#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xn1 s PHE 13 N 0.00 1.09 0.14 7.33 -0.12 -1.25 -5.06 117.98 120.11 1xn1 s PHE 13 Ca 0.00 -1.29 0.11 0.00 -0.05 0.00 0.00 56.93 55.70 1xn1 s PHE 13 Cb 0.00 -0.37 -0.04 0.00 -0.63 0.00 0.00 43.02 41.98 1xn1 s PHE 13 CO 0.00 -0.82 -0.26 0.15 -0.05 0.00 0.00 175.22 174.23 1xn1 s LYS 14 N -3.85 1.42 -0.07 1.99 1.02 -1.26 -1.55 119.74 117.43 1xn1 s LYS 14 Ca 0.35 -1.38 0.02 0.00 0.02 0.00 0.00 55.97 54.98 1xn1 s LYS 14 Cb 0.04 -1.88 0.02 0.00 -0.52 0.00 0.00 37.83 35.48 1xn1 s LYS 14 CO 0.15 0.44 -0.11 0.42 -0.92 0.00 0.00 175.35 175.34 1xn1 s ILE 15 N -1.17 1.04 -0.35 2.17 1.01 0.07 -1.11 121.20 122.87 1xn1 s ILE 15 Ca 0.15 -0.41 -0.21 0.00 0.00 0.00 0.00 60.65 60.19 1xn1 s ILE 15 Cb -0.10 -0.98 0.00 0.00 0.01 0.00 0.00 42.46 41.40 1xn1 s ILE 15 CO 0.07 0.34 0.64 0.00 0.00 0.00 0.00 174.94 175.99 1xn1 s ALA 16 N 0.85 3.46 -0.45 9.38 0.00 -1.07 -0.61 121.76 133.32 1xn1 s ALA 16 Ca -0.11 -0.83 -0.12 0.00 0.00 0.00 0.00 51.96 50.90 1xn1 s ALA 16 Cb -0.15 -3.18 0.08 0.00 0.00 0.00 0.00 23.12 19.87 1xn1 s ALA 16 CO 0.02 -1.33 0.33 0.12 0.00 0.00 0.00 175.76 174.90 1xn1 s PHE 17 N 2.72 3.29 -0.34 0.00 5.36 0.18 0.43 117.98 129.61 1xn1 s PHE 17 Ca 0.25 -1.24 -0.15 0.00 -0.96 0.00 0.00 56.93 54.83 1xn1 s PHE 17 Cb -0.14 -3.08 -0.01 0.00 -0.34 0.00 0.00 43.02 39.45 1xn1 s PHE 17 CO 0.15 -0.83 0.33 0.42 -1.46 0.00 0.00 175.22 173.83 1xn1 s ILE 18 N 1.53 5.20 -0.05 3.12 1.01 0.81 0.59 121.20 133.41 1xn1 s ILE 18 Ca 0.04 -0.00 0.06 0.00 0.00 0.00 0.00 60.65 60.74 1xn1 s ILE 18 Cb -0.24 -3.79 -0.01 0.00 0.01 0.00 0.00 42.46 38.43 1xn1 s ILE 18 CO 0.04 -0.07 -0.23 0.00 0.00 0.00 0.00 174.94 174.68 1xn1 s GLN 19 N 1.95 2.29 0.64 2.79 -2.07 0.13 -0.45 119.66 124.94 1xn1 s GLN 19 Ca 0.10 -0.84 -0.16 0.00 -1.82 0.00 0.00 55.36 52.64 1xn1 s GLN 19 Cb -0.17 -1.99 -0.01 0.00 -1.09 0.00 0.00 33.01 29.75 1xn1 s GLN 19 CO 0.11 0.39 1.14 0.00 -1.32 0.00 0.00 175.29 175.60 1xn1 s ALA 20 N -0.21 2.46 0.07 2.60 0.00 -0.17 -1.78 121.76 124.73 1xn1 s ALA 20 Ca -0.01 0.68 0.09 0.00 0.00 0.00 0.00 51.96 52.72 1xn1 s ALA 20 Cb -0.12 -3.36 -0.19 0.00 0.00 0.00 0.00 23.12 19.44 1xn1 s ALA 20 CO 0.02 -1.27 1.19 0.00 0.00 0.00 0.00 175.76 175.71 1xn1 h ARG 21 N 0.26 0.00 -6.82 0.00 2.47 0.44 -3.44 114.38 107.29 1xn1 h ARG 21 Ca -0.48 0.00 -0.53 0.00 -1.26 0.00 0.00 59.98 57.71 1xn1 h ARG 21 Cb 1.26 0.00 0.09 0.00 -1.65 0.00 0.00 29.97 29.67 1xn1 h ARG 21 CO 0.54 0.88 0.87 -1.58 0.56 0.00 0.00 179.97 181.24 1xn1 s TRP 22 N -2.71 2.73 -1.38 3.04 0.52 -1.18 -2.48 118.94 117.48 1xn1 s TRP 22 Ca 0.00 0.84 -0.09 0.00 0.02 0.00 0.00 56.10 56.88 1xn1 s TRP 22 Cb 0.10 -4.06 0.03 0.00 -1.15 0.00 0.00 33.47 28.38 1xn1 s TRP 22 CO 0.82 -3.50 1.09 0.72 0.02 0.00 0.00 176.95 176.10 1xn1 n HIS 23 N 1.93 -2.62 -0.02 -1.98 8.25 -1.26 -4.49 115.22 115.03 1xn1 n HIS 23 Ca 0.07 0.97 -0.09 0.00 -0.26 0.00 0.00 57.72 58.42 1xn1 n HIS 23 Cb 0.38 -4.77 -0.02 0.00 1.12 0.00 0.00 29.99 26.69 1xn1 n HIS 23 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xn1 h ALA 24 N 0.98 -0.00 -1.41 -1.41 0.00 -1.77 0.55 119.26 116.21 1xn1 h ALA 24 Ca -0.58 0.07 0.44 0.00 0.00 0.00 0.00 54.91 54.84 1xn1 h ALA 24 Cb 1.37 0.29 -0.11 0.00 0.00 0.00 0.00 17.79 19.33 1xn1 h ALA 24 CO 0.58 -0.57 0.94 0.22 0.00 0.00 0.00 179.25 180.42 1xn1 h ASP 25 N -0.14 0.19 0.00 0.00 1.82 -1.91 0.33 116.42 116.72 1xn1 h ASP 25 Ca 0.11 0.10 0.00 0.00 -0.39 0.00 0.00 57.03 56.85 1xn1 h ASP 25 Cb 0.30 0.09 0.00 0.00 0.68 0.00 0.00 39.33 40.39 1xn1 h ASP 25 CO -0.26 -0.12 -0.21 -0.38 -1.61 0.00 0.00 179.24 176.66 1xn1 n ILE 26 N -4.52 0.55 -0.34 2.25 5.41 -0.64 -3.94 119.36 118.12 1xn1 n ILE 26 Ca 0.37 0.39 0.10 0.00 1.00 0.00 0.00 62.75 64.61 1xn1 n ILE 26 Cb 1.49 -1.85 0.21 0.00 -0.71 0.00 0.00 39.64 38.78 1xn1 n ILE 26 CO 0.00 0.00 0.00 0.52 0.00 0.00 0.00 176.55 177.07 1xn1 n VAL 27 N -3.18 -0.41 -0.20 1.39 0.31 0.09 -0.04 118.33 116.30 1xn1 n VAL 27 Ca -0.03 2.19 -0.13 0.00 -0.01 0.00 0.00 64.34 66.36 1xn1 n VAL 27 Cb 0.11 -3.11 -0.10 0.00 -0.91 0.00 0.00 33.84 29.83 1xn1 n VAL 27 CO 0.00 0.00 0.00 0.44 -1.32 0.00 0.00 176.83 175.95 1xn1 h ASP 28 N 0.00 -1.90 -1.70 4.52 3.45 -0.55 0.44 116.42 120.68 1xn1 h ASP 28 Ca 0.52 0.26 0.49 0.00 0.43 0.00 0.00 57.03 58.74 1xn1 h ASP 28 Cb 0.94 0.79 -0.07 0.00 -0.56 0.00 0.00 39.33 40.44 1xn1 h ASP 28 CO -0.96 -0.36 1.32 -0.08 -1.57 0.00 0.00 179.24 177.59 1xn1 h GLU 29 N -0.30 0.00 0.12 3.56 4.57 -0.58 1.26 114.58 123.21 1xn1 h GLU 29 Ca 0.09 0.00 -0.23 0.00 -1.18 0.00 0.00 59.36 58.04 1xn1 h GLU 29 Cb 0.54 0.00 0.02 0.00 -0.16 0.00 0.00 28.75 29.16 1xn1 h GLU 29 CO -0.66 0.00 -0.96 0.00 -1.18 0.00 0.00 179.01 176.21 1xn1 h ALA 30 N 0.97 -0.04 -0.10 2.92 0.00 -0.09 -2.98 119.26 119.94 1xn1 h ALA 30 Ca 0.81 -0.71 -0.01 0.00 0.00 0.00 0.00 54.91 55.00 1xn1 h ALA 30 Cb 3.44 0.10 -0.00 0.00 0.00 0.00 0.00 17.79 21.32 1xn1 h ALA 30 CO -0.01 0.49 0.01 -0.09 0.00 