#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 2.60 0.10 1.43 -0.00 -1.26 -5.08 117.98 115.77 1xn1 s PHE 13 Ca 0.00 -0.23 0.07 0.00 -0.00 0.00 0.00 56.93 56.77 1xn1 s PHE 13 Cb 0.00 -1.51 -0.03 0.00 -0.00 0.00 0.00 43.02 41.48 1xn1 s PHE 13 CO 0.00 0.23 -0.17 -1.59 -0.00 0.00 0.00 175.22 173.69 1xn1 s LYS 14 N -1.25 1.03 0.02 1.99 -2.85 -1.26 -2.93 119.74 114.49 1xn1 s LYS 14 Ca 0.14 -1.14 0.05 0.00 -1.00 0.00 0.00 55.97 54.02 1xn1 s LYS 14 Cb -0.11 -1.12 -0.03 0.00 -2.06 0.00 0.00 37.83 34.51 1xn1 s LYS 14 CO 0.04 0.25 -0.11 0.42 0.10 0.00 0.00 175.35 176.04 1xn1 s ILE 15 N -1.48 3.29 -0.23 3.79 1.01 0.98 -1.09 121.20 127.46 1xn1 s ILE 15 Ca 0.05 -0.97 -0.08 0.00 0.00 0.00 0.00 60.65 59.65 1xn1 s ILE 15 Cb -0.09 -2.42 -0.04 0.00 0.01 0.00 0.00 42.46 39.93 1xn1 s ILE 15 CO 0.04 0.36 0.10 0.00 0.00 0.00 0.00 174.94 175.43 1xn1 s ALA 16 N -0.98 3.35 -0.46 9.38 0.00 -0.64 0.20 121.76 132.61 1xn1 s ALA 16 Ca 0.16 -0.98 -0.09 0.00 0.00 0.00 0.00 51.96 51.05 1xn1 s ALA 16 Cb -0.11 -2.14 0.11 0.00 0.00 0.00 0.00 23.12 20.99 1xn1 s ALA 16 CO 0.07 -0.27 0.32 0.12 0.00 0.00 0.00 175.76 176.00 1xn1 s PHE 17 N 1.21 3.41 -0.54 0.00 5.36 0.10 0.53 117.98 128.06 1xn1 s PHE 17 Ca 0.05 -1.82 -0.20 0.00 -0.96 0.00 0.00 56.93 54.00 1xn1 s PHE 17 Cb -0.14 -3.36 0.07 0.00 -0.34 0.00 0.00 43.02 39.24 1xn1 s PHE 17 CO 0.04 -0.96 0.71 0.42 -1.46 0.00 0.00 175.22 173.97 1xn1 s ILE 18 N 1.37 4.75 -0.17 3.12 1.01 0.11 0.15 121.20 131.54 1xn1 s ILE 18 Ca 0.05 -0.47 -0.05 0.00 0.00 0.00 0.00 60.65 60.19 1xn1 s ILE 18 Cb -0.25 -4.40 -0.03 0.00 0.01 0.00 0.00 42.46 37.79 1xn1 s ILE 18 CO -0.00 -0.96 -0.01 -1.58 0.00 0.00 0.00 174.94 172.39 1xn1 s GLN 19 N 2.94 3.73 0.48 2.79 0.74 -0.38 -0.30 119.66 129.65 1xn1 s GLN 19 Ca 0.17 -0.48 -0.21 0.00 0.05 0.00 0.00 55.36 54.88 1xn1 s GLN 19 Cb -0.19 -3.01 -0.08 0.00 1.10 0.00 0.00 33.01 30.83 1xn1 s GLN 19 CO 0.12 0.20 1.10 0.00 -0.55 0.00 0.00 175.29 176.16 1xn1 s ALA 20 N 0.49 2.88 0.07 1.58 0.00 0.46 -1.71 121.76 125.54 1xn1 s ALA 20 Ca -0.02 0.76 -0.13 0.00 0.00 0.00 0.00 51.96 52.57 1xn1 s ALA 20 Cb -0.14 -3.32 -0.24 0.00 0.00 0.00 0.00 23.12 19.43 1xn1 s ALA 20 CO 0.02 -0.51 1.18 0.00 0.00 0.00 0.00 175.76 176.45 1xn1 h ARG 21 N 1.74 0.67 -6.35 0.00 3.08 0.33 -3.43 114.38 110.42 1xn1 h ARG 21 Ca -0.49 -0.76 -0.65 0.00 0.07 0.00 0.00 59.98 58.15 1xn1 h ARG 21 Cb 1.24 0.22 0.08 0.00 0.08 0.00 0.00 29.97 31.59 1xn1 h ARG 21 CO 0.59 1.33 0.33 0.91 -1.07 0.00 0.00 179.97 182.06 1xn1 n TRP 22 N -3.83 1.41 -2.33 3.04 7.02 -1.24 -0.40 117.44 121.11 1xn1 n TRP 22 Ca -0.11 0.65 -0.18 0.00 -1.02 0.00 0.00 57.50 56.84 1xn1 n TRP 22 Cb 0.91 -2.30 -0.01 0.00 -2.42 0.00 0.00 31.31 27.48 1xn1 n TRP 22 CO 0.00 0.00 0.00 0.72 -2.02 0.00 0.00 177.69 176.39 1xn1 n HIS 23 N 1.67 -0.83 -0.31 -5.99 8.25 -1.26 -4.46 115.22 112.28 1xn1 n HIS 23 Ca 0.15 0.00 0.04 0.00 -0.26 0.00 0.00 57.72 57.65 1xn1 n HIS 23 Cb 0.25 -3.53 0.12 0.00 1.12 0.00 0.00 29.99 27.94 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 0.83 0.58 -0.85 -1.41 0.00 -1.01 0.32 119.26 117.73 1xn1 h ALA 24 Ca -0.42 0.35 0.21 0.00 0.00 0.00 0.00 54.91 55.04 1xn1 h ALA 24 Cb 1.31 0.67 -0.15 0.00 0.00 0.00 0.00 17.79 19.62 1xn1 h ALA 24 CO 0.50 -0.39 -0.00 0.22 0.00 0.00 0.00 179.25 179.57 1xn1 h ASP 25 N -0.00 -0.43 0.07 0.00 1.82 -1.90 0.32 116.42 116.30 1xn1 h ASP 25 Ca 0.43 0.23 -0.17 0.00 -0.39 0.00 0.00 57.03 57.13 1xn1 h ASP 25 Cb 0.65 0.41 0.02 0.00 0.68 0.00 0.00 39.33 41.08 1xn1 h ASP 25 CO -0.91 -0.24 -0.69 0.40 -1.61 0.00 0.00 179.24 176.19 1xn1 h ILE 26 N 0.07 1.47 -0.76 2.25 2.04 -0.82 -3.33 117.51 118.43 1xn1 h ILE 26 Ca 0.48 -2.29 0.01 0.00 1.00 0.00 0.00 64.86 64.06 1xn1 h ILE 26 Cb 0.89 2.89 -0.04 0.00 -0.74 0.00 0.00 36.82 39.81 1xn1 h ILE 26 CO -0.77 0.66 0.51 0.58 0.00 0.00 0.00 178.15 179.12 1xn1 h VAL 27 N -0.24 1.19 -0.64 1.67 2.07 -0.06 -2.96 116.25 117.28 1xn1 h VAL 27 Ca -0.10 -0.35 0.12 0.00 0.82 0.00 0.00 66.70 67.18 1xn1 h VAL 27 Cb 1.46 0.07 -0.12 0.00 -1.52 0.00 0.00 31.29 31.18 1xn1 h VAL 27 CO 0.13 0.19 -0.24 0.44 0.02 0.00 0.00 177.57 178.11 1xn1 h ASP 28 N 1.03 -0.85 -0.75 0.57 3.45 -0.51 0.17 116.42 119.54 1xn1 h ASP 28 Ca 0.28 0.21 0.17 0.00 0.43 0.00 0.00 57.03 58.12 1xn1 h ASP 28 Cb -0.11 0.48 -0.12 0.00 -0.56 0.00 0.00 39.33 39.02 1xn1 h ASP 28 CO -0.06 -0.26 0.09 -0.33 -1.57 0.00 0.00 179.24 177.11 1xn1 h GLU 29 N -0.07 0.17 -0.44 3.56 4.39 -1.63 1.13 114.58 121.69 1xn1 h GLU 29 Ca 0.29 -0.01 0.00 0.00 0.34 0.00 0.00 59.36 59.98 1xn1 h GLU 29 Cb 0.52 -0.04 -0.02 0.00 -0.10 0.00 0.00 28.75 29.11 1xn1 h GLU 29 CO -0.69 0.11 0.28 0.00 -1.16 0.00 0.00 179.01 177.56 1xn1 h ALA 30 N 1.67 0.55 0.23 3.43 0.00 -0.52 0.46 119.26 125.09 1xn1 h ALA 30 Ca 0.42 -0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.28 1xn1 h ALA 30 Cb 0.75 -0.18 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1xn1 