#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1xtb h ALA 2 N 0.00 -1.04 -0.58 0.00 0.00 -1.95 -3.09 119.26 112.60 1xtb h ALA 2 Ca 0.00 -0.14 0.11 0.00 0.00 0.00 0.00 54.91 54.88 1xtb h ALA 2 Cb 0.00 0.82 -0.11 0.00 0.00 0.00 0.00 17.79 18.50 1xtb h ALA 2 CO 0.00 -1.13 -0.31 1.25 0.00 0.00 0.00 179.25 179.05 1xtb h LEU 3 N -0.82 -1.08 -1.33 0.00 6.46 -1.87 0.56 115.31 117.22 1xtb h LEU 3 Ca -0.03 0.22 0.00 0.00 -0.12 0.00 0.00 57.88 57.95 1xtb h LEU 3 Cb 0.77 0.55 0.00 0.00 -0.73 0.00 0.00 40.66 41.25 1xtb h LEU 3 CO -0.20 -0.30 0.00 0.71 -0.62 0.00 0.00 178.44 178.04 1xtb h THR 4 N -0.15 0.00 0.00 1.05 1.35 -1.94 -1.12 112.91 112.09 1xtb h THR 4 Ca 0.24 -0.07 -0.06 0.00 -0.55 0.00 0.00 66.41 65.97 1xtb h THR 4 Cb 0.54 0.64 -0.01 0.00 -1.73 0.00 0.00 68.15 67.59 1xtb h THR 4 CO -0.66 0.00 -1.43 0.54 -0.25 0.00 0.00 175.52 173.72 1xtb n ARG 5 N -2.31 0.63 -1.75 4.72 1.74 0.13 -4.82 116.66 115.00 1xtb n ARG 5 Ca -0.01 0.06 -0.42 0.00 -0.77 0.00 0.00 57.85 56.72 1xtb n ARG 5 Cb 0.09 -1.73 -0.03 0.00 -1.02 0.00 0.00 32.46 29.77 1xtb n ARG 5 CO 0.00 0.00 0.00 1.21 -1.52 0.00 0.00 177.63 177.32 1xtb s ASN 6 N -5.27 6.46 0.35 0.55 3.84 -0.43 -4.91 114.94 115.53 1xtb s ASN 6 Ca -0.03 2.71 0.04 0.00 0.21 0.00 0.00 52.86 55.78 1xtb s ASN 6 Cb 0.10 -2.56 0.65 0.00 -0.55 0.00 0.00 41.25 38.88 1xtb s ASN 6 CO 0.83 -0.99 1.93 1.55 -2.79 0.00 0.00 177.10 177.63 1xtb h PRO 7 N 8.67 0.59 -0.43 0.43 0.13 -1.91 -1.40 132.00 138.07 1xtb h PRO 7 Ca -0.46 -0.09 -0.08 0.00 -0.87 0.00 0.00 66.00 64.50 1xtb h PRO 7 Cb 1.22 -0.10 -0.02 0.00 0.13 0.00 0.00 31.00 32.22 1xtb h PRO 7 CO 0.94 0.53 -0.07 1.96 -0.23 0.00 0.00 178.00 181.13 1xtb h GLN 8 N 0.58 0.75 -0.19 0.86 7.50 -1.94 -0.46 115.11 122.20 1xtb h GLN 8 Ca 0.14 -0.23 -0.04 0.00 0.50 0.00 0.00 58.65 59.02 1xtb h GLN 8 Cb 0.19 -0.07 -0.01 0.00 0.05 0.00 0.00 27.48 27.64 1xtb h GLN 8 CO -0.01 0.81 -0.04 0.35 -1.50 0.00 0.00 178.83 178.44 1xtb h PHE 9 N 0.68 0.41 -0.85 2.96 3.57 -1.66 -1.97 116.94 120.09 1xtb h PHE 9 Ca 0.12 -0.08 -0.01 0.00 3.53 0.00 0.00 57.97 61.53 1xtb h PHE 9 Cb 0.53 -0.10 -0.04 0.00 2.79 0.00 0.00 35.95 39.13 1xtb h PHE 9 CO 0.03 0.61 0.49 1.96 -2.23 0.00 0.00 178.31 179.16 1xtb h GLN 10 N 0.09 1.16 -0.59 1.11 4.20 -1.09 0.09 115.11 120.08 1xtb h GLN 10 Ca 0.05 -0.12 -0.02 0.00 0.06 0.00 0.00 58.65 58.62 1xtb h GLN 10 Cb 0.47 -0.24 -0.03 0.00 0.30 0.00 0.00 27.48 27.99 1xtb h GLN 10 CO 0.02 0.83 0.28 -0.22 -0.67 0.00 0.00 178.83 179.07 1xtb h LYS 11 N 1.17 0.86 -0.38 1.46 3.64 -1.01 -0.33 116.57 121.98 1xtb h LYS 11 Ca 0.30 -0.13 -0.02 0.00 -1.27 0.00 0.00 60.65 59.53 1xtb h LYS 11 Cb -0.01 -0.15 -0.02 0.00 -0.41 0.00 0.00 32.23 31.64 1xtb h LYS 11 CO -0.05 0.70 0.17 1.25 -2.27 0.00 0.00 179.45 179.24 1xtb h LEU 12 N 0.81 0.52 -0.49 5.20 7.12 -0.84 -1.57 115.31 126.06 1xtb h LEU 12 Ca 0.20 -0.15 -0.10 0.00 0.13 0.00 0.00 57.88 57.96 1xtb h LEU 12 Cb 0.13 -0.13 -0.02 0.00 -0.53 0.00 0.00 40.66 40.11 1xtb h LEU 12 CO -0.02 0.52 -0.10 1.56 -0.13 0.00 0.00 178.44 180.27 1xtb h GLN 13 N 0.47 0.93 -0.76 1.25 4.20 -0.76 -2.01 115.11 118.44 1xtb h GLN 13 Ca 0.13 -0.34 -0.03 0.00 0.06 0.00 0.00 58.65 58.46 1xtb h GLN 13 Cb 0.16 -0.06 -0.03 0.00 0.30 0.00 0.00 27.48 27.85 1xtb h GLN 13 CO -0.01 1.00 0.35 0.37 -0.67 0.00 0.00 178.83 179.87 1xtb h GLN 14 N 0.78 1.10 -0.55 1.46 5.75 -0.95 -1.50 115.11 121.20 1xtb h GLN 14 Ca 0.13 -0.17 -0.00 0.00 -0.15 0.00 0.00 58.65 58.46 1xtb h GLN 14 Cb 0.65 -0.19 -0.03 0.00 1.07 0.00 0.00 27.48 28.98 1xtb h GLN 14 CO 0.04 0.86 0.34 2.35 -2.65 0.00 0.00 178.83 179.77 1xtb h TRP 15 N 1.07 0.71 -0.75 3.99 7.01 -1.14 -2.35 115.95 124.49 1xtb h TRP 15 Ca 0.26 0.00 0.00 0.00 2.11 0.00 0.00 58.89 61.26 1xtb h TRP 15 Cb 0.14 -0.24 -0.04 0.00 -2.10 0.00 0.00 29.16 26.93 1xtb h TRP 15 CO 0.01 0.48 0.47 1.25 -2.79 0.00 0.00 178.44 177.86 1xtb h HIS 16 N 0.74 0.97 -0.16 2.65 2.76 -0.81 0.19 115.15 121.49 1xtb h HIS 16 Ca 0.20 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.35 1xtb h HIS 16 Cb -0.03 -0.32 -0.01 0.00 1.55 0.00 0.00 27.41 28.60 1xtb h HIS 16 CO -0.03 0.63 0.01 0.00 -1.30 0.00 0.00 177.93 177.24 1xtb h ARG 17 N 1.02 0.22 0.11 5.26 3.08 -0.93 0.48 114.38 123.61 1xtb h ARG 17 Ca 0.27 -0.03 -0.33 0.00 0.07 0.00 0.00 59.98 59.96 1xtb h ARG 17 Cb -0.07 -0.04 -0.02 0.00 0.08 0.00 0.00 29.97 29.92 1xtb h ARG 17 CO -0.05 0.24 -1.74 0.93 -1.07 0.00 0.00 179.97 178.28 1xtb h GLU 18 N 0.22 0.22 0.00 0.04 5.08 -0.81 -3.42 114.58 115.92 1xtb h GLU 18 Ca 0.05 -0.38 0.00 0.00 -1.00 0.00 0.00 59.36 58.03 1xtb h GLU 18 Cb 0.14 0.14 0.00 0.00 0.50 0.00 0.00 28.75 29.54 1xtb h GLU 18 CO 0.00 1.05 0.00 0.72 -1.00 0.00 0.00 179.01 179.78 1xtb n HIS 19 N -3.40 0.00 -0.19 4.33 8.25 0.60 -4.86 115.22 119.95 1xtb n HIS 19 Ca -0.22 0.00 -0.02 0.00 -0.26 0.00 0.00 57.72 57.22 1xtb n HIS 19 Cb 1.05 0.00 0.05 0.00 1.12 0.00 0.00 29.99 32.21 1xtb n HIS 19 CO 0.00 0.00 0.00 0.78 0.64 0.00 0.00 176.34 177.76 1xtb h GLY 20 N 0.00 0.39 2.00 -1.41 0.00 -0.15 -0.73 103.07 103.18 1xtb h GLY 20 Ca 0.00 0.21 0.00 0.00 0.00 0.00 0.00 47.33 47.54 1xtb h GLY 20 CO 0.00 -0.22 0.00 1.76 0.00 0.00 0.00 176.54 178.08 1xtb h SER 21 N -0.01 0.00 -0.19 0.19 0.02 -1.89 -3.20 113.55 108.47 1xtb h SER 21 Ca 0.28 0.00 -0.04 0.00 -0.84 0.00 0.00 61.79 61.19 1xtb h SER 21 Cb 0.44 0.00 -0.01 0.00 0.14 0.00 0.00 62.40 62.97 1xtb h SER 21 CO -0.60 0.00 -0.03 -0.33 -1.14 0.00 0.00 176.83 174.73 1xtb h GLU 22 N 0.00 0.34 -6.13 3.45 5.08 -1.47 -3.45 114.58 112.41 1xtb h GLU 22 Ca 0.00 -0.12 -0.75 0.00 -1.00 0.00 0.00 59.36 57.49 1xtb h GLU 22 Cb 0.53 -0.02 0.04 0.00 0.50 0.00 0.00 28.75 29.79 1xtb h GLU 22 CO 0.00 0.58 0.45 1.28 -1.00 0.00 0.00 179.01 180.33 1xtb n LEU 23 N -4.67 1.25 -3.59 1.33 4.77 -1.19 -4.97 117.00 109.93 1xtb n LEU 23 Ca -0.05 1.13 -0.24 0.00 -0.03 0.00 0.00 56.01 56.82 1xtb n LEU 23 Cb 0.25 -1.06 -0.16 0.00 -2.33 0.00 0.00 43.42 40.12 1xtb n LEU 23 CO 0.37 -1.15 -0.31 0.21 -1.33 0.00 0.00 177.39 175.18 1xtb s ASN 24 N 1.24 2.12 0.22 -1.43 3.84 -1.26 -5.05 114.94 114.62 1xtb s ASN 24 Ca 0.92 -0.51 -0.10 0.00 0.21 0.00 0.00 52.86 53.37 1xtb s ASN 24 Cb -1.14 -0.12 0.32 0.00 -0.55 0.00 0.00 41.25 39.77 1xtb s ASN 24 CO 0.58 -0.34 1.64 -0.07 -2.79 0.00 0.00 177.10 176.12 1xtb h LEU 25 N 8.40 -0.41 -0.75 3.21 3.38 -1.90 -0.27 115.31 126.98 1xtb h LEU 25 Ca -0.15 0.18 0.06 0.00 0.09 0.00 0.00 57.88 58.06 1xtb h LEU 25 Cb 1.15 0.34 -0.06 0.00 0.09 0.00 0.00 40.66 42.18 1xtb h LEU 25 CO 0.28 -0.17 0.44 -0.09 0.09 0.00 0.00 178.44 178.99 1xtb h ARG 26 N 0.07 0.78 -0.51 1.13 2.43 -1.93 -1.52 114.38 114.83 1xtb h ARG 26 Ca 0.35 -0.05 -0.11 0.00 -0.81 0.00 0.00 59.98 59.36 1xtb h ARG 26 Cb 0.57 -0.18 -0.02 0.00 -0.42 0.00 0.00 29.97 29.93 1xtb h ARG 26 CO -0.62 0.51 -0.10 1.25 -1.51 0.00 0.00 179.97 179.50 1xtb h HIS 27 N 0.80 1.05 -0.49 2.20 2.76 -1.51 -2.00 115.15 117.95 1xtb h HIS 27 Ca 0.33 -0.21 -0.03 0.00 -2.20 0.00 0.00 60.37 58.26 1xtb h HIS 27 Cb 0.19 -0.26 -0.02 0.00 1.55 0.00 0.00 27.41 28.86 1xtb h HIS 27 CO -0.06 0.99 0.17 -0.07 -1.30 0.00 0.00 177.93 177.66 1xtb h LEU 28 N 0.85 0.70 -0.35 0.26 3.38 -0.36 -2.38 115.31 117.41 1xtb h LEU 28 Ca 0.14 -0.19 -0.16 0.00 0.09 0.00 0.00 57.88 57.76 1xtb h LEU 28 Cb 0.64 -0.18 -0.00 0.00 0.09 0.00 0.00 40.66 41.20 1xtb h LEU 28 CO 0.04 0.70 -0.39 -0.26 0.09 0.00 0.00 178.44 178.62 1xtb h PHE 29 N 0.66 1.07 0.00 1.13 -1.00 -1.26 -2.95 116.94 114.59 1xtb h PHE 29 Ca 0.16 -0.33 -0.01 0.00 2.81 0.00 0.00 57.97 60.60 1xtb h PHE 29 Cb 0.24 -0.22 -0.00 0.00 3.61 0.00 0.00 35.95 39.57 1xtb h PHE 29 CO 0.01 1.15 -0.04 -0.44 -1.61 0.00 0.00 178.31 177.37 1xtb h ASP 30 N 0.69 0.00 -0.30 2.17 3.45 -1.26 -2.83 116.42 118.33 1xtb h ASP 30 Ca 0.05 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.51 1xtb h ASP 30 Cb 0.99 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.76 1xtb h ASP 30 CO 0.10 0.04 0.00 0.35 -1.57 0.00 0.00 179.24 178.16 1xtb n THR 31 N -3.53 1.68 -3.18 0.35 -2.24 -0.91 -4.87 114.28 101.58 1xtb n THR 31 Ca -0.02 -1.46 0.03 0.00 -2.27 0.00 0.00 64.05 60.32 1xtb n THR 31 Cb 0.15 0.10 -0.01 0.00 -2.10 0.00 0.00 70.33 68.48 1xtb n THR 31 CO 0.00 0.00 0.00 -0.62 -0.57 0.00 0.00 175.07 173.88 1xtb s ASP 32 N -1.49 -1.57 0.40 3.42 2.15 -1.07 -5.01 116.67 113.50 1xtb s ASP 32 Ca 0.33 -0.24 0.28 0.00 0.43 0.00 0.00 52.55 53.35 1xtb s ASP 32 Cb 0.24 2.00 1.39 0.00 -0.30 0.00 0.00 42.92 46.25 1xtb s ASP 32 CO 0.12 -0.24 1.86 0.07 -0.17 0.00 0.00 175.17 176.81 1xtb h LYS 33 N 7.56 0.00 -0.48 4.34 2.10 -1.89 -2.23 116.57 125.97 1xtb h LYS 33 Ca 0.02 0.00 0.00 0.00 -2.00 0.00 0.00 60.65 58.67 1xtb h LYS 33 Cb 1.18 0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.51 1xtb h LYS 33 CO 0.13 0.00 0.00 0.39 -2.00 0.00 0.00 179.45 177.97 1xtb n GLU 34 N -2.53 2.33 -0.09 0.07 -0.58 -1.26 -4.56 120.64 114.02 1xtb n GLU 34 Ca -0.00 -2.04 -0.06 0.00 -0.42 0.00 0.00 57.16 54.64 1xtb n GLU 34 Cb 0.14 -1.47 0.00 0.00 -0.57 0.00 0.00 31.44 29.54 1xtb n GLU 34 CO 0.00 0.00 0.00 -0.09 -0.48 0.00 0.00 177.13 176.56 1xtb h ARG 35 N 3.59 0.01 -0.01 3.49 2.43 -1.77 0.22 114.38 122.34 1xtb h ARG 35 Ca 0.00 -0.00 0.01 0.00 -0.81 0.00 0.00 59.98 59.18 1xtb h ARG 35 Cb 0.81 -0.00 -0.01 0.00 -0.42 0.00 0.00 29.97 30.34 1xtb h ARG 35 CO 0.00 0.01 -0.06 0.35 -1.51 0.00 0.00 179.97 178.76 1xtb h PHE 36 N 0.01 -0.14 -0.88 2.20 3.57 -1.85 0.12 116.94 119.98 1xtb h PHE 36 Ca 0.16 0.01 0.09 0.00 3.53 0.00 0.00 57.97 61.76 1xtb h PHE 36 Cb 0.24 0.06 -0.07 0.00 2.79 0.00 0.00 35.95 38.97 1xtb h PHE 36 CO -0.30 -0.09 0.53 -0.91 -2.23 0.00 0.00 178.31 175.31 1xtb h ASN 37 N -0.09 0.78 1.82 0.41 -0.26 -1.69 -2.68 115.58 113.87 1xtb h ASN 37 Ca 0.03 0.04 -0.02 0.00 -0.56 0.00 0.00 56.30 55.79 1xtb h ASN 37 Cb 0.13 -0.12 -0.00 0.00 -1.06 0.00 0.00 38.32 37.27 1xtb h ASN 37 CO -0.07 0.46 -0.19 0.45 -1.06 0.00 0.00 177.43 177.02 1xtb h HIS 38 N 0.90 0.00 -1.40 1.19 3.86 -0.19 -3.37 115.15 116.14 1xtb h HIS 38 Ca 0.41 0.00 -0.56 0.00 -1.16 0.00 0.00 60.37 59.06 1xtb h HIS 38 Cb 0.33 0.00 -0.42 0.00 1.06 0.00 0.00 27.41 28.38 1xtb h HIS 38 CO -0.04 0.07 -0.79 1.19 0.86 0.00 0.00 177.93 179.23 1xtb n PHE 39 N -3.07 3.12 -3.45 2.45 3.01 0.38 -5.03 117.46 114.88 1xtb n PHE 39 Ca 0.03 -3.01 -0.13 0.00 1.01 0.00 0.00 57.45 55.35 1xtb n PHE 39 Cb 0.56 -0.13 -0.03 0.00 -0.01 0.00 0.00 39.48 39.88 1xtb n PHE 39 CO 0.00 0.00 0.00 -1.54 1.01 0.00 0.00 176.76 176.23 1xtb s SER 40 N -3.50 -0.55 -0.02 4.37 1.04 -1.16 -1.69 113.70 112.19 1xtb s SER 40 Ca 0.46 0.05 -0.02 0.00 0.48 0.00 0.00 55.95 56.92 1xtb s SER 40 Cb 0.41 0.58 0.00 0.00 0.10 0.00 0.00 66.02 67.11 1xtb s SER 40 CO -0.15 -0.92 0.05 -1.48 0.98 0.00 0.00 173.24 171.72 1xtb s LEU 41 N -2.57 1.82 -0.15 2.42 0.05 -0.41 -4.96 118.68 114.87 1xtb s LEU 41 Ca -0.00 0.06 -0.02 0.00 0.05 0.00 0.00 54.13 54.21 1xtb s LEU 41 Cb -0.01 0.19 -0.02 0.00 -2.05 0.00 0.00 46.19 44.31 1xtb s LEU 41 CO -0.10 -0.05 -0.08 -0.89 -0.55 0.00 0.00 176.35 174.68 1xtb s THR 42 N -0.11 3.48 -0.19 5.48 2.01 -1.26 -1.03 115.64 124.02 1xtb s THR 42 Ca -0.02 -0.50 -0.02 0.00 0.31 0.00 0.00 61.69 61.46 1xtb s THR 42 Cb -0.01 -2.51 -0.01 0.00 0.01 0.00 0.00 72.50 69.98 1xtb s THR 42 CO 0.00 0.50 -0.09 -0.76 -0.69 0.00 0.00 174.62 173.58 1xtb s LEU 43 N 0.51 2.77 -0.40 4.42 1.43 0.64 -4.95 118.68 123.09 1xtb s LEU 43 Ca -0.06 -0.39 -0.15 0.00 -1.03 0.00 0.00 54.13 52.50 1xtb s LEU 43 Cb -0.15 -1.67 0.02 0.00 0.03 0.00 0.00 46.19 44.41 1xtb s LEU 43 CO 0.03 0.04 0.30 0.21 0.23 0.00 0.00 176.35 177.16 1xtb s ASN 44 N 1.10 6.11 0.00 2.29 3.04 -1.26 -0.57 114.94 125.65 1xtb s ASN 44 Ca 0.01 -0.85 0.25 0.00 0.04 0.00 0.00 52.86 52.31 1xtb s ASN 44 Cb -0.15 -2.16 0.48 0.00 -1.54 0.00 0.00 41.25 37.88 1xtb s ASN 44 CO -0.02 -0.44 1.40 0.35 -3.04 0.00 0.00 177.10 175.35 1xtb n THR 45 N 5.17 0.00 -0.17 -5.21 -2.24 -0.87 -4.92 114.28 106.04 1xtb n THR 45 Ca -0.11 -0.26 0.00 0.00 -2.27 0.00 0.00 64.05 61.41 1xtb n THR 45 Cb 0.47 0.87 0.00 0.00 -2.10 0.00 0.00 70.33 69.58 1xtb n THR 45 CO 0.00 0.00 0.00 0.59 -0.57 0.00 0.00 175.07 175.09 1xtb n ASN 46 N 0.05 0.00 -1.07 3.42 5.03 -1.26 -4.73 115.26 116.70 1xtb n ASN 46 Ca 0.13 0.00 0.04 0.00 0.87 0.00 0.00 54.58 55.62 1xtb n ASN 46 Cb 0.43 -0.04 0.12 0.00 -1.02 0.00 0.00 39.78 39.27 1xtb n ASN 46 CO 0.00 0.00 0.00 1.41 -1.83 0.00 0.00 177.26 176.84 1xtb n HIS 47 N -2.00 0.07 0.00 3.10 8.25 -1.26 -5.07 115.22 118.31 1xtb n HIS 47 Ca 0.00 -1.07 0.00 0.00 -0.26 0.00 0.00 57.72 56.39 1xtb n HIS 47 Cb 0.00 -0.21 0.00 0.00 1.12 0.00 0.00 29.99 30.90 1xtb n HIS 47 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1xtb n GLY 48 N -0.37 3.64 3.88 -1.41 0.00 -1.26 -4.78 105.19 104.89 1xtb n GLY 48 Ca 0.13 -1.75 -0.25 0.00 0.00 0.00 0.00 46.02 44.15 1xtb n GLY 48 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1xtb s HIS 49 N -2.44 3.32 -0.13 1.61 0.09 -1.26 -2.05 115.29 114.42 1xtb s HIS 49 Ca 0.00 0.02 -0.02 0.00 -0.00 0.00 0.00 55.06 55.07 1xtb s HIS 49 Cb 0.00 -1.56 0.04 0.00 -0.00 0.00 0.00 32.58 31.06 1xtb s HIS 49 CO 0.00 0.51 -0.01 0.42 -0.00 0.00 0.00 174.74 175.66 1xtb s ILE 50 N -1.83 0.63 -0.32 0.60 1.01 0.26 -1.61 121.20 119.94 1xtb s ILE 50 Ca 0.33 -0.27 -0.11 0.00 0.00 0.00 0.00 60.65 60.60 1xtb s ILE 50 Cb -0.10 -0.88 -0.01 0.00 0.01 0.00 0.00 42.46 41.47 1xtb s ILE 50 CO 0.26 0.11 0.19 -0.22 0.00 0.00 0.00 174.94 175.28 1xtb s LEU 51 N 1.84 4.29 -0.44 2.97 2.96 0.23 -0.26 118.68 130.27 1xtb s LEU 51 Ca 0.02 -0.47 -0.11 0.00 -0.22 0.00 0.00 54.13 53.35 1xtb s LEU 51 Cb -0.14 -2.06 0.08 0.00 0.50 0.00 0.00 46.19 44.57 1xtb s LEU 51 CO -0.07 -0.21 0.31 -0.22 -1.32 0.00 0.00 176.35 174.84 1xtb s LEU 52 N 1.66 5.37 -0.43 -0.68 2.96 -0.19 -0.98 118.68 126.39 1xtb s LEU 52 Ca 0.05 -1.52 -0.14 0.00 -0.22 0.00 0.00 54.13 52.30 1xtb s LEU 52 Cb -0.17 -2.05 0.05 0.00 0.50 0.00 0.00 46.19 44.52 1xtb s LEU 52 CO 0.08 -0.60 0.32 -0.62 -1.32 0.00 0.00 176.35 174.21 1xtb s ASP 53 N 2.36 5.99 -0.19 3.68 -1.08 -0.09 -1.29 116.67 126.05 1xtb s ASP 53 Ca 0.04 -1.19 0.16 0.00 -0.52 0.00 0.00 52.55 51.03 1xtb s ASP 53 Cb -0.24 -2.12 0.49 0.00 -1.46 0.00 0.00 42.92 39.60 1xtb s ASP 53 CO 0.03 -0.53 1.40 0.00 0.52 0.00 0.00 175.17 176.58 1xtb n TYR 54 N 5.11 0.85 0.21 -5.34 0.18 -0.69 -1.54 117.16 115.93 1xtb n TYR 54 Ca -0.12 -1.03 0.07 0.00 1.88 0.00 0.00 57.90 58.70 1xtb n TYR 54 Cb 0.45 -0.33 0.43 0.00 -0.38 0.00 0.00 39.34 39.51 1xtb n TYR 54 CO 0.00 0.00 0.00 0.66 -2.08 0.00 0.00 176.86 175.44 1xtb h SER 55 N 1.40 0.00 -0.28 9.48 4.64 -1.61 -3.07 113.55 124.12 1xtb h SER 55 Ca 0.04 0.00 -0.16 0.00 -0.47 0.00 0.00 61.79 61.21 1xtb h SER 55 Cb 1.43 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 63.44 1xtb h SER 55 CO 0.23 0.31 0.20 0.29 -0.87 0.00 0.00 176.83 176.99 1xtb n LYS 56 N -3.65 1.39 -4.14 4.77 5.02 -1.26 -4.84 118.16 115.45 1xtb n LYS 56 Ca -0.01 -0.86 -0.27 0.00 -2.02 0.00 0.00 58.31 55.15 1xtb n LYS 56 Cb 0.42 -1.34 -0.07 0.00 -0.02 0.00 0.00 35.03 34.03 1xtb n LYS 56 CO 0.00 0.00 0.00 -0.80 -0.52 0.00 0.00 177.40 176.08 1xtb s ASN 57 N 0.56 5.13 -1.29 4.39 0.01 -1.16 -1.98 114.94 120.60 1xtb s ASN 57 Ca 0.17 -0.25 -0.15 0.00 -0.71 0.00 0.00 52.86 51.91 1xtb s ASN 57 Cb 0.14 -1.22 -0.02 0.00 0.41 0.00 0.00 41.25 40.55 1xtb s ASN 57 CO 0.02 0.09 2.21 0.18 -1.51 0.00 0.00 177.10 178.09 1xtb n LEU 58 N -0.12 6.28 -3.94 0.60 4.77 -1.26 -4.86 117.00 118.47 1xtb n LEU 58 Ca -0.09 -3.81 -0.09 0.00 -0.03 0.00 0.00 56.01 51.99 1xtb n LEU 58 Cb 0.54 -1.50 -0.09 0.00 -2.33 0.00 0.00 43.42 40.04 1xtb n LEU 58 CO 0.41 0.81 -0.23 0.68 -1.33 0.00 0.00 177.39 177.73 1xtb s VAL 59 N 3.56 0.14 0.42 4.08 -7.23 -1.26 -5.07 120.40 115.04 1xtb s VAL 59 Ca 0.51 -1.14 0.05 0.00 -1.81 0.00 0.00 61.98 59.58 1xtb s VAL 59 Cb 0.14 -0.92 -0.05 0.00 0.56 0.00 0.00 36.38 36.10 1xtb s VAL 59 CO -0.03 -0.63 0.03 0.42 -0.31 0.00 0.00 175.10 174.58 1xtb s THR 60 N -2.69 1.47 0.32 5.32 -4.23 -1.26 -4.98 115.64 109.60 1xtb s THR 60 Ca -0.04 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 58.51 1xtb s THR 60 Cb -0.01 -2.69 0.29 0.00 1.34 0.00 0.00 72.50 71.44 1xtb s THR 60 CO -0.05 0.00 1.90 -0.33 -0.54 0.00 0.00 174.62 175.60 1xtb h GLU 61 N 1.75 0.86 -0.63 3.99 3.07 -1.99 -1.26 114.58 120.36 1xtb h GLU 61 Ca -0.42 -0.05 -0.06 0.00 -0.50 0.00 0.00 59.36 58.32 1xtb h GLU 61 Cb 1.26 -0.19 -0.03 0.00 -0.84 0.00 0.00 28.75 28.95 1xtb h GLU 61 CO 0.74 0.57 0.16 1.49 -1.40 0.00 0.00 179.01 180.57 1xtb h GLU 62 N 0.89 1.01 -0.48 2.33 4.81 -2.00 -1.80 114.58 119.34 1xtb h GLU 62 Ca 0.40 -0.24 -0.04 0.00 -0.13 0.00 0.00 59.36 59.35 1xtb h GLU 62 Cb 0.38 -0.13 -0.02 0.00 0.63 0.00 0.00 28.75 29.60 1xtb h GLU 62 CO -0.17 0.91 0.15 0.28 -0.73 0.00 0.00 179.01 179.46 1xtb h VAL 63 N 0.93 1.23 -0.89 0.32 2.07 -1.65 -2.23 116.25 116.03 1xtb h VAL 63 Ca 0.20 -0.75 -0.02 0.00 0.82 0.00 0.00 66.70 66.95 1xtb h VAL 63 Cb 0.35 0.80 -0.04 0.00 -1.52 0.00 0.00 31.29 30.89 1xtb h VAL 63 CO 0.00 0.27 0.48 0.24 0.02 0.00 0.00 177.57 178.59 1xtb h MET 64 N 0.65 1.25 -0.06 1.57 2.86 -1.16 -1.39 114.93 118.64 1xtb h MET 64 Ca 0.16 -0.15 0.00 0.00 -2.06 0.00 0.00 59.70 57.65 1xtb h MET 64 Cb 0.27 -0.24 -0.00 0.00 0.06 0.00 0.00 31.60 31.68 1xtb h MET 64 CO -0.01 0.91 0.04 0.45 1.06 0.00 0.00 176.91 179.37 1xtb h HIS 65 N 1.25 0.08 -0.44 -0.22 -0.00 -1.02 -0.94 115.15 113.86 1xtb h HIS 65 Ca 0.31 0.00 -0.02 0.00 -0.00 0.00 0.00 60.37 60.66 1xtb h HIS 65 Cb 0.03 -0.03 -0.02 0.00 -0.00 0.00 0.00 27.41 27.39 1xtb h HIS 65 CO 0.01 0.05 0.19 0.52 -0.00 0.00 0.00 177.93 178.70 1xtb h MET 66 N 0.08 0.62 -0.36 2.45 2.86 -1.14 0.21 114.93 119.66 1xtb h MET 66 Ca 0.02 -0.08 -0.13 0.00 -2.06 0.00 0.00 59.70 57.45 1xtb h MET 66 Cb -0.00 -0.12 -0.01 0.00 0.06 0.00 0.00 31.60 31.53 1xtb h MET 66 CO -0.00 0.51 -0.31 -0.07 1.06 0.00 0.00 176.91 178.09 1xtb h LEU 67 N 0.62 0.83 -0.31 1.22 3.38 -0.84 -1.53 115.31 118.68 1xtb h LEU 67 Ca 0.15 -0.34 -0.20 0.00 0.09 0.00 0.00 57.88 57.58 1xtb h LEU 67 Cb 0.11 -0.23 0.00 0.00 0.09 0.00 0.00 40.66 40.63 1xtb h LEU 67 CO -0.02 1.08 -0.78 -0.07 0.09 0.00 0.00 178.44 178.74 1xtb h LEU 68 N 0.67 0.60 -0.91 1.67 3.38 -0.68 -1.83 115.31 118.21 1xtb h LEU 68 Ca 0.07 -0.41 -0.02 0.00 0.09 0.00 0.00 57.88 57.62 1xtb h LEU 68 Cb 0.86 -0.18 -0.04 0.00 0.09 0.00 0.00 40.66 41.39 1xtb h LEU 68 CO 0.07 1.17 0.48 0.44 0.09 0.00 0.00 178.44 180.69 1xtb h ASP 69 N 0.33 1.12 -0.15 -0.43 3.32 -0.85 -0.96 116.42 118.80 1xtb h ASP 69 Ca -0.04 -0.10 -0.01 0.00 0.02 0.00 0.00 57.03 56.89 1xtb h ASP 69 Cb 1.37 -0.29 -0.01 0.00 0.22 0.00 0.00 39.33 40.63 1xtb h ASP 69 CO 0.14 0.91 0.06 0.25 -1.72 0.00 0.00 179.24 178.88 1xtb h LEU 70 N 1.25 0.20 -1.25 1.55 5.85 -1.11 -0.31 115.31 121.49 1xtb h LEU 70 Ca 0.31 -0.15 0.06 0.00 0.84 0.00 0.00 57.88 58.95 1xtb h LEU 