#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1y23 n ASN 6 N 0.00 5.12 -4.48 4.31 3.02 -1.26 -4.96 115.26 117.01 1y23 n ASN 6 Ca 0.00 -3.76 -0.43 0.00 -0.03 0.00 0.00 54.58 50.36 1y23 n ASN 6 Cb 0.00 -0.72 -0.08 0.00 -0.61 0.00 0.00 39.78 38.37 1y23 n ASN 6 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 1y23 h ILE 8 N 5.80 0.86 -0.44 0.00 2.10 -2.00 -1.73 117.51 122.10 1y23 h ILE 8 Ca -0.26 -0.18 -0.12 0.00 1.08 0.00 0.00 64.86 65.38 1y23 h ILE 8 Cb 1.10 0.30 -0.01 0.00 -1.09 0.00 0.00 36.82 37.12 1y23 h ILE 8 CO 0.86 0.09 -0.20 -0.26 -1.08 0.00 0.00 178.15 177.57 1y23 h PHE 9 N 0.52 1.05 -0.26 2.19 0.04 -1.99 -2.03 116.94 116.46 1y23 h PHE 9 Ca 0.35 -0.25 -0.03 0.00 2.80 0.00 0.00 57.97 60.84 1y23 h PHE 9 Cb 0.66 -0.24 -0.01 0.00 2.20 0.00 0.00 35.95 38.56 1y23 h PHE 9 CO -0.00 1.05 0.02 0.00 -0.60 0.00 0.00 178.31 178.78 1y23 h LYS 11 N 0.38 0.48 -0.22 0.00 1.79 -1.03 0.23 116.57 118.19 1y23 h LYS 11 Ca 0.09 -0.17 -0.08 0.00 -2.18 0.00 0.00 60.65 58.31 1y23 h LYS 11 Cb 0.22 -0.03 -0.00 0.00 -1.58 0.00 0.00 32.23 30.83 1y23 h LYS 11 CO 0.00 0.68 -0.17 0.82 -1.08 0.00 0.00 179.45 179.70 1y23 h ILE 12 N 0.42 1.32 -0.77 1.86 2.04 -0.52 -1.27 117.51 120.59 1y23 h ILE 12 Ca 0.07 -1.30 -0.03 0.00 1.00 0.00 0.00 64.86 64.60 1y23 h ILE 12 Cb 0.63 1.68 -0.04 0.00 -0.74 0.00 0.00 36.82 38.36 1y23 h ILE 12 CO 0.05 0.40 0.38 0.40 0.00 0.00 0.00 178.15 179.37 1y23 h ILE 13 N 0.20 1.25 -0.24 -0.67 2.04 -0.72 -2.33 117.51 117.03 1y23 h ILE 13 Ca 0.04 -0.68 -0.07 0.00 1.00 0.00 0.00 64.86 65.15 1y23 h ILE 13 Cb 0.70 0.27 -0.01 0.00 -0.74 0.00 0.00 36.82 37.03 1y23 h ILE 13 CO 0.04 0.29 -0.16 0.00 0.00 0.00 0.00 178.15 178.33 1y23 h ALA 14 N 1.19 1.28 0.00 1.87 0.00 -0.46 -3.47 119.26 119.68 1y23 h ALA 14 Ca 0.27 -0.27 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1y23 h ALA 14 Cb 0.11 -0.12 0.00 0.00 0.00 0.00 0.00 17.79 17.78 1y23 h ALA 14 CO -0.03 0.48 0.00 0.41 0.00 0.00 0.00 179.25 180.10 1y23 n GLY 15 N -0.63 0.71 0.19 0.00 0.00 -0.64 -4.98 105.19 99.83 1y23 n GLY 15 Ca 0.00 0.00 0.02 0.00 0.00 0.00 0.00 46.02 46.04 1y23 n GLY 15 CO 0.00 0.00 0.00 -0.55 0.00 0.00 0.00 173.32 172.77 1y23 h ASP 16 N 0.00 0.02 -3.88 1.61 3.32 -1.52 -3.42 116.42 112.55 1y23 h ASP 16 Ca 0.00 -0.01 -0.59 0.00 0.02 0.00 0.00 57.03 56.45 1y23 h ASP 16 Cb 0.00 -0.01 -0.31 0.00 0.22 0.00 0.00 39.33 39.23 1y23 h ASP 16 CO 0.00 0.38 -0.85 -0.51 -1.72 0.00 0.00 179.24 176.54 1y23 s ILE 17 N -4.22 1.58 0.92 0.35 2.07 -1.18 -5.03 121.20 115.70 1y23 s ILE 17 Ca -0.03 -0.79 -0.11 0.00 -1.41 0.00 0.00 60.65 58.31 1y23 s ILE 17 Cb 0.14 -1.35 0.15 0.00 0.13 0.00 0.00 42.46 41.53 1y23 s ILE 17 CO 0.73 0.45 1.11 -2.16 -1.91 0.00 0.00 174.94 173.16 1y23 s PRO 18 N 0.03 0.99 -0.05 3.50 0.04 -1.26 -4.47 135.00 133.77 1y23 s PRO 18 Ca -0.05 1.27 -0.29 0.00 0.04 0.00 0.00 61.00 61.98 1y23 s PRO 18 Cb -0.12 -1.74 0.10 0.00 0.04 0.00 0.00 34.50 32.77 1y23 s PRO 18 CO 0.03 -2.56 0.82 -1.54 0.04 0.00 0.00 177.00 173.78 1y23 s SER 19 N -2.88 -0.49 -0.98 6.66 1.04 -1.26 -5.00 113.70 110.78 1y23 s SER 19 Ca 0.65 0.37 -0.17 0.00 0.48 0.00 0.00 55.95 57.28 1y23 s SER 19 Cb -0.21 0.44 0.15 0.00 0.10 0.00 0.00 66.02 66.49 1y23 s SER 19 CO 0.58 -0.57 1.16 0.00 0.98 0.00 0.00 173.24 175.39 1y23 s ALA 20 N -1.92 3.57 0.14 5.32 0.00 -1.26 -5.01 121.76 122.60 1y23 s ALA 20 Ca -0.03 -2.94 -0.31 0.00 0.00 0.00 0.00 51.96 48.67 1y23 s ALA 20 Cb -0.00 -4.02 -0.09 0.00 0.00 0.00 0.00 23.12 19.01 1y23 s ALA 20 CO 0.00 -2.88 1.47 0.15 0.00 0.00 0.00 175.76 174.51 1y23 s LYS 21 N 2.21 4.27 -0.07 0.00 1.02 -1.26 -1.28 119.74 124.63 1y23 s LYS 21 Ca 0.33 2.22 0.08 0.00 0.02 0.00 0.00 55.97 58.62 1y23 s LYS 21 Cb -0.05 -3.20 -0.11 0.00 -0.52 0.00 0.00 37.83 33.95 1y23 s LYS 21 CO -0.08 -0.51 0.05 1.33 -0.92 0.00 0.00 175.35 175.23 1y23 n VAL 22 N 3.87 0.50 -3.65 3.17 0.24 -0.47 -4.94 118.33 117.05 1y23 n VAL 22 Ca 0.12 -0.34 -0.15 0.00 -2.04 0.00 0.00 64.34 61.93 1y23 n VAL 22 Cb 0.40 -0.62 -0.08 0.00 -1.47 0.00 0.00 33.84 32.08 1y23 n VAL 22 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 1y23 s TYR 23 N -2.27 -0.51 -0.16 6.34 5.04 -1.09 -5.00 117.35 119.71 1y23 s TYR 23 Ca -0.04 1.03 -0.28 0.00 -2.44 0.00 0.00 57.07 55.33 1y23 s TYR 23 Cb 0.03 0.24 0.08 0.00 0.35 0.00 0.00 41.96 42.67 1y23 s TYR 23 CO 0.35 -0.42 0.78 -2.00 -1.34 0.00 0.00 175.55 172.92 1y23 s GLU 24 N -0.65 0.86 0.00 4.97 2.12 -1.26 -0.78 118.70 123.96 1y23 s GLU 24 Ca -0.07 0.50 0.00 0.00 0.36 0.00 0.00 54.97 55.76 1y23 s GLU 24 Cb -0.03 0.41 0.00 0.00 