 0.11 0.00 0.00 66.00 66.07 1y12 h PRO 67 Cb 0.49 -0.12 -0.02 0.00 0.11 0.00 0.00 31.00 31.46 1y12 h PRO 67 CO -0.39 0.56 0.13 -0.91 -0.21 0.00 0.00 178.00 177.18 1y12 h ASN 68 N 0.64 0.91 -0.19 -2.05 2.35 -1.56 -3.42 115.58 112.26 1y12 h ASN 68 Ca 0.15 -0.24 -0.40 0.00 -0.55 0.00 0.00 56.30 55.26 1y12 h ASN 68 Cb 0.18 -0.24 0.02 0.00 0.05 0.00 0.00 38.32 38.33 1y12 h ASN 68 CO -0.01 0.92 1.24 0.18 -1.65 0.00 0.00 177.43 178.11 1y12 n LEU 69 N -4.35 2.67 0.00 1.61 4.77 -0.33 -4.65 117.00 116.72 1y12 n LEU 69 Ca 0.03 -2.70 0.00 0.00 -0.03 0.00 0.00 56.01 53.31 1y12 n LEU 69 Cb 0.25 -1.37 0.00 0.00 -2.33 0.00 0.00 43.42 39.97 1y12 n LEU 69 CO 0.41 -1.83 0.00 0.00 -1.33 0.00 0.00 177.39 174.64 1y12 n ALA 72 N 12.78 0.00 -0.17 -1.18 0.00 -1.26 -4.65 120.51 126.02 1y12 n ALA 72 Ca 0.46 0.00 -0.04 0.00 0.00 0.00 0.00 53.44 53.86 1y12 n ALA 72 Cb 0.44 0.00 0.06 0.00 0.00 0.00 0.00 19.45 19.95 1y12 n ALA 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1y12 h SER 74 N 0.52 0.62 1.42 0.00 0.02 -1.87 -3.23 113.55 111.03 1y12 h SER 74 Ca 0.23 -0.60 -0.05 0.00 -0.84 0.00 0.00 61.79 60.53 1y12 h SER 74 Cb 0.14 -0.18 -0.01 0.00 0.14 0.00 0.00 62.40 62.50 1y12 h SER 74 CO -0.16 1.11 -0.25 0.77 -1.14 0.00 0.00 176.83 177.16 1y12 h SER 75 N 0.16 0.00 -0.59 3.07 4.64 -1.95 -3.47 113.55 115.41 1y12 h SER 75 Ca -0.01 0.00 -0.18 0.00 -0.47 0.00 0.00 61.79 61.13 1y12 h SER 75 Cb 1.05 0.00 -0.06 0.00 -0.31 0.00 0.00 62.40 63.09 1y12 h SER 75 CO 0.09 0.25 -0.17 0.61 -0.87 0.00 0.00 176.83 176.74 1y12 n GLY 76 N 0.78 0.82 3.73 -0.77 0.00 0.04 -5.01 105.19 104.78 1y12 n GLY 76 Ca 0.02 -0.62 -0.40 0.00 0.00 0.00 0.00 46.02 45.02 1y12 n GLY 76 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1y12 s LYS 77 N -3.11 4.45 0.25 1.61 1.02 -1.17 -5.02 119.74 117.77 1y12 s LYS 77 Ca 0.00 0.96 -0.00 0.00 0.02 0.00 0.00 55.97 56.95 1y12 s LYS 77 Cb 0.00 -3.42 -0.04 0.00 -0.52 0.00 0.00 37.83 33.85 1y12 s LYS 77 CO 0.00 0.14 0.44 -3.38 -0.92 0.00 0.00 175.35 171.63 1y12 s HIS 78 N 0.52 3.48 0.11 3.18 -3.43 -1.26 -4.68 115.29 113.21 1y12 s HIS 78 Ca 0.38 0.34 -0.02 0.00 -0.80 0.00 0.00 55.06 54.96 1y12 s HIS 78 Cb -0.19 -1.86 -0.05 0.00 -1.43 0.00 0.00 32.58 29.06 1y12 s HIS 78 CO 0.20 0.31 0.30 0.71 -2.00 0.00 0.00 174.74 174.25 1y12 s TYR 79 N -2.00 3.50 0.20 0.38 2.02 0.71 -4.83 117.35 117.33 1y12 s TYR 79 Ca 0.39 0.37 -0.11 0.00 -0.37 0.00 0.00 57.07 57.35 1y12 s TYR 79 Cb -0.10 -1.86 0.14 0.00 -0.40 0.00 0.00 41.96 39.74 1y12 s TYR 79 CO 0.31 0.50 1.85 -1.35 -1.57 0.00 0.00 175.55 175.29 1y12 h PRO 80 N 2.82 0.97 -3.05 -1.71 0.11 -1.95 0.35 132.00 129.54 1y12 h PRO 80 Ca -0.46 -0.08 -0.12 0.00 0.11 0.00 0.00 66.00 65.45 1y12 h PRO 80 Cb 1.17 -0.21 -0.20 0.00 0.11 0.00 0.00 31.00 31.87 1y12 h PRO 80 CO 0.74 0.68 -0.29 -1.14 -0.21 0.00 0.00 178.00 177.78 1y12 s GLN 81 N -6.01 0.64 -0.02 1.05 0.74 -1.26 -0.94 119.66 113.87 1y12 s GLN 81 Ca -0.13 -0.16 0.02 0.00 0.05 0.00 0.00 55.36 55.14 1y12 s GLN 81 Cb 0.14 0.29 -0.00 0.00 1.10 0.00 0.00 33.01 34.54 1y12 s GLN 81 CO 0.78 -0.17 -0.08 0.00 -0.55 0.00 0.00 175.29 175.27 1y12 s ALA 82 N -1.25 0.72 -0.14 1.58 0.00 -0.12 -0.88 121.76 121.68 1y12 s ALA 82 Ca -0.13 -0.31 -0.00 0.00 0.00 0.00 0.00 51.96 51.52 1y12 s ALA 82 Cb -0.05 -0.24 0.03 0.00 0.00 0.00 0.00 23.12 22.86 1y12 s ALA 82 CO 0.04 0.14 -0.08 0.21 0.00 0.00 0.00 175.76 176.07 1y12 s LYS 83 N 0.03 1.65 -0.26 0.00 2.20 0.57 -0.32 119.74 123.60 1y12 s LYS 83 Ca -0.00 -0.39 -0.11 0.00 -0.36 0.00 0.00 55.97 55.10 1y12 s LYS 83 Cb -0.06 -1.81 -0.05 0.00 -1.51 0.00 0.00 37.83 34.40 1y12 s LYS 83 CO -0.00 -0.31 0.20 -1.17 -0.36 0.00 0.00 175.35 173.71 1y12 s LEU 84 N 1.64 4.06 -0.14 5.43 2.96 0.45 -1.23 118.68 131.85 1y12 s LEU 84 Ca 0.04 0.08 -0.01 0.00 -0.22 0.00 0.00 54.13 54.02 1y12 s LEU 84 Cb -0.13 -2.15 -0.01 0.00 0.50 0.00 0.00 46.19 44.39 1y12 s LEU 84 CO -0.09 -0.02 -0.12 -0.89 -1.32 0.00 0.00 176.35 173.91 1y12 s THR 85 N 1.52 3.03 -0.19 3.68 2.01 0.28 -0.64 115.64 125.32 1y12 s THR 85 Ca 0.08 -0.66 -0.02 0.00 0.31 0.00 0.00 61.69 61.41 1y12 s THR 85 Cb -0.15 -2.29 -0.00 0.00 0.01 0.00 0.00 72.50 70.07 1y12 s THR 85 CO 0.08 0.51 -0.11 -0.63 -0.69 0.00 0.00 174.62 173.79 1y12 s ILE 86 N 0.55 2.89 -0.03 1.82 -1.09 0.25 -1.26 121.20 124.34 1y12 s ILE 86 Ca -0.08 -0.66 0.08 0.00 -2.23 0.00 0.00 60.65 57.75 1y12 s ILE 86 Cb -0.16 -2.28 -0.02 0.00 -1.58 0.00 0.00 42.46 38.43 1y12 s ILE 86 CO 0.04 0.47 -0.26 -0.60 -1.23 0.00 0.00 174.94 173.36 1y12 s ARG 87 N 1.26 2.22 0.46 2.79 3.52 0.47 -2.00 118.95 127.67 1y12 s ARG 87 Ca 0.03 -0.92 -0.25 0.00 -0.13 0.00 0.00 55.73 54.46 1y12 s ARG 87 Cb -0.14 -2.07 -0.08 0.00 -1.56 0.00 0.00 34.95 31.10 1y12 s ARG 87 CO -0.05 0.52 1.37 1.63 -0.81 0.00 0.00 175.30 177.96 1y12 n LYS 88 N 2.56 2.07 -1.60 5.12 4.76 -0.53 -0.87 118.16 129.67 1y12 n LYS 88 Ca -0.16 0.74 -0.43 0.00 -2.87 0.00 0.00 58.31 55.59 1y12 n LYS 88 Cb 0.51 -2.55 -0.00 0.00 -1.84 0.00 0.00 35.03 31.15 1y12 n LYS 88 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1y12 n ALA 89 N -0.34 0.04 0.00 7.82 0.00 -1.26 -4.28 120.51 122.49 1y12 n ALA 89 Ca 0.06 0.30 0.00 0.00 0.00 0.00 0.00 53.44 53.80 1y12 n ALA 89 Cb 0.41 -2.06 0.00 0.00 0.00 0.00 0.00 19.45 17.81 1y12 n ALA 89 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1y12 n GLY 90 N 1.19 1.05 0.00 0.00 0.00 -1.26 -4.95 105.19 101.21 1y12 n GLY 90 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.11 1y12 n GLY 90 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1y12 n GLY 91 N 0.00 -0.04 0.09 -0.02 0.00 -1.26 -4.85 105.19 99.12 1y12 n GLY 91 Ca 0.00 -2.28 0.12 0.00 0.00 0.00 0.00 46.02 43.87 1y12 n GLY 91 CO 0.00 0.00 0.00 -1.84 0.00 0.00 0.00 173.32 171.48 1y12 n GLU 92 N -0.16 0.19 0.17 1.61 0.00 -1.26 -1.71 120.64 119.48 1y12 n GLU 92 Ca 0.00 0.25 0.12 0.00 0.00 0.00 0.00 57.16 57.54 1y12 n GLU 92 Cb 0.00 -1.76 0.24 0.00 0.00 0.00 0.00 31.44 29.91 1y12 n GLU 92 CO 0.00 0.00 0.00 -0.91 0.00 0.00 0.00 177.13 176.22 1y12 h ASN 93 N 0.00 0.00 -4.25 -1.84 2.35 -1.97 -3.47 115.58 106.39 1y12 h ASN 93 Ca 0.00 -0.01 -0.51 0.00 -0.55 0.00 0.00 56.30 55.23 1y12 h ASN 93 Cb 0.55 0.00 0.15 