#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 3.91 0.29 8.00 1.04 -1.26 -4.55 113.70 121.12 1xn1 s SER 12 Ca 0.00 -0.23 -0.18 0.00 0.48 0.00 0.00 55.95 56.02 1xn1 s SER 12 Cb 0.00 -0.81 0.02 0.00 0.10 0.00 0.00 66.02 65.33 1xn1 s SER 12 CO 0.00 0.34 0.67 0.72 0.98 0.00 0.00 173.24 175.94 1xn1 s PHE 13 N -0.69 0.04 0.00 5.02 -0.12 -1.22 -4.98 117.98 116.04 1xn1 s PHE 13 Ca 0.11 -0.50 0.04 0.00 -0.05 0.00 0.00 56.93 56.53 1xn1 s PHE 13 Cb -0.11 0.58 -0.03 0.00 -0.63 0.00 0.00 43.02 42.83 1xn1 s PHE 13 CO 0.00 -1.23 -0.11 0.15 -0.05 0.00 0.00 175.22 173.98 1xn1 s LYS 14 N -3.65 2.42 -0.13 1.99 1.02 -1.26 -1.81 119.74 118.31 1xn1 s LYS 14 Ca 0.15 -0.79 0.03 0.00 0.02 0.00 0.00 55.97 55.38 1xn1 s LYS 14 Cb -0.04 -2.40 0.01 0.00 -0.52 0.00 0.00 37.83 34.87 1xn1 s LYS 14 CO 0.09 0.59 -0.21 0.42 -0.92 0.00 0.00 175.35 175.31 1xn1 s ILE 15 N -0.94 2.15 -0.28 2.17 1.01 0.10 -0.38 121.20 125.04 1xn1 s ILE 15 Ca 0.15 -0.96 -0.17 0.00 0.00 0.00 0.00 60.65 59.68 1xn1 s ILE 15 Cb -0.11 -1.86 -0.03 0.00 0.01 0.00 0.00 42.46 40.48 1xn1 s ILE 15 CO 0.06 0.55 0.46 0.00 0.00 0.00 0.00 174.94 176.01 1xn1 s ALA 16 N 0.70 3.56 -0.38 9.38 0.00 -0.70 -0.32 121.76 134.00 1xn1 s ALA 16 Ca -0.10 -0.74 -0.10 0.00 0.00 0.00 0.00 51.96 51.02 1xn1 s ALA 16 Cb -0.16 -2.84 0.04 0.00 0.00 0.00 0.00 23.12 20.15 1xn1 s ALA 16 CO 0.01 -0.78 0.21 0.12 0.00 0.00 0.00 175.76 175.31 1xn1 s PHE 17 N 2.23 3.26 -0.35 0.00 5.36 0.33 0.12 117.98 128.94 1xn1 s PHE 17 Ca 0.19 -1.11 -0.13 0.00 -0.96 0.00 0.00 56.93 54.91 1xn1 s PHE 17 Cb -0.16 -2.51 -0.01 0.00 -0.34 0.00 0.00 43.02 40.00 1xn1 s PHE 17 CO 0.10 -0.70 0.26 0.42 -1.46 0.00 0.00 175.22 173.85 1xn1 s ILE 18 N 1.52 5.27 -0.02 3.12 1.01 0.25 -0.73 121.20 131.61 1xn1 s ILE 18 Ca 0.02 -0.24 0.08 0.00 0.00 0.00 0.00 60.65 60.51 1xn1 s ILE 18 Cb -0.20 -3.75 -0.02 0.00 0.01 0.00 0.00 42.46 38.50 1xn1 s ILE 18 CO 0.05 -0.05 -0.25 0.00 0.00 0.00 0.00 174.94 174.70 1xn1 s GLN 19 N 1.75 2.01 0.37 2.79 -2.07 -0.47 0.37 119.66 124.40 1xn1 s GLN 19 Ca 0.07 -0.88 -0.24 0.00 -1.82 0.00 0.00 55.36 52.49 1xn1 s GLN 19 Cb -0.17 -1.93 -0.10 0.00 -1.09 0.00 0.00 33.01 29.72 1xn1 s GLN 19 CO 0.11 0.52 0.98 0.00 -1.32 0.00 0.00 175.29 175.58 1xn1 s ALA 20 N -0.56 3.13 0.06 2.60 0.00 -0.44 -1.22 121.76 125.34 1xn1 s ALA 20 Ca 0.09 0.56 0.25 0.00 0.00 0.00 0.00 51.96 52.85 1xn1 s ALA 20 Cb -0.10 -3.21 0.87 0.00 0.00 0.00 0.00 23.12 20.69 1xn1 s ALA 20 CO -0.01 0.04 1.80 0.00 0.00 0.00 0.00 175.76 177.59 1xn1 h ARG 21 N 2.67 0.00 -7.02 0.00 2.47 0.14 -3.44 114.38 109.20 1xn1 h ARG 21 Ca -0.48 0.00 -0.54 0.00 -1.26 0.00 0.00 59.98 57.71 1xn1 h ARG 21 Cb 1.20 0.00 0.11 0.00 -1.65 0.00 0.00 29.97 29.63 1xn1 h ARG 21 CO 0.63 0.20 0.60 -1.58 0.56 0.00 0.00 179.97 180.38 1xn1 s TRP 22 N -3.56 2.48 -1.36 3.04 0.23 -1.22 -2.84 118.94 115.70 1xn1 s TRP 22 Ca 0.01 1.40 -0.08 0.00 -2.03 0.00 0.00 56.10 55.40 1xn1 s TRP 22 Cb 0.09 -3.72 0.00 0.00 0.03 0.00 0.00 33.47 29.88 1xn1 s TRP 22 CO 0.63 -2.54 0.44 0.72 0.96 0.00 0.00 176.95 177.17 1xn1 n HIS 23 N -0.70 -1.59 0.11 -1.98 8.25 -1.26 -4.63 115.22 113.42 1xn1 n HIS 23 Ca 0.08 0.59 -0.13 0.00 -0.26 0.00 0.00 57.72 58.01 1xn1 n HIS 23 Cb 0.45 -3.42 -0.06 0.00 1.12 0.00 0.00 29.99 28.08 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 0.92 -0.25 -1.35 -1.41 0.00 -1.81 -1.36 119.26 114.00 1xn1 h ALA 24 Ca -0.65 -0.03 0.39 0.00 0.00 0.00 0.00 54.91 54.62 1xn1 h ALA 24 Cb 1.38 0.18 -0.07 0.00 0.00 0.00 0.00 17.79 19.28 1xn1 h ALA 24 CO 0.60 -0.66 0.95 0.22 0.00 0.00 0.00 179.25 180.36 1xn1 h ASP 25 N -0.28 0.10 0.00 0.00 1.82 -1.89 0.67 116.42 116.83 1xn1 h ASP 25 Ca 0.00 0.03 0.00 0.00 -0.39 0.00 0.00 57.03 56.68 1xn1 h ASP 25 Cb 0.27 0.02 0.00 0.00 0.68 0.00 0.00 39.33 40.30 1xn1 h ASP 25 CO -0.04 -0.01 -0.34 0.40 -1.61 0.00 0.00 179.24 177.64 1xn1 h ILE 26 N 0.07 0.00 -0.80 2.25 2.04 -1.84 -3.34 117.51 115.88 1xn1 h ILE 26 Ca 0.68 -0.73 0.23 0.00 1.00 0.00 0.00 64.86 66.04 1xn1 h ILE 26 Cb 2.52 0.00 -0.03 0.00 -0.74 0.00 0.00 36.82 38.57 1xn1 h ILE 26 CO -0.10 0.00 0.57 0.58 0.00 0.00 0.00 178.15 179.20 1xn1 h VAL 27 N -0.73 0.60 -0.74 1.67 2.07 -0.87 0.35 116.25 118.61 1xn1 h VAL 27 Ca 0.00 -0.01 0.01 0.00 0.82 0.00 0.00 66.70 67.53 1xn1 h VAL 27 Cb 0.34 0.59 -0.04 0.00 -1.52 0.00 0.00 31.29 30.66 1xn1 h VAL 27 CO 0.00 0.00 0.49 0.44 0.02 0.00 0.00 177.57 178.52 1xn1 h ASP 28 N 0.02 0.83 -0.47 0.57 3.45 0.16 -2.34 116.42 118.63 1xn1 h ASP 28 Ca 0.38 -0.02 0.09 0.00 0.43 0.00 0.00 57.03 57.92 1xn1 h ASP 28 Cb 1.51 -0.20 -0.08 0.00 -0.56 0.00 0.00 39.33 39.99 1xn1 h ASP 28 CO -0.01 0.59 -0.06 -0.33 -1.57 0.00 0.00 179.24 177.86 1xn1 h GLU 29 N 0.98 0.05 -0.10 3.56 4.39 -0.41 0.74 114.58 123.78 1xn1 h GLU 29 Ca 0.28 -0.00 0.03 0.00 0.34 0.00 0.00 59.36 60.00 1xn1 h GLU 29 Cb -0.08 -0.01 -0.03 0.00 -0.10 0.00 0.00 28.75 28.53 1xn1 h GLU 29 CO -0.07 0.03 -0.06 0.00 -1.16 0.00 0.00 