0.26 0.00 0.00 34.13 34.77 1y23 s GLU 24 CO 0.05 -0.21 0.00 -0.40 -0.54 0.00 0.00 175.26 174.16 1y23 n ASP 25 N 1.56 0.00 0.16 -1.70 3.85 -0.74 -5.00 116.55 114.68 1y23 n ASP 25 Ca -0.15 0.00 0.02 0.00 -0.71 0.00 0.00 54.79 53.94 1y23 n ASP 25 Cb 0.56 0.00 0.27 0.00 -1.35 0.00 0.00 41.12 40.60 1y23 n ASP 25 CO 0.00 0.00 0.00 -0.08 -1.01 0.00 0.00 177.20 176.11 1y23 h GLU 26 N 0.00 0.00 0.00 0.11 4.81 -2.02 -3.36 114.58 114.13 1y23 h GLU 26 Ca 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.23 1y23 h GLU 26 Cb 0.00 0.00 0.00 0.00 0.63 0.00 0.00 28.75 29.38 1y23 h GLU 26 CO 0.00 0.49 0.00 0.72 -0.73 0.00 0.00 179.01 179.49 1y23 n HIS 27 N -3.80 0.00 -4.30 0.92 8.25 -1.26 -4.84 115.22 110.19 1y23 n HIS 27 Ca -0.01 0.00 -0.18 0.00 -0.26 0.00 0.00 57.72 57.27 1y23 n HIS 27 Cb 0.53 0.00 -0.14 0.00 1.12 0.00 0.00 29.99 31.51 1y23 n HIS 27 CO 0.00 0.00 0.00 0.08 0.64 0.00 0.00 176.34 177.06 1y23 s VAL 28 N -0.80 0.80 -0.03 1.59 1.01 -1.26 0.97 120.40 122.69 1y23 s VAL 28 Ca 0.00 -0.70 0.01 0.00 0.00 0.00 0.00 61.98 61.29 1y23 s VAL 28 Cb 0.00 -0.73 0.02 0.00 0.00 0.00 0.00 36.38 35.68 1y23 s VAL 28 CO 0.00 0.04 -0.03 -0.22 0.00 0.00 0.00 175.10 174.89 1y23 s LEU 29 N -0.74 1.35 -0.01 3.92 2.96 -0.12 -1.78 118.68 124.25 1y23 s LEU 29 Ca 0.01 -0.09 0.05 0.00 -0.22 0.00 0.00 54.13 53.88 1y23 s LEU 29 Cb -0.06 -0.35 -0.01 0.00 0.50 0.00 0.00 46.19 46.27 1y23 s LEU 29 CO 0.00 -0.06 -0.17 0.00 -1.32 0.00 0.00 176.35 174.81 1y23 s ALA 30 N 0.83 1.38 0.01 5.97 0.00 0.04 -1.29 121.76 128.71 1y23 s ALA 30 Ca -0.10 -0.73 -0.19 0.00 0.00 0.00 0.00 51.96 50.94 1y23 s ALA 30 Cb -0.13 -0.34 0.04 0.00 0.00 0.00 0.00 23.12 22.68 1y23 s ALA 30 CO -0.00 0.33 0.42 -0.59 0.00 0.00 0.00 175.76 175.92 1y23 s PHE 31 N -0.42 -0.30 0.36 0.00 -0.12 -0.76 -1.37 117.98 115.36 1y23 s PHE 31 Ca 0.06 0.38 -0.28 0.00 -0.05 0.00 0.00 56.93 57.04 1y23 s PHE 31 Cb -0.06 0.21 -0.11 0.00 -0.63 0.00 0.00 43.02 42.43 1y23 s PHE 31 CO -0.00 -0.52 1.42 -0.51 -0.05 0.00 0.00 175.22 175.56 1y23 s LEU 32 N -1.65 4.36 -0.06 -1.99 1.43 -0.40 -1.19 118.68 119.18 1y23 s LEU 32 Ca -0.09 2.91 -0.28 0.00 -1.03 0.00 0.00 54.13 55.64 1y23 s LEU 32 Cb -0.02 -3.66 -0.03 0.00 0.03 0.00 0.00 46.19 42.51 1y23 s LEU 32 CO 0.02 -0.74 0.89 -0.62 0.23 0.00 0.00 176.35 176.13 1y23 s ASP 33 N -0.25 7.19 0.62 2.29 -1.08 -0.67 -4.64 116.67 120.13 1y23 s ASP 33 Ca 0.52 1.45 0.40 0.00 -0.52 0.00 0.00 52.55 54.40 1y23 s ASP 33 Cb -0.44 -2.51 2.05 0.00 -1.46 0.00 0.00 42.92 40.56 1y23 s ASP 33 CO 0.59 -0.27 2.22 0.16 0.52 0.00 0.00 175.17 178.39 1y23 h ILE 34 N 4.89 0.00 -0.05 4.11 3.07 -1.93 -1.80 117.51 125.81 1y23 h ILE 34 Ca -0.38 -0.17 -0.08 0.00 1.55 0.00 0.00 64.86 65.79 1y23 h ILE 34 Cb 1.19 1.15 -0.01 0.00 -0.27 0.00 0.00 36.82 38.88 1y23 h ILE 34 CO 0.78 0.00 -0.32 0.28 -1.05 0.00 0.00 178.15 177.84 1y23 h SER 35 N 0.00 0.09 -6.84 2.16 0.02 -1.96 -3.47 113.55 103.55 1y23 h SER 35 Ca 0.00 -0.03 -0.54 0.00 -0.84 0.00 0.00 61.79 60.38 1y23 h SER 35 Cb 0.17 -0.02 -0.01 0.00 0.14 0.00 0.00 62.40 62.68 1y23 h SER 35 CO 0.00 0.41 -1.06 0.00 -1.14 0.00 0.00 176.83 175.05 1y23 n GLN 36 N -4.13 -0.91 0.32 3.45 1.13 -0.68 -4.77 117.38 111.80 1y23 n GLN 36 Ca -0.02 0.42 0.20 0.00 -1.94 0.00 0.00 57.00 55.67 1y23 n GLN 36 Cb 0.38 -2.40 1.11 0.00 0.11 0.00 0.00 30.24 29.45 1y23 n GLN 36 CO 0.00 0.00 0.00 -0.39 -1.44 0.00 0.00 177.06 175.23 1y23 h VAL 37 N -1.43 0.16 -3.17 5.09 -1.51 -1.92 -3.41 116.25 110.06 1y23 h VAL 37 Ca -0.67 0.00 -0.08 0.00 -1.23 0.00 0.00 66.70 64.72 1y23 h VAL 37 Cb 1.40 0.98 -0.16 0.00 -2.13 0.00 0.00 31.29 31.38 1y23 h VAL 37 CO 0.44 0.00 -0.15 0.42 -1.23 0.00 0.00 177.57 177.05 1y23 s THR 38 N -4.30 0.07 -0.06 7.19 -4.23 -1.26 -0.38 115.64 112.68 1y23 s THR 38 Ca -0.05 -0.55 -0.30 0.00 -1.18 0.00 0.00 61.69 59.61 1y23 s THR 38 Cb 0.13 -0.98 -0.07 0.00 1.34 0.00 0.00 72.50 72.93 1y23 s THR 38 CO 0.45 -0.30 1.85 -0.75 -0.54 0.00 0.00 174.62 175.32 1y23 s LYS 39 N -2.69 3.99 0.00 3.99 2.20 -1.26 -1.77 119.74 124.20 1y23 s LYS 39 Ca -0.04 2.29 0.00 0.00 -0.36 0.00 0.00 55.97 57.86 1y23 s LYS 39 Cb -0.00 -4.11 0.00 0.00 -1.51 0.00 0.00 37.83 32.20 1y23 s LYS 39 CO -0.04 -1.10 0.00 0.41 -0.36 0.00 0.00 175.35 174.26 1y23 n GLY 40 N 4.56 0.65 3.70 5.54 0.00 -1.26 -4.74 105.19 113.64 1y23 n GLY 40 Ca 0.20 0.00 -0.55 0.00 0.00 0.00 0.00 46.02 45.67 1y23 n GLY 40 CO 0.00 0.00 0.00 1.57 0.00 0.00 0.00 173.32 174.89 1y23 n HIS 41 N -1.52 2.08 -4.47 1.61 -0.00 -0.73 -4.78 115.22 107.41 1y23 n HIS 41 Ca 0.00 0.43 -0.21 0.00 -0.00 0.00 