0.00 0.05 0.00 0.00 38.32 39.07 1y12 h ASN 93 CO 0.00 0.00 0.28 -1.10 -1.65 0.00 0.00 177.43 174.96 1y12 s GLN 94 N -3.18 1.73 0.00 0.81 -1.52 -0.69 -4.95 119.66 111.86 1y12 s GLN 94 Ca 0.08 1.23 -0.30 0.00 -1.95 0.00 0.00 55.36 54.41 1y12 s GLN 94 Cb 0.08 -1.83 -0.04 0.00 -0.22 0.00 0.00 33.01 31.00 1y12 s GLN 94 CO 0.65 -2.03 1.11 0.08 -0.25 0.00 0.00 175.29 174.86 1y12 s VAL 95 N -2.83 4.41 -1.08 1.09 1.01 -1.26 -4.80 120.40 116.94 1y12 s VAL 95 Ca 0.63 1.72 -0.21 0.00 0.00 0.00 0.00 61.98 64.13 1y12 s VAL 95 Cb -0.19 -4.11 0.07 0.00 0.00 0.00 0.00 36.38 32.15 1y12 s VAL 95 CO 0.57 0.09 1.48 -1.61 0.00 0.00 0.00 175.10 175.63 1y12 s GLU 96 N 1.39 3.70 0.19 2.72 2.02 -1.26 -1.46 118.70 126.01 1y12 s GLU 96 Ca 0.55 -1.45 0.25 0.00 0.02 0.00 0.00 54.97 54.34 1y12 s GLU 96 Cb -0.25 -5.34 0.49 0.00 0.10 0.00 0.00 34.13 29.13 1y12 s GLU 96 CO 0.26 -2.16 1.50 0.10 0.02 0.00 0.00 175.26 174.98 1y12 h TYR 97 N 9.08 0.00 -3.21 1.61 -0.00 -1.69 -3.43 116.97 119.33 1y12 h TYR 97 Ca 0.26 0.00 -0.41 0.00 0.00 0.00 0.00 58.73 58.58 1y12 h TYR 97 Cb 0.97 0.00 -0.40 0.00 0.00 0.00 0.00 36.73 37.31 1y12 h TYR 97 CO 1.29 0.00 -0.74 -1.17 -0.00 0.00 0.00 178.16 177.54 1y12 s LEU 98 N -4.62 0.24 -0.14 0.10 2.96 -1.13 -0.39 118.68 115.70 1y12 s LEU 98 Ca 0.07 -0.19 0.00 0.00 -0.22 0.00 0.00 54.13 53.79 1y12 s LEU 98 Cb 0.12 -0.19 0.02 0.00 0.50 0.00 0.00 46.19 46.64 1y12 s LEU 98 CO 0.68 -0.29 -0.12 -0.63 -1.32 0.00 0.00 176.35 174.67 1y12 s ILE 99 N 2.15 1.41 -0.23 6.68 1.01 -0.45 -0.58 121.20 131.19 1y12 s ILE 99 Ca 0.04 -0.53 -0.03 0.00 0.00 0.00 0.00 60.65 60.12 1y12 s ILE 99 Cb -0.14 -1.35 0.00 0.00 0.01 0.00 0.00 42.46 40.99 1y12 s ILE 99 CO -0.05 0.43 -0.05 -0.63 0.00 0.00 0.00 174.94 174.64 1y12 s ILE 100 N 1.52 3.25 -0.15 2.92 1.01 0.19 -0.98 121.20 128.96 1y12 s ILE 100 Ca 0.04 -0.63 -0.01 0.00 0.00 0.00 0.00 60.65 60.05 1y12 s ILE 100 Cb -0.13 -2.52 -0.01 0.00 0.01 0.00 0.00 42.46 39.81 1y12 s ILE 100 CO -0.10 0.36 -0.10 -0.89 0.00 0.00 0.00 174.94 174.21 1y12 s THR 101 N 1.44 3.18 -0.08 2.92 2.01 0.35 -0.41 115.64 125.06 1y12 s THR 101 Ca 0.05 -0.60 0.02 0.00 0.31 0.00 0.00 61.69 61.47 1y12 s THR 101 Cb -0.15 -2.37 -0.02 0.00 0.01 0.00 0.00 72.50 69.97 1y12 s THR 101 CO -0.04 0.50 -0.13 -0.76 -0.69 0.00 0.00 174.62 173.50 1y12 s LEU 102 N 0.62 2.75 -0.03 4.42 1.43 0.56 -0.06 118.68 128.36 1y12 s LEU 102 Ca -0.06 -0.23 0.07 0.00 -1.03 0.00 0.00 54.13 52.88 1y12 s LEU 102 Cb -0.15 -1.58 -0.02 0.00 0.03 0.00 0.00 46.19 44.47 1y12 s LEU 102 CO 0.03 0.28 -0.24 -0.54 0.23 0.00 0.00 176.35 176.11 1y12 s LYS 103 N -0.35 2.15 -0.36 1.70 1.02 -0.08 -0.94 119.74 122.88 1y12 s LYS 103 Ca 0.03 -0.87 -0.10 0.00 0.02 0.00 0.00 55.97 55.05 1y12 s LYS 103 Cb -0.13 -1.98 0.01 0.00 -0.52 0.00 0.00 37.83 35.22 1y12 s LYS 103 CO 0.02 0.47 0.47 0.39 -0.92 0.00 0.00 175.35 175.78 1y12 n GLU 104 N 2.66 -1.66 -4.04 1.68 -0.58 -0.12 -1.50 120.64 117.08 1y12 n GLU 104 Ca -0.16 1.64 -0.35 0.00 -0.42 0.00 0.00 57.16 57.87 1y12 n GLU 104 Cb 0.52 -4.67 -0.13 0.00 -0.57 0.00 0.00 31.44 26.59 1y12 n