#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xn1 s SER 12 N 0.00 6.62 0.07 8.00 0.01 -1.26 -4.41 113.70 122.73 1xn1 s SER 12 Ca 0.00 0.46 -0.14 0.00 1.31 0.00 0.00 55.95 57.58 1xn1 s SER 12 Cb 0.00 -2.44 0.02 0.00 0.21 0.00 0.00 66.02 63.81 1xn1 s SER 12 CO 0.00 -0.83 0.33 0.72 0.41 0.00 0.00 173.24 173.87 1xn1 s PHE 13 N 3.37 -0.12 -0.11 2.43 -0.12 -1.15 -5.00 117.98 117.28 1xn1 s PHE 13 Ca 0.36 -0.10 -0.08 0.00 -0.05 0.00 0.00 56.93 57.06 1xn1 s PHE 13 Cb -0.12 0.14 -0.04 0.00 -0.63 0.00 0.00 43.02 42.37 1xn1 s PHE 13 CO 0.19 -0.58 0.16 0.15 -0.05 0.00 0.00 175.22 175.09 1xn1 s LYS 14 N -3.12 3.51 -0.08 1.99 1.02 -1.26 -1.29 119.74 120.51 1xn1 s LYS 14 Ca -0.01 -0.09 0.04 0.00 0.02 0.00 0.00 55.97 55.93 1xn1 s LYS 14 Cb 0.01 -3.20 -0.00 0.00 -0.52 0.00 0.00 37.83 34.11 1xn1 s LYS 14 CO -0.07 0.75 -0.22 0.42 -0.92 0.00 0.00 175.35 175.31 1xn1 s ILE 15 N -0.97 1.91 -0.29 2.17 1.01 0.02 -0.85 121.20 124.21 1xn1 s ILE 15 Ca 0.15 -0.95 -0.13 0.00 0.00 0.00 0.00 60.65 59.73 1xn1 s ILE 15 Cb -0.12 -1.65 -0.04 0.00 0.01 0.00 0.00 42.46 40.66 1xn1 s ILE 15 CO 0.04 0.53 0.26 0.00 0.00 0.00 0.00 174.94 175.77 1xn1 s ALA 16 N 0.22 3.53 -0.48 9.38 0.00 -0.94 -0.70 121.76 132.78 1xn1 s ALA 16 Ca -0.13 -1.05 -0.11 0.00 0.00 0.00 0.00 51.96 50.66 1xn1 s ALA 16 Cb -0.16 -2.59 0.11 0.00 0.00 0.00 0.00 23.12 20.47 1xn1 s ALA 16 CO 0.07 -0.67 0.37 0.12 0.00 0.00 0.00 175.76 175.65 1xn1 s PHE 17 N 1.87 3.35 -0.24 0.00 5.36 0.60 0.44 117.98 129.36 1xn1 s PHE 17 Ca 0.10 -1.57 -0.16 0.00 -0.96 0.00 0.00 56.93 54.34 1xn1 s PHE 17 Cb -0.16 -3.43 -0.04 0.00 -0.34 0.00 0.00 43.02 39.06 1xn1 s PHE 17 CO 0.11 -0.95 0.41 0.42 -1.46 0.00 0.00 175.22 173.74 1xn1 s ILE 18 N 1.46 5.17 -0.01 3.12 1.01 0.21 -0.55 121.20 131.61 1xn1 s ILE 18 Ca 0.04 0.68 0.06 0.00 0.00 0.00 0.00 60.65 61.43 1xn1 s ILE 18 Cb -0.26 -3.73 -0.01 0.00 0.01 0.00 0.00 42.46 38.46 1xn1 s ILE 18 CO 0.01 0.19 -0.18 0.00 0.00 0.00 0.00 174.94 174.96 1xn1 s GLN 19 N 1.74 1.48 0.43 2.79 -2.07 0.36 -0.12 119.66 124.28 1xn1 s GLN 19 Ca 0.18 -0.67 -0.23 0.00 -1.82 0.00 0.00 55.36 52.81 1xn1 s GLN 19 Cb -0.15 -1.44 -0.08 0.00 -1.09 0.00 0.00 33.01 30.24 1xn1 s GLN 19 CO 0.09 0.39 1.09 0.00 -1.32 0.00 0.00 175.29 175.55 1xn1 s ALA 20 N -0.45 3.01 -0.19 2.60 0.00 -0.39 -1.15 121.76 125.18 1xn1 s ALA 20 Ca 0.07 0.78 0.27 0.00 0.00 0.00 0.00 51.96 53.08 1xn1 s ALA 20 Cb -0.07 -3.31 0.78 0.00 0.00 0.00 0.00 23.12 20.51 1xn1 s ALA 20 CO -0.01 -0.40 1.77 0.00 0.00 0.00 0.00 175.76 177.12 1xn1 h ARG 21 N 2.19 0.00 -7.19 0.00 2.47 0.49 -3.42 114.38 108.93 1xn1 h ARG 21 Ca -0.49 0.00 -0.51 0.00 -1.26 0.00 0.00 59.98 57.72 1xn1 h ARG 21 Cb 1.23 0.00 0.10 0.00 -1.65 0.00 0.00 29.97 29.65 1xn1 h ARG 21 CO 0.61 0.02 0.38 -1.58 0.56 0.00 0.00 179.97 179.96 1xn1 s TRP 22 N -3.41 2.57 -1.32 3.04 0.52 -1.23 -3.33 118.94 115.78 1xn1 s TRP 22 Ca 0.04 1.55 -0.17 0.00 0.02 0.00 0.00 56.10 57.55 1xn1 s TRP 22 Cb 0.07 -3.21 0.17 0.00 -1.15 0.00 0.00 33.47 29.35 1xn1 s TRP 22 CO 0.62 -1.76 0.42 0.72 0.02 0.00 0.00 176.95 176.97 1xn1 n HIS 23 N -2.36 -1.27 -0.02 -1.98 8.25 -1.26 -4.69 115.22 111.89 1xn1 n HIS 23 Ca 0.11 0.48 0.13 0.00 -0.26 0.00 0.00 57.72 58.18 1xn1 n HIS 23 Cb 0.52 -1.53 0.56 0.00 1.12 0.00 0.00 29.99 30.66 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 2.13 -0.79 -1.41 0.00 -1.81 0.13 119.26 118.49 1xn1 h ALA 24 Ca -0.42 -0.01 0.15 0.00 0.00 0.00 0.00 54.91 54.63 1xn1 h ALA 24 Cb 1.20 -0.04 -0.05 0.00 0.00 0.00 0.00 17.79 18.89 1xn1 h ALA 24 CO 0.63 -0.26 0.53 0.22 0.00 0.00 0.00 179.25 180.37 1xn1 h ASP 25 N 0.26 0.43 0.02 0.00 1.82 -1.90 -0.66 116.42 116.41 1xn1 h ASP 25 Ca 0.24 0.03 -0.36 0.00 -0.39 0.00 0.00 57.03 56.55 1xn1 h ASP 25 Cb 0.60 -0.06 -0.05 0.00 0.68 0.00 0.00 39.33 40.50 1xn1 h ASP 25 CO -0.05 0.22 -1.99 -0.38 -1.61 0.00 0.00 179.24 175.43 1xn1 n ILE 26 N -4.49 1.57 -0.32 2.25 5.41 -0.13 -4.20 119.36 119.45 1xn1 n ILE 26 Ca 0.15 -0.34 0.11 0.00 1.00 0.00 0.00 62.75 63.67 1xn1 n ILE 26 Cb 0.54 -1.84 0.28 0.00 -0.71 0.00 0.00 39.64 37.91 1xn1 n ILE 26 CO 0.00 0.00 0.00 0.58 0.00 0.00 0.00 176.55 177.13 1xn1 h VAL 27 N -0.65 0.66 -0.63 1.39 2.07 -0.65 -1.61 116.25 116.83 1xn1 h VAL 27 Ca -0.51 -0.21 -0.02 0.00 0.82 0.00 0.00 66.70 66.77 1xn1 h VAL 27 Cb 1.63 -0.01 -0.03 0.00 -1.52 0.00 0.00 31.29 31.36 1xn1 h VAL 27 CO -0.21 0.11 0.30 0.44 0.02 0.00 0.00 177.57 178.23 1xn1 h ASP 28 N 0.62 0.81 -0.43 0.57 3.45 -1.32 -2.40 116.42 117.73 1xn1 h ASP 28 Ca 0.53 -0.09 0.12 0.00 0.43 0.00 0.00 57.03 58.02 1xn1 h ASP 28 Cb 0.83 -0.21 -0.02 0.00 -0.56 0.00 0.00 39.33 39.38 1xn1 h ASP 28 CO -0.41 0.69 0.35 -0.08 -1.57 0.00 0.00 179.24 178.22 1xn1 h GLU 29 N 0.89 0.00 0.12 3.56 4.57 -1.46 0.45 114.58 122.72 1xn1 h GLU 29 Ca 0.22 0.00 -0.17 0.00 -1.18 0.00 0.00 59.36 58.23 1xn1 h GLU 29 Cb 0.10 0.00 0.01 0.00 -0.16 0.00 0.00 28.75 28.71 1xn1 h GLU 29 CO -0.03 0.00 -0.77 0.00 -1.18 