0.00 57.72 57.94 1y23 n HIS 41 Cb 0.00 -2.50 -0.14 0.00 -0.00 0.00 0.00 29.99 27.35 1y23 n HIS 41 CO 0.00 0.00 0.00 0.99 -0.00 0.00 0.00 176.34 177.33 1y23 s THR 42 N 3.43 1.09 -0.16 3.57 2.01 -0.47 -1.66 115.64 123.45 1y23 s THR 42 Ca 0.96 -0.81 -0.05 0.00 0.31 0.00 0.00 61.69 62.10 1y23 s THR 42 Cb -0.98 -0.96 -0.03 0.00 0.01 0.00 0.00 72.50 70.54 1y23 s THR 42 CO 0.61 0.14 -0.00 -0.76 -0.69 0.00 0.00 174.62 173.92 1y23 s LEU 43 N -0.77 3.47 -0.23 4.42 1.43 -0.34 0.45 118.68 127.11 1y23 s LEU 43 Ca 0.03 -0.03 -0.00 0.00 -1.03 0.00 0.00 54.13 53.10 1y23 s LEU 43 Cb -0.07 -1.84 0.03 0.00 0.03 0.00 0.00 46.19 44.34 1y23 s LEU 43 CO 0.00 0.19 -0.11 -0.69 0.23 0.00 0.00 176.35 175.98 1y23 s VAL 44 N 0.23 2.56 0.14 -1.59 1.01 0.20 -1.83 120.40 121.12 1y23 s VAL 44 Ca -0.00 -1.06 0.06 0.00 0.00 0.00 0.00 61.98 60.98 1y23 s VAL 44 Cb -0.13 -2.26 -0.04 0.00 0.00 0.00 0.00 36.38 33.94 1y23 s VAL 44 CO 0.02 0.28 -0.13 0.27 0.00 0.00 0.00 175.10 175.54 1y23 s ILE 45 N 1.29 1.36 0.30 2.22 -4.36 -0.41 -1.16 121.20 120.44 1y23 s ILE 45 Ca 0.01 -1.89 -0.16 0.00 -0.26 0.00 0.00 60.65 58.35 1y23 s ILE 45 Cb -0.16 -1.70 -0.09 0.00 1.25 0.00 0.00 42.46 41.77 1y23 s ILE 45 CO -0.07 -0.53 0.74 -2.16 0.24 0.00 0.00 174.94 173.16 1y23 s PRO 46 N -3.10 4.05 0.29 0.37 0.04 -1.26 -0.94 135.00 134.44 1y23 s PRO 46 Ca 0.13 0.71 -0.02 0.00 0.04 0.00 0.00 61.00 61.87 1y23 s PRO 46 Cb -0.02 -2.52 0.43 0.00 0.04 0.00 0.00 34.50 32.43 1y23 s PRO 46 CO 0.03 0.20 1.90 0.87 0.04 0.00 0.00 177.00 180.04 1y23 h LYS 47 N 2.48 0.97 -6.89 4.56 1.79 0.29 -3.43 116.57 116.34 1y23 h LYS 47 Ca -0.48 -0.12 -0.50 0.00 -2.18 0.00 0.00 60.65 57.37 1y23 h LYS 47 Cb 1.18 -0.19 0.03 0.00 -1.58 0.00 0.00 32.23 31.67 1y23 h LYS 47 CO 0.65 0.73 0.48 0.99 -1.08 0.00 0.00 179.45 181.22 1y23 s THR 48 N -5.59 3.39 -0.60 -0.16 2.01 -1.26 -4.97 115.64 108.46 1y23 s THR 48 Ca -0.11 1.24 -0.26 0.00 0.31 0.00 0.00 61.69 62.88 1y23 s THR 48 Cb 0.17 -3.73 0.04 0.00 0.01 0.00 0.00 72.50 68.99 1y23 s THR 48 CO 0.80 0.18 1.07 -2.28 -0.69 0.00 0.00 174.62 173.70 1y23 s HIS 49 N -1.36 2.65 -0.03 4.92 2.46 -1.26 -4.95 115.29 117.72 1y23 s HIS 49 Ca 0.52 0.06 0.06 0.00 0.47 0.00 0.00 55.06 56.17 1y23 s HIS 49 Cb -0.30 -4.32 -0.01 0.00 -0.13 0.00 0.00 32.58 27.82 1y23 s HIS 49 CO 0.38 -1.56 -0.22 0.96 -2.47 0.00 0.00 174.74 171.83 1y23 s ILE 50 N 4.53 1.74 0.27 0.89 -4.36 -1.26 -5.05 121.20 117.97 1y23 s ILE 50 Ca 0.34 -0.92 0.03 0.00 -0.26 0.00 0.00 60.65 59.84 1y23 s ILE 50 Cb -0.11 -1.45 0.05 0.00 1.25 0.00 0.00 42.46 42.20 1y23 s ILE 50 CO 0.20 0.49 1.69 -0.33 0.24 0.00 0.00 174.94 177.23 1y23 h GLU 51 N 5.76 0.43 0.00 0.37 5.08 -1.93 0.22 114.58 124.50 1y23 h GLU 51 Ca -0.38 -0.18 -0.01 0.00 -1.00 0.00 0.00 59.36 57.79 1y23 h GLU 51 Cb 1.15 -0.02 -0.00 0.00 0.50 0.00 0.00 28.75 30.38 1y23 h GLU 51 CO 0.48 0.70 0.02 0.27 -1.00 0.00 0.00 179.01 179.47 1y23 n ASN 52 N -4.08 -0.21 0.11 1.42 0.23 -1.26 -3.07 115.26 108.41 1y23 n ASN 52 Ca -0.01 -1.17 -0.01 0.00 -0.53 0.00 0.00 54.58 52.86 1y23 n ASN 52 Cb 0.44 0.35 0.26 0.00 -2.08 0.00 0.00 39.78 38.75 1y23 n ASN 52 CO 0.00 0.00 0.00 1.62 -0.93 0.00 0.00 177.26 177.95 1y23 h VAL 53 N 1.10 1.30 -0.18 3.53 3.04 -1.92 -2.94 116.25 120.17 1y23 h VAL 53 Ca -0.03 -1.45 0.02 0.00 -1.01 0.00 0.00 66.70 64.23 1y23 h VAL 53 Cb 0.12 1.67 -0.01 0.00 -2.01 0.00 0.00 31.29 31.07 1y23 h VAL 53 CO 0.04 0.43 0.13 1.88 -1.01 0.00 0.00 177.57 179.04 1y23 h TYR 54 N 0.16 0.15 -0.06 3.17 0.99 -2.01 -2.25 116.97 117.13 1y23 h TYR 54 Ca 0.02 0.00 0.00 0.00 2.00 0.00 0.00 58.73 60.75 1y23 h TYR 54 Cb 0.77 -0.05 0.00 0.00 1.00 0.00 0.00 36.73 38.45 1y23 h TYR 54 CO 0.01 0.09 0.00 0.39 -0.00 0.00 0.00 178.16 178.65 1y23 n GLU 55 N -4.51 1.15 -2.69 4.88 1.02 -1.11 -4.88 120.64 114.50 1y23 n GLU 55 Ca 0.00 -0.21 -0.37 0.00 -0.02 0.00 0.00 57.16 56.57 1y23 n GLU 55 Cb 0.15 -1.11 -0.06 0.00 -0.02 0.00 0.00 31.44 30.40 1y23 n GLU 55 CO 0.00 0.00 0.00 -0.06 1.18 0.00 0.00 177.13 178.25 1y23 s PHE 56 N -1.82 3.53 0.19 -0.32 0.40 -0.85 -4.99 117.98 114.12 1y23 s PHE 56 Ca 0.04 1.73 0.10 0.00 -0.60 0.00 0.00 56.93 58.20 1y23 s PHE 56 Cb 0.02 -3.01 -0.04 0.00 0.51 0.00 0.00 43.02 40.50 1y23 s PHE 56 CO 0.02 -0.11 -0.18 0.95 0.70 0.00 0.00 175.22 176.60 1y23 s THR 57 N -1.63 2.70 0.53 0.64 -4.23 -1.26 -4.98 115.64 107.41 1y23 s THR 57 Ca 0.53 -1.87 0.25 0.00 -1.18 0.00 0.00 61.69 59.42 1y23 s THR 57 Cb -0.20 -2.31 0.40 0.00 1.34 0.00 0.00 72.50 71.72 1y23 s THR 57 CO 0.25 -0.11 1.99 0.44 -0.54 0.00 0.00 174.62 176.66 1y23 h ASP 58 N 