#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 4.66 0.01 3.42 1.04 -1.26 -4.85 113.70 116.72 1xn1 s SER 12 Ca 0.00 -0.65 -0.29 0.00 0.48 0.00 0.00 55.95 55.49 1xn1 s SER 12 Cb 0.00 -0.86 0.10 0.00 0.10 0.00 0.00 66.02 65.36 1xn1 s SER 12 CO 0.00 -0.09 1.09 0.72 0.98 0.00 0.00 173.24 175.94 1xn1 s PHE 13 N -2.34 -0.15 0.14 5.02 -0.12 -1.26 -5.03 117.98 114.24 1xn1 s PHE 13 Ca 0.33 -0.02 0.05 0.00 -0.05 0.00 0.00 56.93 57.24 1xn1 s PHE 13 Cb -0.05 0.57 -0.04 0.00 -0.63 0.00 0.00 43.02 42.87 1xn1 s PHE 13 CO 0.21 -0.49 0.11 0.15 -0.05 0.00 0.00 175.22 175.15 1xn1 s LYS 14 N -2.84 2.86 -0.06 1.99 1.02 -1.26 -3.03 119.74 118.43 1xn1 s LYS 14 Ca 0.11 -0.82 0.03 0.00 0.02 0.00 0.00 55.97 55.30 1xn1 s LYS 14 Cb 0.01 -2.66 0.01 0.00 -0.52 0.00 0.00 37.83 34.67 1xn1 s LYS 14 CO -0.03 0.51 -0.12 0.42 -0.92 0.00 0.00 175.35 175.20 1xn1 s ILE 15 N -1.63 1.13 -0.26 2.17 1.01 -0.67 0.03 121.20 122.99 1xn1 s ILE 15 Ca 0.30 -0.50 -0.17 0.00 0.00 0.00 0.00 60.65 60.28 1xn1 s ILE 15 Cb -0.11 -1.02 -0.03 0.00 0.01 0.00 0.00 42.46 41.31 1xn1 s ILE 15 CO 0.23 0.35 0.49 0.00 0.00 0.00 0.00 174.94 176.00 1xn1 s ALA 16 N 0.53 3.58 -0.44 9.38 0.00 -0.46 -1.16 121.76 133.19 1xn1 s ALA 16 Ca -0.12 -0.62 -0.09 0.00 0.00 0.00 0.00 51.96 51.13 1xn1 s ALA 16 Cb -0.14 -2.84 0.09 0.00 0.00 0.00 0.00 23.12 20.22 1xn1 s ALA 16 CO 0.03 -0.69 0.29 0.12 0.00 0.00 0.00 175.76 175.51 1xn1 s PHE 17 N 2.19 3.37 -0.31 0.00 5.36 0.12 -0.12 117.98 128.58 1xn1 s PHE 17 Ca 0.20 -1.63 -0.14 0.00 -0.96 0.00 0.00 56.93 54.40 1xn1 s PHE 17 Cb -0.16 -3.13 -0.03 0.00 -0.34 0.00 0.00 43.02 39.37 1xn1 s PHE 17 CO 0.09 -0.89 0.32 0.42 -1.46 0.00 0.00 175.22 173.70 1xn1 s ILE 18 N 1.41 5.21 -0.06 3.12 1.01 0.80 -0.38 121.20 132.30 1xn1 s ILE 18 Ca 0.04 0.18 0.06 0.00 0.00 0.00 0.00 60.65 60.92 1xn1 s ILE 18 Cb -0.24 -3.72 -0.01 0.00 0.01 0.00 0.00 42.46 38.50 1xn1 s ILE 18 CO 0.01 0.05 -0.24 0.00 0.00 0.00 0.00 174.94 174.76 1xn1 s GLN 19 N 1.95 2.58 0.58 2.79 -2.07 -0.49 0.30 119.66 125.30 1xn1 s GLN 19 Ca 0.11 -0.87 -0.18 0.00 -1.82 0.00 0.00 55.36 52.60 1xn1 s GLN 19 Cb -0.16 -2.13 -0.04 0.00 -1.09 0.00 0.00 33.01 29.59 1xn1 s GLN 19 CO 0.11 0.33 1.14 0.00 -1.32 0.00 0.00 175.29 175.54 1xn1 s ALA 20 N -0.04 2.61 -0.45 2.60 0.00 -0.07 -1.86 121.76 124.55 1xn1 s ALA 20 Ca -0.07 0.78 0.23 0.00 0.00 0.00 0.00 51.96 52.90 1xn1 s ALA 20 Cb -0.14 -3.36 0.33 0.00 0.00 0.00 0.00 23.12 19.95 1xn1 s ALA 20 CO 0.05 -0.97 1.51 0.00 0.00 0.00 0.00 175.76 176.34 1xn1 h ARG 21 N 0.83 0.00 -6.65 0.00 2.47 0.12 -3.43 114.38 107.72 1xn1 h ARG 21 Ca -0.49 0.00 -0.52 0.00 -1.26 0.00 0.00 59.98 57.71 1xn1 h ARG 21 Cb 1.26 0.00 0.02 0.00 -1.65 0.00 0.00 29.97 29.60 1xn1 h ARG 21 CO 0.56 0.00 0.59 -1.58 0.56 0.00 0.00 179.97 180.10 1xn1 s TRP 22 N -3.22 3.37 -1.38 3.04 0.52 -1.20 -2.93 118.94 117.14 1xn1 s TRP 22 Ca 0.06 1.34 -0.10 0.00 0.02 0.00 0.00 56.10 57.43 1xn1 s TRP 22 Cb 0.07 -3.49 0.02 0.00 -1.15 0.00 0.00 33.47 28.93 1xn1 s TRP 22 CO 0.69 -1.44 1.16 0.72 0.02 0.00 0.00 176.95 178.10 1xn1 n HIS 23 N 2.70 -2.82 -0.20 -1.98 8.25 -1.26 -4.48 115.22 115.44 1xn1 n HIS 23 Ca 0.05 1.00 -0.01 0.00 -0.26 0.00 0.00 57.72 58.51 1xn1 n HIS 23 Cb 0.44 -4.90 0.07 0.00 1.12 0.00 0.00 29.99 26.72 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 1.01 0.45 -1.46 -1.41 0.00 -1.80 0.61 119.26 116.67 1xn1 h ALA 24 Ca -0.57 0.22 0.44 0.00 0.00 0.00 0.00 54.91 54.99 1xn1 h ALA 24 Cb 1.37 0.41 -0.09 0.00 0.00 0.00 0.00 17.79 19.48 1xn1 h ALA 24 CO 0.58 -0.42 1.01 0.22 0.00 0.00 0.00 179.25 180.63 1xn1 h ASP 25 N 0.03 0.14 0.00 0.00 1.82 -1.89 1.57 116.42 118.09 1xn1 h ASP 25 Ca 0.29 0.06 -0.44 0.00 -0.39 0.00 0.00 57.03 56.55 1xn1 h ASP 25 Cb 0.46 0.05 -0.07 0.00 0.68 0.00 0.00 39.33 40.45 1xn1 h ASP 25 CO -0.58 -0.06 -2.41 -0.38 -1.61 0.00 0.00 179.24 174.20 1xn1 n ILE 26 N -4.35 1.53 -0.23 2.25 5.41 0.89 -4.02 119.36 120.83 1xn1 n ILE 26 Ca 0.36 -0.35 0.14 0.00 1.00 0.00 0.00 62.75 63.90 1xn1 n ILE 26 Cb 1.51 -1.89 0.44 0.00 -0.71 0.00 0.00 39.64 38.99 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 -0.99 0.80 -0.09 1.39 2.07 0.11 -1.80 116.25 117.74 1xn1 h VAL 27 Ca -0.67 -0.19 0.00 0.00 0.82 0.00 0.00 66.70 66.66 1xn1 h VAL 27 Cb 1.59 0.19 -0.01 0.00 -1.52 0.00 0.00 31.29 31.54 1xn1 h VAL 27 CO -0.40 0.10 0.05 0.44 0.02 0.00 0.00 177.57 177.78 1xn1 h ASP 28 N 0.57 0.07 -1.09 0.57 3.45 0.20 -2.22 116.42 117.97 1xn1 h ASP 28 Ca 0.42 0.00 0.31 0.00 0.43 0.00 0.00 57.03 58.20 1xn1 h ASP 28 Cb 0.81 -0.01 -0.05 0.00 -0.56 0.00 0.00 39.33 39.52 1xn1 h ASP 28 CO -0.17 0.06 0.78 -0.33 -1.57 0.00 0.00 179.24 178.00 1xn1 h GLU 29 N 0.10 0.03 0.01 3.56 3.07 -1.46 0.27 114.58 120.15 1xn1 h GLU 29 Ca 0.03 -0.00 -0.00 0.00 -0.50 0.00 0.00 59.36 58.89 1xn1 h GLU 29 Cb -0.00 -0.01 0.00 0.00 -0.84 0.00 0.00 28.75 27.90 1xn1 h GLU 29 CO -0.02 0.02 -0.00 0.00 -1.40 0.00 0.00 179.01 177.60 1xn1 