179.01 177.75 1xn1 h ALA 30 N 1.45 0.03 0.32 3.43 0.00 -1.44 -0.98 119.26 122.07 1xn1 h ALA 30 Ca 0.23 0.04 -0.00 0.00 0.00 0.00 0.00 54.91 55.18 1xn1 h ALA 30 Cb 0.35 0.13 -0.03 0.00 0.00 0.00 0.00 17.79 18.24 1xn1 h ALA 30 CO -0.44 -0.52 -0.51 -0.09 0.00 0.00 0.00 179.25 177.69 1xn1 h ARG 31 N -0.05 -0.85 -0.60 0.00 2.43 -0.72 0.36 114.38 114.94 1xn1 h ARG 31 Ca 0.06 0.06 0.12 0.00 -0.81 0.00 0.00 59.98 59.41 1xn1 h ARG 31 Cb 0.14 0.19 -0.11 0.00 -0.42 0.00 0.00 29.97 29.78 1xn1 h ARG 31 CO -0.14 -0.57 -0.10 0.87 -1.51 0.00 0.00 179.97 178.53 1xn1 h LYS 32 N -0.88 0.04 -0.16 0.20 1.57 -0.76 0.22 116.57 116.79 1xn1 h LYS 32 Ca -0.03 -0.00 0.02 0.00 -1.87 0.00 0.00 60.65 58.76 1xn1 h LYS 32 Cb 0.82 -0.01 -0.02 0.00 0.08 0.00 0.00 32.23 33.10 1xn1 h LYS 32 CO -0.17 0.02 0.05 0.77 -0.57 0.00 0.00 179.45 179.56 1xn1 h SER 33 N 0.04 0.06 0.01 0.86 0.02 -0.71 0.75 113.55 114.57 1xn1 h SER 33 Ca 0.30 0.02 0.01 0.00 -0.84 0.00 0.00 61.79 61.28 1xn1 h SER 33 Cb 0.47 0.01 -0.03 0.00 0.14 0.00 0.00 62.40 62.99 1xn1 h SER 33 CO -0.59 0.06 -0.31 0.15 -1.14 0.00 0.00 176.83 175.00 1xn1 h PHE 34 N 0.13 -0.91 -0.36 3.45 3.57 0.16 0.31 116.94 123.29 1xn1 h PHE 34 Ca 0.07 0.03 0.08 0.00 3.53 0.00 0.00 57.97 61.67 1xn1 h PHE 34 Cb 0.04 0.39 -0.09 0.00 2.79 0.00 0.00 35.95 39.09 1xn1 h PHE 34 CO -0.11 -0.33 -0.29 0.28 -2.23 0.00 0.00 178.31 175.62 1xn1 h VAL 35 N -0.40 0.28 -0.01 1.41 2.07 -0.41 -1.89 116.25 117.30 1xn1 h VAL 35 Ca 0.00 0.00 0.03 0.00 0.82 0.00 0.00 66.70 67.56 1xn1 h VAL 35 Cb 0.42 0.28 -0.05 0.00 -1.52 0.00 0.00 31.29 30.43 1xn1 h VAL 35 CO -0.20 0.00 -0.27 0.00 0.02 0.00 0.00 177.57 177.12 1xn1 h ALA 36 N 0.81 -0.36 -0.06 1.67 0.00 -0.60 0.35 119.26 121.07 1xn1 h ALA 36 Ca 0.17 -0.00 0.02 0.00 0.00 0.00 0.00 54.91 55.09 1xn1 h ALA 36 Cb 0.51 0.48 -0.04 0.00 0.00 0.00 0.00 17.79 18.74 1xn1 h ALA 36 CO -0.50 -0.77 -0.39 0.93 0.00 0.00 0.00 179.25 178.52 1xn1 h GLU 37 N -0.40 -0.43 -0.66 0.00 4.39 -0.51 0.17 114.58 117.12 1xn1 h GLU 37 Ca 0.07 0.03 0.11 0.00 0.34 0.00 0.00 59.36 59.91 1xn1 h GLU 37 Cb 0.50 0.10 -0.08 0.00 -0.10 0.00 0.00 28.75 29.16 1xn1 h GLU 37 CO -0.24 -0.29 0.25 -0.07 -1.16 0.00 0.00 179.01 177.50 1xn1 h LEU 38 N -0.45 0.23 -0.40 1.33 3.38 -1.17 0.21 115.31 118.45 1xn1 h LEU 38 Ca 0.02 0.09 0.06 0.00 0.09 0.00 0.00 57.88 58.13 1xn1 h LEU 38 Cb 0.50 0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.24 1xn1 h LEU 38 CO -0.29 0.12 -0.51 0.00 0.09 0.00 0.00 178.44 177.84 1xn1 h ALA 39 N 1.47 -0.66 -0.71 1.53 0.00 0.88 0.45 119.26 122.22 1xn1 h ALA 39 Ca 0.35 0.02 0.00 0.00 0.00 0.00 0.00 54.91 55.28 1xn1 h ALA 39 Cb 0.47 1.04 0.00 0.00 0.00 0.00 0.00 17.79 19.30 1xn1 h ALA 39 CO -0.35 -0.99 0.00 0.00 0.00 0.00 0.00 179.25 177.91 1xn1 n ALA 40 N -3.08 -0.21 0.08 0.00 0.00 0.47 0.28 120.51 118.04 1xn1 n ALA 40 Ca -0.03 0.00 0.04 0.00 0.00 0.00 0.00 53.44 53.45 1xn1 n ALA 40 Cb 0.35 0.20 0.19 0.00 0.00 0.00 0.00 19.45 20.18 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 -2.04 0.05 0.00 0.00 4.76 0.52 -2.81 118.16 118.64 1xn1 n LYS 41 Ca 0.00 0.45 0.00 0.00 -2.87 0.00 0.00 58.31 55.89 1xn1 n LYS 41 Cb 0.00 -1.85 0.00 0.00 -1.84 0.00 0.00 35.03 31.34 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 -1.69 0.00 -3.53 -0.18 -2.24 0.15 -5.04 114.28 101.75 1xn1 n THR 42 Ca -0.00 -0.05 -0.21 0.00 -2.27 0.00 0.00 64.05 61.52 1xn1 n THR 42 Cb 0.21 0.44 0.02 0.00 -2.10 0.00 0.00 70.33 68.90 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 0.66 -1.16 3.22 3.38 0.00 0.78 -2.19 105.19 109.88 1xn1 n GLY 43 Ca 0.00 0.51 0.00 0.00 0.00 0.00 0.00 46.02 46.53 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 -1.69 1.55 0.13 -0.02 0.00 -1.25 -4.88 105.19 99.01 1xn1 n GLY 44 Ca -0.13 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 45.77 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 -0.17 -3.48 1.61 0.87 -1.78 -3.42 113.55 107.19 1xn1 h SER 45 Ca 0.00 -0.38 -0.61 0.00 -1.23 0.00 0.00 61.79 59.58 1xn1 h SER 45 Cb 0.00 0.04 -0.11 0.00 -0.44 0.00 0.00 62.40 61.89 1xn1 h SER 45 CO 0.00 0.36 0.16 -0.69 -0.53 0.00 0.00 176.83 176.13 1xn1 s VAL 46 N -3.73 4.98 -0.22 2.23 1.01 -1.26 -3.39 120.40 120.02 1xn1 s VAL 46 Ca -0.14 1.13 -0.10 0.00 0.00 0.00 0.00 61.98 62.87 1xn1 s VAL 46 Cb 0.01 -3.93 -0.05 0.00 0.00 0.00 0.00 36.38 32.40 1xn1 s VAL 46 CO 0.53 0.03 0.15 -1.61 0.00 0.00 0.00 175.10 174.20 1xn1 s GLU 47 N 2.50 4.12 -0.36 2.72 2.02 -0.75 -4.80 118.70 124.15 1xn1 s GLU 47 Ca 0.26 -0.24 -0.10 0.00 0.02 0.00 0.00 54.97 54.91 1xn1 s GLU 47 Cb -0.15 -3.49 0.03 0.00 0.10 0.00 0.00 34.13 30.61 1xn1 s GLU 47 CO 0.08 0.16 0.18 0.08 0.02 0.00 0.00 175.26 175.78 1xn1 s VAL 48 N 0.77 4.40 -0.30 2.63 1.01 -1.26 0.01 120.40 127.65 1xn1 s VAL 48 Ca 0.08 -0.85 -0.21 0.00 0.00 0.00 0.00 61.98 61.00 1xn1 s VAL 48 Cb -0.12 -3.43 -0.01 0.00 0.00 0.00 0.00 36.38 32.82 1xn1 s VAL 48 CO 0.02 -0.18 0.65 -1.61 0.00 0.00 