GLU 104 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1y12 s VAL 105 N -2.35 3.60 -0.12 2.62 1.01 0.12 -2.76 120.40 122.52 1y12 s VAL 105 Ca 0.16 -0.43 -0.05 0.00 0.00 0.00 0.00 61.98 61.66 1y12 s VAL 105 Cb -0.04 -2.63 -0.04 0.00 0.00 0.00 0.00 36.38 33.67 1y12 s VAL 105 CO 0.58 0.43 0.05 -0.22 0.00 0.00 0.00 175.10 175.94 1y12 s LEU 106 N 1.21 3.86 -0.62 3.92 2.96 0.14 -0.20 118.68 129.94 1y12 s LEU 106 Ca 0.03 0.22 -0.26 0.00 -0.22 0.00 0.00 54.13 53.90 1y12 s LEU 106 Cb -0.14 -1.92 0.04 0.00 0.50 0.00 0.00 46.19 44.66 1y12 s LEU 106 CO -0.00 0.34 1.09 -0.69 -1.32 0.00 0.00 176.35 175.77 1y12 s VAL 107 N -0.65 4.13 -0.20 1.68 1.01 -1.26 -0.76 120.40 124.35 1y12 s VAL 107 Ca 0.11 0.36 0.17 0.00 0.00 0.00 0.00 61.98 62.63 1y12 s VAL 107 Cb -0.12 -4.70 0.06 0.00 0.00 0.00 0.00 36.38 31.62 1y12 s VAL 107 CO 0.02 -1.40 1.31 0.77 0.00 0.00 0.00 175.10 175.80 1y12 h SER 108 N 9.58 0.00 -4.93 3.32 4.64 -1.24 -3.36 113.55 121.56 1y12 h SER 108 Ca -0.27 0.00 -0.02 0.00 -0.47 0.00 0.00 61.79 61.03 1y12 h SER 108 Cb 1.06 0.00 -0.15 0.00 -0.31 0.00 0.00 62.40 63.00 1y12 h SER 108 CO 1.17 0.40 0.24 -0.94 -0.87 0.00 0.00 176.83 176.83 1y12 s SER 109 N -6.19 -0.58 -0.04 4.97 1.04 -1.19 -4.95 113.70 106.76 1y12 s SER 109 Ca 0.03 0.28 -0.00 0.00 0.48 0.00 0.00 55.95 56.74 1y12 s SER 109 Cb 0.08 0.55 0.03 0.00 0.10 0.00 0.00 66.02 66.77 1y12 s SER 109 CO 0.75 -0.78 0.01 -0.69 0.98 0.00 0.00 173.24 173.51 1y12 s VAL 110 N -2.63 0.16 -0.18 5.02 1.01 -1.26 -1.65 120.40 120.86 1y12 s VAL 110 Ca -0.03 0.15 -0.00 0.00 0.00 0.00 0.00 61.98 62.09 1y12 s VAL 110 Cb -0.01 -0.29 0.05 0.00 0.00 0.00 0.00 36.38 36.13 1y12 s VAL 110 CO -0.04 0.17 -0.05 -0.44 0.00 0.00 0.00 175.10 174.75 1y12 s SER 111 N 1.36 3.02 0.38 3.32 0.01 0.36 -4.99 113.70 117.17 1y12 s SER 111 Ca -0.05 -0.77 0.04 0.00 1.31 0.00 0.00 55.95 56.48 1y12 s SER 111 Cb -0.13 -0.93 -0.04 0.00 0.21 0.00 0.00 66.02 65.12 1y12 s SER 111 CO -0.03 -0.20 0.08 0.28 0.41 0.00 0.00 173.24 173.78 1y12 s THR 112 N 1.61 0.95 -5.00 1.44 -1.32 -1.26 -0.51 115.64 111.54 1y12 s THR 112 Ca -0.01 -2.00 0.00 0.00 -1.21 0.00 0.00 61.69 58.47 1y12 s THR 112 Cb -0.16 -2.53 0.00 0.00 -1.51 0.00 0.00 72.50 68.30 1y12 s THR 112 CO -0.07 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 172.95 1y12 n GLY 113 N -0.86 -0.93 2.76 6.08 0.00 -1.25 -5.03 105.19 105.96 1y12 n GLY 113 Ca -0.06 -1.55 -0.22 0.00 0.00 0.00 0.00 46.02 44.19 1y12 n GLY 113 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1y12 s GLY 114 N 0.00 0.42 0.00 -0.02 0.00 -1.26 -4.26 107.32 102.20 1y12 s GLY 114 Ca 0.00 -0.06 0.27 0.00 0.00 0.00 0.00 44.72 44.93 1y12 s GLY 114 CO 0.00 1.14 1.67 -1.14 0.00 0.00 0.00 173.10 174.77 1y12 n SER 115 N 5.09 0.26 0.00 1.64 3.41 -1.26 -5.02 113.62 117.74 1y12 n SER 115 Ca -0.08 0.14 0.00 0.00 -0.26 0.00 0.00 58.87 58.67 1y12 n SER 115 Cb 0.50 -0.14 0.00 0.00 -0.26 0.00 0.00 64.21 64.31 1y12 n SER 115 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1y12 n GLY 116 N 1.49 2.03 2.38 5.00 0.00 -1.26 -4.96 105.19 109.86 1y12 n GLY 116 