#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wbx s GLN 2 N 0.00 0.73 -0.19 9.51 -0.21 -1.26 -4.74 119.66 123.50 1wbx s GLN 2 Ca 0.00 -0.23 -0.05 0.00 0.02 0.00 0.00 55.36 55.10 1wbx s GLN 2 Cb 0.00 -0.71 -0.02 0.00 1.00 0.00 0.00 33.01 33.28 1wbx s GLN 2 CO 0.00 0.09 -0.01 0.15 -2.12 0.00 0.00 175.29 173.40 1wbx s LYS 3 N 0.17 3.61 0.11 2.91 1.02 -0.90 -4.95 119.74 121.71 1wbx s LYS 3 Ca -0.02 -0.53 -0.30 0.00 0.02 0.00 0.00 55.97 55.14 1wbx s LYS 3 Cb -0.07 -3.04 -0.06 0.00 -0.52 0.00 0.00 37.83 34.14 1wbx s LYS 3 CO 0.00 0.05 1.08 0.99 -0.92 0.00 0.00 175.35 176.55 1wbx s THR 4 N 0.89 4.17 0.43 2.17 2.01 -1.26 -2.07 115.64 121.98 1wbx s THR 4 Ca 0.01 1.72 -0.25 0.00 0.31 0.00 0.00 61.69 63.48 1wbx s THR 4 Cb -0.14 -4.10 -0.08 0.00 0.01 0.00 0.00 72.50 68.19 1wbx s THR 4 CO 0.02 0.22 1.29 -2.16 -0.69 0.00 0.00 174.62 173.30 1wbx s PRO 5 N 0.27 3.83 0.12 4.92 0.04 -1.26 -4.53 135.00 138.40 1wbx s PRO 5 Ca 0.52 2.12 -0.10 0.00 0.04 0.00 0.00 61.00 63.57 1wbx s PRO 5 Cb -0.27 -2.65 -0.06 0.00 0.04 0.00 0.00 34.50 31.56 1wbx s PRO 5 CO 0.31 -0.59 0.45 -0.65 0.04 0.00 0.00 177.00 176.57 1wbx s GLN 6 N -2.39 3.80 -0.05 4.56 -0.21 0.23 -4.92 119.66 120.68 1wbx s GLN 6 Ca 0.60 0.23 0.01 0.00 0.02 0.00 0.00 55.36 56.22 1wbx s GLN 6 Cb -0.37 -2.91 0.02 0.00 1.00 0.00 0.00 33.01 30.75 1wbx s GLN 6 CO 0.47 0.49 -0.04 0.42 -2.12 0.00 0.00 175.29 174.51 1wbx s ILE 7 N -1.51 0.54 -0.05 1.08 1.01 -1.26 -0.75 121.20 120.26 1wbx s ILE 7 Ca 0.37 -0.11 0.06 0.00 0.00 0.00 0.00 60.65 60.97 1wbx s ILE 7 Cb -0.14 -0.57 -0.01 0.00 0.01 0.00 0.00 42.46 41.75 1wbx s ILE 7 CO 0.20 0.23 -0.22 -1.10 0.00 0.00 0.00 174.94 174.05 1wbx s GLN 8 N 1.01 2.18 -0.14 2.79 -0.21 -0.50 -4.99 119.66 119.81 1wbx s GLN 8 Ca -0.10 -0.79 0.01 0.00 0.02 0.00 0.00 55.36 54.51 1wbx s GLN 8 Cb -0.14 -1.89 0.02 0.00 1.00 0.00 0.00 33.01 32.00 1wbx s GLN 8 CO -0.00 0.35 -0.16 0.08 -2.12 0.00 0.00 175.29 173.44 1wbx s VAL 9 N -0.15 1.62 -0.06 1.09 1.01 -1.26 -0.63 120.40 122.01 1wbx s VAL 9 Ca -0.02 -0.68 -0.29 0.00 0.00 0.00 0.00 61.98 60.98 1wbx s VAL 9 Cb -0.12 -1.49 0.10 0.00 0.00 0.00 0.00 36.38 34.87 1wbx s VAL 9 CO 0.02 0.47 0.86 -0.72 0.00 0.00 0.00 175.10 175.73 1wbx s TYR 10 N 1.26 -0.45 0.29 5.22 1.13 -0.59 -4.52 117.35 119.70 1wbx s TYR 10 Ca 0.00 0.61 -0.17 0.00 -1.41 0.00 0.00 57.07 56.10 1wbx s TYR 10 Cb -0.14 0.47 -0.09 0.00 -1.10 0.00 0.00 41.96 41.11 1wbx s TYR 10 CO -0.07 -0.50 0.75 -1.54 -2.51 0.00 0.00 175.55 171.67 1wbx s SER 11 N -1.65 6.89 0.15 -0.18 1.04 -1.26 -0.52 113.70 118.17 1wbx s SER 11 Ca -0.02 1.36 -0.15 0.00 0.48 0.00 0.00 55.95 57.62 1wbx s SER 11 Cb -0.01 -2.40 0.03 0.00 0.10 0.00 0.00 66.02 63.74 1wbx s SER 11 CO -0.01 -0.13 1.77 -0.09 0.98 0.00 0.00 173.24 175.76 1wbx h ARG 12 N 2.65 0.64 -6.42 4.02 2.43 -1.46 -3.45 114.38 112.80 1wbx h ARG 12 Ca -0.48 -0.07 -0.62 0.00 -0.81 0.00 0.00 59.98 58.00 1wbx h ARG 12 Cb 1.18 -0.13 -0.14 0.00 -0.42 0.00 0.00 29.97 30.47 1wbx h ARG 12 CO 0.65 0.49 -0.71 -1.01 -1.51 0.00 0.00 179.97 177.88 1wbx s HIS 13 N -5.90 2.66 0.28 2.20 3.76 -1.26 -5.05 115.29 111.97 1wbx s HIS 13 Ca -0.13 -0.21 -0.30 0.00 -0.15 0.00 0.00 55.06 54.27 1wbx s HIS 13 Cb 0.11 -1.29 -0.13 0.00 1.11 0.00 0.00 32.58 32.38 1wbx s