0.00 0.00 179.01 177.03 1xn1 h ALA 30 N 1.71 -0.04 0.09 2.92 0.00 -1.38 -1.97 119.26 120.59 1xn1 h ALA 30 Ca 0.20 -0.72 0.01 0.00 0.00 0.00 0.00 54.91 54.40 1xn1 h ALA 30 Cb 0.89 0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.81 1xn1 h ALA 30 CO -0.00 0.38 -0.14 -0.09 0.00 0.00 0.00 179.25 179.40 1xn1 h ARG 31 N -0.47 -0.27 -0.01 0.00 2.43 -0.88 0.91 114.38 116.10 1xn1 h ARG 31 Ca -0.14 0.02 0.02 0.00 -0.81 0.00 0.00 59.98 59.07 1xn1 h ARG 31 Cb 1.56 0.06 -0.03 0.00 -0.42 0.00 0.00 29.97 31.14 1xn1 h ARG 31 CO 0.11 -0.18 -0.12 0.87 -1.51 0.00 0.00 179.97 179.14 1xn1 h LYS 32 N -0.28 -0.20 -0.85 0.20 1.57 -0.29 0.17 116.57 116.89 1xn1 h LYS 32 Ca 0.02 0.01 -0.01 0.00 -1.87 0.00 0.00 60.65 58.80 1xn1 h LYS 32 Cb 0.29 0.05 -0.04 0.00 0.08 0.00 0.00 32.23 32.60 1xn1 h LYS 32 CO -0.07 -0.13 0.48 1.03 -0.57 0.00 0.00 179.45 180.19 1xn1 h SER 33 N -0.21 1.05 0.36 0.86 0.87 -1.07 0.47 113.55 115.89 1xn1 h SER 33 Ca 0.05 -0.09 -0.02 0.00 -1.23 0.00 0.00 61.79 60.50 1xn1 h SER 33 Cb 0.27 -0.27 -0.00 0.00 -0.44 0.00 0.00 62.40 61.96 1xn1 h SER 33 CO -0.13 0.84 -0.22 0.15 -0.53 0.00 0.00 176.83 176.94 1xn1 h PHE 34 N 1.18 -0.58 -1.00 2.24 3.57 0.15 0.30 116.94 122.80 1xn1 h PHE 34 Ca 0.30 -0.01 0.20 0.00 3.53 0.00 0.00 57.97 61.99 1xn1 h PHE 34 Cb 0.01 0.21 -0.10 0.00 2.79 0.00 0.00 35.95 38.85 1xn1 h PHE 34 CO 0.00 -0.33 0.61 0.28 -2.23 0.00 0.00 178.31 176.65 1xn1 h VAL 35 N -0.54 0.69 0.00 1.41 2.07 -0.64 0.26 116.25 119.51 1xn1 h VAL 35 Ca -0.05 -0.24 0.00 0.00 0.82 0.00 0.00 66.70 67.23 1xn1 h VAL 35 Cb 0.43 -0.08 0.00 0.00 -1.52 0.00 0.00 31.29 30.12 1xn1 h VAL 35 CO 0.05 0.13 0.00 0.00 0.02 0.00 0.00 177.57 177.77 1xn1 n ALA 36 N -2.35 -0.28 -0.36 1.67 0.00 0.15 -0.59 120.51 118.76 1xn1 n ALA 36 Ca 0.23 0.00 0.08 0.00 0.00 0.00 0.00 53.44 53.75 1xn1 n ALA 36 Cb 0.60 0.05 0.18 0.00 0.00 0.00 0.00 19.45 20.28 1xn1 n ALA 36 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.50 177.89 1xn1 n GLU 37 N -1.54 -0.09 0.00 0.00 -0.58 0.10 -0.21 120.64 118.33 1xn1 n GLU 37 Ca 0.00 1.54 0.00 0.00 -0.42 0.00 0.00 57.16 58.28 1xn1 n GLU 37 Cb 0.00 -2.34 0.00 0.00 -0.57 0.00 0.00 31.44 28.53 1xn1 n GLU 37 CO 0.00 0.00 0.00 1.28 -0.48 0.00 0.00 177.13 177.93 1xn1 n LEU 38 N -5.59 0.00 0.28 -4.62 4.77 0.88 -2.33 117.00 110.39 1xn1 n LEU 38 Ca 0.18 0.46 0.04 0.00 -0.03 0.00 0.00 56.01 56.65 1xn1 n LEU 38 Cb 0.57 0.00 0.19 0.00 -2.33 0.00 0.00 43.42 41.85 1xn1 n LEU 38 CO -0.11 0.00 0.96 0.00 -1.33 0.00 0.00 177.39 176.91 1xn1 h ALA 39 N -2.01 1.69 -0.43 -1.18 0.00 -0.56 0.88 119.26 117.65 1xn1 h ALA 39 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1xn1 h ALA 39 Cb 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17.79 17.79 1xn1 h ALA 39 CO 0.00 -0.69 0.00 0.00 0.00 0.00 0.00 179.25 178.56 1xn1 n ALA 40 N -1.53 2.89 -1.54 0.00 0.00 0.71 -0.82 120.51 120.22 1xn1 n ALA 40 Ca -0.00 -1.03 0.00 0.00 0.00 0.00 0.00 53.44 52.40 1xn1 n ALA 40 Cb 0.77 -1.02 0.00 0.00 0.00 0.00 0.00 19.45 19.20 1xn1 n ALA 40 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1xn1 n LYS 41 N 0.67 0.00 0.00 0.00 5.02 0.30 -4.81 118.16 119.34 1xn1 n LYS 41 Ca 0.17 -0.23 0.00 0.00 -2.02 0.00 0.00 58.31 56.23 1xn1 n LYS 41 Cb 0.62 -0.23 0.00 0.00 -0.02 0.00 0.00 35.03 35.40 1xn1 n LYS 41 CO 0.00 0.00 0.00 0.25 -0.52 0.00 0.00 177.40 177.13 1xn1 n THR 42 N 0.00 0.00 -3.72 -0.18 -2.24 -0.93 -5.01 114.28 102.19 1xn1 n THR 42 Ca 0.00 0.00 -0.29 0.00 -2.27 0.00 0.00 64.05 61.49 1xn1 n THR 42 Cb 0.50 0.49 0.02 0.00 -2.10 0.00 0.00 70.33 69.23 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 0.00 -1.10 3.66 3.38 0.00 -0.00 0.16 105.19 111.29 1xn1 n GLY 43 Ca 0.00 0.48 0.00 0.00 0.00 0.00 0.00 46.02 46.50 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 -1.78 1.85 0.12 -0.02 0.00 -1.24 -4.81 105.19 99.31 1xn1 n GLY 44 Ca -0.16 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.76 1xn1 n GLY 44 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1xn1 h SER 45 N 0.00 0.29 -3.59 1.61 0.87 -0.63 -3.37 113.55 108.73 1xn1 h SER 45 Ca 0.00 -0.17 -0.65 0.00 -1.23 0.00 0.00 61.79 59.73 1xn1 h SER 45 Cb 0.00 -0.07 -0.15 0.00 -0.44 0.00 0.00 62.40 61.73 1xn1 h SER 45 CO 0.00 0.38 0.09 -0.69 -0.53 0.00 0.00 176.83 176.09 1xn1 s VAL 46 N -5.52 4.87 -0.30 2.23 1.01 -1.26 -2.92 120.40 118.51 1xn1 s VAL 46 Ca -0.14 0.16 -0.19 0.00 0.00 0.00 0.00 61.98 61.81 1xn1 s VAL 46 Cb 0.07 -4.16 -0.01 0.00 0.00 0.00 0.00 36.38 32.28 1xn1 s VAL 46 CO 0.71 -0.52 0.57 -1.83 0.00 0.00 0.00 175.10 174.03 1xn1 s GLU 47 N 2.73 3.89 -0.62 2.72 1.03 -0.41 -4.54 118.70 123.49 1xn1 s GLU 47 Ca 0.22 0.20 -0.17 0.00 0.03 0.00 0.00 54.97 55.25 1xn1 s GLU 47 Cb -0.14 -3.72 0.13 0.00 -0.80 0.00 0.00 34.13 29.59 1xn1 s GLU 47 CO 0.18 -0.52 0.66 0.08 -1.33 0.00 0.00 175.26 174.33 1xn1 s VAL 48 N 2.47 5.07 0.37 1.83 1.01 -1.26 -0.80 120.40 129.09 1xn1 s VAL 48 Ca 0.22 -1.43 -0.25 0.00 0.00 