3.09 0.00 0.09 3.99 3.45 -1.98 0.29 116.42 125.34 1y23 h ASP 58 Ca -0.47 0.00 -0.00 0.00 0.43 0.00 0.00 57.03 56.99 1y23 h ASP 58 Cb 1.21 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.98 1y23 h ASP 58 CO 0.50 0.00 -0.04 -0.08 -1.57 0.00 0.00 179.24 178.05 1y23 h GLU 59 N 0.00 -0.12 -0.41 3.56 4.57 -2.00 -2.63 114.58 117.56 1y23 h GLU 59 Ca 0.25 0.01 -0.10 0.00 -1.18 0.00 0.00 59.36 58.34 1y23 h GLU 59 Cb 1.02 0.03 -0.02 0.00 -0.16 0.00 0.00 28.75 29.62 1y23 h GLU 59 CO -0.00 0.25 -0.16 1.25 -1.18 0.00 0.00 179.01 179.17 1y23 h LEU 60 N -0.51 0.76 0.10 1.64 5.85 -1.56 -2.79 115.31 118.80 1y23 h LEU 60 Ca -0.01 -0.24 0.01 0.00 0.84 0.00 0.00 57.88 58.48 1y23 h LEU 60 Cb 0.43 -0.21 -0.03 0.00 0.37 0.00 0.00 40.66 41.23 1y23 h LEU 60 CO 0.02 0.92 -0.19 0.00 -0.34 0.00 0.00 178.44 178.85 1y23 h ALA 61 N 1.14 -0.32 -0.64 1.25 0.00 -0.51 0.35 119.26 120.54 1y23 h ALA 61 Ca 0.11 -0.03 0.04 0.00 0.00 0.00 0.00 54.91 55.03 1y23 h ALA 61 Cb 0.65 0.31 -0.04 0.00 0.00 0.00 0.00 17.79 18.71 1y23 h ALA 61 CO 0.05 -0.72 0.42 -0.22 0.00 0.00 0.00 179.25 178.78 1y23 h LYS 62 N -0.37 0.69 0.00 0.00 3.64 -1.40 -1.09 116.57 118.04 1y23 h LYS 62 Ca 0.03 -0.04 0.00 0.00 -1.27 0.00 0.00 60.65 59.37 1y23 h LYS 62 Cb 0.39 -0.16 0.00 0.00 -0.41 0.00 0.00 32.23 32.05 1y23 h LYS 62 CO -0.11 0.46 -0.06 1.96 -2.27 0.00 0.00 179.45 179.42 1y23 h GLN 63 N 0.71 0.00 0.00 1.90 4.20 -1.16 -3.39 115.11 117.36 1y23 h GLN 63 Ca 0.26 0.00 0.00 0.00 0.06 0.00 0.00 58.65 58.97 1y23 h GLN 63 Cb 0.15 0.00 0.00 0.00 0.30 0.00 0.00 27.48 27.93 1y23 h GLN 63 CO -0.08 0.00 -0.74 0.98 -0.67 0.00 0.00 178.83 178.33 1y23 n TYR 64 N -2.83 0.28 -0.26 2.96 9.36 0.07 -4.70 117.16 122.03 1y23 n TYR 64 Ca 0.04 0.12 0.15 0.00 3.32 0.00 0.00 57.90 61.53 1y23 n TYR 64 Cb 0.50 -0.53 0.43 0.00 -0.63 0.00 0.00 39.34 39.11 1y23 n TYR 64 CO 0.00 0.00 0.00 0.35 0.22 0.00 0.00 176.86 177.43 1y23 h PHE 65 N -0.88 0.72 -0.22 2.98 3.57 -1.47 -1.83 116.94 119.80 1y23 h PHE 65 Ca 0.00 0.02 0.06 0.00 3.53 0.00 0.00 57.97 61.59 1y23 h PHE 65 Cb 0.74 -0.22 -0.01 0.00 2.79 0.00 0.00 35.95 39.25 1y23 h PHE 65 CO -0.32 0.22 0.32 1.12 -2.23 0.00 0.00 178.31 177.43 1y23 h HIS 66 N 0.57 0.00 -0.05 0.41 2.07 -1.80 -0.33 115.15 116.02 1y23 h HIS 66 Ca 0.47 0.00 -0.19 0.00 -2.85 0.00 0.00 60.37 57.80 1y23 h HIS 66 Cb 0.93 0.00 -0.01 0.00 2.57 0.00 0.00 27.41 30.91 1y23 h HIS 66 CO -0.00 0.00 -0.78 0.00 -3.07 0.00 0.00 177.93 174.08 1y23 h ALA 67 N 1.56 0.57 -0.05 6.11 0.00 -1.63 -3.33 119.26 122.50 1y23 h ALA 67 Ca 0.10 -0.64 0.03 0.00 0.00 0.00 0.00 54.91 54.41 1y23 h ALA 67 Cb 0.75 -0.06 -0.04 0.00 0.00 0.00 0.00 17.79 18.44 1y23 h ALA 67 CO -0.00 0.80 -0.21 0.28 0.00 0.00 0.00 179.25 180.12 1y23 h VAL 68 N 0.22 0.50 -0.72 0.00 2.07 -1.19 0.01 116.25 117.14 1y23 h VAL 68 Ca -0.04 0.00 0.00 0.00 0.82 0.00 0.00 66.70 67.48 1y23 h VAL 68 Cb 1.37 0.50 -0.04 0.00 -1.52 0.00 0.00 31.29 31.61 1y23 h VAL 68 CO 0.13 0.00 0.46 -0.65 0.02 0.00 0.00 177.57 177.53 1y23 h PRO 69 N -0.30 0.97 -0.17 1.57 0.11 -1.69 0.13 132.00 132.62 1y23 h PRO 69 Ca 0.07 -0.07 -0.00 0.00 0.11 0.00 0.00 66.00 66.11 1y23 h PRO 69 Cb 0.41 -0.21 -0.01 0.00 0.11 0.00 0.00 31.00 31.30 1y23 h PRO 69 CO -0.22 0.67 0.10 0.87 -0.21 0.00 0.00 178.00 179.21 1y23 h LYS 70 N 0.99 0.23 -0.49 1.05 1.57 -1.59 -1.22 116.57 117.11 1y23 h LYS 70 Ca 0.26 -0.02 -0.07 0.00 -1.87 0.00 0.00 60.65 58.95 1y23 h LYS 70 Cb -0.07 -0.05 -0.02 0.00 0.08 0.00 0.00 32.23 32.17 1y23 h LYS 70 CO -0.05 0.19 0.02 0.82 -0.57 0.00 0.00 179.45 179.86 1y23 h ILE 71 N 0.20 1.24 -0.60 1.86 2.04 -0.75 -1.78 117.51 119.72 1y23 h ILE 71 Ca 0.06 -0.97 -0.02 0.00 1.00 0.00 0.00 64.86 64.93 1y23 h ILE 71 Cb 0.02 0.84 -0.03 0.00 -0.74 0.00 0.00 36.82 36.91 1y23 h ILE 71 CO -0.01 0.35 0.30 0.00 0.00 0.00 0.00 178.15 178.78 1y23 h ALA 72 N 1.27 0.78 -0.25 1.87 0.00 -0.36 -1.83 119.26 120.73 1y23 h ALA 72 Ca 0.15 -0.13 -0.12 0.00 0.00 0.00 0.00 54.91 54.81 1y23 h ALA 72 Cb 0.43 -0.24 -0.01 0.00 0.00 0.00 0.00 17.79 17.97 1y23 h ALA 72 CO 0.02 0.33 -0.35 0.00 0.00 0.00 0.00 179.25 179.25 1y23 h ARG 73 N 0.82 0.53 -0.00 0.00 3.08 -0.94 -1.37 114.38 116.50 1y23 h ARG 73 Ca 0.21 -0.25 -0.00 0.00 0.07 0.00 0.00 59.98 60.01 1y23 h ARG 73 Cb 0.11 -0.01 -0.00 0.00 0.08 0.00 0.00 29.97 30.15 1y23 h ARG 73 CO -0.03 0.81 0.00 0.00 -1.07 0.00 0.00 179.97 179.68 1y23 h ALA 74 N 1.17 0.00 -0.45 0.04 0.00 -1.03 0.12 119.26 119.11 1y23 h ALA 74 Ca 0.05 -0.08 0.03 0.00 0.00 0.00 0.00 54.91 54.91 1y23 h ALA 74 Cb 0.82 -0.00 -0.03 0.00 0.00 0.00 