0.00 0.00 179.25 179.65 1xn1 h ARG 31 N -0.08 0.17 -0.69 0.00 2.43 0.18 -0.89 114.38 115.51 1xn1 h ARG 31 Ca -0.15 -0.05 0.13 0.00 -0.81 0.00 0.00 59.98 59.09 1xn1 h ARG 31 Cb 1.70 -0.02 -0.09 0.00 -0.42 0.00 0.00 29.97 31.15 1xn1 h ARG 31 CO 0.18 0.41 0.24 0.87 -1.51 0.00 0.00 179.97 180.16 1xn1 h LYS 32 N -0.08 0.38 0.01 0.20 1.57 -0.74 0.42 116.57 118.33 1xn1 h LYS 32 Ca 0.03 -0.02 -0.20 0.00 -1.87 0.00 0.00 60.65 58.59 1xn1 h LYS 32 Cb 0.32 -0.09 -0.01 0.00 0.08 0.00 0.00 32.23 32.54 1xn1 h LYS 32 CO 0.00 0.25 -0.90 0.66 -0.57 0.00 0.00 179.45 178.89 1xn1 h SER 33 N 0.39 0.20 0.77 0.86 4.64 -1.48 -2.19 113.55 116.74 1xn1 h SER 33 Ca 0.37 -0.17 -0.04 0.00 -0.47 0.00 0.00 61.79 61.48 1xn1 h SER 33 Cb 0.54 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 1xn1 h SER 33 CO -0.39 1.00 -0.43 0.15 -0.87 0.00 0.00 176.83 176.30 1xn1 h PHE 34 N 0.08 -1.13 -0.85 4.77 3.57 0.24 0.36 116.94 123.97 1xn1 h PHE 34 Ca -0.04 -0.02 0.13 0.00 3.53 0.00 0.00 57.97 61.58 1xn1 h PHE 34 Cb 1.55 0.39 -0.09 0.00 2.79 0.00 0.00 35.95 40.60 1xn1 h PHE 34 CO 0.02 -0.66 0.45 0.28 -2.23 0.00 0.00 178.31 176.18 1xn1 h VAL 35 N -1.11 0.77 0.77 1.41 2.07 -1.05 -0.90 116.25 118.22 1xn1 h VAL 35 Ca -0.10 -0.23 -0.04 0.00 0.82 0.00 0.00 66.70 67.15 1xn1 h VAL 35 Cb 0.87 0.04 0.01 0.00 -1.52 0.00 0.00 31.29 30.69 1xn1 h VAL 35 CO 0.13 0.12 -0.38 0.00 0.02 0.00 0.00 177.57 177.47 1xn1 h ALA 36 N 1.53 -1.05 -0.73 1.67 0.00 -1.07 -1.41 119.26 118.21 1xn1 h ALA 36 Ca 0.45 -0.23 0.12 0.00 0.00 0.00 0.00 54.91 55.25 1xn1 h ALA 36 Cb 0.59 0.41 -0.08 0.00 0.00 0.00 0.00 17.79 18.71 1xn1 h ALA 36 CO -0.33 -1.09 0.33 0.93 0.00 0.00 0.00 179.25 179.08 1xn1 h GLU 37 N -1.05 0.50 -0.84 0.00 4.39 0.26 -0.63 114.58 117.21 1xn1 h GLU 37 Ca -0.11 -0.03 -0.03 0.00 0.34 0.00 0.00 59.36 59.53 1xn1 h GLU 37 Cb 0.80 -0.11 -0.04 0.00 -0.10 0.00 0.00 28.75 29.30 1xn1 h GLU 37 CO 0.17 0.33 0.41 -0.07 -1.16 0.00 0.00 179.01 178.69 1xn1 h LEU 38 N 0.52 1.09 0.08 1.33 3.38 -1.02 0.65 115.31 121.33 1xn1 h LEU 38 Ca 0.38 -0.13 -0.00 0.00 0.09 0.00 0.00 57.88 58.22 1xn1 h LEU 38 Cb 0.51 -0.28 0.00 0.00 0.09 0.00 0.00 40.66 40.98 1xn1 h LEU 38 CO -0.34 0.91 -0.04 0.00 0.09 0.00 0.00 178.44 179.07 1xn1 h ALA 39 N 1.25 -0.10 -0.58 1.53 0.00 -0.04 0.53 119.26 121.84 1xn1 h ALA 39 Ca 0.29 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.15 1xn1 h ALA 39 Cb 0.11 0.04 -0.03 0.00 0.00 0.00 0.00 17.79 17.91 1xn1 h ALA 39 CO -0.04 -0.51 0.37 0.00 0.00 0.00 0.00 179.25 179.07 1xn1 h ALA 40 N 0.73 0.74 0.00 0.00 0.00 -0.75 0.37 119.26 120.35 1xn1 h ALA 40 Ca -0.01 -0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.76 1xn1 h ALA 40 Cb 0.16 -0.20 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1xn1 h ALA 40 CO 0.02 0.12 -0.54 0.87 0.00 0.00 0.00 179.25 179.72 1xn1 h LYS 41 N 0.74 0.00 -0.06 0.00 1.79 0.51 -3.31 116.57 116.24 1xn1 h LYS 41 Ca 0.22 0.00 -0.01 0.00 -2.18 0.00 0.00 60.65 58.68 1xn1 h LYS 41 Cb -0.03 0.00 -0.01 0.00 -1.58 0.00 0.00 32.23 30.62 1xn1 h LYS 41 CO -0.08 0.54 -0.08 0.25 -1.08 0.00 0.00 179.45 179.00 1xn1 n THR 42 N -3.34 2.04 -1.29 -0.16 -2.24 0.18 -4.92 114.28 104.54 1xn1 n THR 42 Ca 0.01 -2.39 -0.11 0.00 -2.27 0.00 0.00 64.05 59.29 1xn1 n THR 42 Cb 0.70 -0.25 -0.05 0.00 -2.10 0.00 0.00 70.33 68.63 1xn1 n THR 42 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xn1 n GLY 43 N -1.23 1.09 1.74 3.38 0.00 0.10 0.49 105.19 110.77 1xn1 n GLY 43 Ca 0.18 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.16 1xn1 n GLY 43 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xn1 n GLY 44 N -0.15 0.50 0.25 -0.02 0.00 0.37 -4.96 105.19 101.18 1xn1 n GLY 44 Ca -0.11 -0.44 0.07 0.00 0.00 0.00 0.00 46.02 45.53 1xn1 n GLY 44 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1xn1 n SER 45 N -0.23 1.31 -4.27 1.61 3.41 0.18 -4.87 113.62 110.77 1xn1 n SER 45 Ca -0.02 -1.16 -0.39 0.00 -0.26 0.00 0.00 58.87 57.04 1xn1 n SER 45 Cb 0.52 0.57 -0.11 0.00 -0.26 0.00 0.00 64.21 64.93 1xn1 n SER 45 CO 0.00 0.00 0.00 -0.69 -0.16 0.00 0.00 175.04 174.19 1xn1 s VAL 46 N -1.82 4.03 0.23 -3.33 1.01 -1.26 -2.19 120.40 117.07 1xn1 s VAL 46 Ca 0.10 -1.31 -0.30 0.00 0.00 0.00 0.00 61.98 60.47 1xn1 s VAL 46 Cb 0.11 -3.41 -0.09 0.00 0.00 0.00 0.00 36.38 32.99 1xn1 s VAL 46 CO 0.39 -0.39 1.38 -1.61 0.00 0.00 0.00 175.10 174.88 1xn1 s GLU 47 N 1.41 4.32 -0.26 2.72 2.02 -0.60 -4.87 118.70 123.44 1xn1 s GLU 47 Ca 0.02 2.19 0.02 0.00 0.02 0.00 0.00 54.97 57.22 1xn1 s GLU 47 Cb -0.21 -3.15 0.06 0.00 0.10 0.00 0.00 34.13 30.93 1xn1 s GLU 47 CO 0.02 -0.35 -0.07 0.08 0.02 0.00 0.00 175.26 174.96 1xn1 s VAL 48 N 0.06 1.94 -0.09 2.63 1.01 -1.26 -0.75 120.40 123.94 1xn1 s VAL 48 Ca 0.58 -1.55 -0.21 0.00 0.00 0.00 0.00 61.98 60.80 1xn1 s VAL 48 Cb -0.40 -2.14 -0.04 0.00 0.00 0.00 0.00 36.38 33.81 1xn1 s VAL 48 CO 0.41 -0.11 0.60 -1.61 0.00 0.00 0.00 175.10 174.38 1xn1 s GLU 49 N 1.19 4.39 -0.11 2.72 2.02 0.21 -4.93 118.70 124.19 