0.00 0.00 61.98 60.53 1xn1 s VAL 48 Cb -0.15 -4.45 -0.09 0.00 0.00 0.00 0.00 36.38 31.69 1xn1 s VAL 48 CO 0.11 -1.04 1.04 -1.61 0.00 0.00 0.00 175.10 173.60 1xn1 s GLU 49 N 1.92 4.31 -0.15 2.72 2.02 0.12 -4.88 118.70 124.76 1xn1 s GLU 49 Ca 0.10 1.52 0.02 0.00 0.02 0.00 0.00 54.97 56.63 1xn1 s GLU 49 Cb -0.23 -2.68 0.01 0.00 0.10 0.00 0.00 34.13 31.33 1xn1 s GLU 49 CO 0.02 -0.02 -0.20 0.42 0.02 0.00 0.00 175.26 175.51 1xn1 s ILE 50 N -1.58 2.24 -0.07 -1.63 1.01 -1.26 -0.29 121.20 119.62 1xn1 s ILE 50 Ca 0.55 -0.92 0.05 0.00 0.00 0.00 0.00 60.65 60.33 1xn1 s ILE 50 Cb -0.23 -1.91 -0.01 0.00 0.01 0.00 0.00 42.46 40.32 1xn1 s ILE 50 CO 0.29 0.54 -0.21 -0.36 0.00 0.00 0.00 174.94 175.19 1xn1 s PHE 51 N 0.86 2.54 -0.19 3.97 0.40 0.29 -4.96 117.98 120.89 1xn1 s PHE 51 Ca -0.06 -0.62 -0.09 0.00 -0.60 0.00 0.00 56.93 55.57 1xn1 s PHE 51 Cb -0.15 -1.64 -0.04 0.00 0.51 0.00 0.00 43.02 41.69 1xn1 s PHE 51 CO -0.02 -0.15 0.09 -0.51 0.70 0.00 0.00 175.22 175.33 1xn1 s ASP 52 N -0.18 5.88 0.13 1.36 1.01 -1.26 -0.49 116.67 123.12 1xn1 s ASP 52 Ca -0.02 0.14 0.09 0.00 0.71 0.00 0.00 52.55 53.46 1xn1 s ASP 52 Cb -0.14 -2.02 -0.04 0.00 1.01 0.00 0.00 42.92 41.74 1xn1 s ASP 52 CO 0.04 0.17 -0.20 -0.69 0.21 0.00 0.00 175.17 174.69 1xn1 s VAL 53 N 0.42 1.80 0.00 -1.27 1.01 -0.30 -4.94 120.40 117.12 1xn1 s VAL 53 Ca 0.05 -1.70 0.00 0.00 0.00 0.00 0.00 61.98 60.33 1xn1 s VAL 53 Cb -0.12 -1.70 0.00 0.00 0.00 0.00 0.00 36.38 34.56 1xn1 s VAL 53 CO -0.00 -0.14 0.82 -2.65 0.00 0.00 0.00 175.10 173.12 1xn1 n PRO 54 N 0.78 0.00 -4.68 2.72 -0.02 -1.26 -0.71 135.00 131.83 1xn1 n PRO 54 Ca -0.17 0.49 -0.30 0.00 -2.02 0.00 0.00 63.50 61.50 1xn1 n PRO 54 Cb 0.55 -1.32 -0.09 0.00 -0.02 0.00 0.00 33.50 32.62 1xn1 n PRO 54 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1xn1 s GLY 55 N -0.63 2.79 0.44 -1.23 0.00 -1.26 -1.25 107.32 106.18 1xn1 s GLY 55 Ca 0.00 -1.06 0.13 0.00 0.00 0.00 0.00 44.72 43.80 1xn1 s GLY 55 CO 0.00 -2.11 2.00 0.00 0.00 0.00 0.00 173.10 173.00 1xn1 h ALA 56 N 1.55 1.99 0.00 3.20 0.00 -1.93 -0.87 119.26 123.21 1xn1 h ALA 56 Ca -0.43 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.46 1xn1 h ALA 56 Cb 1.29 -0.08 -0.00 0.00 0.00 0.00 0.00 17.79 18.99 1xn1 h ALA 56 CO 0.73 -0.10 -0.06 -0.92 0.00 0.00 0.00 179.25 178.91 1xn1 h TYR 57 N 0.38 0.00 -0.01 0.00 3.20 -1.95 0.04 116.97 118.63 1xn1 h TYR 57 Ca 0.24 0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.11 1xn1 h TYR 57 Cb 0.44 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.71 1xn1 h TYR 57 CO -0.00 0.06 -0.06 0.39 -1.64 0.00 0.00 178.16 176.90 1xn1 n GLU 58 N -4.18 1.18 0.26 1.82 4.71 -0.33 -4.38 120.64 119.72 1xn1 n GLU 58 Ca -0.03 -0.53 -0.13 0.00 -0.01 0.00 0.00 57.16 56.46 1xn1 n GLU 58 Cb 0.14 -1.49 -0.07 0.00 -1.01 0.00 0.00 31.44 29.02 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 1.30 0.24 -0.67 -3.67 2.04 -1.00 -3.26 117.51 112.49 1xn1 h ILE 59 Ca 0.00 -0.47 0.08 0.00 1.00 0.00 0.00 64.86 65.47 1xn1 h ILE 59 Cb 0.37 0.34 -0.11 0.00 -0.74 0.00 0.00 36.82 36.69 1xn1 h ILE 59 CO 0.00 0.04 -0.50 -0.65 0.00 0.00 0.00 178.15 177.04 1xn1 h PRO 60 N -1.08 -0.19 -0.44 2.37 0.11 -1.76 0.30 132.00 131.31 1xn1 h PRO 60 Ca -0.07 0.01 0.08 0.00 0.11 0.00 0.00 66.00 66.13 1xn1 h PRO 60 Cb 0.60 0.04 -0.07 0.00 0.11 0.00 0.00 31.00 31.69 1xn1 h PRO 60 CO 0.12 -0.13 0.03 1.25 -0.21 0.00 0.00 178.00 179.06 1xn1 h LEU 61 N -0.20 -0.12 -0.80 2.35 5.85 -1.85 0.16 115.31 120.69 1xn1 h LEU 61 Ca 0.16 0.09 0.07 0.00 0.84 0.00 0.00 57.88 59.04 1xn1 h LEU 61 Cb 0.54 0.16 -0.06 0.00 0.37 0.00 0.00 40.66 41.67 1xn1 h LEU 61 CO -0.75 -0.03 0.48 -0.74 -0.34 0.00 0.00 178.44 177.07 1xn1 h HIS 62 N 0.15 0.89 -0.83 1.25 2.76 -1.29 0.13 115.15 118.20 1xn1 h HIS 62 Ca 0.22 0.03 -0.00 0.00 -2.20 0.00 0.00 60.37 58.42 1xn1 h HIS 62 Cb 0.31 -0.28 -0.04 0.00 1.55 0.00 0.00 27.41 28.95 1xn1 h HIS 62 CO -0.26 0.43 0.52 0.00 -1.30 0.00 0.00 177.93 177.32 1xn1 h ALA 63 N 1.40 1.35 0.39 5.26 0.00 0.22 -1.43 119.26 126.44 1xn1 h ALA 63 Ca 0.36 -0.08 -0.02 0.00 0.00 0.00 0.00 54.91 55.17 1xn1 h ALA 63 Cb 0.21 -0.34 0.00 0.00 0.00 0.00 0.00 17.79 17.67 1xn1 h ALA 63 CO -0.19 0.57 -0.19 -0.22 0.00 0.00 0.00 179.25 179.23 1xn1 h LYS 64 N 1.13 -0.51 -0.62 0.00 3.64 0.14 0.30 116.57 120.67 1xn1 h LYS 64 Ca 0.30 0.03 0.13 0.00 -1.27 0.00 0.00 60.65 59.84 1xn1 h LYS 64 Cb -0.08 0.11 -0.11 0.00 -0.41 0.00 0.00 32.23 31.75 1xn1 h LYS 64 CO -0.06 -0.20 -0.09 1.15 -2.27 0.00 0.00 179.45 177.98 1xn1 h THR 65 N -0.96 0.42 -0.32 1.00 2.02 -0.74 0.16 112.91 114.49 1xn1 h THR 65 Ca -0.05 -0.01 -0.05 0.00 0.77 0.00 0.00 66.41 67.07 1xn1 h THR 65 Cb 0.54 0.38 -0.01 0.00 -1.74 0.00 0.00 68.15 67.32 1xn1 h THR 65 CO 0.09 0.01 0.02 -0.07 0.37 0.00 0.00 175.52 175.93 1xn1 h LEU 66 N 0.04 0.54 -1.48 2.58 3.38 -1.29 -2.89 115.31 116.20 1xn1 h LEU 66 Ca 0.31 -0.29 0.05 0.00 0.09 0.00 0.00 57.88 58.03 1xn1 h LEU 66 Cb 0.49 -0.14 -0.04 0.00 0.09 0.00 0.00 40.66 41.06 1xn1 h LEU 66 CO -0.60 0.70 0.41 0.00 0.09 0.00 0.00 178.44 179.04 1xn1 h ALA 67 N 0.86 1.73 0.00 1.53 0.00 0.43 -1.62 119.26 122.19 1xn1 h ALA 67 Ca 0.09 -0.02 0.00 0.00 0.00 0.00 0.00 54.91 54.98 1xn1 h ALA 67 Cb 0.41 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.03 1xn1 h ALA 67 CO 0.01 0.18 0.00 0.00 0.00 0.00 0.00 179.25 179.45 1xn1 h ARG 68 N 0.66 0.00 0.00 0.00 3.08 -0.54 -2.36 114.38 115.23 1xn1 h ARG 68 Ca 0.25 0.00 -0.03 0.00 0.07 0.00 0.00 59.98 60.27 1xn1 h ARG 68 Cb 0.17 0.00 -0.00 0.00 0.08 0.00 0.00 29.97 30.22 1xn1 h ARG 68 CO -0.07 0.00 -0.14 1.79 -1.07 0.00 0.00 179.97 180.47 1xn1 h THR 69 N 0.00 0.53 -0.12 2.04 1.35 -1.16 -3.46 112.91 112.09 1xn1 h THR 69 Ca 0.00 -0.68 -0.05 0.00 -0.55 0.00 0.00 66.41 65.13 1xn1 h THR 69 Cb 0.60 1.45 -0.02 0.00 -1.73 0.00 0.00 68.15 68.45 1xn1 h THR 69 CO 0.00 0.14 -0.05 0.61 -0.25 0.00 0.00 175.52 175.97 1xn1 n GLY 70 N -0.45 0.57 0.10 5.82 0.00 -0.89 -4.90 105.19 105.45 1xn1 n GLY 70 Ca -0.01 -0.37 0.01 0.00 0.00 0.00 0.00 46.02 45.65 1xn1 n GLY 70 CO 0.00 0.00 0.00 3.21 0.00 0.00 0.00 173.32 176.53 1xn1 h ARG 71 N 0.40 0.00 -6.04 1.61 3.08 -1.82 -3.47 114.38 108.14 1xn1 h ARG 71 Ca -0.05 0.00 -0.66 0.00 0.07 0.00 0.00 59.98 59.34 1xn1 h ARG 71 Cb 0.31 0.00 -0.11 0.00 0.08 0.00 0.00 29.97 30.26 1xn1 h ARG 71 CO 0.08 0.30 -0.59 0.71 -1.07 0.00 0.00 179.97 179.40 1xn1 s TYR 72 N -2.97 3.24 -2.04 3.04 1.51 -1.26 -4.12 117.35 114.74 1xn1 s TYR 72 Ca -0.01 0.18 0.24 0.00 -1.01 0.00 0.00 57.07 56.47 1xn1 s TYR 72 Cb 0.09 -1.72 0.37 0.00 -0.11 0.00 0.00 41.96 40.58 1xn1 s TYR 72 CO 0.80 0.53 1.33 0.00 -1.11 0.00 0.00 175.55 177.10 1xn1 n ALA 73 N 1.19 3.23 -3.55 3.71 0.00 -0.03 -4.94 120.51 120.12 1xn1 n ALA 73 Ca -0.13 -0.54 -0.07 0.00 0.00 0.00 0.00 53.44 52.70 1xn1 n ALA 73 Cb 0.53 -0.95 -0.02 0.00 0.00 0.00 0.00 19.45 19.00 1xn1 n ALA 73 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1xn1 s ALA 74 N -2.42 -1.95 0.01 0.00 0.00 -1.25 -4.26 121.76 111.90 1xn1 s ALA 74 Ca 0.23 1.35 0.02 0.00 0.00 0.00 0.00 51.96 53.56 1xn1 s ALA 74 Cb 0.19 -0.01 -0.01 0.00 0.00 0.00 0.00 23.12 23.29 1xn1 s ALA 74 CO 0.52 -0.59 -0.07 0.42 0.00 0.00 0.00 175.76 176.04 1xn1 s ILE 75 N -2.50 0.49 -0.12 0.00 1.01 0.17 -2.20 121.20 118.04 1xn1 s ILE 75 Ca 0.06 -0.55 0.02 0.00 0.00 0.00 0.00 60.65 60.18 1xn1 s ILE 75 Cb -0.01 -0.47 0.01 0.00 0.01 0.00 0.00 42.46 42.00 1xn1 s ILE 75 CO -0.06 -0.05 -0.17 -0.69 0.00 0.00 0.00 174.94 173.97 1xn1 s VAL 76 N -0.57 1.69 -0.26 2.92 1.01 0.17 0.05 120.40 125.41 1xn1 s VAL 76 Ca -0.02 -0.75 -0.10 0.00 0.00 0.00 0.00 61.98 61.11 1xn1 s VAL 76 Cb -0.05 -1.53 -0.05 0.00 0.00 0.00 0.00 36.38 34.76 1xn1 s VAL 76 CO 0.00 0.48 0.16 -0.83 0.00 0.00 0.00 175.10 174.90 1xn1 s GLY 77 N 0.99 1.91 -0.11 4.51 0.00 -0.96 0.67 107.32 114.33 1xn1 s GLY 77 Ca -0.05 -1.03 0.03 0.00 0.00 0.00 0.00 44.72 43.66 1xn1 s GLY 77 CO -0.03 0.54 -0.20 0.00 0.00 0.00 0.00 173.10 173.41 1xn1 s ALA 78 N 1.50 1.99 -0.04 3.20 0.00 0.83 -0.04 121.76 129.20 1xn1 s ALA 78 Ca 0.07 -0.90 -0.29 0.00 0.00 0.00 0.00 51.96 50.84 1xn1 s ALA 78 Cb -0.15 -0.85 0.10 0.00 0.00 0.00 0.00 23.12 22.22 1xn1 s ALA 78 CO 0.08 0.09 0.85 0.00 0.00 0.00 0.00 175.76 176.78 1xn1 s ALA 79 N 0.67 -1.82 -0.53 0.00 0.00 -1.02 -1.27 121.76 117.79 1xn1 s ALA 79 Ca -0.12 1.19 -0.01 0.00 0.00 0.00 0.00 51.96 53.02 1xn1 s ALA 79 Cb -0.16 0.05 0.14 0.00 0.00 0.00 0.00 23.12 23.14 1xn1 s ALA 79 CO 0.03 -0.52 0.31 0.12 0.00 0.00 0.00 175.76 175.69 1xn1 s PHE 80 N -2.23 3.44 -0.44 0.00 5.99 -1.26 -1.38 117.98 122.11 1xn1 s PHE 80 Ca -0.00 -2.77 -0.21 0.00 0.00 0.00 0.00 56.93 53.94 1xn1 s PHE 80 Cb -0.01 -3.10 0.02 0.00 0.00 0.00 0.00 43.02 39.94 1xn1 s PHE 80 CO -0.03 -0.86 0.66 0.08 -0.00 0.00 0.00 175.22 175.07 1xn1 s VAL 81 N 0.26 4.81 0.24 3.12 1.01 0.27 -4.87 120.40 125.24 1xn1 s VAL 81 Ca 0.14 0.16 0.10 0.00 0.00 0.00 0.00 61.98 62.38 1xn1 s VAL 81 Cb -0.22 -4.22 -0.04 0.00 0.00 0.00 0.00 36.38 31.90 1xn1 s VAL 81 CO -0.03 -0.61 -0.08 -0.63 0.00 0.00 0.00 175.10 173.75 1xn1 s ILE 82 N 2.87 3.15 -0.97 2.22 1.01 -1.26 -3.86 121.20 124.35 1xn1 s ILE 82 Ca 0.23 -1.92 -0.24 0.00 0.00 0.00 0.00 60.65 58.73 1xn1 s ILE 82 Cb -0.14 -2.63 0.03 0.00 0.01 0.00 0.00 42.46 39.73 1xn1 s ILE 82 CO 0.19 -0.28 1.56 -0.62 0.00 0.00 0.00 174.94 175.80 1xn1 s ASP 83 N -3.32 6.14 0.00 3.58 -1.08 -1.26 -4.54 116.67 116.19 1xn1 s ASP 83 Ca 0.29 -1.19 0.00 0.00 -0.52 0.00 0.00 52.55 51.13 1xn1 s ASP 83 Cb -0.07 -2.57 0.00 0.00 -1.46 0.00 0.00 42.92 38.82 1xn1 s ASP 83 CO 0.17 -1.83 0.50 0.61 0.52 0.00 0.00 175.17 175.14 1xn1 n GLY 84 N 6.78 -0.12 3.58 2.66 0.00 -1.26 -4.72 105.19 112.11 1xn1 n GLY 84 Ca 0.33 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.35 1xn1 n GLY 84 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1xn1 n GLY 85 N -1.00 2.76 0.08 -0.02 0.00 -1.26 -4.71 105.19 