70 Cb 0.04 -0.05 -0.05 0.00 0.37 0.00 0.00 40.66 40.97 1xtb h LEU 70 CO -0.05 0.29 0.54 0.00 -0.34 0.00 0.00 178.44 178.88 1xtb h ALA 71 N 0.91 1.60 0.21 1.25 0.00 -0.94 -0.83 119.26 121.46 1xtb h ALA 71 Ca 0.05 -0.02 -0.01 0.00 0.00 0.00 0.00 54.91 54.93 1xtb h ALA 71 Cb 0.15 -0.24 0.00 0.00 0.00 0.00 0.00 17.79 17.71 1xtb h ALA 71 CO -0.00 0.28 -0.10 -0.22 0.00 0.00 0.00 179.25 179.21 1xtb h LYS 72 N 0.91 -0.27 0.00 0.00 3.64 -0.80 -2.42 116.57 117.62 1xtb h LYS 72 Ca 0.35 0.02 0.00 0.00 -1.27 0.00 0.00 60.65 59.75 1xtb h LYS 72 Cb 0.22 0.06 0.00 0.00 -0.41 0.00 0.00 32.23 32.10 1xtb h LYS 72 CO -0.12 0.09 0.00 0.66 -2.27 0.00 0.00 179.45 177.80 1xtb h SER 73 N -0.69 0.00 -0.21 4.20 4.64 -0.77 -0.41 113.55 120.32 1xtb h SER 73 Ca -0.03 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.29 1xtb h SER 73 Cb 0.48 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.57 1xtb h SER 73 CO 0.05 0.00 0.00 0.54 -0.87 0.00 0.00 176.83 176.55 1xtb n ARG 74 N -2.57 1.84 -2.79 4.77 5.12 -0.34 -4.95 116.66 117.74 1xtb n ARG 74 Ca -0.00 -1.26 -0.15 0.00 -1.93 0.00 0.00 57.85 54.51 1xtb n ARG 74 Cb 0.16 -1.40 0.03 0.00 -1.16 0.00 0.00 32.46 30.08 1xtb n ARG 74 CO 0.00 0.00 0.00 0.41 -1.93 0.00 0.00 177.63 176.11 1xtb n GLY 75 N 1.17 -0.12 0.28 -0.13 0.00 -0.16 -4.75 105.19 101.48 1xtb n GLY 75 Ca 0.16 -0.17 -0.02 0.00 0.00 0.00 0.00 46.02 45.99 1xtb n GLY 75 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 1xtb h VAL 76 N -0.98 1.06 -0.11 1.61 2.07 -1.61 -1.43 116.25 116.87 1xtb h VAL 76 Ca -0.36 -0.29 -0.01 0.00 0.82 0.00 0.00 66.70 66.86 1xtb h VAL 76 Cb 1.25 0.13 -0.00 0.00 -1.52 0.00 0.00 31.29 31.14 1xtb h VAL 76 CO 0.38 0.16 0.03 -0.33 0.02 0.00 0.00 177.57 177.83 1xtb h GLU 77 N 0.86 0.17 -0.60 1.57 5.08 -1.88 -0.81 114.58 118.96 1xtb h GLU 77 Ca 0.31 -0.04 -0.02 0.00 -1.00 0.00 0.00 59.36 58.61 1xtb h GLU 77 Cb 0.08 -0.02 -0.03 0.00 0.50 0.00 0.00 28.75 29.28 1xtb h GLU 77 CO -0.14 0.32 0.28 0.00 -1.00 0.00 0.00 179.01 178.47 1xtb h ALA 78 N 0.84 1.36 -0.53 3.43 0.00 -1.92 -1.98 119.26 120.46 1xtb h ALA 78 Ca 0.03 -0.13 -0.05 0.00 0.00 0.00 0.00 54.91 54.76 1xtb h ALA 78 Cb 0.23 -0.24 -0.02 0.00 0.00 0.00 0.00 17.79 17.75 1xtb h ALA 78 CO -0.00 0.50 0.14 0.00 0.00 0.00 0.00 179.25 179.88 1xtb h ALA 79 N 1.46 0.70 -0.18 0.00 0.00 -1.02 -1.64 119.26 118.57 1xtb h ALA 79 Ca 0.21 -0.21 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1xtb h ALA 79 Cb 0.11 -0.20 -0.01 0.00 0.00 0.00 0.00 17.79 17.68 1xtb h ALA 79 CO -0.03 0.39 0.12 -0.09 0.00 0.00 0.00 179.25 179.64 1xtb h ARG 80 N 0.74 0.24 -0.64 0.00 2.43 -0.65 -2.38 114.38 114.11 1xtb h ARG 80 Ca 0.17 -0.01 0.02 0.00 -0.81 0.00 0.00 59.98 59.35 1xtb h ARG 80 Cb 0.33 -0.05 -0.04 0.00 -0.42 0.00 0.00 29.97 29.78 1xtb h ARG 80 CO 0.00 0.16 0.40 0.93 -1.51 0.00 0.00 179.97 179.95 1xtb h GLU 81 N 0.24 0.77 -0.69 0.20 4.39 -1.20 -1.79 114.58 116.50 1xtb h GLU 81 Ca 0.07 -0.05 0.06 0.00 0.34 0.00 0.00 59.36 59.78 1xtb h GLU 81 Cb -0.03 -0.17 -0.04 0.00 -0.10 0.00 0.00 28.75 28.41 1xtb h GLU 81 CO -0.01 0.51 0.45 0.77 -1.16 0.00 0.00 179.01 179.57 1xtb h SER 82 N 0.80 0.63 0.13 1.42 0.02 -0.97 0.56 113.55 116.14 1xtb h SER 82 Ca 0.25 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 61.20 1xtb h SER 82 Cb -0.00 -0.13 0.00 0.00 0.14 0.00 0.00 62.40 62.41 1xtb h SER 82 CO -0.09 0.41 -0.06 -0.03 -1.14 0.00 0.00 176.83 175.91 1xtb h MET 83 N 0.71 -0.17 0.00 3.45 1.85 -0.87 -1.01 114.93 118.88 1xtb h MET 83 Ca 0.30 0.01 -0.01 0.00 -0.61 0.00 0.00 59.70 59.38 1xtb h MET 83 Cb 0.25 0.04 -0.00 0.00 0.43 0.00 0.00 31.60 32.32 1xtb h MET 83 CO -0.09 0.25 -0.06 0.74 -0.40 0.00 0.00 176.91 177.34 1xtb h PHE 84 N -0.68 0.00 -0.10 1.39 -1.00 -1.03 -2.04 116.94 113.48 1xtb h PHE 84 Ca -0.02 0.00 0.00 0.00 2.81 0.00 0.00 57.97 60.76 1xtb h PHE 84 Cb 0.51 0.00 0.00 0.00 3.61 0.00 0.00 35.95 40.07 1xtb h PHE 84 CO 0.07 0.06 0.00 0.09 -1.61 0.00 0.00 178.31 176.93 1xtb n ASN 85 N -4.04 0.97 -0.09 2.17 3.02 0.16 -4.92 115.26 112.52 1xtb n ASN 85 Ca -0.03 -1.61 -0.01 0.00 -0.03 0.00 0.00 54.58 52.90 1xtb n ASN 85 Cb 0.15 -0.06 -0.01 0.00 -0.61 0.00 0.00 39.78 39.25 1xtb n ASN 85 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xtb n GLY 86 N 0.97 0.50 3.77 7.41 0.00 -0.77 -4.63 105.19 112.45 1xtb n GLY 86 Ca 0.15 -0.41 -0.34 0.00 0.00 0.00 0.00 46.02 45.41 1xtb n GLY 86 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xtb s GLU 87 N -1.12 2.98 -1.37 1.61 2.02 -0.39 -4.75 118.70 117.69 1xtb s GLU 87 Ca 0.00 1.50 -0.14 0.00 0.02 0.00 0.00 54.97 56.35 1xtb s GLU 87 Cb 0.00 -1.97 -0.02 0.00 0.10 0.00 0.00 34.13 32.24 1xtb s GLU 87 CO 0.00 -1.13 2.35 1.63 0.02 0.00 0.00 175.26 178.13 1xtb n LYS 88 N -2.00 2.81 0.15 1.61 4.76 -1.26 -4.17 118.16 120.05 1xtb n LYS 88 Ca 0.11 -2.33 0.13 0.00 -2.87 0.00 0.00 58.31 53.35 1xtb n LYS 88 Cb 0.51 -3.07 0.50 0.00 -1.84 0.00 0.00 35.03 31.14 1xtb n LYS 88 CO 0.00 0.00 0.00 -0.84 -1.37 0.00 0.00 177.40 175.19 1xtb h ILE 89 N 3.80 0.00 -0.86 -0.18 3.07 -1.86 -3.31 117.51 118.17 1xtb h ILE 89 Ca 0.62 -0.31 -0.73 0.00 1.55 0.00 0.00 64.86 65.99 1xtb h ILE 89 Cb 0.53 1.12 -0.10 0.00 -0.27 0.00 0.00 36.82 38.10 1xtb h ILE 89 CO 1.85 0.00 2.41 -3.20 -1.05 0.00 0.00 178.15 178.16 1xtb n ASN 90 N -2.37 4.61 -0.17 2.16 4.05 -0.65 -4.81 115.26 118.08 1xtb n ASN 90 Ca 0.02 -2.97 -0.02 0.00 0.45 0.00 0.00 54.58 52.06 1xtb n ASN 90 Cb 0.27 -1.59 0.05 0.00 1.23 0.00 0.00 39.78 39.74 1xtb n ASN 90 CO 0.00 0.00 0.00 0.77 -3.05 0.00 0.00 177.26 174.98 1xtb h SER 91 N 6.21 -0.41 -0.01 1.20 4.64 -1.81 0.19 113.55 123.57 1xtb h SER 91 Ca 0.46 0.15 0.00 0.00 -0.47 0.00 0.00 61.79 61.93 1xtb h SER 91 Cb 0.69 0.29 -0.00 0.00 -0.31 0.00 0.00 62.40 63.07 1xtb h SER 91 CO 1.67 -0.15 0.00 0.71 -0.87 0.00 0.00 176.83 178.20 1xtb h THR 92 N 0.03 0.99 -0.13 2.95 1.35 -1.93 -1.50 112.91 114.66 1xtb h THR 92 Ca 0.25 0.00 0.00 0.00 -0.55 0.00 0.00 66.41 66.11 1xtb h THR 92 Cb 0.39 1.00 0.00 0.00 -1.73 0.00 0.00 68.15 67.81 1xtb h THR 92 CO -0.51 0.00 0.00 -0.62 -0.25 0.00 0.00 175.52 174.14 1xtb n GLU 93 N -4.53 1.43 -3.85 4.72 1.02 -1.03 -5.00 120.64 113.39 1xtb n GLU 93 Ca -0.03 -1.55 -0.38 0.00 -0.02 0.00 0.00 57.16 55.18 1xtb n GLU 93 Cb 0.10 -1.28 0.03 0.00 -0.02 0.00 0.00 31.44 30.27 1xtb n GLU 93 CO 0.00 0.00 0.00 -3.47 1.18 0.00 0.00 177.13 174.84 1xtb n ASP 94 N 0.77 -4.81 -4.24 1.62 2.03 0.60 -4.98 116.55 107.54 1xtb n ASP 94 Ca 0.10 -1.14 -0.13 0.00 0.52 0.00 0.00 54.79 54.13 1xtb n ASP 94 Cb 0.38 -2.64 -0.10 0.00 -0.72 0.00 0.00 41.12 38.04 1xtb n ASP 94 CO 0.00 0.00 0.00 -0.13 -1.92 0.00 0.00 177.20 175.15 1xtb s ARG 95 N -6.62 1.07 0.53 -0.67 0.52 -0.73 -5.01 118.95 108.04 1xtb s ARG 95 Ca 0.49 -1.50 -0.05 0.00 -0.52 0.00 0.00 55.73 54.15 1xtb s ARG 95 Cb -0.22 -0.33 -0.01 0.00 0.52 0.00 0.00 34.95 34.92 1xtb s ARG 95 CO 0.91 -0.08 0.82 0.00 0.02 0.00 0.00 175.30 176.97 1xtb s ALA 96 N -3.59 3.41 -0.42 2.13 0.00 -1.26 -1.63 121.76 120.40 1xtb s ALA 96 Ca 0.21 -0.70 0.03 0.00 0.00 0.00 0.00 51.96 51.49 1xtb s ALA 96 Cb 0.05 -2.51 0.12 0.00 0.00 0.00 0.00 23.12 20.78 1xtb s ALA 96 CO 0.02 -0.59 0.18 0.08 0.00 0.00 0.00 175.76 175.46 1xtb s VAL 97 N -2.83 1.88 -0.39 0.00 1.01 -1.26 -4.28 120.40 114.52 1xtb s VAL 97 Ca 0.51 -2.57 0.08 0.00 0.00 0.00 0.00 61.98 60.00 1xtb s VAL 97 Cb -0.10 -2.34 0.44 0.00 0.00 0.00 0.00 36.38 34.37 1xtb s VAL 97 CO 0.44 -0.77 1.09 0.18 0.00 0.00 0.00 175.10 176.04 1xtb n LEU 98 N 3.76 4.07 0.23 3.92 4.77 -0.36 -4.73 117.00 128.65 1xtb n LEU 98 Ca 0.05 -4.83 0.16 0.00 -0.03 0.00 0.00 56.01 51.36 1xtb n LEU 98 Cb 0.36 -0.26 0.65 0.00 -2.33 0.00 0.00 43.42 41.84 1xtb n LEU 98 CO 0.25 2.07 0.95 1.12 -1.33 0.00 0.00 177.39 180.45 1xtb h HIS 99 N 2.60 0.00 0.00 -1.77 2.07 -1.88 -1.73 115.15 114.45 1xtb h HIS 99 Ca 0.23 0.00 -0.05 0.00 -2.85 0.00 0.00 60.37 57.69 1xtb h HIS 99 Cb 1.06 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 31.03 1xtb h HIS 99 CO 0.76 0.00 -0.25 -0.39 -3.07 0.00 0.00 177.93 174.98 1xtb h VAL 100 N 0.00 0.64 -0.03 6.12 -1.51 -1.95 -2.69 116.25 116.83 1xtb h VAL 100 Ca 0.00 -1.13 -0.17 0.00 -1.23 0.00 0.00 66.70 64.17 1xtb h VAL 100 Cb 0.41 1.74 -0.01 0.00 -2.13 0.00 0.00 31.29 31.31 1xtb h VAL 100 CO 0.00 0.24 -0.74 0.00 -1.23 0.00 0.00 177.57 175.84 1xtb h ALA 101 N 1.75 0.68 -0.15 5.19 0.00 -1.69 -2.21 119.26 122.84 1xtb h ALA 101 Ca -0.00 -0.63 0.04 0.00 0.00 0.00 0.00 54.91 54.32 1xtb h ALA 101 Cb 0.72 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 18.43 1xtb h ALA 101 CO 0.03 0.82 0.11 -0.07 0.00 0.00 0.00 179.25 180.14 1xtb h LEU 102 N 0.15 0.00 -3.10 0.00 3.38 -1.50 -1.92 115.31 112.32 1xtb h LEU 102 Ca -0.03 0.00 -0.00 0.00 0.09 0.00 0.00 57.88 57.94 1xtb h LEU 102 Cb 1.31 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.06 1xtb h LEU 102 CO 0.11 0.00 -0.01 -2.11 0.09 0.00 0.00 178.44 176.52 1xtb n ARG 103 N -4.41 1.87 -2.48 1.13 0.00 -1.15 -4.90 116.66 106.72 1xtb n ARG 103 Ca 0.01 -2.70 -0.40 0.00 -0.00 0.00 0.00 57.85 54.76 1xtb n ARG 103 Cb 0.24 -1.63 -0.02 0.00 -0.00 0.00 0.00 32.46 31.04 1xtb n ARG 103 CO 0.00 0.00 0.00 1.21 0.00 0.00 0.00 177.63 178.84 1xtb s ASN 104 N -2.55 6.41 0.00 2.89 2.47 -0.72 -4.39 114.94 119.04 1xtb s ASN 104 Ca 0.36 -1.86 0.29 0.00 0.42 0.00 0.00 52.86 52.06 1xtb s ASN 104 Cb 0.31 -2.58 1.43 0.00 -1.45 0.00 0.00 41.25 38.96 1xtb s ASN 104 CO 0.05 -1.60 1.98 0.54 -3.72 0.00 0.00 177.10 174.35 1xtb n ARG 105 N 8.61 0.37 0.12 0.43 1.74 -1.26 -2.05 116.66 124.62 1xtb n ARG 105 Ca 0.42 0.02 0.13 0.00 -0.77 0.00 0.00 57.85 57.64 1xtb n ARG 105 Cb 0.48 -1.50 0.29 0.00 -1.02 0.00 0.00 32.46 30.71 1xtb n ARG 105 CO 0.00 0.00 0.00 0.77 -1.52 0.00 0.00 177.63 176.88 1xtb h SER 106 N 0.00 0.00 -2.56 0.55 0.02 -1.99 -3.47 113.55 106.09 1xtb h SER 106 Ca 0.00 -0.05 -0.40 0.00 -0.84 0.00 0.00 61.79 60.50 1xtb h SER 106 Cb 0.29 0.00 -0.06 0.00 0.14 0.00 0.00 62.40 62.77 1xtb h SER 106 CO 0.00 0.02 -0.47 0.59 -1.14 0.00 0.00 176.83 175.83 1xtb n ASN 107 N -2.40 -5.55 -4.74 3.07 3.02 -0.87 -4.94 115.26 102.86 1xtb n ASN 107 Ca 0.04 0.14 -0.42 0.00 -0.03 0.00 0.00 54.58 54.32 1xtb n ASN 107 Cb 0.46 -4.70 -0.03 0.00 -0.61 0.00 0.00 39.78 34.90 1xtb n ASN 107 CO 0.00 0.00 0.00 -0.89 -2.62 0.00 0.00 177.26 173.75 1xtb s THR 108 N -2.90 2.71 0.29 3.41 2.01 -1.26 -4.90 115.64 114.99 1xtb s THR 108 Ca 0.00 0.57 -0.29 0.00 0.31 0.00 0.00 61.69 62.28 1xtb s THR 108 Cb 0.00 -3.36 -0.14 0.00 0.01 0.00 0.00 72.50 69.01 1xtb s THR 108 CO 0.00 0.08 1.14 -2.65 -0.69 0.00 0.00 174.62 172.50 1xtb n PRO 109 N 2.85 1.64 -3.56 4.92 -0.02 -1.26 -4.92 135.00 134.65 1xtb n PRO 109 Ca 0.09 0.58 -0.29 0.00 -2.02 0.00 0.00 63.50 61.85 1xtb n PRO 109 Cb 0.40 -2.05 -0.15 0.00 -0.02 0.00 0.00 33.50 31.68 1xtb n PRO 109 CO 0.00 0.00 0.00 0.42 1.98 0.00 0.00 175.50 177.90 1xtb s ILE 110 N -0.92 0.03 -0.08 4.25 1.01 -1.26 -5.04 121.20 119.20 1xtb s ILE 110 Ca 0.59 -0.84 -0.15 0.00 0.00 0.00 0.00 60.65 60.25 1xtb s ILE 110 Cb -0.67 -1.05 -0.05 0.00 0.01 0.00 0.00 42.46 40.70 1xtb s ILE 110 CO 0.59 -0.73 0.39 0.68 0.00 0.00 0.00 174.94 175.87 1xtb s VAL 111 N 2.03 5.16 -0.24 2.92 -7.23 -1.26 -0.99 120.40 120.79 1xtb s VAL 111 Ca 0.09 0.78 0.01 0.00 -1.81 0.00 0.00 61.98 61.06 1xtb s VAL 111 Cb -0.16 -3.71 0.04 0.00 0.56 0.00 0.00 36.38 33.11 1xtb s VAL 111 CO -0.35 0.46 -0.12 -0.69 -0.31 0.00 0.00 175.10 174.10 1xtb s VAL 112 N -0.23 2.33 -1.21 1.32 1.01 -0.37 -4.64 120.40 118.61 1xtb s VAL 112 Ca 0.22 -1.32 -0.09 0.00 0.00 0.00 0.00 61.98 60.79 1xtb s VAL 112 Cb -0.15 -2.24 0.01 0.00 0.00 0.00 0.00 36.38 34.00 1xtb s VAL 112 CO 0.10 0.16 0.17 -0.90 0.00 0.00 0.00 175.10 174.63 1xtb n ASP 113 N 4.54 -0.50 0.00 3.32 5.68 -1.26 -3.24 116.55 125.10 1xtb n ASP 113 Ca -0.16 -1.08 0.00 0.00 -0.50 0.00 0.00 54.79 53.05 1xtb n ASP 113 Cb 0.45 -1.32 0.00 0.00 -1.14 0.00 0.00 41.12 39.11 1xtb n ASP 113 CO 0.00 0.00 0.00 0.61 -1.33 0.00 0.00 177.20 176.48 1xtb n GLY 114 N -2.20 3.83 3.22 6.12 0.00 -1.26 -5.10 105.19 109.80 1xtb n GLY 114 Ca -0.22 -0.91 -0.14 0.00 0.00 0.00 0.00 46.02 44.74 1xtb n GLY 114 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xtb s LYS 115 N 0.00 0.98 0.16 1.61 1.02 -1.20 -5.04 119.74 117.28 1xtb s LYS 115 Ca 0.00 -1.35 -0.30 0.00 0.02 0.00 0.00 55.97 54.34 1xtb s LYS 115 Cb 0.00 -0.60 -0.08 0.00 -0.52 0.00 0.00 37.83 36.63 1xtb s LYS 115 CO 0.00 0.08 1.32 0.34 -0.92 0.00 0.00 175.35 176.17 1xtb s ASP 116 N -2.90 6.89 0.23 2.83 3.68 -1.26 -1.24 116.67 124.90 1xtb s ASP 116 Ca 0.13 2.35 0.22 0.00 2.13 0.00 0.00 52.55 57.37 1xtb s ASP 116 Cb 0.01 -2.60 0.04 0.00 -1.45 0.00 0.00 42.92 38.92 1xtb s ASP 116 CO 0.00 -0.56 1.12 -0.37 0.13 0.00 0.00 175.17 175.50 1xtb h VAL 117 N 3.95 0.06 -0.79 1.11 -1.51 -1.45 -3.39 116.25 114.24 1xtb h VAL 117 Ca -0.44 -1.11 0.15 0.00 -1.23 0.00 0.00 66.70 64.08 1xtb h VAL 117 Cb 1.21 1.64 -0.10 0.00 -2.13 0.00 0.00 31.29 31.92 1xtb h VAL 117 CO 0.80 0.03 0.32 0.24 -1.23 0.00 0.00 177.57 177.74 1xtb h MET 118 N 0.00 0.43 -0.97 5.19 2.86 -1.92 -1.40 114.93 119.13 1xtb h MET 118 Ca -0.01 -0.03 0.12 0.00 -2.06 0.00 0.00 59.70 57.72 1xtb h MET 118 Cb 1.06 -0.10 -0.09 0.00 0.06 0.00 0.00 31.60 32.53 1xtb h MET 118 CO 0.01 0.29 0.60 -1.35 1.06 0.00 0.00 176.91 177.51 1xtb h PRO 119 N 0.45 0.90 -0.10 -0.22 0.11 -1.98 0.17 132.00 131.33 1xtb h PRO 119 Ca 0.44 -0.05 -0.20 0.00 0.11 0.00 0.00 66.00 66.30 1xtb h PRO 119 Cb 0.70 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 31.60 1xtb h PRO 119 CO -0.42 0.60 -0.75 0.93 -0.21 0.00 0.00 178.00 178.14 1xtb h GLU 120 N 0.93 0.53 0.22 1.05 4.39 -1.57 -1.45 114.58 118.68 1xtb h GLU 120 Ca 0.49 -0.44 -0.01 0.00 0.34 0.00 0.00 59.36 59.74 1xtb h GLU 120 Cb 0.51 0.09 0.00 0.00 -0.10 0.00 0.00 28.75 29.25 1xtb h GLU 120 CO -0.28 1.07 -0.10 0.28 -1.16 0.00 0.00 179.01 178.82 1xtb h VAL 121 N 0.36 0.81 0.00 3.13 2.07 -0.33 -1.86 116.25 120.44 1xtb h VAL 121 Ca -0.04 -0.14 -0.05 0.00 0.82 0.00 0.00 66.70 67.30 1xtb h VAL 121 Cb 1.35 0.90 -0.01 0.00 -1.52 0.00 0.00 31.29 32.01 1xtb h VAL 121 CO 0.14 0.03 -0.23 0.78 0.02 0.00 0.00 177.57 178.31 1xtb h ASN 122 N -0.36 0.00 -0.33 0.57 2.35 -0.74 -1.67 115.58 115.40 1xtb h ASN 122 Ca -0.03 0.00 -0.13 0.00 -0.55 0.00 0.00 56.30 55.59 1xtb h ASN 122 Cb 0.27 0.00 -0.01 0.00 0.05 0.00 0.00 38.32 38.64 1xtb h ASN 122 CO 0.05 0.23 -0.32 0.50 -1.65 0.00 0.00 177.43 176.24 1xtb h LYS 123 N 0.00 0.80 -0.50 0.81 3.64 -0.97 -0.55 116.57 119.80 1xtb h LYS 123 Ca -0.00 -0.42 -0.11 0.00 -1.27 0.00 0.00 60.65 58.85 1xtb h LYS 123 Cb 0.62 0.01 -0.02 0.00 -0.41 0.00 0.00 32.23 32.44 1xtb h LYS 123 CO 0.03 1.05 -0.13 0.28 -2.27 0.00 0.00 179.45 178.41 1xtb h VAL 124 N 0.57 1.27 -0.42 2.00 2.07 -1.04 -1.85 116.25 118.84 1xtb h VAL 124 Ca 0.05 -1.28 0.02 0.00 0.82 0.00 0.00 66.70 66.31 1xtb h VAL 124 Cb 0.90 1.05 -0.03 0.00 -1.52 0.00 0.00 31.29 31.69 1xtb h VAL 124 CO 0.08 0.44 0.25 -0.07 0.02 0.00 0.00 177.57 178.29 1xtb h LEU 125 N 0.83 0.40 -0.63 2.57 3.38 -1.15 0.08 115.31 120.80 1xtb h LEU 125 Ca 0.13 0.00 0.00 0.00 0.09 0.00 0.00 57.88 58.10 1xtb h LEU 125 Cb 0.69 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.33 1xtb h LEU 125 CO 0.05 0.29 0.39 0.44 0.09 0.00 0.00 178.44 179.70 1xtb h ASP 126 N 0.50 0.74 -0.80 -0.43 3.32 -0.94 -1.17 116.42 117.65 1xtb h ASP 126 Ca 0.17 -0.04 0.02 0.00 0.02 0.00 0.00 57.03 57.19 1xtb h ASP 126 Cb 0.01 -0.19 -0.04 0.00 0.22 0.00 0.00 39.33 39.33 1xtb h ASP 126 CO -0.08 0.56 0.52 0.50 -1.72 0.00 0.00 179.24 179.02 1xtb h LYS 127 N 0.85 1.01 0.10 3.56 3.64 -0.79 -0.71 116.57 124.23 1xtb h LYS 127 Ca 0.23 -0.06 -0.01 0.00 -1.27 0.00 0.00 60.65 59.54 1xtb h LYS 127 Cb -0.05 -0.23 0.00 0.00 -0.41 0.00 0.00 32.23 31.54 1xtb h LYS 127 CO -0.05 0.67 -0.05 0.52 -2.27 0.00 0.00 179.45 178.27 1xtb h MET 128 N 1.04 -0.13 -0.30 1.90 2.86 -0.35 -1.31 114.93 118.64 1xtb h MET 128 Ca 0.30 0.01 0.02 0.00 -2.06 0.00 0.00 59.70 57.97 1xtb h MET 128 Cb -0.07 0.03 -0.02 0.00 0.06 0.00 0.00 31.60 31.60 1xtb h MET 128 CO -0.08 -0.03 0.16 -0.22 1.06 0.00 0.00 176.91 177.79 1xtb h LYS 129 N -0.21 0.32 -0.90 1.72 3.64 -0.96 0.26 116.57 120.45 1xtb h LYS 129 Ca -0.01 -0.02 0.06 0.00 -1.27 0.00 0.00 60.65 59.41 1xtb h LYS 129 Cb 0.17 -0.07 -0.06 0.00 -0.41 0.00 0.00 32.23 31.86 1xtb h LYS 129 CO 0.02 0.21 0.58 0.00 -2.27 0.00 0.00 179.45 178.00 1xtb h ALA 130 N 1.15 1.52 -0.09 5.00 0.00 -1.04 0.21 119.26 126.01 1xtb h ALA 130 Ca 0.12 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.95 1xtb h ALA 130 Cb 0.03 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 17.55 1xtb h ALA 130 CO -0.08 0.35 -0.17 0.35 0.00 0.00 0.00 179.25 179.70 1xtb h PHE 131 N 1.02 0.35 -0.90 0.00 3.57 -0.35 -2.71 116.94 117.91 1xtb h PHE 131 Ca 0.39 -0.12 0.07 0.00 3.53 0.00 0.00 57.97 61.83 1xtb h PHE 131 Cb 0.20 -0.07 -0.06 0.00 2.79 0.00 0.00 35.95 38.82 1xtb h PHE 131 CO -0.00 0.77 0.59 0.00 -2.23 0.00 0.00 178.31 177.44 1xtb h GLN 133 N 1.01 0.04 -0.48 0.00 -0.00 -0.90 0.69 115.11 115.47 1xtb h GLN 133 Ca 0.39 -0.00 -0.05 0.00 -0.00 0.00 0.00 58.65 58.99 1xtb h GLN 133 Cb 0.22 -0.01 -0.02 0.00 0.00 0.00 0.00 27.48 27.67 1xtb h GLN 133 CO -0.15 0.02 0.09 0.00 0.00 0.00 0.00 178.83 178.79 1xtb h ARG 134 N 0.04 0.74 -0.03 1.69 3.08 -1.05 -1.81 114.38 117.03 1xtb h ARG 134 Ca 0.03 -0.15 -0.04 0.00 0.07 0.00 0.00 59.98 59.88 1xtb h ARG 134 Cb 0.03 -0.11 0.00 0.00 0.08 0.00 0.00 29.97 29.97 1xtb h ARG 134 CO -0.04 0.69 -0.14 0.28 -1.07 0.00 0.00 179.97 179.68 1xtb h VAL 135 N 0.71 1.48 0.00 2.04 2.07 -0.96 0.48 116.25 122.07 1xtb h VAL 135 Ca 0.15 -1.64 0.00 0.00 0.82 0.00 0.00 66.70 66.04 1xtb h VAL 135 Cb 0.31 2.48 0.00 0.00 -1.52 0.00 0.00 31.29 32.56 1xtb h VAL 135 CO 0.00 0.45 0.00 0.54 0.02 0.00 0.00 177.57 178.58 1xtb n ARG 136 N -4.62 0.15 0.00 1.57 1.74 0.21 -2.97 116.66 112.74 1xtb n ARG 136 Ca -0.09 0.26 0.11 0.00 -0.77 0.00 0.00 57.85 57.36 1xtb n ARG 136 Cb 0.41 -1.73 -0.03 0.00 -1.02 0.00 0.00 32.46 30.09 1xtb n ARG 136 CO 0.00 0.00 0.00 -1.13 -1.52 0.00 0.00 177.63 174.98 1xtb n SER 137 N -1.99 1.42 0.00 0.55 3.41 -0.68 -4.94 113.62 111.38 1xtb n SER 137 Ca 0.04 -1.18 0.00 0.00 -0.26 0.00 0.00 58.87 57.47 1xtb n SER 137 Cb 0.29 0.71 0.00 0.00 -0.26 0.00 0.00 64.21 64.96 1xtb n SER 137 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xtb n GLY 138 N 1.46 1.33 0.25 5.00 0.00 -1.16 -4.91 105.19 107.17 1xtb n GLY 138 Ca 0.07 0.00 0.01 0.00 0.00 0.00 0.00 46.02 46.10 1xtb n GLY 138 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 1xtb h ASP 139 N 0.00 0.31 -3.47 1.61 1.82 -1.50 -3.36 116.42 111.83 1xtb h ASP 139 Ca 0.00 0.08 -0.57 0.00 -0.39 0.00 0.00 57.03 56.15 1xtb h ASP 139 Cb 0.00 0.04 -0.06 0.00 0.68 0.00 0.00 39.33 39.98 1xtb h ASP 139 CO 0.00 0.17 0.91 0.86 -1.61 0.00 0.00 179.24 179.57 