0.00 17.79 18.57 1y23 h ALA 74 CO 0.07 -0.42 0.25 0.82 0.00 0.00 0.00 179.25 179.97 1y23 h ILE 75 N -0.15 1.01 -0.19 0.00 2.04 -1.29 -0.03 117.51 118.90 1y23 h ILE 75 Ca 0.00 -0.17 0.02 0.00 1.00 0.00 0.00 64.86 65.71 1y23 h ILE 75 Cb 0.16 0.47 -0.02 0.00 -0.74 0.00 0.00 36.82 36.68 1y23 h ILE 75 CO -0.00 0.09 0.05 -0.09 0.00 0.00 0.00 178.15 178.20 1y23 h ARG 76 N 0.50 0.12 -0.46 2.37 2.43 -1.04 -1.40 114.38 116.91 1y23 h ARG 76 Ca 0.19 -0.01 -0.04 0.00 -0.81 0.00 0.00 59.98 59.31 1y23 h ARG 76 Cb 0.05 -0.03 -0.02 0.00 -0.42 0.00 0.00 29.97 29.55 1y23 h ARG 76 CO -0.10 0.08 0.14 -0.44 -1.51 0.00 0.00 179.97 178.14 1y23 h ASP 77 N 0.13 0.62 0.44 -3.80 3.32 -0.33 0.33 116.42 117.13 1y23 h ASP 77 Ca 0.09 -0.09 -0.02 0.00 0.02 0.00 0.00 57.03 57.03 1y23 h ASP 77 Cb 0.07 -0.16 0.00 0.00 0.22 0.00 0.00 39.33 39.47 1y23 h ASP 77 CO -0.11 0.60 -0.21 -0.08 -1.72 0.00 0.00 179.24 177.72 1y23 h GLU 78 N 0.67 -0.56 0.00 3.56 4.57 -0.47 -3.38 114.58 118.97 1y23 h GLU 78 Ca 0.16 0.04 0.00 0.00 -1.18 0.00 0.00 59.36 58.37 1y23 h GLU 78 Cb 0.20 0.13 0.00 0.00 -0.16 0.00 0.00 28.75 28.92 1y23 h GLU 78 CO -0.01 -0.28 -1.19 1.19 -1.18 0.00 0.00 179.01 177.55 1y23 n PHE 79 N -5.19 0.11 -3.73 0.92 3.01 -0.58 -5.01 117.46 107.00 1y23 n PHE 79 Ca -0.09 0.03 -0.27 0.00 1.01 0.00 0.00 57.45 58.13 1y23 n PHE 79 Cb 0.28 -0.29 0.03 0.00 -0.01 0.00 0.00 39.48 39.48 1y23 n PHE 79 CO 0.00 0.00 0.00 0.39 1.01 0.00 0.00 176.76 178.16 1y23 n GLU 80 N -1.85 -2.60 -1.31 -1.08 1.02 0.11 -4.96 120.64 109.97 1y23 n GLU 80 Ca 0.02 0.50 -0.29 0.00 -0.02 0.00 0.00 57.16 57.37 1y23 n GLU 80 Cb 0.42 -4.55 0.16 0.00 -0.02 0.00 0.00 31.44 27.46 1y23 n GLU 80 CO 0.00 0.00 0.00 -1.25 1.18 0.00 0.00 177.13 177.06 1y23 s PRO 81 N -6.03 0.62 0.00 3.49 0.04 -1.26 -4.96 135.00 126.90 1y23 s PRO 81 Ca 0.25 0.40 0.26 0.00 0.04 0.00 0.00 61.00 61.95 1y23 s PRO 81 Cb -0.08 -1.77 0.61 0.00 0.04 0.00 0.00 34.50 33.29 1y23 s PRO 81 CO 0.85 -2.57 1.49 0.44 0.04 0.00 0.00 177.00 177.24 1y23 n ILE 82 N -4.05 0.01 -3.84 0.56 -5.35 0.51 -4.96 119.36 102.25 1y23 n ILE 82 Ca 0.06 -0.00 -0.06 0.00 -0.27 0.00 0.00 62.75 62.47 1y23 n ILE 82 Cb 0.58 0.14 0.02 0.00 -1.74 0.00 0.00 39.64 38.63 1y23 n ILE 82 CO 0.00 0.00 0.00 -0.83 -1.76 0.00 0.00 176.55 173.96 1y23 s GLY 83 N -3.01 0.19 -0.28 3.28 0.00 -1.05 -4.99 107.32 101.47 1y23 s GLY 83 Ca 0.11 -0.49 -0.19 0.00 0.00 0.00 0.00 44.72 44.16 1y23 s GLY 83 CO 0.68 0.84 0.80 -2.27 0.00 0.00 0.00 173.10 173.14 1y23 s LEU 84 N -3.19 -0.76 0.27 0.66 0.20 -1.26 -0.69 118.68 113.91 1y23 s LEU 84 Ca 0.18 1.28 0.11 0.00 0.69 0.00 0.00 54.13 56.38 1y23 s LEU 84 Cb -0.04 2.20 -0.05 0.00 -0.43 0.00 0.00 46.19 47.88 1y23 s LEU 84 CO 0.08 -0.21 -0.14 0.20 -0.29 0.00 0.00 176.35 176.00 1y23 s ASN 85 N 1.18 3.91 -0.07 3.68 -0.87 -0.26 -4.98 114.94 117.54 1y23 s ASN 85 Ca -0.06 -0.88 0.02 0.00 -1.57 0.00 0.00 52.86 50.36 1y23 s ASN 85 Cb -0.05 -0.48 0.02 0.00 -0.02 0.00 0.00 41.25 40.71 1y23 s ASN 85 CO -0.13 0.04 -0.10 0.42 -2.57 0.00 0.00 177.10 174.75 1y23 s THR 86 N -2.37 1.01 -0.02 1.60 -4.23 -1.26 -0.54 115.64 109.83 1y23 s THR 86 Ca 0.30 -0.39 0.01 0.00 -1.18 0.00 0.00 61.69 60.43 1y23 s THR 86 Cb -0.06 -0.94 0.01 0.00 1.34 0.00 0.00 72.50 72.85 1y23 s THR 86 CO 0.16 0.33 -0.05 -0.22 -0.54 0.00 0.00 174.62 174.30 1y23 s LEU 87 N 0.80 1.65 -0.08 4.79 2.96 -0.34 -4.95 118.68 123.51 1y23 s LEU 87 Ca -0.12 -0.11 0.02 0.00 -0.22 0.00 0.00 54.13 53.69 1y23 s LEU 87 Cb -0.15 -0.37 0.01 0.00 0.50 0.00 0.00 46.19 46.18 1y23 s LEU 87 CO 0.02 0.01 -0.13 0.21 -1.32 0.00 0.00 176.35 175.14 1y23 s ASN 88 N 0.40 2.04 -0.16 3.68 3.84 -1.26 0.44 114.94 123.92 1y23 s ASN 88 Ca -0.05 -0.34 -0.02 0.00 0.21 0.00 0.00 52.86 52.66 1y23 s ASN 88 Cb -0.09 -0.91 -0.02 0.00 -0.55 0.00 0.00 41.25 39.68 1y23 s ASN 88 CO -0.00 0.02 -0.09 0.20 -2.79 0.00 0.00 177.10 174.44 1y23 s ASN 89 N 0.85 4.29 -0.27 -4.21 0.01 -1.26 -5.07 114.94 109.28 1y23 s ASN 89 Ca -0.11 -0.29 0.03 0.00 -0.71 0.00 0.00 52.86 51.79 1y23 s ASN 89 Cb -0.15 -1.69 0.07 0.00 0.41 0.00 0.00 41.25 39.89 1y23 s ASN 89 CO 0.01 0.13 -0.07 0.20 -1.51 0.00 0.00 177.10 175.86 1y23 s ASN 90 N 0.59 4.44 0.00 -1.22 0.01 -1.26 -4.58 114.94 112.91 1y23 s ASN 90 Ca -0.05 -1.53 0.00 0.00 -0.71 0.00 0.00 52.86 50.56 1y23 s ASN 90 Cb -0.15 -1.51 0.00 0.00 0.41 0.00 0.00 41.25 40.00 1y23 s ASN 90 CO 0.03 -0.24 0.00 0.61 -1.51 0.00 0.00 177.10 175.99 1y23 n GLY 91 N 4.43 2.43 0.32 0.66 0.00 -1.26 -4.45 105.19 107.32 1y23 n GLY 91 Ca -0.10 -1.67 -0.09 0.00 0.00 0.00 0.00 46.02 44.16 