h ALA 30 N 1.46 -0.01 -0.37 3.43 0.00 -1.44 -2.20 119.26 120.14 1xn1 h ALA 30 Ca 0.52 -0.40 0.08 0.00 0.00 0.00 0.00 54.91 55.11 1xn1 h ALA 30 Cb 2.05 0.00 -0.08 0.00 0.00 0.00 0.00 17.79 19.76 1xn1 h ALA 30 CO -0.03 -0.09 -0.18 -0.09 0.00 0.00 0.00 179.25 178.87 1xn1 h ARG 31 N -0.84 -0.11 0.25 0.00 2.43 -0.15 0.26 114.38 116.21 1xn1 h ARG 31 Ca -0.00 0.01 -0.01 0.00 -0.81 0.00 0.00 59.98 59.17 1xn1 h ARG 31 Cb 0.81 0.03 -0.00 0.00 -0.42 0.00 0.00 29.97 30.38 1xn1 h ARG 31 CO 0.00 -0.08 -0.15 0.87 -1.51 0.00 0.00 179.97 179.10 1xn1 h LYS 32 N -0.12 -0.37 -0.31 0.20 1.57 -0.76 0.26 116.57 117.03 1xn1 h LYS 32 Ca 0.18 0.03 0.07 0.00 -1.87 0.00 0.00 60.65 59.06 1xn1 h LYS 32 Cb 0.40 0.08 -0.08 0.00 0.08 0.00 0.00 32.23 32.72 1xn1 h LYS 32 CO -0.44 -0.25 -0.21 0.77 -0.57 0.00 0.00 179.45 178.75 1xn1 h SER 33 N -0.39 -0.69 0.29 0.86 0.02 -0.71 -0.78 113.55 112.16 1xn1 h SER 33 Ca -0.02 0.14 -0.01 0.00 -0.84 0.00 0.00 61.79 61.06 1xn1 h SER 33 Cb 0.32 0.35 -0.01 0.00 0.14 0.00 0.00 62.40 63.20 1xn1 h SER 33 CO 0.03 -0.24 -0.26 0.15 -1.14 0.00 0.00 176.83 175.37 1xn1 h PHE 34 N -0.17 -0.70 -1.03 3.45 3.57 -0.23 0.38 116.94 122.20 1xn1 h PHE 34 Ca 0.16 0.00 0.28 0.00 3.53 0.00 0.00 57.97 61.94 1xn1 h PHE 34 Cb 0.42 0.27 -0.07 0.00 2.79 0.00 0.00 35.95 39.36 1xn1 h PHE 34 CO -0.40 -0.35 0.70 -0.24 -2.23 0.00 0.00 178.31 175.79 1xn1 h VAL 35 N -0.54 0.52 0.00 1.41 3.04 -0.28 -1.39 116.25 119.02 1xn1 h VAL 35 Ca -0.04 -0.08 -0.00 0.00 -1.01 0.00 0.00 66.70 65.57 1xn1 h VAL 35 Cb 0.46 0.26 -0.00 0.00 -2.01 0.00 0.00 31.29 29.99 1xn1 h VAL 35 CO -0.01 0.04 -0.11 0.00 -1.01 0.00 0.00 177.57 176.48 1xn1 h ALA 36 N 1.56 0.00 -0.99 3.17 0.00 -0.84 -3.10 119.26 119.06 1xn1 h ALA 36 Ca 0.55 -0.12 0.37 0.00 0.00 0.00 0.00 54.91 55.70 1xn1 h ALA 36 Cb 1.68 0.10 -0.18 0.00 0.00 0.00 0.00 17.79 19.39 1xn1 h ALA 36 CO -0.17 0.10 0.41 1.49 0.00 0.00 0.00 179.25 181.08 1xn1 h GLU 37 N -1.00 0.04 0.54 0.00 4.22 0.11 0.46 114.58 118.95 1xn1 h GLU 37 Ca -0.00 -0.00 -0.03 0.00 0.08 0.00 0.00 59.36 59.41 1xn1 h GLU 37 Cb 0.14 -0.01 0.01 0.00 0.50 0.00 0.00 28.75 29.39 1xn1 h GLU 37 CO -0.00 0.03 -0.26 -0.07 -2.18 0.00 0.00 179.01 176.52 1xn1 h LEU 38 N 0.04 -0.62 -0.59 1.64 3.38 -1.37 -3.11 115.31 114.68 1xn1 h LEU 38 Ca 0.77 0.02 0.11 0.00 0.09 0.00 0.00 57.88 58.87 1xn1 h LEU 38 Cb 1.91 0.16 -0.12 0.00 0.09 0.00 0.00 40.66 42.70 1xn1 h LEU 38 CO -0.79 -0.38 -0.27 0.00 0.09 0.00 0.00 178.44 177.09 1xn1 h ALA 39 N -1.54 0.12 0.00 1.53 0.00 -0.92 0.27 119.26 118.71 1xn1 h ALA 39 Ca -0.07 0.19 0.00 0.00 0.00 0.00 0.00 54.91 55.03 1xn1 h ALA 39 Cb 0.56 0.67 0.00 0.00 0.00 0.00 0.00 17.79 19.02 1xn1 h ALA 39 CO 0.12 -0.59 0.00 0.00 0.00 0.00 0.00 179.25 178.78 1xn1 n ALA 40 N -3.11 2.26 -1.01 0.00 0.00 0.14 0.80 120.51 119.58 1xn1 n ALA 40 Ca 0.05 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.49 1xn1 n ALA 40 Cb 0.35 -1.28 0.00 0.00 0.00 0.00 0.00 19.45 18.52 1xn1 n ALA 40 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.50 178.67 1xn1 n LYS 41 N 1.27 0.00 -0.11 0.00 4.81 0.81 -4.87 118.16 120.07 1xn1 n LYS 41 Ca 0.00 0.00 0.00 0.00 -0.87 0.00 0.00 58.31 57.44 1xn1 n LYS 41 Cb 0.22 0.00 0.00 0.00 0.02 0.00 0.00 35.03 35.27 1xn1 n LYS 41 CO 0.00 0.00 0.00 0.25 1.17 0.00 0.00 177.40 178.82 1xn1 n THR 42 N 0.00 0.00 -3.95 3.15 -2.24 -0.45 -5.04 114.28 105.75 1xn1 n THR 42 Ca 0.00 0.00 -0.37 0.00 -2.27 0.00 0.00 64.05 61.41 1xn1 n THR 42 Cb 0.18 0.40 0.01 0.00 -2.10 0.00 0.00 70.33 68.82 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 -0.89 4.09 3.38 0.00 0.24 0.24 105.19 112.25 1xn1 n GLY 43 Ca 0.00 0.38 0.00 0.00 0.00 0.00 0.00 46.02 46.40 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 -1.86 0.14 0.22 -0.02 0.00 -1.17 -4.80 105.19 97.70 1xn1 n GLY 44 Ca -0.16 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 45.75 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 -0.51 -3.28 1.61 0.87 -0.53 -3.39 113.55 108.32 1xn1 h SER 45 Ca 0.00 0.07 -0.59 0.00 -1.23 0.00 0.00 61.79 60.04 1xn1 h SER 45 Cb 0.00 0.21 -0.08 0.00 -0.44 0.00 0.00 62.40 62.09 1xn1 h SER 45 CO 0.00 -0.24 0.52 -0.69 -0.53 0.00 0.00 176.83 175.89 1xn1 s VAL 46 N -6.12 4.79 0.02 2.23 1.01 -1.26 -4.43 120.40 116.65 1xn1 s VAL 46 Ca -0.15 1.58 -0.14 0.00 0.00 0.00 0.00 61.98 63.28 1xn1 s VAL 46 Cb 0.09 -4.16 -0.06 0.00 0.00 0.00 0.00 36.38 32.25 1xn1 s VAL 46 CO 0.66 -0.13 0.42 -1.61 0.00 0.00 0.00 175.10 174.44 1xn1 s GLU 47 N 2.94 3.90 -0.22 2.72 2.02 -1.17 -4.68 118.70 124.22 1xn1 s GLU 47 Ca 0.36 0.39 0.02 0.00 0.02 0.00 0.00 54.97 55.76 1xn1 s GLU 47 Cb -0.15 -3.17 0.04 0.00 0.10 0.00 0.00 34.13 30.95 1xn1 s GLU 47 CO 0.08 0.66 -0.15 0.08 0.02 0.00 0.00 175.26 175.95 1xn1 s VAL 48 N -1.15 2.16 -0.19 2.63 1.01 -1.26 -1.67 120.40 121.92 1xn1 s VAL 48 Ca 0.26 -1.26 -0.14 0.00 0.00 0.00 0.00 61.98 60.84 1xn1 s VAL 48 Cb -0.16 -2.08 -0.04 0.00 