HIS 13 CO 0.75 0.52 1.30 -2.30 -0.85 0.00 0.00 174.74 174.16 1wbx n PRO 14 N -0.01 1.94 -2.87 8.40 -0.02 -1.26 -4.88 135.00 136.29 1wbx n PRO 14 Ca -0.10 0.68 -0.37 0.00 -2.02 0.00 0.00 63.50 61.69 1wbx n PRO 14 Cb 0.56 -2.27 -0.06 0.00 -0.02 0.00 0.00 33.50 31.70 1wbx n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1wbx s PRO 15 N -1.06 4.52 -0.05 0.52 0.04 -1.26 -5.06 135.00 132.66 1wbx s PRO 15 Ca 0.63 1.22 -0.02 0.00 0.04 0.00 0.00 61.00 62.87 1wbx s PRO 15 Cb -0.64 -2.88 0.03 0.00 0.04 0.00 0.00 34.50 31.06 1wbx s PRO 15 CO 0.55 0.34 0.06 -1.21 0.04 0.00 0.00 177.00 176.78 1wbx s GLU 16 N -1.93 -0.03 0.15 4.56 2.02 -1.26 -5.11 118.70 117.09 1wbx s GLU 16 Ca 0.47 0.35 -0.34 0.00 0.02 0.00 0.00 54.97 55.46 1wbx s GLU 16 Cb -0.19 -0.58 -0.15 0.00 0.10 0.00 0.00 34.13 33.31 1wbx s GLU 16 CO 0.24 -0.34 1.45 0.09 0.02 0.00 0.00 175.26 176.72 1wbx n ASN 17 N 5.29 2.47 0.00 -0.19 3.02 -1.26 -1.19 115.26 123.40 1wbx n ASN 17 Ca -0.03 1.11 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 1wbx n ASN 17 Cb 0.50 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.33 1wbx n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wbx n GLY 18 N 2.89 1.61 3.66 7.41 0.00 0.22 -4.98 105.19 115.99 1wbx n GLY 18 Ca 0.17 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.84 1wbx n GLY 18 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1wbx s LYS 19 N -0.49 3.79 0.66 1.61 1.02 -0.33 -4.97 119.74 121.03 1wbx s LYS 19 Ca 0.00 -0.34 -0.17 0.00 0.02 0.00 0.00 55.97 55.48 1wbx s LYS 19 Cb 0.00 -3.14 0.00 0.00 -0.52 0.00 0.00 37.83 34.17 1wbx s LYS 19 CO 0.00 0.37 1.23 -2.14 -0.92 0.00 0.00 175.35 173.89 1wbx s PRO 20 N 0.08 2.53 0.16 -1.68 0.02 -1.26 -4.13 135.00 130.71 1wbx s PRO 20 Ca 0.05 1.85 -0.06 0.00 0.02 0.00 0.00 61.00 62.86 1wbx s PRO 20 Cb -0.12 -1.87 0.03 0.00 0.02 0.00 0.00 34.50 32.55 1wbx s PRO 20 CO 0.01 -1.56 0.34 -1.71 -0.33 0.00 0.00 177.00 173.75 1wbx n ASN 21 N -2.14 -0.95 -4.04 2.53 2.85 0.64 -4.98 115.26 109.17 1wbx n ASN 21 Ca 0.14 -1.65 -0.23 0.00 -0.11 0.00 0.00 54.58 52.73 1wbx n ASN 21 Cb 0.49 1.58 -0.16 0.00 1.24 0.00 0.00 39.78 42.93 1wbx n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1wbx s ILE 22 N -2.61 1.03 -0.16 -1.44 1.01 -1.26 -1.70 121.20 116.07 1wbx s ILE 22 Ca 0.07 -0.48 -0.06 0.00 0.00 0.00 0.00 60.65 60.18 1wbx s ILE 22 Cb -0.02 -0.91 -0.04 0.00 0.01 0.00 0.00 42.46 41.50 1wbx s ILE 22 CO 0.05 0.31 0.04 -0.22 0.00 0.00 0.00 174.94 175.12 1wbx s LEU 23 N 0.25 3.74 -0.01 2.97 2.96 0.86 -1.03 118.68 128.42 1wbx s LEU 23 Ca -0.06 0.09 0.04 0.00 -0.22 0.00 0.00 54.13 53.99 1wbx s LEU 23 Cb -0.11 -1.92 -0.03 0.00 0.50 0.00 0.00 46.19 44.63 1wbx s LEU 23 CO 0.02 0.23 -0.12 0.20 -1.32 0.00 0.00 176.35 175.35 1wbx s ASN 24 N 0.02 4.21 -0.26 3.68 0.01 0.32 -1.51 114.94 121.41 1wbx s ASN 24 Ca 0.05 -0.22 -0.00 0.00 -0.71 0.00 0.00 52.86 51.98 1wbx s ASN 24 Cb -0.12 -0.89 0.08 0.00 0.41 0.00 0.00 41.25 40.72 1wbx s ASN 24 CO 0.01 0.31 0.04 0.00 -1.51 0.00 0.00 177.10 175.95 1wbx s TYR 26 N 1.54 3.19 -0.15 0.00 5.04 0.19 -0.67 117.35 126.50 1wbx s TYR 26 Ca 0.03 -0.28 0.02 0.00 -2.44 0.00 0.00 57.07 54.39 1wbx s TYR 26 Cb -0.18 -2.38 0.01 0.00 0.35 0.00 0.00 41.96 39.76 1wbx s TYR 26 CO -0.14 -0.34 -0.19 