1xtb s TRP 140 N -6.07 2.90 0.18 0.28 -0.11 0.16 -4.99 118.94 111.28 1xtb s TRP 140 Ca -0.13 0.91 0.04 0.00 1.22 0.00 0.00 56.10 58.15 1xtb s TRP 140 Cb 0.18 -4.09 -0.04 0.00 -1.50 0.00 0.00 33.47 28.03 1xtb s TRP 140 CO 0.75 -1.18 0.23 0.15 -4.62 0.00 0.00 176.95 172.29 1xtb s LYS 141 N 4.15 3.18 0.30 5.86 -0.14 -1.26 -4.18 119.74 127.65 1xtb s LYS 141 Ca 0.49 -0.78 -0.05 0.00 -1.36 0.00 0.00 55.97 54.27 1xtb s LYS 141 Cb -0.11 -2.79 0.07 0.00 -1.68 0.00 0.00 37.83 33.33 1xtb s LYS 141 CO 0.25 0.48 0.40 0.41 -0.76 0.00 0.00 175.35 176.13 1xtb n GLY 142 N -0.72 -1.05 0.00 -3.33 0.00 0.88 -4.86 105.19 96.11 1xtb n GLY 142 Ca -0.08 -1.71 0.05 0.00 0.00 0.00 0.00 46.02 44.28 1xtb n GLY 142 CO 0.00 0.00 0.00 1.58 0.00 0.00 0.00 173.32 174.90 1xtb n TYR 143 N -2.50 0.00 -1.59 1.61 0.18 -1.26 -2.16 117.16 111.43 1xtb n TYR 143 Ca 0.05 0.00 0.04 0.00 1.88 0.00 0.00 57.90 59.87 1xtb n TYR 143 Cb 0.18 0.00 0.05 0.00 -0.38 0.00 0.00 39.34 39.19 1xtb n TYR 143 CO 0.00 0.00 0.00 0.25 -2.08 0.00 0.00 176.86 175.03 1xtb n THR 144 N -0.90 0.70 -0.98 -3.48 -2.24 -1.26 -5.00 114.28 101.12 1xtb n THR 144 Ca 0.08 -0.84 0.00 0.00 -2.27 0.00 0.00 64.05 61.02 1xtb n THR 144 Cb 0.04 0.25 0.00 0.00 -2.10 0.00 0.00 70.33 68.51 1xtb n THR 144 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xtb n GLY 145 N -0.53 0.70 3.90 3.38 0.00 -0.92 -5.04 105.19 106.68 1xtb n GLY 145 Ca 0.06 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.79 1xtb n GLY 145 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xtb s LYS 146 N -0.02 3.65 0.59 1.61 1.02 -1.26 -4.70 119.74 120.63 1xtb s LYS 146 Ca 0.00 0.12 -0.14 0.00 0.02 0.00 0.00 55.97 55.97 1xtb s LYS 146 Cb 0.00 -2.54 -0.04 0.00 -0.52 0.00 0.00 37.83 34.72 1xtb s LYS 146 CO 0.00 0.08 1.03 0.99 -0.92 0.00 0.00 175.35 176.53 1xtb s THR 147 N -2.27 4.26 -0.19 2.17 2.01 -1.26 -0.08 115.64 120.27 1xtb s THR 147 Ca 0.46 0.94 -0.27 0.00 0.31 0.00 0.00 61.69 63.12 1xtb s THR 147 Cb -0.10 -3.59 -0.00 0.00 0.01 0.00 0.00 72.50 68.81 1xtb s THR 147 CO 0.33 -0.76 0.93 -0.63 -0.69 0.00 0.00 174.62 173.79 1xtb s ILE 148 N -2.77 4.79 -0.08 1.82 -1.09 -1.26 -4.45 121.20 118.17 1xtb s ILE 148 Ca 0.59 1.82 0.11 0.00 -2.23 0.00 0.00 60.65 60.94 1xtb s ILE 148 Cb -0.13 -4.22 -0.16 0.00 -1.58 0.00 0.00 42.46 36.37 1xtb s ILE 148 CO 0.42 -0.06 0.13 0.35 -1.23 0.00 0.00 174.94 174.56 1xtb n THR 149 N 4.97 0.48 -4.51 2.92 -2.24 0.48 -4.82 114.28 111.56 1xtb n THR 149 Ca 0.08 -0.41 -0.21 0.00 -2.27 0.00 0.00 64.05 61.24 1xtb n THR 149 Cb 0.48 -0.33 -0.15 0.00 -2.10 0.00 0.00 70.33 68.22 1xtb n THR 149 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1xtb s ASP 150 N -4.03 1.40 -0.14 3.42 1.11 -0.66 -1.39 116.67 116.38 1xtb s ASP 150 Ca -0.05 -0.22 0.02 0.00 0.18 0.00 0.00 52.55 52.48 1xtb s ASP 150 Cb 0.05 -0.26 0.01 0.00 1.07 0.00 0.00 42.92 43.79 1xtb s ASP 150 CO 0.49 0.12 -0.20 -0.69 1.18 0.00 0.00 175.17 176.07 1xtb s VAL 151 N -0.07 2.21 -0.24 -1.27 1.01 0.49 0.29 120.40 122.83 1xtb s VAL 151 Ca 0.01 -0.93 -0.00 0.00 0.00 0.00 0.00 61.98 61.06 1xtb s VAL 151 Cb -0.07 -1.90 0.03 0.00 0.00 0.00 0.00 36.38 34.45 1xtb s VAL 151 CO 0.00 0.54 -0.10 -0.63 0.00 0.00 0.00 175.10 174.91 1xtb s ILE 152 N 0.80 2.56 -0.18 2.22 1.09 0.86 -0.03 121.20 128.52 1xtb s ILE 152 Ca -0.07 -1.14 -0.20 0.00 -1.10 0.00 0.00 60.65 58.13 1xtb s ILE 152 Cb -0.16 -2.30 -0.03 0.00 -1.06 0.00 0.00 42.46 38.91 1xtb s ILE 152 CO -0.01 0.22 0.61 0.21 -0.10 0.00 0.00 174.94 175.86 1xtb s ASN 153 N 1.27 6.69 -0.28 3.58 3.84 -0.02 -0.40 114.94 129.62 1xtb s ASN 153 Ca -0.01 0.84 -0.03 0.00 0.21 0.00 0.00 52.86 53.87 1xtb s ASN 153 Cb -0.17 -2.34 0.03 0.00 -0.55 0.00 0.00 41.25 38.23 1xtb s ASN 153 CO -0.06 -0.22 -0.01 -0.63 -2.79 0.00 0.00 177.10 173.38 1xtb s ILE 154 N 1.67 3.10 -0.02 -5.21 1.01 0.71 -1.02 121.20 121.44 1xtb s ILE 154 Ca 0.29 -1.14 -0.30 0.00 0.00 0.00 0.00 60.65 59.49 1xtb s ILE 154 Cb -0.16 -2.68 0.12 0.00 0.01 0.00 0.00 42.46 39.76 1xtb s ILE 154 CO 0.11 0.04 1.30 -0.83 0.00 0.00 0.00 174.94 175.55 1xtb s GLY 155 N 1.32 -0.40 0.07 6.18 0.00 -0.87 -0.69 107.32 112.93 1xtb s GLY 155 Ca -0.02 0.66 0.01 0.00 0.00 0.00 0.00 44.72 45.36 1xtb s GLY 155 CO -0.02 0.55 -0.05 -1.50 0.00 0.00 0.00 173.10 172.09 1xtb s ILE 156 N -2.37 0.45 0.00 0.90 2.07 -1.26 -3.86 121.20 117.14 1xtb s ILE 156 Ca 0.15 -1.76 0.00 0.00 -1.41 0.00 0.00 60.65 57.63 1xtb s ILE 156 Cb 0.05 -1.45 0.00 0.00 0.13 0.00 0.00 42.46 41.19 1xtb s ILE 156 CO -0.04 -0.87 0.00 0.61 -1.91 0.00 0.00 174.94 172.73 1xtb n GLY 157 N 0.23 4.21 0.29 1.50 0.00 -1.26 -1.81 105.19 108.34 1xtb n GLY 157 Ca -0.14 0.10 0.15 0.00 0.00 0.00 0.00 46.02 46.13 1xtb n GLY 157 CO 0.00 0.00 0.00 -1.33 0.00 0.00 0.00 173.32 171.99 1xtb h GLY 158 N 0.00 0.00 -2.12 -0.02 0.00 -1.97 -0.79 103.07 98.16 1xtb h GLY 158 Ca 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47.33 47.33 1xtb h GLY 158 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 176.54 177.98 1xtb n SER 159 N -3.69 3.17 0.11 0.19 7.64 -0.75 -4.50 113.62 115.79 1xtb n SER 159 Ca -0.03 -2.29 0.00 0.00 1.01 0.00 0.00 58.87 57.56 1xtb n SER 159 Cb 0.13 -0.46 0.00 0.00 -1.01 0.00 0.00 64.21 62.87 1xtb n SER 159 CO 0.00 0.00 0.00 -0.67 -3.01 0.00 0.00 175.04 171.36 1xtb n ASP 160 N 0.60 0.07 -0.20 6.43 2.03 -0.41 -4.21 116.55 120.86 1xtb n ASP 160 Ca 0.16 0.38 0.01 0.00 0.52 0.00 0.00 54.79 55.85 1xtb n ASP 160 Cb 0.61 0.23 0.10 0.00 -0.72 0.00 0.00 41.12 41.34 1xtb n ASP 160 CO 0.00 0.00 0.00 -0.07 -1.92 0.00 0.00 177.20 175.21 1xtb h LEU 161 N 0.00 -0.19 0.63 -2.67 3.38 -1.51 -2.15 115.31 112.81 1xtb h LEU 161 Ca 0.00 0.14 -0.03 0.00 0.09 0.00 0.00 57.88 58.08 1xtb h LEU 161 Cb 0.00 0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.98 1xtb h LEU 161 CO 0.00 -0.08 -0.37 1.23 0.09 0.00 0.00 178.44 179.31 1xtb h GLY 162 N 0.15 -1.01 0.88 0.83 0.00 -1.80 0.04 103.07 102.17 1xtb h GLY 162 Ca 0.32 0.41 0.03 0.00 0.00 0.00 0.00 47.33 48.09 1xtb h GLY 162 CO -0.48 -0.36 0.52 -2.55 0.00 0.00 0.00 176.54 173.66 1xtb h PRO 163 N -0.94 0.99 0.08 4.80 0.11 -1.86 -1.00 132.00 134.18 1xtb h PRO 163 Ca -0.08 -0.06 -0.00 0.00 0.11 0.00 0.00 66.00 65.97 1xtb h PRO 163 Cb 0.75 -0.22 0.00 0.00 0.11 0.00 0.00 31.00 31.64 1xtb h PRO 163 CO 0.09 0.65 -0.04 1.25 -0.21 0.00 0.00 178.00 179.74 1xtb h LEU 164 N 1.02 -0.10 -0.86 2.35 5.85 -1.32 -0.34 115.31 121.92 1xtb h LEU 164 Ca 0.32 -0.11 -0.01 0.00 0.84 0.00 0.00 57.88 58.92 1xtb h LEU 164 Cb 0.01 0.02 -0.04 0.00 0.37 0.00 0.00 40.66 41.02 1xtb h LEU 164 CO -0.11 0.06 0.51 -0.03 -0.34 0.00 0.00 178.44 178.52 1xtb h MET 165 N -0.24 1.17 -0.17 1.25 4.05 -0.78 -1.74 114.93 118.47 1xtb h MET 165 Ca -0.01 -0.11 -0.10 0.00 -0.28 0.00 0.00 59.70 59.19 1xtb h MET 165 Cb 0.20 -0.24 0.00 0.00 -0.80 0.00 0.00 31.60 30.76 1xtb h MET 165 CO 0.02 0.83 -0.30 0.28 0.23 0.00 0.00 176.91 177.96 1xtb h VAL 166 N 1.18 1.35 -0.19 -5.77 2.07 -1.10 -0.98 116.25 112.81 1xtb h VAL 166 Ca 0.31 -1.54 -0.04 0.00 0.82 0.00 0.00 66.70 66.25 1xtb h VAL 166 Cb -0.03 1.92 -0.01 0.00 -1.52 0.00 0.00 31.29 31.65 1xtb h VAL 166 CO -0.06 0.47 -0.07 0.71 0.02 0.00 0.00 177.57 178.64 1xtb h THR 167 N 0.15 1.16 -0.20 2.57 1.35 -0.95 0.85 112.91 117.84 1xtb h THR 167 Ca 0.01 -0.68 -0.07 0.00 -0.55 0.00 0.00 66.41 65.12 1xtb h THR 167 Cb 0.89 1.09 -0.00 0.00 -1.73 0.00 0.00 68.15 68.40 1xtb h THR 167 CO 0.07 0.22 -0.15 -0.33 -0.25 0.00 0.00 175.52 175.08 1xtb h GLU 168 N 0.28 0.45 -0.33 4.72 4.39 -1.22 -2.55 114.58 120.31 1xtb h GLU 168 Ca 0.06 -0.22 -0.07 0.00 0.34 0.00 0.00 59.36 59.48 1xtb h GLU 168 Cb 0.30 -0.00 -0.02 0.00 -0.10 0.00 0.00 28.75 28.93 1xtb h GLU 168 CO 0.01 0.77 -0.09 0.00 -1.16 0.00 0.00 179.01 178.55 1xtb h ALA 169 N 0.67 1.24 -0.66 3.43 0.00 -0.51 -3.09 119.26 120.34 1xtb h ALA 169 Ca 0.04 -0.26 -0.28 0.00 0.00 0.00 0.00 54.91 54.41 1xtb h ALA 169 Cb 0.67 -0.15 -0.17 0.00 0.00 0.00 0.00 17.79 18.14 1xtb h ALA 169 CO 0.04 0.50 0.26 1.28 0.00 0.00 0.00 179.25 181.33 1xtb n LEU 170 N -4.22 5.50 -0.30 0.00 4.77 0.23 -4.69 117.00 118.30 1xtb n LEU 170 Ca 0.01 -3.49 0.15 0.00 -0.03 0.00 0.00 56.01 52.65 1xtb n LEU 170 Cb 0.31 -0.72 0.40 0.00 -2.33 0.00 0.00 43.42 41.07 1xtb n LEU 170 CO 0.40 1.00 1.21 0.50 -1.33 0.00 0.00 177.39 179.18 1xtb h LYS 171 N 1.57 0.62 0.00 3.23 1.63 -1.37 -0.31 116.57 121.94 1xtb h LYS 171 Ca 0.34 -0.04 0.00 0.00 -0.85 0.00 0.00 60.65 60.11 1xtb h LYS 171 Cb 2.22 -0.14 0.00 0.00 -0.60 0.00 0.00 32.23 33.71 1xtb h LYS 171 CO 0.70 0.41 0.00 -1.35 -3.45 0.00 0.00 179.45 175.76 1xtb h PRO 172 N 0.64 0.00 -0.61 1.90 0.11 -1.88 -1.77 132.00 130.39 1xtb h PRO 172 Ca 0.51 0.00 -0.07 0.00 0.11 0.00 0.00 66.00 66.55 1xtb h PRO 172 Cb 0.94 0.00 -0.04 0.00 0.11 0.00 0.00 31.00 32.01 1xtb h PRO 172 CO -0.26 0.00 0.08 0.66 -0.21 0.00 0.00 178.00 178.27 1xtb n TYR 173 N -2.96 2.15 -0.04 0.65 4.02 -0.13 -4.37 117.16 116.48 1xtb n TYR 173 Ca -0.02 -0.89 0.11 0.00 -0.01 0.00 0.00 57.90 57.09 1xtb n TYR 173 Cb 0.11 -0.56 0.29 0.00 -0.02 0.00 0.00 39.34 39.15 1xtb n TYR 173 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1xtb n SER 174 N 0.32 3.62 -4.68 7.72 3.41 -0.66 -4.26 113.62 119.09 1xtb n SER 174 Ca 0.32 -1.99 -0.45 0.00 -0.26 0.00 0.00 58.87 56.48 1xtb n SER 174 Cb 1.25 -0.40 -0.04 0.00 -0.26 0.00 0.00 64.21 64.76 1xtb n SER 174 CO 0.00 0.00 0.00 -1.20 -0.16 0.00 0.00 175.04 173.68 1xtb n SER 175 N 1.51 3.53 0.00 4.04 7.64 -1.26 -1.26 113.62 127.81 1xtb n SER 175 Ca 0.22 1.03 0.00 0.00 1.01 0.00 0.00 58.87 61.13 1xtb n SER 175 Cb 0.59 -1.46 0.00 0.00 -1.01 0.00 0.00 64.21 62.33 1xtb n SER 175 CO 0.00 0.00 0.00 0.61 -3.01 0.00 0.00 175.04 172.64 1xtb n GLY 176 N 3.93 0.66 3.70 0.23 0.00 -1.26 -4.99 105.19 107.46 1xtb n GLY 176 Ca 0.18 0.00 -0.23 0.00 0.00 0.00 0.00 46.02 45.98 1xtb n GLY 176 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 1xtb s GLY 177 N -1.97 1.58 0.88 -0.02 0.00 -0.39 -4.99 107.32 102.40 1xtb s GLY 177 Ca 0.00 -1.58 -0.11 0.00 0.00 0.00 0.00 44.72 43.03 1xtb s GLY 177 CO 0.00 -1.64 1.09 -4.14 0.00 0.00 0.00 173.10 168.42 1xtb s PRO 178 N -3.73 1.42 0.11 2.90 0.02 -1.26 -4.98 135.00 129.48 1xtb s PRO 178 Ca 0.32 0.86 -0.30 0.00 0.02 0.00 0.00 61.00 61.90 1xtb s PRO 178 Cb -0.07 -1.82 -0.06 0.00 0.02 0.00 0.00 34.50 32.57 1xtb s PRO 178 CO 0.22 -2.14 1.03 1.03 -0.33 0.00 0.00 177.00 176.81 1xtb s ARG 179 N -4.94 4.62 -0.11 5.54 0.52 -0.48 -4.75 118.95 119.35 1xtb s ARG 179 Ca 0.63 1.56 -0.03 0.00 -0.52 0.00 0.00 55.73 57.37 1xtb s ARG 179 Cb -0.18 -3.36 -0.03 0.00 0.52 0.00 0.00 34.95 31.90 1xtb s ARG 179 CO 0.57 0.08 0.01 0.14 0.02 0.00 0.00 175.30 176.12 1xtb s VAL 180 N 0.20 4.34 0.15 3.52 -7.23 -1.26 -0.38 120.40 119.74 1xtb s VAL 180 Ca 0.50 -0.23 0.09 0.00 -1.81 0.00 0.00 61.98 60.53 1xtb s VAL 180 Cb -0.25 -2.85 -0.04 0.00 0.56 0.00 0.00 36.38 33.79 1xtb s VAL 180 CO 0.31 0.58 -0.20 0.26 -0.31 0.00 0.00 175.10 175.73 1xtb s TRP 181 N -0.59 1.89 -0.11 2.82 0.52 0.96 -4.96 118.94 119.47 1xtb s TRP 181 Ca 0.10 -0.44 -0.01 0.00 0.02 0.00 0.00 56.10 55.78 1xtb s TRP 181 Cb -0.12 -0.97 0.03 0.00 -1.15 0.00 0.00 33.47 31.26 1xtb s TRP 181 CO 0.02 0.32 -0.07 -0.06 0.02 0.00 0.00 176.95 177.18 1xtb s PHE 182 N -1.72 1.42 -0.18 -1.98 0.40 -1.26 -0.84 117.98 113.82 1xtb s PHE 182 Ca 0.14 -0.72 -0.02 0.00 -0.60 0.00 0.00 56.93 55.73 1xtb s PHE 182 Cb -0.07 -1.20 -0.01 0.00 0.51 0.00 0.00 43.02 42.25 1xtb s PHE 182 CO 0.06 -0.51 -0.10 0.08 0.70 0.00 0.00 175.22 175.45 1xtb s VAL 183 N 1.73 3.02 0.00 -0.44 1.01 -0.19 -4.98 120.40 120.55 1xtb s VAL 183 Ca 0.05 -0.63 0.00 0.00 0.00 0.00 0.00 61.98 61.39 1xtb s VAL 183 Cb -0.13 -2.32 0.00 0.00 0.00 0.00 0.00 36.38 33.93 1xtb s VAL 183 CO -0.08 0.48 0.00 -1.54 0.00 0.00 0.00 175.10 173.96 1xtb n SER 184 N 4.29 0.19 -4.75 3.32 3.41 -1.25 -2.05 113.62 116.77 1xtb n SER 184 Ca -0.19 0.00 -0.39 0.00 -0.26 0.00 0.00 58.87 58.04 1xtb n SER 184 Cb 0.51 0.00 0.04 0.00 -0.26 0.00 0.00 64.21 64.50 1xtb n SER 184 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 1xtb s ASN 185 N -4.76 5.40 0.38 4.04 3.84 -1.26 -4.65 114.94 117.93 1xtb s ASN 185 Ca 0.00 2.83 0.20 0.00 0.21 0.00 0.00 52.86 56.10 1xtb s ASN 185 Cb 0.00 -2.64 0.63 0.00 -0.55 0.00 0.00 41.25 38.69 1xtb s ASN 185 CO 0.00 -1.49 1.70 -0.29 -2.79 0.00 0.00 177.10 174.23 1xtb h ILE 186 N 1.67 0.71 -1.08 -5.21 6.09 -1.99 -3.44 117.51 114.26 1xtb h ILE 186 Ca -0.51 -1.50 -0.70 0.00 -1.37 0.00 0.00 64.86 60.78 1xtb h ILE 186 Cb 1.29 1.98 -0.01 0.00 0.47 0.00 0.00 36.82 40.55 1xtb h ILE 186 CO 0.58 0.32 1.28 -0.67 -3.07 0.00 0.00 178.15 176.59 1xtb n ASP 187 N -3.39 2.06 -0.28 2.19 4.64 -1.26 -4.76 116.55 115.75 1xtb n ASP 187 Ca 0.01 0.62 0.34 0.00 -1.38 0.00 0.00 54.79 54.37 1xtb n ASP 187 Cb 0.53 -1.19 0.69 0.00 -1.04 0.00 0.00 41.12 40.11 1xtb n ASP 187 CO 0.00 0.00 0.00 1.23 -0.82 0.00 0.00 177.20 177.61 1xtb h GLY 188 N 10.67 0.00 0.52 0.27 0.00 -2.02 0.29 103.07 112.79 1xtb h GLY 188 Ca -0.30 0.00 0.10 0.00 0.00 0.00 0.00 47.33 47.13 1xtb h GLY 188 CO 1.01 0.00 0.56 -0.84 0.00 0.00 0.00 176.54 177.27 1xtb h THR 189 N 0.00 0.93 0.67 4.70 2.02 -1.94 -0.54 112.91 118.76 1xtb h THR 189 Ca 0.54 -0.32 -0.03 0.00 0.77 0.00 0.00 66.41 67.37 1xtb h THR 189 Cb 2.46 -0.07 0.01 0.00 -1.74 0.00 0.00 68.15 68.80 1xtb h THR 189 CO -0.01 0.17 -0.33 -0.74 0.37 0.00 0.00 175.52 174.98 1xtb h HIS 190 N 0.92 -0.87 -0.35 3.16 2.76 -1.24 -0.81 115.15 118.73 1xtb h HIS 190 Ca 0.45 -0.02 -0.06 0.00 -2.20 0.00 0.00 60.37 58.54 1xtb h HIS 190 Cb 0.40 0.29 -0.01 0.00 1.55 0.00 0.00 27.41 29.64 1xtb h HIS 190 CO -0.03 -0.54 -0.02 0.97 -1.30 0.00 0.00 177.93 177.01 1xtb h ILE 191 N -0.92 1.27 -0.14 6.26 6.09 -1.69 -2.79 117.51 125.58 1xtb h ILE 191 Ca -0.09 -1.02 0.04 0.00 -1.37 0.00 0.00 64.86 62.42 1xtb h ILE 191 Cb 0.71 1.24 -0.04 0.00 0.47 0.00 0.00 36.82 39.20 1xtb h ILE 191 CO 0.14 0.34 -0.13 0.00 -3.07 0.00 0.00 178.15 175.43 1xtb h ALA 192 N 0.85 -0.03 0.00 0.18 0.00 -1.05 0.34 119.26 119.54 1xtb h ALA 192 Ca 0.10 0.05 -0.05 0.00 0.00 0.00 0.00 54.91 55.01 1xtb h ALA 192 Cb 0.49 0.27 -0.01 0.00 0.00 0.00 0.00 17.79 18.54 1xtb h ALA 192 CO 0.02 -0.57 -0.23 0.87 0.00 0.00 0.00 179.25 179.34 1xtb h LYS 193 N -0.15 0.00 0.07 0.00 1.79 -1.19 -2.09 116.57 115.01 1xtb h LYS 193 Ca 0.09 0.00 -0.16 0.00 -2.18 0.00 0.00 60.65 58.40 1xtb h LYS 193 Cb 0.28 0.00 0.02 0.00 -1.58 0.00 0.00 32.23 30.95 1xtb h LYS 193 CO -0.23 0.23 -0.67 1.15 -1.08 0.00 0.00 179.45 178.85 1xtb h THR 194 N 0.00 1.49 0.00 -0.16 2.02 -1.10 -3.29 112.91 111.87 1xtb h THR 194 Ca -0.00 -2.31 -0.05 0.00 0.77 0.00 0.00 66.41 64.82 1xtb h THR 194 Cb 0.62 2.94 -0.01 0.00 -1.74 0.00 0.00 68.15 69.96 1xtb h THR 194 CO 0.03 0.66 -0.24 -0.07 0.37 0.00 0.00 175.52 176.27 1xtb h LEU 195 N -0.29 0.00 -1.51 2.58 3.38 -0.86 -2.98 115.31 115.64 1xtb h LEU 195 Ca -0.10 0.00 0.07 0.00 0.09 0.00 0.00 57.88 57.94 1xtb h LEU 195 Cb 1.45 0.00 -0.04 0.00 0.09 0.00 0.00 40.66 42.16 1xtb h LEU 195 CO 0.13 0.24 0.42 0.00 0.09 0.00 0.00 178.44 179.32 1xtb h ALA 196 N 1.76 1.84 -0.95 1.53 0.00 -1.44 -2.49 119.26 119.51 1xtb h ALA 196 Ca -0.00 -0.02 -0.65 0.00 0.00 0.00 0.00 54.91 54.24 1xtb h ALA 196 Cb 0.62 -0.14 -0.32 0.00 0.00 0.00 0.00 17.79 17.95 1xtb h ALA 196 CO 0.03 0.05 0.52 0.00 0.00 0.00 0.00 179.25 179.85 1xtb s LEU 198 N -3.78 2.07 -0.38 0.00 1.43 -0.94 -5.11 118.68 111.97 1xtb s LEU 198 Ca 0.62 -0.19 -0.16 0.00 -1.03 0.00 0.00 54.13 53.38 1xtb s LEU 198 Cb 0.49 -0.12 0.01 0.00 0.03 0.00 0.00 46.19 46.60 1xtb s LEU 198 CO 0.00 -0.05 0.36 0.21 0.23 0.00 0.00 176.35 177.11 1xtb s ASN 199 N -0.48 6.16 0.34 2.29 3.84 -1.26 -4.94 114.94 120.89 1xtb s ASN 199 Ca -0.03 -0.54 0.16 0.00 0.21 0.00 0.00 52.86 52.66 1xtb s ASN 199 Cb -0.04 -2.19 0.86 0.00 -0.55 0.00 0.00 41.25 39.33 1xtb s ASN 199 CO -0.00 -0.44 1.41 1.55 -2.79 0.00 0.00 177.10 176.83 1xtb h PRO 200 N 8.59 0.00 0.04 0.43 0.13 -1.95 -1.75 132.00 137.50 1xtb h PRO 200 Ca -0.28 0.00 -0.00 0.00 -0.87 0.00 0.00 66.00 64.85 1xtb h PRO 200 Cb 1.13 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.26 1xtb h PRO 200 CO 0.73 0.00 -0.02 0.93 -0.23 0.00 0.00 178.00 179.41 1xtb h GLU 201 N 0.00 -0.05 -0.64 0.86 5.08 -1.98 -3.31 114.58 114.54 1xtb h GLU 201 Ca 0.00 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.36 1xtb h GLU 201 Cb 0.45 0.01 0.00 0.00 0.50 0.00 0.00 28.75 29.71 1xtb h GLU 201 CO 0.00 0.58 0.00 -1.13 -1.00 0.00 0.00 179.01 177.46 1xtb n SER 202 N -4.79 4.83 -4.67 1.42 3.41 -0.71 -4.48 113.62 108.62 1xtb n SER 202 Ca -0.09 -2.67 -0.35 0.00 -0.26 0.00 0.00 58.87 55.51 1xtb n SER 202 Cb 0.32 -0.62 -0.09 0.00 -0.26 0.00 0.00 64.21 63.56 1xtb n SER 202 CO 0.00 0.00 0.00 -0.44 -0.16 0.00 0.00 175.04 174.44 1xtb s SER 203 N -0.73 5.81 -0.16 4.04 0.01 -0.86 -0.39 113.70 121.41 1xtb s SER 203 Ca 0.47 0.14 -0.00 0.00 1.31 0.00 0.00 55.95 57.86 1xtb s SER 203 Cb 0.34 -1.99 -0.00 0.00 0.21 0.00 0.00 66.02 64.57 1xtb s SER 203 CO 0.17 0.19 -0.15 -0.22 0.41 0.00 0.00 173.24 173.64 1xtb s LEU 204 N 0.29 2.49 -0.12 2.44 2.96 0.15 -4.82 118.68 122.06 1xtb s LEU 204 Ca 0.05 -0.48 -0.06 0.00 -0.22 0.00 0.00 54.13 53.42 1xtb s LEU 204 Cb -0.12 -1.57 -0.04 0.00 0.50 0.00 0.00 46.19 44.96 1xtb s LEU 204 CO -0.00 0.07 0.11 -0.36 -1.32 0.00 0.00 176.35 174.84 1xtb s PHE 205 N 0.93 3.50 -0.27 5.38 0.40 0.04 -0.10 117.98 127.86 1xtb s PHE 205 Ca -0.03 0.44 0.01 0.00 -0.60 0.00 0.00 56.93 56.75 1xtb s PHE 205 Cb -0.15 -1.94 0.06 0.00 0.51 0.00 0.00 43.02 41.50 1xtb s PHE 205 CO -0.02 0.63 -0.08 0.42 0.70 0.00 0.00 175.22 176.88 1xtb s ILE 206 N -0.82 2.44 -0.59 0.64 1.01 0.47 -1.78 121.20 122.57 1xtb s ILE 206 Ca 0.14 -1.54 -0.22 0.00 0.00 0.00 0.00 60.65 59.02 1xtb s ILE 206 Cb -0.12 -2.42 0.06 0.00 0.01 0.00 0.00 42.46 39.99 1xtb s ILE 206 CO 0.03 -0.04 0.88 -0.63 0.00 0.00 0.00 174.94 175.17 1xtb s ILE 207 N 1.15 4.48 -0.38 2.92 -1.09 -0.46 -0.21 121.20 127.62 1xtb s ILE 207 Ca -0.08 -0.21 -0.15 0.00 -2.23 0.00 0.00 60.65 57.99 1xtb s ILE 207 Cb -0.20 -4.55 0.00 0.00 -1.58 0.00 0.00 42.46 36.13 1xtb s ILE 207 CO -0.04 -1.20 0.30 0.00 -1.23 0.00 0.00 174.94 172.78 1xtb s ALA 208 N 3.67 3.48 -0.30 9.38 0.00 0.13 -1.49 121.76 136.64 1xtb s ALA 208 Ca 0.23 -1.51 -0.05 0.00 0.00 0.00 0.00 51.96 50.63 1xtb s ALA 208 Cb -0.16 -2.82 0.18 0.00 0.00 0.00 0.00 23.12 20.31 1xtb s ALA 208 CO 0.13 -1.25 0.69 0.45 0.00 0.00 0.00 175.76 175.78 1xtb s SER 209 N 1.72 -1.18 0.12 0.00 0.15 -0.58 -4.25 113.70 109.67 1xtb s SER 209 Ca 0.07 0.88 -0.26 0.00 0.70 0.00 0.00 55.95 57.34 1xtb s SER 209 Cb -0.18 2.05 -0.06 0.00 -1.71 0.00 0.00 66.02 66.12 1xtb s SER 209 CO 0.11 -0.22 1.64 0.50 1.20 0.00 0.00 173.24 176.46 1xtb h LYS 210 N 7.98 -0.41 0.00 5.44 3.64 -1.95 -2.65 116.57 128.62 1xtb h LYS 210 Ca -0.21 0.03 -0.16 0.00 -1.27 0.00 0.00 