1xn1 s GLU 49 Ca -0.06 0.69 -0.11 0.00 0.02 0.00 0.00 54.97 55.50 1xn1 s GLU 49 Cb -0.19 -3.44 -0.05 0.00 0.10 0.00 0.00 34.13 30.55 1xn1 s GLU 49 CO -0.06 0.12 0.25 0.42 0.02 0.00 0.00 175.26 176.01 1xn1 s ILE 50 N 0.69 5.32 -0.07 -1.63 1.09 -1.26 0.47 121.20 125.80 1xn1 s ILE 50 Ca 0.32 0.46 0.01 0.00 -1.10 0.00 0.00 60.65 60.34 1xn1 s ILE 50 Cb -0.17 -3.56 0.02 0.00 -1.06 0.00 0.00 42.46 37.70 1xn1 s ILE 50 CO 0.15 0.51 -0.07 -0.36 -0.10 0.00 0.00 174.94 175.07 1xn1 s PHE 51 N -0.39 1.14 -0.15 3.97 0.40 0.20 -4.92 117.98 118.22 1xn1 s PHE 51 Ca 0.17 -0.45 -0.11 0.00 -0.60 0.00 0.00 56.93 55.94 1xn1 s PHE 51 Cb -0.13 -0.96 -0.05 0.00 0.51 0.00 0.00 43.02 42.39 1xn1 s PHE 51 CO 0.05 -0.33 0.22 -0.51 0.70 0.00 0.00 175.22 175.35 1xn1 s ASP 52 N 1.23 6.38 0.16 1.36 1.01 -1.26 0.18 116.67 125.73 1xn1 s ASP 52 Ca -0.05 0.44 0.08 0.00 0.71 0.00 0.00 52.55 53.73 1xn1 s ASP 52 Cb -0.14 -2.14 -0.04 0.00 1.01 0.00 0.00 42.92 41.61 1xn1 s ASP 52 CO -0.02 0.20 -0.18 0.54 0.21 0.00 0.00 175.17 175.92 1xn1 s VAL 53 N 0.05 1.78 0.06 -1.27 0.11 -0.73 -4.94 120.40 115.45 1xn1 s VAL 53 Ca 0.14 -1.88 -0.30 0.00 -2.93 0.00 0.00 61.98 57.01 1xn1 s VAL 53 Cb -0.12 -1.81 -0.16 0.00 -1.53 0.00 0.00 36.38 32.76 1xn1 s VAL 53 CO 0.03 -0.31 1.45 -0.65 -3.33 0.00 0.00 175.10 172.29 1xn1 h PRO 54 N 3.31 -0.95 -4.73 1.54 0.11 -1.94 -0.14 132.00 129.20 1xn1 h PRO 54 Ca -0.42 0.06 -0.29 0.00 0.11 0.00 0.00 66.00 65.46 1xn1 h PRO 54 Cb 1.20 0.22 -0.15 0.00 0.11 0.00 0.00 31.00 32.38 1xn1 h PRO 54 CO 0.50 -0.63 -0.62 0.20 -0.21 0.00 0.00 178.00 177.24 1xn1 s GLY 55 N -1.84 1.57 0.40 -0.55 0.00 -1.26 -1.22 107.32 104.42 1xn1 s GLY 55 Ca -0.15 -1.78 0.18 0.00 0.00 0.00 0.00 44.72 42.97 1xn1 s GLY 55 CO 0.48 -1.49 1.77 0.00 0.00 0.00 0.00 173.10 173.86 1xn1 h ALA 56 N 2.51 2.23 -0.04 3.20 0.00 -1.91 0.26 119.26 125.51 1xn1 h ALA 56 Ca -0.37 0.06 0.01 0.00 0.00 0.00 0.00 54.91 54.61 1xn1 h ALA 56 Cb 1.25 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 19.07 1xn1 h ALA 56 CO 0.57 -0.64 0.05 -0.92 0.00 0.00 0.00 179.25 178.31 1xn1 h TYR 57 N 0.39 0.00 0.00 0.00 3.20 -1.96 0.01 116.97 118.61 1xn1 h TYR 57 Ca 0.60 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.47 1xn1 h TYR 57 Cb 1.51 0.00 0.00 0.00 1.54 0.00 0.00 36.73 39.78 1xn1 h TYR 57 CO -0.00 0.00 -0.28 0.39 -1.64 0.00 0.00 178.16 176.63 1xn1 n GLU 58 N -3.76 0.17 0.06 1.82 4.71 0.90 -4.36 120.64 120.18 1xn1 n GLU 58 Ca -0.02 0.09 -0.13 0.00 -0.01 0.00 0.00 57.16 57.09 1xn1 n GLU 58 Cb 0.14 -1.65 -0.08 0.00 -1.01 0.00 0.00 31.44 28.83 1xn1 n GLU 58 CO 0.00 0.00 0.00 0.82 0.09 0.00 0.00 177.13 178.04 1xn1 h ILE 59 N 0.00 1.05 -0.55 -3.67 2.04 -1.03 -3.09 117.51 112.26 1xn1 h ILE 59 Ca 0.00 -0.52 0.10 0.00 1.00 0.00 0.00 64.86 65.43 1xn1 h ILE 59 Cb 0.65 1.39 -0.11 0.00 -0.74 0.00 0.00 36.82 38.01 1xn1 h ILE 59 CO 0.00 0.13 -0.36 -0.65 0.00 0.00 0.00 178.15 177.27 1xn1 h PRO 60 N -0.36 -0.19 -0.55 2.37 0.11 -1.76 0.29 132.00 131.90 1xn1 h PRO 60 Ca -0.01 0.01 0.02 0.00 0.11 0.00 0.00 66.00 66.13 1xn1 h PRO 60 Cb 0.31 0.04 -0.03 0.00 0.11 0.00 0.00 31.00 31.43 1xn1 h PRO 60 CO 0.02 -0.13 0.35 1.25 -0.21 0.00 0.00 178.00 179.28 1xn1 h LEU 61 N -0.20 0.58 -1.17 2.35 5.85 -1.84 -0.18 115.31 120.71 1xn1 h LEU 61 Ca 0.21 -0.00 -0.03 0.00 0.84 0.00 0.00 57.88 58.89 1xn1 h LEU 61 Cb 0.55 -0.13 -0.03 0.00 0.37 0.00 0.00 40.66 41.43 1xn1 h LEU 61 CO -0.66 0.42 0.23 -0.74 -0.34 0.00 0.00 178.44 177.35 1xn1 h HIS 62 N 0.70 0.81 -0.03 1.25 2.76 -1.17 0.48 115.15 119.95 1xn1 h HIS 62 Ca 0.21 -0.04 -0.00 0.00 -2.20 0.00 0.00 60.37 58.34 1xn1 h HIS 62 Cb -0.02 -0.25 -0.00 0.00 1.55 0.00 0.00 27.41 28.68 1xn1 h HIS 62 CO -0.05 0.63 0.01 0.00 -1.30 0.00 0.00 177.93 177.22 1xn1 h ALA 63 N 1.45 0.04 -0.17 5.26 0.00 0.20 -1.37 119.26 124.67 1xn1 h ALA 63 Ca 0.19 -0.09 0.04 0.00 0.00 0.00 0.00 54.91 55.06 1xn1 h ALA 63 Cb 0.15 -0.01 -0.04 0.00 0.00 0.00 0.00 17.79 17.89 1xn1 h ALA 63 CO -0.02 -0.37 -0.07 -0.22 0.00 0.00 0.00 179.25 178.57 1xn1 h LYS 64 N -0.11 -0.05 0.17 0.00 3.64 -0.32 1.08 116.57 120.99 1xn1 h LYS 64 Ca 0.01 0.00 -0.01 0.00 -1.27 0.00 0.00 60.65 59.39 1xn1 h LYS 64 Cb 0.17 0.01 0.00 0.00 -0.41 0.00 0.00 32.23 32.00 1xn1 h LYS 64 CO -0.00 -0.03 -0.08 1.15 -2.27 0.00 0.00 179.45 178.22 1xn1 h THR 65 N -0.05 0.86 0.77 1.00 2.02 -0.86 0.23 112.91 116.87 1xn1 h THR 65 Ca 0.09 -0.14 -0.03 0.00 0.77 0.00 0.00 66.41 67.10 1xn1 h THR 65 Cb 0.19 0.95 -0.00 0.00 -1.74 0.00 0.00 68.15 67.54 1xn1 h THR 65 CO -0.21 0.03 -0.45 -0.07 0.37 0.00 0.00 175.52 175.20 1xn1 h LEU 66 N -0.29 -1.12 -0.82 2.58 3.38 -1.03 -2.28 115.31 115.72 1xn1 h LEU 66 Ca -0.02 0.06 0.14 0.00 0.09 0.00 0.00 57.88 58.14 1xn1 h LEU 66 Cb 0.23 0.32 -0.14 0.00 0.09 0.00 0.00 40.66 41.16 1xn1 h LEU 66 CO 0.04 -0.70 -0.35 0.00 0.09 0.00 0.00 178.44 177.52 1xn1 h ALA 67 N -0.99 0.13 -0.50 1.53 0.00 0.13 0.53 119.26 120.08 1xn1 h ALA 67 Ca -0.10 0.24 0.15 0.00 0.00 0.00 