0.08 -1.34 0.00 0.00 175.55 173.61 1wbx s VAL 27 N 1.68 2.27 0.31 3.14 1.01 -0.38 -1.40 120.40 127.02 1wbx s VAL 27 Ca 0.06 -0.90 0.03 0.00 0.00 0.00 0.00 61.98 61.17 1wbx s VAL 27 Cb -0.17 -1.93 -0.04 0.00 0.00 0.00 0.00 36.38 34.25 1wbx s VAL 27 CO 0.08 0.54 0.17 0.42 0.00 0.00 0.00 175.10 176.30 1wbx s THR 28 N 0.87 0.31 -1.58 3.92 -4.23 0.07 -1.49 115.64 113.51 1wbx s THR 28 Ca -0.05 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.46 1wbx s THR 28 Cb -0.15 -2.50 0.00 0.00 1.34 0.00 0.00 72.50 71.18 1wbx s THR 28 CO -0.02 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.06 1wbx n GLN 29 N -0.59 -1.41 -4.25 3.99 1.13 -1.02 -0.60 117.38 114.62 1wbx n GLN 29 Ca 0.01 0.90 -0.26 0.00 -1.94 0.00 0.00 57.00 55.71 1wbx n GLN 29 Cb 0.65 -5.37 -0.08 0.00 0.11 0.00 0.00 30.24 25.55 1wbx n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1wbx s PHE 30 N -2.87 2.74 -0.23 1.08 -0.12 -1.23 -4.07 117.98 113.28 1wbx s PHE 30 Ca 0.00 -0.18 -0.19 0.00 -0.05 0.00 0.00 56.93 56.51 1wbx s PHE 30 Cb 0.00 -1.31 0.06 0.00 -0.63 0.00 0.00 43.02 41.14 1wbx s PHE 30 CO 0.00 0.53 0.61 -1.58 -0.05 0.00 0.00 175.22 174.73 1wbx s HIS 31 N -1.82 -0.76 1.06 3.49 2.46 -0.88 -1.41 115.29 117.43 1wbx s HIS 31 Ca 0.27 1.71 -0.17 0.00 0.47 0.00 0.00 55.06 57.35 1wbx s HIS 31 Cb -0.09 0.33 0.23 0.00 -0.13 0.00 0.00 32.58 32.92 1wbx s HIS 31 CO 0.17 -0.37 1.20 -1.25 -2.47 0.00 0.00 174.74 172.02 1wbx s PRO 32 N 0.76 -0.08 0.54 2.88 0.04 -1.26 -2.13 135.00 135.75 1wbx s PRO 32 Ca -0.03 -0.15 0.32 0.00 0.04 0.00 0.00 61.00 61.18 1wbx s PRO 32 Cb -0.05 -1.74 1.39 0.00 0.04 0.00 0.00 34.50 34.14 1wbx s PRO 32 CO -0.06 -2.94 2.00 -1.00 0.04 0.00 0.00 177.00 175.04 1wbx h PRO 33 N -2.02 0.00 -6.56 0.56 0.13 -1.99 -3.44 132.00 118.68 1wbx h PRO 33 Ca -0.46 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.15 1wbx h PRO 33 Cb 1.28 0.00 0.03 0.00 0.13 0.00 0.00 31.00 32.44 1wbx h PRO 33 CO 0.40 0.05 0.84 -1.58 -0.23 0.00 0.00 178.00 177.48 1wbx s HIS 34 N -3.75 3.05 0.03 1.56 2.46 -1.26 -4.98 115.29 112.39 1wbx s HIS 34 Ca 0.00 0.72 -0.19 0.00 0.47 0.00 0.00 55.06 56.06 1wbx s HIS 34 Cb 0.10 -3.83 0.04 0.00 -0.13 0.00 0.00 32.58 28.76 1wbx s HIS 34 CO 0.55 -3.06 0.43 -1.50 -2.47 0.00 0.00 174.74 168.70 1wbx s ILE 35 N 1.36 0.05 -0.09 0.89 2.07 -1.26 -4.72 121.20 119.49 1wbx s ILE 35 Ca 0.68 -0.40 0.01 0.00 -1.41 0.00 0.00 60.65 59.53 1wbx s ILE 35 Cb -0.40 -0.90 0.02 0.00 0.13 0.00 0.00 42.46 41.30 1wbx s ILE 35 CO 0.31 -0.22 -0.10 -1.61 -1.91 0.00 0.00 174.94 171.41 1wbx s GLU 36 N -2.16 1.61 -0.06 3.50 2.02 -0.74 -5.02 118.70 117.85 1wbx s GLU 36 Ca -0.07 -0.34 0.03 0.00 0.02 0.00 0.00 54.97 54.61 1wbx s GLU 36 Cb -0.01 -1.48 0.01 0.00 0.10 0.00 0.00 34.13 32.75 1wbx s GLU 36 CO -0.00 -0.11 -0.14 0.42 0.02 0.00 0.00 175.26 175.45 1wbx s ILE 37 N 1.13 1.25 0.08 -1.63 1.01 -1.26 -0.89 121.20 120.88 1wbx s ILE 37 Ca -0.06 -0.57 0.08 0.00 0.00 0.00 0.00 60.65 60.10 1wbx s ILE 37 Cb -0.14 -1.11 -0.03 0.00 0.01 0.00 0.00 42.46 41.18 1wbx s ILE 37 CO -0.02 0.38 -0.22 -1.10 0.00 0.00 0.00 174.94 173.97 1wbx s GLN 38 N 0.43 1.36 -0.04 2.79 -0.21 0.13 -5.00 119.66 119.12 1wbx s GLN 38 Ca -0.11 -1.10 0.04 0.00 0.02 0.00 0.00 55.36 54.22 1wbx s GLN 38 Cb -0.14 -1.59 -0.03 