60.65 59.05 1xtb h LYS 210 Cb 1.15 0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 33.04 1xtb h LYS 210 CO 0.18 -0.27 -0.79 1.79 -2.27 0.00 0.00 179.45 178.08 1xtb h THR 211 N -0.42 1.17 -3.00 1.00 1.35 -1.96 -2.46 112.91 108.58 1xtb h THR 211 Ca 0.05 -2.69 -0.41 0.00 -0.55 0.00 0.00 66.41 62.82 1xtb h THR 211 Cb 0.49 2.56 -0.01 0.00 -1.73 0.00 0.00 68.15 69.46 1xtb h THR 211 CO -0.20 0.67 -0.53 0.33 -0.25 0.00 0.00 175.52 175.53 1xtb n PHE 212 N -3.25 -1.03 -0.11 4.73 7.35 -1.00 -4.78 117.46 119.37 1xtb n PHE 212 Ca -0.00 0.03 0.00 0.00 -0.76 0.00 0.00 57.45 56.72 1xtb n PHE 212 Cb 0.83 -3.95 0.00 0.00 0.35 0.00 0.00 39.48 36.71 1xtb n PHE 212 CO 0.00 0.00 0.00 0.25 -0.76 0.00 0.00 176.76 176.25 1xtb n THR 213 N -4.05 0.00 -1.67 -2.13 -2.24 -1.26 -4.92 114.28 98.02 1xtb n THR 213 Ca -0.24 -0.18 -0.49 0.00 -2.27 0.00 0.00 64.05 60.88 1xtb n THR 213 Cb 0.68 1.11 -0.05 0.00 -2.10 0.00 0.00 70.33 69.97 1xtb n THR 213 CO 0.00 0.00 0.00 0.41 -0.57 0.00 0.00 175.07 174.91 1xtb n THR 214 N -0.30 0.22 -0.05 4.28 -1.04 -1.26 -4.85 114.28 111.28 1xtb n THR 214 Ca 0.00 -0.04 -0.08 0.00 -2.04 0.00 0.00 64.05 61.89 1xtb n THR 214 Cb 0.03 -1.51 -0.01 0.00 -1.82 0.00 0.00 70.33 67.01 1xtb n THR 214 CO 0.00 0.00 0.00 -0.61 -0.64 0.00 0.00 175.07 173.82 1xtb h GLN 215 N 6.91 -0.11 0.15 -2.82 4.15 -1.98 -0.81 115.11 120.59 1xtb h GLN 215 Ca -0.47 0.01 0.01 0.00 0.77 0.00 0.00 58.65 58.98 1xtb h GLN 215 Cb 1.28 0.02 -0.03 0.00 0.21 0.00 0.00 27.48 28.96 1xtb h GLN 215 CO 0.90 -0.07 -0.26 0.93 -1.93 0.00 0.00 178.83 178.39 1xtb h GLU 216 N -0.11 -0.47 0.56 1.69 3.07 -1.93 -0.32 114.58 117.07 1xtb h GLU 216 Ca 0.13 0.03 -0.03 0.00 -0.50 0.00 0.00 59.36 58.99 1xtb h GLU 216 Cb 0.31 0.11 0.01 0.00 -0.84 0.00 0.00 28.75 28.33 1xtb h GLU 216 CO -0.31 -0.31 -0.27 1.15 -1.40 0.00 0.00 179.01 177.87 1xtb h THR 217 N -0.49 0.45 -1.00 1.13 2.02 -1.81 -0.05 112.91 113.16 1xtb h THR 217 Ca 0.02 -0.02 0.05 0.00 0.77 0.00 0.00 66.41 67.24 1xtb h THR 217 Cb 0.50 0.46 -0.06 0.00 -1.74 0.00 0.00 68.15 67.31 1xtb h THR 217 CO -0.13 0.00 0.65 0.40 0.37 0.00 0.00 175.52 176.81 1xtb h ILE 218 N -0.76 1.13 -0.24 3.11 1.08 -1.14 0.18 117.51 120.86 1xtb h ILE 218 Ca -0.08 -0.42 -0.03 0.00 -0.39 0.00 0.00 64.86 63.94 1xtb h ILE 218 Cb 0.58 -0.20 -0.01 0.00 -3.07 0.00 0.00 36.82 34.12 1xtb h ILE 218 CO 0.13 0.22 0.03 0.74 -0.69 0.00 0.00 178.15 178.58 1xtb h THR 219 N 1.22 1.24 -0.73 -0.27 2.02 -0.90 -1.02 112.91 114.47 1xtb h THR 219 Ca 0.42 -0.80 0.00 0.00 0.77 0.00 0.00 66.41 66.80 1xtb h THR 219 Cb 0.10 1.29 -0.04 0.00 -1.74 0.00 0.00 68.15 67.77 1xtb h THR 219 CO -0.15 0.25 0.46 0.78 0.37 0.00 0.00 175.52 177.23 1xtb h ASN 220 N 0.20 0.86 -0.63 4.18 2.35 -0.41 -1.59 115.58 120.55 1xtb h ASN 220 Ca 0.07 -0.04 0.00 0.00 -0.55 0.00 0.00 56.30 55.78 1xtb h ASN 220 Cb 0.35 -0.22 -0.03 0.00 0.05 0.00 0.00 38.32 38.47 1xtb h ASN 220 CO 0.01 0.65 0.40 0.00 -1.65 0.00 0.00 177.43 176.83 1xtb h ALA 221 N 1.25 0.80 -0.33 -0.83 0.00 -0.46 0.24 119.26 119.92 1xtb h ALA 221 Ca 0.27 -0.06 -0.08 0.00 0.00 0.00 0.00 54.91 55.04 1xtb h ALA 221 Cb -0.08 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.44 1xtb h ALA 221 CO -0.05 0.25 -0.14 0.87 0.00 0.00 0.00 179.25 180.17 1xtb h LYS 222 N 0.85 0.59 -0.26 0.00 1.57 -0.87 -0.84 116.57 117.60 1xtb h LYS 222 Ca 0.23 -0.19 -0.15 0.00 -1.87 0.00 0.00 60.65 58.67 1xtb h LYS 222 Cb -0.07 -0.05 -0.01 0.00 0.08 0.00 0.00 32.23 32.18 1xtb h LYS 222 CO -0.05 0.71 -0.45 1.15 -0.57 0.00 0.00 179.45 180.25 1xtb h THR 223 N 0.54 1.30 -0.48 -0.16 2.02 -0.80 -1.64 112.91 113.69 1xtb h THR 223 Ca 0.09 -1.64 -0.06 0.00 0.77 0.00 0.00 66.41 65.58 1xtb h THR 223 Cb 0.55 1.58 -0.02 0.00 -1.74 0.00 0.00 68.15 68.52 1xtb h THR 223 CO 0.03 0.52 0.08 0.00 0.37 0.00 0.00 175.52 176.53 1xtb h ALA 224 N 0.98 0.64 -0.73 6.16 0.00 -0.58 -1.02 119.26 124.70 1xtb h ALA 224 Ca 0.03 -0.23 -0.03 0.00 0.00 0.00 0.00 54.91 54.69 1xtb h ALA 224 Cb 0.98 -0.18 -0.03 0.00 0.00 0.00 0.00 17.79 18.56 1xtb h ALA 224 CO 0.09 0.36 0.33 -0.22 0.00 0.00 0.00 179.25 179.81 1xtb h LYS 225 N 0.66 1.06 -0.30 0.00 3.64 -1.00 0.13 116.57 120.77 1xtb h LYS 225 Ca 0.15 -0.17 -0.01 0.00 -1.27 0.00 0.00 60.65 59.34 1xtb h LYS 225 Cb 0.38 -0.19 -0.01 0.00 -0.41 0.00 0.00 32.23 32.00 1xtb h LYS 225 CO 0.01 0.85 0.13 -0.44 -2.27 0.00 0.00 179.45 177.73 1xtb h ASP 226 N 1.03 0.40 -0.54 4.20 3.45 -1.08 0.26 116.42 124.14 1xtb h ASP 226 Ca 0.25 -0.15 0.04 0.00 0.43 0.00 0.00 57.03 57.60 1xtb h ASP 226 Cb 0.15 -0.10 -0.04 0.00 -0.56 0.00 0.00 39.33 38.77 1xtb h ASP 226 CO -0.03 0.43 0.30 -0.25 -1.57 0.00 0.00 179.24 178.13 1xtb h TRP 227 N 0.34 0.56 -0.08 4.55 7.01 -0.79 -0.54 115.95 127.01 1xtb h TRP 227 Ca 0.10 0.02 -0.01 0.00 2.11 0.00 0.00 58.89 61.11 1xtb h TRP 227 Cb 0.15 -0.18 -0.00 0.00 -2.10 0.00 0.00 29.16 27.03 1xtb h TRP 227 CO -0.01 0.30 0.02 0.35 -2.79 0.00 0.00 178.44 176.31 1xtb h PHE 228 N 0.59 0.12 0.00 2.65 3.04 -0.37 -3.11 116.94 119.87 1xtb h PHE 228 Ca 0.23 -0.01 -0.04 0.00 3.98 0.00 0.00 57.97 62.13 1xtb h PHE 228 Cb 0.08 -0.04 -0.01 0.00 2.56 0.00 0.00 35.95 38.55 1xtb h PHE 228 CO -0.08 0.28 -0.17 -0.07 -2.02 0.00 0.00 178.31 176.24 1xtb h LEU 229 N -0.07 0.00 -2.19 0.59 4.07 -0.20 -0.39 115.31 117.13 1xtb h LEU 229 Ca 0.02 0.00 -0.01 0.00 0.08 0.00 0.00 57.88 57.97 1xtb h LEU 229 Cb 0.21 0.00 -0.00 0.00 1.08 0.00 0.00 40.66 41.95 1xtb h LEU 229 CO -0.00 0.17 -0.06 -0.07 -1.08 0.00 0.00 178.44 177.40 1xtb h LEU 230 N 0.00 0.00 0.00 1.67 4.07 -1.02 0.50 115.31 120.52 1xtb h LEU 230 Ca -0.00 0.00 -0.41 0.00 0.08 0.00 0.00 57.88 57.55 1xtb h LEU 230 Cb 0.31 0.00 -0.07 0.00 1.08 0.00 0.00 40.66 41.99 1xtb h LEU 230 CO 0.02 0.06 -2.42 -0.24 -1.08 0.00 0.00 178.44 174.78 1xtb n SER 231 N -3.71 1.96 -0.81 -0.43 2.88 -0.73 -4.53 113.62 108.25 1xtb n SER 231 Ca -0.02 0.12 0.11 0.00 -1.33 0.00 0.00 58.87 57.74 1xtb n SER 231 Cb 0.16 -0.59 0.29 0.00 -0.75 0.00 0.00 64.21 63.32 1xtb n SER 231 CO 0.00 0.00 0.00 0.00 -1.23 0.00 0.00 175.04 173.81 1xtb n ALA 232 N -3.74 2.47 -0.02 -1.46 0.00 -0.23 -4.99 120.51 112.54 1xtb n ALA 232 Ca -0.48 -0.73 0.00 0.00 0.00 0.00 0.00 53.44 52.24 1xtb n ALA 232 Cb 0.91 -0.99 0.00 0.00 0.00 0.00 0.00 19.45 19.36 1xtb n ALA 232 CO 0.00 0.00 0.00 1.63 0.00 0.00 0.00 177.50 179.13 1xtb n LYS 233 N 0.81 0.00 0.00 0.00 5.02 0.17 -4.81 118.16 119.35 1xtb n LYS 233 Ca 0.17 0.00 0.00 0.00 -2.02 0.00 0.00 58.31 56.46 1xtb n LYS 233 Cb 0.44 0.00 0.00 0.00 -0.02 0.00 0.00 35.03 35.45 1xtb n LYS 233 CO 0.00 0.00 0.00 -3.47 -0.52 0.00 0.00 177.40 173.41 1xtb n ASP 234 N 0.08 0.00 -0.23 4.39 -0.08 -1.26 -5.07 116.55 114.38 1xtb n ASP 234 Ca 0.00 0.00 0.04 0.00 -1.51 0.00 0.00 54.79 53.32 1xtb n ASP 234 Cb 0.00 0.00 0.29 0.00 2.34 0.00 0.00 41.12 43.75 1xtb n ASP 234 CO 0.00 0.00 0.00 -0.65 0.12 0.00 0.00 177.20 176.67 1xtb h PRO 235 N 0.00 0.89 0.00 -0.67 0.11 -1.96 -2.62 132.00 127.75 1xtb h PRO 235 Ca 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 66.00 66.06 1xtb h PRO 235 Cb 0.00 -0.20 0.00 0.00 0.11 0.00 0.00 31.00 30.91 1xtb h PRO 235 CO 0.00 0.59 0.00 -1.13 -0.21 0.00 0.00 178.00 177.25 1xtb n SER 236 N -4.47 0.00 -0.15 -2.05 3.41 -1.26 -1.77 113.62 107.33 1xtb n SER 236 Ca 0.11 0.33 0.11 0.00 -0.26 0.00 0.00 58.87 59.16 1xtb n SER 236 Cb 0.16 -0.35 0.12 0.00 -0.26 0.00 0.00 64.21 63.88 1xtb n SER 236 CO 0.00 0.00 0.00 0.35 -0.16 0.00 0.00 175.04 175.23 1xtb n THR 237 N -1.35 0.00 0.26 6.66 -2.24 -0.99 -4.01 114.28 112.61 1xtb n THR 237 Ca 0.01 -0.08 0.12 0.00 -2.27 0.00 0.00 64.05 61.83 1xtb n THR 237 Cb 0.02 0.71 0.72 0.00 -2.10 0.00 0.00 70.33 69.67 1xtb n THR 237 CO 0.00 0.00 0.00 -0.37 -0.57 0.00 0.00 175.07 174.13 1xtb h VAL 238 N 0.76 0.62 0.00 2.28 -1.51 -1.55 -1.07 116.25 115.77 1xtb h VAL 238 Ca 0.00 -0.51 0.00 0.00 -1.23 0.00 0.00 66.70 64.96 1xtb h VAL 238 Cb 0.55 1.32 0.00 0.00 -2.13 0.00 0.00 31.29 31.04 1xtb h VAL 238 CO 0.00 0.12 0.00 0.00 -1.23 0.00 0.00 177.57 176.46 1xtb h ALA 239 N 1.88 1.00 0.00 5.19 0.00 -1.79 0.62 119.26 126.16 1xtb h ALA 239 Ca -0.00 0.00 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1xtb h ALA 239 Cb 0.31 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.10 1xtb h ALA 239 CO 0.02 0.00 -1.64 1.63 0.00 0.00 0.00 179.25 179.26 1xtb n LYS 240 N -2.36 0.60 -0.01 0.00 5.02 -0.41 -4.48 118.16 116.52 1xtb n LYS 240 Ca 0.01 -0.09 0.00 0.00 -2.02 0.00 0.00 58.31 56.21 1xtb n LYS 240 Cb 0.19 -1.61 0.01 0.00 -0.02 0.00 0.00 35.03 33.60 1xtb n LYS 240 CO 0.00 0.00 0.00 0.72 -0.52 0.00 0.00 177.40 177.60 1xtb n HIS 241 N -2.33 0.02 -3.67 2.13 8.25 -0.84 -4.87 115.22 113.91 1xtb n HIS 241 Ca -0.02 -0.36 -0.22 0.00 -0.26 0.00 0.00 57.72 56.86 1xtb n HIS 241 Cb 0.55 -0.03 -0.18 0.00 1.12 0.00 0.00 29.99 31.45 1xtb n HIS 241 CO 0.00 0.00 0.00 -0.06 0.64 0.00 0.00 176.34 176.92 1xtb s PHE 242 N -0.74 0.16 0.32 4.41 0.40 0.15 -0.78 117.98 121.90 1xtb s PHE 242 Ca 0.01 0.09 0.10 0.00 -0.60 0.00 0.00 56.93 56.53 1xtb s PHE 242 Cb 0.01 -0.56 -0.06 0.00 0.51 0.00 0.00 43.02 42.92 1xtb s PHE 242 CO 0.01 -0.27 -0.10 0.14 0.70 0.00 0.00 175.22 175.70 1xtb s VAL 243 N 2.14 2.44 0.05 -0.44 -7.23 -0.73 -4.72 120.40 111.90 1xtb s VAL 243 Ca 0.04 -2.20 0.04 0.00 -1.81 0.00 0.00 61.98 58.06 1xtb s VAL 243 Cb -0.13 -2.60 -0.02 0.00 0.56 0.00 0.00 36.38 34.19 1xtb s VAL 243 CO -0.04 -0.26 -0.12 0.00 -0.31 0.00 0.00 175.10 174.37 1xtb s ALA 244 N -2.55 0.95 -0.33 1.32 0.00 -0.72 -1.36 121.76 119.07 1xtb s ALA 244 Ca 0.32 -0.81 0.03 0.00 0.00 0.00 0.00 51.96 51.50 1xtb s ALA 244 Cb -0.00 -0.09 0.10 0.00 0.00 0.00 0.00 23.12 23.12 1xtb s ALA 244 CO 0.17 0.13 0.04 -0.51 0.00 0.00 0.00 175.76 175.59 1xtb s LEU 245 N -1.34 4.26 0.33 0.00 1.43 -0.55 0.21 118.68 123.01 1xtb s LEU 245 Ca -0.02 -1.99 -0.13 0.00 -1.03 0.00 0.00 54.13 50.95 1xtb s LEU 245 Cb -0.09 -1.51 0.02 0.00 0.03 0.00 0.00 46.19 44.65 1xtb s LEU 245 CO 0.01 -0.36 0.63 -0.55 0.23 0.00 0.00 176.35 176.31 1xtb s SER 246 N 1.03 0.17 0.00 2.29 0.15 -0.95 -1.53 113.70 114.85 1xtb s SER 246 Ca 0.09 -1.09 0.13 0.00 0.70 0.00 0.00 55.95 55.77 1xtb s SER 246 Cb -0.19 0.73 -0.09 0.00 -1.71 0.00 0.00 66.02 64.75 1xtb s SER 246 CO -0.10 -1.42 0.59 0.35 1.20 0.00 0.00 173.24 173.87 1xtb n THR 247 N -0.49 0.00 -3.96 6.45 -2.24 -0.92 -3.31 114.28 109.80 1xtb n THR 247 Ca -0.04 -0.26 -0.34 0.00 -2.27 0.00 0.00 64.05 61.14 1xtb n THR 247 Cb 0.61 1.05 -0.14 0.00 -2.10 0.00 0.00 70.33 69.74 1xtb n THR 247 CO 0.00 0.00 0.00 0.21 -0.57 0.00 0.00 175.07 174.71 1xtb s ASN 248 N -2.00 4.15 0.07 3.42 3.84 -1.25 -4.98 114.94 118.19 1xtb s ASN 248 Ca 0.07 -0.71 -0.14 0.00 0.21 0.00 0.00 52.86 52.28 1xtb s ASN 248 Cb 0.10 -1.66 -0.25 0.00 -0.55 0.00 0.00 41.25 38.89 1xtb s ASN 248 CO 0.45 -0.08 1.17 0.74 -2.79 0.00 0.00 177.10 176.59 1xtb h THR 249 N 5.99 1.28 -0.09 -5.21 2.02 -1.97 -3.27 112.91 111.64 1xtb h THR 249 Ca -0.37 -2.29 0.04 0.00 0.77 0.00 0.00 66.41 64.56 1xtb h THR 249 Cb 1.13 2.45 -0.06 0.00 -1.74 0.00 0.00 68.15 69.93 1xtb h THR 249 CO 0.59 0.71 -0.27 0.00 0.37 0.00 0.00 175.52 176.92 1xtb h ALA 250 N 0.37 -0.30 -0.75 6.16 0.00 -1.99 -1.15 119.26 121.60 1xtb h ALA 250 Ca -0.14 0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.73 1xtb h ALA 250 Cb 1.75 0.51 -0.03 0.00 0.00 0.00 0.00 17.79 20.01 1xtb h ALA 250 CO 0.21 -0.75 0.23 0.87 0.00 0.00 0.00 179.25 179.82 1xtb h LYS 251 N -0.36 1.16 -0.12 0.00 1.57 -1.94 -0.65 116.57 116.24 1xtb h LYS 251 Ca 0.09 -0.25 0.01 0.00 -1.87 0.00 0.00 60.65 58.63 1xtb h LYS 251 Cb 0.49 -0.17 -0.01 0.00 0.08 0.00 0.00 32.23 32.62 1xtb h LYS 251 CO -0.30 0.99 0.04 0.28 -0.57 0.00 0.00 179.45 179.89 1xtb h VAL 252 N 1.11 0.97 -0.84 0.50 2.07 -1.55 0.81 116.25 119.33 1xtb h VAL 252 Ca 0.24 -0.04 -0.02 0.00 0.82 0.00 0.00 66.70 67.71 1xtb h VAL 252 Cb 0.31 0.86 -0.04 0.00 -1.52 0.00 0.00 31.29 30.90 1xtb h VAL 252 CO -0.01 0.02 0.45 0.50 0.02 0.00 0.00 177.57 178.55 1xtb h LYS 253 N 0.10 1.17 -0.96 1.57 1.63 -1.03 -1.55 116.57 117.50 1xtb h LYS 253 Ca 0.05 -0.14 0.03 0.00 -0.85 0.00 0.00 60.65 59.74 1xtb h LYS 253 Cb 0.03 -0.23 -0.05 0.00 -0.60 0.00 0.00 32.23 31.38 1xtb h LYS 253 CO -0.05 0.87 0.63 1.49 -3.45 0.00 0.00 179.45 178.94 1xtb h GLU 254 N 1.17 1.19 0.00 1.90 4.22 -0.50 -1.07 114.58 121.49 1xtb h GLU 254 Ca 0.29 -0.07 -0.03 0.00 0.08 0.00 0.00 59.36 59.63 1xtb h GLU 254 Cb 0.05 -0.27 -0.00 0.00 0.50 0.00 0.00 28.75 29.03 1xtb h GLU 254 CO -0.05 0.78 -0.16 0.35 -2.18 0.00 0.00 179.01 177.76 1xtb h PHE 255 N 1.22 0.00 0.00 0.92 3.57 0.13 -3.46 116.94 119.33 1xtb h PHE 255 Ca 0.37 0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.87 1xtb h PHE 255 Cb -0.02 0.00 0.00 0.00 2.79 0.00 0.00 35.95 38.72 1xtb h PHE 255 CO -0.00 0.16 0.00 0.41 -2.23 0.00 0.00 178.31 176.65 1xtb n GLY 256 N -0.85 1.60 3.52 2.40 0.00 -0.40 -5.11 105.19 106.35 1xtb n GLY 256 Ca -0.02 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.66 1xtb n GLY 256 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1xtb s ILE 257 N -2.00 4.18 0.34 -0.61 1.01 -0.91 -4.50 121.20 118.71 1xtb s ILE 257 Ca 0.00 -0.25 -0.27 0.00 0.00 0.00 0.00 60.65 60.13 1xtb s ILE 257 Cb 0.00 -2.87 -0.09 0.00 0.01 0.00 0.00 42.46 39.51 1xtb s ILE 257 CO 0.00 0.46 1.13 1.51 0.00 0.00 0.00 174.94 178.04 1xtb s ASP 258 N 0.56 6.93 0.64 3.58 3.84 -1.26 -3.21 116.67 127.74 1xtb s ASP 258 Ca -0.00 2.29 0.30 0.00 -0.00 0.00 0.00 52.55 55.13 1xtb s ASP 258 Cb -0.14 -2.62 1.59 0.00 -1.38 0.00 0.00 42.92 40.38 1xtb s ASP 258 CO 0.02 -0.39 1.93 1.55 -0.00 0.00 0.00 175.17 178.29 1xtb h PRO 259 N 3.22 0.00 0.00 2.11 0.13 -1.94 0.12 132.00 135.64 1xtb h PRO 259 Ca -0.48 0.00 -0.07 0.00 -0.87 0.00 0.00 66.00 64.59 1xtb h PRO 259 Cb 1.22 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 32.34 1xtb h PRO 259 CO 0.65 0.00 -0.31 0.37 -0.23 0.00 0.00 178.00 178.47 1xtb h GLN 260 N 0.00 0.00 -0.69 0.86 -0.00 -2.02 -2.55 115.11 110.72 1xtb h GLN 260 Ca 0.07 0.00 -0.20 0.00 -0.00 0.00 0.00 58.65 58.52 1xtb h GLN 260 Cb 0.79 0.00 -0.12 0.00 0.00 0.00 0.00 27.48 28.15 1xtb h GLN 260 CO -0.00 0.31 0.24 0.09 0.00 0.00 0.00 178.83 179.47 1xtb n ASN 261 N -4.03 4.60 -4.35 -0.69 3.02 0.42 -4.88 115.26 109.36 1xtb n ASN 261 Ca -0.02 -3.26 -0.36 0.00 -0.03 0.00 0.00 54.58 50.91 1xtb n ASN 261 Cb 0.37 -0.73 -0.13 0.00 -0.61 0.00 0.00 39.78 38.68 1xtb n ASN 261 CO 0.00 0.00 0.00 -0.32 -2.62 0.00 0.00 177.26 174.32 1xtb s MET 262 N -3.01 3.25 -0.38 3.52 1.75 -0.96 -1.76 119.30 121.71 1xtb s MET 262 Ca 0.54 -0.73 -0.16 0.00 -1.25 0.00 0.00 55.69 54.08 1xtb s MET 262 Cb 0.43 -3.26 0.00 0.00 2.84 0.00 0.00 34.83 34.85 1xtb s MET 262 CO 0.12 -0.33 0.40 -0.06 -0.65 0.00 0.00 175.02 174.50 1xtb s PHE 263 N 1.51 3.19 0.22 4.11 0.40 0.13 -4.96 117.98 122.58 1xtb s PHE 263 Ca 0.04 -0.19 0.01 0.00 -0.60 0.00 0.00 56.93 56.18 1xtb s PHE 263 Cb -0.16 -2.77 -0.04 0.00 0.51 0.00 0.00 43.02 40.56 1xtb s PHE 263 CO 0.01 -0.56 0.40 -1.83 0.70 0.00 0.00 175.22 173.94 1xtb s GLU 264 N 2.07 3.49 0.24 0.44 -1.05 -1.25 -2.23 118.70 120.40 1xtb s GLU 264 Ca 0.12 -0.44 0.03 0.00 -0.15 0.00 0.00 54.97 54.53 1xtb s GLU 264 Cb -0.17 -2.84 -0.01 0.00 -0.44 0.00 0.00 34.13 30.67 1xtb s GLU 264 CO 0.12 0.38 0.11 1.97 0.95 0.00 0.00 175.26 178.80 1xtb n PHE 265 N -0.92 -0.05 -4.66 4.83 1.16 -1.21 -4.61 117.46 111.99 1xtb n PHE 265 Ca -0.06 -1.61 -0.30 0.00 -1.87 0.00 0.00 57.45 53.61 1xtb n PHE 265 Cb 0.55 0.04 -0.10 0.00 -1.61 0.00 0.00 39.48 38.36 1xtb n PHE 265 CO 0.00 0.00 0.00 -1.58 -1.87 0.00 0.00 176.76 173.31 1xtb s TRP 266 N -2.56 2.27 0.45 2.97 0.51 -1.26 -4.49 118.94 116.83 1xtb s TRP 266 Ca 0.15 -0.78 0.31 0.00 -2.12 0.00 0.00 56.10 53.66 1xtb s TRP 266 Cb 0.01 -1.70 1.64 0.00 -0.81 0.00 0.00 33.47 32.61 1xtb s TRP 266 CO 0.11 0.35 2.13 0.38 -0.51 0.00 0.00 176.95 179.42 1xtb h ASP 267 N 1.63 0.00 -0.34 2.95 2.03 -1.97 -1.19 116.42 119.53 1xtb h ASP 267 Ca -0.44 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.86 1xtb h ASP 267 Cb 1.27 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.77 1xtb h ASP 267 CO 0.78 0.07 0.00 -2.67 -1.03 0.00 0.00 179.24 176.39 1xtb n TRP 268 N -3.53 0.45 -3.15 4.15 4.27 -1.26 -4.53 117.44 113.84 1xtb n TRP 268 Ca -0.02 -0.23 -0.45 0.00 -3.89 0.00 0.00 57.50 52.91 1xtb n TRP 268 Cb 0.20 0.00 -0.04 0.00 -1.36 0.00 0.00 31.31 30.10 1xtb n TRP 268 CO 0.00 0.00 0.00 0.08 -2.29 0.00 0.00 177.69 175.48 1xtb s VAL 269 N -1.55 4.93 0.38 -1.67 1.01 -0.45 -1.23 120.40 121.82 1xtb s VAL 269 Ca 0.25 -1.21 -0.28 0.00 0.00 0.00 0.00 61.98 60.74 1xtb s VAL 269 Cb 0.13 -4.48 -0.10 0.00 0.00 0.00 0.00 36.38 31.93 1xtb s VAL 269 CO 0.17 -1.10 1.39 -0.83 0.00 0.00 0.00 175.10 174.73 1xtb s GLY 270 N 3.52 2.96 0.21 4.51 0.00 -1.26 -4.84 107.32 112.42 1xtb s GLY 270 Ca 0.12 1.40 -0.12 0.00 0.00 0.00 0.00 44.72 46.12 1xtb s GLY 270 CO 0.04 2.05 1.65 -1.33 0.00 0.00 0.00 173.10 175.51 1xtb h GLY 271 N 2.99 0.58 0.46 0.20 0.00 -1.96 0.20 103.07 105.54 1xtb h GLY 271 Ca -0.50 0.13 0.00 0.00 0.00 0.00 0.00 47.33 46.96 1xtb h GLY 271 CO 0.64 -0.22 0.00 -0.96 0.00 0.00 0.00 176.54 176.00 1xtb n ARG 272 N -5.33 0.55 -1.19 4.80 1.85 -1.26 -1.66 116.66 114.42 1xtb n ARG 272 Ca 0.08 0.00 0.04 0.00 -1.00 0.00 0.00 57.85 56.97 1xtb n ARG 272 Cb 0.35 -1.23 0.05 0.00 -1.05 0.00 0.00 32.46 30.58 1xtb n ARG 272 CO 0.00 0.00 0.00 0.66 -0.01 0.00 0.00 177.63 178.28 1xtb n TYR 273 N -0.73 0.00 0.85 2.89 4.02 0.62 -4.81 117.16 120.00 1xtb n TYR 273 Ca 0.06 -0.62 0.09 0.00 -0.01 0.00 0.00 57.90 57.42 1xtb n TYR 273 Cb 0.03 -0.15 -0.01 0.00 -0.02 0.00 0.00 39.34 39.18 1xtb n TYR 273 CO 0.00 0.00 0.00 -1.13 -1.01 0.00 0.00 176.86 174.72 1xtb n SER 274 N 0.11 1.77 0.21 7.72 3.41 -0.67 -4.44 113.62 121.74 1xtb n SER 274 Ca 0.08 -1.39 0.14 0.00 -0.26 0.00 0.00 58.87 57.44 1xtb n SER 274 Cb 1.00 0.51 0.75 0.00 -0.26 0.00 0.00 64.21 66.21 1xtb n SER 274 CO 0.00 0.00 0.00 0.17 -0.16 0.00 0.00 175.04 175.05 1xtb h LEU 275 N 1.99 0.00 0.00 1.04 8.10 -1.83 -0.22 115.31 124.39 1xtb h LEU 275 Ca 0.00 0.00 0.00 0.00 0.11 0.00 0.00 57.88 57.99 1xtb h LEU 275 Cb 0.64 0.00 0.00 0.00 -0.44 0.00 0.00 40.66 40.86 1xtb h LEU 275 CO 0.00 0.00 -0.21 0.79 -4.11 0.00 0.00 178.44 174.91 1xtb n TRP 276 N -2.47 0.60 -1.13 0.17 7.02 -1.26 -3.11 117.44 117.25 1xtb n TRP 276 Ca -0.02 0.17 0.00 0.00 -1.02 0.00 0.00 57.50 56.64 1xtb n TRP 276 Cb 0.04 -0.73 0.00 0.00 -2.42 0.00 0.00 31.31 28.20 1xtb n TRP 276 CO 0.00 0.00 0.00 -1.13 -2.02 0.00 0.00 177.69 174.54 1xtb n SER 277 N -2.03 0.00 0.31 -0.99 3.41 -0.09 -4.78 113.62 109.44 1xtb n SER 277 Ca 0.05 0.00 0.18 0.00 -0.26 0.00 0.00 58.87 58.85 1xtb n SER 277 Cb 0.41 0.00 1.02 0.00 -0.26 0.00 0.00 64.21 65.39 1xtb n SER 277 CO 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 175.04 174.88 1xtb h ALA 278 N -1.04 1.34 -0.09 7.33 0.00 -1.81 -0.16 119.26 124.83 1xtb h ALA 278 Ca 0.00 -0.00 0.03 0.00 0.00 0.00 0.00 54.91 54.94 1xtb h ALA 278 Cb 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 17.79 17.79 1xtb h ALA 278 CO 0.00 -0.05 0.09 0.82 0.00 0.00 0.00 179.25 180.11 1xtb h ILE 279 N 0.00 0.60 -0.17 0.00 1.08 -1.85 -1.26 117.51 115.90 1xtb h ILE 279 Ca 0.01 0.00 0.00 0.00 -0.39 0.00 0.00 64.86 64.48 1xtb h ILE 279 Cb 0.08 0.93 0.00 0.00 -3.07 0.00 0.00 36.82 34.77 1xtb h ILE 279 CO -0.00 0.00 0.00 0.61 -0.69 0.00 0.00 178.15 178.07 1xtb n GLY 280 N -1.40 1.04 0.26 5.37 0.00 -0.07 -4.28 105.19 106.10 1xtb n GLY 280 Ca -0.01 -0.23 -0.01 0.00 0.00 0.00 0.00 46.02 45.77 1xtb n GLY 280 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1xtb h LEU 281 N 1.07 0.54 -1.84 0.99 5.85 -1.41 -0.40 115.31 120.12 1xtb h LEU 281 Ca 0.00 0.03 -0.00 0.00 0.84 0.00 0.00 57.88 58.75 1xtb h LEU 281 Cb 0.62 -0.07 -0.01 0.00 0.37 0.00 0.00 40.66 41.57 1xtb h LEU 281 CO 0.07 0.35 0.08 0.77 -0.34 0.00 0.00 178.44 179.37 1xtb h SER 282 N 0.68 0.16 0.07 1.25 4.64 -1.85 0.52 113.55 119.03 1xtb h SER 282 Ca 0.30 -0.01 -0.00 0.00 -0.47 0.00 0.00 61.79 61.61 1xtb h SER 282 Cb 0.20 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.25 1xtb h SER 282 CO -0.19 0.13 -0.04 0.40 -0.87 0.00 0.00 176.83 176.26 1xtb h ILE 283 N 0.19 1.16 -0.77 0.95 2.04 -1.41 -1.80 117.51 117.87 1xtb h ILE 283 Ca 0.05 -0.86 0.04 0.00 1.00 0.00 0.00 64.86 65.09 1xtb h ILE 283 Cb -0.00 1.71 -0.05 0.00 -0.74 0.00 0.00 36.82 37.74 1xtb h ILE 283 CO -0.01 0.21 0.48 0.00 0.00 0.00 0.00 178.15 178.83 1xtb h ALA 284 N 0.39 1.02 -0.18 1.87 0.00 -0.68 -0.34 119.26 121.33 1xtb h ALA 284 Ca -0.01 -0.02 -0.06 0.00 0.00 0.00 0.00 54.91 54.82 1xtb h ALA 284 Cb 0.42 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1xtb h ALA 284 CO 0.02 0.25 -0.15 -0.07 0.00 0.00 0.00 179.25 179.30 1xtb h LEU 285 N 0.91 0.29 0.13 0.00 3.38 -0.88 0.64 115.31 119.77 1xtb h LEU 285 Ca 0.32 -0.07 -0.17 0.00 0.09 0.00 0.00 57.88 58.05 1xtb h LEU 285 Cb 0.07 -0.08 0.02 0.00 0.09 0.00 0.00 40.66 40.76 1xtb h LEU 285 CO -0.13 0.46 -0.76 -0.74 0.09 0.00 0.00 178.44 177.36 1xtb h HIS 286 N 0.28 0.52 -0.17 1.13 2.76 -0.52 -3.37 115.15 115.78 1xtb h HIS 286 Ca 0.05 -0.37 0.00 0.00 -2.20 0.00 0.00 60.37 57.85 1xtb h HIS 286 Cb 0.44 -0.02 0.00 0.00 1.55 0.00 0.00 27.41 29.38 1xtb h HIS 286 CO 0.01 1.29 0.00 1.33 -1.30 0.00 0.00 177.93 179.26 1xtb n VAL 287 N -4.15 0.36 0.00 5.26 0.24 -0.21 -4.21 118.33 115.61 1xtb n VAL 287 Ca -0.14 -0.68 0.00 0.00 -2.04 0.00 0.00 64.34 61.48 1xtb n VAL 287 Cb 0.80 1.01 0.00 0.00 -1.47 0.00 0.00 33.84 34.18 1xtb n VAL 287 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 1xtb n GLY 288 N 0.79 -1.36 0.20 7.63 0.00 0.22 -4.28 105.19 108.39 1xtb n GLY 288 Ca 0.11 -1.51 -0.02 0.00 0.00 0.00 0.00 46.02 44.60 1xtb n GLY 288 CO 0.00 0.00 0.00 -2.75 0.00 0.00 0.00 173.32 170.57 1xtb h PHE 289 N 0.00 0.26 -0.63 1.61 3.57 -1.92 -2.70 116.94 117.13 1xtb h PHE 289 Ca 0.00 -0.07 0.04 0.00 3.53 0.00 0.00 57.97 61.47 1xtb h PHE 289 Cb 0.00 -0.06 -0.05 0.00 2.79 0.00 0.00 35.95 38.64 1xtb h PHE 289 CO 0.00 0.60 0.36 -0.44 -2.23 0.00 0.00 178.31 176.61 1xtb h ASP 290 N 0.19 0.57 0.09 0.41 5.19 -1.93 0.59 116.42 121.53 1xtb h ASP 290 Ca 0.02 0.02 -0.14 0.00 -0.62 0.00 0.00 57.03 56.30 1xtb h ASP 290 Cb 0.81 -0.10 -0.01 0.00 0.18 0.00 0.00 39.33 40.21 1xtb h ASP 290 CO 0.06 0.38 -0.48 0.78 -3.12 0.00 0.00 179.24 176.87 1xtb h ASN 291 N 0.70 0.49 -0.59 6.45 2.35 -1.72 -2.13 115.58 121.13 1xtb h ASN 291 Ca 0.27 -0.24 -0.04 0.00 -0.55 0.00 0.00 56.30 55.73 1xtb h ASN 291 Cb 0.10 -0.14 -0.03 0.00 0.05 0.00 0.00 38.32 38.30 1xtb h ASN 291 CO -0.14 0.90 0.20 0.15 -1.65 0.00 0.00 177.43 176.89 1xtb h PHE 292 N 0.36 0.93 0.00 1.19 3.57 -1.04 -0.45 116.94 121.50 1xtb h PHE 292 Ca 0.02 -0.09 -0.05 0.00 3.53 0.00 0.00 57.97 61.38 1xtb h PHE 292 Cb 0.98 -0.27 -0.01 0.00 2.79 0.00 0.00 35.95 39.44 1xtb h PHE 292 CO 0.03 0.76 -0.25 0.93 -2.23 0.00 0.00 178.31 177.56 1xtb h GLU 293 N 0.82 0.00 -0.29 1.11 5.08 -0.72 -1.00 114.58 119.58 1xtb h GLU 293 Ca 0.19 0.00 -0.16 0.00 -1.00 0.00 0.00 59.36 58.39 1xtb h GLU 293 Cb 0.26 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.50 1xtb h GLU 293 CO -0.01 0.25 -0.46 1.96 -1.00 0.00 0.00 179.01 179.76 1xtb h GLN 294 N 0.00 0.77 0.25 2.33 1.08 -0.68 0.31 115.11 119.18 1xtb h GLN 294 Ca -0.00 -0.43 -0.00 0.00 -1.45 0.00 0.00 58.65 56.76 1xtb h GLN 294 Cb 0.45 0.03 -0.01 0.00 -0.05 0.00 0.00 27.48 27.90 1xtb h GLN 294 CO 0.03 1.06 -0.20 1.25 -0.95 0.00 0.00 178.83 180.02 1xtb h LEU 295 N 0.61 -0.52 -1.29 1.46 5.85 -0.23 0.18 115.31 121.37 1xtb h LEU 295 Ca 0.04 0.04 0.02 0.00 0.84 0.00 0.00 57.88 58.82 1xtb h LEU 295 Cb 1.02 0.17 -0.04 0.00 0.37 0.00 0.00 40.66 42.18 1xtb h LEU 295 CO 0.10 -0.31 0.49 -0.07 -0.34 0.00 0.00 178.44 178.31 1xtb h LEU 296 N -0.47 0.81 -0.67 2.25 3.38 -1.11 -2.09 115.31 117.41 1xtb h LEU 296 Ca -0.01 -0.01 -0.09 0.00 0.09 0.00 0.00 57.88 57.85 1xtb h LEU 296 Cb 0.41 -0.19 -0.02 0.00 0.09 0.00 0.00 40.66 40.94 1xtb h LEU 296 CO -0.01 0.57 0.05 -1.28 0.09 0.00 0.00 178.44 177.86 1xtb h SER 297 N 0.95 1.05 -0.59 -0.43 0.87 -0.32 -1.13 113.55 113.95 1xtb h SER 297 Ca 0.28 -0.27 -0.01 0.00 -1.23 0.00 0.00 61.79 60.56 1xtb h SER 297 Cb -0.02 -0.28 -0.03 0.00 -0.44 0.00 0.00 62.40 61.63 1xtb h SER 297 CO -0.07 1.07 0.32 1.23 -0.53 0.00 0.00 176.83 178.84 1xtb h GLY 298 N 1.02 0.88 1.17 5.77 0.00 -0.31 -0.14 103.07 111.47 1xtb h GLY 298 Ca 0.19 -0.41 -0.07 0.00 0.00 0.00 0.00 47.33 47.05 1xtb h GLY 298 CO 0.02 0.39 0.14 0.00 0.00 0.00 0.00 176.54 177.10 1xtb h ALA 299 N 1.14 1.03 -0.55 3.60 0.00 -1.22 -2.15 119.26 121.11 1xtb h ALA 299 Ca 0.21 -0.24 -0.06 0.00 0.00 0.00 0.00 54.91 54.81 1xtb h ALA 299 Cb 0.06 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.57 1xtb h ALA 299 CO -0.03 0.63 0.09 1.25 0.00 0.00 0.00 179.25 181.18 1xtb h HIS 300 N 0.98 0.93 -0.61 0.00 6.17 -0.64 0.16 115.15 122.13 1xtb h HIS 300 Ca 0.20 -0.11 -0.02 0.00 0.71 0.00 0.00 60.37 61.15 1xtb h HIS 300 Cb 0.36 -0.26 -0.03 0.00 2.52 0.00 0.00 27.41 30.00 1xtb h HIS 300 CO 0.03 0.80 0.29 2.35 0.71 0.00 0.00 177.93 182.11 1xtb h TRP 301 N 0.84 0.89 -0.09 5.26 7.01 -0.62 -1.05 115.95 128.19 1xtb h TRP 301 Ca 0.17 -0.04 -0.13 0.00 2.11 0.00 0.00 58.89 61.00 1xtb h TRP 301 Cb 0.38 -0.27 -0.01 0.00 -2.10 0.00 0.00 29.16 27.15 1xtb h TRP 301 CO 0.02 0.67 -0.53 1.98 -2.79 0.00 0.00 178.44 177.80 1xtb h MET 302 N 0.84 0.24 -0.73 2.65 4.05 -0.94 -1.64 114.93 119.41 1xtb h MET 302 Ca 0.21 -0.14 -0.02 0.00 -0.28 0.00 0.00 59.70 59.46 1xtb h MET 302 Cb 0.12 0.01 -0.03 0.00 -0.80 0.00 0.00 31.60 30.90 1xtb h MET 302 CO -0.03 0.71 0.36 -0.44 0.23 0.00 0.00 176.91 177.75 1xtb h ASP 303 N 0.19 0.94 -0.35 1.39 3.32 -0.11 -1.03 116.42 120.77 1xtb h ASP 303 Ca 0.00 -0.12 -0.09 0.00 0.02 0.00 0.00 57.03 56.85 1xtb h ASP 303 Cb 0.99 -0.24 -0.01 0.00 0.22 0.00 0.00 39.33 40.29 1xtb h ASP 303 CO 0.08 0.80 -0.11 1.56 -1.72 0.00 0.00 179.24 179.85 1xtb h GLN 304 N 1.02 0.70 -0.61 3.56 1.08 -0.95 -1.63 115.11 118.28 1xtb h GLN 304 Ca 0.25 -0.28 0.05 0.00 -1.45 0.00 0.00 58.65 57.22 1xtb h GLN 304 Cb 0.10 -0.03 -0.05 0.00 -0.05 0.00 0.00 27.48 27.44 1xtb h GLN 304 CO -0.03 0.87 0.33 1.25 -0.95 0.00 0.00 178.83 180.30 1xtb h HIS 305 N 0.49 0.61 -0.48 2.96 -0.00 -1.05 -0.00 115.15 117.67 1xtb h HIS 305 Ca 0.09 0.02 -0.09 0.00 -0.00 0.00 0.00 60.37 60.38 1xtb h HIS 305 Cb 0.63 -0.18 -0.02 0.00 -0.00 0.00 0.00 27.41 27.84 1xtb h HIS 305 CO 0.05 0.30 -0.08 0.35 -0.00 0.00 0.00 177.93 178.55 1xtb h PHE 306 N 0.63 0.94 0.02 5.26 3.57 -1.07 -2.12 116.94 124.16 1xtb h PHE 306 Ca 0.27 -0.17 -0.21 0.00 3.53 0.00 0.00 57.97 61.39 1xtb h PHE 306 Cb 0.16 -0.24 -0.02 0.00 2.79 0.00 0.00 35.95 38.63 1xtb h PHE 306 CO -0.09 0.90 -0.99 -0.09 -2.23 0.00 0.00 178.31 175.81 1xtb h ARG 307 N 0.78 0.04 -0.01 1.11 2.43 -0.71 -3.37 114.38 114.66 1xtb h ARG 307 Ca 0.13 -0.07 0.00 0.00 -0.81 0.00 0.00 59.98 59.24 1xtb h ARG 307 Cb 0.58 0.02 0.00 0.00 -0.42 0.00 0.00 29.97 30.15 1xtb h ARG 307 CO 0.04 0.99 -0.50 0.25 -1.51 0.00 0.00 179.97 179.24 1xtb n THR 308 N -3.43 0.00 -3.33 0.20 -2.24 -0.07 -5.00 114.28 100.41 1xtb n THR 308 Ca -0.01 -0.25 -0.38 0.00 -2.27 0.00 0.00 64.05 61.14 1xtb n THR 308 Cb 0.92 1.09 -0.06 0.00 -2.10 0.00 0.00 70.33 70.17 1xtb n THR 308 CO 0.00 0.00 0.00 -0.89 -0.57 0.00 0.00 175.07 173.61 1xtb s THR 309 N -2.09 5.04 0.37 4.28 2.01 -0.80 -5.04 115.64 119.41 1xtb s THR 309 Ca 0.09 1.02 -0.28 0.00 0.31 0.00 0.00 61.69 62.82 1xtb s THR 309 Cb 0.11 -3.82 -0.11 0.00 0.01 0.00 0.00 72.50 68.69 1xtb s THR 309 CO 0.49 0.43 1.42 -2.65 -0.69 0.00 0.00 174.62 173.62 1xtb n PRO 310 N 2.80 2.50 -0.33 4.92 -0.02 -1.26 -4.65 135.00 138.96 1xtb n PRO 310 Ca -0.09 0.87 0.25 0.00 -2.02 0.00 0.00 63.50 62.52 1xtb n PRO 310 Cb 0.52 -2.56 0.48 0.00 -0.02 0.00 0.00 33.50 31.92 1xtb n PRO 310 CO 0.00 0.00 0.00 -0.07 1.98 0.00 0.00 175.50 177.41 1xtb h LEU 311 N 2.82 0.20 -2.90 2.45 4.07 -1.96 0.96 115.31 120.94 1xtb h LEU 311 Ca -0.49 0.24 0.00 0.00 0.08 0.00 0.00 57.88 57.71 1xtb h LEU 311 Cb 1.26 0.28 -0.00 0.00 1.08 0.00 0.00 40.66 43.27 1xtb h LEU 311 CO 0.63 -0.33 0.01 -0.33 -1.08 0.00 0.00 178.44 177.35 1xtb h GLU 312 N 0.10 0.00 0.00 1.13 3.07 -1.99 -2.59 114.58 114.30 1xtb h GLU 312 Ca 0.75 0.00 -0.08 0.00 -0.50 0.00 0.00 59.36 59.53 1xtb h GLU 312 Cb 1.83 0.00 -0.17 0.00 -0.84 0.00 0.00 28.75 29.57 1xtb h GLU 312 CO -0.75 0.00 -0.69 1.63 -1.40 0.00 0.00 179.01 177.81 1xtb n LYS 313 N -3.17 0.54 -3.37 2.33 4.76 0.28 -5.02 118.16 114.51 1xtb n LYS 313 Ca -0.03 -2.20 -0.44 0.00 -2.87 0.00 0.00 58.31 52.77 1xtb n LYS 313 Cb 0.08 -0.67 -0.08 0.00 -1.84 0.00 0.00 35.03 32.52 1xtb n LYS 313 CO 0.00 0.00 0.00 1.21 -1.37 0.00 0.00 177.40 177.24 1xtb s ASN 314 N -2.22 6.15 0.14 4.39 3.84 -0.91 -4.83 114.94 121.51 1xtb s ASN 314 Ca 0.28 -1.07 -0.32 0.00 0.21 0.00 0.00 52.86 51.97 1xtb s ASN 314 Cb 0.30 -2.19 -0.09 0.00 -0.55 0.00 0.00 41.25 38.71 1xtb s ASN 314 CO -0.09 -0.61 1.55 0.00 -2.79 0.00 0.00 177.10 175.16 1xtb h ALA 315 N 8.74 -0.72 -0.77 1.71 0.00 -1.91 0.11 119.26 126.42 1xtb h ALA 315 Ca -0.28 0.01 0.11 0.00 0.00 0.00 0.00 54.91 54.76 1xtb h ALA 315 Cb 1.11 1.09 -0.08 0.00 0.00 0.00 0.00 17.79 19.91 1xtb h ALA 315 CO 0.83 -1.02 0.39 -1.35 0.00 0.00 0.00 179.25 178.10 1xtb h PRO 316 N -0.38 0.60 -0.21 0.00 0.11 -1.94 -0.20 132.00 129.98 1xtb h PRO 316 Ca 0.09 -0.04 -0.02 0.00 0.11 0.00 0.00 66.00 66.14 1xtb h PRO 316 Cb 0.60 -0.14 -0.01 0.00 0.11 0.00 0.00 31.00 31.56 1xtb h PRO 316 CO -0.60 0.40 0.07 0.28 -0.21 0.00 0.00 178.00 177.94 1xtb h VAL 317 N 0.62 1.19 -0.38 3.15 2.07 -1.66 -0.48 116.25 120.75 1xtb h VAL 317 Ca 0.39 -0.59 0.01 0.00 0.82 0.00 0.00 66.70 67.34 1xtb h VAL 317 Cb 0.47 1.18 -0.02 0.00 -1.52 0.00 0.00 31.29 31.39 1xtb h VAL 317 CO -0.30 0.19 0.23 -0.07 0.02 0.00 0.00 177.57 177.63 1xtb h LEU 318 N 0.17 0.38 -0.57 2.57 3.38 -0.16 0.08 115.31 121.18 1xtb h LEU 318 Ca 0.07 -0.00 -0.01 0.00 0.09 0.00 0.00 57.88 58.02 1xtb h LEU 318 Cb 0.23 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 40.87 1xtb h LEU 318 CO -0.00 0.27 0.30 -0.07 0.09 0.00 0.00 178.44 179.03 1xtb h LEU 319 N 0.47 0.72 0.06 1.67 3.38 -0.97 -1.76 115.31 118.87 1xtb h LEU 319 Ca 0.15 -0.10 -0.00 0.00 0.09 0.00 0.00 57.88 58.01 1xtb h LEU 319 Cb -0.01 -0.18 0.00 0.00 0.09 0.00 0.00 40.66 40.56 1xtb h LEU 319 CO -0.06 0.62 -0.03 0.00 0.09 0.00 0.00 178.44 179.06 1xtb h ALA 320 N 1.13 -0.08 -0.35 1.53 0.00 -0.63 -1.78 119.26 119.08 1xtb h ALA 320 Ca 0.20 -0.07 -0.06 0.00 0.00 0.00 0.00 54.91 54.98 1xtb h ALA 320 Cb 0.07 0.03 -0.02 0.00 0.00 0.00 0.00 17.79 17.87 1xtb h ALA 320 CO -0.03 -0.49 -0.05 0.52 0.00 0.00 0.00 179.25 179.20 1xtb h MET 321 N -0.19 0.57 -0.72 0.00 2.86 -0.96 -0.08 114.93 116.41 1xtb h MET 321 Ca -0.01 -0.15 -0.05 0.00 -2.06 0.00 0.00 59.70 57.43 1xtb h MET 321 Cb 0.16 -0.07 -0.03 0.00 0.06 0.00 0.00 31.60 31.72 1xtb h MET 321 CO 0.01 0.63 0.24 -0.07 1.06 0.00 0.00 176.91 178.79 1xtb h LEU 322 N 0.54 1.03 -0.76 1.22 3.38 -1.22 -0.84 115.31 118.65 1xtb h LEU 322 Ca 0.11 -0.18 -0.05 0.00 0.09 0.00 0.00 57.88 57.85 1xtb h LEU 322 Cb 0.42 -0.27 -0.03 0.00 0.09 0.00 0.00 40.66 40.87 1xtb h LEU 322 CO 0.02 0.94 0.29 1.23 0.09 0.00 0.00 178.44 181.01 1xtb h GLY 323 N 1.10 1.23 1.03 0.83 0.00 -0.37 -2.41 103.07 104.48 1xtb h GLY 323 Ca 0.24 -0.68 -0.02 0.00 0.00 0.00 0.00 47.33 46.87 1xtb h GLY 323 CO -0.01 0.64 0.50 -2.22 0.00 0.00 0.00 176.54 175.45 1xtb h ILE 324 N 1.11 1.26 0.05 2.60 1.08 -0.40 -0.16 117.51 123.04 1xtb h ILE 324 Ca 0.25 -0.64 0.02 0.00 -0.39 0.00 0.00 64.86 64.10 1xtb h ILE 324 Cb 0.23 0.03 -0.03 0.00 -3.07 0.00 0.00 36.82 33.99 1xtb h ILE 324 CO -0.02 0.29 -0.16 -0.25 -0.69 0.00 0.00 178.15 177.32 1xtb h TRP 325 N 1.26 -0.41 -0.15 1.37 -0.00 -0.70 0.18 115.95 117.51 1xtb h TRP 325 Ca 0.32 0.01 -0.17 0.00 -0.00 0.00 0.00 58.89 59.05 1xtb h TRP 325 Cb 0.02 0.18 -0.00 0.00 -0.00 0.00 0.00 29.16 29.35 1xtb h TRP 325 CO 0.01 -0.23 -0.63 1.88 -0.00 0.00 0.00 178.44 179.47 1xtb h TYR 326 N -0.29 0.68 0.18 2.65 0.05 -1.25 -1.63 116.97 117.37 1xtb h TYR 326 Ca 0.04 -0.27 -0.01 0.00 0.05 0.00 0.00 58.73 58.54 1xtb h TYR 326 Cb 0.33 -0.12 0.00 0.00 1.01 0.00 0.00 36.73 37.95 1xtb h TYR 326 CO -0.19 1.01 -0.09 0.82 -1.05 0.00 0.00 178.16 178.67 1xtb h ILE 327 N 0.39 0.78 0.00 -2.88 2.04 -0.86 0.12 117.51 117.10 1xtb h ILE 327 Ca -0.01 -1.08 0.00 0.00 1.00 0.00 0.00 64.86 64.77 1xtb h ILE 327 Cb 1.19 1.31 0.00 0.00 -0.74 0.00 0.00 36.82 38.58 1xtb h ILE 327 CO 0.12 0.20 -0.63 0.78 0.00 0.00 0.00 178.15 178.61 1xtb h ASN 328 N -0.88 0.00 0.00 1.72 4.21 -0.77 -3.02 115.58 116.84 1xtb h ASN 328 Ca -0.02 -0.05 -0.30 0.00 1.21 0.00 0.00 56.30 57.14 1xtb h ASN 328 Cb 0.51 0.00 -0.05 0.00 -1.12 0.00 0.00 38.32 37.67 1xtb h ASN 328 CO 0.04 0.03 -2.00 0.00 -1.29 0.00 0.00 177.43 174.21 1xtb h PHE 330 N -0.59 0.00 -0.75 0.00 -1.00 -1.25 -3.48 116.94 109.87 1xtb h PHE 330 Ca -0.45 0.00 -0.13 0.00 2.81 0.00 0.00 57.97 60.20 1xtb h PHE 330 Cb 1.42 0.00 -0.02 0.00 3.61 0.00 0.00 35.95 40.95 1xtb h PHE 330 CO -0.05 0.00 -0.16 0.41 -1.61 0.00 0.00 178.31 176.90 1xtb n GLY 331 N 1.28 0.34 3.67 -1.45 0.00 0.23 -4.98 105.19 104.29 1xtb n GLY 331 Ca 0.03 -0.65 -0.43 0.00 0.00 0.00 0.00 46.02 44.97 1xtb n GLY 331 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xtb h GLU 333 N 7.92 0.00 -5.38 0.00 5.08 -1.89 -3.40 114.58 116.91 1xtb h GLU 333 Ca -0.31 0.00 -0.51 0.00 -1.00 0.00 0.00 59.36 57.54 1xtb h GLU 333 Cb 1.14 0.00 -0.14 0.00 0.50 0.00 0.00 28.75 30.25 1xtb h GLU 333 CO 0.93 0.40 -0.62 0.95 -1.00 0.00 0.00 179.01 179.66 1xtb s THR 334 N -3.73 1.45 -0.06 1.13 -4.23 -1.26 -0.97 115.64 107.97 1xtb s THR 334 Ca -0.01 -2.03 -0.01 0.00 -1.18 0.00 0.00 61.69 58.46 1xtb s THR 334 Cb 0.12 -2.76 0.03 0.00 1.34 0.00 0.00 72.50 71.23 1xtb s THR 334 CO 0.70 -0.07 0.01 -1.58 -0.54 0.00 0.00 174.62 173.14 1xtb s GLN 335 N -3.82 0.50 -0.09 3.99 2.00 -0.15 -4.17 119.66 117.93 1xtb s GLN 335 Ca 0.35 0.14 -0.11 0.00 -2.00 0.00 0.00 55.36 53.73 1xtb s GLN 335 Cb 0.08 -0.87 -0.05 0.00 0.80 0.00 0.00 33.01 32.97 1xtb s GLN 335 CO 0.15 -0.29 0.26 0.00 -0.50 0.00 0.00 175.29 174.91 1xtb s ALA 336 N 1.90 3.76 -0.22 1.58 0.00 -0.45 -2.14 121.76 126.18 1xtb s ALA 336 Ca 0.03 -0.46 0.02 0.00 0.00 0.00 0.00 51.96 51.55 1xtb s ALA 336 Cb -0.12 -2.19 0.04 0.00 0.00 0.00 0.00 23.12 20.85 1xtb s ALA 336 CO -0.04 0.47 -0.15 0.08 0.00 0.00 0.00 175.76 176.12 1xtb s VAL 337 N -0.76 2.15 -0.53 0.00 1.01 -0.15 -0.99 120.40 121.13 1xtb s VAL 337 Ca 0.18 -1.31 0.04 0.00 0.00 0.00 0.00 61.98 60.89 1xtb s VAL 337 Cb -0.14 -2.10 0.15 0.00 0.00 0.00 0.00 36.38 34.28 1xtb s VAL 337 CO 0.07 0.23 0.32 -0.76 0.00 0.00 0.00 175.10 174.96 1xtb s LEU 338 N 1.19 3.54 -0.11 3.92 1.43 0.22 -3.85 118.68 125.02 1xtb s LEU 338 Ca -0.03 -3.10 -0.27 0.00 -1.03 0.00 0.00 54.13 49.71 1xtb s LEU 338 Cb -0.17 -1.29 -0.02 0.00 0.03 0.00 0.00 46.19 44.75 1xtb s LEU 338 CO -0.08 -0.20 0.88 -2.16 0.23 0.00 0.00 176.35 175.02 1xtb s PRO 339 N -0.33 4.39 -1.35 1.29 0.04 -1.26 -2.41 135.00 135.37 1xtb s PRO 339 Ca 0.21 1.16 -0.08 0.00 0.04 0.00 0.00 61.00 62.32 1xtb s PRO 339 Cb -0.16 -3.53 0.11 0.00 0.04 0.00 0.00 34.50 30.96 1xtb s PRO 339 CO -0.06 -0.22 2.21 0.66 0.04 0.00 0.00 177.00 179.62 1xtb n TYR 340 N 4.76 2.80 -3.59 0.56 4.02 0.95 0.12 117.16 126.78 1xtb n TYR 340 Ca 0.05 -2.85 -0.03 0.00 -0.01 0.00 0.00 57.90 55.07 1xtb n TYR 340 Cb 0.49 -2.02 -0.05 0.00 -0.02 0.00 0.00 39.34 37.75 1xtb n TYR 340 CO 0.00 0.00 0.00 0.34 -1.01 0.00 0.00 176.86 176.19 1xtb s ASP 341 N 1.01 -0.91 0.35 7.72 2.15 -1.26 -4.66 116.67 121.07 1xtb s ASP 341 Ca 0.49 1.31 0.04 0.00 0.43 0.00 0.00 52.55 54.82 1xtb s ASP 341 Cb 0.14 2.02 0.64 0.00 -0.30 0.00 0.00 42.92 45.42 1xtb s ASP 341 CO -0.05 -0.23 1.93 1.56 -0.17 0.00 0.00 175.17 178.22 1xtb h GLN 342 N 8.05 0.61 0.00 4.34 1.08 -1.90 -2.14 115.11 125.15 1xtb h GLN 342 Ca -0.18 -0.09 -0.02 0.00 -1.45 0.00 0.00 58.65 56.91 1xtb h GLN 342 Cb 1.11 -0.11 -0.00 0.00 -0.05 0.00 0.00 27.48 28.43 1xtb h GLN 342 CO 0.13 0.53 -0.11 1.88 -0.95 0.00 0.00 178.83 180.31 1xtb h TYR 343 N 0.61 0.00 -0.55 2.96 0.99 -1.91 -2.37 116.97 116.70 1xtb h TYR 343 Ca 0.15 0.00 -0.24 0.00 2.00 0.00 0.00 58.73 60.64 1xtb h TYR 343 Cb 0.16 0.00 -0.14 0.00 1.00 0.00 0.00 36.73 37.75 1xtb h TYR 343 CO 0.01 0.11 0.30 1.28 -0.00 0.00 0.00 178.16 179.86 1xtb n LEU 344 N -3.90 4.97 0.07 3.88 4.77 -0.81 -2.85 117.00 123.14 1xtb n LEU 344 Ca -0.02 -2.60 0.07 0.00 -0.03 0.00 0.00 56.01 53.43 1xtb n LEU 344 Cb 0.21 -0.69 0.32 0.00 -2.33 0.00 0.00 43.42 40.93 1xtb n LEU 344 CO 0.31 0.75 0.70 0.00 -1.33 0.00 0.00 177.39 177.82 1xtb n HIS 345 N -0.28 0.36 0.11 -1.77 1.44 -0.89 -1.45 115.22 112.74 1xtb n HIS 345 Ca 0.32 0.17 0.04 0.00 -2.01 0.00 0.00 57.72 56.24 1xtb n HIS 345 Cb 1.13 -0.77 0.07 0.00 0.12 0.00 0.00 29.99 30.54 1xtb n HIS 345 CO 0.00 0.00 0.00 0.54 -2.81 0.00 0.00 176.34 174.07 1xtb n ARG 346 N -1.85 1.51 0.07 -1.40 5.12 -1.26 -4.71 116.66 114.15 1xtb n ARG 346 Ca 0.01 -1.45 -0.13 0.00 -1.93 0.00 0.00 57.85 54.35 1xtb n ARG 346 Cb 0.08 -1.18 -0.07 0.00 -1.16 0.00 0.00 32.46 30.13 1xtb n ARG 346 CO 0.00 0.00 0.00 0.35 -1.93 0.00 0.00 177.63 176.05 1xtb h PHE 347 N 1.59 -0.09 -0.53 -1.55 3.57 -1.59 -1.44 116.94 116.90 1xtb h PHE 347 Ca 0.00 -0.00 0.02 0.00 3.53 0.00 0.00 57.97 61.52 1xtb h PHE 347 Cb 0.51 0.03 -0.03 0.00 2.79 0.00 0.00 35.95 39.25 1xtb h PHE 347 CO 0.09 -0.01 0.32 0.00 -2.23 0.00 0.00 178.31 176.47 1xtb h ALA 348 N 0.77 0.67 -0.43 2.41 0.00 -1.84 -2.10 119.26 118.75 1xtb h ALA 348 Ca -0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 54.91 54.86 1xtb h ALA 348 Cb 