Ca 0.06 -1.57 -0.04 0.00 0.00 0.00 0.00 46.02 44.47 1y12 n GLY 116 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1y12 n GLY 117 N 1.94 0.66 3.75 -0.02 0.00 -1.26 -5.01 105.19 105.26 1y12 n GLY 117 Ca 0.00 -0.27 -0.35 0.00 0.00 0.00 0.00 46.02 45.39 1y12 n GLY 117 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1y12 s GLU 118 N -1.78 4.08 0.26 1.61 2.02 -1.26 -4.98 118.70 118.65 1y12 s GLU 118 Ca 0.00 -0.20 0.17 0.00 0.02 0.00 0.00 54.97 54.96 1y12 s GLU 118 Cb 0.00 -3.39 0.07 0.00 0.10 0.00 0.00 34.13 30.91 1y12 s GLU 118 CO 0.00 0.37 1.33 0.38 0.02 0.00 0.00 175.26 177.37 1y12 h ASP 119 N 6.42 0.00 -3.28 -0.19 2.03 -2.06 -3.44 116.42 115.89 1y12 h ASP 119 Ca -0.43 0.00 -0.42 0.00 -0.73 0.00 0.00 57.03 55.45 1y12 h ASP 119 Cb 1.16 0.00 -0.38 0.00 -0.83 0.00 0.00 39.33 39.28 1y12 h ASP 119 CO 0.73 0.40 -0.76 -0.13 -1.03 0.00 0.00 179.24 178.46 1y12 s ARG 120 N -3.02 0.47 0.36 4.15 0.52 -1.26 -5.14 118.95 115.03 1y12 s ARG 120 Ca 0.03 0.15 -0.25 0.00 -0.52 0.00 0.00 55.73 55.14 1y12 s ARG 120 Cb 0.07 -0.85 -0.10 0.00 0.52 0.00 0.00 34.95 34.59 1y12 s ARG 120 CO 0.75 -0.29 0.97 -0.51 0.02 0.00 0.00 175.30 176.23 1y12 s LEU 121 N 1.92 4.22 0.28 2.53 1.02 -1.26 -4.99 118.68 122.40 1y12 s LEU 121 Ca 0.04 1.85 0.08 0.00 0.02 0.00 0.00 54.13 56.12 1y12 s LEU 121 Cb -0.12 -4.16 -0.06 0.00 0.02 0.00 0.00 46.19 41.87 1y12 s LEU 121 CO -0.04 -0.21 -0.10 0.42 0.02 0.00 0.00 176.35 176.43 1y12 s THR 122 N -1.74 1.90 0.07 5.49 -4.23 -1.26 -1.18 115.64 114.68 1y12 s THR 122 Ca 0.54 -2.20 -0.12 0.00 -1.18 0.00 0.00 61.69 58.73 1y12 s THR 122 Cb -0.17 -2.38 0.01 0.00 1.34 0.00 0.00 72.50 71.30 1y12 s THR 122 CO 0.22 -0.36 0.27 -1.83 -0.54 0.00 0.00 174.62 172.39 1y12 s GLU 123 N -3.66 0.83 -0.12 3.99 -1.05 -0.02 -3.95 118.70 114.72 1y12 s GLU 123 Ca 0.29 -0.67 -0.03 0.00 -0.15 0.00 0.00 54.97 54.40 1y12 s GLU 123 Cb 0.01 0.35 -0.03 0.00 -0.44 0.00 0.00 34.13 34.02 1y12 s GLU 123 CO 0.12 -0.27 -0.01 -0.80 0.95 0.00 0.00 175.26 175.25 1y12 s ASN 124 N -2.37 5.08 0.02 0.83 0.01 0.33 -1.56 114.94 117.29 1y12 s ASN 124 Ca -0.01 0.02 0.08 0.00 -0.71 0.00 0.00 52.86 52.24 1y12 s ASN 124 Cb 0.01 -1.64 -0.02 0.00 0.41 0.00 0.00 41.25 40.01 1y12 s ASN 124 CO -0.07 0.27 -0.24 -0.69 -1.51 0.00 0.00 177.10 174.86 1y12 s VAL 125 N -0.23 1.93 0.05 1.60 1.01 -0.13 -0.48 120.40 124.15 1y12 s VAL 125 Ca 0.05 -1.22 0.09 0.00 0.00 0.00 0.00 61.98 60.90 1y12 s VAL 125 Cb -0.13 -1.64 -0.03 0.00 0.00 0.00 0.00 36.38 34.58 1y12 s VAL 125 CO 0.02 0.38 -0.24 0.42 0.00 0.00 0.00 175.10 175.68 1y12 s THR 126 N -0.72 1.99 -0.06 3.92 -4.23 -0.66 -1.13 115.64 114.75 1y12 s THR 126 Ca 0.10 -1.36 0.05 0.00 -1.18 0.00 0.00 61.69 59.30 1y12 s THR 126 Cb -0.09 -1.71 -0.01 0.00 1.34 0.00 0.00 72.50 72.03 1y12 s THR 126 CO 0.01 0.29 -0.21 -0.76 -0.54 0.00 0.00 174.62 173.40 1y12 s LEU 127 N -1.29 2.00 -0.05 4.79 1.43 0.49 -0.67 118.68 125.38 1y12 s LEU 127 Ca 0.10 -0.45 0.04 0.00 -1.03 0.00 0.00 54.13 52.80 1y12 s LEU 127 Cb -0.10 -1.20 -0.03 0.00 0.03 0.00 0.00 46.19 44.90 1y12 s LEU 127 CO 0.02 0.19 -0.15 