h ALA 30 CO -0.60 0.02 -0.11 -0.09 0.00 0.00 0.00 179.25 178.47 1xn1 h ARG 31 N 0.59 -0.29 -0.68 0.00 2.43 0.11 0.27 114.38 116.81 1xn1 h ARG 31 Ca 0.16 0.02 0.12 0.00 -0.81 0.00 0.00 59.98 59.47 1xn1 h ARG 31 Cb -0.05 0.07 -0.13 0.00 -0.42 0.00 0.00 29.97 29.44 1xn1 h ARG 31 CO -0.03 -0.20 -0.32 0.87 -1.51 0.00 0.00 179.97 178.78 1xn1 h LYS 32 N -0.32 -0.11 -0.78 0.20 1.57 0.11 0.32 116.57 117.56 1xn1 h LYS 32 Ca -0.03 0.01 0.10 0.00 -1.87 0.00 0.00 60.65 58.85 1xn1 h LYS 32 Cb 0.23 0.02 -0.07 0.00 0.08 0.00 0.00 32.23 32.49 1xn1 h LYS 32 CO 0.05 -0.07 0.43 1.03 -0.57 0.00 0.00 179.45 180.31 1xn1 h SER 33 N -0.11 0.59 0.47 0.86 0.87 -0.04 0.36 113.55 116.54 1xn1 h SER 33 Ca 0.27 0.05 -0.02 0.00 -1.23 0.00 0.00 61.79 60.87 1xn1 h SER 33 Cb 0.56 -0.05 -0.01 0.00 -0.44 0.00 0.00 62.40 62.46 1xn1 h SER 33 CO -0.74 0.33 -0.30 0.15 -0.53 0.00 0.00 176.83 175.74 1xn1 h PHE 34 N 0.71 -0.80 -0.64 2.24 3.57 0.31 0.04 116.94 122.37 1xn1 h PHE 34 Ca 0.38 -0.01 0.04 0.00 3.53 0.00 0.00 57.97 61.91 1xn1 h PHE 34 Cb 0.38 0.29 -0.05 0.00 2.79 0.00 0.00 35.95 39.36 1xn1 h PHE 34 CO -0.08 -0.46 0.38 0.28 -2.23 0.00 0.00 178.31 176.20 1xn1 h VAL 35 N -0.74 1.04 0.38 1.41 2.07 -0.24 0.92 116.25 121.08 1xn1 h VAL 35 Ca -0.05 -0.25 -0.01 0.00 0.82 0.00 0.00 66.70 67.20 1xn1 h VAL 35 Cb 0.62 0.24 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1xn1 h VAL 35 CO 0.04 0.13 -0.34 0.00 0.02 0.00 0.00 177.57 177.42 1xn1 h ALA 36 N 1.30 -1.05 -0.69 1.67 0.00 0.03 -0.83 119.26 119.69 1xn1 h ALA 36 Ca 0.27 -0.14 0.09 0.00 0.00 0.00 0.00 54.91 55.13 1xn1 h ALA 36 Cb 0.08 0.55 -0.07 0.00 0.00 0.00 0.00 17.79 18.35 1xn1 h ALA 36 CO -0.13 -1.06 0.34 0.93 0.00 0.00 0.00 179.25 179.33 1xn1 h GLU 37 N -0.71 0.57 -0.21 0.00 4.39 -0.87 -1.52 114.58 116.23 1xn1 h GLU 37 Ca -0.05 -0.03 0.01 0.00 0.34 0.00 0.00 59.36 59.63 1xn1 h GLU 37 Cb 0.61 -0.13 -0.02 0.00 -0.10 0.00 0.00 28.75 29.11 1xn1 h GLU 37 CO -0.02 0.38 0.10 1.25 -1.16 0.00 0.00 179.01 179.56 1xn1 h LEU 38 N 0.59 0.14 -0.77 1.33 7.12 -0.63 0.75 115.31 123.83 1xn1 h LEU 38 Ca 0.34 0.01 -0.04 0.00 0.13 0.00 0.00 57.88 58.32 1xn1 h LEU 38 Cb 0.35 -0.02 -0.03 0.00 -0.53 0.00 0.00 40.66 40.43 1xn1 h LEU 38 CO -0.26 0.11 0.33 0.00 -0.13 0.00 0.00 178.44 178.49 1xn1 h ALA 39 N 1.11 1.00 0.51 1.25 0.00 -0.90 -2.72 119.26 119.52 1xn1 h ALA 39 Ca 0.09 -0.18 -0.02 0.00 0.00 0.00 0.00 54.91 54.80 1xn1 h ALA 39 Cb 0.03 -0.30 -0.00 0.00 0.00 0.00 0.00 17.79 17.51 1xn1 h ALA 39 CO -0.07 0.60 -0.30 0.00 0.00 0.00 0.00 179.25 179.48 1xn1 h ALA 40 N 1.17 -1.14 0.00 0.00 0.00 -0.52 -0.76 119.26 118.01 1xn1 h ALA 40 Ca 0.26 -0.16 0.00 0.00 0.00 0.00 0.00 54.91 55.01 1xn1 h ALA 40 Cb 0.18 0.40 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1xn1 h ALA 40 CO -0.03 -1.11 0.00 1.63 0.00 0.00 0.00 179.25 179.74 1xn1 n LYS 41 N -4.23 0.00 -2.81 0.00 4.76 0.19 -2.70 118.16 113.37 1xn1 n LYS 41 Ca -0.09 0.50 -0.12 0.00 -2.87 0.00 0.00 58.31 55.73 1xn1 n LYS 41 Cb 0.31 -1.51 0.01 0.00 -1.84 0.00 0.00 35.03 32.01 1xn1 n LYS 41 CO 0.00 0.00 0.00 0.25 -1.37 0.00 0.00 177.40 176.28 1xn1 n THR 42 N -1.52 0.68 -1.49 -0.18 -2.24 -0.99 -5.03 114.28 103.50 1xn1 n THR 42 Ca 0.00 -3.48 0.00 0.00 -2.27 0.00 0.00 64.05 58.30 1xn1 n THR 42 Cb 0.00 0.41 0.00 0.00 -2.10 0.00 0.00 70.33 68.64 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 0.03 0.00 2.41 3.38 0.00 -0.41 0.23 105.19 110.83 1xn1 n GLY 43 Ca 0.13 0.00 -0.14 0.00 0.00 0.00 0.00 46.02 46.01 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 -0.55 1.46 0.10 -0.02 0.00 -0.51 -4.86 105.19 100.81 1xn1 n GLY 44 Ca 0.00 -0.36 0.12 0.00 0.00 0.00 0.00 46.02 45.78 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 0.00 -3.28 1.61 0.87 0.26 -3.45 113.55 109.56 1xn1 h SER 45 Ca -0.29 -0.11 -0.62 0.00 -1.23 0.00 0.00 61.79 59.55 1xn1 h SER 45 Cb 0.93 0.00 -0.16 0.00 -0.44 0.00 0.00 62.40 62.72 1xn1 h SER 45 CO 0.42 0.05 -0.57 -0.69 -0.53 0.00 0.00 176.83 175.52 1xn1 s VAL 46 N -3.20 4.72 -0.36 2.23 1.01 -1.25 -4.46 120.40 119.10 1xn1 s VAL 46 Ca 0.06 -0.06 -0.14 0.00 0.00 0.00 0.00 61.98 61.84 1xn1 s VAL 46 Cb 0.11 -3.12 -0.01 0.00 0.00 0.00 0.00 36.38 33.37 1xn1 s VAL 46 CO 0.70 0.47 0.29 -1.83 0.00 0.00 0.00 175.10 174.73 1xn1 s GLU 47 N 0.33 3.40 -0.44 2.72 1.03 -1.15 -4.83 118.70 119.77 1xn1 s GLU 47 Ca 0.03 -0.66 -0.18 0.00 0.03 0.00 0.00 54.97 54.18 1xn1 s GLU 47 Cb -0.12 -3.85 0.03 0.00 -0.80 0.00 0.00 34.13 29.39 1xn1 s GLU 47 CO 0.00 -0.54 0.52 0.08 -1.33 0.00 0.00 175.26 174.00 1xn1 s VAL 48 N 1.81 4.99 -0.41 1.83 1.01 -1.26 -0.01 120.40 128.35 1xn1 s VAL 48 Ca 0.08 -0.26 -0.22 0.00 0.00 0.00 0.00 61.98 61.58 1xn1 s VAL 48 Cb -0.17 -4.13 0.02 0.00 0.00 0.00 0.00 36.38 32.10 1xn1 s VAL 48 CO 0.11 -0.53 0.70 -1.61 0.00 0.00 0.00 175.10 173.76 1xn1 s GLU 49 N 2.39 3.47 -0.05 2.72 2.02 0.13 -4.93 118.70 124.45 1xn1 s GLU 49 Ca 0.15 -0.12 -0.29 0.00 0.02 0.00 0.00 54.97 54.74 1xn1 s GLU 49 Cb -0.17 -3.90 -0.02 0.00 0.10 0.00 0.00 34.13 30.14 1xn1 s GLU 49 CO 0.15 -0.96 0.95 0.42 0.02 0.00 0.00 175.26 175.84 1xn1 s ILE 50 N 2.96 4.86 -0.19 -1.63 1.09 -1.26 -0.72 121.20 126.31 1xn1 s ILE 50 Ca 0.26 1.96 0.01 0.00 -1.10 0.00 0.00 60.65 61.78 1xn1 s ILE 50 Cb -0.13 -4.28 0.03 0.00 -1.06 0.00 0.00 42.46 37.02 1xn1 s ILE 50 CO 0.19 0.11 -0.16 -0.36 -0.10 0.00 0.00 174.94 174.61 1xn1 s PHE 51 N 1.40 2.75 0.28 3.97 0.40 0.12 -4.93 117.98 121.97 1xn1 s PHE 51 Ca 0.48 -1.72 -0.21 0.00 -0.60 0.00 0.00 56.93 54.88 1xn1 s PHE 51 Cb -0.19 -1.84 -0.09 0.00 0.51 0.00 0.00 43.02 41.40 1xn1 s PHE 51 CO 0.23 -0.80 0.81 -0.51 0.70 0.00 0.00 175.22 175.65 1xn1 s ASP 52 N 1.29 7.12 -0.18 1.36 1.01 -1.26 -1.25 116.67 124.76 1xn1 s ASP 52 Ca 0.01 1.56 -0.14 0.00 0.71 0.00 0.00 52.55 54.70 1xn1 s ASP 52 Cb -0.15 -2.48 0.05 0.00 1.01 0.00 0.00 42.92 41.36 1xn1 s ASP 52 CO -0.11 -0.04 0.47 0.54 0.21 0.00 0.00 175.17 176.24 1xn1 s VAL 53 N -1.63 -0.01 0.00 -1.27 0.11 -0.69 -4.91 120.40 112.00 1xn1 s VAL 53 Ca 0.47 0.03 0.00 0.00 -2.93 0.00 0.00 61.98 59.56 1xn1 s VAL 53 Cb -0.16 -0.67 0.00 0.00 -1.53 0.00 0.00 36.38 34.02 1xn1 s VAL 53 CO 0.21 0.01 0.19 -2.65 -3.33 0.00 0.00 175.10 169.54 1xn1 n PRO 54 N 3.44 0.00 -4.48 1.54 -0.02 -1.26 -1.13 135.00 133.09 1xn1 n PRO 54 Ca -0.17 0.19 -0.23 0.00 -2.02 0.00 0.00 63.50 61.27 1xn1 n PRO 54 Cb 0.56 -0.50 -0.11 0.00 -0.02 0.00 0.00 33.50 33.44 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 0.00 2.17 0.29 -1.23 0.00 -1.26 -1.22 107.32 106.06 1xn1 s GLY 55 Ca 0.00 -2.04 0.03 0.00 0.00 0.00 0.00 44.72 42.70 1xn1 s GLY 55 CO 0.00 -1.86 1.67 0.00 0.00 0.00 0.00 173.10 172.91 1xn1 h ALA 56 N 2.05 1.34 -1.04 3.20 0.00 -1.92 0.19 119.26 123.07 1xn1 h ALA 56 Ca -0.41 0.19 0.27 0.00 0.00 0.00 0.00 54.91 54.96 1xn1 h ALA 56 Cb 1.25 0.22 -0.09 0.00 0.00 0.00 0.00 17.79 19.17 1xn1 h ALA 56 CO 0.71 -0.40 0.68 -0.92 0.00 0.00 0.00 179.25 179.32 1xn1 h TYR 57 N 0.31 0.62 0.00 0.00 3.20 -1.96 0.59 116.97 119.73 1xn1 h TYR 57 Ca 0.55 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.44 1xn1 h TYR 57 Cb 1.07 -0.18 0.00 0.00 1.54 0.00 0.00 36.73 39.16 1xn1 h TYR 57 CO -0.19 0.06 0.00 0.39 -1.64 0.00 0.00 178.16 176.77 1xn1 n GLU 58 N -4.60 0.55 -0.03 1.82 4.71 0.66 -4.02 120.64 119.73 1xn1 n GLU 58 Ca 0.25 0.00 -0.14 0.00 -0.01 0.00 0.00 57.16 57.27 1xn1 n GLU 58 Cb 0.90 -1.50 -0.09 0.00 -1.01 0.00 0.00 31.44 29.73 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 1.42 0.05 -3.67 2.04 0.18 -3.21 117.51 114.33 1xn1 h ILE 59 Ca 0.00 -1.45 0.03 0.00 1.00 0.00 0.00 64.86 64.43 1xn1 h ILE 59 Cb 0.22 2.24 -0.05 0.00 -0.74 0.00 0.00 36.82 38.49 1xn1 h ILE 59 CO 0.00 0.40 -0.35 -0.65 0.00 0.00 0.00 178.15 177.55 1xn1 h PRO 60 N -0.31 -0.52 -0.79 2.37 0.11 -1.71 0.41 132.00 131.56 1xn1 h PRO 60 Ca 0.00 0.04 0.08 0.00 0.11 0.00 0.00 66.00 66.22 1xn1 h PRO 60 Cb 0.72 0.12 -0.07 0.00 0.11 0.00 0.00 31.00 31.88 1xn1 h PRO 60 CO 0.03 -0.34 0.46 1.25 -0.21 0.00 0.00 178.00 179.18 1xn1 h LEU 61 N -0.54 0.68 0.59 2.35 5.85 -1.81 -0.36 115.31 122.08 1xn1 h LEU 61 Ca 0.05 0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.77 1xn1 h LEU 61 Cb 0.60 -0.10 0.01 0.00 0.37 0.00 0.00 40.66 41.54 1xn1 h LEU 61 CO -0.25 0.41 -0.28 -0.74 -0.34 0.00 0.00 178.44 177.24 1xn1 h HIS 62 N 0.81 -0.74 -1.17 1.25 2.76 -1.49 0.21 115.15 116.78 1xn1 h HIS 62 Ca 0.37 -0.02 0.34 0.00 -2.20 0.00 0.00 60.37 58.86 1xn1 h HIS 62 Cb 0.28 0.24 -0.05 0.00 1.55 0.00 0.00 27.41 29.43 1xn1 h HIS 62 CO -0.06 -0.42 0.91 0.00 -1.30 0.00 0.00 177.93 177.06 1xn1 h ALA 63 N -0.53 3.08 0.05 5.26 0.00 -0.21 0.84 119.26 127.75 1xn1 h ALA 63 Ca -0.08 -0.04 -0.00 0.00 0.00 0.00 0.00 54.91 54.79 1xn1 h ALA 63 Cb 0.64 0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.52 1xn1 h ALA 63 CO 0.13 -1.52 -0.03 -0.22 0.00 0.00 0.00 179.25 177.62 1xn1 h LYS 64 N 0.00 -0.07 -1.18 0.00 3.64 0.30 -1.32 116.57 117.95 1xn1 h LYS 64 Ca 0.56 0.00 0.39 0.00 -1.27 0.00 0.00 60.65 60.33 1xn1 h LYS 64 Cb 2.38 0.02 -0.14 0.00 -0.41 0.00 0.00 32.23 34.08 1xn1 h LYS 64 CO -0.01 -0.04 0.73 1.15 -2.27 0.00 0.00 179.45 179.01 1xn1 h THR 65 N -0.80 0.19 0.13 1.00 2.02 0.10 0.12 112.91 115.67 1xn1 h THR 65 Ca -0.01 -0.05 -0.01 0.00 0.77 0.00 0.00 66.41 67.11 1xn1 h THR 65 Cb 0.05 0.01 0.00 0.00 -1.74 0.00 0.00 68.15 66.48 1xn1 h THR 65 CO 0.01 0.03 -0.06 -0.07 0.37 0.00 0.00 175.52 175.80 1xn1 h LEU 66 N 0.16 -0.15 -1.18 2.58 3.38 -1.02 -3.25 115.31 115.83 1xn1 h LEU 66 Ca 0.78 -0.25 0.39 0.00 0.09 0.00 0.00 57.88 58.90 1xn1 h LEU 66 Cb 2.22 0.04 -0.15 0.00 0.09 0.00 0.00 40.66 42.86 1xn1 h LEU 66 CO -0.49 0.43 0.68 0.00 0.09 0.00 0.00 178.44 179.15 1xn1 h ALA 67 N -0.68 2.35 0.00 1.53 0.00 0.36 0.77 119.26 123.59 1xn1 h ALA 67 