0.12 -0.16 -0.02 0.00 0.00 0.00 0.00 17.79 17.73 1xtb h ALA 348 CO 0.02 0.04 0.17 0.00 0.00 0.00 0.00 179.25 179.48 1xtb h ALA 349 N 1.23 1.50 -0.07 0.00 0.00 -1.84 -0.58 119.26 119.50 1xtb h ALA 349 Ca 0.21 -0.12 -0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xtb h ALA 349 Cb 0.00 -0.18 -0.00 0.00 0.00 0.00 0.00 17.79 17.61 1xtb h ALA 349 CO -0.08 0.39 0.04 -0.92 0.00 0.00 0.00 179.25 178.67 1xtb h TYR 350 N 0.61 0.10 0.00 0.00 3.20 -0.59 -2.55 116.97 117.74 1xtb h TYR 350 Ca 0.15 -0.00 0.00 0.00 3.14 0.00 0.00 58.73 62.02 1xtb h TYR 350 Cb 0.12 -0.03 0.00 0.00 1.54 0.00 0.00 36.73 38.36 1xtb h TYR 350 CO 0.01 0.16 0.00 1.19 -1.64 0.00 0.00 178.16 177.87 1xtb n PHE 351 N -4.99 0.00 -0.16 -3.82 3.01 -1.00 -1.37 117.46 109.14 1xtb n PHE 351 Ca -0.06 0.00 -0.09 0.00 1.01 0.00 0.00 57.45 58.31 1xtb n PHE 351 Cb 0.08 -0.46 0.05 0.00 -0.01 0.00 0.00 39.48 39.14 1xtb n PHE 351 CO 0.00 0.00 0.00 0.37 1.01 0.00 0.00 176.76 178.14 1xtb h GLN 352 N 0.00 0.97 0.00 -1.08 4.15 -0.68 0.26 115.11 118.73 1xtb h GLN 352 Ca 0.00 -0.34 -0.01 0.00 0.77 0.00 0.00 58.65 59.07 1xtb h GLN 352 Cb 0.40 -0.07 -0.00 0.00 0.21 0.00 0.00 27.48 28.02 1xtb h GLN 352 CO 0.00 1.01 -0.05 0.37 -1.93 0.00 0.00 178.83 178.23 1xtb h GLN 353 N 0.87 0.00 -0.99 1.69 4.15 -1.35 -2.41 115.11 117.07 1xtb h GLN 353 Ca 0.14 0.00 0.21 0.00 0.77 0.00 0.00 58.65 59.77 1xtb h GLN 353 Cb 0.64 0.00 -0.10 0.00 0.21 0.00 0.00 27.48 28.24 1xtb h GLN 353 CO 0.04 0.65 0.62 0.78 -1.93 0.00 0.00 178.83 179.00 1xtb h GLY 354 N -1.00 1.54 0.00 2.39 0.00 -1.19 0.85 103.07 105.65 1xtb h GLY 354 Ca -0.01 -0.30 -0.05 0.00 0.00 0.00 0.00 47.33 46.97 1xtb h GLY 354 CO -0.01 -0.08 -0.51 -1.80 0.00 0.00 0.00 176.54 174.15 1xtb h ASP 355 N 0.63 0.00 -0.56 0.19 1.82 -0.62 -3.31 116.42 114.57 1xtb h ASP 355 Ca 0.57 -0.19 -0.06 0.00 -0.39 0.00 0.00 57.03 56.96 1xtb h ASP 355 Cb 1.07 0.00 -0.03 0.00 0.68 0.00 0.00 39.33 41.05 1xtb h ASP 355 CO -0.34 0.87 0.13 0.24 -1.61 0.00 0.00 179.24 178.54 1xtb h MET 356 N -1.00 0.94 0.00 0.28 2.86 -1.37 0.09 114.93 116.72 1xtb h MET 356 Ca -0.07 -0.21 -0.06 0.00 -2.06 0.00 0.00 59.70 57.30 1xtb h MET 356 Cb 0.60 -0.13 -0.01 0.00 0.06 0.00 0.00 31.60 32.12 1xtb h MET 356 CO -0.04 0.85 -0.26 1.49 1.06 0.00 0.00 176.91 180.00 1xtb h GLU 357 N 0.90 0.00 0.00 1.72 4.81 -0.98 -0.88 114.58 120.15 1xtb h GLU 357 Ca 0.19 0.00 -0.01 0.00 -0.13 0.00 0.00 59.36 59.41 1xtb h GLU 357 Cb 0.34 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.72 1xtb h GLU 357 CO 0.00 0.26 -0.06 0.77 -0.73 0.00 0.00 179.01 179.25 1xtb h SER 358 N 0.00 0.00 -0.60 1.04 0.02 -1.52 -3.40 113.55 109.09 1xtb h SER 358 Ca -0.00 -0.53 0.00 0.00 -0.84 0.00 0.00 61.79 60.42 1xtb h SER 358 Cb 0.95 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.49 1xtb h SER 358 CO 0.03 0.80 0.00 0.59 -1.14 0.00 0.00 176.83 177.11 1xtb n ASN 359 N -4.68 4.09 -3.68 3.07 3.02 -0.03 -4.14 115.26 112.92 1xtb n ASN 359 Ca -0.06 -2.25 -0.41 0.00 -0.03 0.00 0.00 54.58 51.82 1xtb n ASN 359 Cb 0.28 -0.48 -0.00 0.00 -0.61 0.00 0.00 39.78 38.96 1xtb n ASN 359 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1xtb n GLY 360 N 1.08 4.70 3.34 7.41 0.00 -0.33 -0.81 105.19 120.59 1xtb n GLY 360 Ca 0.22 -1.88 -0.18 0.00 0.00 0.00 0.00 46.02 44.18 1xtb n GLY 360 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xtb s LYS 361 N 1.02 1.33 0.00 1.61 -0.14 -1.26 -4.97 119.74 117.33 1xtb s LYS 361 Ca 0.48 -1.61 0.00 0.00 -1.36 0.00 0.00 55.97 53.48 1xtb s LYS 361 Cb 0.14 -0.99 0.00 0.00 -1.68 0.00 0.00 37.83 35.29 1xtb s LYS 361 CO -0.05 0.11 0.10 2.48 -0.76 0.00 0.00 175.35 177.23 1xtb n TYR 362 N -0.39 0.00 -4.73 3.18 0.18 -1.26 -4.72 117.16 109.42 1xtb n TYR 362 Ca -0.08 0.00 -0.33 0.00 1.88 0.00 0.00 57.90 59.37 1xtb n TYR 362 Cb 0.61 0.00 -0.15 0.00 -0.38 0.00 0.00 39.34 39.43 1xtb n TYR 362 CO 0.00 0.00 0.00 0.42 -2.08 0.00 0.00 176.86 175.20 1xtb s ILE 363 N -0.01 2.98 0.91 -3.48 -1.09 -1.26 -0.65 121.20 118.60 1xtb s ILE 363 Ca 0.00 -0.68 -0.14 0.00 -2.23 0.00 0.00 60.65 57.59 1xtb s ILE 363 Cb 0.00 -2.25 0.15 0.00 -1.58 0.00 0.00 42.46 38.78 1xtb s ILE 363 CO 0.00 0.52 1.24 0.42 -1.23 0.00 0.00 174.94 175.89 1xtb s THR 364 N 0.45 1.98 0.45 2.92 -4.23 0.77 -4.51 115.64 113.48 1xtb s THR 364 Ca -0.10 0.00 0.35 0.00 -1.18 0.00 0.00 61.69 60.76 1xtb s THR 364 Cb -0.16 -2.94 0.37 0.00 1.34 0.00 0.00 72.50 71.11 1xtb s THR 364 CO 0.05 0.00 2.17 0.11 -0.54 0.00 0.00 174.62 176.41 1xtb h LYS 365 N -1.47 0.00 -0.01 3.99 1.57 -1.33 0.20 116.57 119.52 1xtb h LYS 365 Ca -0.46 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.32 1xtb h LYS 365 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1xtb h LYS 365 CO 0.51 0.05 -0.07 -1.13 -0.57 0.00 0.00 179.45 178.23 1xtb n SER 366 N -3.38 1.22 0.00 0.86 3.41 -1.26 -4.92 113.62 109.56 1xtb n SER 366 Ca -0.02 -1.26 0.00 0.00 -0.26 0.00 0.00 58.87 57.33 1xtb n SER 366 Cb 0.18 0.03 0.00 0.00 -0.26 0.00 0.00 64.21 64.16 1xtb n SER 366 CO 0.00 0.00 0.00 0.61 -0.16 0.00 0.00 175.04 175.49 1xtb n GLY 367 N 1.21 0.70 3.87 5.00 0.00 0.06 -5.05 105.19 110.98 1xtb n GLY 367 Ca 0.17 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.86 1xtb n GLY 367 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1xtb s ALA 368 N -2.25 3.58 0.05 4.61 0.00 -1.26 -4.75 121.76 121.73 1xtb s ALA 368 Ca 0.00 -0.24 -0.30 0.00 0.00 0.00 0.00 51.96 51.42 1xtb s ALA 368 Cb 0.00 -2.45 -0.04 0.00 0.00 0.00 0.00 23.12 20.63 1xtb s ALA 368 CO 0.00 0.50 1.04 0.50 0.00 0.00 0.00 175.76 177.80 1xtb s ARG 369 N -2.57 4.55 0.69 0.00 3.52 -1.26 -0.16 118.95 123.73 1xtb s ARG 369 Ca 0.44 1.53 -0.16 0.00 -0.13 0.00 0.00 55.73 57.42 1xtb s ARG 369 Cb -0.12 -3.41 0.02 0.00 -1.56 0.00 0.00 34.95 29.88 1xtb s ARG 369 CO 0.20 -0.05 1.20 0.14 -0.81 0.00 0.00 175.30 175.98 1xtb s VAL 370 N 0.77 2.48 -0.21 7.11 -7.23 0.18 -4.09 120.40 119.40 1xtb s VAL 370 Ca 0.53 0.25 0.15 0.00 -1.81 0.00 0.00 61.98 61.09 1xtb s VAL 370 Cb -0.24 -2.87 0.45 0.00 0.56 0.00 0.00 36.38 34.29 1xtb s VAL 370 CO 0.29 -0.11 1.18 -0.90 -0.31 0.00 0.00 175.10 175.25 1xtb n ASP 371 N -2.43 2.69 -3.62 4.85 5.75 -1.26 -4.90 116.55 117.63 1xtb n ASP 371 Ca 0.13 -3.14 -0.10 0.00 -0.01 0.00 0.00 54.79 51.67 1xtb n ASP 371 Cb 0.50 -0.42 -0.03 0.00 -1.03 0.00 0.00 41.12 40.15 1xtb n ASP 371 CO 0.00 0.00 0.00 -1.38 -0.11 0.00 0.00 177.20 175.71 1xtb s HIS 372 N -2.95 -0.32 0.50 2.11 -3.43 -1.26 -5.02 115.29 104.92 1xtb s HIS 372 Ca 0.40 0.01 -0.22 0.00 -0.80 0.00 0.00 55.06 54.45 1xtb s HIS 372 Cb 0.38 0.53 -0.06 0.00 -1.43 0.00 0.00 32.58 31.99 1xtb s HIS 372 CO -0.04 -0.95 1.18 -0.65 -2.00 0.00 0.00 174.74 172.28 1xtb s GLN 373 N -3.83 3.55 0.00 -0.38 -1.52 -1.26 -5.06 119.66 111.16 1xtb s GLN 373 Ca 0.06 1.79 0.00 0.00 -1.95 0.00 0.00 55.36 55.25 1xtb s GLN 373 Cb -0.02 -2.26 0.00 0.00 -0.22 0.00 0.00 33.01 30.51 1xtb s GLN 373 CO -0.05 -0.73 0.00 0.25 -0.25 0.00 0.00 175.29 174.50 1xtb n THR 374 N -0.81 0.00 -1.48 -0.19 -2.24 -1.26 -4.88 114.28 103.41 1xtb n THR 374 Ca 0.09 0.00 -0.47 0.00 -2.27 0.00 0.00 64.05 61.40 1xtb n THR 374 Cb 0.49 0.00 -0.03 0.00 -2.10 0.00 0.00 70.33 68.69 1xtb n THR 374 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1xtb n GLY 375 N 5.00 -1.05 3.97 3.38 0.00 0.01 -4.99 105.19 111.51 1xtb n GLY 375 Ca 0.00 0.36 -0.22 0.00 0.00 0.00 0.00 46.02 46.16 1xtb n GLY 375 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1xtb s PRO 376 N -1.15 2.47 -0.25 1.61 0.04 -1.26 -4.83 135.00 131.63 1xtb s PRO 376 Ca 0.63 -0.72 -0.24 0.00 0.04 0.00 0.00 61.00 60.71 1xtb s PRO 376 Cb -0.85 -2.44 -0.01 0.00 0.04 0.00 0.00 34.50 31.24 1xtb s PRO 376 CO 0.57 -0.81 0.79 0.42 0.04 0.00 0.00 177.00 178.02 1xtb s ILE 377 N -2.84 4.86 -0.07 0.56 1.01 -0.14 -4.64 121.20 119.94 1xtb s ILE 377 Ca 0.58 1.46 -0.11 0.00 0.00 0.00 0.00 60.65 62.59 1xtb s ILE 377 Cb -0.10 -4.09 -0.05 0.00 0.01 0.00 0.00 42.46 38.23 1xtb s ILE 377 CO 0.39 -0.07 0.26 -0.69 0.00 0.00 0.00 174.94 174.84 1xtb s VAL 378 N 2.79 5.30 0.23 2.92 1.01 -1.26 -0.98 120.40 130.41 1xtb s VAL 378 Ca 0.33 0.49 -0.23 0.00 0.00 0.00 0.00 61.98 62.58 1xtb s VAL 378 Cb -0.15 -3.54 0.04 0.00 0.00 0.00 0.00 36.38 32.73 1xtb s VAL 378 CO 0.08 0.59 0.80 -1.66 0.00 0.00 0.00 175.10 174.91 1xtb s TRP 379 N -1.00 -0.19 0.00 5.22 1.48 -0.91 -4.80 118.94 118.74 1xtb s TRP 379 Ca 0.19 -0.19 0.00 0.00 -1.06 0.00 0.00 56.10 55.03 1xtb s TRP 379 Cb -0.14 0.67 0.00 0.00 -1.16 0.00 0.00 33.47 32.84 1xtb s TRP 379 CO 0.08 -1.07 0.00 0.41 -4.06 0.00 0.00 176.95 172.31 1xtb n GLY 380 N -0.45 3.19 3.06 3.67 0.00 -1.26 -0.98 105.19 112.42 1xtb n GLY 380 Ca -0.05 -1.27 -0.12 0.00 0.00 0.00 0.00 46.02 44.57 1xtb n GLY 380 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1xtb s GLU 381 N -2.24 0.53 0.79 1.61 0.41 -1.25 -4.79 118.70 113.75 1xtb s GLU 381 Ca 0.00 -0.80 -0.15 0.00 -0.41 0.00 0.00 54.97 53.62 1xtb s GLU 381 Cb 0.00 -0.22 0.03 0.00 -1.78 0.00 0.00 34.13 32.16 1xtb s GLU 381 CO 0.00 0.03 0.87 -2.30 -0.49 0.00 0.00 175.26 173.37 1xtb n PRO 382 N 1.32 0.22 -2.11 0.39 -0.02 -1.26 -4.37 135.00 129.17 1xtb n PRO 382 Ca -0.22 0.13 -0.39 0.00 -2.02 0.00 0.00 63.50 61.00 1xtb n PRO 382 Cb 0.55 -2.16 -0.01 0.00 -0.02 0.00 0.00 33.50 31.86 1xtb n PRO 382 CO 0.00 0.00 0.00 0.20 1.98 0.00 0.00 175.50 177.68 1xtb s GLY 383 N -1.84 2.92 0.00 -1.23 0.00 0.33 -3.37 107.32 104.13 1xtb s GLY 383 Ca 0.69 1.17 0.00 0.00 0.00 0.00 0.00 44.72 46.58 1xtb s GLY 383 CO 0.55 1.75 0.00 -1.30 0.00 0.00 0.00 173.10 174.09 1xtb n THR 384 N 0.17 0.00 0.05 0.90 -2.24 -1.26 -4.61 114.28 107.29 1xtb n THR 384 Ca 0.04 0.00 -0.22 0.00 -2.27 0.00 0.00 64.05 61.60 1xtb n THR 384 Cb 0.44 0.00 -0.14 0.00 -2.10 0.00 0.00 70.33 68.53 1xtb n THR 384 CO 0.00 0.00 0.00 0.78 -0.57 0.00 0.00 175.07 175.28 1xtb h ASN 385 N 0.00 0.51 -0.98 3.42 4.21 -1.93 -3.35 115.58 117.46 1xtb h ASN 385 Ca 0.00 -0.90 0.07 0.00 1.21 0.00 0.00 56.30 56.68 1xtb h ASN 385 Cb 0.00 -0.17 -0.07 0.00 -1.12 0.00 0.00 38.32 36.97 1xtb h ASN 385 CO 0.00 1.62 0.63 1.23 -1.29 0.00 0.00 177.43 179.63 1xtb h GLY 386 N 0.12 1.47 0.99 2.83 0.00 -1.83 -1.38 103.07 105.27 1xtb h GLY 386 Ca -0.28 -0.46 0.13 0.00 0.00 0.00 0.00 47.33 46.73 1xtb h GLY 386 CO 0.13 0.32 0.37 1.46 0.00 0.00 0.00 176.54 178.82 1xtb h GLN 387 N 1.13 0.00 -0.63 4.80 4.20 -1.90 0.18 115.11 122.89 1xtb h GLN 387 Ca 0.42 0.00 0.00 0.00 0.06 0.00 0.00 58.65 59.13 1xtb h GLN 387 Cb 0.19 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.97 1xtb h GLN 387 CO -0.17 0.00 0.00 0.72 -0.67 0.00 0.00 178.83 178.71 1xtb n HIS 388 N -4.16 0.84 0.07 2.96 8.25 -0.53 -4.48 115.22 118.17 1xtb n HIS 388 Ca 0.08 -0.47 0.00 0.00 -0.26 0.00 0.00 57.72 57.07 1xtb n HIS 388 Cb 0.58 -0.01 0.00 0.00 1.12 0.00 0.00 29.99 31.68 1xtb n HIS 388 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1xtb n ALA 389 N 1.43 3.00 -0.17 -1.41 0.00 0.52 -4.99 120.51 118.88 1xtb n ALA 389 Ca 0.22 0.00 0.00 0.00 0.00 0.00 0.00 53.44 53.66 1xtb n ALA 389 Cb 0.58 0.20 0.00 0.00 0.00 0.00 0.00 19.45 20.23 1xtb n ALA 389 CO 0.00 0.00 0.00 1.97 0.00 0.00 0.00 177.50 179.47 1xtb n PHE 390 N -3.49 0.00 0.28 0.00 1.16 -0.47 -4.71 117.46 110.24 1xtb n PHE 390 Ca 0.00 0.00 0.16 0.00 -1.87 0.00 0.00 57.45 55.74 1xtb n PHE 390 Cb 0.00 0.00 0.91 0.00 -1.61 0.00 0.00 39.48 38.78 1xtb n PHE 390 CO 0.00 0.00 0.00 1.88 -1.87 0.00 0.00 176.76 176.77 1xtb h TYR 391 N 0.00 0.00 -0.70 2.97 -1.99 -1.72 -1.25 116.97 114.28 1xtb h TYR 391 Ca 0.00 0.00 0.13 0.00 2.00 0.00 0.00 58.73 60.86 1xtb h TYR 391 Cb 0.09 0.00 -0.09 0.00 2.00 0.00 0.00 36.73 38.72 1xtb h TYR 391 CO 0.00 0.00 0.22 0.37 -0.00 0.00 0.00 178.16 178.75 1xtb h GLN 392 N 0.00 0.34 -0.20 4.88 5.75 -1.84 0.18 115.11 124.22 1xtb h GLN 392 Ca 0.01 -0.02 -0.15 0.00 -0.15 0.00 0.00 58.65 58.34 1xtb h GLN 392 Cb 0.09 -0.08 -0.01 0.00 1.07 0.00 0.00 27.48 28.55 1xtb h GLN 392 CO -0.00 0.22 -0.50 1.25 -2.65 0.00 0.00 178.83 177.15 1xtb h LEU 393 N 0.35 0.60 -0.83 -2.39 6.46 -1.58 -0.79 115.31 117.13 1xtb h LEU 393 Ca 0.38 -0.30 -0.09 0.00 -0.12 0.00 0.00 57.88 57.75 1xtb h LEU 393 Cb 0.58 -0.17 -0.02 0.00 -0.73 0.00 0.00 40.66 40.32 1xtb h LEU 393 CO -0.42 1.00 -0.08 0.40 -0.62 0.00 0.00 178.44 178.72 1xtb h ILE 394 N 0.44 1.25 0.13 4.05 2.04 -1.06 0.14 117.51 124.51 1xtb h ILE 394 Ca 0.02 -1.13 -0.18 0.00 1.00 0.00 0.00 64.86 64.57 1xtb h ILE 394 Cb 1.02 0.99 0.02 0.00 -0.74 0.00 0.00 36.82 38.11 1xtb h ILE 394 CO 0.09 0.39 -0.80 0.45 0.00 0.00 0.00 178.15 178.28 1xtb h HIS 395 N 0.73 0.52 0.00 1.37 3.86 -0.62 -3.41 115.15 117.59 1xtb h HIS 395 Ca 0.13 -0.38 -0.06 0.00 -1.16 0.00 0.00 60.37 58.90 1xtb h HIS 395 Cb 0.55 -0.02 -0.14 0.00 1.06 0.00 0.00 27.41 28.87 1xtb h HIS 395 CO 0.03 1.31 -0.63 1.04 0.86 0.00 0.00 177.93 180.54 1xtb n GLN 396 N -4.14 0.83 -0.21 2.45 6.02 -0.31 -4.65 117.38 117.36 1xtb n GLN 396 Ca -0.14 -2.52 0.00 0.00 -0.01 0.00 0.00 57.00 54.33 1xtb n GLN 396 Cb 0.81 -0.92 0.00 0.00 1.02 0.00 0.00 30.24 31.15 1xtb n GLN 396 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1xtb n GLY 397 N -0.47 0.57 0.57 1.08 0.00 0.50 -4.92 105.19 102.51 1xtb n GLY 397 Ca 0.12 -1.87 0.08 0.00 0.00 0.00 0.00 46.02 44.35 1xtb n GLY 397 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 1xtb n THR 398 N -0.59 1.96 -5.18 2.61 -2.24 -1.26 -5.00 114.28 104.58 1xtb n THR 398 Ca 0.00 -1.85 -0.32 0.00 -2.27 0.00 0.00 64.05 59.61 1xtb n THR 398 Cb 0.00 -0.12 -0.15 0.00 -2.10 0.00 0.00 70.33 67.95 1xtb n THR 398 CO 0.00 0.00 0.00 -0.54 -0.57 0.00 0.00 175.07 173.96 1xtb s LYS 399 N -2.54 2.31 -0.16 -0.78 3.01 -1.26 -5.10 119.74 115.22 1xtb s LYS 399 Ca 0.35 -0.86 -0.21 0.00 -1.01 0.00 0.00 55.97 54.23 1xtb s LYS 399 Cb 0.28 -2.16 -0.03 0.00 -1.01 0.00 0.00 37.83 34.91 1xtb s LYS 399 CO 0.07 0.54 0.64 1.41 0.51 0.00 0.00 175.35 178.52 1xtb s MET 400 N -0.55 4.29 -0.30 1.68 -2.45 -1.26 -4.92 119.30 115.78 1xtb s MET 400 Ca 0.08 0.68 -0.01 0.00 -1.25 0.00 0.00 55.69 55.19 1xtb s MET 400 Cb -0.11 -3.53 0.10 0.00 1.25 0.00 0.00 34.83 32.54 1xtb s MET 400 CO 0.00 -0.12 0.10 0.42 1.05 0.00 0.00 175.02 176.46 1xtb s ILE 401 N 1.51 0.76 0.28 10.11 1.01 -1.26 -4.72 121.20 128.88 1xtb s ILE 401 Ca 0.31 -1.27 -0.30 0.00 0.00 0.00 0.00 60.65 59.38 1xtb s ILE 401 Cb -0.16 -1.55 -0.11 0.00 0.01 0.00 0.00 42.46 40.64 1xtb s ILE 401 CO 0.12 -0.65 1.58 -2.84 0.00 0.00 0.00 174.94 173.15 1xtb s PRO 402 N 1.68 4.15 -0.02 2.79 0.02 -1.26 -4.83 135.00 137.53 1xtb s PRO 402 Ca 0.09 2.53 0.05 0.00 0.02 0.00 0.00 61.00 63.69 1xtb s PRO 402 Cb -0.17 -3.04 -0.01 0.00 0.02 0.00 0.00 34.50 31.30 1xtb s PRO 402 CO -0.25 -0.61 -0.18 0.00 -0.33 0.00 0.00 177.00 175.63 1xtb s ASP 404 N -0.27 5.06 -0.24 0.00 1.11 -0.16 -0.59 116.67 121.59 1xtb s ASP 404 Ca 0.03 -0.61 -0.10 0.00 0.18 0.00 0.00 52.55 52.05 1xtb s ASP 404 Cb -0.09 -1.88 -0.05 0.00 1.07 0.00 0.00 42.92 41.98 1xtb s ASP 404 CO 0.00 -0.15 0.15 -0.36 1.18 0.00 0.00 175.17 175.99 1xtb s PHE 405 N 1.51 3.28 0.09 4.23 0.40 0.89 -0.61 117.98 127.78 1xtb s PHE 405 Ca 0.03 0.15 0.08 0.00 -0.60 0.00 0.00 56.93 56.60 1xtb s PHE 405 Cb -0.17 -2.26 -0.03 0.00 0.51 0.00 0.00 43.02 41.07 1xtb s PHE 405 CO 0.02 0.02 -0.21 -0.51 0.70 0.00 0.00 175.22 175.24 1xtb s LEU 406 N 1.09 2.27 -0.24 -0.37 1.02 -1.01 0.01 118.68 121.46 1xtb s LEU 406 Ca 0.07 -0.66 -0.27 0.00 0.02 0.00 0.00 54.13 53.29 1xtb s LEU 406 Cb -0.14 -0.93 0.14 0.00 0.02 0.00 0.00 46.19 45.27 1xtb s LEU 406 CO 0.05 0.09 1.08 -0.51 0.02 0.00 0.00 176.35 177.08 1xtb s ILE 407 N -1.08 0.00 0.01 -0.59 2.07 -0.92 -0.03 121.20 120.66 1xtb s ILE 407 Ca 0.07 0.00 -0.18 0.00 -1.41 0.00 0.00 60.65 59.14 1xtb s ILE 407 Cb -0.10 -1.00 -0.06 0.00 0.13 0.00 0.00 42.46 41.43 1xtb s ILE 407 CO 0.04 0.00 0.50 -2.16 -1.91 0.00 0.00 174.94 171.41 1xtb s PRO 408 N -0.36 4.12 0.17 3.50 0.04 -1.26 -2.32 135.00 138.89 1xtb s PRO 408 Ca 0.02 0.58 -0.12 0.00 0.04 0.00 0.00 61.00 61.52 1xtb s PRO 408 Cb -0.03 -3.27 0.06 0.00 0.04 0.00 0.00 34.50 31.31 1xtb s PRO 408 CO -0.04 0.57 1.71 0.28 0.04 0.00 0.00 177.00 179.56 1xtb h VAL 409 N 3.81 1.23 -3.37 -0.36 2.07 -0.12 -3.42 116.25 116.08 1xtb h VAL 409 Ca -0.49 -0.76 -0.61 0.00 0.82 0.00 0.00 66.70 65.66 1xtb h VAL 409 Cb 1.21 0.65 -0.15 0.00 -1.52 0.00 0.00 31.29 31.49 1xtb h VAL 409 CO 0.65 0.29 -0.53 -1.10 0.02 0.00 0.00 177.57 176.90 1xtb s GLN 410 N -5.47 4.05 0.30 1.57 -0.21 0.17 -5.02 119.66 115.05 1xtb s GLN 410 Ca -0.13 -0.29 -0.08 0.00 0.02 0.00 0.00 55.36 54.88 1xtb s GLN 410 Cb 0.13 -3.36 -0.06 0.00 1.00 0.00 0.00 33.01 30.71 1xtb s GLN 410 CO 0.80 0.21 0.61 -0.08 -2.12 0.00 0.00 175.29 174.70 1xtb s THR 411 N 0.60 4.93 -0.40 -0.19 -1.32 -1.26 -4.43 115.64 113.57 1xtb s THR 411 Ca 0.06 0.33 0.26 0.00 -1.21 0.00 0.00 61.69 61.13 1xtb s THR 411 Cb -0.12 -3.70 0.33 0.00 -1.51 0.00 0.00 72.50 67.50 1xtb s THR 411 CO 0.01 -0.29 1.75 1.56 -2.21 0.00 0.00 174.62 175.43 1xtb h GLN 412 N 1.84 0.00 -2.55 7.08 1.08 -1.98 -3.37 115.11 117.21 1xtb h GLN 412 Ca -0.47 0.00 -0.60 0.00 -1.45 0.00 0.00 58.65 56.13 1xtb h GLN 412 Cb 1.18 0.00 -0.39 0.00 -0.05 0.00 0.00 27.48 28.22 1xtb h GLN 412 CO 0.66 0.00 -0.86 0.72 -0.95 0.00 0.00 178.83 178.41 1xtb n HIS 413 N -2.77 0.46 -1.02 2.96 8.25 -1.26 -5.02 115.22 116.82 1xtb n HIS 413 Ca 0.03 -3.64 -0.27 0.00 -0.26 0.00 0.00 57.72 53.58 1xtb n HIS 413 Cb 0.42 -0.06 -0.05 0.00 1.12 0.00 0.00 29.99 31.42 1xtb n HIS 413 CO 0.00 0.00 0.00 -0.35 0.64 0.00 0.00 176.34 176.63 1xtb n PRO 414 N 2.43 2.74 -1.26 -0.41 -0.04 -1.26 -4.90 135.00 132.30 1xtb n PRO 414 Ca 0.27 -1.66 -0.31 0.00 -0.04 0.00 0.00 63.50 61.76 1xtb n PRO 414 Cb 0.44 -2.49 0.09 0.00 -0.04 0.00 0.00 33.50 31.50 1xtb n PRO 414 CO 0.00 0.00 0.00 0.96 -0.04 0.00 0.00 175.50 176.42 1xtb s ILE 415 N 2.38 3.28 -1.46 0.52 -4.36 -1.26 -3.10 121.20 117.21 1xtb s ILE 415 Ca 0.57 0.42 -0.10 0.00 -0.26 0.00 0.00 60.65 61.28 1xtb s ILE 415 Cb 0.17 -2.90 0.06 0.00 1.25 0.00 0.00 42.46 41.04 1xtb s ILE 415 CO -0.04 -0.54 0.77 0.54 0.24 0.00 0.00 174.94 175.90 1xtb n ARG 416 N -3.55 -4.95 -3.15 0.37 5.12 -1.26 -1.09 116.66 108.16 1xtb n ARG 416 Ca 0.09 0.65 -0.23 0.00 -1.93 0.00 0.00 57.85 56.44 1xtb n ARG 416 Cb 0.53 -5.50 0.02 0.00 -1.16 0.00 0.00 32.46 26.35 1xtb n ARG 416 CO 0.00 0.00 0.00 1.63 -1.93 0.00 0.00 177.63 177.33 1xtb n LYS 417 N -4.28 -4.40 -0.79 5.56 5.02 -1.23 -2.03 118.16 116.02 1xtb n LYS 417 Ca -0.01 0.75 0.00 0.00 -2.02 0.00 0.00 58.31 57.03 1xtb n LYS 417 Cb 0.55 -5.56 0.00 0.00 -0.02 0.00 0.00 35.03 30.00 1xtb n LYS 417 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1xtb n GLY 418 N -1.40 0.64 0.12 0.72 0.00 -0.25 -4.97 105.19 100.05 1xtb n GLY 418 Ca -0.08 0.00 -0.09 0.00 0.00 0.00 0.00 46.02 45.85 1xtb n GLY 418 CO 0.00 0.00 0.00 -2.00 0.00 0.00 0.00 173.32 171.32 1xtb h LEU 419 N 0.00 