101.04 1xn1 n GLY 85 Ca 0.00 0.00 -0.08 0.00 0.00 0.00 0.00 46.02 45.94 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 -0.83 1.40 -4.23 -0.61 -0.00 -1.26 -5.04 119.36 108.80 1xn1 n ILE 86 Ca 0.00 0.17 -0.23 0.00 -0.00 0.00 0.00 62.75 62.69 1xn1 n ILE 86 Cb 0.00 -2.30 -0.06 0.00 -0.00 0.00 0.00 39.64 37.28 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 -2.76 2.84 -0.12 1.39 1.51 -1.26 -5.09 117.35 113.87 1xn1 s TYR 87 Ca -0.26 -0.18 -0.29 0.00 -1.01 0.00 0.00 57.07 55.32 1xn1 s TYR 87 Cb 0.04 -1.27 -0.02 0.00 -0.11 0.00 0.00 41.96 40.59 1xn1 s TYR 87 CO 0.39 0.58 1.30 1.03 -1.11 0.00 0.00 175.55 177.75 1xn1 s ARG 88 N -3.70 4.25 0.01 -0.62 0.52 -1.26 -4.10 118.95 114.05 1xn1 s ARG 88 Ca 0.32 1.74 -0.16 0.00 -0.52 0.00 0.00 55.73 57.11 1xn1 s ARG 88 Cb -0.07 -3.73 -0.35 0.00 0.52 0.00 0.00 34.95 31.32 1xn1 s ARG 88 CO 0.22 -0.66 0.95 1.12 0.02 0.00 0.00 175.30 176.94 1xn1 h HIS 89 N 8.17 0.92 -1.15 -0.53 2.07 -1.96 -3.38 115.15 119.29 1xn1 h HIS 89 Ca -0.30 -0.67 0.32 0.00 -2.85 0.00 0.00 60.37 56.87 1xn1 h HIS 89 Cb 1.13 -0.04 -0.09 0.00 2.57 0.00 0.00 27.41 30.98 1xn1 h HIS 89 CO 0.79 1.56 0.77 0.38 -3.07 0.00 0.00 177.93 178.35 1xn1 h ASP 90 N 0.09 0.28 -0.11 3.10 -0.00 -1.92 0.16 116.42 118.01 1xn1 h ASP 90 Ca -0.26 0.07 -0.00 0.00 -0.00 0.00 0.00 57.03 56.84 1xn1 h ASP 90 Cb 2.11 0.03 -0.01 0.00 -0.00 0.00 0.00 39.33 41.46 1xn1 h ASP 90 CO 0.25 0.02 0.06 -0.26 -0.00 0.00 0.00 179.24 179.31 1xn1 h PHE 91 N 0.22 0.16 0.58 4.15 -1.00 -2.00 0.44 116.94 119.49 1xn1 h PHE 91 Ca 0.63 -0.00 -0.03 0.00 2.81 0.00 0.00 57.97 61.38 1xn1 h PHE 91 Cb 1.95 -0.05 0.01 0.00 3.61 0.00 0.00 35.95 41.46 1xn1 h PHE 91 CO -0.00 0.18 -0.28 0.28 -1.61 0.00 0.00 178.31 176.88 1xn1 h VAL 92 N 0.09 0.25 -0.79 -0.55 2.07 -1.42 -1.38 116.25 114.52 1xn1 h VAL 92 Ca 0.04 -0.37 0.19 0.00 0.82 0.00 0.00 66.70 67.38 1xn1 h VAL 92 Cb 0.08 0.34 -0.15 0.00 -1.52 0.00 0.00 31.29 30.04 1xn1 h VAL 92 CO -0.01 0.04 -0.08 0.00 0.02 0.00 0.00 177.57 177.54 1xn1 n ALA 93 N -2.62 0.31 0.39 1.67 0.00 0.43 0.51 120.51 121.20 1xn1 n ALA 93 Ca -0.11 0.85 -0.16 0.00 0.00 0.00 0.00 53.44 54.02 1xn1 n ALA 93 Cb 0.34 -0.57 -0.08 0.00 0.00 0.00 0.00 19.45 19.14 1xn1 n ALA 93 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1xn1 h THR 94 N 0.00 0.04 -1.14 0.00 2.02 0.02 -1.48 112.91 112.37 1xn1 h THR 94 Ca 0.43 -0.24 0.32 0.00 0.77 0.00 0.00 66.41 67.69 1xn1 h THR 94 Cb 0.80 0.06 -0.08 0.00 -1.74 0.00 0.00 68.15 67.19 1xn1 h THR 94 CO -0.77 0.01 0.77 0.00 0.37 0.00 0.00 175.52 175.90 1xn1 h ALA 95 N -1.21 2.65 0.04 6.16 0.00 0.12 0.13 119.26 127.16 1xn1 h ALA 95 Ca -0.10 0.03 -0.11 0.00 0.00 0.00 0.00 54.91 54.73 1xn1 h ALA 95 Cb 0.79 0.07 0.01 0.00 0.00 0.00 0.00 17.79 18.66 1xn1 h ALA 95 CO 0.17 -1.06 -0.44 0.28 0.00 0.00 0.00 179.25 178.20 1xn1 h VAL 96 N 0.20 1.56 -0.41 0.00 2.07 -0.18 0.20 116.25 119.69 1xn1 h VAL 96 Ca 0.62 -2.21 -0.06 0.00 0.82 0.00 0.00 66.70 65.86 1xn1 h VAL 96 Cb 1.96 2.97 -0.02 0.00 -1.52 0.00 0.00 31.29 34.68 1xn1 h VAL 96 CO -0.20 0.61 0.01 0.40 0.02 0.00 0.00 177.57 178.41 1xn1 h ILE 97 N -0.47 1.22 -0.09 4.57 1.08 -0.07 -1.60 117.51 122.15 1xn1 h ILE 97 Ca -0.07 -0.89 -0.09 0.00 -0.39 0.00 0.00 64.86 63.42 1xn1 h ILE 97 Cb 1.25 0.90 0.00 0.00 -3.07 0.00 0.00 36.82 35.91 1xn1 h ILE 97 CO 0.08 0.31 -0.31 0.78 -0.69 0.00 0.00 178.15 178.33 1xn1 h ASN 98 N 0.62 0.42 -0.42 1.72 -0.26 -0.88 -2.87 115.58 113.91 1xn1 h ASN 98 Ca 0.13 -0.62 0.06 0.00 -0.56 0.00 0.00 56.30 55.31 1xn1 h ASN 98 Cb 0.38 -0.12 -0.09 0.00 -1.06 0.00 0.00 38.32 37.43 1xn1 h ASN 98 CO 0.01 0.97 -0.48 1.23 -1.06 0.00 0.00 177.43 178.10 1xn1 h GLY 99 N -0.11 -0.73 0.57 2.83 0.00 -0.14 0.34 103.07 105.84 1xn1 h GLY 99 Ca -0.01 0.62 0.00 0.00 0.00 0.00 0.00 47.33 47.93 1xn1 h GLY 99 CO 0.07 -0.16 -0.36 -0.33 0.00 0.00 0.00 176.54 175.75 1xn1 h MET 100 N -0.35 -0.70 -0.97 4.80 2.86 -1.39 0.14 114.93 119.32 1xn1 h MET 100 Ca 0.12 0.05 0.30 0.00 -2.06 0.00 0.00 59.70 58.10 1xn1 h MET 100 Cb 0.59 0.16 -0.15 0.00 0.06 0.00 0.00 31.60 32.26 1xn1 h MET 100 CO -0.59 -0.46 0.48 1.98 1.06 0.00 0.00 176.91 179.37 1xn1 h MET 101 N -0.72 0.29 -0.24 1.72 -1.53 -1.11 0.53 114.93 113.86 1xn1 h MET 101 Ca -0.02 -0.02 -0.08 0.00 -3.44 0.00 0.00 59.70 56.15 1xn1 h MET 101 Cb 0.67 -0.07 -0.01 0.00 -0.55 0.00 0.00 31.60 31.65 1xn1 h MET 101 CO -0.09 0.19 -0.16 0.37 0.14 0.00 0.00 176.91 177.36 1xn1 h GLN 102 N 0.30 0.54 -0.90 0.39 4.15 0.57 -2.65 115.11 117.51 1xn1 h GLN 102 Ca 0.68 -0.26 -0.02 0.00 0.77 0.00 0.00 58.65 59.83 1xn1 h GLN 102 Cb 1.51 -0.01 -0.04 0.00 0.21 0.00 0.00 27.48 29.15 1xn1 h GLN 102 CO -0.62 0.82 0.50 0.28 -1.93 0.00 0.00 178.83 177.88 1xn1 h VAL 103 N 0.25 1.26 0.00 2.39 2.07 0.27 0.11 116.25 122.60 1xn1 h VAL 103 Ca 0.05 -0.63 -0.05 0.00 0.82 0.00 0.00 66.70 66.88 1xn1 h VAL 103 Cb 0.69 0.04 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 1xn1 h VAL 