0.00 0.00 0.00 36.38 34.09 1xn1 s VAL 48 CO 0.15 0.26 0.31 -1.61 0.00 0.00 0.00 175.10 174.21 1xn1 s GLU 49 N 1.21 4.19 -0.16 2.72 2.02 -0.31 -4.95 118.70 123.41 1xn1 s GLU 49 Ca -0.02 0.06 -0.13 0.00 0.02 0.00 0.00 54.97 54.91 1xn1 s GLU 49 Cb -0.16 -3.49 -0.05 0.00 0.10 0.00 0.00 34.13 30.53 1xn1 s GLU 49 CO -0.09 0.09 0.27 0.42 0.02 0.00 0.00 175.26 175.96 1xn1 s ILE 50 N 0.94 5.32 -0.21 -1.63 1.09 -1.26 0.11 121.20 125.55 1xn1 s ILE 50 Ca 0.16 0.49 0.02 0.00 -1.10 0.00 0.00 60.65 60.21 1xn1 s ILE 50 Cb -0.14 -3.60 0.04 0.00 -1.06 0.00 0.00 42.46 37.70 1xn1 s ILE 50 CO 0.06 0.40 -0.12 -0.36 -0.10 0.00 0.00 174.94 174.82 1xn1 s PHE 51 N 0.41 2.75 0.38 3.97 0.40 0.49 -4.96 117.98 121.42 1xn1 s PHE 51 Ca 0.15 -1.83 -0.23 0.00 -0.60 0.00 0.00 56.93 54.42 1xn1 s PHE 51 Cb -0.13 -1.78 -0.10 0.00 0.51 0.00 0.00 43.02 41.52 1xn1 s PHE 51 CO 0.03 -0.80 0.94 -0.51 0.70 0.00 0.00 175.22 175.58 1xn1 s ASP 52 N 1.28 7.10 -0.01 1.36 1.01 -1.26 -1.39 116.67 124.77 1xn1 s ASP 52 Ca -0.02 1.74 -0.14 0.00 0.71 0.00 0.00 52.55 54.83 1xn1 s ASP 52 Cb -0.17 -2.55 0.02 0.00 1.01 0.00 0.00 42.92 41.23 1xn1 s ASP 52 CO -0.08 -0.23 0.30 0.54 0.21 0.00 0.00 175.17 175.90 1xn1 s VAL 53 N -1.94 0.06 0.00 -1.27 0.11 -0.78 -4.90 120.40 111.69 1xn1 s VAL 53 Ca 0.57 -0.50 0.00 0.00 -2.93 0.00 0.00 61.98 59.12 1xn1 s VAL 53 Cb -0.13 -0.62 0.00 0.00 -1.53 0.00 0.00 36.38 34.10 1xn1 s VAL 53 CO 0.18 -0.27 0.91 -2.65 -3.33 0.00 0.00 175.10 169.93 1xn1 n PRO 54 N 1.25 0.00 -4.47 1.54 -0.02 -1.26 -0.94 135.00 131.10 1xn1 n PRO 54 Ca -0.22 0.67 -0.24 0.00 -2.02 0.00 0.00 63.50 61.69 1xn1 n PRO 54 Cb 0.56 -1.41 -0.09 0.00 -0.02 0.00 0.00 33.50 32.55 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 -0.82 2.45 0.22 -1.23 0.00 -1.26 -0.29 107.32 106.39 1xn1 s GLY 55 Ca 0.00 -1.45 -0.09 0.00 0.00 0.00 0.00 44.72 43.18 1xn1 s GLY 55 CO 0.00 -1.78 1.70 0.00 0.00 0.00 0.00 173.10 173.02 1xn1 h ALA 56 N 1.91 0.76 -1.25 3.20 0.00 -1.93 -0.08 119.26 121.86 1xn1 h ALA 56 Ca -0.35 0.14 0.37 0.00 0.00 0.00 0.00 54.91 55.06 1xn1 h ALA 56 Cb 1.26 0.19 -0.09 0.00 0.00 0.00 0.00 17.79 19.15 1xn1 h ALA 56 CO 0.57 -0.31 0.84 -0.92 0.00 0.00 0.00 179.25 179.43 1xn1 h TYR 57 N 0.26 0.40 -0.10 0.00 3.20 -1.96 0.97 116.97 119.74 1xn1 h TYR 57 Ca 0.33 0.02 0.00 0.00 3.14 0.00 0.00 58.73 62.22 1xn1 h TYR 57 Cb 0.51 -0.11 0.00 0.00 1.54 0.00 0.00 36.73 38.67 1xn1 h TYR 57 CO -0.25 -0.05 0.00 0.39 -1.64 0.00 0.00 178.16 176.61 1xn1 n GLU 58 N -4.48 1.29 -0.04 1.82 4.71 -0.04 -4.29 120.64 119.60 1xn1 n GLU 58 Ca 0.31 -0.45 -0.03 0.00 -0.01 0.00 0.00 57.16 56.98 1xn1 n GLU 58 Cb 1.24 -1.22 -0.03 0.00 -1.01 0.00 0.00 31.44 30.42 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 0.81 0.34 -0.33 -3.67 2.04 0.92 -3.29 117.51 114.33 1xn1 h ILE 59 Ca 0.00 -1.22 0.03 0.00 1.00 0.00 0.00 64.86 64.67 1xn1 h ILE 59 Cb 0.18 0.64 -0.04 0.00 -0.74 0.00 0.00 36.82 36.86 1xn1 h ILE 59 CO 0.00 0.11 -0.20 -2.65 0.00 0.00 0.00 178.15 175.42 1xn1 n PRO 60 N -4.78 -0.15 -0.22 2.37 -0.02 -1.26 -0.34 135.00 130.61 1xn1 n PRO 60 Ca -0.02 1.09 0.02 0.00 -2.02 0.00 0.00 63.50 62.56 1xn1 n PRO 60 Cb 0.10 -1.61 0.13 0.00 -0.02 0.00 0.00 33.50 32.10 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 -0.11 -0.58 2.45 5.85 -1.85 0.17 115.31 121.25 1xn1 h LEU 61 Ca 0.05 0.14 0.05 0.00 0.84 0.00 0.00 57.88 58.96 1xn1 h LEU 61 Cb 0.14 0.22 -0.05 0.00 0.37 0.00 0.00 40.66 41.34 1xn1 h LEU 61 CO -0.31 -0.06 0.31 -0.74 -0.34 0.00 0.00 178.44 177.30 1xn1 h HIS 62 N 0.20 0.57 -0.43 1.25 2.76 -1.09 0.18 115.15 118.58 1xn1 h HIS 62 Ca 0.35 0.02 -0.02 0.00 -2.20 0.00 0.00 60.37 58.52 1xn1 h HIS 62 Cb 0.56 -0.17 -0.02 0.00 1.55 0.00 0.00 27.41 29.33 1xn1 h HIS 62 CO -0.30 0.28 0.21 0.00 -1.30 0.00 0.00 177.93 176.82 1xn1 h ALA 63 N 1.30 0.56 0.28 5.26 0.00 0.15 -0.57 119.26 126.23 1xn1 h ALA 63 Ca 0.25 -0.11 0.00 0.00 0.00 0.00 0.00 54.91 55.05 1xn1 h ALA 63 Cb 0.14 -0.17 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1xn1 h ALA 63 CO -0.16 0.12 -0.30 -0.22 0.00 0.00 0.00 179.25 178.70 1xn1 h LYS 64 N 0.56 -0.59 -0.27 0.00 3.64 0.27 0.42 116.57 120.59 1xn1 h LYS 64 Ca 0.15 0.04 0.07 0.00 -1.27 0.00 0.00 60.65 59.63 1xn1 h LYS 64 Cb 0.12 0.13 -0.08 0.00 -0.41 0.00 0.00 32.23 32.00 1xn1 h LYS 64 CO -0.02 -0.40 -0.28 1.15 -2.27 0.00 0.00 179.45 177.64 1xn1 h THR 65 N -0.62 0.33 0.18 1.00 2.02 -0.49 0.03 112.91 115.37 1xn1 h THR 65 Ca -0.01 0.00 -0.01 0.00 0.77 0.00 0.00 66.41 67.17 1xn1 h THR 65 Cb 0.57 0.33 -0.00 0.00 -1.74 0.00 0.00 68.15 67.31 1xn1 h THR 65 CO -0.07 0.00 -0.10 -0.07 0.37 0.00 0.00 175.52 175.64 1xn1 h LEU 66 N -0.27 -0.26 -0.66 2.58 3.38 -0.84 -2.91 115.31 116.32 1xn1 h LEU 66 Ca 0.14 0.01 0.10 0.00 0.09 0.00 0.00 57.88 58.23 1xn1 h LEU 66 Cb 0.50 0.07 -0.08 0.00 0.09 0.00 0.00 40.66 41.25 1xn1 h LEU 66 CO -0.43 -0.17 0.27 0.00 0.09 0.00 0.00 178.44 178.21 1xn1 h ALA 67 N 0.54 