0.18 -0.26 0.99 7.12 -1.38 -1.24 115.31 120.72 1xtb h LEU 419 Ca 0.00 0.01 -0.00 0.00 0.13 0.00 0.00 57.88 58.02 1xtb h LEU 419 Cb 0.00 -0.03 -0.01 0.00 -0.53 0.00 0.00 40.66 40.09 1xtb h LEU 419 CO 0.00 0.14 0.16 0.45 -0.13 0.00 0.00 178.44 179.06 1xtb h HIS 420 N 0.25 0.34 -0.31 1.25 3.86 -1.85 -2.55 115.15 116.14 1xtb h HIS 420 Ca 0.09 0.00 -0.08 0.00 -1.16 0.00 0.00 60.37 59.23 1xtb h HIS 420 Cb 0.01 -0.11 -0.02 0.00 1.06 0.00 0.00 27.41 28.36 1xtb h HIS 420 CO -0.09 0.24 -0.13 1.25 0.86 0.00 0.00 177.93 180.06 1xtb h HIS 421 N 0.33 0.58 -0.88 2.45 -0.00 -1.85 -1.39 115.15 114.40 1xtb h HIS 421 Ca 0.09 -0.10 -0.01 0.00 -0.00 0.00 0.00 60.37 60.36 1xtb h HIS 421 Cb 0.00 -0.15 -0.04 0.00 -0.00 0.00 0.00 27.41 27.21 1xtb h HIS 421 CO -0.05 0.65 0.51 -0.22 -0.00 0.00 0.00 177.93 178.82 1xtb h LYS 422 N 0.50 1.21 -0.43 5.26 3.64 -0.98 0.16 116.57 125.92 1xtb h LYS 422 Ca 0.09 -0.12 -0.14 0.00 -1.27 0.00 0.00 60.65 59.21 1xtb h LYS 422 Cb 0.53 -0.25 -0.01 0.00 -0.41 0.00 0.00 32.23 32.09 1xtb h LYS 422 CO 0.03 0.86 -0.27 0.82 -2.27 0.00 0.00 179.45 178.63 1xtb h ILE 423 N 1.22 1.27 -0.22 2.00 2.04 -1.10 -1.56 117.51 121.16 1xtb h ILE 423 Ca 0.31 -1.44 0.01 0.00 1.00 0.00 0.00 64.86 64.75 1xtb h ILE 423 Cb -0.02 1.25 -0.01 0.00 -0.74 0.00 0.00 36.82 37.30 1xtb h ILE 423 CO -0.06 0.49 0.12 0.25 0.00 0.00 0.00 178.15 178.96 1xtb h LEU 424 N 0.78 0.20 -0.76 1.44 5.85 -0.75 -1.68 115.31 120.40 1xtb h LEU 424 Ca 0.09 0.00 -0.01 0.00 0.84 0.00 0.00 57.88 58.80 1xtb h LEU 424 Cb 0.85 -0.04 -0.04 0.00 0.37 0.00 0.00 40.66 41.81 1xtb h LEU 424 CO 0.08 0.15 0.43 -0.07 -0.34 0.00 0.00 178.44 178.69 1xtb h LEU 425 N 0.26 0.93 -1.01 2.25 3.38 -0.88 -0.48 115.31 119.76 1xtb h LEU 425 Ca 0.08 -0.08 -0.01 0.00 0.09 0.00 0.00 57.88 57.96 1xtb h LEU 425 Cb -0.01 -0.24 -0.04 0.00 0.09 0.00 0.00 40.66 40.47 1xtb h LEU 425 CO -0.04 0.75 0.52 0.00 0.09 0.00 0.00 178.44 179.75 1xtb h ALA 426 N 1.22 1.25 -0.26 1.53 0.00 -0.91 -0.74 119.26 121.35 1xtb h ALA 426 Ca 0.27 -0.11 -0.15 0.00 0.00 0.00 0.00 54.91 54.92 1xtb h ALA 426 Cb 0.01 -0.35 -0.00 0.00 0.00 0.00 0.00 17.79 17.44 1xtb h ALA 426 CO -0.05 0.63 -0.41 -0.91 0.00 0.00 0.00 179.25 178.51 1xtb h ASN 427 N 1.22 0.81 -0.12 0.00 2.35 -0.91 0.77 115.58 119.71 1xtb h ASN 427 Ca 0.31 -0.52 0.04 0.00 -0.55 0.00 0.00 56.30 55.59 1xtb h ASN 427 Cb -0.03 -0.23 -0.05 0.00 0.05 0.00 0.00 38.32 38.06 1xtb h ASN 427 CO -0.06 1.18 -0.19 0.15 -1.65 0.00 0.00 177.43 176.86 1xtb h PHE 428 N 0.48 -0.49 -0.18 1.19 3.57 -0.63 -0.70 116.94 120.17 1xtb h PHE 428 Ca 0.02 0.03 -0.02 0.00 3.53 0.00 0.00 57.97 61.52 1xtb h PHE 428 Cb 1.01 0.24 -0.01 0.00 2.79 0.00 0.00 35.95 39.98 1xtb h PHE 428 CO 0.08 -0.27 0.02 -0.07 -2.23 0.00 0.00 178.31 175.84 1xtb h LEU 429 N -0.24 0.30 -1.27 0.59 3.38 -1.10 -3.24 115.31 113.72 1xtb h LEU 429 Ca 0.10 -0.28 -0.02 0.00 0.09 0.00 0.00 57.88 57.77 1xtb h LEU 429 Cb 0.38 -0.08 -0.03 0.00 0.09 0.00 0.00 40.66 41.03 1xtb h LEU 429 CO -0.26 0.51 0.29 0.00 0.09 0.00 0.00 178.44 179.06 1xtb h ALA 430 N 0.80 1.44 -0.22 1.53 0.00 -0.65 -2.33 119.26 119.84 1xtb h ALA 430 Ca 0.05 -0.10 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 1xtb h ALA 430 Cb 0.34 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.89 1xtb h ALA 430 CO 0.01 0.45 0.01 1.96 0.00 0.00 0.00 179.25 181.67 1xtb h GLN 431 N 0.80 0.38 -0.18 0.00 1.08 -1.15 0.72 115.11 116.75 1xtb h GLN 431 Ca 0.20 -0.12 -0.10 0.00 -1.45 0.00 0.00 58.65 57.18 1xtb h GLN 431 Cb 0.06 -0.04 -0.01 0.00 -0.05 0.00 0.00 27.48 27.44 1xtb h GLN 431 CO -0.03 0.56 -0.34 1.79 -0.95 0.00 0.00 178.83 179.87 1xtb h THR 432 N 0.15 1.28 -0.41 -0.54 1.35 -1.58 -1.02 112.91 112.14 1xtb h THR 432 Ca 0.06 -1.39 -0.03 0.00 -0.55 0.00 0.00 66.41 64.50 1xtb h THR 432 Cb 0.39 1.52 -0.02 0.00 -1.73 0.00 0.00 68.15 68.30 1xtb h THR 432 CO 0.01 0.43 0.13 -0.08 -0.25 0.00 0.00 175.52 175.76 1xtb h GLU 433 N 0.33 0.64 -0.37 4.72 4.81 -1.21 -2.31 114.58 121.18 1xtb h GLU 433 Ca 0.04 -0.14 -0.02 0.00 -0.13 0.00 0.00 59.36 59.11 1xtb h GLU 433 Cb 0.75 -0.09 -0.02 0.00 0.63 0.00 0.00 28.75 30.02 1xtb h GLU 433 CO 0.06 0.63 0.15 0.00 -0.73 0.00 0.00 179.01 179.12 1xtb h ALA 434 N 0.98 0.48 -0.51 2.92 0.00 -0.55 0.69 119.26 123.28 1xtb h ALA 434 Ca 0.13 -0.13 0.00 0.00 0.00 0.00 0.00 54.91 54.91 1xtb h ALA 434 Cb 0.26 -0.14 -0.03 0.00 0.00 0.00 0.00 17.79 17.88 1xtb h ALA 434 CO -0.00 0.08 0.33 -0.07 0.00 0.00 0.00 179.25 179.59 1xtb h LEU 435 N 0.45 0.58 0.01 0.00 3.38 -1.10 0.15 115.31 118.79 1xtb h LEU 435 Ca 0.12 -0.02 -0.00 0.00 0.09 0.00 0.00 57.88 58.08 1xtb h LEU 435 Cb 0.18 -0.15 0.00 0.00 0.09 0.00 0.00 40.66 40.79 1xtb h LEU 435 CO -0.01 0.42 -0.00 -0.03 0.09 0.00 0.00 178.44 178.91 1xtb h MET 436 N 0.69 -0.01 -0.05 1.13 4.05 -1.17 0.08 114.93 119.65 1xtb h MET 436 Ca 0.19 0.00 -0.04 0.00 -0.28 0.00 0.00 59.70 59.56 1xtb h MET 436 Cb -0.07 0.00 0.00 0.00 -0.80 0.00 0.00 31.60 30.73 1xtb h MET 436 CO -0.04 0.78 -0.14 -0.22 0.23 0.00 0.00 176.91 177.52 1xtb h LYS 437 N -0.95 0.18 0.00 0.39 3.64 -0.78 -2.68 116.57 116.37 1xtb h LYS 437 Ca -0.00 -0.13 0.00 0.00 -1.27 0.00 0.00 60.65 59.25 1xtb h LYS 437 Cb 0.80 0.02 0.00 0.00 -0.41 0.00 0.00 32.23 32.64 1xtb h LYS 437 CO 0.00 0.75 0.00 0.41 -2.27 0.00 0.00 179.45 178.34 1xtb n GLY 438 N 0.57 -0.32 3.09 5.01 0.00 0.52 -4.74 105.19 109.33 1xtb n GLY 438 Ca -0.08 -1.05 -0.07 0.00 0.00 0.00 0.00 46.02 44.82 1xtb n GLY 438 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1xtb s LYS 439 N 0.00 0.36 0.87 1.61 2.20 0.16 -4.91 119.74 120.03 1xtb s LYS 439 Ca 0.00 0.80 -0.11 0.00 -0.36 0.00 0.00 55.97 56.29 1xtb s LYS 439 Cb 0.00 -0.03 0.11 0.00 -1.51 0.00 0.00 37.83 36.40 1xtb s LYS 439 CO 0.00 -0.48 1.09 -1.54 -0.36 0.00 0.00 175.35 174.07 1xtb s SER 440 N 2.61 3.67 0.24 1.43 1.04 -1.26 -1.23 113.70 120.20 1xtb s SER 440 Ca 0.07 1.60 -0.05 0.00 0.48 0.00 0.00 55.95 58.05 1xtb s SER 440 Cb -0.14 -2.28 0.36 0.00 0.10 0.00 0.00 66.02 64.06 1xtb s SER 440 CO -0.15 -2.53 1.81 0.74 0.98 0.00 0.00 173.24 174.09 1xtb h THR 441 N -1.47 0.93 -0.39 2.02 2.02 -1.96 0.40 112.91 114.46 1xtb h THR 441 Ca -0.48 -0.27 -0.04 0.00 0.77 0.00 0.00 66.41 66.39 1xtb h THR 441 Cb 1.27 0.08 -0.02 0.00 -1.74 0.00 0.00 68.15 67.74 1xtb h THR 441 CO 0.53 0.14 0.07 -0.08 0.37 0.00 0.00 175.52 176.56 1xtb h GLU 442 N 0.79 0.65 -0.59 6.66 4.57 -1.99 0.20 114.58 124.86 1xtb h GLU 442 Ca 0.38 -0.17 -0.02 0.00 -1.18 0.00 0.00 59.36 58.36 1xtb h GLU 442 Cb 0.31 -0.08 -0.03 0.00 -0.16 0.00 0.00 28.75 28.79 1xtb h GLU 442 CO -0.23 0.69 0.28 0.93 -1.18 0.00 0.00 179.01 179.51 1xtb h GLU 443 N 0.50 0.86 -0.10 1.92 5.08 -1.76 -1.86 114.58 119.22 1xtb h GLU 443 Ca 0.12 -0.13 -0.09 0.00 -1.00 0.00 0.00 59.36 58.26 1xtb h GLU 443 Cb 0.35 -0.15 -0.01 0.00 0.50 0.00 0.00 28.75 29.44 1xtb h GLU 443 CO 0.01 0.69 -0.36 0.00 -1.00 0.00 0.00 179.01 178.35 1xtb h ALA 444 N 1.12 1.21 -0.31 3.43 0.00 -0.70 -2.69 119.26 121.31 1xtb h ALA 444 Ca 0.20 -0.37 -0.08 0.00 0.00 0.00 0.00 54.91 54.67 1xtb h ALA 444 Cb 0.12 -0.09 -0.01 0.00 0.00 0.00 0.00 17.79 17.82 1xtb h ALA 444 CO -0.03 0.54 -0.10 -0.09 0.00 0.00 0.00 179.25 179.57 1xtb h ARG 445 N 0.17 0.61 -0.74 0.00 2.43 -0.09 -2.22 114.38 114.55 1xtb h ARG 445 Ca 0.02 -0.25 0.01 0.00 -0.81 0.00 0.00 59.98 58.95 1xtb h ARG 445 Cb 0.73 -0.03 -0.04 0.00 -0.42 0.00 0.00 29.97 30.21 1xtb h ARG 445 CO 0.05 0.81 0.49 0.87 -1.51 0.00 0.00 179.97 180.68 1xtb h LYS 446 N 0.38 0.96 -0.29 0.20 1.57 -1.23 -0.46 116.57 117.69 1xtb h LYS 446 Ca 0.08 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.80 1xtb h LYS 446 Cb 0.60 -0.22 -0.01 0.00 0.08 0.00 0.00 32.23 32.68 1xtb h LYS 446 CO 0.04 0.63 0.19 0.93 -0.57 0.00 0.00 179.45 180.66 1xtb h GLU 447 N 0.99 0.39 -0.69 3.15 5.08 -1.39 -1.77 114.58 120.35 1xtb h GLU 447 Ca 0.28 -0.03 -0.07 0.00 -1.00 0.00 0.00 59.36 58.53 1xtb h GLU 447 Cb -0.09 -0.09 -0.03 0.00 0.50 0.00 0.00 28.75 29.05 1xtb h GLU 447 CO -0.07 0.28 0.14 -0.07 -1.00 0.00 0.00 179.01 178.30 1xtb h LEU 448 N 0.39 1.06 -1.11 1.33 3.38 -1.05 -2.60 115.31 116.71 1xtb h LEU 448 Ca 0.11 -0.25 -0.07 0.00 0.09 0.00 0.00 57.88 57.76 1xtb h LEU 448 Cb -0.01 -0.28 -0.02 0.00 0.09 0.00 0.00 40.66 40.44 1xtb h LEU 448 CO -0.02 1.04 -0.09 -0.61 0.09 0.00 0.00 178.44 178.85 1xtb h GLN 449 N 1.05 0.52 0.00 1.13 5.75 -0.92 -0.95 115.11 121.68 1xtb h GLN 449 Ca 0.21 -0.14 0.00 0.00 -0.15 0.00 0.00 58.65 58.57 1xtb h GLN 449 Cb 0.40 -0.06 0.00 0.00 1.07 0.00 0.00 27.48 28.89 1xtb h GLN 449 CO 0.01 0.61 0.00 0.00 -2.65 0.00 0.00 178.83 176.80 1xtb h ALA 450 N 1.42 1.00 -0.42 3.38 0.00 -0.99 -2.48 119.26 121.17 1xtb h ALA 450 Ca 0.09 0.00 0.00 0.00 0.00 0.00 0.00 54.91 55.00 1xtb h ALA 450 Cb 0.45 0.00 0.00 0.00 0.00 0.00 0.00 17.79 18.24 1xtb h ALA 450 CO 0.02 0.00 0.00 0.00 0.00 0.00 0.00 179.25 179.27 1xtb n ALA 451 N -1.88 2.68 -3.23 0.00 0.00 -0.37 -4.93 120.51 112.79 1xtb n ALA 451 Ca 0.02 -0.89 -0.23 0.00 0.00 0.00 0.00 53.44 52.33 1xtb n ALA 451 Cb 0.26 -1.00 0.05 0.00 0.00 0.00 0.00 19.45 18.76 1xtb n ALA 451 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1xtb n GLY 452 N 0.98 -0.53 3.77 0.00 0.00 -0.93 -4.98 105.19 103.51 1xtb n GLY 452 Ca 0.16 0.17 -0.39 0.00 0.00 0.00 0.00 46.02 45.95 1xtb n GLY 452 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1xtb s LYS 453 N -5.93 4.55 0.71 1.61 -0.14 -1.21 -5.05 119.74 114.28 1xtb s LYS 453 Ca 0.40 1.14 -0.13 0.00 -1.36 0.00 0.00 55.97 56.02 1xtb s LYS 453 Cb -0.18 -3.27 0.02 0.00 -1.68 0.00 0.00 37.83 32.72 1xtb s LYS 453 CO 0.50 0.54 1.10 -1.54 -0.76 0.00 0.00 175.35 175.19 1xtb s SER 454 N -1.01 4.85 0.42 2.83 1.04 -1.26 -4.67 113.70 115.90 1xtb s SER 454 Ca 0.36 1.91 0.13 0.00 0.48 0.00 0.00 55.95 58.83 1xtb s SER 454 Cb -0.23 -2.54 0.98 0.00 0.10 0.00 0.00 66.02 64.34 1xtb s SER 454 CO 0.26 -1.80 1.95 1.55 0.98 0.00 0.00 173.24 176.18 1xtb h PRO 455 N -0.49 0.46 -0.06 4.02 0.13 -1.98 0.61 132.00 134.70 1xtb h PRO 455 Ca -0.45 -0.03 -0.02 0.00 -0.87 0.00 0.00 66.00 64.63 1xtb h PRO 455 Cb 1.24 -0.10 -0.00 0.00 0.13 0.00 0.00 31.00 32.26 1xtb h PRO 455 CO 0.53 0.31 -0.03 1.49 -0.23 0.00 0.00 178.00 180.07 1xtb h GLU 456 N 0.48 0.12 -0.08 0.86 4.22 -2.00 -2.10 114.58 116.08 1xtb h GLU 456 Ca 0.32 -0.05 -0.12 0.00 0.08 0.00 0.00 59.36 59.59 1xtb h GLU 456 Cb 0.61 -0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.85 1xtb h GLU 456 CO -0.10 0.51 -0.50 -0.44 -2.18 0.00 0.00 179.01 176.29 1xtb h ASP 457 N -0.27 0.23 -0.19 1.04 3.32 -1.71 -2.46 116.42 116.37 1xtb h ASP 457 Ca 0.01 -0.11 -0.04 0.00 0.02 0.00 0.00 57.03 56.91 1xtb h ASP 457 Cb 0.48 -0.06 -0.01 0.00 0.22 0.00 0.00 39.33 39.95 1xtb h ASP 457 CO 0.01 0.70 -0.04 0.25 -1.72 0.00 0.00 179.24 178.44 1xtb h LEU 458 N 0.17 0.37 -0.84 1.55 6.46 0.22 -2.72 115.31 120.51 1xtb h LEU 458 Ca 0.01 -0.36 -0.06 0.00 -0.12 0.00 0.00 57.88 57.35 1xtb h LEU 458 Cb 0.95 -0.10 -0.03 0.00 -0.73 0.00 0.00 40.66 40.75 1xtb h LEU 458 CO 0.08 0.64 0.17 -0.03 -0.62 0.00 0.00 178.44 178.67 1xtb h MET 459 N 0.09 1.03 0.00 1.25 4.05 -1.35 0.15 114.93 120.15 1xtb h MET 459 Ca 0.05 -0.23 -0.07 0.00 -0.28 0.00 0.00 59.70 59.17 1xtb h MET 459 Cb 0.48 -0.14 -0.01 0.00 -0.80 0.00 0.00 31.60 31.12 1xtb h MET 459 CO 0.02 0.90 -0.34 0.87 0.23 0.00 0.00 176.91 178.59 1xtb h LYS 460 N 0.98 0.00 0.00 0.39 1.57 -1.40 -3.26 116.57 114.85 1xtb h LYS 460 Ca 0.21 0.00 -0.18 0.00 -1.87 0.00 0.00 60.65 58.81 1xtb h LYS 460 Cb 0.33 0.00 -0.03 0.00 0.08 0.00 0.00 32.23 32.61 1xtb h LYS 460 CO -0.00 0.34 -2.11 -0.11 -0.57 0.00 0.00 179.45 176.99 1xtb n LEU 461 N -4.08 0.00 -0.26 2.94 7.94 -1.03 -4.73 117.00 117.78 1xtb n LEU 461 Ca -0.02 0.00 -0.12 0.00 -1.11 0.00 0.00 56.01 54.77 1xtb n LEU 461 Cb 0.38 0.25 -0.09 0.00 0.53 0.00 0.00 43.42 44.49 1xtb n LEU 461 CO 0.38 0.25 0.49 0.25 -1.11 0.00 0.00 177.39 177.65 1xtb h LEU 462 N 0.00 -1.87 -1.77 -1.96 5.85 -0.75 -2.02 115.31 112.79 1xtb h LEU 462 Ca -0.27 0.27 0.11 0.00 0.84 0.00 0.00 57.88 58.83 1xtb h LEU 462 Cb 1.58 0.80 -0.03 0.00 0.37 0.00 0.00 40.66 43.38 1xtb h LEU 462 CO 0.01 -0.29 0.37 1.55 -0.34 0.00 0.00 178.44 179.74 1xtb h PRO 463 N -0.19 0.24 0.00 5.25 0.13 -1.85 -0.41 132.00 135.17 1xtb h PRO 463 Ca 0.11 -0.01 0.00 0.00 -0.87 0.00 0.00 66.00 65.22 1xtb h PRO 463 Cb 0.47 -0.05 0.00 0.00 0.13 0.00 0.00 31.00 31.54 1xtb h PRO 463 CO -0.71 0.16 0.00 0.45 -0.23 0.00 0.00 178.00 177.67 1xtb h HIS 464 N 0.25 0.00 -0.01 1.56 3.86 -1.67 -2.50 115.15 116.64 1xtb h HIS 464 Ca 0.26 0.00 0.00 0.00 -1.16 0.00 0.00 60.37 59.47 1xtb h HIS 464 Cb 0.68 0.00 0.00 0.00 1.06 0.00 0.00 27.41 29.15 1xtb h HIS 464 CO -0.00 0.00 -0.51 1.63 0.86 0.00 0.00 177.93 179.91 1xtb n LYS 465 N -2.70 0.52 -2.79 2.45 4.76 -0.17 -4.92 118.16 115.31 1xtb n LYS 465 Ca 0.01 -0.36 -0.41 0.00 -2.87 0.00 0.00 58.31 54.68 1xtb n LYS 465 Cb 0.26 -1.49 -0.04 0.00 -1.84 0.00 0.00 35.03 31.92 1xtb n LYS 465 CO 0.00 0.00 0.00 0.08 -1.37 0.00 0.00 177.40 176.11 1xtb s VAL 466 N -2.73 4.61 -0.33 -0.18 1.01 -0.94 -4.91 120.40 116.93 1xtb s VAL 466 Ca 0.16 1.96 -0.01 0.00 0.00 0.00 0.00 61.98 64.09 1xtb s VAL 466 Cb 0.18 -4.27 0.07 0.00 0.00 0.00 0.00 36.38 32.36 1xtb s VAL 466 CO 0.65 0.30 0.05 -0.36 0.00 0.00 0.00 175.10 175.74 1xtb s PHE 467 N 0.14 3.40 0.43 5.22 0.40 -0.36 -4.94 117.98 122.27 1xtb s PHE 467 Ca 0.46 -2.15 0.31 0.00 -0.60 0.00 0.00 56.93 54.95 1xtb s PHE 467 Cb -0.22 -2.46 1.62 0.00 0.51 0.00 0.00 43.02 42.47 1xtb s PHE 467 CO 0.28 -0.86 2.12 0.93 0.70 0.00 0.00 175.22 178.39 1xtb h GLU 468 N 7.96 0.00 0.00 0.44 5.08 -1.83 0.45 114.58 126.68 1xtb h GLU 468 Ca -0.17 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.19 1xtb h GLU 468 Cb 1.05 0.00 0.00 0.00 0.50 0.00 0.00 28.75 30.30 1xtb h GLU 468 CO 0.57 0.08 0.00 0.41 -1.00 0.00 0.00 179.01 179.06 1xtb n GLY 469 N -0.72 2.32 2.86 -3.84 0.00 -1.26 -4.79 105.19 99.76 1xtb n GLY 469 Ca -0.02 -0.43 -0.21 0.00 0.00 0.00 0.00 46.02 45.37 1xtb n GLY 469 CO 0.00 0.00 0.00 -2.01 0.00 0.00 0.00 173.32 171.31 1xtb n ASN 470 N -0.39 -5.26 -4.44 1.61 5.15 -0.70 -4.94 115.26 106.28 1xtb n ASN 470 Ca 0.00 -0.17 -0.40 0.00 -0.60 0.00 0.00 54.58 53.42 1xtb n ASN 470 Cb 0.00 -4.33 -0.11 0.00 -0.53 0.00 0.00 39.78 34.81 1xtb n ASN 470 CO 0.00 0.00 0.00 -0.13 1.40 0.00 0.00 177.26 178.53 1xtb s ARG 471 N -5.51 3.21 0.40 1.20 0.52 -0.07 -4.88 118.95 113.83 1xtb s ARG 471 Ca 0.21 -0.82 -0.25 0.00 -0.52 0.00 0.00 55.73 54.35 1xtb s ARG 471 Cb -0.10 -3.67 -0.08 0.00 0.52 0.00 0.00 34.95 31.62 1xtb s ARG 471 CO 0.25 -0.51 1.20 -1.25 0.02 0.00 0.00 175.30 175.02 1xtb s PRO 472 N 1.62 4.01 0.13 3.54 0.04 -1.26 -3.81 135.00 139.27 1xtb s PRO 472 Ca 0.04 1.92 -0.11 0.00 0.04 0.00 0.00 61.00 62.89 1xtb s PRO 472 Cb -0.18 -2.68 0.01 0.00 0.04 0.00 0.00 34.50 31.69 1xtb s PRO 472 CO 0.07 -0.38 0.29 0.95 0.04 0.00 0.00 177.00 177.98 1xtb s THR 473 N -1.38 0.09 -0.05 1.26 -4.23 -0.84 -3.16 115.64 107.33 1xtb s THR 473 Ca 0.57 -1.06 0.06 0.00 -1.18 0.00 0.00 61.69 60.08 1xtb s THR 473 Cb -0.33 -1.46 -0.02 0.00 1.34 0.00 0.00 72.50 72.04 1xtb s THR 473 CO 0.41 -0.43 -0.22 0.20 -0.54 0.00 0.00 174.62 174.04 1xtb s ASN 474 N -2.88 3.36 -0.21 3.99 0.01 0.24 -4.14 114.94 115.31 1xtb s ASN 474 Ca 0.08 -0.41 -0.01 0.00 -0.71 0.00 0.00 52.86 51.81 1xtb s ASN 474 Cb 0.03 -0.78 0.01 0.00 0.41 0.00 0.00 41.25 40.93 1xtb s ASN 474 CO -0.08 0.28 -0.11 -0.44 -1.51 0.00 0.00 177.10 175.25 1xtb s SER 475 N -0.37 3.85 -0.34 -1.22 0.01 -0.59 -0.08 113.70 114.97 1xtb s SER 475 Ca 0.03 -0.63 -0.02 0.00 1.31 0.00 0.00 55.95 56.64 1xtb s SER 475 Cb -0.12 -1.62 0.07 0.00 0.21 0.00 0.00 66.02 64.56 1xtb s SER 475 CO 0.02 -0.04 0.07 -0.63 0.41 0.00 0.00 173.24 173.07 1xtb s ILE 476 N 1.36 3.07 -0.13 1.44 1.01 0.10 -0.91 121.20 127.15 1xtb s ILE 476 Ca 0.04 -1.64 -0.01 0.00 0.00 0.00 0.00 60.65 59.04 1xtb s ILE 476 Cb -0.14 -2.90 -0.02 0.00 0.01 0.00 0.00 42.46 39.40 1xtb s ILE 476 CO -0.07 -0.32 -0.10 -0.69 0.00 0.00 0.00 174.94 173.76 1xtb s VAL 477 N 1.20 3.35 0.11 2.92 1.01 -0.15 -2.18 120.40 126.67 1xtb s VAL 477 Ca 0.00 -0.56 0.07 0.00 0.00 0.00 0.00 61.98 61.50 1xtb s VAL 477 Cb -0.21 -2.42 -0.04 0.00 0.00 0.00 0.00 36.38 33.71 1xtb s VAL 477 CO -0.02 0.52 -0.18 0.72 0.00 0.00 0.00 175.10 176.14 1xtb s PHE 478 N 0.26 1.62 0.21 5.22 -0.12 -0.98 0.76 117.98 124.95 1xtb s PHE 478 Ca -0.07 -0.46 -0.10 0.00 -0.05 0.00 0.00 56.93 56.25 1xtb s PHE 478 Cb -0.15 -0.87 0.30 0.00 -0.63 0.00 0.00 43.02 41.67 1xtb s PHE 478 CO 0.04 0.19 1.70 1.15 -0.05 0.00 0.00 175.22 178.25 1xtb h THR 479 N 3.84 0.60 -1.76 -4.49 2.02 -1.63 0.40 112.91 111.89 1xtb h THR 479 Ca -0.43 -0.08 0.02 0.00 0.77 0.00 0.00 66.41 66.69 1xtb h THR 479 Cb 1.19 0.36 -0.22 0.00 -1.74 0.00 0.00 68.15 67.73 1xtb h THR 479 CO 0.44 0.04 0.36 -0.75 0.37 0.00 0.00 175.52 175.98 1xtb s LYS 480 N -6.11 0.74 -1.12 6.66 2.20 -1.26 -0.66 119.74 120.19 1xtb s LYS 480 Ca -0.13 0.42 -0.19 0.00 -0.36 0.00 0.00 55.97 55.71 1xtb s LYS 480 Cb 0.18 0.35 0.10 0.00 -1.51 0.00 0.00 37.83 36.95 1xtb s LYS 480 CO 0.74 -0.18 1.47 -1.17 -0.36 0.00 0.00 175.35 175.84 1xtb s LEU 481 N -0.59 4.22 0.51 5.43 2.96 -1.26 -4.73 118.68 125.21 1xtb s LEU 481 Ca -0.03 -2.16 0.08 0.00 -0.22 0.00 0.00 54.13 51.80 1xtb s LEU 481 Cb -0.02 -2.51 0.04 0.00 0.50 0.00 0.00 46.19 44.20 1xtb s LEU 481 CO 0.02 -1.17 0.58 0.42 -1.32 0.00 0.00 176.35 174.88 1xtb s THR 482 N 3.64 2.30 0.24 3.68 -4.23 -1.26 -4.91 115.64 115.08 1xtb s THR 482 Ca 0.45 -1.18 -0.06 0.00 -1.18 0.00 0.00 61.69 59.72 1xtb s THR 482 Cb -0.00 -2.47 0.22 0.00 1.34 0.00 0.00 72.50 71.59 1xtb s THR 482 CO -0.03 0.00 1.88 -0.65 -0.54 0.00 0.00 174.62 175.28 1xtb h PRO 483 N 0.56 1.27 0.24 3.99 0.11 -1.92 -0.39 132.00 135.87 1xtb h PRO 483 Ca -0.36 -0.13 -0.01 0.00 0.11 0.00 0.00 66.00 65.61 1xtb h PRO 483 Cb 1.29 -0.26 0.00 0.00 0.11 0.00 0.00 31.00 32.14 1xtb h PRO 483 CO 0.48 0.91 -0.12 0.35 -0.21 0.00 0.00 178.00 179.41 1xtb h PHE 484 N 1.29 -0.30 -0.66 0.65 3.57 -1.87 -1.40 116.94 118.22 1xtb h PHE 484 Ca 0.33 -0.01 -0.00 0.00 3.53 0.00 0.00 57.97 61.82 1xtb h PHE 484 Cb -0.02 0.10 -0.03 0.00 2.79 0.00 0.00 35.95 38.79 1xtb h PHE 484 CO 0.01 -0.03 0.41 0.82 -2.23 0.00 0.00 178.31 177.29 1xtb h ILE 485 N -0.56 1.18 -0.59 1.41 1.08 -1.82 -1.06 117.51 117.15 1xtb h ILE 485 Ca -0.03 -0.39 0.03 0.00 -0.39 0.00 0.00 64.86 64.08 1xtb h ILE 485 Cb 0.41 0.25 -0.04 0.00 -3.07 0.00 0.00 36.82 34.37 1xtb h ILE 485 CO 0.05 0.19 0.36 0.25 -0.69 0.00 0.00 178.15 178.31 1xtb h LEU 486 N 0.90 0.57 -1.07 1.44 5.85 -1.05 -0.29 115.31 121.66 1xtb h LEU 486 Ca 0.24 0.01 0.03 0.00 0.84 0.00 0.00 57.88 59.00 1xtb h LEU 486 Cb -0.05 -0.12 -0.05 0.00 0.37 0.00 0.00 40.66 40.81 1xtb h LEU 486 CO -0.05 0.40 0.63 1.23 -0.34 0.00 0.00 178.44 180.31 1xtb h GLY 487 N 0.70 1.38 1.31 