0.00 54.91 55.20 1xn1 h ALA 67 Cb 0.90 0.88 -0.02 0.00 0.00 0.00 0.00 17.79 19.55 1xn1 h ALA 67 CO 0.12 -0.62 0.36 0.00 0.00 0.00 0.00 179.25 179.11 1xn1 h ARG 68 N -0.06 0.00 0.00 0.00 3.08 -0.24 -0.64 114.38 116.51 1xn1 h ARG 68 Ca 0.31 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.36 1xn1 h ARG 68 Cb 0.58 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.63 1xn1 h ARG 68 CO -0.86 0.00 0.00 0.25 -1.07 0.00 0.00 179.97 178.29 1xn1 n THR 69 N -4.38 1.76 -3.62 2.04 -2.24 0.18 -4.82 114.28 103.20 1xn1 n THR 69 Ca 0.09 0.44 -0.26 0.00 -2.27 0.00 0.00 64.05 62.05 1xn1 n THR 69 Cb 0.58 -1.38 0.05 0.00 -2.10 0.00 0.00 70.33 67.48 1xn1 n THR 69 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xn1 n GLY 70 N -1.14 -0.53 0.00 3.38 0.00 -0.25 -4.85 105.19 101.80 1xn1 n GLY 70 Ca 0.01 0.21 0.05 0.00 0.00 0.00 0.00 46.02 46.29 1xn1 n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xn1 n ARG 71 N -4.72 2.00 -5.12 1.61 1.74 -1.26 -5.00 116.66 105.90 1xn1 n ARG 71 Ca 0.01 -0.05 -0.32 0.00 -0.77 0.00 0.00 57.85 56.72 1xn1 n ARG 71 Cb 0.55 -1.09 -0.15 0.00 -1.02 0.00 0.00 32.46 30.76 1xn1 n ARG 71 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 1xn1 s TYR 72 N -2.29 2.50 -0.42 -1.55 1.51 -1.26 -4.35 117.35 111.49 1xn1 s TYR 72 Ca -0.00 -0.32 0.25 0.00 -1.01 0.00 0.00 57.07 55.99 1xn1 s TYR 72 Cb 0.06 -1.56 0.62 0.00 -0.11 0.00 0.00 41.96 40.98 1xn1 s TYR 72 CO 0.38 0.06 1.71 0.00 -1.11 0.00 0.00 175.55 176.59 1xn1 h ALA 73 N 5.43 1.00 -2.26 3.71 0.00 -1.51 -3.47 119.26 122.16 1xn1 h ALA 73 Ca -0.44 0.00 0.13 0.00 0.00 0.00 0.00 54.91 54.60 1xn1 h ALA 73 Cb 1.13 0.00 -0.14 0.00 0.00 0.00 0.00 17.79 18.79 1xn1 h ALA 73 CO 0.48 0.00 0.50 0.00 0.00 0.00 0.00 179.25 180.24 1xn1 s ALA 74 N -3.26 -1.80 0.03 0.00 0.00 -1.25 -4.31 121.76 111.17 1xn1 s ALA 74 Ca 0.07 0.84 0.04 0.00 0.00 0.00 0.00 51.96 52.91 1xn1 s ALA 74 Cb 0.07 0.45 -0.02 0.00 0.00 0.00 0.00 23.12 23.62 1xn1 s ALA 74 CO 0.62 -0.77 -0.13 0.42 0.00 0.00 0.00 175.76 175.91 1xn1 s ILE 75 N -3.13 1.02 -0.15 0.00 1.01 0.13 -2.59 121.20 117.49 1xn1 s ILE 75 Ca 0.07 -0.91 0.02 0.00 0.00 0.00 0.00 60.65 59.83 1xn1 s ILE 75 Cb -0.01 -0.92 0.01 0.00 0.01 0.00 0.00 42.46 41.55 1xn1 s ILE 75 CO -0.07 0.02 -0.21 -0.69 0.00 0.00 0.00 174.94 173.99 1xn1 s VAL 76 N -0.78 2.05 -0.34 2.92 1.01 0.17 0.08 120.40 125.50 1xn1 s VAL 76 Ca 0.01 -0.97 -0.11 0.00 0.00 0.00 0.00 61.98 60.92 1xn1 s VAL 76 Cb -0.07 -1.82 0.01 0.00 0.00 0.00 0.00 36.38 34.49 1xn1 s VAL 76 CO 0.01 0.55 0.19 -0.83 0.00 0.00 0.00 175.10 175.02 1xn1 s GLY 77 N 0.92 1.91 -0.12 4.51 0.00 -0.40 -0.13 107.32 114.00 1xn1 s GLY 77 Ca -0.04 -1.53 0.02 0.00 0.00 0.00 0.00 44.72 43.16 1xn1 s GLY 77 CO -0.04 0.77 -0.17 0.00 0.00 0.00 0.00 173.10 173.66 1xn1 s ALA 78 N 1.61 2.44 -0.21 3.20 0.00 0.41 0.47 121.76 129.68 1xn1 s ALA 78 Ca 0.04 -0.92 -0.28 0.00 0.00 0.00 0.00 51.96 50.79 1xn1 s ALA 78 Cb -0.18 -1.05 0.13 0.00 0.00 0.00 0.00 23.12 22.02 1xn1 s ALA 78 CO 0.07 0.27 1.06 0.00 0.00 0.00 0.00 175.76 177.16 1xn1 s ALA 79 N 0.33 -1.97 -0.82 0.00 0.00 -0.47 -1.00 121.76 117.83 1xn1 s ALA 79 Ca -0.14 1.69 -0.08 0.00 0.00 0.00 0.00 51.96 53.44 1xn1 s ALA 79 Cb -0.17 -1.03 0.21 0.00 0.00 0.00 0.00 23.12 22.14 1xn1 s ALA 79 CO 0.07 -0.27 0.71 0.12 0.00 0.00 0.00 175.76 176.39 1xn1 s PHE 80 N -0.68 3.74 -0.62 0.00 5.99 -1.26 -0.88 117.98 124.27 1xn1 s PHE 80 Ca 0.01 -2.50 -0.21 0.00 0.00 0.00 0.00 56.93 54.23 1xn1 s PHE 80 Cb -0.02 -3.53 0.08 0.00 0.00 0.00 0.00 43.02 39.55 1xn1 s PHE 80 CO -0.02 -0.89 0.85 0.08 -0.00 0.00 0.00 175.22 175.24 1xn1 s VAL 81 N -0.37 4.54 0.38 3.12 1.01 -0.43 -4.86 120.40 123.79 1xn1 s VAL 81 Ca 0.21 -0.54 0.08 0.00 0.00 0.00 0.00 61.98 61.72 1xn1 s VAL 81 Cb -0.13 -4.58 -0.04 0.00 0.00 0.00 0.00 36.38 31.63 1xn1 s VAL 81 CO -0.08 -1.28 0.24 0.27 0.00 0.00 0.00 175.10 174.26 1xn1 s ILE 82 N 3.48 2.76 -0.51 2.22 -5.25 -1.26 -3.85 121.20 118.80 1xn1 s ILE 82 Ca 0.18 -1.56 -0.28 0.00 -0.99 0.00 0.00 60.65 58.01 1xn1 s ILE 82 Cb -0.19 -3.01 0.01 0.00 2.95 0.00 0.00 42.46 42.21 1xn1 s ILE 82 CO 0.10 -0.08 1.47 -0.62 -1.79 0.00 0.00 174.94 174.02 1xn1 s ASP 83 N -3.96 6.12 0.61 4.36 -1.08 -1.26 -4.67 116.67 116.79 1xn1 s ASP 83 Ca 0.42 0.51 0.32 0.00 -0.52 0.00 0.00 52.55 53.28 1xn1 s ASP 83 Cb -0.01 -2.54 1.79 0.00 -1.46 0.00 0.00 42.92 40.70 1xn1 s ASP 83 CO 0.25 -1.67 2.13 1.23 0.52 0.00 0.00 175.17 177.62 1xn1 h GLY 84 N 13.09 0.00 0.00 2.66 0.00 -1.93 -3.45 103.07 113.43 1xn1 h GLY 84 Ca -0.27 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.06 1xn1 h GLY 84 CO 1.14 0.00 0.00 0.61 0.00 0.00 0.00 176.54 178.29 1xn1 n GLY 85 N -1.32 2.87 0.05 4.60 0.00 -1.26 -4.75 105.19 105.38 1xn1 n GLY 85 Ca 0.00 0.00 -0.05 0.00 0.00 0.00 0.00 46.02 45.98 1xn1 n GLY 85 CO 0.00 0.00 0.00 1.39 0.00 0.00 0.00 173.32 174.71 1xn1 n ILE 86 N -0.20 0.94 -4.02 -0.61 -0.00 -1.26 -5.03 119.36 109.18 1xn1 n ILE 86 Ca 0.00 0.29 -0.22 0.00 -0.00 