103 CO 0.04 0.29 -0.25 0.06 0.02 0.00 0.00 177.57 177.74 1xn1 h GLN 104 N 1.26 0.00 0.00 1.57 3.07 -0.73 0.45 115.11 120.73 1xn1 h GLN 104 Ca 0.32 0.00 -0.14 0.00 0.09 0.00 0.00 58.65 58.92 1xn1 h GLN 104 Cb 0.02 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 27.56 1xn1 h GLN 104 CO -0.05 0.25 -0.73 -0.07 0.09 0.00 0.00 178.83 178.31 1xn1 h LEU 105 N 0.00 0.00 0.05 0.06 3.38 -1.03 -0.38 115.31 117.39 1xn1 h LEU 105 Ca -0.00 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.96 1xn1 h LEU 105 Cb 0.86 0.00 0.00 0.00 0.09 0.00 0.00 40.66 41.61 1xn1 h LEU 105 CO 0.03 0.65 -0.02 -0.33 0.09 0.00 0.00 178.44 178.86 1xn1 h GLU 106 N 0.00 -0.07 -0.00 1.13 5.08 -0.51 -3.36 114.58 116.85 1xn1 h GLU 106 Ca -0.03 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1xn1 h GLU 106 Cb 1.52 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.78 1xn1 h GLU 106 CO 0.08 0.40 -0.11 0.25 -1.00 0.00 0.00 179.01 178.63 1xn1 n THR 107 N -4.77 0.00 -2.60 1.13 -2.24 0.15 -4.91 114.28 101.04 1xn1 n THR 107 Ca -0.06 -0.06 -0.18 0.00 -2.27 0.00 0.00 64.05 61.49 1xn1 n THR 107 Cb 0.24 -0.08 -0.00 0.00 -2.10 0.00 0.00 70.33 68.39 1xn1 n THR 107 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xn1 n GLU 108 N -0.95 -2.54 -4.00 -0.78 -0.58 -0.16 -4.94 120.64 106.69 1xn1 n GLU 108 Ca 0.14 0.76 -0.31 0.00 -0.42 0.00 0.00 57.16 57.34 1xn1 n GLU 108 Cb 0.28 -5.43 -0.16 0.00 -0.57 0.00 0.00 31.44 25.56 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 -2.87 1.67 0.09 2.62 1.01 -1.18 -5.05 120.40 116.68 1xn1 s VAL 109 Ca 0.08 -0.99 -0.36 0.00 0.00 0.00 0.00 61.98 60.71 1xn1 s VAL 109 Cb -0.04 -1.72 -0.15 0.00 0.00 0.00 0.00 36.38 34.47 1xn1 s VAL 109 CO 0.10 0.20 1.47 -2.65 0.00 0.00 0.00 175.10 174.23 1xn1 n PRO 110 N 4.68 1.59 -3.92 2.72 -0.02 -1.26 -4.35 135.00 134.44 1xn1 n PRO 110 Ca -0.15 0.57 -0.30 0.00 -2.02 0.00 0.00 63.50 61.60 1xn1 n PRO 110 Cb 0.47 -2.28 -0.15 0.00 -0.02 0.00 0.00 33.50 31.52 1xn1 n PRO 110 CO 0.00 0.00 0.00 0.08 1.98 0.00 0.00 175.50 177.56 1xn1 s VAL 111 N 0.93 1.51 0.44 -1.45 1.01 -1.26 0.42 120.40 122.01 1xn1 s VAL 111 Ca 0.83 -1.39 -0.14 0.00 0.00 0.00 0.00 61.98 61.28 1xn1 s VAL 111 Cb -0.84 -1.88 -0.08 0.00 0.00 0.00 0.00 36.38 33.58 1xn1 s VAL 111 CO 0.44 -0.26 0.86 -0.76 0.00 0.00 0.00 175.10 175.39 1xn1 s LEU 112 N 1.37 3.78 -0.26 3.92 1.02 0.11 -4.87 118.68 123.75 1xn1 s LEU 112 Ca -0.01 1.36 -0.04 0.00 0.02 0.00 0.00 54.13 55.46 1xn1 s LEU 112 Cb -0.19 -4.25 0.01 0.00 0.02 0.00 0.00 46.19 41.79 1xn1 s LEU 112 CO -0.09 -0.45 -0.01 -0.55 0.02 0.00 0.00 176.35 175.26 1xn1 s SER 113 N -2.96 4.56 -0.21 2.29 0.15 -1.26 -2.27 113.70 114.01 1xn1 s SER 113 Ca 0.55 -0.74 0.11 0.00 0.70 0.00 0.00 55.95 56.58 1xn1 s SER 113 Cb -0.10 -1.74 0.41 0.00 -1.71 0.00 0.00 66.02 62.88 1xn1 s SER 113 CO 0.29 -0.13 1.22 0.52 1.20 0.00 0.00 173.24 176.33 1xn1 n VAL 114 N 4.75 2.20 -3.09 4.45 0.31 0.94 -4.86 118.33 123.02 1xn1 n VAL 114 Ca -0.16 -3.19 -0.45 0.00 -0.01 0.00 0.00 64.34 60.53 1xn1 n VAL 114 Cb 0.48 -0.24 -0.01 0.00 -0.91 0.00 0.00 33.84 33.15 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 -3.22 5.22 0.13 2.52 1.01 -1.05 -2.44 120.40 122.57 1xn1 s VAL 115 Ca 0.38 -2.36 -0.05 0.00 0.00 0.00 0.00 61.98 59.95 1xn1 s VAL 115 Cb 0.37 -4.71 -0.05 0.00 0.00 0.00 0.00 36.38 31.98 1xn1 s VAL 115 CO -0.06 -1.37 0.36 -0.76 0.00 0.00 0.00 175.10 173.27 1xn1 s LEU 116 N 1.17 4.28 -0.18 3.92 2.01 -0.48 -4.86 118.68 124.55 1xn1 s LEU 116 Ca 0.31 0.57 -0.02 0.00 0.01 0.00 0.00 54.13 55.01 1xn1 s LEU 116 Cb -0.06 -3.26 0.05 0.00 0.01 0.00 0.00 46.19 42.93 1xn1 s LEU 116 CO -0.07 0.07 0.02 -0.89 1.01 0.00 0.00 176.35 176.49 1xn1 s THR 117 N -1.63 0.64 0.52 5.49 2.01 -1.25 -0.56 115.64 120.85 1xn1 s THR 117 Ca 0.40 -0.52 -0.16 0.00 0.31 0.00 0.00 61.69 61.72 1xn1 s THR 117 Cb -0.12 -1.05 -0.08 0.00 0.01 0.00 0.00 72.50 71.27 1xn1 s THR 117 CO 0.24 -0.10 0.98 -2.16 -0.69 0.00 0.00 174.62 172.89 1xn1 s PRO 118 N 1.82 3.91 0.21 4.92 0.04 -1.26 -4.97 135.00 139.68 1xn1 s PRO 118 Ca -0.00 0.91 -0.09 0.00 0.04 0.00 0.00 61.00 61.86 1xn1 s PRO 118 Cb -0.16 -2.15 0.17 0.00 0.04 0.00 0.00 34.50 32.40 1xn1 s PRO 118 CO -0.07 -0.28 1.85 0.45 0.04 0.00 0.00 177.00 178.99 1xn1 h HIS 119 N 0.85 1.07 -3.91 0.56 3.86 -2.01 -3.45 115.15 112.13 1xn1 h HIS 119 Ca -0.47 -0.01 -0.21 0.00 -1.16 0.00 0.00 60.37 58.52 1xn1 h HIS 119 Cb 1.19 -0.35 -0.16 0.00 1.06 0.00 0.00 27.41 29.14 1xn1 h HIS 119 CO 0.64 0.72 -0.70 -1.01 0.86 0.00 0.00 177.93 178.44 1xn1 s HIS 120 N -5.95 0.78 0.00 2.45 3.76 -1.26 -4.99 115.29 110.07 1xn1 s HIS 120 Ca -0.13 -0.85 0.00 0.00 -0.15 0.00 0.00 55.06 53.93 1xn1 s HIS 120 Cb 0.16 -0.47 0.00 0.00 1.11 0.00 0.00 32.58 33.38 1xn1 s HIS 120 CO 0.80 -0.17 0.00 0.34 -0.85 0.00 0.00 174.74 174.86 1xn1 n PHE 121 N 0.29 0.00 -4.66 1.40 7.35 -1.26 -5.06 117.46 115.52 1xn1 n PHE 121 Ca -0.15 0.00 -0.33 0.00 -0.76 0.00 0.00 57.45 56.21 