3.75 0.00 -0.50 -1.48 103.07 108.24 1xtb h GLY 487 Ca 0.24 -0.48 -0.13 0.00 0.00 0.00 0.00 47.33 46.97 1xtb h GLY 487 CO -0.11 0.41 -0.28 0.00 0.00 0.00 0.00 176.54 176.57 1xtb h ALA 488 N 1.44 0.81 -0.39 3.60 0.00 -0.23 -2.50 119.26 121.99 1xtb h ALA 488 Ca 0.38 -0.40 -0.10 0.00 0.00 0.00 0.00 54.91 54.79 1xtb h ALA 488 Cb -0.00 -0.14 -0.01 0.00 0.00 0.00 0.00 17.79 17.64 1xtb h ALA 488 CO -0.11 0.64 -0.15 -0.07 0.00 0.00 0.00 179.25 179.56 1xtb h LEU 489 N 0.67 0.82 -0.03 0.00 3.38 -0.45 -1.36 115.31 118.33 1xtb h LEU 489 Ca 0.08 -0.39 -0.00 0.00 0.09 0.00 0.00 57.88 57.66 1xtb h LEU 489 Cb 0.81 -0.22 -0.00 0.00 0.09 0.00 0.00 40.66 41.33 1xtb h LEU 489 CO 0.07 1.02 0.01 0.40 0.09 0.00 0.00 178.44 180.03 1xtb h ILE 490 N 0.61 1.19 -0.78 1.22 2.04 -1.29 -2.67 117.51 117.83 1xtb h ILE 490 Ca 0.09 -0.57 0.04 0.00 1.00 0.00 0.00 64.86 65.43 1xtb h ILE 490 Cb 0.69 1.53 -0.05 0.00 -0.74 0.00 0.00 36.82 38.25 1xtb h ILE 490 CO 0.05 0.15 0.52 0.00 0.00 0.00 0.00 178.15 178.87 1xtb h ALA 491 N 0.78 1.55 -0.41 1.87 0.00 -1.45 -0.68 119.26 120.93 1xtb h ALA 491 Ca 0.01 -0.03 0.05 0.00 0.00 0.00 0.00 54.91 54.93 1xtb h ALA 491 Cb 0.24 -0.26 -0.04 0.00 0.00 0.00 0.00 17.79 17.73 1xtb h ALA 491 CO 0.00 0.36 0.15 1.98 0.00 0.00 0.00 179.25 181.74 1xtb h MET 492 N 0.94 0.32 -0.02 0.00 1.85 -0.97 -1.04 114.93 115.99 1xtb h MET 492 Ca 0.32 -0.02 -0.15 0.00 -0.61 0.00 0.00 59.70 59.24 1xtb h MET 492 Cb 0.09 -0.07 -0.02 0.00 0.43 0.00 0.00 31.60 32.03 1xtb h MET 492 CO -0.10 0.21 -0.67 1.88 -0.40 0.00 0.00 176.91 177.83 1xtb h TYR 493 N 0.32 0.13 -0.62 1.39 -1.99 -1.08 -1.82 116.97 113.30 1xtb h TYR 493 Ca 0.19 -0.06 0.04 0.00 2.00 0.00 0.00 58.73 60.90 1xtb h TYR 493 Cb 0.16 -0.02 -0.05 0.00 2.00 0.00 0.00 36.73 38.82 1xtb h TYR 493 CO -0.14 0.74 0.36 0.93 -0.00 0.00 0.00 178.16 180.05 1xtb h GLU 494 N 0.07 0.68 0.00 4.88 5.08 -0.29 -0.63 114.58 124.37 1xtb h GLU 494 Ca -0.01 -0.04 -0.15 0.00 -1.00 0.00 0.00 59.36 58.16 1xtb h GLU 494 Cb 1.19 -0.15 -0.02 0.00 0.50 0.00 0.00 28.75 30.27 1xtb h GLU 494 CO 0.09 0.45 -0.70 0.45 -1.00 0.00 0.00 179.01 178.31 1xtb h HIS 495 N 0.70 0.00 -0.37 4.33 3.86 -1.08 -1.62 115.15 120.97 1xtb h HIS 495 Ca 0.26 0.00 0.01 0.00 -1.16 0.00 0.00 60.37 59.48 1xtb h HIS 495 Cb 0.09 0.00 -0.02 0.00 1.06 0.00 0.00 27.41 28.54 1xtb h HIS 495 CO -0.07 0.70 0.23 -0.22 0.86 0.00 0.00 177.93 179.43 1xtb h LYS 496 N 0.00 0.46 -0.74 2.45 3.64 -0.51 0.55 116.57 122.41 1xtb h LYS 496 Ca -0.01 -0.03 -0.02 0.00 -1.27 0.00 0.00 60.65 59.33 1xtb h LYS 496 Cb 1.27 -0.10 -0.03 0.00 -0.41 0.00 0.00 32.23 32.95 1xtb h LYS 496 CO 0.09 0.30 0.40 0.82 -2.27 0.00 0.00 179.45 178.79 1xtb h ILE 497 N 0.47 1.23 -0.20 2.00 2.04 -0.98 -2.03 117.51 120.04 1xtb h ILE 497 Ca 0.14 -0.57 0.01 0.00 1.00 0.00 0.00 64.86 65.44 1xtb h ILE 497 Cb -0.02 0.26 -0.01 0.00 -0.74 0.00 0.00 36.82 36.30 1xtb h ILE 497 CO -0.05 0.25 0.11 0.15 0.00 0.00 0.00 178.15 178.61 1xtb h PHE 498 N 1.02 0.20 -0.60 1.37 3.57 -0.54 -1.69 116.94 120.27 1xtb h PHE 498 Ca 0.26 0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.77 1xtb h PHE 498 Cb 0.04 -0.06 -0.03 0.00 2.79 0.00 0.00 35.95 38.69 1xtb h PHE 498 CO -0.00 0.12 0.40 0.28 -2.23 0.00 0.00 178.31 176.88 1xtb h VAL 499 N 0.23 1.15 -0.46 1.41 2.07 -0.64 -1.75 116.25 118.26 1xtb h VAL 499 Ca 0.08 -0.28 -0.07 0.00 0.82 0.00 0.00 66.70 67.24 1xtb h VAL 499 Cb -0.00 0.27 -0.02 0.00 -1.52 0.00 0.00 31.29 30.02 1xtb h VAL 499 CO -0.04 0.15 -0.01 1.56 0.02 0.00 0.00 177.57 179.25 1xtb h GLN 500 N 0.81 0.75 -0.77 1.57 4.20 -1.21 -1.57 115.11 118.89 1xtb h GLN 500 Ca 0.22 -0.20 -0.04 0.00 0.06 0.00 0.00 58.65 58.69 1xtb h GLN 500 Cb -0.09 -0.09 -0.03 0.00 0.30 0.00 0.00 27.48 27.56 1xtb h GLN 500 CO -0.05 0.77 0.33 0.78 -0.67 0.00 0.00 178.83 179.99 1xtb h GLY 501 N 0.96 1.23 0.88 3.46 0.00 -0.86 -1.31 103.07 107.43 1xtb h GLY 501 Ca 0.14 -0.66 -0.04 0.00 0.00 0.00 0.00 47.33 46.78 1xtb h GLY 501 CO 0.02 0.62 0.03 -2.08 0.00 0.00 0.00 176.54 175.13 1xtb h VAL 502 N 1.11 1.24 -0.71 4.60 2.07 -0.96 0.12 116.25 123.73 1xtb h VAL 502 Ca 0.26 -0.83 0.02 0.00 0.82 0.00 0.00 66.70 66.97 1xtb h VAL 502 Cb 0.19 1.23 -0.04 0.00 -1.52 0.00 0.00 31.29 31.15 1xtb h VAL 502 CO -0.02 0.27 0.47 0.58 0.02 0.00 0.00 177.57 178.88 1xtb h VAL 503 N 0.29 1.13 -0.00 2.57 2.07 -1.05 -0.78 116.25 120.48 1xtb h VAL 503 Ca 0.08 -0.31 0.00 0.00 0.82 0.00 0.00 66.70 67.30 1xtb h VAL 503 Cb 0.36 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 30.30 1xtb h VAL 503 CO 0.01 0.16 -0.21 0.79 0.02 0.00 0.00 177.57 178.34 1xtb n TRP 504 N -4.45 0.00 -3.43 1.57 8.01 -0.52 -4.62 117.44 114.01 1xtb n TRP 504 Ca 0.08 0.00 -0.24 0.00 -1.31 0.00 0.00 57.50 56.04 1xtb n TRP 504 Cb 0.09 -0.25 0.06 0.00 -2.01 0.00 0.00 31.31 29.20 1xtb n TRP 504 CO 0.00 0.00 0.00 -3.47 -1.01 0.00 0.00 177.69 173.21 1xtb n ASP 505 N -1.17 -6.22 -4.77 -0.99 2.03 -0.07 -4.80 116.55 100.56 1xtb n ASP 505 Ca 0.10 -0.47 -0.23 0.00 0.52 0.00 0.00 54.79 54.71 1xtb n ASP 505 Cb 0.31 -4.93 -0.06 0.00 -0.72 0.00 0.00 41.12 35.72 1xtb n ASP 505 CO 0.00 0.00 0.00 0.27 -1.92 0.00 0.00 177.20 175.55 1xtb s ILE 506 N -3.27 2.67 -0.60 5.18 -4.36 -0.59 -0.88 121.20 119.34 1xtb s ILE 506 Ca 0.50 -1.60 -0.18 0.00 -0.26 0.00 0.00 60.65 59.11 1xtb s ILE 506 Cb -0.22 -3.00 0.12 0.00 1.25 0.00 0.00 42.46 40.61 1xtb s ILE 506 CO 0.62 -0.07 0.67 0.21 0.24 0.00 0.00 174.94 176.61 1xtb s ASN 507 N -3.94 6.22 0.00 4.36 2.47 -1.26 -4.57 114.94 118.22 1xtb s ASN 507 Ca 0.42 -1.60 0.15 0.00 0.42 0.00 0.00 52.86 52.25 1xtb s ASN 507 Cb -0.00 -2.28 0.89 0.00 -1.45 0.00 0.00 41.25 38.42 1xtb s ASN 507 CO 0.24 -1.03 1.36 -1.20 -3.72 0.00 0.00 177.10 172.75 1xtb n SER 508 N 5.95 0.00 -0.13 -4.21 7.64 -1.26 -3.64 113.62 117.97 1xtb n SER 508 Ca -0.09 -0.37 0.01 0.00 1.01 0.00 0.00 58.87 59.43 1xtb n SER 508 Cb 0.42 -0.06 0.03 0.00 -1.01 0.00 0.00 64.21 63.59 1xtb n SER 508 CO 0.00 0.00 0.00 0.49 -3.01 0.00 0.00 175.04 172.52 1xtb n PHE 509 N -1.06 0.08 -4.10 1.43 3.01 -1.26 -4.47 117.46 111.09 1xtb n PHE 509 Ca 0.11 -0.41 -0.24 0.00 1.01 0.00 0.00 57.45 57.91 1xtb n PHE 509 Cb 0.07 -0.04 -0.02 0.00 -0.01 0.00 0.00 39.48 39.48 1xtb n PHE 509 CO 0.00 0.00 0.00 -0.40 1.01 0.00 0.00 176.76 177.37 1xtb n ASP 510 N -0.20 2.75 -2.72 4.37 5.68 -1.24 -4.97 116.55 120.22 1xtb n ASP 510 Ca 0.02 -2.74 -0.08 0.00 -0.50 0.00 0.00 54.79 51.50 1xtb n ASP 510 Cb 0.25 0.08 0.09 0.00 -1.14 0.00 0.00 41.12 40.40 1xtb n ASP 510 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1xtb n GLN 511 N -1.45 0.88 0.06 0.11 0.00 -1.26 -4.81 117.38 110.90 1xtb n GLN 511 Ca -0.07 -1.73 0.09 0.00 0.00 0.00 0.00 57.00 55.29 1xtb n GLN 511 Cb 0.55 -0.88 0.37 0.00 0.00 0.00 0.00 30.24 30.28 1xtb n GLN 511 CO 0.00 0.00 0.00 0.91 0.00 0.00 0.00 177.06 177.97 1xtb n TRP 512 N 0.38 0.34 0.84 2.61 7.02 -1.26 -3.14 117.44 124.24 1xtb n TRP 512 Ca 0.04 0.14 0.07 0.00 -1.02 0.00 0.00 57.50 56.73 1xtb n TRP 512 Cb 0.71 -0.72 0.41 0.00 -2.42 0.00 0.00 31.31 29.29 1xtb n TRP 512 CO 0.00 0.00 0.00 0.41 -2.02 0.00 0.00 177.69 176.08 1xtb n GLY 513 N -0.14 -0.58 0.04 6.99 0.00 -1.26 -2.83 105.19 107.40 1xtb n GLY 513 Ca 0.03 -0.08 0.11 0.00 0.00 0.00 0.00 46.02 46.07 1xtb n GLY 513 CO 0.00 0.00 0.00 3.33 0.00 0.00 0.00 173.32 176.65 1xtb n VAL 514 N -1.11 0.18 0.07 1.61 0.24 -1.19 -4.60 118.33 113.53 1xtb n VAL 514 Ca 0.10 -0.43 -0.12 0.00 -2.04 0.00 0.00 64.34 61.84 1xtb n VAL 514 Cb 0.08 0.03 -0.07 0.00 -1.47 0.00 0.00 33.84 32.41 1xtb n VAL 514 CO 0.00 0.00 0.00 -0.33 -2.14 0.00 0.00 176.83 174.36 1xtb h GLU 515 N 0.00 -0.13 -0.36 7.34 5.08 -1.78 -3.02 114.58 121.71 1xtb h GLU 515 Ca 0.00 0.01 0.08 0.00 -1.00 0.00 0.00 59.36 58.44 1xtb h GLU 515 Cb 0.92 0.03 -0.08 0.00 0.50 0.00 0.00 28.75 30.12 1xtb h GLU 515 CO 0.00 -0.08 -0.15 1.25 -1.00 0.00 0.00 179.01 179.03 1xtb h LEU 516 N -0.13 -0.52 -0.75 1.33 5.85 -1.81 -0.86 115.31 118.43 1xtb h LEU 516 Ca 0.00 0.13 0.06 0.00 0.84 0.00 0.00 57.88 58.91 1xtb h LEU 516 Cb 0.13 0.29 -0.06 0.00 0.37 0.00 0.00 40.66 41.39 1xtb h LEU 516 CO -0.02 -0.19 0.44 1.23 -0.34 0.00 0.00 178.44 179.57 1xtb h GLY 517 N -0.08 1.12 1.03 3.75 0.00 -1.85 -1.51 103.07 105.52 1xtb h GLY 517 Ca 0.18 -0.31 -0.03 0.00 0.00 0.00 0.00 47.33 47.17 1xtb h GLY 517 CO -0.41 0.20 0.36 0.50 0.00 0.00 0.00 176.54 177.19 1xtb h LYS 518 N 0.80 1.12 0.24 4.80 1.57 -1.21 -1.90 116.57 121.99 1xtb h LYS 518 Ca 0.33 -0.17 -0.01 0.00 -1.87 0.00 0.00 60.65 58.93 1xtb h LYS 518 Cb 0.19 -0.20 0.00 0.00 0.08 0.00 0.00 32.23 32.30 1xtb h LYS 518 CO -0.18 0.88 -0.12 1.96 -0.57 0.00 0.00 179.45 181.42 1xtb h GLN 519 N 1.10 -0.32 0.00 3.15 4.20 -0.56 -2.45 115.11 120.23 1xtb h GLN 519 Ca 0.27 0.02 -0.02 0.00 0.06 0.00 0.00 58.65 58.97 1xtb h GLN 519 Cb 0.13 0.07 -0.00 0.00 0.30 0.00 0.00 27.48 27.98 1xtb h GLN 519 CO -0.03 -0.07 -0.12 -0.07 -0.67 0.00 0.00 178.83 177.87 1xtb h LEU 520 N -0.52 0.00 -0.29 1.46 3.38 -1.26 -2.35 115.31 115.73 1xtb h LEU 520 Ca -0.03 0.00 -0.15 0.00 0.09 0.00 0.00 57.88 57.78 1xtb h LEU 520 Cb 0.39 0.00 -0.00 0.00 0.09 0.00 0.00 40.66 41.14 1xtb h LEU 520 CO 0.06 0.12 -0.42 0.00 0.09 0.00 0.00 178.44 178.28 1xtb h ALA 521 N 1.88 0.44 -0.20 1.53 0.00 -1.24 -2.66 119.26 119.00 1xtb h ALA 521 Ca -0.00 -0.46 -0.04 0.00 0.00 0.00 0.00 54.91 54.41 1xtb h ALA 521 Cb 0.22 -0.08 -0.01 0.00 0.00 0.00 0.00 17.79 17.92 1xtb h ALA 521 CO 0.02 0.56 -0.04 0.87 0.00 0.00 0.00 179.25 180.66 1xtb h LYS 522 N 0.55 0.30 0.00 0.00 1.79 -0.94 -1.84 116.57 116.44 1xtb h LYS 522 Ca 0.03 -0.05 -0.05 0.00 -2.18 0.00 0.00 60.65 58.39 1xtb h LYS 522 Cb 1.02 -0.05 -0.01 0.00 -1.58 0.00 0.00 32.23 31.61 1xtb h LYS 522 CO 0.10 0.36 -0.25 0.87 -1.08 0.00 0.00 179.45 179.45 1xtb h LYS 523 N 0.29 0.00 0.15 3.15 1.57 -1.38 -3.33 116.57 117.02 1xtb h LYS 523 Ca 0.07 0.00 -0.33 0.00 -1.87 0.00 0.00 60.65 58.51 1xtb h LYS 523 Cb 0.27 0.00 0.00 0.00 0.08 0.00 0.00 32.23 32.58 1xtb h LYS 523 CO 0.01 0.25 -1.68 0.82 -0.57 0.00 0.00 179.45 178.28 1xtb h ILE 524 N 0.00 1.00 -0.78 1.86 2.04 -1.07 -3.38 117.51 117.19 1xtb h ILE 524 Ca -0.00 -2.62 0.13 0.00 1.00 0.00 0.00 64.86 63.37 1xtb h ILE 524 Cb 1.13 2.74 -0.14 0.00 -0.74 0.00 0.00 36.82 39.81 1xtb h ILE 524 CO 0.03 0.83 -0.32 -0.33 0.00 0.00 0.00 178.15 178.36 1xtb h GLU 525 N 0.09 -0.07 0.00 2.37 5.08 -1.46 0.20 114.58 120.79 1xtb h GLU 525 Ca -0.31 0.00 -0.04 0.00 -1.00 0.00 0.00 59.36 58.02 1xtb h GLU 525 Cb 2.06 0.02 -0.01 0.00 0.50 0.00 0.00 28.75 31.32 1xtb h GLU 525 CO 0.17 -0.05 -0.20 -1.00 -1.00 0.00 0.00 179.01 176.93 1xtb h PRO 526 N -0.07 0.00 0.00 2.33 0.13 -1.76 -2.69 132.00 129.94 1xtb h PRO 526 Ca 0.31 0.00 -0.05 0.00 -0.87 0.00 0.00 66.00 65.39 1xtb h PRO 526 Cb 0.58 0.00 -0.01 0.00 0.13 0.00 0.00 31.00 31.70 1xtb h PRO 526 CO -0.82 0.20 -0.22 0.93 -0.23 0.00 0.00 178.00 177.86 1xtb h GLU 527 N 0.00 0.00 0.00 0.86 5.08 -0.80 -3.08 114.58 116.64 1xtb h GLU 527 Ca -0.00 0.00 -0.07 0.00 -1.00 0.00 0.00 59.36 58.29 1xtb h GLU 527 Cb 0.44 0.00 -0.01 0.00 0.50 0.00 0.00 28.75 29.68 1xtb h GLU 527 CO 0.03 0.22 -0.31 -0.07 -1.00 0.00 0.00 179.01 177.88 1xtb h LEU 528 N 0.00 0.00 -9.95 1.33 3.38 -1.05 -3.44 115.31 105.58 1xtb h LEU 528 Ca -0.00 0.00 -0.53 0.00 0.09 0.00 0.00 57.88 57.44 1xtb h LEU 528 Cb 0.88 0.00 0.09 0.00 0.09 0.00 0.00 40.66 41.73 1xtb h LEU 528 CO 0.03 0.31 0.67 -1.81 0.09 0.00 0.00 178.44 177.73 1xtb s ASP 529 N -6.61 6.28 0.00 -0.43 -0.00 -1.17 -4.81 116.67 109.94 1xtb s ASP 529 Ca -0.02 2.81 0.00 0.00 -0.00 0.00 0.00 52.55 55.34 1xtb s ASP 529 Cb 0.13 -2.65 0.00 0.00 -0.00 0.00 0.00 42.92 40.40 1xtb s ASP 529 CO 0.68 -0.89 0.00 0.61 -0.00 0.00 0.00 175.17 175.57 1xtb n GLY 530 N 0.62 -1.40 0.69 0.21 0.00 -1.26 -4.71 105.19 99.34 1xtb n GLY 530 Ca 0.03 -1.57 0.09 0.00 0.00 0.00 0.00 46.02 44.56 1xtb n GLY 530 CO 0.00 0.00 0.00 -1.14 0.00 0.00 0.00 173.32 172.18 1xtb n SER 531 N -1.71 2.45 -4.75 1.61 3.41 -1.26 -4.97 113.62 108.41 1xtb n SER 531 Ca 0.00 -1.72 -0.41 0.00 -0.26 0.00 0.00 58.87 56.48 1xtb n SER 531 Cb 0.00 -0.01 -0.03 0.00 -0.26 0.00 0.00 64.21 63.91 1xtb n SER 531 CO 0.00 0.00 0.00 -0.94 -0.16 0.00 0.00 175.04 173.94 1xtb s SER 532 N -1.41 6.91 0.55 4.04 1.04 -1.26 -4.98 113.70 118.58 1xtb s SER 532 Ca 0.20 2.47 -0.21 0.00 0.48 0.00 0.00 55.95 58.90 1xtb s SER 532 Cb 0.14 -2.63 -0.05 0.00 0.10 0.00 0.00 66.02 63.59 1xtb s SER 532 CO 0.21 -0.47 1.27 -2.84 0.98 0.00 0.00 173.24 172.39 1xtb s PRO 533 N -0.86 3.19 -0.12 4.02 0.02 -1.26 -5.03 135.00 134.96 1xtb s PRO 533 Ca 0.52 2.01 -0.05 0.00 0.02 0.00 0.00 61.00 63.50 1xtb s PRO 533 Cb -0.37 -2.17 -0.04 0.00 0.02 0.00 0.00 34.50 31.94 1xtb s PRO 533 CO 0.43 -1.08 0.06 0.08 -0.33 0.00 0.00 177.00 176.16 1xtb s VAL 534 N -1.44 4.80 -0.00 3.83 1.01 -1.26 -4.97 120.40 122.36 1xtb s VAL 534 Ca 0.72 -0.05 0.00 0.00 0.00 0.00 0.00 61.98 62.65 1xtb s VAL 534 Cb -0.35 -3.08 0.01 0.00 0.00 0.00 0.00 36.38 32.96 1xtb s VAL 534 CO 0.40 0.58 0.63 0.35 0.00 0.00 0.00 175.10 177.06 1xtb n THR 535 N 2.40 0.17 0.97 3.92 -2.24 -1.26 -4.77 114.28 113.46 1xtb n THR 535 Ca -0.19 -0.17 0.14 0.00 -2.27 0.00 0.00 64.05 61.56 1xtb n THR 535 Cb 0.54 0.86 0.58 0.00 -2.10 0.00 0.00 70.33 70.21 1xtb n THR 535 CO 0.00 0.00 0.00 -1.54 -0.57 0.00 0.00 175.07 172.96 1xtb n SER 536 N -0.09 0.10 -1.90 3.42 3.41 -1.26 -4.90 113.62 112.39 1xtb n SER 536 Ca 0.00 0.47 0.00 0.00 -0.26 0.00 0.00 58.87 59.08 1xtb n SER 536 Cb 0.49 -0.49 0.00 0.00 -0.26 0.00 0.00 64.21 63.95 1xtb n SER 536 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 175.04 176.29 1xtb n HIS 537 N -1.57 -1.07 -1.03 7.33 8.25 -1.26 -5.11 115.22 120.76 1xtb n HIS 537 Ca 0.07 0.00 -0.31 0.00 -0.26 0.00 0.00 57.72 57.22 1xtb n HIS 537 Cb 0.35 0.00 0.13 0.00 1.12 0.00 0.00 29.99 31.58 1xtb n HIS 537 CO 0.00 0.00 0.00 0.16 0.64 0.00 0.00 176.34 177.14 1xtb s ASP 538 N -0.94 3.77 0.52 0.41 1.47 -1.26 -4.71 116.67 115.94 1xtb s ASP 538 Ca 0.00 1.93 0.22 0.00 1.18 0.00 0.00 52.55 55.88 1xtb s ASP 538 Cb 0.00 -2.51 1.34 0.00 -0.34 0.00 0.00 42.92 41.41 1xtb s ASP 538 CO 0.00 -2.52 2.05 0.77 0.68 0.00 0.00 175.17 176.15 1xtb h SER 539 N -1.47 0.01 0.24 2.11 4.64 -1.98 -1.02 113.55 116.08 1xtb h SER 539 Ca -0.44 0.00 -0.01 0.00 -0.47 0.00 0.00 61.79 60.87 1xtb h SER 539 Cb 1.25 -0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.34 1xtb h SER 539 CO 0.48 0.01 -0.12 -1.28 -0.87 0.00 0.00 176.83 175.05 1xtb h SER 540 N 0.01 -0.27 -0.89 4.97 0.87 -1.98 0.77 113.55 117.03 1xtb h SER 540 Ca 0.16 -0.25 0.02 0.00 -1.23 0.00 0.00 61.79 60.49 1xtb h SER 540 Cb 0.64 0.07 -0.05 0.00 -0.44 0.00 0.00 62.40 62.62 1xtb h SER 540 CO -0.00 0.18 0.59 0.74 -0.53 0.00 0.00 176.83 177.80 1xtb h THR 541 N -0.80 1.21 -0.35 2.23 2.02 -1.86 -0.20 112.91 115.15 1xtb h THR 541 Ca -0.03 -0.40 -0.00 0.00 0.77 0.00 0.00 66.41 66.74 1xtb h THR 541 Cb 0.51 -0.08 -0.02 0.00 -1.74 0.00 0.00 68.15 66.82 1xtb h THR 541 CO 0.05 0.22 0.22 0.78 0.37 0.00 0.00 175.52 177.16 1xtb h ASN 542 N 1.18 0.42 -0.47 4.18 -0.26 -1.19 -1.75 115.58 117.69 1xtb h ASN 542 Ca 0.33 -0.04 -0.06 0.00 -0.56 0.00 0.00 56.30 55.97 1xtb h ASN 542 Cb -0.10 -0.10 -0.02 0.00 -1.06 0.00 0.00 38.32 37.03 1xtb h ASN 542 CO -0.08 0.33 0.07 1.23 -1.06 0.00 0.00 177.43 177.92 1xtb h GLY 543 N 0.46 0.91 0.75 2.83 0.00 -0.11 -1.72 103.07 106.20 1xtb h GLY 543 Ca 0.13 -0.56 -0.05 0.00 0.00 0.00 0.00 47.33 46.84 1xtb h GLY 543 CO -0.03 0.53 -0.11 1.41 0.00 0.00 0.00 176.54 178.34 1xtb h LEU 544 N 0.80 0.36 -0.47 3.11 3.38 -0.90 -1.41 115.31 120.18 1xtb h LEU 544 Ca 0.17 -0.45 0.03 0.00 0.09 0.00 0.00 57.88 57.72 1xtb h LEU 544 Cb 0.38 -0.10 -0.04 0.00 0.09 0.00 0.00 40.66 40.99 1xtb h LEU 544 CO 0.01 0.74 0.25 0.40 0.09 0.00 0.00 178.44 179.93 1xtb h ILE 545 N -0.01 0.99 -0.18 1.22 2.04 -1.23 -0.45 117.51 119.89 1xtb h ILE 545 Ca 0.03 -0.17 -0.09 0.00 1.00 0.00 0.00 64.86 65.63 1xtb h ILE 545 Cb 0.62 0.45 -0.01 0.00 -0.74 0.00 0.00 36.82 37.14 1xtb h ILE 545 CO 0.03 0.09 -0.26 0.78 0.00 0.00 0.00 178.15 178.79 1xtb h ASN 546 N 0.49 0.34 -0.39 1.72 2.35 -1.28 -0.42 115.58 118.40 1xtb h ASN 546 Ca 0.20 -0.11 -0.03 0.00 -0.55 0.00 0.00 56.30 55.81 1xtb h ASN 546 Cb 0.08 -0.09 -0.02 0.00 0.05 0.00 0.00 38.32 38.34 1xtb h ASN 546 CO -0.13 0.61 0.13 0.15 -1.65 0.00 0.00 177.43 176.55 1xtb h PHE 547 N 0.31 0.61 -0.42 1.19 3.57 -0.58 -1.10 116.94 120.51 1xtb h PHE 547 Ca 0.05 -0.06 0.00 0.00 3.53 0.00 0.00 57.97 61.49 1xtb h PHE 547 Cb 0.63 -0.18 -0.02 0.00 2.79 0.00 0.00 35.95 39.17 1xtb h PHE 547 CO 0.01 0.57 0.27 0.82 -2.23 0.00 0.00 178.31 177.75 1xtb h ILE 548 N 0.48 1.12 -0.48 1.41 2.04 -0.60 -0.18 117.51 121.29 1xtb h ILE 548 Ca 0.13 -0.23 -0.05 0.00 1.00 0.00 0.00 64.86 65.71 1xtb h ILE 548 Cb 0.23 0.51 -0.02 0.00 -0.74 0.00 0.00 36.82 36.80 1xtb h ILE 548 CO -0.01 0.11 0.08 0.11 0.00 0.00 0.00 178.15 178.45 1xtb h LYS 549 N 0.57 0.75 -0.26 2.37 1.57 -0.90 0.10 116.57 120.77 1xtb h LYS 549 Ca 0.15 -0.16 -0.12 0.00 -1.87 0.00 0.00 60.65 58.65 1xtb h LYS 549 Cb -0.05 -0.11 -0.00 0.00 0.08 0.00 0.00 32.23 32.15 1xtb h LYS 549 CO -0.03 0.70 -0.31 0.37 -0.57 0.00 0.00 179.45 179.61 1xtb h GLN 550 N 0.72 0.68 -0.00 3.15 4.15 -0.80 -3.22 115.11 119.77 1xtb h GLN 550 Ca 0.16 -0.38 0.00 0.00 0.77 0.00 0.00 58.65 59.20 1xtb h GLN 550 Cb 0.32 0.02 0.00 0.00 0.21 0.00 0.00 27.48 28.03 1xtb h GLN 550 CO 0.00 0.99 -0.17 1.04 -1.93 0.00 0.00 178.83 178.77 1xtb n GLN 551 N -4.26 0.48 -0.31 1.69 1.13 -0.11 -4.20 117.38 111.79 1xtb n GLN 551 Ca -0.04 -0.18 0.13 0.00 -1.94 0.00 0.00 57.00 54.97 1xtb n GLN 551 Cb 0.49 -1.50 0.37 0.00 0.11 0.00 0.00 30.24 29.71 1xtb n GLN 551 CO 0.00 0.00 0.00 -0.09 -1.44 0.00 0.00 177.06 175.53 1xtb h ARG 552 N 0.43 0.68 0.00 -1.09 2.43 -0.99 -2.63 114.38 113.22 1xtb h ARG 552 Ca 0.00 -0.04 -0.01 0.00 -0.81 0.00 0.00 59.98 59.12 1xtb h ARG 552 Cb 0.41 -0.15 -0.01 0.00 -0.42 0.00 0.00 29.97 29.80 1xtb h ARG 552 CO 0.00 0.45 -0.42 0.39 -1.51 0.00 0.00 179.97 178.88 1xtb n GLU 553 N -4.63 1.46 -2.64 0.20 1.02 -1.26 -5.03 120.64 109.76 1xtb n GLU 553 Ca 0.20 -3.10 -0.41 0.00 -0.02 0.00 0.00 57.16 53.83 1xtb n GLU 553 Cb 0.55 -1.53 -0.04 0.00 -0.02 0.00 0.00 31.44 30.40 1xtb n GLU 553 CO 0.00 0.00 0.00 0.00 1.18 0.00 0.00 177.13 178.31 1xtb s ALA 554 N -3.02 3.30 -0.27 0.62 0.00 -0.99 -5.01 121.76 116.38 1xtb s ALA 554 Ca 0.36 0.68 -0.15 0.00 0.00 0.00 0.00 51.96 52.85 1xtb s ALA 554 Cb 0.35 -3.31 -0.04 0.00 0.00 0.00 0.00 23.12 20.12 1xtb s ALA 554 CO -0.05 -0.11 0.37 -1.59 0.00 0.00 0.00 175.76 174.38 1xtb s LYS 555 N -0.13 4.00 0.00 0.00 0.00 -1.26 -5.09 119.74 117.26 1xtb s LYS 555 Ca 0.48 0.02 0.30 0.00 0.00 0.00 0.00 55.97 56.77 1xtb s LYS 555 Cb -0.26 -3.66 1.45 0.00 0.00 0.00 0.00 37.83 35.36 1xtb s LYS 555 CO 0.32 -0.28 1.97 -0.89 0.00 0.00 0.00 175.35 176.47