0.21 0.23 0.00 0.00 176.35 176.86 1y12 s ASN 128 N -0.01 3.99 0.02 2.29 3.84 0.06 -1.40 114.94 123.74 1y12 s ASN 128 Ca -0.06 -0.21 -0.15 0.00 0.21 0.00 0.00 52.86 52.65 1y12 s ASN 128 Cb -0.13 -0.83 0.03 0.00 -0.55 0.00 0.00 41.25 39.77 1y12 s ASN 128 CO 0.04 0.34 0.33 0.72 -2.79 0.00 0.00 177.10 175.74 1y12 s PHE 129 N -0.73 -0.18 0.07 0.43 -0.12 -1.26 0.25 117.98 116.44 1y12 s PHE 129 Ca 0.12 0.16 0.09 0.00 -0.05 0.00 0.00 56.93 57.25 1y12 s PHE 129 Cb -0.11 0.12 -0.07 0.00 -0.63 0.00 0.00 43.02 42.34 1y12 s PHE 129 CO 0.01 -0.47 1.36 0.00 -0.05 0.00 0.00 175.22 176.06 1y12 h ALA 130 N 3.43 0.49 -2.78 1.99 0.00 -1.08 -3.46 119.26 117.86 1y12 h ALA 130 Ca -0.31 -0.76 -0.14 0.00 0.00 0.00 0.00 54.91 53.70 1y12 h ALA 130 Cb 1.19 -0.13 -0.22 0.00 0.00 0.00 0.00 17.79 18.63 1y12 h ALA 130 CO 0.43 1.05 -0.40 -1.14 0.00 0.00 0.00 179.25 179.19 1y12 s GLN 131 N -2.87 0.49 -0.01 0.00 0.74 -1.00 -0.61 119.66 116.40 1y12 s GLN 131 Ca 0.01 -0.11 0.02 0.00 0.05 0.00 0.00 55.36 55.33 1y12 s GLN 131 Cb 0.10 0.22 -0.00 0.00 1.10 0.00 0.00 33.01 34.42 1y12 s GLN 131 CO 0.79 -0.12 -0.06 0.54 -0.55 0.00 0.00 175.29 175.89 1y12 s VAL 132 N -0.92 0.53 -0.04 1.34 0.11 -0.65 -0.90 120.40 119.86 1y12 s VAL 132 Ca -0.10 -0.27 0.05 0.00 -2.93 0.00 0.00 61.98 58.74 1y12 s VAL 132 Cb -0.05 -0.46 -0.01 0.00 -1.53 0.00 0.00 36.38 34.34 1y12 s VAL 132 CO 0.02 0.16 -0.21 -1.58 -3.33 0.00 0.00 175.10 170.16 1y12 s GLN 133 N -0.05 2.02 -0.14 1.54 2.00 0.91 -1.08 119.66 124.87 1y12 s GLN 133 Ca 0.01 -0.74 -0.00 0.00 -2.00 0.00 0.00 55.36 52.63 1y12 s GLN 133 Cb -0.04 -1.78 0.03 0.00 0.80 0.00 0.00 33.01 32.03 1y12 s GLN 133 CO -0.00 0.33 -0.08 0.08 -0.50 0.00 0.00 175.29 175.13 1y12 s VAL 134 N -0.14 1.16 -0.18 1.34 1.01 0.13 -0.50 120.40 123.22 1y12 s VAL 134 Ca -0.01 -0.49 -0.00 0.00 0.00 0.00 0.00 61.98 61.47 1y12 s VAL 134 Cb -0.12 -1.22 0.00 0.00 0.00 0.00 0.00 36.38 35.05 1y12 s VAL 134 CO 0.02 0.28 -0.14 -1.81 0.00 0.00 0.00 175.10 173.45 1y12 s ASP 135 N 1.64 3.64 -0.14 3.32 1.01 -0.15 -1.00 116.67 124.98 1y12 s ASP 135 Ca 0.03 -0.51 -0.02 0.00 0.71 0.00 0.00 52.55 52.77 1y12 s ASP 135 Cb -0.14 -1.58 -0.02 0.00 1.01 0.00 0.00 42.92 42.20 1y12 s ASP 135 CO -0.08 0.04 -0.09 -0.47 0.21 0.00 0.00 175.17 174.77 1y12 s TYR 136 N 1.11 2.90 -0.42 4.23 5.04 -0.11 -1.34 117.35 128.75 1y12 s TYR 136 Ca 0.00 -0.53 -0.10 0.00 -2.44 0.00 0.00 57.07 54.00 1y12 s TYR 136 Cb -0.14 -1.90 0.07 0.00 0.35 0.00 0.00 41.96 40.34 1y12 s TYR 136 CO -0.05 -0.17 0.27 -1.14 -1.34 0.00 0.00 175.55 173.13 1y12 s GLN 137 N 0.42 2.68 0.52 4.97 2.00 0.48 0.12 119.66 130.86 1y12 s GLN 137 Ca -0.07 -1.40 -0.21 0.00 -2.00 0.00 0.00 55.36 51.68 1y12 s GLN 137 Cb -0.15 -3.82 -0.06 0.00 0.80 0.00 0.00 33.01 29.77 1y12 s GLN 137 CO 0.04 -0.93 1.16 -2.14 -0.50 0.00 0.00 175.29 172.92 1y12 s PRO 138 N 1.47 3.42 0.11 1.67 0.02 -1.26 -4.74 135.00 135.69 1y12 s PRO 138 Ca 0.03 1.73 0.09 0.00 0.02 0.00 0.00 61.00 62.87 1y12 s PRO 138 Cb -0.23 -2.14 -0.04 0.00 0.02 0.00 0.00 34.50 32.12 1y12 s PRO 138 CO 0.03 -0.82 -0.22 -0.65 -0.33 