0.00 175.10 173.98 1xn1 s GLU 49 N 1.53 3.91 0.28 2.72 2.02 0.56 -4.92 118.70 124.80 1xn1 s GLU 49 Ca 0.02 0.34 -0.26 0.00 0.02 0.00 0.00 54.97 55.09 1xn1 s GLU 49 Cb -0.19 -3.73 -0.09 0.00 0.10 0.00 0.00 34.13 30.22 1xn1 s GLU 49 CO 0.06 -0.58 0.91 0.42 0.02 0.00 0.00 175.26 176.08 1xn1 s ILE 50 N 2.65 4.22 -0.09 -1.63 1.09 -1.26 -0.51 121.20 125.67 1xn1 s ILE 50 Ca 0.26 1.82 -0.03 0.00 -1.10 0.00 0.00 60.65 61.60 1xn1 s ILE 50 Cb -0.15 -4.08 0.05 0.00 -1.06 0.00 0.00 42.46 37.22 1xn1 s ILE 50 CO 0.12 0.26 0.12 -0.36 -0.10 0.00 0.00 174.94 174.97 1xn1 s PHE 51 N -1.47 -0.04 0.36 3.97 0.40 0.09 -4.90 117.98 116.39 1xn1 s PHE 51 Ca 0.46 0.29 -0.16 0.00 -0.60 0.00 0.00 56.93 56.92 1xn1 s PHE 51 Cb -0.20 -0.42 -0.09 0.00 0.51 0.00 0.00 43.02 42.81 1xn1 s PHE 51 CO 0.26 -0.31 0.81 -0.51 0.70 0.00 0.00 175.22 176.16 1xn1 s ASP 52 N 2.22 6.80 -0.10 1.36 1.01 -1.26 -1.37 116.67 125.33 1xn1 s ASP 52 Ca 0.04 1.40 -0.16 0.00 0.71 0.00 0.00 52.55 54.54 1xn1 s ASP 52 Cb -0.13 -2.42 0.04 0.00 1.01 0.00 0.00 42.92 41.41 1xn1 s ASP 52 CO -0.06 -0.28 0.39 0.54 0.21 0.00 0.00 175.17 175.98 1xn1 s VAL 53 N -2.09 0.02 0.00 -1.27 0.11 -0.35 -4.89 120.40 111.93 1xn1 s VAL 53 Ca 0.56 -0.17 0.00 0.00 -2.93 0.00 0.00 61.98 59.44 1xn1 s VAL 53 Cb -0.10 -0.61 0.00 0.00 -1.53 0.00 0.00 36.38 34.14 1xn1 s VAL 53 CO 0.17 -0.09 0.86 -2.65 -3.33 0.00 0.00 175.10 170.06 1xn1 n PRO 54 N 2.16 0.00 -4.34 1.54 -0.02 -1.26 -0.17 135.00 132.91 1xn1 n PRO 54 Ca -0.17 0.53 -0.29 0.00 -2.02 0.00 0.00 63.50 61.55 1xn1 n PRO 54 Cb 0.57 -1.36 -0.05 0.00 -0.02 0.00 0.00 33.50 32.64 1xn1 n PRO 54 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1xn1 n GLY 55 N -0.91 3.40 0.21 -1.23 0.00 -1.26 -0.87 105.19 104.54 1xn1 n GLY 55 Ca 0.00 -2.35 0.02 0.00 0.00 0.00 0.00 46.02 43.69 1xn1 n GLY 55 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xn1 h ALA 56 N 1.11 1.41 0.00 4.61 0.00 -1.94 -2.26 119.26 122.19 1xn1 h ALA 56 Ca -0.38 -0.28 -0.01 0.00 0.00 0.00 0.00 54.91 54.24 1xn1 h ALA 56 Cb 1.21 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.92 1xn1 h ALA 56 CO 0.63 0.42 -0.03 -0.92 0.00 0.00 0.00 179.25 179.35 1xn1 h TYR 57 N 0.12 0.00 -0.00 0.00 3.20 -1.95 -0.74 116.97 117.60 1xn1 h TYR 57 Ca 0.02 0.00 0.00 0.00 3.14 0.00 0.00 58.73 61.89 1xn1 h TYR 57 Cb 0.55 0.00 0.00 0.00 1.54 0.00 0.00 36.73 38.82 1xn1 h TYR 57 CO 0.01 0.03 -0.01 0.39 -1.64 0.00 0.00 178.16 176.94 1xn1 n GLU 58 N -4.45 0.32 0.17 1.82 4.71 -0.85 -4.18 120.64 118.18 1xn1 n GLU 58 Ca -0.03 -0.00 -0.09 0.00 -0.01 0.00 0.00 57.16 57.03 1xn1 n GLU 58 Cb 0.11 -1.50 -0.05 0.00 -1.01 0.00 0.00 31.44 29.00 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 0.01 0.14 0.00 -3.67 2.04 -1.20 -3.14 117.51 111.69 1xn1 h ILE 59 Ca 0.00 -0.67 0.00 0.00 1.00 0.00 0.00 64.86 65.19 1xn1 h ILE 59 Cb 0.35 0.23 0.00 0.00 -0.74 0.00 0.00 36.82 36.66 1xn1 h ILE 59 CO 0.00 0.03 0.00 -2.65 0.00 0.00 0.00 178.15 175.53 1xn1 n PRO 60 N -5.11 0.00 -0.23 2.37 -0.02 -1.26 0.20 135.00 130.94 1xn1 n PRO 60 Ca -0.07 0.74 0.04 0.00 -2.02 0.00 0.00 63.50 62.18 1xn1 n PRO 60 Cb 0.23 -1.12 0.15 0.00 -0.02 0.00 0.00 33.50 32.73 1xn1 n PRO 60 CO 0.00 0.00 0.00 1.25 1.98 0.00 0.00 175.50 178.73 1xn1 h LEU 61 N 0.00 -0.18 0.23 2.45 5.85 -1.82 0.45 115.31 122.29 1xn1 h LEU 61 Ca 0.00 0.16 0.01 0.00 0.84 0.00 0.00 57.88 58.89 1xn1 h LEU 61 Cb 0.00 0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.26 1xn1 h LEU 61 CO 0.00 -0.10 -0.32 -0.74 -0.34 0.00 0.00 178.44 176.94 1xn1 h HIS 62 N 0.17 -0.87 -0.60 1.25 2.76 -0.64 0.19 115.15 117.42 1xn1 h HIS 62 Ca 0.38 0.01 0.10 0.00 -2.20 0.00 0.00 60.37 58.66 1xn1 h HIS 62 Cb 0.65 0.35 -0.08 0.00 1.55 0.00 0.00 27.41 29.89 1xn1 h HIS 62 CO -0.34 -0.44 0.19 0.00 -1.30 0.00 0.00 177.93 176.04 1xn1 h ALA 63 N -0.03 0.75 -0.83 5.26 0.00 0.13 0.10 119.26 124.65 1xn1 h ALA 63 Ca 0.00 0.10 0.11 0.00 0.00 0.00 0.00 54.91 55.12 1xn1 h ALA 63 Cb 0.59 0.09 -0.08 0.00 0.00 0.00 0.00 17.79 18.40 1xn1 h ALA 63 CO -0.12 -0.23 0.47 -0.22 0.00 0.00 0.00 179.25 179.14 1xn1 h LYS 64 N 0.36 0.74 -0.16 0.00 3.11 0.88 0.55 116.57 122.04 1xn1 h LYS 64 Ca 0.30 -0.04 -0.05 0.00 -2.81 0.00 0.00 60.65 58.05 1xn1 h LYS 64 Cb 0.40 -0.17 -0.00 0.00 -1.00 0.00 0.00 32.23 31.46 1xn1 h LYS 64 CO -0.33 0.49 -0.11 1.15 -2.81 0.00 0.00 179.45 177.84 1xn1 h THR 65 N 0.76 1.33 -0.10 1.00 2.02 0.17 -2.49 112.91 115.60 1xn1 h THR 65 Ca 0.41 -1.21 -0.02 0.00 0.77 0.00 0.00 66.41 66.37 1xn1 h THR 65 Cb 0.43 1.78 -0.00 0.00 -1.74 0.00 0.00 68.15 68.62 1xn1 h THR 65 CO -0.27 0.36 -0.01 -0.07 0.37 0.00 0.00 175.52 175.90 1xn1 h LEU 66 N 0.00 0.18 -0.89 2.58 3.38 -0.67 -2.97 115.31 116.93 1xn1 h LEU 66 Ca 0.03 -0.32 0.22 0.00 0.09 0.00 0.00 57.88 57.90 1xn1 h LEU 66 Cb 0.61 -0.05 -0.13 0.00 0.09 0.00 0.00 40.66 41.19 1xn1 h LEU 66 CO 0.03 0.46 0.37 0.00 0.09 0.00 0.00 178.44 179.39 1xn1 h ALA 67 N 0.73 1.40 0.00 1.53 0.00 