1y23 n GLY 91 CO 0.00 0.00 0.00 -2.09 0.00 0.00 0.00 173.32 171.23 1y23 h GLU 92 N 0.00 -0.32 0.00 1.61 4.81 -1.95 -0.06 114.58 118.68 1y23 h GLU 92 Ca 0.00 0.02 -0.01 0.00 -0.13 0.00 0.00 59.36 59.24 1y23 h GLU 92 Cb 0.00 0.07 -0.00 0.00 0.63 0.00 0.00 28.75 29.45 1y23 h GLU 92 CO 0.00 -0.21 -0.04 0.87 -0.73 0.00 0.00 179.01 178.90 1y23 h LYS 93 N -0.33 0.00 -0.00 1.92 1.79 -1.89 -0.27 116.57 117.79 1y23 h LYS 93 Ca 0.12 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.59 1y23 h LYS 93 Cb 0.52 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.17 1y23 h LYS 93 CO -0.39 0.04 -0.12 0.00 -1.08 0.00 0.00 179.45 177.89 1y23 n ALA 94 N -2.19 2.75 0.00 3.86 0.00 -0.15 -4.91 120.51 119.87 1y23 n ALA 94 Ca -0.02 -0.24 0.00 0.00 0.00 0.00 0.00 53.44 53.18 1y23 n ALA 94 Cb 0.15 -1.35 0.00 0.00 0.00 0.00 0.00 19.45 18.26 1y23 n ALA 94 CO 0.00 0.00 0.00 0.41 0.00 0.00 0.00 177.50 177.91 1y23 n GLY 95 N 1.33 1.02 3.69 0.00 0.00 -0.11 -4.64 105.19 106.48 1y23 n GLY 95 Ca 0.13 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.76 1y23 n GLY 95 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1y23 s GLN 96 N -0.80 4.29 -0.14 1.61 0.74 -0.52 -4.94 119.66 119.90 1y23 s GLN 96 Ca 0.00 0.53 0.05 0.00 0.05 0.00 0.00 55.36 55.99 1y23 s GLN 96 Cb 0.00 -3.50 -0.12 0.00 1.10 0.00 0.00 33.01 30.49 1y23 s GLN 96 CO 0.00 -0.01 -0.06 0.43 -0.55 0.00 0.00 175.29 175.10 1y23 n SER 97 N 4.25 2.51 -4.43 6.67 7.64 -1.26 -3.86 113.62 125.13 1y23 n SER 97 Ca -0.05 -0.05 -0.39 0.00 1.01 0.00 0.00 58.87 59.40 1y23 n SER 97 Cb 0.51 0.22 -0.11 0.00 -1.01 0.00 0.00 64.21 63.81 1y23 n SER 97 CO 0.00 0.00 0.00 -0.69 -3.01 0.00 0.00 175.04 171.34 1y23 s VAL 98 N -2.29 4.66 -1.29 0.44 1.01 -1.26 -5.00 120.40 116.66 1y23 s VAL 98 Ca -0.14 -0.49 -0.09 0.00 0.00 0.00 0.00 61.98 61.26 1y23 s VAL 98 Cb 0.04 -3.42 -0.12 0.00 0.00 0.00 0.00 36.38 32.88 1y23 s VAL 98 CO 0.41 0.00 3.08 0.49 0.00 0.00 0.00 175.10 179.08 1y23 n PHE 99 N 5.00 1.94 -3.70 5.22 3.72 -1.26 -4.67 117.46 123.70 1y23 n PHE 99 Ca -0.13 -2.77 -0.18 0.00 -0.05 0.00 0.00 57.45 54.31 1y23 n PHE 99 Cb 0.49 -2.30 -0.17 0.00 -0.94 0.00 0.00 39.48 36.56 1y23 n PHE 99 CO 0.00 0.00 0.00 -1.58 -0.05 0.00 0.00 176.76 175.13 1y23 s HIS 100 N 1.82 0.05 0.04 1.38 2.46 -1.22 -4.12 115.29 115.70 1y23 s HIS 100 Ca 0.69 0.22 -0.37 0.00 0.47 0.00 0.00 55.06 56.07 1y23 s HIS 100 Cb 0.21 -0.40 -0.17 0.00 -0.13 0.00 0.00 32.58 32.09 1y23 s HIS 100 CO -0.05 -0.16 1.40 0.98 -2.47 0.00 0.00 174.74 174.44 1y23 n TYR 101 N 4.96 1.59 -3.77 3.88 9.36 0.77 -4.90 117.16 129.06 1y23 n TYR 101 Ca -0.11 0.62 -0.13 0.00 3.32 0.00 0.00 57.90 61.61 1y23 n TYR 101 Cb 0.50 -2.35 -0.10 0.00 -0.63 0.00 0.00 39.34 36.76 1y23 n TYR 101 CO 0.00 0.00 0.00 -3.38 0.22 0.00 0.00 176.86 173.70 1y23 s HIS 102 N 0.92 -0.26 -0.20 2.98 -3.43 -1.26 -4.36 115.29 109.68 1y23 s HIS 102 Ca 0.86 0.59 -0.02 0.00 -0.80 0.00 0.00 55.06 55.70 1y23 s HIS 102 Cb -0.97 0.10 0.00 0.00 -1.43 0.00 0.00 32.58 30.28 1y23 s HIS 102 CO 0.49 -0.23 -0.10 1.41 -2.00 0.00 0.00 174.74 174.31 1y23 s MET 103 N -0.36 3.25 0.18 -0.38 1.75 -0.31 -4.33 119.30 119.10 1y23 s MET 103 Ca -0.05 -0.70 -0.28 0.00 -1.25 0.00 0.00 55.69 53.41 1y23 s MET 103 Cb -0.03 -2.84 -0.08 0.00 2.84 0.00 0.00 34.83 34.72 1y23 s MET 103 CO 0.02 -0.17 0.88 -1.01 -0.65 0.00 0.00 175.02 174.09 1y23 s HIS 104 N 1.34 3.91 -0.26 4.11 3.76 0.17 -0.63 115.29 127.69 1y23 s HIS 104 Ca 0.04 1.78 0.02 0.00 -0.15 0.00 0.00 55.06 56.75 1y23 s HIS 104 Cb -0.14 -2.92 0.05 0.00 1.11 0.00 0.00 32.58 30.68 1y23 s HIS 104 CO -0.06 0.41 -0.10 0.42 -0.85 0.00 0.00 174.74 174.56 1y23 s ILE 105 N -0.84 2.33 -0.34 0.60 1.01 0.17 -1.20 121.20 122.93 1y23 s ILE 105 Ca 0.40 -1.50 -0.01 0.00 0.00 0.00 0.00 60.65 59.55 1y23 s ILE 105 Cb -0.24 -2.32 0.08 0.00 0.01 0.00 0.00 42.46 39.99 1y23 s ILE 105 CO 0.29 0.02 0.06 -0.63 0.00 0.00 0.00 174.94 174.69 1y23 s ILE 106 N 1.15 2.89 0.54 2.92 1.01 0.30 -1.37 121.20 128.64 1y23 s ILE 106 Ca -0.07 -1.78 -0.19 0.00 0.00 0.00 0.00 60.65 58.62 1y23 s ILE 106 Cb -0.19 -2.84 -0.06 0.00 0.01 0.00 0.00 42.46 39.38 1y23 s ILE 106 CO -0.05 -0.37 1.08 -2.16 0.00 0.00 0.00 174.94 173.44 1y23 s PRO 107 N 1.14 3.47 -0.10 2.79 0.04 -1.26 -1.10 135.00 139.98 1y23 s PRO 107 Ca 0.01 1.41 0.03 0.00 0.04 0.00 0.00 61.00 62.50 1y23 s PRO 107 Cb -0.21 -2.04 -0.01 0.00 0.04 0.00 0.00 34.50 32.29 1y23 s PRO 107 CO -0.04 -0.72 -0.20 1.03 0.04 0.00 0.00 177.00 177.11 1y23 s ARG 108 N -3.50 3.09 0.00 4.56 1.81 0.13 -4.82 118.95 120.22 1y23 s ARG 108 Ca 0.68 -0.82 0.05 0.00 -1.72 0.00 0.00 55.73 53.92 1y23 s ARG 108 Cb -0.19 -2.39 -0.04 0.00 -0.45 0.00 0.00 34.95 31.88 1y23 s ARG 108 CO 0.28 0.23 0.25 0.66 -0.68 0.00 0.00 175.30 176.03 1y23 n TYR 109 N 3.42 0.00 0.00 -0.53 4.02 -1.26 -0.36 117.16 122.45 1y23 n TYR 109 Ca -0.19 0.00 0.00 0.00 -0.01 0.00 0.00 57.90 57.70 1y23 n TYR 109 Cb 0.53 0.00 0.00 0.00 -0.02 0.00 0.00 39.34 39.85 1y23 n TYR 109 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 176.86 176.26 1y23 n GLY 110 N 1.02 0.68 3.51 2.72 0.00 -1.26 -4.85 105.19 107.01 1y23 n GLY 110 Ca 0.01 -1.48 -0.49 0.00 0.00 0.00 0.00 46.02 44.07 1y23 n GLY 110 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 173.32 173.60 1y23 n LYS 111 N 0.00 1.40 0.00 1.61 5.02 -1.26 -1.72 118.16 123.21 1y23 n LYS 111 Ca 0.00 0.40 0.00 0.00 -2.02 0.00 0.00 58.31 56.69 1y23 n LYS 111 Cb 0.00 -2.66 0.00 0.00 -0.02 0.00 0.00 35.03 32.35 1y23 n LYS 111 CO 0.00 0.00 0.00 0.41 -0.52 0.00 0.00 177.40 177.29 1y23 n GLY 112 N 6.08 1.52 3.70 0.72 0.00 -1.26 -5.09 105.19 110.86 1y23 n GLY 112 Ca 0.36 0.00 -0.43 0.00 0.00 0.00 0.00 46.02 45.95 1y23 n GLY 112 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1y23 n ASP 113 N 0.00 3.00 -0.36 1.61 8.00 -0.70 -4.85 116.55 123.25 1y23 n ASP 113 Ca 0.00 1.17 0.12 0.00 0.71 0.00 0.00 54.79 56.79 1y23 n ASP 113 Cb 0.00 -1.49 0.52 0.00 -0.02 0.00 0.00 41.12 40.13 1y23 n ASP 113 CO 0.00 0.00 0.00 0.61 -0.39 0.00 0.00 177.20 177.42 1y23 n GLY 114 N 1.54 -0.20 3.09 0.44 0.00 0.49 -4.80 105.19 105.75 1y23 n GLY 114 Ca 0.08 -0.34 -0.24 0.00 0.00 0.00 0.00 46.02 45.52 1y23 n GLY 114 CO 0.00 0.00 0.00 -0.12 0.00 0.00 0.00 173.32 173.20 1y23 s PHE 115 N -1.91 1.48 -0.05 1.61 5.36 -1.26 -4.94 117.98 118.27 1y23 s PHE 115 Ca 0.35 -0.41 -0.21 0.00 -0.96 0.00 0.00 56.93 55.70 1y23 s PHE 115 Cb 0.18 -1.01 0.04 0.00 -0.34 0.00 0.00 43.02 41.89 1y23 s PHE 115 CO 0.28 -0.14 0.46 0.20 -1.46 0.00 0.00 175.22 174.56 1y23 s GLY 116 N 0.08 -0.33 -0.19 13.12 0.00 -1.26 -5.11 107.32 113.63 1y23 s GLY 116 Ca -0.04 0.80 -0.10 0.00 0.00 0.00 0.00 44.72 45.38 1y23 s GLY 116 CO 0.02 0.54 0.14 0.00 0.00 0.00 0.00 173.10 173.80 1y23 s ALA 117 N -1.11 3.69 -0.35 3.20 0.00 -1.26 -5.05 121.76 120.88 1y23 s ALA 117 Ca -0.11 -0.67 -0.22 0.00 0.00 0.00 0.00 51.96 50.96 1y23 s ALA 117 Cb -0.03 -2.18 0.00 0.00 0.00 0.00 0.00 23.12 20.91 1y23 s ALA 117 CO 0.06 0.17 0.70 0.08 0.00 0.00 0.00 175.76 176.77 1y23 s VAL 118 N 0.31 4.83 -0.34 0.00 1.01 -1.26 -5.02 120.40 119.94 1y23 s VAL 118 Ca 0.09 0.78 -0.06 0.00 0.00 0.00 0.00 61.98 62.79 1y23 s VAL 118 Cb -0.11 -4.12 0.04 0.00 0.00 0.00 0.00 36.38 32.19 1y23 s VAL 118 CO -0.01 -0.33 0.10 0.86 0.00 0.00 0.00 175.10 175.71 1y23 s TRP 119 N 2.86 3.26 -0.51 5.22 -0.11 -1.26 -5.05 118.94 123.34 1y23 s TRP 119 Ca 0.28 -1.46 -0.00 0.00 1.22 0.00 0.00 56.10 56.13 1y23 s TRP 119 Cb -0.14 -2.26 0.13 0.00 -1.50 0.00 0.00 33.47 29.70 1y23 s TRP 119 CO 0.15 -0.74 0.29 0.15 -4.62 0.00 0.00 176.95 172.18 1y23 s LYS 120 N 1.39 2.14 0.35 5.86 1.02 -1.26 -5.09 119.74 124.14 1y23 s LYS 120 Ca -0.02 -2.31 -0.28 0.00 0.02 0.00 0.00 55.97 53.38 1y23 s LYS 120 Cb -0.20 -3.52 -0.10 0.00 -0.52 0.00 0.00 37.83 33.50 1y23 s LYS 120 CO 0.02 -1.10 1.28 0.99 -0.92 0.00 0.00 175.35 175.63 1y23 s THR 121 N 0.27 2.77 -0.16 2.17 2.01 -1.26 -4.96 115.64 116.48 1y23 s THR 121 Ca 0.14 0.75 0.21 0.00 0.31 0.00 0.00 61.69 63.10 1y23 s THR 121 Cb -0.22 -3.47 0.47 0.00 0.01 0.00 0.00 72.50 69.29 1y23 s THR 121 CO -0.03 0.16 1.15 1.41 -0.69 0.00 0.00 174.62 176.62 1y23 n HIS 122 N 0.61 0.83 -0.19 4.92 8.25 -1.26 -4.90 115.22 123.48 1y23 n HIS 122 Ca 0.01 -1.47 0.02 0.00 -0.26 0.00 0.00 57.72 56.02 1y23 n HIS 122 Cb 0.43 -0.21 0.28 0.00 1.12 0.00 0.00 29.99 31.61 1y23 n HIS 122 CO 0.00 0.00 0.00 0.00 0.64 0.00 0.00 176.34 176.98 1y23 h ALA 123 N 1.80 1.54 0.00 -1.41 0.00 -1.92 -1.80 119.26 117.47 1y23 h ALA 123 Ca -0.11 -0.04 0.00 0.00 0.00 0.00 0.00 54.91 54.76 1y23 h ALA 123 Cb 1.51 -0.27 0.00 0.00 0.00 0.00 0.00 17.79 19.03 1y23 h ALA 123 CO 0.20 0.41 0.00 -0.25 0.00 0.00 0.00 179.25 179.60 1y23 n ASP 124 N -4.44 0.54 0.19 0.00 8.00 -1.26 -2.46 116.55 117.11 1y23 n ASP 124 Ca 0.08 0.63 0.10 0.00 0.71 0.00 0.00 54.79 56.32 1y23 n ASP 124 Cb 0.08 -0.74 0.12 0.00 -0.02 0.00 0.00 41.12 40.56 1y23 n ASP 124 CO 0.00 0.00 0.00 0.44 -0.39 0.00 0.00 177.20 177.25 1y23 h ASP 125 N 0.00 0.00 -3.72 -2.24 5.19 -1.72 -3.45 116.42 110.48 1y23 h ASP 125 Ca 0.00 0.00 -0.68 0.00 -0.62 0.00 0.00 57.03 55.73 1y23 h ASP 125 Cb 0.35 0.00 -0.29 0.00 0.18 