0.00 0.00 177.00 175.02 1y12 s GLN 139 N -3.07 1.19 0.93 5.54 -0.21 -1.26 -0.26 119.66 122.52 1y12 s GLN 139 Ca 0.70 -1.21 -0.13 0.00 0.02 0.00 0.00 55.36 54.74 1y12 s GLN 139 Cb -0.27 -1.49 0.15 0.00 1.00 0.00 0.00 33.01 32.40 1y12 s GLN 139 CO 0.31 0.35 1.15 0.15 -2.12 0.00 0.00 175.29 175.13 1y12 s LYS 140 N -1.99 0.94 0.38 2.91 1.02 0.20 -4.69 119.74 118.51 1y12 s LYS 140 Ca 0.08 0.20 0.13 0.00 0.02 0.00 0.00 55.97 56.41 1y12 s LYS 140 Cb -0.10 -1.82 0.95 0.00 -0.52 0.00 0.00 37.83 36.34 1y12 s LYS 140 CO 0.05 -2.32 1.86 0.00 -0.92 0.00 0.00 175.35 174.02 1y12 h ALA 141 N -1.58 2.01 -0.00 5.17 0.00 -1.99 -1.51 119.26 121.36 1y12 h ALA 141 Ca -0.49 0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.44 1y12 h ALA 141 Cb 1.32 -0.07 0.00 0.00 0.00 0.00 0.00 17.79 19.04 1y12 h ALA 141 CO 0.58 -0.29 -0.11 -0.40 0.00 0.00 0.00 179.25 179.03 1y12 n ASP 142 N -4.55 0.47 0.00 0.00 5.75 -1.26 -4.91 116.55 112.04 1y12 n ASP 142 Ca 0.19 -0.55 0.00 0.00 -0.01 0.00 0.00 54.79 54.42 1y12 n ASP 142 Cb 0.59 -0.07 0.00 0.00 -1.03 0.00 0.00 41.12 40.61 1y12 n ASP 142 CO 0.00 0.00 0.00 0.61 -0.11 0.00 0.00 177.20 177.70 1y12 n GLY 143 N 1.29 0.25 3.76 6.12 0.00 -0.57 -5.09 105.19 110.95 1y12 n GLY 143 Ca 0.14 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.84 1y12 n GLY 143 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1y12 s ALA 144 N -2.00 2.33 0.43 4.61 0.00 -1.26 -4.71 121.76 121.15 1y12 s ALA 144 Ca 0.00 0.49 -0.26 0.00 0.00 0.00 0.00 51.96 52.19 1y12 s ALA 144 Cb 0.00 -3.32 -0.09 0.00 0.00 0.00 0.00 23.12 19.71 1y12 s ALA 144 CO 0.00 -1.55 1.41 0.15 0.00 0.00 0.00 175.76 175.77 1y12 s LYS 145 N -4.35 3.83 -0.45 0.00 1.02 -1.26 0.59 119.74 119.12 1y12 s LYS 145 Ca 0.66 2.39 0.01 0.00 0.02 0.00 0.00 55.97 59.04 1y12 s LYS 145 Cb -0.20 -2.74 0.12 0.00 -0.52 0.00 0.00 37.83 34.49 1y12 s LYS 145 CO 0.47 -0.69 0.21 0.34 -0.92 0.00 0.00 175.35 174.76 1y12 s ASP 146 N -0.49 4.93 0.63 2.83 2.15 0.65 -4.43 116.67 122.94 1y12 s ASP 146 Ca 0.58 -2.40 0.00 0.00 0.43 0.00 0.00 52.55 51.16 1y12 s ASP 146 Cb -0.43 -1.74 0.00 0.00 -0.30 0.00 0.00 42.92 40.45 1y12 s ASP 146 CO 0.56 -0.40 0.00 0.61 -0.17 0.00 0.00 175.17 175.77 1y12 n GLY 147 N 4.02 -0.82 3.85 2.66 0.00 -1.26 -4.43 105.19 109.20 1y12 n GLY 147 Ca 0.03 -1.10 -0.29 0.00 0.00 0.00 0.00 46.02 44.66 1y12 n GLY 147 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1y12 s GLY 148 N -3.54 1.59 0.54 -0.02 0.00 -1.26 -4.85 107.32 99.78 1y12 s GLY 148 Ca 0.00 -0.63 -0.19 0.00 0.00 0.00 0.00 44.72 43.90 1y12 s GLY 148 CO 0.00 -0.09 1.09 2.56 0.00 0.00 0.00 173.10 176.66 1y12 s PRO 149 N -5.47 3.47 -0.18 2.90 0.04 -1.26 -4.59 135.00 129.91 1y12 s PRO 149 Ca 0.63 1.46 -0.18 0.00 0.04 0.00 0.00 61.00 62.96 1y12 s PRO 149 Cb -0.12 -2.04 -0.04 0.00 0.04 0.00 0.00 34.50 32.35 1y12 s PRO 149 CO 0.51 -0.73 0.48 0.08 0.04 0.00 0.00 177.00 177.38 1y12 s VAL 150 N -1.96 5.15 0.03 -0.36 1.01 0.12 -4.89 120.40 119.49 1y12 s VAL 150 Ca 0.69 0.88 0.09 0.00 0.00 0.00 0.00 61.98 63.64 1y12 s VAL 150 Cb -0.20 -3.80 -0.03 0.00 0.00 0.00 