0.09 0.13 119.26 123.15 1xn1 h ALA 67 Ca 0.03 0.17 0.00 0.00 0.00 0.00 0.00 54.91 55.10 1xn1 h ALA 67 Cb 0.37 0.17 0.00 0.00 0.00 0.00 0.00 17.79 18.33 1xn1 h ALA 67 CO 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 179.25 178.90 1xn1 h ARG 68 N 0.38 0.00 0.00 0.00 3.08 -1.27 -2.16 114.38 114.40 1xn1 h ARG 68 Ca 0.55 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.60 1xn1 h ARG 68 Cb 1.05 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.10 1xn1 h ARG 68 CO -0.54 0.00 0.00 1.79 -1.07 0.00 0.00 179.97 180.15 1xn1 h THR 69 N 0.00 0.00 0.00 2.04 1.35 -0.75 -3.46 112.91 112.09 1xn1 h THR 69 Ca 0.00 -0.43 0.00 0.00 -0.55 0.00 0.00 66.41 65.43 1xn1 h THR 69 Cb 0.25 1.34 0.00 0.00 -1.73 0.00 0.00 68.15 68.01 1xn1 h THR 69 CO 0.00 0.00 0.00 0.61 -0.25 0.00 0.00 175.52 175.88 1xn1 n GLY 70 N 0.16 0.52 0.15 5.82 0.00 -0.81 -4.86 105.19 106.16 1xn1 n GLY 70 Ca 0.02 0.00 -0.04 0.00 0.00 0.00 0.00 46.02 46.00 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 1.41 0.14 -5.51 1.61 3.08 -1.82 -3.45 114.38 109.84 1xn1 h ARG 71 Ca 0.00 -0.10 -0.65 0.00 0.07 0.00 0.00 59.98 59.30 1xn1 h ARG 71 Cb 0.15 0.02 -0.18 0.00 0.08 0.00 0.00 29.97 30.03 1xn1 h ARG 71 CO 0.00 0.73 -0.63 0.71 -1.07 0.00 0.00 179.97 179.72 1xn1 s TYR 72 N -3.63 3.12 -0.53 3.04 1.51 -1.26 -4.37 117.35 115.22 1xn1 s TYR 72 Ca -0.03 -0.05 0.26 0.00 -1.01 0.00 0.00 57.07 56.24 1xn1 s TYR 72 Cb 0.12 -1.93 0.84 0.00 -0.11 0.00 0.00 41.96 40.88 1xn1 s TYR 72 CO 0.79 0.17 1.75 0.00 -1.11 0.00 0.00 175.55 177.15 1xn1 h ALA 73 N 6.20 1.00 -1.47 3.71 0.00 -1.03 -3.45 119.26 124.22 1xn1 h ALA 73 Ca -0.39 0.00 0.10 0.00 0.00 0.00 0.00 54.91 54.62 1xn1 h ALA 73 Cb 1.18 0.00 -0.26 0.00 0.00 0.00 0.00 17.79 18.72 1xn1 h ALA 73 CO 0.62 0.00 0.59 0.00 0.00 0.00 0.00 179.25 180.46 1xn1 s ALA 74 N -3.23 -2.00 0.11 0.00 0.00 -1.24 -4.25 121.76 111.14 1xn1 s ALA 74 Ca 0.07 1.73 0.08 0.00 0.00 0.00 0.00 51.96 53.85 1xn1 s ALA 74 Cb 0.10 -1.19 -0.04 0.00 0.00 0.00 0.00 23.12 21.99 1xn1 s ALA 74 CO 0.55 -0.25 -0.13 0.42 0.00 0.00 0.00 175.76 176.35 1xn1 s ILE 75 N -0.47 3.17 -0.12 0.00 1.01 0.86 -1.72 121.20 123.94 1xn1 s ILE 75 Ca 0.02 -1.35 -0.01 0.00 0.00 0.00 0.00 60.65 59.31 1xn1 s ILE 75 Cb -0.03 -2.47 0.04 0.00 0.01 0.00 0.00 42.46 40.01 1xn1 s ILE 75 CO -0.04 0.12 -0.01 -0.69 0.00 0.00 0.00 174.94 174.31 1xn1 s VAL 76 N -1.18 0.61 -0.23 2.92 1.01 0.12 0.48 120.40 124.12 1xn1 s VAL 76 Ca 0.20 -0.22 -0.15 0.00 0.00 0.00 0.00 61.98 61.81 1xn1 s VAL 76 Cb -0.11 -0.84 -0.04 0.00 0.00 0.00 0.00 36.38 35.39 1xn1 s VAL 76 CO 0.12 0.14 0.37 -0.83 0.00 0.00 0.00 175.10 174.90 1xn1 s GLY 77 N 1.86 1.98 -0.12 4.51 0.00 -0.63 0.85 107.32 115.78 1xn1 s GLY 77 Ca 0.03 -0.68 0.03 0.00 0.00 0.00 0.00 44.72 44.10 1xn1 s GLY 77 CO -0.07 0.86 -0.22 0.00 0.00 0.00 0.00 173.10 173.68 1xn1 s ALA 78 N 1.63 2.10 -0.15 3.20 0.00 0.16 -0.56 121.76 128.14 1xn1 s ALA 78 Ca 0.17 -0.97 -0.30 0.00 0.00 0.00 0.00 51.96 50.86 1xn1 s ALA 78 Cb -0.15 -0.88 0.12 0.00 0.00 0.00 0.00 23.12 22.21 1xn1 s ALA 78 CO 0.08 0.11 0.94 0.00 0.00 0.00 0.00 175.76 176.89 1xn1 s ALA 79 N 0.62 -1.90 -0.67 0.00 0.00 -0.63 -1.32 121.76 117.85 1xn1 s ALA 79 Ca -0.13 1.58 -0.06 0.00 0.00 0.00 0.00 51.96 53.35 1xn1 s ALA 79 Cb -0.17 -0.66 0.17 0.00 0.00 0.00 0.00 23.12 22.47 1xn1 s ALA 79 CO 0.03 -0.31 0.52 0.12 0.00 0.00 0.00 175.76 176.12 1xn1 s PHE 80 N -0.96 3.50 -0.40 0.00 5.99 -1.26 -1.71 117.98 123.15 1xn1 s PHE 80 Ca -0.03 -2.49 -0.22 0.00 0.00 0.00 0.00 56.93 54.20 1xn1 s PHE 80 Cb -0.01 -3.38 0.01 0.00 0.00 0.00 0.00 43.02 39.65 1xn1 s PHE 80 CO 0.02 -0.89 0.70 0.08 -0.00 0.00 0.00 175.22 175.14 1xn1 s VAL 81 N 0.06 4.79 0.49 3.12 1.01 -0.26 -4.87 120.40 124.74 1xn1 s VAL 81 Ca 0.17 0.50 0.02 0.00 0.00 0.00 0.00 61.98 62.67 1xn1 s VAL 81 Cb -0.18 -4.19 -0.02 0.00 0.00 0.00 0.00 36.38 31.99 1xn1 s VAL 81 CO -0.05 -0.50 0.03 0.27 0.00 0.00 0.00 175.10 174.86 1xn1 s ILE 82 N 2.95 1.36 -0.51 2.22 -4.36 -1.26 -3.88 121.20 117.71 1xn1 s ILE 82 Ca 0.27 -1.96 -0.22 0.00 -0.26 0.00 0.00 60.65 58.47 1xn1 s ILE 82 Cb -0.14 -2.32 0.04 0.00 1.25 0.00 0.00 42.46 41.30 1xn1 s ILE 82 CO 0.18 0.00 0.79 -0.62 0.24 0.00 0.00 174.94 175.53 1xn1 s ASP 83 N -3.88 6.32 0.03 4.36 -1.08 -1.26 -4.64 116.67 116.52 1xn1 s ASP 83 Ca 0.13 -0.47 0.04 0.00 -0.52 0.00 0.00 52.55 51.74 1xn1 s ASP 83 Cb 0.03 -2.37 0.20 0.00 -1.46 0.00 0.00 42.92 39.32 1xn1 s ASP 83 CO 0.07 -1.02 1.14 0.61 0.52 0.00 0.00 175.17 176.48 1xn1 n GLY 84 N 5.10 -0.62 2.62 2.66 0.00 -1.26 -4.81 105.19 108.89 1xn1 n GLY 84 Ca -0.01 0.01 0.00 0.00 0.00 0.00 0.00 46.02 46.02 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 -1.22 2.94 0.23 -0.02 0.00 -1.26 -4.77 105.19 101.09 1xn1 n GLY 85 Ca 0.00 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.91 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 1.43 -4.24 -0.61 5.41 -1.26 -5.02 119.36 113.06 1xn1 n ILE 86 