0.00 0.00 62.75 62.82 1xn1 n ILE 86 Cb 0.00 -2.06 -0.04 0.00 -0.00 0.00 0.00 39.64 37.54 1xn1 n ILE 86 CO 0.00 0.00 0.00 -0.31 -0.00 0.00 0.00 176.55 176.24 1xn1 s TYR 87 N -2.04 3.05 -0.36 1.39 1.51 -1.26 -5.07 117.35 114.56 1xn1 s TYR 87 Ca -0.15 -0.17 -0.29 0.00 -1.01 0.00 0.00 57.07 55.46 1xn1 s TYR 87 Cb 0.02 -1.53 0.02 0.00 -0.11 0.00 0.00 41.96 40.37 1xn1 s TYR 87 CO 0.22 0.42 1.08 1.03 -1.11 0.00 0.00 175.55 177.18 1xn1 s ARG 88 N -3.89 3.97 -0.05 -0.62 0.52 -1.26 -3.89 118.95 113.73 1xn1 s ARG 88 Ca 0.35 0.92 -0.20 0.00 -0.52 0.00 0.00 55.73 56.28 1xn1 s ARG 88 Cb -0.07 -3.78 -0.14 0.00 0.52 0.00 0.00 34.95 31.47 1xn1 s ARG 88 CO 0.25 -1.01 0.80 1.12 0.02 0.00 0.00 175.30 176.48 1xn1 h HIS 89 N 8.38 -0.22 -0.97 -0.53 2.07 -1.96 -3.36 115.15 118.55 1xn1 h HIS 89 Ca -0.21 -0.01 0.30 0.00 -2.85 0.00 0.00 60.37 57.60 1xn1 h HIS 89 Cb 1.06 0.07 -0.06 0.00 2.57 0.00 0.00 27.41 31.06 1xn1 h HIS 89 CO 0.87 0.18 0.68 -0.40 -3.07 0.00 0.00 177.93 176.18 1xn1 n ASP 90 N -4.93 0.05 0.48 3.10 3.85 -1.26 0.55 116.55 118.39 1xn1 n ASP 90 Ca -0.07 0.66 -0.19 0.00 -0.71 0.00 0.00 54.79 54.48 1xn1 n ASP 90 Cb 0.25 -0.33 -0.09 0.00 -1.35 0.00 0.00 41.12 39.61 1xn1 n ASP 90 CO 0.00 0.00 0.00 -0.26 -1.01 0.00 0.00 177.20 175.93 1xn1 h PHE 91 N 0.00 -1.14 -0.34 2.11 0.05 -2.00 0.39 116.94 116.02 1xn1 h PHE 91 Ca 0.52 -0.03 0.02 0.00 3.82 0.00 0.00 57.97 62.31 1xn1 h PHE 91 Cb 1.91 0.38 -0.03 0.00 2.00 0.00 0.00 35.95 40.21 1xn1 h PHE 91 CO -0.00 -0.71 0.17 0.28 -0.18 0.00 0.00 178.31 177.87 1xn1 h VAL 92 N -1.23 0.98 -0.42 -0.55 2.07 -0.13 0.04 116.25 117.01 1xn1 h VAL 92 Ca -0.13 -0.12 0.06 0.00 0.82 0.00 0.00 66.70 67.33 1xn1 h VAL 92 Cb 0.94 0.60 -0.09 0.00 -1.52 0.00 0.00 31.29 31.22 1xn1 h VAL 92 CO 0.21 0.06 -0.50 0.00 0.02 0.00 0.00 177.57 177.36 1xn1 h ALA 93 N 1.18 -0.62 0.08 1.67 0.00 -1.11 0.14 119.26 120.59 1xn1 h ALA 93 Ca 0.14 0.03 0.02 0.00 0.00 0.00 0.00 54.91 55.10 1xn1 h ALA 93 Cb 0.05 1.03 -0.03 0.00 0.00 0.00 0.00 17.79 18.84 1xn1 h ALA 93 CO -0.10 -0.97 -0.21 1.15 0.00 0.00 0.00 179.25 179.12 1xn1 h THR 94 N -0.36 0.52 -1.00 0.00 2.02 0.15 0.96 112.91 115.21 1xn1 h THR 94 Ca 0.11 0.00 0.23 0.00 0.77 0.00 0.00 66.41 67.52 1xn1 h THR 94 Cb 0.59 0.52 -0.12 0.00 -1.74 0.00 0.00 68.15 67.41 1xn1 h THR 94 CO -0.60 0.00 0.59 0.00 0.37 0.00 0.00 175.52 175.88 1xn1 h ALA 95 N 0.44 1.74 0.12 6.16 0.00 0.27 0.52 119.26 128.51 1xn1 h ALA 95 Ca 0.04 0.12 -0.01 0.00 0.00 0.00 0.00 54.91 55.06 1xn1 h ALA 95 Cb 0.41 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.21 1xn1 h ALA 95 CO -0.14 -0.23 -0.06 0.28 0.00 0.00 0.00 179.25 179.11 1xn1 h VAL 96 N 0.61 0.76 -0.63 0.00 2.07 -0.07 0.41 116.25 119.40 1xn1 h VAL 96 Ca 0.63 -1.28 0.06 0.00 0.82 0.00 0.00 66.70 66.92 1xn1 h VAL 96 Cb 1.15 1.36 -0.04 0.00 -1.52 0.00 0.00 31.29 32.23 1xn1 h VAL 96 CO -0.46 0.23 0.41 0.40 0.02 0.00 0.00 177.57 178.17 1xn1 h ILE 97 N -0.94 1.00 0.30 4.57 2.04 -0.58 -1.39 117.51 122.52 1xn1 h ILE 97 Ca -0.02 -0.21 -0.01 0.00 1.00 0.00 0.00 64.86 65.62 1xn1 h ILE 97 Cb 0.49 0.33 0.00 0.00 -0.74 0.00 0.00 36.82 36.90 1xn1 h ILE 97 CO 0.03 0.11 -0.15 0.78 0.00 0.00 0.00 178.15 178.92 1xn1 h ASN 98 N 0.61 -0.34 -0.80 1.72 -0.26 -0.98 -3.02 115.58 112.51 1xn1 h ASN 98 Ca 0.27 -0.20 0.07 0.00 -0.56 0.00 0.00 56.30 55.89 1xn1 h ASN 98 Cb 0.28 0.09 -0.10 0.00 -1.06 0.00 0.00 38.32 37.53 1xn1 h ASN 98 CO -0.08 0.08 -0.47 0.61 -1.06 0.00 0.00 177.43 176.51 1xn1 n GLY 99 N -0.04 -2.70 0.28 2.83 0.00 0.13 0.38 105.19 106.06 1xn1 n GLY 99 Ca -0.09 1.07 -0.04 0.00 0.00 0.00 0.00 46.02 46.95 1xn1 n GLY 99 CO 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 173.32 172.99 1xn1 h MET 100 N 0.00 -0.11 -0.39 1.61 2.86 -1.38 1.39 114.93 118.91 1xn1 h MET 100 Ca 0.13 0.01 0.08 0.00 -2.06 0.00 0.00 59.70 57.86 1xn1 h MET 100 Cb 0.33 0.02 -0.09 0.00 0.06 0.00 0.00 31.60 31.92 1xn1 h MET 100 CO -0.75 -0.07 -0.22 1.98 1.06 0.00 0.00 176.91 178.90 1xn1 h MET 101 N -0.11 -0.16 0.09 1.72 -1.53 -0.32 0.31 114.93 114.94 1xn1 h MET 101 Ca 0.23 0.01 0.02 0.00 -3.44 0.00 0.00 59.70 56.52 1xn1 h MET 101 Cb 0.48 0.04 -0.03 0.00 -0.55 0.00 0.00 31.60 31.53 1xn1 h MET 101 CO -0.57 -0.10 -0.23 0.37 0.14 0.00 0.00 176.91 176.52 1xn1 h GLN 102 N -0.16 -0.39 -0.64 0.39 4.15 0.38 -2.57 115.11 116.26 1xn1 h GLN 102 Ca 0.19 0.03 0.05 0.00 0.77 0.00 0.00 58.65 59.69 1xn1 h GLN 102 Cb 0.45 0.09 -0.05 0.00 0.21 0.00 0.00 27.48 28.18 1xn1 h GLN 102 CO -0.48 -0.26 0.36 0.28 -1.93 0.00 0.00 178.83 176.79 1xn1 h VAL 103 N -0.41 0.97 0.00 2.39 2.07 0.26 -1.38 116.25 120.15 1xn1 h VAL 103 Ca 0.03 -0.23 -0.06 0.00 0.82 0.00 0.00 66.70 67.26 1xn1 h VAL 103 Cb 0.44 0.25 -0.01 0.00 -1.52 0.00 0.00 31.29 30.45 1xn1 h VAL 103 CO -0.14 0.12 -0.29 0.06 0.02 0.00 0.00 177.57 177.34 1xn1 h GLN 104 N 0.66 0.00 -0.02 1.57 3.07 -0.26 0.15 115.11 120.29 1xn1 h GLN 104 Ca 0.29 0.00 -0.07 0.00 0.09 0.00 0.00 58.65 58.95 1xn1 h GLN 104 Cb 0.17 