Ca -0.02 0.18 -0.06 0.00 0.00 0.00 0.00 54.91 55.01 1xn1 h ALA 67 Cb 0.39 0.22 -0.01 0.00 0.00 0.00 0.00 17.79 18.39 1xn1 h ALA 67 CO 0.03 -1.01 -0.28 0.00 0.00 0.00 0.00 179.25 177.98 1xn1 h ARG 68 N 0.14 0.00 -0.32 0.00 3.08 -1.06 -2.90 114.38 113.33 1xn1 h ARG 68 Ca 0.80 0.00 0.02 0.00 0.07 0.00 0.00 59.98 60.87 1xn1 h ARG 68 Cb 2.20 0.00 -0.02 0.00 0.08 0.00 0.00 29.97 32.24 1xn1 h ARG 68 CO -0.56 0.28 0.21 1.79 -1.07 0.00 0.00 179.97 180.62 1xn1 h THR 69 N 0.00 1.03 0.00 2.04 1.35 0.55 -3.45 112.91 114.43 1xn1 h THR 69 Ca -0.00 -0.12 0.00 0.00 -0.55 0.00 0.00 66.41 65.74 1xn1 h THR 69 Cb 0.65 0.65 0.00 0.00 -1.73 0.00 0.00 68.15 67.72 1xn1 h THR 69 CO 0.04 0.06 0.00 0.61 -0.25 0.00 0.00 175.52 175.98 1xn1 n GLY 70 N -1.51 3.14 0.40 5.82 0.00 -1.10 -4.91 105.19 107.03 1xn1 n GLY 70 Ca 0.02 0.00 0.18 0.00 0.00 0.00 0.00 46.02 46.23 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 1.26 0.41 -5.69 1.61 3.08 -1.84 -3.43 114.38 109.78 1xn1 h ARG 71 Ca 0.00 -0.02 -0.66 0.00 0.07 0.00 0.00 59.98 59.37 1xn1 h ARG 71 Cb 0.00 -0.09 -0.13 0.00 0.08 0.00 0.00 29.97 29.83 1xn1 h ARG 71 CO 0.00 0.27 -0.56 0.71 -1.07 0.00 0.00 179.97 179.32 1xn1 s TYR 72 N -5.44 3.32 -0.05 3.04 1.51 -1.26 -4.24 117.35 114.23 1xn1 s TYR 72 Ca -0.08 0.26 0.15 0.00 -1.01 0.00 0.00 57.07 56.39 1xn1 s TYR 72 Cb 0.22 -1.91 0.16 0.00 -0.11 0.00 0.00 41.96 40.32 1xn1 s TYR 72 CO 0.78 0.47 1.48 0.00 -1.11 0.00 0.00 175.55 177.17 1xn1 h ALA 73 N 5.50 0.69 -2.05 3.71 0.00 -1.39 -3.47 119.26 122.26 1xn1 h ALA 73 Ca -0.48 -0.49 0.01 0.00 0.00 0.00 0.00 54.91 53.94 1xn1 h ALA 73 Cb 1.20 -0.09 -0.19 0.00 0.00 0.00 0.00 17.79 18.71 1xn1 h ALA 73 CO 0.60 0.68 0.33 0.00 0.00 0.00 0.00 179.25 180.86 1xn1 s ALA 74 N -3.06 -1.80 0.09 0.00 0.00 -1.26 -4.15 121.76 111.58 1xn1 s ALA 74 Ca 0.03 1.24 0.09 0.00 0.00 0.00 0.00 51.96 53.32 1xn1 s ALA 74 Cb 0.09 -0.02 -0.03 0.00 0.00 0.00 0.00 23.12 23.15 1xn1 s ALA 74 CO 0.74 -0.45 -0.23 0.42 0.00 0.00 0.00 175.76 176.25 1xn1 s ILE 75 N -1.77 1.88 -0.12 0.00 1.01 0.91 -1.63 121.20 121.48 1xn1 s ILE 75 Ca -0.05 -1.49 -0.00 0.00 0.00 0.00 0.00 60.65 59.11 1xn1 s ILE 75 Cb -0.00 -1.67 0.02 0.00 0.01 0.00 0.00 42.46 40.82 1xn1 s ILE 75 CO 0.02 0.09 -0.10 -0.69 0.00 0.00 0.00 174.94 174.26 1xn1 s VAL 76 N -1.01 1.18 0.03 2.92 1.01 0.19 0.75 120.40 125.45 1xn1 s VAL 76 Ca 0.09 -0.39 -0.21 0.00 0.00 0.00 0.00 61.98 61.47 1xn1 s VAL 76 Cb -0.10 -1.16 -0.06 0.00 0.00 0.00 0.00 36.38 35.07 1xn1 s VAL 76 CO 0.04 0.39 0.63 -0.83 0.00 0.00 0.00 175.10 175.33 1xn1 s GLY 77 N 1.61 2.67 -0.04 4.51 0.00 -0.27 0.05 107.32 115.85 1xn1 s GLY 77 Ca 0.04 0.09 -0.00 0.00 0.00 0.00 0.00 44.72 44.85 1xn1 s GLY 77 CO -0.08 0.77 0.01 0.00 0.00 0.00 0.00 173.10 173.79 1xn1 s ALA 78 N -0.37 0.42 0.03 3.20 0.00 0.59 0.40 121.76 126.02 1xn1 s ALA 78 Ca 0.32 0.09 -0.28 0.00 0.00 0.00 0.00 51.96 52.08 1xn1 s ALA 78 Cb -0.19 -0.48 0.10 0.00 0.00 0.00 0.00 23.12 22.54 1xn1 s ALA 78 CO 0.19 -0.24 0.98 0.00 0.00 0.00 0.00 175.76 176.69 1xn1 s ALA 79 N 1.45 -1.83 -0.44 0.00 0.00 -0.26 -0.40 121.76 120.28 1xn1 s ALA 79 Ca -0.04 0.76 0.02 0.00 0.00 0.00 0.00 51.96 52.71 1xn1 s ALA 79 Cb -0.13 0.43 0.12 0.00 0.00 0.00 0.00 23.12 23.54 1xn1 s ALA 79 CO -0.03 -0.82 0.18 0.12 0.00 0.00 0.00 175.76 175.21 1xn1 s PHE 80 N -3.04 3.51 -0.68 0.00 5.99 -1.26 -1.53 117.98 120.97 1xn1 s PHE 80 Ca 0.08 -2.96 -0.21 0.00 0.00 0.00 0.00 56.93 53.85 1xn1 s PHE 80 Cb -0.01 -2.96 0.09 0.00 0.00 0.00 0.00 43.02 40.14 1xn1 s PHE 80 CO -0.05 -0.87 0.90 0.08 -0.00 0.00 0.00 175.22 175.29 1xn1 s VAL 81 N 0.44 4.56 0.21 3.12 1.01 0.20 -4.90 120.40 125.05 1xn1 s VAL 81 Ca 0.13 -0.79 0.05 0.00 0.00 0.00 0.00 61.98 61.38 1xn1 s VAL 81 Cb -0.22 -4.64 -0.03 0.00 0.00 0.00 0.00 36.38 31.49 1xn1 s VAL 81 CO -0.04 -1.36 0.23 -0.63 0.00 0.00 0.00 175.10 173.30 1xn1 s ILE 82 N 3.35 4.77 -0.92 2.22 1.09 -1.26 -4.09 121.20 126.36 1xn1 s ILE 82 Ca 0.20 -1.13 -0.22 0.00 -1.10 0.00 0.00 60.65 58.40 1xn1 s ILE 82 Cb -0.17 -3.53 0.07 0.00 -1.06 0.00 0.00 42.46 37.77 1xn1 s ILE 82 CO 0.06 -0.25 1.28 -0.62 -0.10 0.00 0.00 174.94 175.30 1xn1 s ASP 83 N -3.61 6.46 0.63 3.58 -1.08 -1.26 -4.60 116.67 116.80 1xn1 s ASP 83 Ca 0.33 -1.45 0.28 0.00 -0.52 0.00 0.00 52.55 51.19 1xn1 s ASP 83 Cb -0.09 -2.50 1.52 0.00 -1.46 0.00 0.00 42.92 40.38 1xn1 s ASP 83 CO 0.26 -1.41 1.88 1.23 0.52 0.00 0.00 175.17 177.65 1xn1 h GLY 84 N 11.95 0.00 0.00 2.66 0.00 -1.91 -3.45 103.07 112.32 1xn1 h GLY 84 Ca 0.07 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.40 1xn1 h GLY 84 CO 1.29 0.00 0.00 0.61 0.00 0.00 0.00 176.54 178.44 1xn1 n GLY 85 N -1.34 0.73 0.58 4.60 0.00 -1.26 -4.86 105.19 103.63 1xn1 n GLY 85 Ca 0.02 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.95 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 -2.00 1.07 -4.50 -0.61 5.41 -1.26 -5.07 119.36 112.41 