#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wby s GLN 2 N 0.00 0.63 -0.08 9.51 -0.21 -1.26 -4.73 119.66 123.51 1wby s GLN 2 Ca 0.00 -0.70 0.05 0.00 0.02 0.00 0.00 55.36 54.73 1wby s GLN 2 Cb 0.00 -0.51 -0.00 0.00 1.00 0.00 0.00 33.01 33.50 1wby s GLN 2 CO 0.00 0.11 -0.24 0.15 -2.12 0.00 0.00 175.29 173.20 1wby s LYS 3 N -1.30 2.79 -0.05 2.91 1.02 0.29 -4.92 119.74 120.48 1wby s LYS 3 Ca -0.05 -0.86 -0.30 0.00 0.02 0.00 0.00 55.97 54.78 1wby s LYS 3 Cb -0.08 -2.19 -0.03 0.00 -0.52 0.00 0.00 37.83 35.01 1wby s LYS 3 CO 0.01 0.25 1.08 0.99 -0.92 0.00 0.00 175.35 176.75 1wby s THR 4 N 0.17 4.56 0.40 2.17 2.01 -1.26 -2.90 115.64 120.80 1wby s THR 4 Ca -0.13 1.85 -0.26 0.00 0.31 0.00 0.00 61.69 63.46 1wby s THR 4 Cb -0.16 -4.19 -0.10 0.00 0.01 0.00 0.00 72.50 68.06 1wby s THR 4 CO 0.07 0.05 1.25 -0.81 -0.69 0.00 0.00 174.62 174.49 1wby n PRO 5 N 4.70 1.92 -3.67 4.92 -0.04 -1.26 -4.47 135.00 137.10 1wby n PRO 5 Ca 0.09 0.68 -0.34 0.00 -0.04 0.00 0.00 63.50 63.89 1wby n PRO 5 Cb 0.48 -2.34 -0.05 0.00 -0.04 0.00 0.00 33.50 31.55 1wby n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1wby s GLN 6 N -2.12 3.65 -0.06 0.54 -0.21 -0.29 -4.94 119.66 116.23 1wby s GLN 6 Ca 0.60 0.00 -0.00 0.00 0.02 0.00 0.00 55.36 55.98 1wby s GLN 6 Cb -0.52 -2.98 0.03 0.00 1.00 0.00 0.00 33.01 30.53 1wby s GLN 6 CO 0.59 0.56 -0.01 0.42 -2.12 0.00 0.00 175.29 174.73 1wby s ILE 7 N -1.45 0.40 -0.08 1.08 1.01 -1.26 -1.44 121.20 119.46 1wby s ILE 7 Ca 0.34 0.04 0.03 0.00 0.00 0.00 0.00 60.65 61.06 1wby s ILE 7 Cb -0.13 -0.50 -0.01 0.00 0.01 0.00 0.00 42.46 41.82 1wby s ILE 7 CO 0.20 0.23 -0.19 -1.10 0.00 0.00 0.00 174.94 174.08 1wby s GLN 8 N 1.51 2.85 -0.12 2.79 -0.21 -0.64 -4.97 119.66 120.87 1wby s GLN 8 Ca -0.02 -0.79 0.02 0.00 0.02 0.00 0.00 55.36 54.58 1wby s GLN 8 Cb -0.13 -2.36 -0.01 0.00 1.00 0.00 0.00 33.01 31.51 1wby s GLN 8 CO -0.03 0.36 -0.19 0.08 -2.12 0.00 0.00 175.29 173.39 1wby s VAL 9 N -0.07 2.51 -0.13 1.09 1.01 -1.26 -0.71 120.40 122.85 1wby s VAL 9 Ca -0.05 -0.85 -0.31 0.00 0.00 0.00 0.00 61.98 60.77 1wby s VAL 9 Cb -0.14 -2.01 0.13 0.00 0.00 0.00 0.00 36.38 34.35 1wby s VAL 9 CO 0.04 0.54 1.03 -0.72 0.00 0.00 0.00 175.10 175.99 1wby s TYR 10 N 0.40 -0.29 0.30 5.22 1.13 -0.77 -4.55 117.35 118.79 1wby s TYR 10 Ca -0.14 0.36 -0.02 0.00 -1.41 0.00 0.00 57.07 55.86 1wby s TYR 10 Cb -0.17 0.49 -0.04 0.00 -1.10 0.00 0.00 41.96 41.14 1wby s TYR 10 CO 0.06 -0.35 0.53 -1.54 -2.51 0.00 0.00 175.55 171.74 1wby s SER 11 N -1.71 6.37 0.13 -0.18 1.04 -1.26 0.10 113.70 118.19 1wby s SER 11 Ca 0.03 0.56 -0.15 0.00 0.48 0.00 0.00 55.95 56.87 1wby s SER 11 Cb -0.01 -2.08 -0.01 0.00 0.10 0.00 0.00 66.02 64.02 1wby s SER 11 CO -0.03 -0.22 