0.00 1.00 0.00 0.00 33.01 32.26 1wbx s GLN 38 CO 0.03 0.39 -0.15 -1.64 -2.12 0.00 0.00 175.29 171.80 1wbx s MET 39 N -1.55 2.43 -0.01 2.91 -1.94 -1.26 -0.15 119.30 119.73 1wbx s MET 39 Ca 0.09 -0.74 0.05 0.00 -1.71 0.00 0.00 55.69 53.38 1wbx s MET 39 Cb -0.10 -2.34 -0.01 0.00 2.01 0.00 0.00 34.83 34.39 1wbx s MET 39 CO 0.03 0.61 -0.17 -0.51 -0.01 0.00 0.00 175.02 174.98 1wbx s LEU 40 N -0.80 2.05 -0.20 -0.03 1.43 0.18 -0.41 118.68 120.90 1wbx s LEU 40 Ca 0.12 -0.33 -0.01 0.00 -1.03 0.00 0.00 54.13 52.88 1wbx s LEU 40 Cb -0.11 -0.85 0.01 0.00 0.03 0.00 0.00 46.19 45.27 1wbx s LEU 40 CO 0.01 0.19 -0.12 -0.75 0.23 0.00 0.00 176.35 175.91 1wbx s LYS 41 N -0.49 3.17 -1.51 1.70 2.20 0.91 -1.76 119.74 123.97 1wbx s LYS 41 Ca 0.06 -0.73 -0.04 0.00 -0.36 0.00 0.00 55.97 54.90 1wbx s LYS 41 Cb -0.07 -2.79 0.04 0.00 -1.51 0.00 0.00 37.83 33.50 1wbx s LYS 41 CO -0.00 -0.21 0.39 0.09 -0.36 0.00 0.00 175.35 175.26 1wbx n ASN 42 N 4.71 -0.57 0.00 1.43 3.02 -0.26 -1.15 115.26 122.44 1wbx n ASN 42 Ca -0.20 -1.08 0.00 0.00 -0.03 0.00 0.00 54.58 53.27 1wbx n ASN 42 Cb 0.50 -2.60 0.00 0.00 -0.61 0.00 0.00 39.78 37.08 1wbx n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wbx n GLY 43 N -2.00 0.76 3.47 7.41 0.00 -1.26 -5.01 105.19 108.56 1wbx n GLY 43 Ca -0.23 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.45 1wbx n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1wbx s LYS 44 N -0.18 3.36 0.13 1.61 2.47 -0.30 -5.04 119.74 121.79 1wbx s LYS 44 Ca 0.00 -0.58 -0.35 0.00 -1.56 0.00 0.00 55.97 53.48 1wbx s LYS 44 Cb 0.00 -2.74 -0.15 0.00 -1.46 0.00 0.00 37.83 33.48 1wbx s LYS 44 CO 0.00 0.33 1.44 1.17 0.16 0.00 0.00 175.35 178.45 1wbx n LYS 45 N 3.23 1.65 -2.84 4.03 4.81 -1.26 -0.06 118.16 127.71 1wbx n LYS 45 Ca -0.18 0.59 -0.42 0.00 -0.87 0.00 0.00 58.31 57.44 1wbx n LYS 45 Cb 0.53 -2.29 -0.04 0.00 0.02 0.00 0.00 35.03 33.25 1wbx n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1wbx s ILE 46 N 0.63 4.81 0.15 3.15 1.01 0.45 -4.82 121.20 126.57 1wbx s ILE 46 Ca 0.81 1.67 -0.12 0.00 0.00 0.00 0.00 60.65 63.01 1wbx s ILE 46 Cb -0.81 -4.16 -0.00 0.00 0.01 0.00 0.00 42.46 37.50 1wbx s ILE 46 CO 0.43 -0.09 1.55 1.55 0.00 0.00 0.00 174.94 178.39 1wbx h PRO 47 N 7.60 0.91 -4.18 2.79 0.13 -1.92 -3.35 132.00 133.98 1wbx h PRO 47 Ca -0.23 -0.36 -0.77 0.00 -0.87 0.00 0.00 66.00 63.78 1wbx h PRO 47 Cb 1.09 -0.05 -0.23 0.00 0.13 0.00 0.00 31.00 31.95 1wbx h PRO 47 CO 0.89 1.01 0.89 0.15 -0.23 0.00 0.00 178.00 180.72 1wbx s LYS 48 N -4.77 4.13 -0.17 0.86 1.02 -1.26 -4.95 119.74 114.60 1wbx s LYS 48 Ca -0.12 -2.87 -0.00 0.00 0.02 0.00 0.00 55.97 53.00 1wbx s LYS 48 Cb 0.12 -4.81 0.00 0.00 -0.52 0.00 0.00 37.83 32.62 1wbx s LYS 48 CO 0.85 -1.51 -0.14 0.08 -0.92 0.00 0.00 175.35 173.71 1wbx s VAL 49 N 0.23 2.71 0.01 3.17 1.01 -1.26 -4.51 120.40 121.76 1wbx s VAL 49 Ca 0.36 -0.74 -0.06 0.00 0.00 0.00 0.00 61.98 61.55 1wbx s VAL 49 Cb -0.06 -2.16 -0.05 0.00 0.00 0.00 0.00 36.38 34.11 1wbx s VAL 49 CO -0.04 0.50 0.25 -1.61 0.00 0.00 0.00 175.10 174.21 1wbx s GLU 50 N 1.02 3.55 -0.13 2.72 2.02 0.38 -4.93 118.70 123.33 1wbx s GLU 50 Ca -0.01 -0.13 0.02 0.00 0.02 0.00 0.00 54.97 54.87 1wbx s GLU 50 Cb -0.15 -3.07 0.01 0.00 0.10 0.00 0.00 34.13 31.02 1wbx s GLU 