1xn1 n ILE 86 Ca 0.00 0.05 -0.24 0.00 1.00 0.00 0.00 62.75 63.56 1xn1 n ILE 86 Cb 0.00 -1.83 -0.10 0.00 -0.71 0.00 0.00 39.64 36.99 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 -2.35 2.25 0.34 1.39 1.51 -1.26 -5.11 117.35 114.11 1xn1 s TYR 87 Ca -0.17 -0.52 -0.27 0.00 -1.01 0.00 0.00 57.07 55.11 1xn1 s TYR 87 Cb 0.05 -1.22 -0.09 0.00 -0.11 0.00 0.00 41.96 40.58 1xn1 s TYR 87 CO 0.23 0.53 1.12 1.03 -1.11 0.00 0.00 175.55 177.35 1xn1 s ARG 88 N -3.62 4.36 -0.26 -0.62 0.52 -1.26 -4.25 118.95 113.82 1xn1 s ARG 88 Ca 0.31 1.77 -0.08 0.00 -0.52 0.00 0.00 55.73 57.21 1xn1 s ARG 88 Cb 0.01 -2.90 -0.15 0.00 0.52 0.00 0.00 34.95 32.43 1xn1 s ARG 88 CO 0.15 -0.03 -0.25 -2.39 0.02 0.00 0.00 175.30 172.80 1xn1 n HIS 89 N 0.59 0.11 -0.38 -0.53 1.44 -1.26 -4.56 115.22 110.63 1xn1 n HIS 89 Ca 0.02 0.04 0.33 0.00 -2.01 0.00 0.00 57.72 56.10 1xn1 n HIS 89 Cb 0.46 -1.01 0.57 0.00 0.12 0.00 0.00 29.99 30.13 1xn1 n HIS 89 CO 0.00 0.00 0.00 -0.40 -2.81 0.00 0.00 176.34 173.13 1xn1 n ASP 90 N -3.88 0.21 0.36 4.39 5.75 -1.26 -0.04 116.55 122.07 1xn1 n ASP 90 Ca -0.50 1.26 -0.18 0.00 -0.01 0.00 0.00 54.79 55.36 1xn1 n ASP 90 Cb 0.92 -0.62 -0.09 0.00 -1.03 0.00 0.00 41.12 40.31 1xn1 n ASP 90 CO 0.00 0.00 0.00 -0.26 -0.11 0.00 0.00 177.20 176.83 1xn1 h PHE 91 N 0.00 -0.81 0.05 2.11 -1.00 -2.00 0.21 116.94 115.49 1xn1 h PHE 91 Ca 0.76 -0.02 -0.00 0.00 2.81 0.00 0.00 57.97 61.52 1xn1 h PHE 91 Cb 2.35 0.27 0.00 0.00 3.61 0.00 0.00 35.95 42.18 1xn1 h PHE 91 CO -0.01 -0.50 -0.02 0.28 -1.61 0.00 0.00 178.31 176.46 1xn1 h VAL 92 N -0.90 1.05 -0.60 -0.55 2.07 -0.74 -1.56 116.25 115.02 1xn1 h VAL 92 Ca -0.09 -0.32 0.08 0.00 0.82 0.00 0.00 66.70 67.19 1xn1 h VAL 92 Cb 0.68 1.26 -0.10 0.00 -1.52 0.00 0.00 31.29 31.61 1xn1 h VAL 92 CO 0.15 0.08 -0.48 0.00 0.02 0.00 0.00 177.57 177.34 1xn1 h ALA 93 N 0.75 -0.45 0.27 1.67 0.00 -0.94 0.21 119.26 120.77 1xn1 h ALA 93 Ca -0.01 0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xn1 h ALA 93 Cb 0.18 1.05 -0.03 0.00 0.00 0.00 0.00 17.79 18.99 1xn1 h ALA 93 CO 0.01 -0.89 -0.35 1.15 0.00 0.00 0.00 179.25 179.17 1xn1 h THR 94 N -0.24 0.28 -1.05 0.00 2.02 -0.48 0.18 112.91 113.61 1xn1 h THR 94 Ca 0.16 0.00 0.28 0.00 0.77 0.00 0.00 66.41 67.61 1xn1 h THR 94 Cb 0.56 0.28 -0.10 0.00 -1.74 0.00 0.00 68.15 67.15 1xn1 h THR 94 CO -0.71 0.00 0.67 0.00 0.37 0.00 0.00 175.52 175.86 1xn1 h ALA 95 N -0.16 2.24 0.15 6.16 0.00 -0.22 0.25 119.26 127.66 1xn1 h ALA 95 Ca -0.01 0.07 -0.01 0.00 0.00 0.00 0.00 54.91 54.97 1xn1 h ALA 95 Cb 0.64 0.04 0.00 0.00 0.00 0.00 0.00 17.79 18.47 1xn1 h ALA 95 CO -0.11 -0.66 -0.07 0.28 0.00 0.00 0.00 179.25 178.69 1xn1 h VAL 96 N 0.38 0.00 -0.89 0.00 2.07 0.19 0.65 116.25 118.66 1xn1 h VAL 96 Ca 0.61 -0.75 0.23 0.00 0.82 0.00 0.00 66.70 67.62 1xn1 h VAL 96 Cb 1.55 0.00 -0.05 0.00 -1.52 0.00 0.00 31.29 31.27 1xn1 h VAL 96 CO -0.32 0.00 0.61 0.40 0.02 0.00 0.00 177.57 178.29 1xn1 h ILE 97 N -0.95 0.61 -0.02 4.57 2.04 -0.30 0.37 117.51 123.83 1xn1 h ILE 97 Ca -0.02 -0.06 -0.11 0.00 1.00 0.00 0.00 64.86 65.66 1xn1 h ILE 97 Cb 0.15 0.42 0.01 0.00 -0.74 0.00 0.00 36.82 36.66 1xn1 h ILE 97 CO 0.03 0.03 -0.43 0.78 0.00 0.00 0.00 178.15 178.56 1xn1 h ASN 98 N 0.18 0.42 -0.22 1.72 -0.26 -0.60 -3.08 115.58 113.74 1xn1 h ASN 98 Ca 0.44 -0.73 0.06 0.00 -0.56 0.00 0.00 56.30 55.51 1xn1 h ASN 98 Cb 1.45 -0.13 -0.07 0.00 -1.06 0.00 0.00 38.32 38.51 1xn1 h ASN 98 CO -0.09 1.09 -0.30 1.23 -1.06 0.00 0.00 177.43 178.31 1xn1 h GLY 99 N -0.21 -0.32 0.82 2.83 0.00 0.21 0.24 103.07 106.64 1xn1 h GLY 99 Ca -0.05 0.37 0.01 0.00 0.00 0.00 0.00 47.33 47.66 1xn1 h GLY 99 CO 0.09 -0.21 -0.12 -0.33 0.00 0.00 0.00 176.54 175.96 1xn1 h MET 100 N -0.32 -0.25 -0.88 4.80 2.86 -1.12 0.30 114.93 120.31 1xn1 h MET 100 Ca 0.12 0.02 0.23 0.00 -2.06 0.00 0.00 59.70 58.01 1xn1 h MET 100 Cb 0.52 0.06 -0.13 0.00 0.06 0.00 0.00 31.60 32.10 1xn1 h MET 100 CO -0.40 -0.16 0.31 1.98 1.06 0.00 0.00 176.91 179.69 1xn1 h MET 101 N -0.26 0.27 0.28 1.72 -1.53 -1.28 0.74 114.93 114.87 1xn1 h MET 101 Ca 0.01 -0.02 -0.01 0.00 -3.44 0.00 0.00 59.70 56.24 1xn1 h MET 101 Cb 0.26 -0.06 0.00 0.00 -0.55 0.00 0.00 31.60 31.25 1xn1 h MET 101 CO -0.05 0.18 -0.14 0.37 0.14 0.00 0.00 176.91 177.41 1xn1 h GLN 102 N 0.28 -0.37 -0.61 0.39 4.15 0.62 -2.77 115.11 116.82 1xn1 h GLN 102 Ca 0.56 0.02 0.17 0.00 0.77 0.00 0.00 58.65 60.18 1xn1 h GLN 102 Cb 1.12 0.08 -0.03 0.00 0.21 0.00 0.00 27.48 28.86 1xn1 h GLN 102 CO -0.60 -0.03 0.43 0.28 -1.93 0.00 0.00 178.83 176.98 1xn1 h VAL 103 N -0.78 0.71 0.00 2.39 2.07 0.58 0.61 116.25 121.82 1xn1 h VAL 103 Ca -0.04 -0.01 -0.17 0.00 0.82 0.00 0.00 66.70 67.30 1xn1 h VAL 103 Cb 0.51 0.68 -0.02 0.00 -1.52 0.00 0.00 31.29 30.93 1xn1 h VAL 103 CO 0.06 0.00 -0.82 0.06 0.02 0.00 0.00 177.57 176.90 1xn1 h GLN 104 N 0.02 0.00 0.00 1.57 3.07 -0.85 -1.16 115.11 117.76 1xn1 h GLN 