0.00 36.38 32.35 1y12 s VAL 150 CO 0.27 0.23 -0.25 -0.54 0.00 0.00 0.00 175.10 174.80 1y12 s LYS 151 N 1.32 1.79 -0.03 2.72 1.02 -1.26 -0.94 119.74 124.36 1y12 s LYS 151 Ca 0.23 -1.04 0.01 0.00 0.02 0.00 0.00 55.97 55.19 1y12 s LYS 151 Cb -0.15 -1.90 0.02 0.00 -0.52 0.00 0.00 37.83 35.28 1y12 s LYS 151 CO 0.09 0.50 -0.01 -0.47 -0.92 0.00 0.00 175.35 174.54 1y12 s TYR 152 N -0.75 0.42 -0.02 3.18 5.04 -0.17 -5.00 117.35 120.05 1y12 s TYR 152 Ca 0.11 -0.06 0.01 0.00 -2.44 0.00 0.00 57.07 54.68 1y12 s TYR 152 Cb -0.10 -0.46 0.02 0.00 0.35 0.00 0.00 41.96 41.77 1y12 s TYR 152 CO 0.01 -0.13 -0.01 0.20 -1.34 0.00 0.00 175.55 174.28 1y12 s GLY 153 N 0.89 0.18 -0.08 8.97 0.00 -1.26 0.20 107.32 116.22 1y12 s GLY 153 Ca -0.10 0.07 -0.03 0.00 0.00 0.00 0.00 44.72 44.66 1y12 s GLY 153 CO -0.01 0.34 0.17 0.86 0.00 0.00 0.00 173.10 174.46 1y12 s TRP 154 N 0.61 -0.21 -0.61 1.90 -0.11 -0.24 -0.94 118.94 119.34 1y12 s TRP 154 Ca -0.06 0.60 -0.20 0.00 1.22 0.00 0.00 56.10 57.66 1y12 s TRP 154 Cb -0.09 -0.12 0.09 0.00 -1.50 0.00 0.00 33.47 31.85 1y12 s TRP 154 CO -0.01 -0.22 0.79 1.21 -4.62 0.00 0.00 176.95 174.10 1y12 s ASN 155 N 1.66 6.19 0.07 5.86 3.84 0.12 -1.63 114.94 131.04 1y12 s ASN 155 Ca -0.04 -1.23 -0.20 0.00 0.21 0.00 0.00 52.86 51.60 1y12 s ASN 155 Cb -0.12 -2.34 -0.10 0.00 -0.55 0.00 0.00 41.25 38.14 1y12 s ASN 155 CO -0.06 -1.21 1.51 0.40 -2.79 0.00 0.00 177.10 174.94 1y12 h ILE 156 N 5.94 1.25 -0.71 -5.21 2.04 -1.12 0.25 117.51 119.96 1y12 h ILE 156 Ca -0.29 -0.86 0.11 0.00 1.00 0.00 0.00 64.86 64.82 1y12 h ILE 156 Cb 1.08 1.42 -0.08 0.00 -0.74 0.00 0.00 36.82 38.50 1y12 h ILE 156 CO 1.12 0.26 0.30 -0.09 0.00 0.00 0.00 178.15 179.75 1y12 h ARG 157 N 0.12 0.48 -0.07 2.37 2.43 -1.80 -2.49 114.38 115.43 1y12 h ARG 157 Ca 0.06 -0.03 0.00 0.00 -0.81 0.00 0.00 59.98 59.20 1y12 h ARG 157 Cb 0.39 -0.11 0.00 0.00 -0.42 0.00 0.00 29.97 29.83 1y12 h ARG 157 CO 0.01 0.32 0.00 1.04 -1.51 0.00 0.00 179.97 179.83 1y12 n GLN 158 N -4.95 1.86 -3.65 0.20 6.02 -1.19 -5.01 117.38 110.67 1y12 n GLN 158 Ca 0.12 -1.76 -0.24 0.00 -0.01 0.00 0.00 57.00 55.11 1y12 n GLN 158 Cb 0.33 -1.39 0.06 0.00 1.02 0.00 0.00 30.24 30.27 1y12 n GLN 158 CO 0.00 0.00 0.00 -1.71 -1.01 0.00 0.00 177.06 174.34 1y12 n ASN 159 N 1.14 -4.62 -4.05 1.08 5.15 0.83 -5.01 115.26 109.79 1y12 n ASN 159 Ca 0.12 -0.64 -0.08 0.00 -0.60 0.00 0.00 54.58 53.38 1y12 n ASN 159 Cb 0.51 -4.69 -0.09 0.00 -0.53 0.00 0.00 39.78 34.97 1y12 n ASN 159 CO 0.00 0.00 0.00 0.68 1.40 0.00 0.00 177.26 179.34 1y12 s VAL 160 N -3.36 0.18 0.69 3.44 -7.23 -0.91 -5.01 120.40 108.19 1y12 s VAL 160 Ca 0.43 -1.69 -0.15 0.00 -1.81 0.00 0.00 61.98 58.75 1y12 s VAL 160 Cb -0.20 -1.60 0.02 0.00 0.56 0.00 0.00 36.38 35.16 1y12 s VAL 160 CO 0.76 -0.80 1.17 0.00 -0.31 0.00 0.00 175.10 175.93 1y12 s GLN 161 N -3.94 2.48 0.00 4.82 -2.07 -1.26 0.12 119.66 119.82 1y12 s GLN 161 Ca 0.10 1.64 0.17 0.00 -1.82 0.00 0.00 55.36 55.45 1y12 s GLN 161 Cb 0.07 -1.89 0.13 0.00 -1.09 0.00 0.00 33.01 30.23 1y12 s GLN 161 CO -0.07 -1.55 1.02 0.00 -1.32 0.00 0.00 175.29 173.37