0.89 -0.02 1.53 0.00 0.22 -0.40 119.26 122.01 1xn1 h ALA 67 Ca -0.02 0.08 0.01 0.00 0.00 0.00 0.00 54.91 54.98 1xn1 h ALA 67 Cb 0.22 0.03 -0.00 0.00 0.00 0.00 0.00 17.79 18.05 1xn1 h ALA 67 CO 0.02 -0.16 0.06 0.00 0.00 0.00 0.00 179.25 179.17 1xn1 h ARG 68 N 0.47 0.00 0.00 0.00 3.08 -0.80 0.17 114.38 117.29 1xn1 h ARG 68 Ca 0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.39 1xn1 h ARG 68 Cb 0.42 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.47 1xn1 h ARG 68 CO -0.31 0.00 0.00 1.79 -1.07 0.00 0.00 179.97 180.38 1xn1 h THR 69 N 0.00 0.00 -0.98 2.04 1.35 -0.98 -3.46 112.91 110.88 1xn1 h THR 69 Ca 0.01 -0.27 -0.34 0.00 -0.55 0.00 0.00 66.41 65.26 1xn1 h THR 69 Cb 0.12 1.05 -0.12 0.00 -1.73 0.00 0.00 68.15 67.47 1xn1 h THR 69 CO -0.00 0.00 -0.33 0.61 -0.25 0.00 0.00 175.52 175.55 1xn1 n GLY 70 N -0.16 1.46 0.05 5.82 0.00 0.58 -4.84 105.19 108.10 1xn1 n GLY 70 Ca 0.01 -0.21 0.11 0.00 0.00 0.00 0.00 46.02 45.93 1xn1 n GLY 70 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xn1 n ARG 71 N -2.52 0.59 -4.43 1.61 1.74 -1.26 -4.92 116.66 107.47 1xn1 n ARG 71 Ca -0.17 -0.05 -0.35 0.00 -0.77 0.00 0.00 57.85 56.52 1xn1 n ARG 71 Cb 0.56 -1.65 -0.10 0.00 -1.02 0.00 0.00 32.46 30.25 1xn1 n ARG 71 CO 0.00 0.00 0.00 0.71 -1.52 0.00 0.00 177.63 176.82 1xn1 s TYR 72 N -3.42 3.09 -0.40 -1.55 1.51 -1.26 -4.03 117.35 111.29 1xn1 s TYR 72 Ca -0.04 0.10 0.25 0.00 -1.01 0.00 0.00 57.07 56.37 1xn1 s TYR 72 Cb 0.12 -1.79 0.61 0.00 -0.11 0.00 0.00 41.96 40.79 1xn1 s TYR 72 CO 0.85 0.37 1.70 0.00 -1.11 0.00 0.00 175.55 177.37 1xn1 h ALA 73 N 5.38 1.00 -1.86 3.71 0.00 -0.76 -3.47 119.26 123.27 1xn1 h ALA 73 Ca -0.48 0.00 0.17 0.00 0.00 0.00 0.00 54.91 54.60 1xn1 h ALA 73 Cb 1.19 0.00 -0.18 0.00 0.00 0.00 0.00 17.79 18.80 1xn1 h ALA 73 CO 0.55 0.00 0.65 0.00 0.00 0.00 0.00 179.25 180.45 1xn1 s ALA 74 N -3.27 -1.94 0.14 0.00 0.00 -1.25 -4.19 121.76 111.25 1xn1 s ALA 74 Ca 0.07 1.33 0.09 0.00 0.00 0.00 0.00 51.96 53.44 1xn1 s ALA 74 Cb 0.07 0.07 -0.04 0.00 0.00 0.00 0.00 23.12 23.22 1xn1 s ALA 74 CO 0.63 -0.61 -0.21 0.42 0.00 0.00 0.00 175.76 175.98 1xn1 s ILE 75 N -2.64 1.92 -0.08 0.00 1.01 0.36 -1.35 121.20 120.41 1xn1 s ILE 75 Ca 0.07 -1.76 -0.01 0.00 0.00 0.00 0.00 60.65 58.94 1xn1 s ILE 75 Cb -0.01 -1.80 0.03 0.00 0.01 0.00 0.00 42.46 40.69 1xn1 s ILE 75 CO -0.06 -0.13 -0.03 -0.69 0.00 0.00 0.00 174.94 174.03 1xn1 s VAL 76 N -1.50 0.61 -0.18 2.92 1.01 0.83 0.42 120.40 124.52 1xn1 s VAL 76 Ca 0.13 -0.04 -0.13 0.00 0.00 0.00 0.00 61.98 61.93 1xn1 s VAL 76 Cb -0.08 -0.71 -0.05 0.00 0.00 0.00 0.00 36.38 35.54 1xn1 s VAL 76 CO 0.06 0.29 0.26 -0.83 0.00 0.00 0.00 175.10 174.89 1xn1 s GLY 77 N 1.75 2.15 -0.10 4.51 0.00 -0.31 -0.14 107.32 115.18 1xn1 s GLY 77 Ca 0.03 -0.53 0.00 0.00 0.00 0.00 0.00 44.72 44.22 1xn1 s GLY 77 CO -0.05 0.41 -0.08 0.00 0.00 0.00 0.00 173.10 173.38 1xn1 s ALA 78 N 0.56 1.23 0.17 3.20 0.00 0.15 0.11 121.76 127.17 1xn1 s ALA 78 Ca 0.14 -0.46 -0.23 0.00 0.00 0.00 0.00 51.96 51.41 1xn1 s ALA 78 Cb -0.13 -0.81 0.07 0.00 0.00 0.00 0.00 23.12 22.25 1xn1 s ALA 78 CO 0.03 -0.30 0.63 0.00 0.00 0.00 0.00 175.76 176.12 1xn1 s ALA 79 N 1.50 -1.57 -0.44 0.00 0.00 -0.48 -0.89 121.76 119.89 1xn1 s ALA 79 Ca 0.01 0.42 0.01 0.00 0.00 0.00 0.00 51.96 52.39 1xn1 s ALA 79 Cb -0.13 0.86 0.12 0.00 0.00 0.00 0.00 23.12 23.97 1xn1 s ALA 79 CO -0.05 -0.80 0.19 0.12 0.00 0.00 0.00 175.76 175.22 1xn1 s PHE 80 N -3.74 3.54 -0.72 0.00 5.99 -1.26 -1.52 117.98 120.28 1xn1 s PHE 80 Ca 0.02 -2.84 -0.18 0.00 0.00 0.00 0.00 56.93 53.93 1xn1 s PHE 80 Cb -0.02 -3.03 0.13 0.00 0.00 0.00 0.00 43.02 40.11 1xn1 s PHE 80 CO -0.10 -0.90 0.83 0.08 -0.00 0.00 0.00 175.22 175.13 1xn1 s VAL 81 N 0.57 4.90 0.41 3.12 1.01 0.22 -4.88 120.40 125.75 1xn1 s VAL 81 Ca 0.12 -1.34 -0.01 0.00 0.00 0.00 0.00 61.98 60.76 1xn1 s VAL 81 Cb -0.22 -4.57 -0.02 0.00 0.00 0.00 0.00 36.38 31.57 1xn1 s VAL 81 CO -0.05 -1.22 0.65 -0.63 0.00 0.00 0.00 175.10 173.85 1xn1 s ILE 82 N 2.35 4.70 -0.64 2.22 1.01 -1.26 -4.17 121.20 125.40 1xn1 s ILE 82 Ca 0.18 -0.31 -0.19 0.00 0.00 0.00 0.00 60.65 60.33 1xn1 s ILE 82 Cb -0.17 -3.74 0.11 0.00 0.01 0.00 0.00 42.46 38.67 1xn1 s ILE 82 CO 0.00 -0.56 0.77 -0.62 0.00 0.00 0.00 174.94 174.54 1xn1 s ASP 83 N -4.11 6.25 0.40 3.58 -1.08 -1.26 -4.59 116.67 115.85 1xn1 s ASP 83 Ca 0.44 -1.50 0.17 0.00 -0.52 0.00 0.00 52.55 51.14 1xn1 s ASP 83 Cb -0.10 -2.32 0.92 0.00 -1.46 0.00 0.00 42.92 39.96 1xn1 s ASP 83 CO 0.39 -1.12 1.44 1.23 0.52 0.00 0.00 175.17 177.63 1xn1 h GLY 84 N 10.06 0.00 0.00 2.66 0.00 -1.91 -3.45 103.07 110.44 1xn1 h GLY 84 Ca -0.24 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.09 1xn1 h GLY 84 CO 1.09 0.00 0.00 0.61 0.00 0.00 0.00 176.54 178.24 1xn1 n GLY 85 N -1.27 2.35 0.15 4.60 0.00 -1.26 -4.81 105.19 104.96 1xn1 n GLY 85 Ca -0.01 0.00 -0.10 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 1.48 -4.39 -0.61 5.41 -1.26 -5.03 119.36 112.96 1xn1 n ILE 86 Ca 0.00 0.11 -0.26 0.00 1.00 0.00 0.00 62.75 63.60 1xn1 n ILE 86 Cb 0.00 -2.26 -0.10 0.00 -0.71 0.00 0.00 39.64 36.57 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 -2.82 2.42 -0.07 1.39 1.51 -1.26 -5.10 117.35 113.43 1xn1 s TYR 87 Ca -0.28 -0.31 -0.30 0.00 -1.01 0.00 0.00 57.07 55.18 1xn1 s TYR 87 Cb 0.05 -1.16 -0.05 0.00 -0.11 0.00 0.00 41.96 40.69 1xn1 s TYR 87 CO 0.41 0.55 1.54 1.03 -1.11 0.00 0.00 175.55 177.96 1xn1 s ARG 88 N -2.93 4.21 0.08 -0.62 0.52 -1.26 -4.17 118.95 114.78 1xn1 s ARG 88 Ca 0.24 2.05 -0.07 0.00 -0.52 0.00 0.00 55.73 57.43 1xn1 s ARG 88 Cb -0.08 -3.87 -0.24 0.00 0.52 0.00 0.00 34.95 31.29 1xn1 s ARG 88 CO 0.13 -0.78 1.16 1.12 0.02 0.00 0.00 175.30 176.96 1xn1 h HIS 89 N 8.97 0.65 -0.83 -0.53 2.07 -1.96 -3.37 115.15 120.14 1xn1 h HIS 89 Ca -0.36 -0.43 0.21 0.00 -2.85 0.00 0.00 60.37 56.93 1xn1 h HIS 89 Cb 1.16 -0.04 -0.14 0.00 2.57 0.00 0.00 27.41 30.96 1xn1 h HIS 89 CO 0.85 1.31 0.15 0.38 -3.07 0.00 0.00 177.93 177.54 1xn1 h ASP 90 N 0.15 -0.12 -0.30 3.10 2.03 -1.91 -0.27 116.42 119.10 1xn1 h ASP 90 Ca -0.14 0.19 0.07 0.00 -0.73 0.00 0.00 57.03 56.42 1xn1 h ASP 90 Cb 1.89 0.29 -0.07 0.00 -0.83 0.00 0.00 39.33 40.61 1xn1 h ASP 90 CO 0.21 -0.16 -0.15 -0.26 -1.03 0.00 0.00 179.24 177.85 1xn1 h PHE 91 N 0.18 -0.37 -0.04 4.15 -1.00 -2.00 0.85 116.94 118.70 1xn1 h PHE 91 Ca 0.50 0.03 -0.00 0.00 2.81 0.00 0.00 57.97 61.31 1xn1 h PHE 91 Cb 0.95 0.21 -0.00 0.00 3.61 0.00 0.00 35.95 40.72 1xn1 h PHE 91 CO -0.32 -0.23 0.01 0.28 -1.61 0.00 0.00 178.31 176.44 1xn1 h VAL 92 N -0.11 1.21 -0.54 -0.55 2.07 -1.58 -1.49 116.25 115.26 1xn1 h VAL 92 Ca 0.16 -0.62 0.11 0.00 0.82 0.00 0.00 66.70 67.16 1xn1 h VAL 92 Cb 0.35 1.54 -0.11 0.00 -1.52 0.00 0.00 31.29 31.55 1xn1 h VAL 92 CO -0.37 0.17 -0.23 0.00 0.02 0.00 0.00 177.57 177.16 1xn1 h ALA 93 N 0.77 0.16 0.36 1.67 0.00 -0.18 0.31 119.26 122.36 1xn1 h ALA 93 Ca 0.01 0.19 -0.01 0.00 0.00 0.00 0.00 54.91 55.10 1xn1 h ALA 93 Cb 0.26 0.58 -0.01 0.00 0.00 0.00 0.00 17.79 18.63 1xn1 h ALA 93 CO 0.00 -0.55 -0.24 1.15 0.00 0.00 0.00 179.25 179.61 1xn1 h THR 94 N -0.10 0.49 -0.63 0.00 2.02 0.84 0.32 112.91 115.86 1xn1 h THR 94 Ca 0.25 0.00 0.17 0.00 0.77 0.00 0.00 66.41 67.59 1xn1 h THR 94 Cb 0.49 0.49 -0.03 0.00 -1.74 0.00 0.00 68.15 67.36 1xn1 h THR 94 CO -0.61 0.00 0.44 0.00 0.37 0.00 0.00 175.52 175.72 1xn1 h ALA 95 N 0.00 2.45 0.00 6.16 0.00 -0.15 0.62 119.26 128.34 1xn1 h ALA 95 Ca -0.03 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.85 1xn1 h ALA 95 Cb 0.50 0.02 -0.00 0.00 0.00 0.00 0.00 17.79 18.31 1xn1 h ALA 95 CO 0.02 -0.63 -0.08 0.28 0.00 0.00 0.00 179.25 178.84 1xn1 h VAL 96 N 0.10 1.19 -0.77 0.00 2.07 0.17 0.33 116.25 119.34 1xn1 h VAL 96 Ca 0.30 -1.92 0.02 0.00 0.82 0.00 0.00 66.70 65.92 1xn1 h VAL 96 Cb 1.06 2.28 -0.04 0.00 -1.52 0.00 0.00 31.29 33.07 1xn1 h VAL 96 CO -0.03 0.40 0.51 0.40 0.02 0.00 0.00 177.57 178.87 1xn1 h ILE 97 N -1.00 1.17 -0.26 4.57 5.03 -0.65 1.00 117.51 127.37 1xn1 h ILE 97 Ca -0.02 -0.35 -0.19 0.00 -0.12 0.00 0.00 64.86 64.18 1xn1 h ILE 97 Cb 0.72 0.07 0.00 0.00 -3.03 0.00 0.00 36.82 34.58 1xn1 h ILE 97 CO -0.01 0.19 -0.58 0.78 -0.68 0.00 0.00 178.15 177.84 1xn1 h ASN 98 N 1.01 0.94 0.03 1.72 -0.26 -0.99 -2.60 115.58 115.44 1xn1 h ASN 98 Ca 0.29 -0.52 0.02 0.00 -0.56 0.00 0.00 56.30 55.53 1xn1 h ASN 98 Cb -0.07 -0.27 -0.04 0.00 -1.06 0.00 0.00 38.32 36.88 1xn1 h ASN 98 CO -0.07 1.32 -0.21 1.23 -1.06 0.00 0.00 177.43 178.64 1xn1 h GLY 99 N 0.71 -0.32 1.10 2.83 0.00 0.16 0.29 103.07 107.83 1xn1 h GLY 99 Ca 0.00 0.25 0.01 0.00 0.00 0.00 0.00 47.33 47.58 1xn1 h GLY 99 CO 0.13 -0.19 0.59 -0.33 0.00 0.00 0.00 176.54 176.74 1xn1 h MET 100 N -0.35 1.21 -0.77 4.80 2.86 -0.93 0.20 114.93 121.94 1xn1 h MET 100 Ca 0.05 -0.08 -0.02 0.00 -2.06 0.00 0.00 59.70 57.59 1xn1 h MET 100 Cb 0.41 -0.27 -0.04 0.00 0.06 0.00 0.00 31.60 31.77 1xn1 h MET 100 CO -0.17 0.81 0.41 1.98 1.06 0.00 0.00 176.91 181.00 1xn1 h MET 101 N 1.24 1.08 -0.01 1.72 -1.53 -0.95 0.96 114.93 117.44 1xn1 h MET 101 Ca 0.33 -0.13 -0.00 0.00 -3.44 0.00 0.00 59.70 56.46 1xn1 h MET 101 Cb -0.12 -0.21 -0.00 0.00 -0.55 0.00 0.00 31.60 30.72 1xn1 h MET 101 CO -0.07 0.81 0.00 0.37 0.14 0.00 0.00 176.91 178.16 1xn1 h GLN 102 N 1.09 0.02 -0.72 0.39 4.15 0.14 -2.42 115.11 117.76 1xn1 h GLN 102 Ca 0.27 -0.00 -0.02 0.00 0.77 0.00 0.00 58.65 59.67 1xn1 h GLN 102 Cb 0.05 -0.00 -0.03 0.00 0.21 0.00 0.00 27.48 27.71 1xn1 h GLN 102 CO -0.04 0.28 0.39 0.28 -1.93 0.00 0.00 178.83 177.81 1xn1 h VAL 103 N -0.25 1.22 -0.06 2.39 2.07 -0.37 -0.94 116.25 120.31 1xn1 h VAL 103 Ca 0.00 -0.56 -0.08 0.00 0.82 0.00 0.00 66.70 66.88 1xn1 h VAL 103 Cb 0.27 0.29 -0.01 0.00 -1.52 0.00 0.00 31.29 30.32 1xn1 h VAL 103 CO 0.00 0.25 -0.35 0.06 0.02 0.00 0.00 177.57 177.55 1xn1 h GLN 104 N 0.99 0.12 -0.04 1.57 3.07 -0.79 -0.52 115.11 119.51 