50 CO -0.03 0.65 -0.20 1.41 0.02 0.00 0.00 175.26 177.11 1wbx s MET 51 N -1.84 2.76 0.94 1.61 1.75 -1.26 -1.03 119.30 122.23 1wbx s MET 51 Ca 0.28 -0.76 -0.11 0.00 -1.25 0.00 0.00 55.69 53.85 1wbx s MET 51 Cb -0.13 -2.26 0.15 0.00 2.84 0.00 0.00 34.83 35.43 1wbx s MET 51 CO 0.17 -0.04 1.10 -1.54 -0.65 0.00 0.00 175.02 174.06 1wbx s SER 52 N 0.89 2.94 0.75 1.11 1.04 0.58 -5.00 113.70 116.01 1wbx s SER 52 Ca -0.06 1.80 -0.11 0.00 0.48 0.00 0.00 55.95 58.06 1wbx s SER 52 Cb -0.15 -2.40 0.05 0.00 0.10 0.00 0.00 66.02 63.62 1wbx s SER 52 CO -0.02 -3.02 1.08 -1.81 0.98 0.00 0.00 173.24 170.45 1wbx s ASP 53 N -2.97 4.73 0.15 7.02 1.01 -1.26 -4.71 116.67 120.64 1wbx s ASP 53 Ca 0.65 1.74 -0.14 0.00 0.71 0.00 0.00 52.55 55.52 1wbx s ASP 53 Cb -0.21 -2.49 -0.07 0.00 1.01 0.00 0.00 42.92 41.16 1wbx s ASP 53 CO 0.59 -1.88 0.54 -0.32 0.21 0.00 0.00 175.17 174.31 1wbx s MET 54 N -4.95 3.95 0.31 8.23 1.75 -1.26 -4.72 119.30 122.60 1wbx s MET 54 Ca 0.60 0.45 0.03 0.00 -1.25 0.00 0.00 55.69 55.52 1wbx s MET 54 Cb -0.16 -2.90 -0.05 0.00 2.84 0.00 0.00 34.83 34.56 1wbx s MET 54 CO 0.56 0.46 0.10 -1.12 -0.65 0.00 0.00 175.02 174.37 1wbx s SER 55 N -1.79 1.91 0.07 1.11 0.01 -0.93 -5.01 113.70 109.07 1wbx s SER 55 Ca 0.39 -1.45 0.04 0.00 1.31 0.00 0.00 55.95 56.24 1wbx s SER 55 Cb -0.14 0.15 -0.03 0.00 0.21 0.00 0.00 66.02 66.21 1wbx s SER 55 CO 0.19 -0.74 -0.11 0.72 0.41 0.00 0.00 173.24 173.71 1wbx s PHE 56 N -3.49 1.02 0.58 2.43 -0.12 -1.26 -0.83 117.98 116.31 1wbx s PHE 56 Ca 0.35 -0.52 0.02 0.00 -0.05 0.00 0.00 56.93 56.73 1wbx s PHE 56 Cb 0.07 -0.58 0.06 0.00 -0.63 0.00 0.00 43.02 41.94 1wbx s PHE 56 CO 0.15 0.00 0.81 -1.54 -0.05 0.00 0.00 175.22 174.59 1wbx s SER 57 N -1.89 5.08 0.63 1.98 1.04 0.28 -4.96 113.70 115.87 1wbx s SER 57 Ca -0.02 -0.21 0.33 0.00 0.48 0.00 0.00 55.95 56.53 1wbx s SER 57 Cb -0.08 -0.55 1.83 0.00 0.10 0.00 0.00 66.02 67.33 1wbx s SER 57 CO 0.01 -1.29 2.11 0.11 0.98 0.00 0.00 173.24 175.16 1wbx h LYS 58 N -0.00 0.00 -0.23 4.02 1.57 -2.02 0.15 116.57 120.05 1wbx h LYS 58 Ca -0.39 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.39 1wbx h LYS 58 Cb 1.29 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.60 1wbx h LYS 58 CO 0.48 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.96 1wbx n ASP 59 N -3.37 1.39 0.00 0.86 5.68 -1.26 -4.91 116.55 114.94 1wbx n ASP 59 Ca -0.00 -1.89 0.00 0.00 -0.50 0.00 0.00 54.79 52.40 1wbx n ASP 59 Cb 0.29 -0.15 0.00 0.00 -1.14 0.00 0.00 41.12 40.12 1wbx n ASP 59 CO 0.00 0.00 0.00 0.79 -1.33 0.00 0.00 177.20 176.66 1wbx n TRP 60 N 0.22 0.00 -2.65 2.11 7.02 0.51 -5.03 117.44 119.61 1wbx n TRP 60 Ca 0.11 0.00 -0.34 0.00 -1.02 0.00 0.00 57.50 56.26 1wbx n TRP 60 Cb 0.24 0.00 -0.05 0.00 -2.42 0.00 0.00 31.31 29.08 1wbx n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1wbx s SER 61 N -2.65 6.59 0.42 -0.99 1.04 -1.25 -4.65 113.70 112.22 1wbx s SER 61 Ca 0.00 1.82 -0.04 0.00 0.48 0.00 0.00 55.95 58.21 1wbx s SER 61 Cb 0.00 -2.55 -0.04 0.00 0.10 0.00 0.00 66.02 63.53 1wbx s SER 61 CO 0.00 -0.61 0.71 -0.36 0.98 0.00 0.00 173.24 173.96 1wbx s PHE 62 N -2.08 3.53 0.03 5.02 0.40 -0.50 -0.56 117.98 123.83 1wbx s PHE 62 Ca 0.65 0.71 -0.19 0.00 -0.60 0.00 0.00 56.93 57.51 1wbx s PHE 62 Cb -0.13 -2.20 0.04 0.00 0.51 0.00 0.00 43.02 41.23 1wbx s PHE 62 CO 0.17 -0.12 0.42 1.52 0.70 0.00 0.00 175.22 177.91 1wbx s TYR 63 N -2.54 -0.28 -0.04 0.36 1.13 -0.01 -2.45 117.35 113.53 1wbx s TYR 63 Ca 0.46 0.30 -0.26 0.00 -1.41 0.00 0.00 57.07 56.16 1wbx s TYR 63 Cb -0.10 0.21 0.06 0.00 -1.10 0.00 0.00 41.96 41.03 1wbx s TYR 63 CO 0.40 -0.55 0.57 -1.50 -2.51 0.00 0.00 175.55 171.97 1wbx s ILE 64 N -2.19 0.02 -0.16 -3.49 2.07 -0.55 -2.19 121.20 114.70 1wbx s ILE 64 Ca -0.07 -0.14 0.01 0.00 -1.41 0.00 0.00 60.65 59.05 1wbx s ILE 64 Cb -0.01 -0.89 0.02 0.00 0.13 0.00 0.00 42.46 41.70 1wbx s ILE 64 CO -0.00 -0.07 -0.19 -0.22 -1.91 0.00 0.00 174.94 172.54 1wbx s LEU 65 N -1.25 2.04 -0.03 8.50 2.96 -1.26 -1.25 118.68 128.39 1wbx s LEU 65 Ca -0.12 -0.61 -0.02 0.00 -0.22 0.00 0.00 54.13 53.17 1wbx s LEU 65 Cb -0.01 -1.41 -0.04 0.00 0.50 0.00 0.00 46.19 45.23 1wbx s LEU 65 CO 0.08 0.01 0.12 0.00 -1.32 0.00 0.00 176.35 175.24 1wbx s ALA 66 N 1.21 3.76 0.02 5.97 0.00 0.16 -0.30 121.76 132.57 1wbx s ALA 66 Ca 0.02 -0.79 -0.22 0.00 0.00 0.00 0.00 51.96 50.97 1wbx s ALA 66 Cb -0.14 -1.75 0.05 0.00 0.00 0.00 0.00 23.12 21.28 1wbx s ALA 66 CO -0.10 0.70 0.49 -3.38 0.00 0.00 0.00 175.76 173.47 1wbx s HIS 67 N -1.21 -0.39 0.04 0.00 -3.43 -0.19 0.14 115.29 110.24 1wbx s HIS 67 Ca 0.23 0.51 -0.21 0.00 -0.80 0.00 0.00 55.06 54.79 1wbx s HIS 67 Cb -0.12 0.29 0.05 0.00 -1.43 0.00 0.00 32.58 31.36 1wbx s HIS 67 CO 0.14 -0.58 0.48 -0.08 -2.00 0.00 0.00 174.74 172.70 1wbx s THR 68 N -2.04 0.04 0.32 -5.38 -1.32 -0.57 -0.47 115.64 106.22 1wbx s THR 68 Ca -0.08 -0.31 -0.29 0.00 -1.21 0.00 0.00 61.69 59.80 1wbx s THR 68 Cb -0.01 -0.96 -0.10 0.00 -1.51 0.00 0.00 72.50 69.92 1wbx s THR 68 CO 0.01 -0.17 1.22 -1.61 -2.21 0.00 0.00 174.62 171.86 1wbx s GLU 69 N -2.39 4.42 0.11 7.08 2.02 -1.26 -0.10 118.70 128.58 1wbx s GLU 69 Ca -0.06 2.04 -0.15 0.00 0.02 0.00 0.00 54.97 56.83 1wbx s GLU 69 Cb -0.01 -3.07 0.03 0.00 0.10 0.00 0.00 34.13 31.18 1wbx s GLU 69 CO -0.01 -0.07 0.36 -0.59 0.02 0.00 0.00 175.26 174.97 1wbx s PHE 70 N -1.17 -0.14 -0.26 1.61 -0.71 -0.69 -4.82 117.98 111.80 1wbx s PHE 70 Ca 0.48 -0.17 0.02 0.00 -1.04 0.00 0.00 56.93 56.21 1wbx s PHE 70 Cb -0.36 0.19 0.05 0.00 -1.21 0.00 0.00 43.02 41.69 1wbx s PHE 70 CO 0.48 -0.66 -0.10 0.99 -1.34 0.00 0.00 175.22 174.59 1wbx s THR 71 N -3.69 2.34 0.40 -4.49 2.01 -1.26 -0.26 115.64 110.68 1wbx s THR 71 Ca 0.03 -1.46 -0.27 0.00 0.31 0.00 0.00 61.69 60.30 1wbx s THR 71 Cb 0.02 -2.31 -0.09 0.00 0.01 0.00 0.00 72.50 70.13 1wbx s THR 71 CO -0.11 0.05 1.33 -2.16 -0.69 0.00 0.00 174.62 173.04 1wbx s PRO 72 N 1.16 4.01 0.30 4.92 0.04 -1.26 -4.82 135.00 139.36 1wbx s PRO 72 Ca -0.06 2.22 0.04 0.00 0.04 0.00 0.00 61.00 63.24 1wbx s PRO 72 Cb -0.19 -2.81 -0.03 0.00 0.04 0.00 0.00 34.50 31.50 1wbx s PRO 72 CO -0.05 -0.48 0.20 0.95 0.04 0.00 0.00 177.00 177.66 1wbx s THR 73 N -1.23 0.14 0.25 1.26 -4.23 -1.26 -0.61 115.64 109.96 1wbx s THR 73 Ca 0.56 -2.00 0.01 0.00 -1.18 0.00 0.00 61.69 59.08 1wbx s THR 73 Cb -0.39 -2.49 0.01 0.00 1.34 0.00 0.00 72.50 70.97 1wbx s THR 73 CO 0.51 0.00 1.63 -0.08 -0.54 0.00 0.00 174.62 176.15 1wbx h GLU 74 N 2.24 0.46 0.00 3.99 4.81 -1.97 -3.36 114.58 120.74 1wbx h GLU 74 Ca -0.31 -0.22 0.00 0.00 -0.13 0.00 0.00 59.36 58.70 1wbx h GLU 74 Cb 1.24 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.62 1wbx h GLU 74 CO 0.46 0.78 -0.62 0.25 -0.73 0.00 0.00 179.01 179.14 1wbx n THR 75 N -4.03 0.00 -2.61 0.32 -2.24 -1.26 -5.00 114.28 99.46 1wbx n THR 75 Ca -0.01 -0.29 -0.40 0.00 -2.27 0.00 0.00 64.05 61.08 1wbx n THR 75 Cb 0.50 0.79 -0.05 0.00 -2.10 0.00 0.00 70.33 69.46 1wbx n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1wbx s ASP 76 N -1.97 7.45 0.06 3.42 1.01 -1.26 -5.05 116.67 120.34 1wbx s ASP 76 Ca 0.01 2.11 0.02 0.00 0.71 0.00 0.00 52.55 55.40 1wbx s ASP 76 Cb 0.05 -2.62 -0.04 0.00 1.01 0.00 0.00 42.92 41.32 1wbx s ASP 76 CO 0.26 0.00 0.10 0.42 0.21 0.00 0.00 175.17 176.16 1wbx s THR 77 N -1.16 4.68 0.02 -1.27 -4.23 -1.26 -4.74 115.64 107.68 1wbx s THR 77 Ca 0.43 -0.65 0.05 0.00 -1.18 0.00 0.00 61.69 60.33 1wbx s THR 77 Cb -0.29 -3.24 -0.02 0.00 1.34 0.00 0.00 72.50 70.29 1wbx s THR 77 CO 0.37 0.17 -0.14 -0.31 -0.54 0.00 0.00 174.62 174.17 1wbx s TYR 78 N -1.37 1.21 0.21 3.99 1.51 -1.26 -1.10 117.35 120.55 1wbx s TYR 78 Ca 0.29 -0.30 -0.15 0.00 -1.01 0.00 0.00 57.07 55.90 1wbx s TYR 78 Cb -0.12 -0.74 0.01 0.00 -0.11 0.00 0.00 41.96 41.00 1wbx s TYR 78 CO 0.21 0.01 0.48 0.00 -1.11 0.00 0.00 175.55 175.15 1wbx s ALA 79 N -0.64 -0.58 -0.10 3.71 0.00 -0.72 -0.07 121.76 123.37 1wbx s ALA 79 Ca 0.03 -0.55 0.04 0.00 0.00 0.00 0.00 51.96 51.47 1wbx s ALA 79 Cb -0.07 0.92 0.00 0.00 0.00 0.00 0.00 23.12 23.98 1wbx s ALA 79 CO 0.01 -0.81 -0.22 0.00 0.00 0.00 0.00 175.76 174.73 1wbx s ARG 81 N 0.42 3.50 -0.11 0.00 3.52 0.79 -1.00 118.95 126.06 1wbx s ARG 81 Ca -0.18 -0.61 0.03 0.00 -0.13 0.00 0.00 55.73 54.85 1wbx s ARG 81 Cb -0.18 -2.82 0.01 0.00 -1.56 0.00 0.00 34.95 30.40 1wbx s ARG 81 CO 0.08 0.14 -0.20 0.08 -0.81 0.00 0.00 175.30 174.58 1wbx s VAL 82 N 0.58 1.85 -0.21 7.11 1.01 0.73 -0.69 120.40 130.79 1wbx s VAL 82 Ca -0.05 -0.88 -0.04 0.00 0.00 0.00 0.00 61.98 61.01 1wbx s VAL 82 Cb -0.15 -1.63 -0.01 0.00 0.00 0.00 0.00 36.38 34.59 1wbx s VAL 82 CO 0.03 0.51 -0.03 -0.75 0.00 0.00 0.00 175.10 174.86 1wbx s LYS 83 N 0.63 3.46 -0.04 2.72 2.20 -0.07 -0.56 119.74 128.08 1wbx s LYS 83 Ca -0.13 -0.59 -0.11 0.00 -0.36 0.00 0.00 55.97 54.77 1wbx s LYS 83 Cb -0.16 -3.01 0.02 0.00 -1.51 0.00 0.00 37.83 33.17 1wbx s LYS 83 CO 0.03 -0.10 0.26 -1.58 -0.36 0.00 0.00 175.35 173.61 1wbx s HIS 84 N 1.24 -0.17 0.54 4.03 2.46 -1.26 -1.78 115.29 120.34 1wbx s HIS 84 Ca 0.03 0.34 0.24 0.00 0.47 0.00 0.00 55.06 56.13 1wbx s HIS 84 Cb -0.14 0.07 1.55 0.00 -0.13 0.00 0.00 32.58 33.92 1wbx s HIS 84 CO -0.01 -0.29 2.19 -0.44 -2.47 0.00 0.00 174.74 173.73 1wbx h ASP 85 N 4.57 0.00 0.00 9.88 3.32 -1.94 0.25 116.42 132.50 1wbx h ASP 85 Ca -0.29 0.00 0.00 0.00 0.02 0.00 0.00 57.03 56.76 1wbx h ASP 85 Cb 1.19 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.74 1wbx h ASP 85 CO 0.38 0.02 0.02 0.77 -1.72 0.00 0.00 179.24 178.71 1wbx h SER 86 N 0.00 0.00 -4.09 6.45 4.64 -1.87 -3.42 113.55 115.25 1wbx h SER 86 Ca -0.00 0.00 -0.65 0.00 -0.47 0.00 0.00 61.79 60.67 1wbx h SER 86 Cb 0.04 0.00 -0.31 0.00 -0.31 0.00 0.00 62.40 61.82 1wbx h SER 86 CO 0.00 0.00 -0.87 -0.04 -0.87 0.00 0.00 176.83 175.05 1wbx s MET 87 N -3.74 2.24 0.25 4.77 -1.94 0.07 -4.86 119.30 