Ca 0.00 0.08 -0.30 0.00 1.00 0.00 0.00 62.75 63.53 1xn1 n ILE 86 Cb 0.00 -2.16 -0.10 0.00 -0.71 0.00 0.00 39.64 36.67 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 -2.72 2.68 0.19 1.39 1.51 -1.26 -5.08 117.35 114.07 1xn1 s TYR 87 Ca -0.27 -0.19 -0.31 0.00 -1.01 0.00 0.00 57.07 55.30 1xn1 s TYR 87 Cb 0.05 -1.41 -0.10 0.00 -0.11 0.00 0.00 41.96 40.40 1xn1 s TYR 87 CO 0.38 0.42 1.50 1.03 -1.11 0.00 0.00 175.55 177.77 1xn1 s ARG 88 N -2.20 4.24 -0.16 -0.62 0.52 -1.26 -4.12 118.95 115.34 1xn1 s ARG 88 Ca 0.21 2.31 -0.14 0.00 -0.52 0.00 0.00 55.73 57.59 1xn1 s ARG 88 Cb -0.11 -3.15 -0.10 0.00 0.52 0.00 0.00 34.95 32.12 1xn1 s ARG 88 CO 0.13 -0.52 0.02 1.12 0.02 0.00 0.00 175.30 176.07 1xn1 h HIS 89 N 6.12 0.00 -0.23 -0.53 2.07 -1.97 -3.42 115.15 117.20 1xn1 h HIS 89 Ca -0.44 0.00 0.04 0.00 -2.85 0.00 0.00 60.37 57.12 1xn1 h HIS 89 Cb 1.21 0.00 -0.04 0.00 2.57 0.00 0.00 27.41 31.15 1xn1 h HIS 89 CO 0.63 0.62 -0.07 -0.40 -3.07 0.00 0.00 177.93 175.64 1xn1 n ASP 90 N -4.55 -0.11 -0.32 3.10 3.85 -1.26 0.87 116.55 118.13 1xn1 n ASP 90 Ca -0.17 0.40 0.20 0.00 -0.71 0.00 0.00 54.79 54.51 1xn1 n ASP 90 Cb 0.42 -0.11 0.40 0.00 -1.35 0.00 0.00 41.12 40.48 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 0.49 0.23 2.11 -1.00 -2.00 0.76 116.94 117.54 1xn1 h PHE 91 Ca 0.10 0.05 -0.01 0.00 2.81 0.00 0.00 57.97 60.92 1xn1 h PHE 91 Cb 0.16 -0.06 0.00 0.00 3.61 0.00 0.00 35.95 39.66 1xn1 h PHE 91 CO -0.19 -0.32 -0.11 0.28 -1.61 0.00 0.00 178.31 176.36 1xn1 h VAL 92 N 0.14 0.47 -0.85 -0.55 2.07 0.18 -2.54 116.25 115.16 1xn1 h VAL 92 Ca 0.67 -0.95 0.16 0.00 0.82 0.00 0.00 66.70 67.41 1xn1 h VAL 92 Cb 1.53 0.79 -0.16 0.00 -1.52 0.00 0.00 31.29 31.94 1xn1 h VAL 92 CO -0.74 0.12 -0.26 0.00 0.02 0.00 0.00 177.57 176.72 1xn1 h ALA 93 N -0.68 0.43 0.26 1.67 0.00 -0.82 0.60 119.26 120.71 1xn1 h ALA 93 Ca -0.03 0.30 0.01 0.00 0.00 0.00 0.00 54.91 55.19 1xn1 h ALA 93 Cb 0.44 0.73 -0.03 0.00 0.00 0.00 0.00 17.79 18.93 1xn1 h ALA 93 CO 0.05 -0.47 -0.38 1.15 0.00 0.00 0.00 179.25 179.60 1xn1 h THR 94 N -0.02 0.22 -0.63 0.00 2.02 0.35 0.47 112.91 115.32 1xn1 h THR 94 Ca 0.38 0.00 0.10 0.00 0.77 0.00 0.00 66.41 67.66 1xn1 h THR 94 Cb 0.62 0.22 -0.04 0.00 -1.74 0.00 0.00 68.15 67.21 1xn1 h THR 94 CO -0.88 0.00 0.42 0.00 0.37 0.00 0.00 175.52 175.44 1xn1 h ALA 95 N -0.23 1.99 0.13 6.16 0.00 -0.14 0.20 119.26 127.38 1xn1 h ALA 95 Ca -0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 54.91 54.89 1xn1 h ALA 95 Cb 0.67 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.37 1xn1 h ALA 95 CO -0.14 -0.14 -0.06 0.28 0.00 0.00 0.00 179.25 179.19 1xn1 h VAL 96 N 0.45 0.85 -0.51 0.00 2.07 0.97 0.74 116.25 120.82 1xn1 h VAL 96 Ca 0.29 -1.24 -0.00 0.00 0.82 0.00 0.00 66.70 66.57 1xn1 h VAL 96 Cb 0.55 1.47 -0.03 0.00 -1.52 0.00 0.00 31.29 31.77 1xn1 h VAL 96 CO -0.09 0.24 0.30 0.40 0.02 0.00 0.00 177.57 178.44 1xn1 h ILE 97 N -0.90 1.15 -0.08 4.57 5.03 0.21 -0.94 117.51 126.55 1xn1 h ILE 97 Ca -0.02 -0.34 -0.21 0.00 -0.12 0.00 0.00 64.86 64.17 1xn1 h ILE 97 Cb 0.52 0.43 0.01 0.00 -3.03 0.00 0.00 36.82 34.76 1xn1 h ILE 97 CO 0.03 0.16 -0.78 0.78 -0.68 0.00 0.00 178.15 177.66 1xn1 h ASN 98 N 0.70 0.83 -0.10 1.72 -0.26 -0.69 -3.09 115.58 114.69 1xn1 h ASN 98 Ca 0.18 -0.68 0.02 0.00 -0.56 0.00 0.00 56.30 55.26 1xn1 h ASN 98 Cb -0.02 -0.25 -0.02 0.00 -1.06 0.00 0.00 38.32 36.98 1xn1 h ASN 98 CO -0.03 1.38 -0.01 1.23 -1.06 0.00 0.00 177.43 178.94 1xn1 h GLY 99 N 0.34 0.08 0.93 2.83 0.00 -0.17 0.27 103.07 107.36 1xn1 h GLY 99 Ca -0.07 0.02 0.02 0.00 0.00 0.00 0.00 47.33 47.30 1xn1 h GLY 99 CO 0.16 -0.03 0.57 -0.33 0.00 0.00 0.00 176.54 176.91 1xn1 h MET 100 N 0.02 1.09 -0.72 4.80 2.86 -1.29 0.23 114.93 121.92 1xn1 h MET 100 Ca 0.05 -0.07 -0.00 0.00 -2.06 0.00 0.00 59.70 57.62 1xn1 h MET 100 Cb 0.06 -0.25 -0.03 0.00 0.06 0.00 0.00 31.60 31.44 1xn1 h MET 100 CO -0.09 0.72 0.43 1.98 1.06 0.00 0.00 176.91 181.02 1xn1 h MET 101 N 1.13 0.98 -0.92 1.72 -1.53 -1.32 -0.19 114.93 114.80 1xn1 h MET 101 Ca 0.34 -0.09 0.08 0.00 -3.44 0.00 0.00 59.70 56.58 1xn1 h MET 101 Cb -0.05 -0.20 -0.06 0.00 -0.55 0.00 0.00 31.60 30.73 1xn1 h MET 101 CO -0.10 0.69 0.59 0.37 0.14 0.00 0.00 176.91 178.61 1xn1 h GLN 102 N 0.98 0.97 0.07 0.39 4.15 0.14 -1.15 115.11 120.66 1xn1 h GLN 102 Ca 0.26 -0.06 -0.00 0.00 0.77 0.00 0.00 58.65 59.62 1xn1 h GLN 102 Cb -0.03 -0.22 0.00 0.00 0.21 0.00 0.00 27.48 27.44 1xn1 h GLN 102 CO -0.05 0.64 -0.03 0.28 -1.93 0.00 0.00 178.83 177.74 1xn1 h VAL 103 N 1.00 1.21 -0.63 2.39 2.07 -0.32 -2.44 116.25 119.53 1xn1 h VAL 103 Ca 0.41 -1.45 0.05 0.00 0.82 0.00 0.00 66.70 66.52 1xn1 h VAL 103 Cb 0.27 2.09 -0.04 0.00 -1.52 0.00 0.00 31.29 32.09 1xn1 h VAL 103 CO -0.16 0.33 0.42 0.06 0.02 0.00 0.00 177.57 178.24 1xn1 h GLN 104 N -0.80 0.67 0.00 1.57 3.07 -0.93 0.29 115.11 118.98 1xn1 h GLN 104 Ca -0.01 -0.04 0.00 0.00 0.09 0.00 0.00 58.65 58.69 1xn1 h GLN 104 Cb 0.62 -0.15 0.00 0.00 0.08 0.00 0.00 27.48 28.03 1xn1 h GLN 104 CO 0.02 0.44 0.00 -0.07 0.09 0.00 0.00 178.83 179.31 1xn1 h LEU 105 N 0.69 0.00 -1.93 0.06 3.38 -1.24 0.62 115.31 116.88 1xn1 h LEU 105 Ca 0.26 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.23 1xn1 h LEU 105 Cb 0.17 0.00 0.00 0.00 0.09 0.00 0.00 40.66 40.92 1xn1 h LEU 105 CO -0.08 0.00 0.00 -1.84 0.09 0.00 0.00 178.44 176.61 1xn1 n GLU 106 N -2.69 1.35 0.00 1.13 0.28 0.45 -4.37 120.64 116.78 1xn1 n GLU 106 Ca 0.03 -1.47 0.00 0.00 -0.16 0.00 0.00 57.16 55.56 1xn1 n GLU 106 Cb 0.37 -1.23 0.00 0.00 1.43 0.00 0.00 31.44 32.01 1xn1 n GLU 106 CO 0.00 0.00 0.00 0.25 -0.16 0.00 0.00 177.13 177.22 1xn1 n THR 107 N 0.59 0.00 -3.94 3.84 -2.24 0.73 -5.01 114.28 108.24 1xn1 n THR 107 Ca 0.08 -0.16 -0.27 0.00 -2.27 0.00 0.00 64.05 61.44 1xn1 n THR 107 Cb 0.33 1.16 -0.01 0.00 -2.10 0.00 0.00 70.33 69.71 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 -0.24 -3.73 -3.95 -0.78 1.02 0.21 -4.96 120.64 108.21 1xn1 n GLU 108 Ca 0.00 0.45 -0.28 0.00 -0.02 0.00 0.00 57.16 57.31 1xn1 n GLU 108 Cb 0.04 -4.79 -0.17 0.00 -0.02 0.00 0.00 31.44 26.50 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 -3.77 1.26 0.17 2.62 1.01 -1.10 -5.04 120.40 115.54 1xn1 s VAL 109 Ca 0.16 -0.45 -0.34 0.00 0.00 0.00 0.00 61.98 61.35 1xn1 s VAL 109 Cb -0.08 -1.24 -0.14 0.00 0.00 0.00 0.00 36.38 34.92 1xn1 s VAL 109 CO 0.88 0.39 1.52 -2.65 0.00 0.00 0.00 175.10 175.24 1xn1 n PRO 110 N 4.87 2.05 -4.00 2.72 -0.02 -1.26 -4.23 135.00 135.13 1xn1 n PRO 110 Ca -0.14 0.74 -0.31 0.00 -2.02 0.00 0.00 63.50 61.77 1xn1 n PRO 110 Cb 0.50 -2.47 -0.15 0.00 -0.02 0.00 0.00 33.50 31.35 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 0.68 2.13 0.31 -1.45 1.01 -1.26 -0.09 120.40 121.73 1xn1 s VAL 111 Ca 0.77 -2.16 -0.26 0.00 0.00 0.00 0.00 61.98 60.32 1xn1 s VAL 111 Cb -0.69 -2.53 -0.10 0.00 0.00 0.00 0.00 36.38 33.05 1xn1 s VAL 111 CO 0.41 -0.53 0.94 -0.76 0.00 0.00 0.00 175.10 175.16 1xn1 s LEU 112 N 1.00 4.38 -0.23 3.92 1.02 0.18 -4.89 118.68 124.05 1xn1 s LEU 112 Ca 0.08 1.85 -0.07 0.00 0.02 0.00 0.00 54.13 56.01 1xn1 s LEU 112 Cb -0.19 -3.97 -0.03 0.00 0.02 0.00 0.00 46.19 42.02 1xn1 s LEU 112 CO -0.09 -0.04 0.05 -0.55 0.02 0.00 0.00 176.35 175.74 1xn1 s SER 113 N -1.57 5.17 -0.28 2.29 0.15 -1.26 -1.61 113.70 116.58 1xn1 s SER 113 Ca 0.49 -0.15 0.17 0.00 0.70 0.00 0.00 55.95 57.16 1xn1 s SER 113 Cb -0.19 -1.91 0.49 0.00 -1.71 0.00 0.00 66.02 62.69 1xn1 s SER 113 CO 0.25 0.03 1.12 0.52 1.20 0.00 0.00 173.24 176.35 1xn1 n VAL 114 N 4.50 1.66 -3.13 4.45 0.31 0.27 -4.88 118.33 121.51 1xn1 n VAL 114 Ca -0.16 -3.41 -0.41 0.00 -0.01 0.00 0.00 64.34 60.34 1xn1 n VAL 114 Cb 0.52 0.41 -0.01 0.00 -0.91 0.00 0.00 33.84 33.85 1xn1 n VAL 114 CO 0.00 0.00 0.00 0.52 -1.32 0.00 0.00 176.83 176.03 1xn1 n VAL 115 N -0.57 4.78 -2.64 2.52 0.31 -1.17 -1.60 118.33 119.95 1xn1 n VAL 115 Ca 0.19 -5.74 -0.36 0.00 -0.01 0.00 0.00 64.34 58.43 1xn1 n VAL 115 Cb 0.84 -2.17 -0.05 0.00 -0.91 0.00 0.00 33.84 31.55 1xn1 n VAL 115 CO 0.00 0.00 0.00 -0.76 -1.32 0.00 0.00 176.83 174.75 1xn1 s LEU 116 N -2.47 4.12 -0.28 7.52 2.01 -0.69 -4.79 118.68 124.09 1xn1 s LEU 116 Ca 0.32 1.92 0.01 0.00 0.01 0.00 0.00 54.13 56.39 1xn1 s LEU 116 Cb 0.03 -4.25 0.08 0.00 0.01 0.00 0.00 46.19 42.07 1xn1 s LEU 116 CO 0.05 -0.40 0.04 -0.89 1.01 0.00 0.00 176.35 176.15 1xn1 s THR 117 N -1.77 1.38 0.82 5.49 2.01 -1.25 -1.10 115.64 121.21 1xn1 s THR 117 Ca 0.58 -1.50 -0.11 0.00 0.31 0.00 0.00 61.69 60.97 1xn1 s THR 117 Cb -0.18 -1.89 0.09 0.00 0.01 0.00 0.00 72.50 70.52 1xn1 s THR 117 CO 0.23 -0.44 1.12 -2.16 -0.69 0.00 0.00 174.62 172.68 1xn1 s PRO 118 N 1.40 1.78 -0.00 4.92 0.04 -1.25 -4.94 135.00 136.94 1xn1 s PRO 118 Ca 0.04 1.35 -0.23 0.00 0.04 0.00 0.00 61.00 62.21 1xn1 s PRO 118 Cb -0.18 -1.83 -0.19 0.00 0.04 0.00 0.00 34.50 32.34 1xn1 s PRO 118 CO -0.14 -2.03 1.20 0.45 0.04 0.00 0.00 177.00 176.52 1xn1 h HIS 119 N -1.36 0.32 -3.98 0.56 3.86 -2.00 -3.45 115.15 109.11 1xn1 h HIS 119 Ca -0.44 -0.13 -0.35 0.00 -1.16 0.00 0.00 60.37 58.29 1xn1 h HIS 119 Cb 1.25 -0.05 -0.24 0.00 1.06 0.00 0.00 27.41 29.42 1xn1 h HIS 119 CO 0.54 0.81 -0.76 -1.01 0.86 0.00 0.00 177.93 178.38 1xn1 s HIS 120 N -3.78 0.86 -0.32 2.45 3.76 -1.26 -4.94 115.29 112.06 1xn1 s HIS 120 Ca -0.15 -0.36 -0.08 0.00 -0.15 0.00 0.00 55.06 54.33 1xn1 s HIS 120 Cb 0.03 -0.52 0.19 0.00 1.11 0.00 0.00 32.58 33.39 1xn1 s HIS 120 CO 0.74 -0.02 0.99 0.12 -0.85 0.00 0.00 174.74 175.73 1xn1 s PHE 121 N -0.92 -0.59 -0.14 1.40 5.36 -1.26 -5.07 117.98 116.76 1xn1 s PHE 121 Ca -0.03 0.18 -0.09 0.00 -0.96 0.00 0.00 56.93 56.03 1xn1 s PHE 121 Cb -0.08 0.11 -0.05 0.00 -0.34 0.00 0.00 43.02 42.67 1xn1 s PHE 121 CO 0.01 -0.38 0.17 -1.01 -1.46 0.00 0.00 175.22 172.55 1xn1 s HIS 121 N 2.28 3.53 0.00 10.12 3.76 -1.26 -4.81 115.29 128.92 1xn1 s HIS 121 Ca 0.19 0.50 -0.22 0.00 -0.15 0.00 0.00 55.06 55.38 1xn1 