0.00 0.01 0.00 0.08 0.00 0.00 27.48 27.73 1xn1 h GLN 104 CO -0.17 0.29 -0.28 -0.07 0.09 0.00 0.00 178.83 178.69 1xn1 h LEU 105 N 0.00 0.28 -0.32 0.06 3.38 -1.07 0.14 115.31 117.77 1xn1 h LEU 105 Ca -0.00 -0.74 0.06 0.00 0.09 0.00 0.00 57.88 57.29 1xn1 h LEU 105 Cb 0.70 -0.08 -0.06 0.00 0.09 0.00 0.00 40.66 41.31 1xn1 h LEU 105 CO 0.04 0.98 -0.05 -0.08 0.09 0.00 0.00 178.44 179.41 1xn1 h GLU 106 N -0.40 0.03 0.00 1.13 4.81 -0.98 -3.10 114.58 116.07 1xn1 h GLU 106 Ca -0.03 -0.00 -0.13 0.00 -0.13 0.00 0.00 59.36 59.07 1xn1 h GLU 106 Cb 1.01 -0.01 -0.02 0.00 0.63 0.00 0.00 28.75 30.36 1xn1 h GLU 106 CO 0.06 0.02 -1.08 1.79 -0.73 0.00 0.00 179.01 179.06 1xn1 h THR 107 N 0.03 0.54 0.00 0.32 1.35 -0.77 -3.48 112.91 110.90 1xn1 h THR 107 Ca 0.15 -1.93 0.00 0.00 -0.55 0.00 0.00 66.41 64.08 1xn1 h THR 107 Cb 0.23 2.08 0.00 0.00 -1.73 0.00 0.00 68.15 68.73 1xn1 h THR 107 CO -0.30 0.31 0.00 -0.62 -0.25 0.00 0.00 175.52 174.65 1xn1 n GLU 108 N -2.97 0.00 -2.79 4.72 -0.58 0.47 -4.97 120.64 114.53 1xn1 n GLU 108 Ca -0.05 0.00 -0.41 0.00 -0.42 0.00 0.00 57.16 56.28 1xn1 n GLU 108 Cb 0.77 -1.06 -0.03 0.00 -0.57 0.00 0.00 31.44 30.55 1xn1 n GLU 108 CO 0.00 0.00 0.00 0.08 -0.48 0.00 0.00 177.13 176.73 1xn1 s VAL 109 N -2.37 4.91 0.21 2.62 1.01 -1.22 -4.97 120.40 120.59 1xn1 s VAL 109 Ca 0.00 1.92 -0.30 0.00 0.00 0.00 0.00 61.98 63.60 1xn1 s VAL 109 Cb 0.00 -4.26 -0.09 0.00 0.00 0.00 0.00 36.38 32.04 1xn1 s VAL 109 CO 0.00 0.18 1.31 -2.84 0.00 0.00 0.00 175.10 173.74 1xn1 s PRO 110 N 1.00 4.39 -0.31 2.72 0.02 -1.26 -4.31 135.00 137.25 1xn1 s PRO 110 Ca 0.49 2.07 0.03 0.00 0.02 0.00 0.00 61.00 63.61 1xn1 s PRO 110 Cb -0.20 -3.18 0.09 0.00 0.02 0.00 0.00 34.50 31.22 1xn1 s PRO 110 CO 0.25 -0.24 -0.00 0.08 -0.33 0.00 0.00 177.00 176.77 1xn1 s VAL 111 N -0.04 2.09 0.27 3.83 1.01 -1.26 0.17 120.40 126.48 1xn1 s VAL 111 Ca 0.56 -1.99 -0.29 0.00 0.00 0.00 0.00 61.98 60.26 1xn1 s VAL 111 Cb -0.37 -2.43 -0.09 0.00 0.00 0.00 0.00 36.38 33.49 1xn1 s VAL 111 CO 0.40 -0.40 0.97 -0.76 0.00 0.00 0.00 175.10 175.30 1xn1 s LEU 112 N 1.04 4.54 -0.23 3.92 1.02 0.11 -4.86 118.68 124.22 1xn1 s LEU 112 Ca 0.04 1.97 -0.08 0.00 0.02 0.00 0.00 54.13 56.08 1xn1 s LEU 112 Cb -0.19 -3.74 -0.04 0.00 0.02 0.00 0.00 46.19 42.24 1xn1 s LEU 112 CO -0.08 0.03 0.10 -0.55 0.02 0.00 0.00 176.35 175.87 1xn1 s SER 113 N -1.26 5.60 -0.26 2.29 0.15 -1.26 -1.28 113.70 117.68 1xn1 s SER 113 Ca 0.44 -0.02 0.14 0.00 0.70 0.00 0.00 55.95 57.21 1xn1 s SER 113 Cb -0.25 -2.00 0.48 0.00 -1.71 0.00 0.00 66.02 62.54 1xn1 s SER 113 CO 0.31 0.05 1.16 0.52 1.20 0.00 0.00 173.24 176.48 1xn1 n VAL 114 N 4.34 1.91 -3.39 4.45 0.31 0.18 -4.92 118.33 121.21 1xn1 n VAL 114 Ca -0.16 -3.52 -0.45 0.00 -0.01 0.00 0.00 64.34 60.20 1xn1 n VAL 114 Cb 0.52 -0.04 -0.03 0.00 -0.91 0.00 0.00 33.84 33.38 1xn1 n VAL 114 CO 0.00 0.00 0.00 -0.69 -1.32 0.00 0.00 176.83 174.82 1xn1 s VAL 115 N -4.01 5.36 -0.04 2.52 1.01 -1.07 -1.37 120.40 122.79 1xn1 s VAL 115 Ca 0.40 -2.60 -0.15 0.00 0.00 0.00 0.00 61.98 59.64 1xn1 s VAL 115 Cb 0.37 -4.32 -0.05 0.00 0.00 0.00 0.00 36.38 32.38 1xn1 s VAL 115 CO -0.01 -1.01 0.39 -0.76 0.00 0.00 0.00 175.10 173.71 1xn1 s LEU 116 N 0.05 4.42 -0.45 3.92 2.01 -0.06 -4.88 118.68 123.70 1xn1 s LEU 116 Ca 0.18 0.87 0.03 0.00 0.01 0.00 0.00 54.13 55.23 1xn1 s LEU 116 Cb -0.11 -2.55 0.12 0.00 0.01 0.00 0.00 46.19 43.66 1xn1 s LEU 116 CO -0.08 0.26 0.21 -0.89 1.01 0.00 0.00 176.35 176.86 1xn1 s THR 117 N -0.69 2.03 0.77 5.49 2.01 -1.25 -1.32 115.64 122.67 1xn1 s THR 117 Ca 0.23 -2.77 -0.15 0.00 0.31 0.00 0.00 61.69 59.31 1xn1 s THR 117 Cb -0.16 -2.43 0.06 0.00 0.01 0.00 0.00 72.50 69.97 1xn1 s THR 117 CO 0.11 -0.79 1.22 -0.81 -0.69 0.00 0.00 174.62 173.66 1xn1 n PRO 118 N 3.57 0.42 -0.02 4.92 -0.04 -1.26 -4.93 135.00 137.66 1xn1 n PRO 118 Ca 0.05 0.21 -0.12 0.00 -0.04 0.00 0.00 63.50 63.61 1xn1 n PRO 118 Cb 0.35 -2.45 -0.07 0.00 -0.04 0.00 0.00 33.50 31.29 1xn1 n PRO 118 CO 0.00 0.00 0.00 0.45 -0.04 0.00 0.00 175.50 175.91 1xn1 h HIS 119 N -0.54 0.13 -3.97 0.54 3.86 -1.99 -3.44 115.15 109.75 1xn1 h HIS 119 Ca -0.47 -0.02 -0.35 0.00 -1.16 0.00 0.00 60.37 58.36 1xn1 h HIS 119 Cb 1.31 -0.04 -0.23 0.00 1.06 0.00 0.00 27.41 29.51 1xn1 h HIS 119 CO 0.45 0.33 -0.76 -1.01 0.86 0.00 0.00 177.93 177.80 1xn1 s HIS 120 N -5.20 0.91 -0.30 2.45 3.76 -1.26 -4.90 115.29 110.75 1xn1 s HIS 120 Ca -0.14 -0.40 -0.12 0.00 -0.15 0.00 0.00 55.06 54.24 1xn1 s HIS 120 Cb 0.05 -0.53 0.18 0.00 1.11 0.00 0.00 32.58 33.38 1xn1 s HIS 120 CO 0.69 -0.01 1.03 0.12 -0.85 0.00 0.00 174.74 175.72 1xn1 s PHE 121 N -1.07 -0.56 -0.25 1.40 5.36 -1.26 -5.05 117.98 116.56 1xn1 s PHE 121 Ca -0.04 0.54 0.12 0.00 -0.96 0.00 0.00 56.93 56.59 1xn1 s PHE 121 Cb -0.08 0.18 0.52 0.00 -0.34 0.00 0.00 43.02 43.29 1xn1 s PHE 121 CO 0.01 -0.31 1.47 0.72 -1.46 0.00 0.00 175.22 175.65 1xn1 n HIS 121 N 5.41 1.12 -3.94 10.12 8.25 -1.26 -4.82 115.22 130.10 1xn1 n HIS 121 Ca -0.04 -1.31 -0.26 0.00 -0.26 0.00 0.00 57.72 55.85 1xn1 n HIS 121 Cb 0.54 -0.44 -0.01 0.00 1.12 0.00 0.00 29.99 31.20 1xn1 n HIS 121 CO 0.00 0.00 0.00 -1.91 0.64 0.00 0.00 176.34 175.07 1xn1 n GLU 121 N -0.88 -3.55 -3.69 -0.41 4.07 -1.26 -4.98 120.64 109.93 1xn1 n GLU 121 Ca 0.30 0.43 -0.20 0.00 -0.06 0.00 0.00 57.16 57.63 1xn1 n GLU 121 Cb 1.01 -4.68 -0.02 0.00 -0.06 0.00 0.00 31.44 27.69 1xn1 n GLU 121 CO 0.00 0.00 0.00 -1.54 -0.06 0.00 0.00 177.13 175.53 1xn1 s SER 121 N -4.26 5.68 0.04 4.31 1.04 -1.26 -4.87 113.70 114.37 1xn1 s SER 121 Ca 0.08 -0.31 -0.11 0.00 0.48 0.00 0.00 55.95 56.09 1xn1 s SER 121 Cb -0.04 -1.18 -0.05 0.00 0.10 0.00 0.00 66.02 64.86 1xn1 s SER 121 CO 0.88 -0.35 1.18 0.07 0.98 0.00 0.00 173.24 176.00 1xn1 h LYS 122 N 1.10 -0.22 -1.00 4.02 -0.00 -1.99 0.20 116.57 118.70 1xn1 h LYS 122 Ca -0.46 0.01 0.13 0.00 -0.00 0.00 0.00 60.65 60.34 1xn1 h LYS 122 Cb 1.25 0.05 -0.15 0.00 -0.00 0.00 0.00 32.23 33.38 1xn1 h LYS 122 CO 0.56 -0.15 -0.45 -0.85 -0.00 0.00 0.00 179.45 178.56 1xn1 n GLU 123 N -3.45 -0.30 0.18 0.07 0.00 -1.26 -0.88 120.64 115.00 1xn1 n GLU 123 Ca -0.02 1.52 -0.10 0.00 0.00 0.00 0.00 57.16 58.56 1xn1 n GLU 123 Cb 0.13 -2.26 -0.05 0.00 0.00 0.00 0.00 31.44 29.26 1xn1 n GLU 123 CO 0.00 0.00 0.00 0.45 0.00 0.00 0.00 177.13 177.58 1xn1 h HIS 124 N 0.00 -0.71 -0.66 -1.84 3.86 -1.88 -1.34 115.15 112.57 1xn1 h HIS 124 Ca 0.29 0.00 0.09 0.00 -1.16 0.00 0.00 60.37 59.59 1xn1 h HIS 124 Cb 0.53 0.27 -0.11 0.00 1.06 0.00 0.00 27.41 29.16 1xn1 h HIS 124 CO -0.92 -0.37 -0.45 1.25 0.86 0.00 0.00 177.93 178.30 1xn1 h HIS 125 N -0.57 -1.32 -0.51 2.45 6.17 0.16 0.21 115.15 121.73 1xn1 h HIS 125 Ca -0.04 0.09 0.03 0.00 0.71 0.00 0.00 60.37 61.16 1xn1 h HIS 125 Cb 0.48 0.67 -0.03 0.00 2.52 0.00 0.00 27.41 31.05 1xn1 h HIS 125 CO -0.10 -0.42 0.34 -0.44 0.71 0.00 0.00 177.93 178.03 1xn1 h ASP 126 N -0.18 0.49 0.03 3.26 3.32 -1.02 -0.50 116.42 121.81 1xn1 h ASP 126 Ca 0.19 -0.01 -0.00 0.00 0.02 0.00 0.00 57.03 57.24 1xn1 h ASP 126 Cb 0.55 -0.11 0.00 0.00 0.22 0.00 0.00 39.33 39.99 1xn1 h ASP 126 CO -0.74 0.34 -0.01 0.15 -1.72 0.00 0.00 179.24 177.25 1xn1 h PHE 127 N 0.57 -0.04 0.00 4.55 3.57 0.60 -1.57 116.94 124.62 1xn1 h PHE 127 Ca 0.21 -0.00 -0.03 0.00 3.53 0.00 0.00 57.97 61.67 1xn1 h PHE 127 Cb 0.12 0.01 -0.00 0.00 2.79 0.00 0.00 35.95 38.86 1xn1 h PHE 127 CO -0.00 0.00 -0.16 0.74 -2.23 0.00 0.00 178.31 176.66 1xn1 h PHE 128 N -0.07 0.00 -0.57 0.41 -1.00 -0.98 -0.61 116.94 114.12 1xn1 h PHE 128 Ca -0.00 0.00 -0.06 0.00 2.81 0.00 0.00 57.97 60.72 1xn1 h PHE 128 Cb 0.06 0.00 -0.03 0.00 3.61 0.00 0.00 35.95 39.59 1xn1 h PHE 128 CO -0.07 0.16 0.11 1.25 -1.61 0.00 0.00 178.31 178.16 1xn1 h HIS 129 N 0.00 0.92 -0.01 -0.55 2.76 -0.86 0.13 115.15 117.55 1xn1 h HIS 129 Ca -0.00 -0.10 -0.13 0.00 -2.20 0.00 0.00 60.37 57.94 1xn1 h HIS 129 Cb 1.02 -0.26 0.01 0.00 1.55 0.00 0.00 27.41 29.73 1xn1 h HIS 129 CO 0.00 0.78 -0.49 0.00 -1.30 0.00 0.00 177.93 176.92 1xn1 h ALA 130 N 1.27 0.07 -0.37 5.26 0.00 -0.95 -3.33 119.26 121.21 1xn1 h ALA 130 Ca 0.18 -0.53 -0.10 0.00 0.00 0.00 0.00 54.91 54.45 1xn1 h ALA 130 Cb 0.34 0.02 -0.02 0.00 0.00 0.00 0.00 17.79 18.14 1xn1 h ALA 130 CO 0.00 0.28 -0.19 1.25 0.00 0.00 0.00 179.25 180.59 1xn1 h HIS 131 N -0.19 0.79 0.00 0.00 6.17 -0.89 -2.63 115.15 118.40 1xn1 h HIS 131 Ca -0.06 -0.16 -0.00 0.00 0.71 0.00 0.00 60.37 60.85 1xn1 h HIS 131 Cb 1.21 -0.20 -0.00 0.00 2.52 0.00 0.00 27.41 30.94 1xn1 h HIS 131 CO 0.15 0.84 -0.01 0.74 0.71 0.00 0.00 177.93 180.37 1xn1 h PHE 132 N 0.63 0.00 -0.23 5.26 -1.00 -0.84 0.26 116.94 121.01 1xn1 h PHE 132 Ca 0.10 0.00 -0.08 0.00 2.81 0.00 0.00 57.97 60.80 1xn1 h PHE 132 Cb 0.67 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 40.22 1xn1 h PHE 132 CO 0.03 0.01 -0.15 -0.22 -1.61 0.00 0.00 178.31 176.37 1xn1 h LYS 133 N 0.00 0.51 0.30 1.51 3.64 -1.57 0.16 116.57 121.11 1xn1 h LYS 133 Ca -0.00 -0.24 -0.01 0.00 -1.27 0.00 0.00 60.65 59.13 1xn1 h LYS 133 Cb 0.04 -0.01 0.00 0.00 -0.41 0.00 0.00 32.23 31.86 1xn1 h LYS 133 CO 0.00 0.80 -0.14 0.28 -2.27 0.00 0.00 179.45 178.12 1xn1 h VAL 134 N 0.21 0.73 -0.65 2.00 2.07 -0.87 -2.23 116.25 117.51 1xn1 h VAL 134 Ca 0.05 -0.15 0.08 0.00 0.82 0.00 0.00 66.70 67.50 1xn1 h VAL 134 Cb 0.67 0.81 -0.04 0.00 -1.52 0.00 0.00 31.29 31.21 1xn1 h VAL 134 CO 0.04 0.03 0.43 0.11 0.02 0.00 0.00 177.57 178.20 1xn1 h LYS 135 N -0.48 0.54 -0.40 1.57 1.79 -0.56 -1.09 116.57 117.95 1xn1 h LYS 135 Ca -0.04 -0.03 -0.12 0.00 -2.18 0.00 0.00 60.65 58.28 1xn1 h LYS 135 Cb 0.36 -0.12 -0.01 0.00 -1.58 0.00 0.00 32.23 30.87 1xn1 h LYS 135 CO 0.07 0.36 -0.22 0.78 -1.08 0.00 0.00 179.45 179.36 1xn1 h GLY 136 N 0.56 0.86 0.74 3.86 0.00 -0.35 -1.39 103.07 107.35 1xn1 h GLY 136 Ca 0.29 -0.73 -0.00 0.00 0.00 0.00 0.00 47.33 46.89 1xn1 h GLY 136 CO -0.09 0.67 -0.02 -2.08 0.00 0.00 0.00 176.54 175.02 1xn1 h VAL 137 N 0.69 1.15 -0.85 4.60 2.07 -0.63 -0.57 116.25 122.70 1xn1 h VAL 137 