0.00 0.00 39.33 39.57 1y23 h ASP 125 CO 0.00 0.08 -0.83 -0.31 -3.12 0.00 0.00 179.24 175.06 1y23 s TYR 126 N -3.19 2.61 0.28 4.55 1.51 -1.03 -5.12 117.35 116.95 1y23 s TYR 126 Ca 0.05 -0.65 0.00 0.00 -1.01 0.00 0.00 57.07 55.47 1y23 s TYR 126 Cb 0.06 -1.69 -0.04 0.00 -0.11 0.00 0.00 41.96 40.18 1y23 s TYR 126 CO 0.70 -0.18 0.47 -1.59 -1.11 0.00 0.00 175.55 173.84 1y23 s LYS 127 N -0.05 3.50 0.31 -0.62 -2.85 -1.26 -4.91 119.74 113.86 1y23 s LYS 127 Ca -0.05 -0.38 0.02 0.00 -1.00 0.00 0.00 55.97 54.56 1y23 s LYS 127 Cb -0.14 -2.76 0.77 0.00 -2.06 0.00 0.00 37.83 33.64 1y23 s LYS 127 CO 0.04 0.28 1.56 -0.35 0.10 0.00 0.00 175.35 176.98 1y23 n PRO 128 N -1.28 -0.08 -0.17 1.78 -0.04 -1.26 -0.02 135.00 133.93 1y23 n PRO 128 Ca -0.05 1.49 -0.09 0.00 -0.04 0.00 0.00 63.50 64.80 1y23 n PRO 128 Cb 0.55 -2.36 0.00 0.00 -0.04 0.00 0.00 33.50 31.65 1y23 n PRO 128 CO 0.00 0.00 0.00 1.49 -0.04 0.00 0.00 175.50 176.95 1y23 h GLU 129 N 0.00 0.80 -0.77 0.54 4.81 -1.99 -2.21 114.58 115.77 1y23 h GLU 129 Ca 0.61 -0.22 0.08 0.00 -0.13 0.00 0.00 59.36 59.70 1y23 h GLU 129 Cb 1.25 -0.09 -0.07 0.00 0.63 0.00 0.00 28.75 30.48 1y23 h GLU 129 CO -0.93 0.81 0.43 -0.44 -0.73 0.00 0.00 179.01 178.15 1y23 h ASP 130 N 0.67 0.62 -0.49 1.04 3.45 -0.82 -0.96 116.42 119.93 1y23 h ASP 130 Ca 0.15 0.04 -0.08 0.00 0.43 0.00 0.00 57.03 57.57 1y23 h ASP 130 Cb 0.39 -0.08 -0.02 0.00 -0.56 0.00 0.00 39.33 39.07 1y23 h ASP 130 CO 0.01 0.37 -0.00 -0.07 -1.57 0.00 0.00 179.24 177.98 1y23 h LEU 131 N 0.75 0.86 -2.11 1.55 3.38 -1.22 -2.05 115.31 116.46 1y23 h LEU 131 Ca 0.36 -0.31 -0.01 0.00 0.09 0.00 0.00 57.88 58.01 1y23 h LEU 131 Cb 0.30 -0.23 -0.00 0.00 0.09 0.00 0.00 40.66 40.82 1y23 h LEU 131 CO -0.23 0.96 -0.07 -0.61 0.09 0.00 0.00 178.44 178.58 1y23 h GLN 132 N 0.73 0.00 0.21 1.13 5.75 -0.71 -0.48 115.11 121.75 1y23 h GLN 132 Ca 0.14 0.00 -0.01 0.00 -0.15 0.00 0.00 58.65 58.63 1y23 h GLN 132 Cb 0.52 0.00 0.00 0.00 1.07 0.00 0.00 27.48 29.07 1y23 h GLN 132 CO 0.03 0.07 -0.10 -0.91 -2.65 0.00 0.00 178.83 175.26 1y23 h ASN 133 N 0.00 -0.24 -0.49 -0.69 2.35 -0.66 -2.44 115.58 113.40 1y23 h ASN 133 Ca -0.00 -0.13 0.10 0.00 -0.55 0.00 0.00 56.30 55.71 1y23 h ASN 133 Cb 0.27 0.06 -0.08 0.00 0.05 0.00 0.00 38.32 38.62 1y23 h ASN 133 CO 0.01 0.27 -0.00 0.40 -1.65 0.00 0.00 177.43 176.46 1y23 h ILE 134 N -1.03 0.61 -0.37 2.81 2.04 -1.18 0.79 117.51 121.19 1y23 h ILE 134 Ca -0.03 -0.04 -0.01 0.00 1.00 0.00 0.00 64.86 65.78 1y23 h ILE 134 Cb 0.36 0.49 -0.02 0.00 -0.74 0.00 0.00 36.82 36.91 1y23 h ILE 134 CO 0.05 0.02 0.19 0.77 0.00 0.00 0.00 178.15 179.17 1y23 h SER 135 N 0.11 0.45 -0.13 1.72 4.64 -1.20 -2.37 113.55 116.77 1y23 h SER 135 Ca 0.25 -0.03 -0.19 0.00 -0.47 0.00 0.00 61.79 61.35 1y23 h SER 135 Cb 0.37 -0.11 0.01 0.00 -0.31 0.00 0.00 62.40 62.36 1y23 h SER 135 CO -0.41 0.38 -0.67 -1.28 -0.87 0.00 0.00 176.83 173.98 1y23 h SER 136 N 0.51 0.82 -0.11 4.97 0.87 -0.49 -2.69 113.55 117.44 1y23 h SER 136 Ca 0.13 -0.63 0.04 0.00 -1.23 0.00 0.00 61.79 60.09 1y23 h SER 136 Cb 0.04 -0.24 -0.04 0.00 -0.44 0.00 0.00 62.40 61.72 1y23 h SER 136 CO -0.02 1.32 -0.14 0.28 -0.53 0.00 0.00 176.83 177.75 1y23 h SER 137 N 0.37 -0.42 -0.22 6.23 0.02 -0.52 -1.04 113.55 117.97 1y23 h SER 137 Ca -0.05 0.08 0.04 0.00 -0.84 0.00 0.00 61.79 61.02 1y23 h SER 137 Cb 1.31 0.20 -0.04 0.00 0.14 0.00 0.00 62.40 64.00 1y23 h SER 137 CO 0.14 -0.18 -0.04 0.40 -1.14 0.00 0.00 176.83 176.00 1y23 h ILE 138 N -0.18 0.79 -0.06 3.27 2.04 -1.47 -1.45 117.51 120.46 1y23 h ILE 138 Ca 0.08 -0.00 0.02 0.00 1.00 0.00 0.00 64.86 65.96 1y23 h ILE 138 Cb 0.30 0.78 -0.00 0.00 -0.74 0.00 0.00 36.82 37.15 1y23 h ILE 138 CO -0.21 0.00 0.07 0.00 0.00 0.00 0.00 178.15 178.01 1y23 h ALA 139 N 1.21 1.67 -0.25 1.87 0.00 -1.10 -2.26 119.26 120.40 1y23 h ALA 139 Ca 0.10 -0.00 -0.03 0.00 0.00 0.00 0.00 54.91 54.98 1y23 h ALA 139 Cb 0.16 0.00 -0.01 0.00 0.00 0.00 0.00 17.79 17.94 1y23 h ALA 139 CO -0.22 -0.10 0.04 0.87 0.00 0.00 0.00 179.25 179.85 1y23 h LYS 140 N 0.00 0.40 0.00 0.00 1.57 -0.07 -2.74 116.57 115.73 1y23 h LYS 140 Ca 0.03 -0.11 -0.02 0.00 -1.87 0.00 0.00 60.65 58.69 1y23 h LYS 140 Cb 0.17 -0.05 -0.00 0.00 0.08 0.00 0.00 32.23 32.43 1y23 h LYS 140 CO -0.00 0.53 -0.08 0.00 -0.57 0.00 0.00 179.45 179.33 1y23 h ARG 141 N 0.21 0.00 -0.01 3.15 3.08 -1.34 -3.52 114.38 115.96 1y23 h ARG 141 Ca 0.07 0.00 0.00 0.00 0.07 0.00 0.00 59.98 60.12 1y23 h ARG 141 Cb 0.32 0.00 0.00 0.00 0.08 0.00 0.00 29.97 30.37 1y23 h ARG 141 CO 0.00 0.08 0.00 1.28 -1.07 0.00 0.00 179.97 180.26