104 Ca 0.29 0.00 -0.16 0.00 0.09 0.00 0.00 58.65 58.86 1xn1 h GLN 104 Cb 1.12 0.00 -0.02 0.00 0.08 0.00 0.00 27.48 28.66 1xn1 h GLN 104 CO -0.01 0.82 -0.78 -0.07 0.09 0.00 0.00 178.83 178.88 1xn1 h LEU 105 N 0.00 0.00 0.33 0.06 3.38 -0.65 0.31 115.31 118.75 1xn1 h LEU 105 Ca -0.01 0.00 -0.02 0.00 0.09 0.00 0.00 57.88 57.95 1xn1 h LEU 105 Cb 1.59 0.00 0.00 0.00 0.09 0.00 0.00 40.66 42.35 1xn1 h LEU 105 CO 0.11 0.78 -0.16 -0.33 0.09 0.00 0.00 178.44 178.93 1xn1 h GLU 106 N 0.00 -0.43 0.00 1.13 5.08 -1.09 -3.31 114.58 115.96 1xn1 h GLU 106 Ca -0.01 0.03 0.00 0.00 -1.00 0.00 0.00 59.36 58.38 1xn1 h GLU 106 Cb 1.45 0.10 0.00 0.00 0.50 0.00 0.00 28.75 30.80 1xn1 h GLU 106 CO 0.10 -0.13 -0.01 0.25 -1.00 0.00 0.00 179.01 178.22 1xn1 n THR 107 N -5.09 0.53 -3.83 1.13 -2.24 -0.45 -4.92 114.28 99.42 1xn1 n THR 107 Ca -0.08 -0.26 -0.28 0.00 -2.27 0.00 0.00 64.05 61.16 1xn1 n THR 107 Cb 0.25 -0.57 0.04 0.00 -2.10 0.00 0.00 70.33 67.95 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 -2.18 -6.06 -4.00 -0.78 1.02 0.11 -4.96 120.64 103.79 1xn1 n GLU 108 Ca 0.06 0.65 -0.29 0.00 -0.02 0.00 0.00 57.16 57.56 1xn1 n GLU 108 Cb 0.42 -5.57 -0.17 0.00 -0.02 0.00 0.00 31.44 26.11 1xn1 n GLU 108 CO 0.00 0.00 0.00 0.08 1.18 0.00 0.00 177.13 178.39 1xn1 s VAL 109 N -3.33 1.47 0.33 2.62 1.01 -1.15 -5.06 120.40 116.29 1xn1 s VAL 109 Ca 0.61 -0.57 -0.28 0.00 0.00 0.00 0.00 61.98 61.74 1xn1 s VAL 109 Cb -0.30 -1.40 -0.13 0.00 0.00 0.00 0.00 36.38 34.56 1xn1 s VAL 109 CO 0.81 0.44 1.18 -2.65 0.00 0.00 0.00 175.10 174.87 1xn1 n PRO 110 N 4.80 1.82 -3.73 2.72 -0.02 -1.26 -4.54 135.00 134.80 1xn1 n PRO 110 Ca -0.16 0.64 -0.28 0.00 -2.02 0.00 0.00 63.50 61.68 1xn1 n PRO 110 Cb 0.50 -2.15 -0.16 0.00 -0.02 0.00 0.00 33.50 31.67 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 -1.09 0.51 0.21 -1.45 1.01 -1.25 -0.07 120.40 118.27 1xn1 s VAL 111 Ca 0.57 -0.54 -0.07 0.00 0.00 0.00 0.00 61.98 61.93 1xn1 s VAL 111 Cb -0.61 -1.02 -0.06 0.00 0.00 0.00 0.00 36.38 34.69 1xn1 s VAL 111 CO 0.61 -0.21 0.50 -0.76 0.00 0.00 0.00 175.10 175.24 1xn1 s LEU 112 N 1.87 4.18 -0.24 3.92 1.02 0.23 -4.86 118.68 124.79 1xn1 s LEU 112 Ca -0.01 0.79 -0.07 0.00 0.02 0.00 0.00 54.13 54.85 1xn1 s LEU 112 Cb -0.17 -3.55 -0.03 0.00 0.02 0.00 0.00 46.19 42.46 1xn1 s LEU 112 CO -0.08 -0.06 0.07 -0.55 0.02 0.00 0.00 176.35 175.76 1xn1 s SER 113 N -2.52 5.26 -0.15 2.29 0.15 -1.26 -1.11 113.70 116.35 1xn1 s SER 113 Ca 0.45 -0.15 0.17 0.00 0.70 0.00 0.00 55.95 57.12 1xn1 s SER 113 Cb -0.11 -1.94 0.44 0.00 -1.71 0.00 0.00 66.02 62.70 1xn1 s SER 113 CO 0.24 0.00 1.19 0.52 1.20 0.00 0.00 173.24 176.39 1xn1 n VAL 114 N 4.66 1.40 -3.28 4.45 0.31 0.16 -4.90 118.33 121.13 1xn1 n VAL 114 Ca -0.16 -2.56 -0.46 0.00 -0.01 0.00 0.00 64.34 61.14 1xn1 n VAL 114 Cb 0.52 0.23 -0.02 0.00 -0.91 0.00 0.00 33.84 33.65 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 -2.34 5.56 -0.07 2.52 1.01 -1.21 -1.11 120.40 124.76 1xn1 s VAL 115 Ca 0.37 -2.49 -0.07 0.00 0.00 0.00 0.00 61.98 59.79 1xn1 s VAL 115 Cb 0.38 -4.52 -0.04 0.00 0.00 0.00 0.00 36.38 32.19 1xn1 s VAL 115 CO -0.09 -1.10 0.20 -0.76 0.00 0.00 0.00 175.10 173.35 1xn1 s LEU 116 N 0.29 4.39 -0.33 3.92 2.01 -0.58 -4.89 118.68 123.49 1xn1 s LEU 116 Ca 0.21 0.52 0.03 0.00 0.01 0.00 0.00 54.13 54.91 1xn1 s LEU 116 Cb -0.09 -2.32 0.10 0.00 0.01 0.00 0.00 46.19 43.88 1xn1 s LEU 116 CO -0.09 0.35 0.06 -0.89 1.01 0.00 0.00 176.35 176.79 1xn1 s THR 117 N -1.13 1.98 0.49 5.49 2.01 -1.26 -0.63 115.64 122.60 1xn1 s THR 117 Ca 0.20 -2.14 -0.23 0.00 0.31 0.00 0.00 61.69 59.83 1xn1 s THR 117 Cb -0.13 -2.47 -0.06 0.00 0.01 0.00 0.00 72.50 69.85 1xn1 s THR 117 CO 0.10 -0.61 1.26 -2.16 -0.69 0.00 0.00 174.62 172.52 1xn1 s PRO 118 N 1.05 3.51 0.15 4.92 0.04 -1.26 -4.92 135.00 138.49 1xn1 s PRO 118 Ca 0.11 2.01 -0.17 0.00 0.04 0.00 0.00 61.00 62.99 1xn1 s PRO 118 Cb -0.19 -2.37 0.04 0.00 0.04 0.00 0.00 34.50 32.02 1xn1 s PRO 118 CO -0.12 -0.83 1.76 0.45 0.04 0.00 0.00 177.00 178.30 1xn1 h HIS 119 N 1.85 0.23 -3.75 0.56 3.86 -1.99 -3.43 115.15 112.49 1xn1 h HIS 119 Ca -0.50 0.02 -0.32 0.00 -1.16 0.00 0.00 60.37 58.41 1xn1 h HIS 119 Cb 1.27 -0.05 -0.30 0.00 1.06 0.00 0.00 27.41 29.39 1xn1 h HIS 119 CO 0.50 0.11 -0.75 -1.01 0.86 0.00 0.00 177.93 177.64 1xn1 s HIS 120 N -6.16 0.36 -0.32 2.45 3.76 -1.26 -5.01 115.29 109.11 1xn1 s HIS 120 Ca -0.13 -0.06 0.02 0.00 -0.15 0.00 0.00 55.06 54.74 1xn1 s HIS 120 Cb 0.11 -0.29 0.19 0.00 1.11 0.00 0.00 32.58 33.71 1xn1 s HIS 120 CO 0.71 -0.05 0.73 0.12 -0.85 0.00 0.00 174.74 175.40 1xn1 s PHE 121 N 0.23 -1.45 -0.23 1.40 5.36 -1.26 -5.08 117.98 116.94 1xn1 s PHE 121 Ca -0.02 0.70 -0.05 0.00 -0.96 0.00 0.00 56.93 56.60 1xn1 s PHE 121 Cb -0.05 0.25 -0.01 0.00 -0.34 0.00 0.00 43.02 42.87 1xn1 s PHE 121 CO -0.00 -0.88 -0.00 -1.01 -1.46 0.00 0.00 175.22 171.87 1xn1 s HIS 121 N 2.62 3.01 -0.08 10.12 3.76 -1.26 -4.77 115.29 128.70 1xn1 s HIS 121 Ca 0.15 -0.81 -0.03 0.00 -0.15 0.00 0.00 55.06 54.22 1xn1 s HIS 121 Cb -0.06 -2.15 -0.03 0.00 1.11 0.00 0.00 32.58 31.44 1xn1 s HIS 121 CO -0.21 -0.50 0.95 0.39 -0.85 0.00 0.00 174.74 174.51 1xn1 n GLU 121 N 4.84 0.01 -4.72 1.40 -0.58 -1.26 -4.70 120.64 115.62 1xn1 n GLU 121 Ca -0.17 -0.16 -0.32 0.00 -0.42 0.00 0.00 57.16 56.09 1xn1 n GLU 121 Cb 0.51 -1.27 -0.08 0.00 -0.57 0.00 0.00 31.44 30.03 1xn1 n GLU 121 CO 0.00 0.00 0.00 -1.54 -0.48 0.00 0.00 177.13 175.11 1xn1 s SER 121 N 1.81 4.00 0.04 1.62 1.04 -1.26 -5.03 113.70 115.92 1xn1 s SER 121 Ca 0.08 -1.60 -0.17 0.00 0.48 0.00 0.00 55.95 54.74 1xn1 s SER 121 Cb 0.00 0.35 -0.24 0.00 0.10 0.00 0.00 66.02 66.23 1xn1 s SER 121 CO 0.03 -0.78 1.13 0.07 0.98 0.00 0.00 173.24 174.66 1xn1 h LYS 122 N 1.45 0.55 0.01 4.02 -0.00 -1.99 -2.73 116.57 117.88 1xn1 h LYS 122 Ca -0.44 -0.61 0.02 0.00 -0.00 0.00 0.00 60.65 59.62 1xn1 h LYS 122 Cb 1.30 0.18 -0.02 0.00 -0.00 0.00 0.00 32.23 33.69 1xn1 h LYS 122 CO 0.75 1.23 -0.10 0.93 -0.00 0.00 0.00 179.45 182.25 1xn1 h GLU 123 N 0.12 -0.17 0.88 0.07 3.07 -1.97 0.28 114.58 116.86 1xn1 h GLU 123 Ca -0.11 0.01 -0.04 0.00 -0.50 0.00 0.00 59.36 58.72 1xn1 h GLU 123 Cb 1.54 0.04 0.01 0.00 -0.84 0.00 0.00 28.75 29.50 1xn1 h GLU 123 CO 0.17 -0.12 -0.42 0.45 -1.40 0.00 0.00 179.01 177.69 1xn1 h HIS 124 N -0.18 -1.10 -0.80 4.33 3.86 -1.84 0.54 115.15 119.97 1xn1 h HIS 124 Ca 0.03 -0.03 0.19 0.00 -1.16 0.00 0.00 60.37 59.40 1xn1 h HIS 124 Cb 0.22 0.36 -0.12 0.00 1.06 0.00 0.00 27.41 28.93 1xn1 h HIS 124 CO -0.16 -0.68 0.21 1.25 0.86 0.00 0.00 177.93 179.41 1xn1 h HIS 125 N -1.22 0.32 0.12 2.45 6.17 -1.43 -0.41 115.15 121.14 1xn1 h HIS 125 Ca -0.12 0.05 -0.01 0.00 0.71 0.00 0.00 60.37 61.00 1xn1 h HIS 125 Cb 0.91 -0.01 0.00 0.00 2.52 0.00 0.00 27.41 30.82 1xn1 h HIS 125 CO 0.02 -0.12 -0.06 -0.44 0.71 0.00 0.00 177.93 178.04 1xn1 h ASP 126 N 0.26 -0.14 0.12 3.26 5.19 -0.27 -0.42 116.42 124.43 1xn1 h ASP 126 Ca 0.47 -0.08 0.01 0.00 -0.62 0.00 0.00 57.03 56.82 1xn1 h ASP 126 Cb 0.85 0.04 -0.05 0.00 0.18 0.00 0.00 39.33 40.35 1xn1 h ASP 126 CO -0.56 -0.01 -0.52 0.15 -3.12 0.00 0.00 179.24 175.17 1xn1 h PHE 127 N -0.25 -1.51 -0.14 4.55 3.57 0.70 -2.62 116.94 121.23 1xn1 h PHE 127 Ca -0.02 0.04 -0.03 0.00 3.53 0.00 0.00 57.97 61.49 1xn1 h PHE 127 Cb 0.20 0.64 -0.01 0.00 2.79 0.00 0.00 35.95 39.58 1xn1 h PHE 127 CO -0.04 -0.59 -0.04 0.74 -2.23 0.00 0.00 178.31 176.15 1xn1 h PHE 128 N -0.74 0.21 -0.94 0.41 -1.00 -1.26 -0.35 116.94 113.26 1xn1 h PHE 128 Ca -0.01 -0.01 0.08 0.00 2.81 0.00 0.00 57.97 60.84 1xn1 h PHE 128 Cb 0.75 -0.06 -0.07 0.00 3.61 0.00 0.00 35.95 40.18 1xn1 h PHE 128 CO -0.45 0.26 0.61 1.25 -1.61 0.00 0.00 178.31 178.37 1xn1 h HIS 129 N 0.21 1.08 0.24 -0.55 2.76 -0.72 -0.34 115.15 117.83 1xn1 h HIS 129 Ca 0.05 0.03 -0.01 0.00 -2.20 0.00 0.00 60.37 58.23 1xn1 h HIS 129 Cb 0.22 -0.35 0.00 0.00 1.55 0.00 0.00 27.41 28.83 1xn1 h HIS 129 CO 0.00 0.53 -0.12 0.00 -1.30 0.00 0.00 177.93 177.04 1xn1 h ALA 130 N 1.51 -0.33 -1.00 5.26 0.00 -0.88 -3.34 119.26 120.49 1xn1 h ALA 130 Ca 0.42 -0.18 0.16 0.00 0.00 0.00 0.00 54.91 55.31 1xn1 h ALA 130 Cb 0.28 0.13 -0.09 0.00 0.00 0.00 0.00 17.79 18.10 1xn1 h ALA 130 CO -0.17 -0.36 0.62 1.25 0.00 0.00 0.00 179.25 180.58 1xn1 h HIS 131 N -0.96 1.08 -0.04 0.00 6.17 -0.84 -0.33 115.15 120.22 1xn1 h HIS 131 Ca -0.03 0.03 0.01 0.00 0.71 0.00 0.00 60.37 61.09 1xn1 h HIS 131 Cb 0.47 -0.33 -0.00 0.00 2.52 0.00 0.00 27.41 30.07 1xn1 h HIS 131 CO 0.05 0.33 0.10 0.74 0.71 0.00 0.00 177.93 179.86 1xn1 h PHE 132 N 0.85 0.00 0.01 5.26 -1.00 -1.18 0.74 116.94 121.62 1xn1 h PHE 132 Ca 0.54 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 61.32 1xn1 h PHE 132 Cb 0.73 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.29 1xn1 h PHE 132 CO -0.00 0.00 -0.00 0.87 -1.61 0.00 0.00 178.31 177.56 1xn1 h LYS 133 N 0.00 -0.01 -0.79 1.51 6.56 -1.20 0.48 116.57 123.12 1xn1 h LYS 133 Ca 0.02 0.00 0.17 0.00 -1.06 0.00 0.00 60.65 59.78 1xn1 h LYS 133 Cb 0.22 0.00 -0.05 0.00 -0.57 0.00 0.00 32.23 31.83 1xn1 h LYS 133 CO -0.00 0.60 0.53 0.28 -2.06 0.00 0.00 179.45 178.80 1xn1 h VAL 134 N -0.63 0.74 -0.06 0.50 2.07 -0.97 -0.93 116.25 116.97 1xn1 h VAL 134 Ca -0.00 -0.13 -0.13 0.00 0.82 0.00 0.00 66.70 67.26 1xn1 h VAL 134 Cb 0.62 0.35 0.01 0.00 -1.52 0.00 0.00 31.29 30.74 1xn1 h VAL 134 CO 0.00 0.07 -0.48 0.11 0.02 0.00 0.00 177.57 177.29 1xn1 h LYS 135 N 0.37 0.43 -0.96 1.57 1.79 -0.71 -2.84 116.57 116.21 1xn1 h LYS 135 Ca 0.40 -0.38 0.12 0.00 -2.18 0.00 0.00 60.65 58.60 1xn1 h LYS 135 Cb 1.00 0.09 -0.08 0.00 -1.58 0.00 0.00 32.23 31.66 1xn1 h LYS 135 CO -0.12 1.03 0.61 0.78 -1.08 0.00 0.00 179.45 180.67 1xn1 h GLY 136 N -0.03 1.50 0.98 3.86 0.00 0.41 0.32 103.07 110.11 1xn1 h GLY 136 Ca -0.04 -0.39 -0.03 0.00 0.00 0.00 0.00 47.33 