116.08 1wbx s MET 87 Ca -0.03 -0.82 -0.01 0.00 -1.71 0.00 0.00 55.69 53.12 1wbx s MET 87 Cb 0.08 -1.95 0.30 0.00 2.01 0.00 0.00 34.83 35.27 1wbx s MET 87 CO 0.26 0.37 1.68 0.00 -0.01 0.00 0.00 175.02 177.33 1wbx h ALA 88 N 6.00 1.00 -2.91 3.03 0.00 -1.83 -3.43 119.26 121.12 1wbx h ALA 88 Ca -0.34 -0.35 -0.42 0.00 0.00 0.00 0.00 54.91 53.80 1wbx h ALA 88 Cb 1.17 -0.14 -0.18 0.00 0.00 0.00 0.00 17.79 18.63 1wbx h ALA 88 CO 0.47 0.59 -0.76 -1.83 0.00 0.00 0.00 179.25 177.72 1wbx s GLU 89 N -4.59 1.03 0.47 0.00 -1.05 -1.26 -5.10 118.70 108.19 1wbx s GLU 89 Ca -0.08 -1.24 -0.24 0.00 -0.15 0.00 0.00 54.97 53.26 1wbx s GLU 89 Cb 0.13 -0.92 -0.08 0.00 -0.44 0.00 0.00 34.13 32.82 1wbx s GLU 89 CO 0.81 0.18 1.27 -2.30 0.95 0.00 0.00 175.26 176.17 1wbx n PRO 90 N 0.54 1.81 -3.95 -4.83 -0.02 -1.26 -4.86 135.00 122.42 1wbx n PRO 90 Ca -0.15 0.65 -0.35 0.00 -2.02 0.00 0.00 63.50 61.62 1wbx n PRO 90 Cb 0.57 -2.42 -0.12 0.00 -0.02 0.00 0.00 33.50 31.51 1wbx n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1wbx s LYS 91 N -2.41 3.76 -0.20 -0.52 2.47 0.27 -4.90 119.74 118.21 1wbx s LYS 91 Ca 0.64 -0.44 -0.06 0.00 -1.56 0.00 0.00 55.97 54.55 1wbx s LYS 91 Cb -0.48 -3.22 -0.03 0.00 -1.46 0.00 0.00 37.83 32.65 1wbx s LYS 91 CO 0.55 0.03 0.03 0.99 0.16 0.00 0.00 175.35 177.11 1wbx s THR 92 N 1.01 4.30 -0.13 3.43 2.01 -1.26 -0.19 115.64 124.80 1wbx s THR 92 Ca 0.03 -0.20 0.02 0.00 0.31 0.00 0.00 61.69 61.85 1wbx s THR 92 Cb -0.14 -2.94 0.01 0.00 0.01 0.00 0.00 72.50 69.44 1wbx s THR 92 CO 0.03 0.43 -0.19 -0.69 -0.69 0.00 0.00 174.62 173.51 1wbx s VAL 93 N 0.79 1.81 0.32 3.82 1.01 -0.17 -4.97 120.40 123.01 1wbx s VAL 93 Ca 0.02 -0.83 -0.22 0.00 0.00 0.00 0.00 61.98 60.95 1wbx s VAL 93 Cb -0.14 -1.63 -0.10 0.00 0.00 0.00 0.00 36.38 34.52 1wbx s VAL 93 CO 0.02 0.50 0.87 -0.31 0.00 0.00 0.00 175.10 176.18 1wbx s TYR 94 N 0.96 3.56 0.07 5.22 1.51 -1.26 -0.89 117.35 126.52 1wbx s TYR 94 Ca -0.05 1.59 -0.31 0.00 -1.01 0.00 0.00 57.07 57.29 1wbx s TYR 94 Cb -0.15 -2.79 -0.06 0.00 -0.11 0.00 0.00 41.96 38.85 1wbx s TYR 94 CO -0.03 0.16 1.26 -0.46 -1.11 0.00 0.00 175.55 175.37 1wbx s TRP 95 N -1.76 3.35 -0.24 2.71 -0.00 0.91 -4.85 118.94 119.06 1wbx s TRP 95 Ca 0.51 1.18 0.02 0.00 -0.00 0.00 0.00 56.10 57.82 1wbx s TRP 95 Cb -0.15 -3.50 0.05 0.00 -0.00 0.00 0.00 33.47 29.87 1wbx s TRP 95 CO 0.20 -1.63 -0.13 0.34 -0.00 0.00 0.00 176.95 175.73 1wbx s ASP 96 N 1.12 4.11 0.41 5.86 3.68 -1.26 -4.76 116.67 125.84 1wbx s ASP 96 Ca 0.60 -1.21 0.27 0.00 2.13 0.00 0.00 52.55 54.34 1wbx s ASP 96 Cb -0.31 -1.53 1.45 0.00 -1.45 0.00 0.00 42.92 41.08 1wbx s ASP 96 CO 0.29 -0.14 1.81 0.08 0.13 0.00 0.00 175.17 177.34 1wbx h ARG 97 N 7.81 0.00 -0.06 4.34 0.11 -1.94 -1.54 114.38 123.10 1wbx h ARG 97 Ca -0.26 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.82 1wbx h ARG 97 Cb 1.07 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.15 1wbx h ARG 97 CO 0.51 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.33 1wbx n ASP 98 N -2.45 0.82 0.00 0.08 8.00 -1.26 -4.94 116.55 116.80 1wbx n ASP 98 Ca -0.02 -1.46 0.00 0.00 0.71 0.00 0.00 54.79 54.02 1wbx n ASP 98 Cb 0.08 -0.04 0.00 0.00 -0.02 0.00 0.00 41.12 41.14 1wbx n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04