1xn1 n PHE 121 Cb 0.60 0.00 -0.14 0.00 0.35 0.00 0.00 39.48 40.28 1xn1 n PHE 121 CO 0.00 0.00 0.00 -1.01 -0.76 0.00 0.00 176.76 174.99 1xn1 s HIS 121 N 0.00 2.83 -0.45 -5.13 3.76 -1.26 -4.78 115.29 110.25 1xn1 s HIS 121 Ca 0.00 -0.70 -0.45 0.00 -0.15 0.00 0.00 55.06 53.76 1xn1 s HIS 121 Cb 0.00 -1.87 -0.19 0.00 1.11 0.00 0.00 32.58 31.63 1xn1 s HIS 121 CO 0.00 -0.26 1.71 -0.85 -0.85 0.00 0.00 174.74 174.49 1xn1 n GLU 121 N 3.69 0.27 0.00 1.40 0.00 -1.26 -4.75 120.64 119.99 1xn1 n GLU 121 Ca -0.18 0.10 0.00 0.00 0.00 0.00 0.00 57.16 57.07 1xn1 n GLU 121 Cb 0.52 -1.65 0.00 0.00 0.00 0.00 0.00 31.44 30.31 1xn1 n GLU 121 CO 0.00 0.00 0.00 -1.13 0.00 0.00 0.00 177.13 176.00 1xn1 n SER 121 N 4.85 0.00 0.00 -1.84 3.41 -1.26 -5.04 113.62 113.74 1xn1 n SER 121 Ca 0.33 0.00 0.00 0.00 -0.26 0.00 0.00 58.87 58.94 1xn1 n SER 121 Cb -0.01 0.00 0.00 0.00 -0.26 0.00 0.00 64.21 63.94 1xn1 n SER 121 CO 0.00 0.00 0.00 2.29 -0.16 0.00 0.00 175.04 177.17 1xn1 n LYS 122 N -0.04 0.00 -0.18 4.33 -0.00 -1.26 -0.54 118.16 120.47 1xn1 n LYS 122 Ca 0.00 0.47 -0.01 0.00 -0.00 0.00 0.00 58.31 58.77 1xn1 n LYS 122 Cb 0.00 -1.38 0.02 0.00 -0.00 0.00 0.00 35.03 33.66 1xn1 n LYS 122 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.40 177.79 1xn1 n GLU 123 N -1.79 -0.11 0.31 -1.58 1.02 -1.26 -0.43 120.64 116.79 1xn1 n GLU 123 Ca 0.00 0.73 -0.13 0.00 -0.02 0.00 0.00 57.16 57.74 1xn1 n GLU 123 Cb 0.00 -1.08 -0.06 0.00 -0.02 0.00 0.00 31.44 30.28 1xn1 n GLU 123 CO 0.00 0.00 0.00 0.45 1.18 0.00 0.00 177.13 178.76 1xn1 h HIS 124 N 0.00 -0.76 -0.78 -0.32 3.86 -1.84 -2.82 115.15 112.49 1xn1 h HIS 124 Ca 0.16 -0.02 0.08 0.00 -1.16 0.00 0.00 60.37 59.43 1xn1 h HIS 124 Cb 0.28 0.25 -0.11 0.00 1.06 0.00 0.00 27.41 28.89 1xn1 h HIS 124 CO -0.42 -0.47 -0.58 1.25 0.86 0.00 0.00 177.93 178.57 1xn1 h HIS 125 N -0.99 -1.83 -0.01 2.45 6.17 0.18 -1.76 115.15 119.36 1xn1 h HIS 125 Ca -0.08 0.11 0.00 0.00 0.71 0.00 0.00 60.37 61.11 1xn1 h HIS 125 Cb 0.63 0.90 -0.00 0.00 2.52 0.00 0.00 27.41 31.46 1xn1 h HIS 125 CO 0.04 -0.41 -0.02 -0.44 0.71 0.00 0.00 177.93 177.80 1xn1 h ASP 126 N -0.15 -0.08 -0.73 3.26 3.32 -0.90 0.57 116.42 121.72 1xn1 h ASP 126 Ca 0.13 0.01 0.09 0.00 0.02 0.00 0.00 57.03 57.28 1xn1 h ASP 126 Cb 0.48 0.03 -0.10 0.00 0.22 0.00 0.00 39.33 39.96 1xn1 h ASP 126 CO -0.82 -0.02 -0.36 0.33 -1.72 0.00 0.00 179.24 176.65 1xn1 n PHE 127 N -2.79 -0.16 -0.14 4.55 7.35 -0.86 -0.31 117.46 125.10 1xn1 n PHE 127 Ca -0.00 0.91 -0.12 0.00 -0.76 0.00 0.00 57.45 57.48 1xn1 n PHE 127 Cb 0.01 -0.66 -0.02 0.00 0.35 0.00 0.00 39.48 39.17 1xn1 n PHE 127 CO 0.00 0.00 0.00 0.74 -0.76 0.00 0.00 176.76 176.74 1xn1 h PHE 128 N 0.00 1.07 -0.79 -5.13 -1.00 -0.70 0.27 116.94 110.67 1xn1 h PHE 128 Ca 0.18 -0.29 0.20 0.00 2.81 0.00 0.00 57.97 60.87 1xn1 h PHE 128 Cb 0.37 -0.24 -0.05 0.00 3.61 0.00 0.00 35.95 39.64 1xn1 h PHE 128 CO -0.70 1.10 0.54 1.25 -1.61 0.00 0.00 178.31 178.89 1xn1 h HIS 129 N 0.74 0.27 0.05 -0.55 -0.00 0.32 0.11 115.15 116.09 1xn1 h HIS 129 Ca 0.08 0.01 -0.00 0.00 -0.00 0.00 0.00 60.37 60.46 1xn1 h HIS 129 Cb 0.85 -0.08 0.00 0.00 -0.00 0.00 0.00 27.41 28.18 1xn1 h HIS 129 CO 0.06 0.08 -0.02 0.00 -0.00 0.00 0.00 177.93 178.05 1xn1 h ALA 130 N 1.63 -0.11 -0.63 5.26 0.00 -0.17 -3.36 119.26 121.88 1xn1 h ALA 130 Ca 0.39 -0.01 0.18 0.00 0.00 0.00 0.00 54.91 55.47 1xn1 h ALA 130 Cb 1.20 0.02 -0.03 0.00 0.00 0.00 0.00 17.79 18.99 1xn1 h ALA 130 CO -0.08 -0.11 0.66 1.25 0.00 0.00 0.00 179.25 180.97 1xn1 h HIS 131 N -0.51 0.00 0.00 0.00 6.17 -0.05 0.51 115.15 121.26 1xn1 h HIS 131 Ca -0.01 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.07 1xn1 h HIS 131 Cb 0.05 0.00 0.00 0.00 2.52 0.00 0.00 27.41 29.98 1xn1 h HIS 131 CO 0.01 0.00 0.00 1.19 0.71 0.00 0.00 177.93 179.84 1xn1 n PHE 132 N -3.64 0.77 0.09 5.26 3.01 0.34 -1.73 117.46 121.56 1xn1 n PHE 132 Ca 0.13 0.29 -0.12 0.00 1.01 0.00 0.00 57.45 58.76 1xn1 n PHE 132 Cb 0.89 -0.97 -0.09 0.00 -0.01 0.00 0.00 39.48 39.31 1xn1 n PHE 132 CO 0.00 0.00 0.00 -0.22 1.01 0.00 0.00 176.76 177.55 1xn1 h LYS 133 N 0.00 0.23 -0.21 -1.08 3.64 -0.12 -0.57 116.57 118.46 1xn1 h LYS 133 Ca 0.00 -0.32 -0.09 0.00 -1.27 0.00 0.00 60.65 58.97 1xn1 h LYS 133 Cb 0.42 0.11 -0.00 0.00 -0.41 0.00 0.00 32.23 32.34 1xn1 h LYS 133 CO 0.00 1.09 -0.22 0.28 -2.27 0.00 0.00 179.45 178.34 1xn1 h VAL 134 N 0.09 1.33 -0.48 2.00 2.07 -1.40 -1.86 116.25 118.01 1xn1 h VAL 134 Ca -0.08 -1.39 0.00 0.00 0.82 0.00 0.00 66.70 66.05 1xn1 h VAL 134 Cb 1.75 1.76 -0.02 0.00 -1.52 0.00 0.00 31.29 33.26 1xn1 h VAL 134 CO 0.17 0.42 0.31 0.11 0.02 0.00 0.00 177.57 178.60 1xn1 h LYS 135 N 0.19 0.63 -0.38 1.57 1.79 -1.38 0.13 116.57 119.11 1xn1 h LYS 135 Ca 0.03 -0.04 0.08 0.00 -2.18 0.00 0.00 60.65 58.53 1xn1 h LYS 135 Cb 0.77 -0.14 -0.07 0.00 -1.58 0.00 0.00 32.23 31.21 1xn1 h LYS 135 CO 0.05 0.43 -0.10 0.78 -1.08 0.00 0.00 179.45 179.53 1xn1 h GLY 136 N 0.64 0.26 0.28 