s HIS 121 Cb 0.00 -2.07 -0.27 0.00 1.11 0.00 0.00 32.58 31.36 1xn1 s HIS 121 CO -0.17 0.54 1.32 -1.91 -0.85 0.00 0.00 174.74 173.67 1xn1 n GLU 121 N 2.62 0.00 -4.00 1.40 4.07 -1.26 -4.67 120.64 118.80 1xn1 n GLU 121 Ca -0.18 -0.77 -0.22 0.00 -0.06 0.00 0.00 57.16 55.94 1xn1 n GLU 121 Cb 0.54 -2.18 -0.05 0.00 -0.06 0.00 0.00 31.44 29.68 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 6.01 4.99 0.02 4.31 1.04 -1.26 -4.99 113.70 123.83 1xn1 s SER 121 Ca 0.48 -0.60 -0.13 0.00 0.48 0.00 0.00 55.95 56.18 1xn1 s SER 121 Cb 0.11 -0.90 -0.07 0.00 0.10 0.00 0.00 66.02 65.26 1xn1 s SER 121 CO 0.25 -0.27 1.20 0.50 0.98 0.00 0.00 173.24 175.89 1xn1 h LYS 122 N 1.45 -0.44 -0.85 4.02 1.63 -1.99 -0.19 116.57 120.20 1xn1 h LYS 122 Ca -0.45 0.03 0.08 0.00 -0.85 0.00 0.00 60.65 59.46 1xn1 h LYS 122 Cb 1.25 0.10 -0.10 0.00 -0.60 0.00 0.00 32.23 32.88 1xn1 h LYS 122 CO 0.61 -0.29 -0.51 0.93 -3.45 0.00 0.00 179.45 176.74 1xn1 h GLU 123 N -0.45 -0.01 -0.31 1.90 3.07 -1.97 0.37 114.58 117.18 1xn1 h GLU 123 Ca -0.04 0.00 0.07 0.00 -0.50 0.00 0.00 59.36 58.89 1xn1 h GLU 123 Cb 0.36 0.00 -0.07 0.00 -0.84 0.00 0.00 28.75 28.20 1xn1 h GLU 123 CO 0.05 -0.00 -0.14 0.45 -1.40 0.00 0.00 179.01 177.97 1xn1 h HIS 124 N -0.01 -0.33 0.04 4.33 3.86 -1.84 0.12 115.15 121.31 1xn1 h HIS 124 Ca 0.14 0.03 0.00 0.00 -1.16 0.00 0.00 60.37 59.38 1xn1 h HIS 124 Cb 0.36 0.20 -0.00 0.00 1.06 0.00 0.00 27.41 29.02 1xn1 h HIS 124 CO -1.01 -0.21 -0.04 1.25 0.86 0.00 0.00 177.93 178.78 1xn1 h HIS 125 N -0.09 -0.09 -0.90 2.45 6.17 0.63 -2.60 115.15 120.72 1xn1 h HIS 125 Ca 0.16 0.00 0.00 0.00 0.71 0.00 0.00 60.37 61.25 1xn1 h HIS 125 Cb 0.33 0.04 -0.04 0.00 2.52 0.00 0.00 27.41 30.25 1xn1 h HIS 125 CO -0.34 -0.06 0.58 -0.44 0.71 0.00 0.00 177.93 178.38 1xn1 h ASP 126 N -0.08 1.05 0.14 3.26 3.32 0.03 -1.00 116.42 123.14 1xn1 h ASP 126 Ca 0.00 -0.04 0.02 0.00 0.02 0.00 0.00 57.03 57.03 1xn1 h ASP 126 Cb 0.08 -0.26 -0.03 0.00 0.22 0.00 0.00 39.33 39.33 1xn1 h ASP 126 CO -0.01 0.78 -0.29 0.15 -1.72 0.00 0.00 179.24 178.14 1xn1 h PHE 127 N 1.23 -0.79 -0.19 4.55 3.57 -0.43 -0.55 116.94 124.32 1xn1 h PHE 127 Ca 0.33 0.02 -0.18 0.00 3.53 0.00 0.00 57.97 61.66 1xn1 h PHE 127 Cb -0.12 0.33 -0.00 0.00 2.79 0.00 0.00 35.95 38.95 1xn1 h PHE 127 CO -0.01 -0.40 -0.63 0.74 -2.23 0.00 0.00 178.31 175.78 1xn1 h PHE 128 N -0.52 0.86 -0.87 0.41 -1.00 -1.42 0.73 116.94 115.12 1xn1 h PHE 128 Ca 0.03 -0.33 0.15 0.00 2.81 0.00 0.00 57.97 60.62 1xn1 h PHE 128 Cb 0.54 -0.15 -0.07 0.00 3.61 0.00 0.00 35.95 39.89 1xn1 h PHE 128 CO -0.25 1.12 0.56 1.25 -1.61 0.00 0.00 178.31 179.37 1xn1 h HIS 129 N 0.49 0.75 0.04 -0.55 2.76 -1.04 1.58 115.15 119.17 1xn1 h HIS 129 Ca -0.01 0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.13 1xn1 h HIS 129 Cb 1.21 -0.24 0.01 0.00 1.55 0.00 0.00 27.41 29.94 1xn1 h HIS 129 CO 0.06 0.27 -0.25 0.00 -1.30 0.00 0.00 177.93 176.72 1xn1 h ALA 130 N 1.61 -0.02 -0.35 5.26 0.00 -0.61 -3.35 119.26 121.80 1xn1 h ALA 130 Ca 0.43 -0.55 -0.07 0.00 0.00 0.00 0.00 54.91 54.73 1xn1 h ALA 130 Cb 0.76 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 18.56 1xn1 h ALA 130 CO -0.19 0.11 -0.06 1.25 0.00 0.00 0.00 179.25 180.36 1xn1 h HIS 131 N -0.78 0.60 -0.05 0.00 6.17 0.19 -1.85 115.15 119.42 1xn1 h HIS 131 Ca -0.04 -0.08 0.01 0.00 0.71 0.00 0.00 60.37 60.97 1xn1 h HIS 131 Cb 1.17 -0.17 -0.00 0.00 2.52 0.00 0.00 27.41 30.94 1xn1 h HIS 131 CO 0.25 0.62 0.07 0.74 0.71 0.00 0.00 177.93 180.32 1xn1 h PHE 132 N 0.53 0.00 -0.16 5.26 -1.00 0.21 -0.38 116.94 121.40 1xn1 h PHE 132 Ca 0.10 0.00 -0.01 0.00 2.81 0.00 0.00 57.97 60.87 1xn1 h PHE 132 Cb 0.44 0.00 -0.01 0.00 3.61 0.00 0.00 35.95 39.99 1xn1 h PHE 132 CO 0.02 0.00 0.05 -0.22 -1.61 0.00 0.00 178.31 176.55 1xn1 h LYS 133 N 0.00 0.25 -0.42 1.51 3.64 -1.47 0.38 116.57 120.47 1xn1 h LYS 133 Ca 0.02 -0.05 0.01 0.00 -1.27 0.00 0.00 60.65 59.36 1xn1 h LYS 133 Cb 0.16 -0.04 -0.03 0.00 -0.41 0.00 0.00 32.23 31.91 1xn1 h LYS 133 CO -0.00 0.37 0.26 0.28 -2.27 0.00 0.00 179.45 178.09 1xn1 h VAL 134 N 0.09 1.07 -0.64 2.00 2.07 -1.16 -1.92 116.25 117.75 1xn1 h VAL 134 Ca 0.05 -0.18 0.07 0.00 0.82 0.00 0.00 66.70 67.47 1xn1 h VAL 134 Cb 0.22 0.50 -0.04 0.00 -1.52 0.00 0.00 31.29 30.44 1xn1 h VAL 134 CO -0.00 0.10 0.43 0.11 0.02 0.00 0.00 177.57 178.22 1xn1 h LYS 135 N 0.52 0.57 -0.06 1.57 1.79 -1.00 -1.72 116.57 118.24 1xn1 h LYS 135 Ca 0.16 -0.03 -0.00 0.00 -2.18 0.00 0.00 60.65 58.60 1xn1 h LYS 135 Cb -0.02 -0.13 -0.00 0.00 -1.58 0.00 0.00 32.23 30.50 1xn1 h LYS 135 CO -0.06 0.38 0.03 0.78 -1.08 0.00 0.00 179.45 179.50 1xn1 h GLY 136 N 0.59 0.09 0.85 3.86 0.00 -0.12 -0.29 103.07 108.04 1xn1 h GLY 136 Ca 0.28 -0.04 -0.02 0.00 0.00 0.00 0.00 47.33 47.56 1xn1 h GLY 136 CO -0.09 0.04 -0.31 -2.08 0.00 0.00 0.00 176.54 174.09 1xn1 h VAL 137 N 0.02 0.36 -0.72 4.60 2.07 -1.04 -1.57 116.25 119.96 1xn1 h VAL 137 Ca 0.02 0.00 0.16 0.00 0.82 0.00 0.00 