1xn1 h GLN 104 Ca 0.25 -0.04 -0.24 0.00 0.09 0.00 0.00 58.65 58.71 1xn1 h GLN 104 Cb 0.05 -0.01 0.01 0.00 0.08 0.00 0.00 27.48 27.61 1xn1 h GLN 104 CO -0.04 0.45 -0.93 -0.07 0.09 0.00 0.00 178.83 178.34 1xn1 h LEU 105 N 0.10 0.74 0.79 0.06 3.38 -1.05 0.22 115.31 119.54 1xn1 h LEU 105 Ca 0.01 -0.56 -0.04 0.00 0.09 0.00 0.00 57.88 57.38 1xn1 h LEU 105 Cb 0.67 -0.22 0.01 0.00 0.09 0.00 0.00 40.66 41.20 1xn1 h LEU 105 CO 0.05 1.35 -0.38 -0.33 0.09 0.00 0.00 178.44 179.22 1xn1 h GLU 106 N 0.35 -1.02 0.00 1.13 5.08 -0.83 -3.14 114.58 116.16 1xn1 h GLU 106 Ca -0.09 0.07 0.00 0.00 -1.00 0.00 0.00 59.36 58.34 1xn1 h GLU 106 Cb 1.56 0.23 0.00 0.00 0.50 0.00 0.00 28.75 31.04 1xn1 h GLU 106 CO 0.17 -0.67 0.00 0.25 -1.00 0.00 0.00 179.01 177.77 1xn1 n THR 107 N -5.50 0.29 -3.51 1.13 -2.24 -0.23 -4.89 114.28 99.32 1xn1 n THR 107 Ca -0.14 0.07 -0.26 0.00 -2.27 0.00 0.00 64.05 61.46 1xn1 n THR 107 Cb 0.43 -0.66 0.00 0.00 -2.10 0.00 0.00 70.33 68.00 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 -1.41 -3.90 -4.44 -0.78 1.02 0.72 -4.94 120.64 106.91 1xn1 n GLU 108 Ca 0.08 0.53 -0.30 0.00 -0.02 0.00 0.00 57.16 57.46 1xn1 n GLU 108 Cb 0.25 -5.29 -0.17 0.00 -0.02 0.00 0.00 31.44 26.21 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 -3.05 1.63 0.55 2.62 1.01 -0.99 -5.04 120.40 117.13 1xn1 s VAL 109 Ca 0.47 -0.71 -0.20 0.00 0.00 0.00 0.00 61.98 61.54 1xn1 s VAL 109 Cb -0.24 -1.48 -0.07 0.00 0.00 0.00 0.00 36.38 34.58 1xn1 s VAL 109 CO 0.58 0.47 0.85 -2.65 0.00 0.00 0.00 175.10 174.34 1xn1 n PRO 110 N 4.25 0.88 -3.42 2.72 -0.02 -1.26 -4.36 135.00 133.79 1xn1 n PRO 110 Ca -0.19 0.33 -0.26 0.00 -2.02 0.00 0.00 63.50 61.37 1xn1 n PRO 110 Cb 0.51 -2.00 -0.11 0.00 -0.02 0.00 0.00 33.50 31.88 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 -1.52 0.04 0.43 -1.45 1.01 -1.25 -0.49 120.40 117.17 1xn1 s VAL 111 Ca 0.71 -1.66 -0.25 0.00 0.00 0.00 0.00 61.98 60.78 1xn1 s VAL 111 Cb -0.46 -1.01 -0.08 0.00 0.00 0.00 0.00 36.38 34.83 1xn1 s VAL 111 CO 0.51 -0.92 1.25 -0.76 0.00 0.00 0.00 175.10 175.18 1xn1 s LEU 112 N 1.01 4.14 -0.27 3.92 1.02 0.17 -4.84 118.68 123.82 1xn1 s LEU 112 Ca 0.20 2.52 -0.07 0.00 0.02 0.00 0.00 54.13 56.80 1xn1 s LEU 112 Cb -0.17 -4.03 -0.00 0.00 0.02 0.00 0.00 46.19 42.00 1xn1 s LEU 112 CO -0.03 -0.89 0.06 -0.55 0.02 0.00 0.00 176.35 174.97 1xn1 s SER 113 N -0.98 5.01 -0.27 2.29 0.15 -1.26 -1.16 113.70 117.48 1xn1 s SER 113 Ca 0.60 -0.53 0.08 0.00 0.70 0.00 0.00 55.95 56.80 1xn1 s SER 113 Cb -0.35 -1.87 0.45 0.00 -1.71 0.00 0.00 66.02 62.54 1xn1 s SER 113 CO 0.43 -0.12 1.19 0.52 1.20 0.00 0.00 173.24 176.46 1xn1 n VAL 114 N 4.87 2.44 -2.79 4.45 0.31 0.29 -4.84 118.33 123.06 1xn1 n VAL 114 Ca -0.15 -4.00 -0.43 0.00 -0.01 0.00 0.00 64.34 59.75 1xn1 n VAL 114 Cb 0.49 -0.92 0.01 0.00 -0.91 0.00 0.00 33.84 32.51 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 -0.78 5.13 -2.70 2.52 0.31 -1.17 -1.38 118.33 120.26 1xn1 n VAL 115 Ca 0.38 -5.52 -0.34 0.00 -0.01 0.00 0.00 64.34 58.85 1xn1 n VAL 115 Cb 0.91 -2.12 -0.06 0.00 -0.91 0.00 0.00 33.84 31.67 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 -2.19 4.00 -0.24 7.52 2.01 -0.57 -4.78 118.68 124.43 1xn1 s LEU 116 Ca 0.34 1.82 -0.01 0.00 0.01 0.00 0.00 54.13 56.30 1xn1 s LEU 116 Cb 0.07 -4.42 0.07 0.00 0.01 0.00 0.00 46.19 41.92 1xn1 s LEU 116 CO 0.07 -0.45 0.01 -0.89 1.01 0.00 0.00 176.35 176.10 1xn1 s THR 117 N -1.97 1.07 0.56 5.49 2.01 -1.26 -0.61 115.64 120.92 1xn1 s THR 117 Ca 0.61 -1.07 -0.17 0.00 0.31 0.00 0.00 61.69 61.37 1xn1 s THR 117 Cb -0.14 -1.54 -0.05 0.00 0.01 0.00 0.00 72.50 70.78 1xn1 s THR 117 CO 0.18 -0.28 1.04 -2.16 -0.69 0.00 0.00 174.62 172.72 1xn1 s PRO 118 N 1.58 3.51 0.31 4.92 0.04 -1.26 -4.94 135.00 139.17 1xn1 s PRO 118 Ca -0.00 1.22 0.03 0.00 0.04 0.00 0.00 61.00 62.29 1xn1 s PRO 118 Cb -0.18 -2.06 0.52 0.00 0.04 0.00 0.00 34.50 32.82 1xn1 s PRO 118 CO -0.11 -0.65 1.83 0.45 0.04 0.00 0.00 177.00 178.56 1xn1 h HIS 119 N 0.79 0.61 -3.51 0.56 3.86 -2.00 -3.44 115.15 112.02 1xn1 h HIS 119 Ca -0.48 -0.07 -0.15 0.00 -1.16 0.00 0.00 60.37 58.51 1xn1 h HIS 119 Cb 1.22 -0.17 -0.21 0.00 1.06 0.00 0.00 27.41 29.30 1xn1 h HIS 119 CO 0.59 0.60 -0.50 -1.01 0.86 0.00 0.00 177.93 178.47 1xn1 s HIS 120 N -4.93 0.03 -0.30 2.45 3.76 -1.26 -5.01 115.29 110.03 1xn1 s HIS 120 Ca -0.08 -0.10 -0.08 0.00 -0.15 0.00 0.00 55.06 54.65 1xn1 s HIS 120 Cb 0.15 -0.04 0.19 0.00 1.11 0.00 0.00 32.58 33.98 1xn1 s HIS 120 CO 0.78 -0.27 0.94 0.12 -0.85 0.00 0.00 174.74 175.46 1xn1 s PHE 121 N -1.26 -0.79 -0.10 1.40 5.36 -1.26 -5.06 117.98 116.25 1xn1 s PHE 121 Ca -0.14 0.58 0.01 0.00 -0.96 0.00 0.00 56.93 56.42 1xn1 s PHE 121 Cb -0.07 0.18 -0.02 0.00 -0.34 0.00 0.00 43.02 42.77 1xn1 s PHE 121 CO 0.01 -0.45 -0.11 -1.01 -1.46 0.00 0.00 175.22 172.20 1xn1 s HIS 121 N 2.93 2.83 -0.78 10.12 3.76 -1.26 -4.77 115.29 128.12 1xn1 s HIS 121 Ca 0.17 -0.36 -0.24 0.00 -0.15 0.00 0.00 55.06 54.48 1xn1 s HIS 121 Cb -0.06 -1.78 -0.16 0.00 1.11 0.00 0.00 32.58 31.69 1xn1 s HIS 121 CO -0.20 0.00 2.39 -1.91 -0.85 0.00 0.00 174.74 174.17 1xn1 n GLU 121 N 3.00 0.54 -4.15 1.40 4.07 -1.26 -4.67 120.64 119.56 1xn1 n GLU 121 Ca -0.18 -0.56 -0.11 0.00 -0.06 0.00 0.00 57.16 56.25 1xn1 n GLU 121 Cb 0.53 -3.19 -0.10 0.00 -0.06 0.00 0.00 31.44 28.61 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 9.48 1.04 0.08 4.31 1.04 -1.26 -5.04 113.70 123.35 1xn1 s SER 121 Ca 1.01 -0.94 -0.34 0.00 0.48 0.00 0.00 55.95 56.17 1xn1 s SER 121 Cb -0.28 0.09 -0.18 0.00 0.10 0.00 0.00 66.02 65.75 1xn1 s SER 121 CO 0.20 -0.44 1.61 0.50 0.98 0.00 0.00 173.24 176.09 1xn1 h LYS 122 N 3.22 -0.94 -0.64 4.02 3.64 -2.00 -1.10 116.57 122.78 1xn1 h LYS 122 Ca -0.35 0.06 0.13 0.00 -1.27 0.00 0.00 60.65 59.22 1xn1 h LYS 122 Cb 1.17 0.21 -0.12 0.00 -0.41 0.00 0.00 32.23 33.08 1xn1 h LYS 122 CO 0.61 -0.62 -0.15 0.93 -2.27 0.00 0.00 179.45 177.95 1xn1 h GLU 123 N -0.97 0.01 0.88 1.90 3.07 -1.97 -0.90 114.58 116.59 1xn1 h GLU 123 Ca -0.08 -0.00 -0.04 0.00 -0.50 0.00 0.00 59.36 58.73 1xn1 h GLU 123 Cb 0.78 -0.00 0.01 0.00 -0.84 0.00 0.00 28.75 28.69 1xn1 h GLU 123 CO 0.10 0.00 -0.42 0.45 -1.40 0.00 0.00 179.01 177.74 1xn1 h HIS 124 N 0.01 -1.09 -0.73 4.33 3.86 -1.80 -1.89 115.15 117.82 1xn1 h HIS 124 Ca 0.31 -0.03 0.15 0.00 -1.16 0.00 0.00 60.37 59.64 1xn1 h HIS 124 Cb 0.47 0.36 -0.10 0.00 1.06 0.00 0.00 27.41 29.20 1xn1 h HIS 124 CO -0.51 -0.68 0.25 1.25 0.86 0.00 0.00 177.93 179.10 1xn1 h HIS 125 N -1.28 0.41 0.14 2.45 6.17 -0.93 -1.57 115.15 120.55 1xn1 h HIS 125 Ca -0.12 0.04 -0.01 0.00 0.71 0.00 0.00 60.37 60.99 1xn1 h HIS 125 Cb 0.91 -0.07 0.00 0.00 2.52 0.00 0.00 27.41 30.77 1xn1 h HIS 125 CO -0.00 0.01 -0.07 -0.44 0.71 0.00 0.00 177.93 178.14 1xn1 h ASP 126 N 0.37 -0.16 -0.77 3.26 3.32 -1.17 0.17 116.42 121.42 1xn1 h ASP 126 Ca 0.41 -0.13 0.15 0.00 0.02 0.00 0.00 57.03 57.48 1xn1 h ASP 126 Cb 0.65 0.04 -0.10 0.00 0.22 0.00 0.00 39.33 40.14 1xn1 h ASP 126 CO -0.44 0.03 0.30 0.15 -1.72 0.00 0.00 179.24 177.57 1xn1 h PHE 127 N -0.36 0.51 0.04 4.55 3.57 -0.56 0.19 116.94 124.88 1xn1 h PHE 127 Ca -0.02 0.04 -0.24 0.00 3.53 0.00 0.00 57.97 61.28 1xn1 h PHE 127 Cb 0.28 -0.11 -0.02 0.00 2.79 0.00 0.00 35.95 38.89 1xn1 h PHE 127 CO -0.02 0.04 -1.15 0.74 -2.23 0.00 0.00 178.31 175.69 1xn1 h PHE 128 N 0.43 0.16 -0.88 0.41 -1.00 -1.22 -0.36 116.94 114.47 1xn1 h PHE 128 Ca 0.43 -0.12 0.03 0.00 2.81 0.00 0.00 57.97 61.12 1xn1 h PHE 128 Cb 0.69 -0.01 -0.05 0.00 3.61 0.00 0.00 35.95 40.19 1xn1 h PHE 128 CO -0.17 1.10 0.58 1.25 -1.61 0.00 0.00 178.31 179.46 1xn1 h HIS 129 N 0.02 1.08 0.06 -0.55 2.76 0.36 0.21 115.15 119.09 1xn1 h HIS 129 Ca -0.08 0.03 -0.27 0.00 -2.20 0.00 0.00 60.37 57.85 1xn1 h HIS 129 Cb 1.86 -0.36 0.02 0.00 1.55 0.00 0.00 27.41 30.47 1xn1 h HIS 129 CO 0.02 0.64 -1.11 0.00 -1.30 0.00 0.00 177.93 176.19 1xn1 h ALA 130 N 1.47 0.15 -0.00 5.26 0.00 -0.62 -3.34 119.26 122.17 1xn1 h ALA 130 Ca 0.34 -0.75 -0.00 0.00 0.00 0.00 0.00 54.91 54.51 1xn1 h ALA 130 Cb -0.02 0.05 -0.00 0.00 0.00 0.00 0.00 17.79 17.82 1xn1 h ALA 130 CO -0.10 0.75 -0.01 1.25 0.00 0.00 0.00 179.25 181.15 1xn1 h HIS 131 N 0.28 0.02 -0.61 0.00 6.17 -0.27 -2.97 115.15 117.77 1xn1 h HIS 131 Ca -0.14 -0.01 0.18 0.00 0.71 0.00 0.00 60.37 61.11 1xn1 h HIS 131 Cb 1.77 -0.00 -0.02 0.00 2.52 0.00 0.00 27.41 31.67 1xn1 h HIS 131 CO 0.09 0.56 0.66 0.74 0.71 0.00 0.00 177.93 180.69 1xn1 h PHE 132 N -0.53 0.00 0.01 5.26 -1.00 -0.76 1.63 116.94 121.54 1xn1 h PHE 132 Ca 0.00 0.00 -0.00 0.00 2.81 0.00 0.00 57.97 60.78 1xn1 h PHE 132 Cb 0.56 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.12 1xn1 h PHE 132 CO 0.12 0.00 -0.00 -0.22 -1.61 0.00 0.00 178.31 176.59 1xn1 h LYS 133 N 0.00 -0.01 0.62 1.51 3.64 -1.64 0.37 116.57 121.06 1xn1 h LYS 133 Ca 0.29 0.00 -0.03 0.00 -1.27 0.00 0.00 60.65 59.64 1xn1 h LYS 133 Cb 1.60 0.00 0.01 0.00 -0.41 0.00 0.00 32.23 33.43 1xn1 h LYS 133 CO -0.00 0.07 -0.30 0.28 -2.27 0.00 0.00 179.45 177.23 1xn1 h VAL 134 N -0.10 0.33 -0.92 2.00 2.07 0.22 -2.49 116.25 117.36 1xn1 h VAL 134 Ca -0.00 -0.17 0.23 0.00 0.82 0.00 0.00 66.70 67.58 1xn1 h VAL 134 Cb 0.09 0.39 -0.06 0.00 -1.52 0.00 0.00 31.29 30.20 1xn1 h VAL 134 CO 0.00 0.02 0.63 0.11 0.02 0.00 0.00 177.57 178.35 1xn1 h LYS 135 N -0.96 0.25 -0.32 1.57 1.79 -0.56 0.22 116.57 118.56 1xn1 h LYS 135 Ca -0.09 -0.01 -0.11 0.00 -2.18 0.00 0.00 60.65 58.26 1xn1 h LYS 135 Cb 0.68 -0.06 -0.01 0.00 -1.58 0.00 0.00 32.23 31.26 1xn1 h LYS 135 CO 0.14 0.16 -0.24 0.78 -1.08 0.00 0.00 179.45 179.21 1xn1 h GLY 136 N 0.25 0.68 0.89 3.86 0.00 0.09 -1.49 103.07 107.35 1xn1 h GLY 136 Ca 0.47 -0.57 -0.07 0.00 0.00 0.00 0.00 47.33 47.17 1xn1 h GLY 136 CO -0.13 0.52 -0.07 -2.08 0.00 0.00 0.00 176.54 174.78 1xn1 h VAL 137 N 0.55 1.28 -0.02 4.60 2.07 -0.16 -1.18 116.25 123.39 1xn1 h VAL 137 Ca 0.08 -1.11 0.02 0.00 0.82 0.00 0.00 66.70 66.50 1xn1 h VAL 137 Cb 0.71 1.39 -0.02 0.00 -1.52 0.00 0.00 31.29 31.85 1xn1 h VAL 137 CO 0.05 0.36 -0.08 -0.33 0.02 0.00 0.00 177.57 177.59 1xn1 h GLU 138 N 0.34 -0.13 -0.98 1.57 5.08 -1.23 -0.81 114.58 118.42 1xn1 h GLU 138 Ca 0.08 0.01 0.12 0.00 -1.00 0.00 0.00 59.36 58.56 1xn1 h GLU 138 Cb 0.56 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 29.76 1xn1 h GLU 138 CO 0.03 -0.09 0.62 0.00 -1.00 0.00 0.00 179.01 178.57 1xn1 h ALA 139 N 0.86 1.56 -0.33 3.43 0.00 -1.20 0.32 119.26 123.90 1xn1 h ALA 139 Ca 0.04 0.02 0.02 0.00 0.00 0.00 0.00 54.91 54.98 1xn1 h ALA 139 Cb 0.19 -0.21 -0.03 0.00 0.00 0.00 0.00 17.79 17.75 1xn1 h ALA 139 CO -0.10 0.21 0.17 0.00 0.00 0.00 0.00 179.25 179.53 1xn1 h ALA 140 N 1.54 0.40 -0.14 0.00 0.00 0.07 0.55 119.26 121.68 1xn1 h ALA 140 Ca 0.48 0.00 -0.04 0.00 0.00 0.00 0.00 54.91 55.36 1xn1 h ALA 140 Cb 0.49 -0.07 -0.00 0.00 0.00 0.00 0.00 17.79 18.20 1xn1 h ALA 140 CO -0.24 -0.20 -0.05 0.45 0.00 0.00 0.00 179.25 179.21 1xn1 h HIS 141 N 0.36 0.33 -0.92 0.00 -0.00 0.17 -2.53 115.15 112.56 1xn1 h HIS 141 Ca 0.13 -0.07 0.19 0.00 -0.00 0.00 0.00 60.37 60.62 1xn1 h HIS 141 Cb 0.03 -0.08 -0.07 0.00 -0.00 0.00 0.00 27.41 27.29 1xn1 h HIS 141 CO -0.09 0.59 0.60 0.00 -0.00 0.00 0.00 177.93 179.03 1xn1 h ALA 142 N 0.69 2.07 0.67 2.45 0.00 -0.14 0.30 119.26 125.30 1xn1 h ALA 142 Ca 0.03 0.03 -0.03 0.00 0.00 0.00 0.00 54.91 54.94 1xn1 h ALA 142 Cb 0.49 -0.05 0.01 0.00 0.00 0.00 0.00 17.79 18.24 1xn1 h ALA 142 CO 0.02 -0.36 -0.32 0.00 0.00 0.00 0.00 179.25 178.58 1xn1 h ALA 143 N 1.61 -0.94 -0.99 0.00 0.00 -0.68 0.61 119.26 118.88 1xn1 h ALA 143 Ca 0.49 -0.20 0.18 0.00 0.00 0.00 0.00 54.91 55.38 1xn1 h ALA 143 Cb 1.06 0.35 -0.10 0.00 0.00 0.00 0.00 17.79 19.10 1xn1 h ALA 143 CO -0.22 -0.87 0.59 -0.07 0.00 0.00 0.00 179.25 178.68 1xn1 h LEU 144 N -1.19 0.77 0.00 0.00 3.38 -0.93 0.60 115.31 117.93 1xn1 h LEU 144 Ca -0.09 0.09 0.00 0.00 0.09 0.00 0.00 57.88 57.97 1xn1 h LEU 144 Cb 0.69 -0.04 0.00 0.00 0.09 0.00 0.00 40.66 41.40 1xn1 h LEU 144 CO 0.15 0.29 0.00 1.67 0.09 0.00 0.00 178.44 180.64 1xn1 n GLN 145 N -4.77 0.00 -0.33 1.13 7.27 1.00 -1.45 117.38 120.22 1xn1 n GLN 145 Ca 0.22 0.20 0.15 0.00 0.07 0.00 0.00 57.00 57.64 1xn1 n GLN 145 Cb 0.54 -1.16 0.35 0.00 2.41 0.00 0.00 30.24 32.37 1xn1 n GLN 145 CO 0.00 0.00 0.00 0.97 0.07 0.00 0.00 177.06 178.10 1xn1 h ILE 146 N 0.00 0.56 0.92 1.69 6.09 -0.68 0.47 117.51 126.57 1xn1 h ILE 146 Ca 0.00 -0.20 -0.05 0.00 -1.37 0.00 0.00 64.86 63.25 1xn1 h ILE 146 Cb 0.00 -0.06 0.01 0.00 0.47 0.00 0.00 36.82 37.24 1xn1 h ILE 146 CO 0.00 0.10 -0.44 0.58 -3.07 0.00 0.00 178.15 175.32 1xn1 h VAL 147 N 0.57 0.00 -0.78 2.19 2.07 -0.93 0.15 116.25 119.52 1xn1 h VAL 147 Ca 0.60 -0.05 0.14 0.00 0.82 0.00 0.00 66.70 68.21 1xn1 h VAL 147 Cb 1.09 0.00 -0.09 0.00 -1.52 0.00 0.00 31.29 30.77 1xn1 h VAL 147 CO -0.47 0.00 0.35 -1.28 0.02 0.00 0.00 177.57 176.19 1xn1 h SER 148 N -1.29 0.37 -0.06 0.57 0.87 -0.20 -0.70 113.55 113.11 1xn1 h SER 148 Ca -0.13 0.10 -0.00 0.00 -1.23 0.00 0.00 61.79 60.53 1xn1 h SER 148 Cb 0.95 0.05 -0.00 0.00 -0.44 0.00 0.00 62.40 62.96 1xn1 h SER 148 CO 0.21 0.16 0.03 -0.08 -0.53 0.00 0.00 176.83 176.62 1xn1 h GLU 149 N 0.51 0.09 -0.24 2.24 4.57 0.10 -0.25 114.58 121.59 1xn1 h GLU 149 Ca 0.42 -0.01 0.00 0.00 -1.18 0.00 0.00 59.36 58.60 1xn1 h GLU 149 Cb 0.61 -0.02 -0.01 0.00 -0.16 0.00 0.00 28.75 29.17 1xn1 h GLU 149 CO -0.38 0.14 0.16 0.00 -1.18 0.00 0.00 179.01 177.76 1xn1 h ARG 150 N 0.01 0.32 -0.54 1.92 3.08 -0.02 -1.15 114.38 118.00 1xn1 h ARG 150 Ca 0.02 -0.02 -0.06 0.00 0.07 0.00 0.00 59.98 59.99 1xn1 h ARG 150 Cb 0.08 -0.07 -0.02 0.00 0.08 0.00 0.00 29.97 30.04 1xn1 h ARG 150 CO -0.00 0.21 0.10 1.03 -1.07 0.00 0.00 179.97 180.23 1xn1 h SER 151 N 0.32 0.86 0.04 7.04 0.87 -0.12 -1.62 113.55 120.94 1xn1 h SER 151 Ca 0.09 -0.26 -0.00 0.00 -1.23 0.00 0.00 61.79 60.39 1xn1 h SER 151 Cb -0.03 -0.23 0.00 0.00 -0.44 0.00 0.00 62.40 61.70 1xn1 h SER 151 CO -0.02 0.89 -0.02 -0.09 -0.53 0.00 0.00 176.83 177.07 1xn1 h ARG 152 N 0.78 -0.05 -0.16 2.24 2.43 0.07 -2.47 114.38 117.23 1xn1 h ARG 152 Ca 0.17 0.00 0.03 0.00 -0.81 0.00 0.00 59.98 59.37 1xn1 h ARG 152 Cb 0.40 0.01 -0.01 0.00 -0.42 0.00 0.00 29.97 29.95 1xn1 h ARG 152 CO 0.01 0.09 0.11 0.82 -1.51 0.00 0.00 179.97 179.48 1xn1 h ILE 153 N -0.17 0.97 0.82 1.20 2.04 -1.21 -2.52 117.51 118.63 1xn1 h ILE 153 Ca -0.01 -0.03 -0.04 0.00 1.00 0.00 0.00 64.86 65.78 1xn1 h ILE 153 Cb 0.16 0.87 0.01 0.00 -0.74 0.00 0.00 36.82 37.12 1xn1 h ILE 153 CO 0.01 0.02 -0.39 0.00 0.00 0.00 0.00 178.15 177.78 1xn1 h ALA 154 N 1.91 -1.10 0.00 1.87 0.00 -0.84 -3.51 119.26 117.59 1xn1 h ALA 154 Ca 0.07 -0.25 0.00 0.00 0.00 0.00 0.00 54.91 54.73 1xn1 h ALA 154 Cb 0.17 0.42 0.00 0.00 0.00 0.00 0.00 17.79 18.38 1xn1 h ALA 154 CO -0.01 -1.07 0.00 0.00 0.00 0.00 0.00 179.25 178.18