46.87 1xn1 h GLY 136 CO 0.10 0.15 -0.31 -2.08 0.00 0.00 0.00 176.54 174.40 1xn1 h VAL 137 N 0.92 0.36 -0.59 4.60 2.07 -1.30 -0.54 116.25 121.77 1xn1 h VAL 137 Ca 0.48 0.00 0.09 0.00 0.82 0.00 0.00 66.70 68.09 1xn1 h VAL 137 Cb 0.53 0.36 -0.04 0.00 -1.52 0.00 0.00 31.29 30.62 1xn1 h VAL 137 CO -0.24 0.00 0.39 -0.33 0.02 0.00 0.00 177.57 177.41 1xn1 h GLU 138 N -0.86 0.41 -0.50 1.57 5.08 -0.98 0.16 114.58 119.46 1xn1 h GLU 138 Ca -0.08 -0.02 -0.06 0.00 -1.00 0.00 0.00 59.36 58.19 1xn1 h GLU 138 Cb 0.67 -0.09 -0.02 0.00 0.50 0.00 0.00 28.75 29.80 1xn1 h GLU 138 CO 0.13 0.27 0.06 0.00 -1.00 0.00 0.00 179.01 178.47 1xn1 h ALA 139 N 1.70 0.67 -0.07 3.43 0.00 0.10 -0.74 119.26 124.35 1xn1 h ALA 139 Ca 0.27 -0.25 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 1xn1 h ALA 139 Cb 0.50 -0.19 -0.00 0.00 0.00 0.00 0.00 17.79 18.10 1xn1 h ALA 139 CO -0.07 0.42 0.02 0.00 0.00 0.00 0.00 179.25 179.62 1xn1 h ALA 140 N 0.96 0.10 -0.81 0.00 0.00 0.57 0.07 119.26 120.15 1xn1 h ALA 140 Ca 0.15 -0.13 0.06 0.00 0.00 0.00 0.00 54.91 54.99 1xn1 h ALA 140 Cb 0.43 -0.03 -0.05 0.00 0.00 0.00 0.00 17.79 18.14 1xn1 h ALA 140 CO 0.01 -0.27 0.53 0.45 0.00 0.00 0.00 179.25 179.97 1xn1 h HIS 141 N -0.10 0.90 0.00 0.00 -0.00 -0.95 -1.09 115.15 113.92 1xn1 h HIS 141 Ca 0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 60.37 60.42 1xn1 h HIS 141 Cb 0.25 -0.30 0.00 0.00 -0.00 0.00 0.00 27.41 27.36 1xn1 h HIS 141 CO 0.01 0.47 -0.00 0.00 -0.00 0.00 0.00 177.93 178.41 1xn1 h ALA 142 N 1.56 -0.00 -0.36 2.45 0.00 -0.92 -1.17 119.26 120.82 1xn1 h ALA 142 Ca 0.35 -0.29 0.07 0.00 0.00 0.00 0.00 54.91 55.04 1xn1 h ALA 142 Cb 0.22 0.00 -0.09 0.00 0.00 0.00 0.00 17.79 17.92 1xn1 h ALA 142 CO -0.12 -0.21 -0.35 0.00 0.00 0.00 0.00 179.25 178.57 1xn1 h ALA 143 N 0.42 -0.27 0.47 0.00 0.00 -0.57 0.51 119.26 119.82 1xn1 h ALA 143 Ca -0.00 0.08 -0.01 0.00 0.00 0.00 0.00 54.91 54.98 1xn1 h ALA 143 Cb 0.58 0.74 -0.01 0.00 0.00 0.00 0.00 17.79 19.09 1xn1 h ALA 143 CO 0.00 -0.77 -0.34 -0.07 0.00 0.00 0.00 179.25 178.07 1xn1 h LEU 144 N -0.30 -0.87 -0.58 0.00 3.38 -1.26 0.28 115.31 115.96 1xn1 h LEU 144 Ca 0.15 0.06 0.11 0.00 0.09 0.00 0.00 57.88 58.29 1xn1 h LEU 144 Cb 0.55 0.27 -0.09 0.00 0.09 0.00 0.00 40.66 41.49 1xn1 h LEU 144 CO -0.52 -0.51 0.09 -0.61 0.09 0.00 0.00 178.44 176.98 1xn1 h GLN 145 N -0.79 0.20 0.06 1.13 4.15 -0.26 0.27 115.11 119.87 1xn1 h GLN 145 Ca -0.05 -0.01 -0.28 0.00 0.77 0.00 0.00 58.65 59.08 1xn1 h GLN 145 Cb 0.67 -0.05 0.02 0.00 0.21 0.00 0.00 27.48 28.33 1xn1 h GLN 145 CO 0.02 0.13 -1.13 0.97 -1.93 0.00 0.00 178.83 176.89 1xn1 h ILE 146 N 0.21 1.30 -0.89 2.39 6.09 0.13 0.93 117.51 127.68 1xn1 h ILE 146 Ca 0.30 -2.40 0.02 0.00 -1.37 0.00 0.00 64.86 61.41 1xn1 h ILE 146 Cb 0.46 2.55 -0.05 0.00 0.47 0.00 0.00 36.82 40.25 1xn1 h ILE 146 CO -0.42 0.73 0.59 0.58 -3.07 0.00 0.00 178.15 176.56 1xn1 h VAL 147 N 0.31 1.19 0.29 2.19 2.07 0.03 0.10 116.25 122.44 1xn1 h VAL 147 Ca -0.15 -0.40 -0.01 0.00 0.82 0.00 0.00 66.70 66.95 1xn1 h VAL 147 Cb 1.80 -0.08 0.00 0.00 -1.52 0.00 0.00 31.29 31.49 1xn1 h VAL 147 CO 0.22 0.21 -0.14 -1.28 0.02 0.00 0.00 177.57 176.60 1xn1 h SER 148 N 1.17 -0.33 -0.98 0.57 0.87 -0.42 -2.88 113.55 111.54 1xn1 h SER 148 Ca 0.34 0.01 0.33 0.00 -1.23 0.00 0.00 61.79 61.24 1xn1 h SER 148 Cb -0.07 0.09 -0.16 0.00 -0.44 0.00 0.00 62.40 61.82 1xn1 h SER 148 CO -0.09 -0.19 0.46 -0.08 -0.53 0.00 0.00 176.83 176.41 1xn1 h GLU 149 N -0.49 0.20 -0.36 2.24 4.57 -0.53 0.34 114.58 120.55 1xn1 h GLU 149 Ca -0.04 -0.01 -0.03 0.00 -1.18 0.00 0.00 59.36 58.10 1xn1 h GLU 149 Cb 0.30 -0.04 -0.01 0.00 -0.16 0.00 0.00 28.75 28.83 1xn1 h GLU 149 CO 0.07 0.13 0.11 0.00 -1.18 0.00 0.00 179.01 178.13 1xn1 h ARG 150 N 0.20 0.56 0.00 1.92 3.08 -0.82 -2.29 114.38 117.03 1xn1 h ARG 150 Ca 0.72 -0.12 -0.09 0.00 0.07 0.00 0.00 59.98 60.56 1xn1 h ARG 150 Cb 1.68 -0.08 -0.01 0.00 0.08 0.00 0.00 29.97 31.64 1xn1 h ARG 150 CO -0.68 0.58 -0.43 0.66 -1.07 0.00 0.00 179.97 179.03 1xn1 h SER 151 N 0.42 0.00 -0.00 7.04 4.64 -0.42 -1.78 113.55 123.45 1xn1 h SER 151 Ca 0.11 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.43 1xn1 h SER 151 Cb 0.26 0.00 -0.00 0.00 -0.31 0.00 0.00 62.40 62.35 1xn1 h SER 151 CO -0.00 0.43 0.01 -0.09 -0.87 0.00 0.00 176.83 176.31 1xn1 h ARG 152 N 0.00 0.00 0.00 4.77 2.43 0.08 -3.34 114.38 118.32 1xn1 h ARG 152 Ca -0.00 0.00 0.00 0.00 -0.81 0.00 0.00 59.98 59.17 1xn1 h ARG 152 Cb 0.86 0.00 0.00 0.00 -0.42 0.00 0.00 29.97 30.41 1xn1 h ARG 152 CO 0.06 0.00 0.00 -0.89 -1.51 0.00 0.00 179.97 177.63 1xn1 n ILE 153 N -3.12 0.00 0.00 1.20 5.41 -0.68 -5.07 119.36 117.10 1xn1 n ILE 153 Ca -0.03 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.72 1xn1 n ILE 153 Cb 0.08 -0.02 0.00 0.00 -0.71 0.00 0.00 39.64 38.99 1xn1 n ILE 153 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 176.55 176.55