66.70 67.70 1xn1 h VAL 137 Cb 0.06 0.36 -0.11 0.00 -1.52 0.00 0.00 31.29 30.07 1xn1 h VAL 137 CO -0.00 0.00 0.12 -0.33 0.02 0.00 0.00 177.57 177.38 1xn1 h GLU 138 N -0.77 0.21 -0.78 1.57 5.08 -1.28 0.22 114.58 118.82 1xn1 h GLU 138 Ca -0.06 -0.01 0.10 0.00 -1.00 0.00 0.00 59.36 58.39 1xn1 h GLU 138 Cb 0.64 -0.05 -0.07 0.00 0.50 0.00 0.00 28.75 29.77 1xn1 h GLU 138 CO 0.05 0.14 0.42 0.00 -1.00 0.00 0.00 179.01 178.62 1xn1 h ALA 139 N 1.62 1.10 0.15 3.43 0.00 -0.54 0.48 119.26 125.50 1xn1 h ALA 139 Ca 0.40 0.04 -0.01 0.00 0.00 0.00 0.00 54.91 55.35 1xn1 h ALA 139 Cb 0.69 -0.09 0.00 0.00 0.00 0.00 0.00 17.79 18.39 1xn1 h ALA 139 CO -0.54 0.03 -0.07 0.00 0.00 0.00 0.00 179.25 178.66 1xn1 h ALA 140 N 1.45 -0.20 0.35 0.00 0.00 0.35 0.42 119.26 121.62 1xn1 h ALA 140 Ca 0.38 -0.10 -0.01 0.00 0.00 0.00 0.00 54.91 55.19 1xn1 h ALA 140 Cb 0.38 0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.24 1xn1 h ALA 140 CO -0.26 -0.55 -0.27 0.45 0.00 0.00 0.00 179.25 178.62 1xn1 h HIS 141 N -0.33 -0.72 -0.99 0.00 -0.00 -0.52 0.21 115.15 112.80 1xn1 h HIS 141 Ca -0.02 -0.00 0.22 0.00 -0.00 0.00 0.00 60.37 60.57 1xn1 h HIS 141 Cb 0.26 0.27 -0.12 0.00 -0.00 0.00 0.00 27.41 27.83 1xn1 h HIS 141 CO -0.03 -0.40 0.58 0.00 -0.00 0.00 0.00 177.93 178.08 1xn1 h ALA 142 N -0.05 1.70 0.67 2.45 0.00 0.06 0.48 119.26 124.57 1xn1 h ALA 142 Ca -0.03 0.11 -0.03 0.00 0.00 0.00 0.00 54.91 54.96 1xn1 h ALA 142 Cb 0.54 -0.01 0.01 0.00 0.00 0.00 0.00 17.79 18.32 1xn1 h ALA 142 CO -0.01 -0.18 -0.32 0.00 0.00 0.00 0.00 179.25 178.74 1xn1 h ALA 143 N 1.69 -1.13 -0.71 0.00 0.00 0.11 -0.40 119.26 118.82 1xn1 h ALA 143 Ca 0.61 -0.20 0.14 0.00 0.00 0.00 0.00 54.91 55.46 1xn1 h ALA 143 Cb 1.07 0.35 -0.10 0.00 0.00 0.00 0.00 17.79 19.11 1xn1 h ALA 143 CO -0.44 -1.06 0.21 -0.07 0.00 0.00 0.00 179.25 177.89 1xn1 h LEU 144 N -0.99 0.10 -0.03 0.00 3.38 0.59 -0.34 115.31 118.03 1xn1 h LEU 144 Ca -0.09 0.12 -0.00 0.00 0.09 0.00 0.00 57.88 58.00 1xn1 h LEU 144 Cb 0.69 0.15 -0.00 0.00 0.09 0.00 0.00 40.66 41.59 1xn1 h LEU 144 CO 0.15 0.02 0.01 -0.61 0.09 0.00 0.00 178.44 178.11 1xn1 h GLN 145 N 0.33 0.05 -0.27 1.13 4.15 -0.06 -1.19 115.11 119.24 1xn1 h GLN 145 Ca 0.39 -0.01 -0.09 0.00 0.77 0.00 0.00 58.65 59.71 1xn1 h GLN 145 Cb 0.62 -0.01 -0.01 0.00 0.21 0.00 0.00 27.48 28.29 1xn1 h GLN 145 CO -0.45 0.17 -0.23 0.97 -1.93 0.00 0.00 178.83 177.36 1xn1 h ILE 146 N -0.08 1.26 -0.28 2.39 6.09 -0.60 0.12 117.51 126.41 1xn1 h ILE 146 Ca 0.01 -1.24 -0.07 0.00 -1.37 0.00 0.00 64.86 62.19 1xn1 h ILE 146 Cb 0.14 1.31 -0.01 0.00 0.47 0.00 0.00 36.82 38.73 1xn1 h ILE 146 CO -0.00 0.40 -0.08 0.58 -3.07 0.00 0.00 178.15 175.98 1xn1 h VAL 147 N 0.45 1.28 -0.19 2.19 2.07 -0.96 -2.11 116.25 118.98 1xn1 h VAL 147 Ca 0.07 -1.12 -0.21 0.00 0.82 0.00 0.00 66.70 66.26 1xn1 h VAL 147 Cb 0.65 1.44 0.01 0.00 -1.52 0.00 0.00 31.29 31.86 1xn1 h VAL 147 CO 0.05 0.35 -0.72 0.77 0.02 0.00 0.00 177.57 178.04 1xn1 h SER 148 N 0.30 0.94 0.03 0.57 4.64 -1.06 -2.46 113.55 116.51 1xn1 h SER 148 Ca 0.07 -0.59 -0.00 0.00 -0.47 0.00 0.00 61.79 60.80 1xn1 h SER 148 Cb 0.57 -0.28 -0.00 0.00 -0.31 0.00 0.00 62.40 62.38 1xn1 h SER 148 CO 0.03 1.39 -0.02 -0.08 -0.87 0.00 0.00 176.83 177.28 1xn1 h GLU 149 N 0.57 0.00 0.14 4.77 4.57 -0.72 -0.06 114.58 123.84 1xn1 h GLU 149 Ca -0.04 0.00 -0.01 0.00 -1.18 0.00 0.00 59.36 58.14 1xn1 h GLU 149 Cb 1.34 0.00 0.00 0.00 -0.16 0.00 0.00 28.75 29.93 1xn1 h GLU 149 CO 0.15 0.02 -0.07 0.00 -1.18 0.00 0.00 179.01 177.93 1xn1 h ARG 150 N 0.00 -0.18 -0.13 1.92 3.08 -1.22 -2.63 114.38 115.23 1xn1 h ARG 150 Ca -0.00 0.01 0.04 0.00 0.07 0.00 0.00 59.98 60.10 1xn1 h ARG 150 Cb 0.04 0.04 -0.01 0.00 0.08 0.00 0.00 29.97 30.12 1xn1 h ARG 150 CO 0.00 -0.12 0.55 0.66 -1.07 0.00 0.00 179.97 179.99 1xn1 h SER 151 N -0.86 0.00 -0.00 7.04 4.64 -1.29 0.40 113.55 123.48 1xn1 h SER 151 Ca -0.02 0.00 -0.03 0.00 -0.47 0.00 0.00 61.79 61.27 1xn1 h SER 151 Cb 0.14 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.23 1xn1 h SER 151 CO 0.03 0.00 -0.11 -0.09 -0.87 0.00 0.00 176.83 175.79 1xn1 h ARG 152 N 0.00 0.07 0.00 4.77 2.43 -0.99 -3.04 114.38 117.62 1xn1 h ARG 152 Ca 0.06 -0.08 0.00 0.00 -0.81 0.00 0.00 59.98 59.15 1xn1 h ARG 152 Cb 1.16 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.73 1xn1 h ARG 152 CO -0.00 0.85 0.00 0.44 -1.51 0.00 0.00 179.97 179.75 1xn1 n ILE 153 N -4.62 0.00 -0.02 1.20 -5.35 0.13 -2.38 119.36 108.32 1xn1 n ILE 153 Ca -0.10 0.00 0.08 0.00 -0.27 0.00 0.00 62.75 62.47 1xn1 n ILE 153 Cb 0.44 -0.27 -0.15 0.00 -1.74 0.00 0.00 39.64 37.91 1xn1 n ILE 153 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1xn1 n ALA 154 N -0.70 2.64 1.28 -1.28 0.00 -0.35 -5.07 120.51 117.03 1xn1 n ALA 154 Ca 0.08 -0.53 0.13 0.00 0.00 0.00 0.00 53.44 53.12 1xn1 n ALA 154 Cb 0.04 -0.64 0.34 0.00 0.00 0.00 0.00 19.45 19.18 1xn1 n ALA 154 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50