Ca 0.10 -0.59 0.08 0.00 0.82 0.00 0.00 66.70 67.11 1xn1 h VAL 137 Cb 0.73 1.54 -0.07 0.00 -1.52 0.00 0.00 31.29 31.97 1xn1 h VAL 137 CO 0.06 0.15 0.51 -0.33 0.02 0.00 0.00 177.57 177.98 1xn1 h GLU 138 N -0.31 0.87 -0.17 1.57 5.08 -1.32 0.35 114.58 120.66 1xn1 h GLU 138 Ca -0.01 -0.05 0.05 0.00 -1.00 0.00 0.00 59.36 58.35 1xn1 h GLU 138 Cb 0.28 -0.20 -0.05 0.00 0.50 0.00 0.00 28.75 29.28 1xn1 h GLU 138 CO 0.01 0.58 -0.17 0.00 -1.00 0.00 0.00 179.01 178.42 1xn1 h ALA 139 N 1.43 -0.07 -0.10 3.43 0.00 -0.95 0.72 119.26 123.71 1xn1 h ALA 139 Ca 0.39 0.06 0.04 0.00 0.00 0.00 0.00 54.91 55.40 1xn1 h ALA 139 Cb 0.27 0.36 -0.05 0.00 0.00 0.00 0.00 17.79 18.37 1xn1 h ALA 139 CO -0.21 -0.61 -0.17 0.00 0.00 0.00 0.00 179.25 178.25 1xn1 h ALA 140 N 0.87 -0.13 0.00 0.00 0.00 0.70 0.42 119.26 121.12 1xn1 h ALA 140 Ca 0.11 0.04 0.00 0.00 0.00 0.00 0.00 54.91 55.06 1xn1 h ALA 140 Cb 0.36 0.34 0.00 0.00 0.00 0.00 0.00 17.79 18.49 1xn1 h ALA 140 CO -0.29 -0.64 0.00 0.72 0.00 0.00 0.00 179.25 179.05 1xn1 n HIS 141 N -5.32 0.70 -0.06 0.00 -0.00 0.10 -1.97 115.22 108.68 1xn1 n HIS 141 Ca -0.03 0.32 -0.12 0.00 -0.00 0.00 0.00 57.72 57.88 1xn1 n HIS 141 Cb 0.23 -1.01 -0.14 0.00 -0.00 0.00 0.00 29.99 29.07 1xn1 n HIS 141 CO 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 176.34 176.34 1xn1 n ALA 142 N -1.75 1.38 0.36 -1.41 0.00 0.24 -3.28 120.51 116.05 1xn1 n ALA 142 Ca 0.00 -0.96 -0.14 0.00 0.00 0.00 0.00 53.44 52.34 1xn1 n ALA 142 Cb 0.13 -0.52 -0.07 0.00 0.00 0.00 0.00 19.45 18.99 1xn1 n ALA 142 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xn1 h ALA 143 N 0.71 -1.01 -0.51 0.00 0.00 0.39 0.17 119.26 119.00 1xn1 h ALA 143 Ca -0.43 -0.20 0.10 0.00 0.00 0.00 0.00 54.91 54.38 1xn1 h ALA 143 Cb 2.08 0.36 -0.08 0.00 0.00 0.00 0.00 17.79 20.14 1xn1 h ALA 143 CO 0.04 -0.94 0.00 -0.07 0.00 0.00 0.00 179.25 178.28 1xn1 h LEU 144 N -1.15 -0.22 -0.13 0.00 3.38 -1.64 0.13 115.31 115.68 1xn1 h LEU 144 Ca -0.10 0.12 0.03 0.00 0.09 0.00 0.00 57.88 58.03 1xn1 h LEU 144 Cb 0.72 0.22 -0.06 0.00 0.09 0.00 0.00 40.66 41.62 1xn1 h LEU 144 CO 0.16 -0.08 -0.53 -0.61 0.09 0.00 0.00 178.44 177.47 1xn1 h GLN 145 N 0.12 -0.56 -0.19 1.13 -0.00 -1.52 0.86 115.11 114.95 1xn1 h GLN 145 Ca 0.26 0.04 -0.03 0.00 -0.00 0.00 0.00 58.65 58.92 1xn1 h GLN 145 Cb 0.40 0.13 -0.01 0.00 0.00 0.00 0.00 27.48 28.00 1xn1 h GLN 145 CO -0.43 -0.37 0.01 0.97 0.00 0.00 0.00 178.83 179.00 1xn1 h ILE 146 N -0.58 1.25 -0.36 2.39 6.09 0.11 -1.71 117.51 124.70 1xn1 h ILE 146 Ca 0.04 -0.84 0.07 0.00 -1.37 0.00 0.00 64.86 62.76 1xn1 h ILE 146 Cb 0.68 1.43 -0.07 0.00 0.47 0.00 0.00 36.82 39.33 1xn1 h ILE 146 CO -0.43 0.26 -0.09 0.58 -3.07 0.00 0.00 178.15 175.39 1xn1 h VAL 147 N 0.10 0.64 0.00 2.19 2.07 -0.53 0.21 116.25 120.93 1xn1 h VAL 147 Ca 0.06 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.58 1xn1 h VAL 147 Cb 0.38 0.64 0.00 0.00 -1.52 0.00 0.00 31.29 30.79 1xn1 h VAL 147 CO 0.01 0.00 0.00 -0.24 0.02 0.00 0.00 177.57 177.36 1xn1 n SER 148 N -5.28 0.00 -0.28 0.57 2.88 0.28 -2.39 113.62 109.39 1xn1 n SER 148 Ca 0.01 0.97 0.20 0.00 -1.33 0.00 0.00 58.87 58.72 1xn1 n SER 148 Cb 0.20 -0.47 0.37 0.00 -0.75 0.00 0.00 64.21 63.56 1xn1 n SER 148 CO 0.00 0.00 0.00 1.21 -1.23 0.00 0.00 175.04 175.02 1xn1 n GLU 149 N -2.23 -0.06 0.02 -1.46 4.07 -0.65 -1.44 120.64 118.89 1xn1 n GLU 149 Ca 0.00 1.21 -0.01 0.00 -0.06 0.00 0.00 57.16 58.30 1xn1 n GLU 149 Cb 0.00 -2.04 -0.00 0.00 -0.06 0.00 0.00 31.44 29.34 1xn1 n GLU 149 CO 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 177.13 177.07 1xn1 h ARG 150 N 0.00 -0.05 -0.93 5.31 3.08 -0.59 -2.77 114.38 118.42 1xn1 h ARG 150 Ca 0.61 0.00 0.21 0.00 0.07 0.00 0.00 59.98 60.88 1xn1 h ARG 150 Cb 1.47 0.01 -0.17 0.00 0.08 0.00 0.00 29.97 31.36 1xn1 h ARG 150 CO -0.72 -0.04 -0.13 0.66 -1.07 0.00 0.00 179.97 178.68 1xn1 h SER 151 N -0.06 -0.69 -1.02 7.04 4.64 -0.92 1.68 113.55 124.22 1xn1 h SER 151 Ca -0.01 0.27 0.37 0.00 -0.47 0.00 0.00 61.79 61.95 1xn1 h SER 151 Cb 0.04 0.53 -0.16 0.00 -0.31 0.00 0.00 62.40 62.50 1xn1 h SER 151 CO 0.01 -0.31 0.58 -0.09 -0.87 0.00 0.00 176.83 176.15 1xn1 h ARG 152 N 0.01 0.18 -0.13 4.77 2.43 -1.10 1.09 114.38 121.65 1xn1 h ARG 152 Ca 0.49 -0.01 -0.21 0.00 -0.81 0.00 0.00 59.98 59.45 1xn1 h ARG 152 Cb 0.86 -0.04 0.01 0.00 -0.42 0.00 0.00 29.97 30.38 1xn1 h ARG 152 CO -0.92 0.12 -0.73 0.82 -1.51 0.00 0.00 179.97 177.75 1xn1 h ILE 153 N 0.19 1.30 0.00 1.20 2.04 0.28 -3.20 117.51 119.31 1xn1 h ILE 153 Ca 0.78 -1.96 0.00 0.00 1.00 0.00 0.00 64.86 64.68 1xn1 h ILE 153 Cb 1.95 2.08 0.00 0.00 -0.74 0.00 0.00 36.82 40.11 1xn1 h ILE 153 CO -0.65 0.61 0.00 0.00 0.00 0.00 0.00 178.15 178.11 1xn1 n ALA 154 N -2.60 1.41 0.74 1.87 0.00 0.37 -5.13 120.51 117.18 1xn1 n ALA 154 Ca -0.08 -0.02 0.09 0.00 0.00 0.00 0.00 53.44 53.43 1xn1 n ALA 154 Cb 0.72 -1.08 0.07 0.00 0.00 0.00 0.00 19.45 19.16 1xn1 n ALA 154 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50