3.86 0.00 -0.96 0.58 103.07 107.73 1xn1 h GLY 136 Ca 0.17 0.13 -0.01 0.00 0.00 0.00 0.00 47.33 47.63 1xn1 h GLY 136 CO -0.04 -0.15 -0.22 -2.08 0.00 0.00 0.00 176.54 174.05 1xn1 h VAL 137 N -0.01 0.00 -0.98 4.60 2.07 -0.70 -1.00 116.25 120.22 1xn1 h VAL 137 Ca 0.19 0.00 0.26 0.00 0.82 0.00 0.00 66.70 67.96 1xn1 h VAL 137 Cb 0.29 0.00 -0.18 0.00 -1.52 0.00 0.00 31.29 29.88 1xn1 h VAL 137 CO -0.40 0.00 -0.01 -0.33 0.02 0.00 0.00 177.57 176.85 1xn1 h GLU 138 N -0.49 0.01 0.03 1.57 5.08 -0.32 0.66 114.58 121.13 1xn1 h GLU 138 Ca -0.04 -0.00 0.03 0.00 -1.00 0.00 0.00 59.36 58.35 1xn1 h GLU 138 Cb 0.41 -0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.61 1xn1 h GLU 138 CO 0.00 0.01 -0.29 0.00 -1.00 0.00 0.00 179.01 177.73 1xn1 h ALA 139 N 1.98 -0.42 -0.22 3.43 0.00 0.56 0.34 119.26 124.92 1xn1 h ALA 139 Ca 0.58 -0.02 0.04 0.00 0.00 0.00 0.00 54.91 55.51 1xn1 h ALA 139 Cb 1.14 0.49 -0.07 0.00 0.00 0.00 0.00 17.79 19.36 1xn1 h ALA 139 CO -0.93 -0.80 -0.51 0.00 0.00 0.00 0.00 179.25 177.01 1xn1 h ALA 140 N 0.31 -0.76 -0.61 0.00 0.00 0.17 1.69 119.26 120.05 1xn1 h ALA 140 Ca 0.05 -0.02 0.12 0.00 0.00 0.00 0.00 54.91 55.06 1xn1 h ALA 140 Cb 0.52 0.98 -0.09 0.00 0.00 0.00 0.00 17.79 19.20 1xn1 h ALA 140 CO -0.22 -1.03 0.11 0.45 0.00 0.00 0.00 179.25 178.56 1xn1 h HIS 141 N -0.50 0.16 -0.30 0.00 -0.00 -0.97 0.18 115.15 113.72 1xn1 h HIS 141 Ca 0.06 0.04 -0.03 0.00 -0.00 0.00 0.00 60.37 60.44 1xn1 h HIS 141 Cb 0.65 0.02 -0.01 0.00 -0.00 0.00 0.00 27.41 28.07 1xn1 h HIS 141 CO -0.60 -0.06 0.08 0.00 -0.00 0.00 0.00 177.93 177.36 1xn1 h ALA 142 N 1.50 0.39 -0.44 2.45 0.00 0.85 0.12 119.26 124.12 1xn1 h ALA 142 Ca 0.32 -0.16 0.09 0.00 0.00 0.00 0.00 54.91 55.16 1xn1 h ALA 142 Cb 0.49 -0.11 -0.08 0.00 0.00 0.00 0.00 17.79 18.09 1xn1 h ALA 142 CO -0.43 0.03 -0.09 0.00 0.00 0.00 0.00 179.25 178.77 1xn1 h ALA 143 N 0.92 0.32 0.40 0.00 0.00 0.39 -1.52 119.26 119.76 1xn1 h ALA 143 Ca 0.09 0.16 -0.02 0.00 0.00 0.00 0.00 54.91 55.15 1xn1 h ALA 143 Cb 0.26 0.31 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1xn1 h ALA 143 CO -0.00 -0.44 -0.19 -0.07 0.00 0.00 0.00 179.25 178.55 1xn1 h LEU 144 N 0.02 -0.45 -0.70 0.00 3.38 -0.79 -2.60 115.31 114.17 1xn1 h LEU 144 Ca 0.21 -0.09 0.14 0.00 0.09 0.00 0.00 57.88 58.23 1xn1 h LEU 144 Cb 0.33 0.12 -0.10 0.00 0.09 0.00 0.00 40.66 41.10 1xn1 h LEU 144 CO -0.44 -0.17 0.21 -0.61 0.09 0.00 0.00 178.44 177.53 1xn1 h GLN 145 N -0.74 0.33 0.09 1.13 4.15 -0.49 0.29 115.11 119.86 1xn1 h GLN 145 Ca -0.05 -0.02 -0.00 0.00 0.77 0.00 0.00 58.65 59.34 1xn1 h GLN 145 Cb 0.52 -0.07 0.00 0.00 0.21 0.00 0.00 27.48 28.13 1xn1 h GLN 145 CO 0.09 0.22 -0.04 0.97 -1.93 0.00 0.00 178.83 178.13 1xn1 h ILE 146 N 0.34 1.15 -0.97 2.39 6.09 -1.31 0.13 117.51 125.32 1xn1 h ILE 146 Ca 0.38 -0.97 0.20 0.00 -1.37 0.00 0.00 64.86 63.10 1xn1 h ILE 146 Cb 0.60 1.77 -0.09 0.00 0.47 0.00 0.00 36.82 39.57 1xn1 h ILE 146 CO -0.43 0.23 0.61 0.58 -3.07 0.00 0.00 178.15 176.07 1xn1 h VAL 147 N -0.57 0.69 0.55 2.19 2.07 -1.13 0.22 116.25 120.27 1xn1 h VAL 147 Ca -0.01 -0.21 -0.03 0.00 0.82 0.00 0.00 66.70 67.27 1xn1 h VAL 147 Cb 0.47 0.04 0.01 0.00 -1.52 0.00 0.00 31.29 30.28 1xn1 h VAL 147 CO 0.02 0.11 -0.26 -1.28 0.02 0.00 0.00 177.57 176.18 1xn1 h SER 148 N 0.60 -0.62 -1.00 0.57 0.87 -0.74 -2.99 113.55 110.24 1xn1 h SER 148 Ca 0.53 0.02 0.26 0.00 -1.23 0.00 0.00 61.79 61.38 1xn1 h SER 148 Cb 1.04 0.16 -0.13 0.00 -0.44 0.00 0.00 62.40 63.03 1xn1 h SER 148 CO -0.29 -0.25 0.58 -0.08 -0.53 0.00 0.00 176.83 176.27 1xn1 h GLU 149 N -1.12 0.50 -0.55 2.24 4.57 0.05 0.52 114.58 120.80 1xn1 h GLU 149 Ca -0.07 -0.03 0.01 0.00 -1.18 0.00 0.00 59.36 58.09 1xn1 h GLU 149 Cb 0.56 -0.11 -0.03 0.00 -0.16 0.00 0.00 28.75 29.01 1xn1 h GLU 149 CO 0.12 0.33 0.36 0.00 -1.18 0.00 0.00 179.01 178.65 1xn1 h ARG 150 N 0.52 0.69 -0.32 1.92 3.08 -0.58 -1.98 114.38 117.72 1xn1 h ARG 150 Ca 0.66 -0.04 -0.10 0.00 0.07 0.00 0.00 59.98 60.57 1xn1 h ARG 150 Cb 1.32 -0.16 -0.01 0.00 0.08 0.00 0.00 29.97 31.20 1xn1 h ARG 150 CO -0.51 0.46 -0.19 0.77 -1.07 0.00 0.00 179.97 179.43 1xn1 h SER 151 N 0.71 0.72 -0.74 7.04 0.02 0.18 -1.68 113.55 119.80 1xn1 h SER 151 Ca 0.20 -0.42 0.13 0.00 -0.84 0.00 0.00 61.79 60.86 1xn1 h SER 151 Cb -0.04 -0.20 -0.09 0.00 0.14 0.00 0.00 62.40 62.21 1xn1 h SER 151 CO -0.05 0.99 0.32 -0.09 -1.14 0.00 0.00 176.83 176.86 1xn1 h ARG 152 N 0.46 0.48 0.55 3.45 2.43 -0.78 -2.60 114.38 118.37 1xn1 h ARG 152 Ca 0.07 -0.03 -0.03 0.00 -0.81 0.00 0.00 59.98 59.18 1xn1 h ARG 152 Cb 0.73 -0.11 0.01 0.00 -0.42 0.00 0.00 29.97 30.18 1xn1 h ARG 152 CO 0.05 0.32 -0.26 0.82 -1.51 0.00 0.00 179.97 179.39 1xn1 h ILE 153 N 0.50 0.00 -0.00 1.20 2.04 -1.23 -3.52 117.51 116.50 1xn1 h ILE 153 Ca 0.39 -0.12 0.00 0.00 1.00 0.00 0.00 64.86 66.13 1xn1 h ILE 153 Cb 0.54 0.00 0.00 0.00 -0.74 0.00 0.00 36.82 36.62 1xn1 h ILE 153 CO -0.36 0.00 0.00 0.00 0.00 0.00 0.00 178.15 177.79