1.62 -0.09 0.98 0.00 0.00 173.24 175.50 1wby h ARG 12 N 1.33 0.66 -6.35 4.02 2.43 -0.87 -3.45 114.38 112.15 1wby h ARG 12 Ca -0.49 -0.17 -0.60 0.00 -0.81 0.00 0.00 59.98 57.92 1wby h ARG 12 Cb 1.20 -0.08 -0.12 0.00 -0.42 0.00 0.00 29.97 30.55 1wby h ARG 12 CO 0.64 0.69 -0.68 -1.01 -1.51 0.00 0.00 179.97 178.10 1wby s HIS 13 N -5.25 2.72 0.31 2.20 3.76 -1.26 -5.04 115.29 112.73 1wby s HIS 13 Ca -0.13 -0.19 -0.29 0.00 -0.15 0.00 0.00 55.06 54.29 1wby s HIS 13 Cb 0.10 -1.29 -0.11 0.00 1.11 0.00 0.00 32.58 32.38 1wby s HIS 13 CO 0.77 0.54 1.56 -2.14 -0.85 0.00 0.00 174.74 174.62 1wby s PRO 14 N -3.07 4.13 0.19 8.40 0.02 -1.26 -4.91 135.00 138.50 1wby s PRO 14 Ca 0.27 2.56 -0.30 0.00 0.02 0.00 0.00 61.00 63.56 1wby s PRO 14 Cb -0.08 -3.01 -0.08 0.00 0.02 0.00 0.00 34.50 31.34 1wby s PRO 14 CO 0.17 -0.59 0.94 -1.25 -0.33 0.00 0.00 177.00 175.94 1wby s PRO 15 N -0.93 4.79 -0.07 5.54 0.04 -1.26 -5.05 135.00 138.06 1wby s PRO 15 Ca 0.60 1.46 -0.00 0.00 0.04 0.00 0.00 61.00 63.09 1wby s PRO 15 Cb -0.47 -3.31 0.03 0.00 0.04 0.00 0.00 34.50 30.78 1wby s PRO 15 CO 0.52 0.42 -0.02 -1.21 0.04 0.00 0.00 177.00 176.75 1wby s GLU 16 N -0.79 0.79 0.05 4.56 2.02 -1.26 -5.11 118.70 118.96 1wby s GLU 16 Ca 0.43 -0.01 -0.35 0.00 0.02 0.00 0.00 54.97 55.06 1wby s GLU 16 Cb -0.25 -1.00 -0.14 0.00 0.10 0.00 0.00 34.13 32.84 1wby s GLU 16 CO 0.31 -0.22 1.61 0.09 0.02 0.00 0.00 175.26 177.06 1wby n ASN 17 N 4.74 2.78 0.00 -0.19 3.02 -1.26 -1.36 115.26 123.00 1wby n ASN 17 Ca -0.14 1.07 0.00 0.00 -0.03 0.00 0.00 54.58 55.48 1wby n ASN 17 Cb 0.50 -1.34 0.00 0.00 -0.61 0.00 0.00 39.78 38.34 1wby n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wby n GLY 18 N 3.50 1.73 3.63 7.41 0.00 -0.09 -4.99 105.19 116.38 1wby n GLY 18 Ca 0.19 0.00 -0.38 0.00 0.00 0.00 0.00 46.02 45.83 1wby n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1wby s LYS 19 N -0.76 4.04 0.39 1.61 2.36 -0.47 -4.97 119.74 121.95 1wby s LYS 19 Ca 0.00 -0.08 -0.26 0.00 -2.55 0.00 0.00 55.97 53.08 1wby s LYS 19 Cb 0.00 -3.61 -0.11 0.00 -1.05 0.00 0.00 37.83 33.06 1wby s LYS 19 CO 0.00 -0.13 1.24 -2.30 1.55 0.00 0.00 175.35 175.70 1wby n PRO 20 N 4.87 1.91 -2.33 4.03 -0.02 -1.26 -4.13 135.00 138.07 1wby n PRO 20 Ca -0.11 0.68 -0.05 0.00 -2.02 0.00 0.00 63.50 62.00 1wby n PRO 20 Cb 0.51 -2.30 -0.01 0.00 -0.02 0.00 0.00 33.50 31.68 1wby n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1wby n ASN 21 N 0.48 -0.52 -4.13 2.55 2.85 0.19 -4.97 115.26 111.71 1wby n ASN 21 Ca 0.06 -1.64 -0.30 0.00 -0.11 0.00 0.00 54.58 52.60 1wby n ASN 21 Cb 0.38 0.95 -0.17 0.00 1.24 0.00 0.00 39.78 42.18 1wby n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1wby s ILE 22 N -2.59 1.73 -0.16 -1.44 -1.09 -1.26 -1.86 121.20 114.54 1wby s ILE 22 Ca 0.09 -0.81 -0.13 0.00 -2.23 0.00 0.00 60.65 57.58 1wby s ILE 22 Cb -0.01 -1.54 -0.05 0.00 -1.58 0.00 0.00 42.46 39.29 1wby s ILE 22 CO 0.07 0.49 0.26 -0.22 -1.23 0.00 0.00 174.94 174.30 1wby s LEU 23 N 0.69 4.25 -0.05 2.97 2.96 0.02 -0.09 118.68 129.43 1wby s LEU 23 Ca -0.12 0.47 0.00 0.00 -0.22 0.00 0.00 54.13 54.26 1wby s LEU 23 Cb -0.16 -2.31 -0.03 0.00 0.50 0.00 0.00 46.19 44.18 1wby s LEU 23 CO 0.03 0.14 -0.03 0.20 -1.32 0.00 0.00 176.35 175.36 1wby s ASN 24 N 0.31 4.93 -0.23 3.68 0.01 0.12 -1.77 114.94 121.98 1wby s ASN 24 Ca 0.15 0.02 -0.01 0.00 -0.71 0.00 0.00 52.86 52.32 1wby s ASN 24 Cb -0.13 -1.29 0.07 0.00 0.41 0.00 0.00 41.25 40.31 1wby s ASN 24 CO 0.03 0.34 -0.00 0.00 -1.51 0.00 0.00 177.10 175.96 1wby s TYR 26 N 1.56 3.19 -0.22 0.00 5.04 0.11 -1.09 117.35 125.96 1wby s TYR 26 Ca -0.02 -1.36 -0.03 0.00 -2.44 0.00 0.00 57.07 53.23 1wby s TYR 26 Cb -0.18 -2.22 0.00 0.00 0.35 0.00 0.00 41.96 39.91 1wby s TYR 26 CO -0.09 -0.69 -0.08 0.08 -1.34 0.00 0.00 175.55 173.43 1wby s VAL 27 N 1.40 3.06 0.43 3.14 1.01 -0.13 -1.62 120.40 127.68 1wby s VAL 27 Ca -0.01 -0.64 0.04 0.00 0.00 0.00 0.00 61.98 61.37 1wby s VAL 27 Cb -0.18 -2.39 -0.02 0.00 0.00 0.00 0.00 36.38 33.78 1wby s VAL 27 CO 0.01 0.42 0.12 0.42 0.00 0.00 0.00 175.10 176.08 1wby s THR 28 N 1.43 0.62 -1.62 3.92 -4.23 -0.52 -1.05 115.64 114.18 1wby s THR 28 Ca 0.05 -2.00 -0.03 0.00 -1.18 0.00 0.00 61.69 58.53 1wby s THR 28 Cb -0.14 -2.30 0.00 0.00 1.34 0.00 0.00 72.50 71.40 1wby s THR 28 CO -0.05 0.00 0.38 0.00 -0.54 0.00 0.00 174.62 174.40 1wby n GLN 29 N -0.97 -3.64 -4.50 3.99 3.00 -0.94 -1.14 117.38 113.19 1wby n GLN 29 Ca -0.07 0.93 -0.29 0.00 -0.01 0.00 0.00 57.00 57.56 1wby n GLN 29 Cb 0.65 -5.69 -0.13 0.00 0.00 0.00 0.00 30.24 25.07 1wby n GLN 29 CO 0.00 0.00 0.00 -0.59 0.00 0.00 0.00 177.06 176.47 1wby s PHE 30 N -3.12 2.38 -0.17 1.08 -0.12 -1.19 -4.03 117.98 112.80 1wby s PHE 30 Ca 0.19 -0.35 -0.14 0.00 -0.05 0.00 0.00 56.93 56.57 1wby s PHE 30 Cb -0.08 -1.32 0.05 0.00 -0.63 0.00 0.00 43.02 41.04 1wby s PHE 30 CO 0.23 0.30 0.45 -1.58 -0.05 0.00 0.00 175.22 174.57 1wby s HIS 31 N -1.02 -0.54 0.95 3.49 2.46 -1.14 -1.42 115.29 118.07 1wby s HIS 31 Ca 0.14 1.25 -0.14 0.00 0.47 0.00 0.00 55.06 56.79 1wby s HIS 31 Cb -0.10 0.20 0.16 0.00 -0.13 0.00 0.00 32.58 32.72 1wby s HIS 31 CO 0.06 -0.27 1.18 -1.25 -2.47 0.00 0.00 174.74 171.99 1wby s PRO 32 N 0.53 0.82 0.37 2.88 0.04 -1.26 -0.54 135.00 137.84 1wby s PRO 32 Ca -0.02 0.08 0.08 0.00 0.04 0.00 0.00 61.00 61.18 1wby s PRO 32 Cb -0.04 -1.82 0.81 0.00 0.04 0.00 0.00 34.50 33.48 1wby s PRO 32 CO -0.03 -2.37 1.93 -1.00 0.04 0.00 0.00 177.00 175.56 1wby h PRO 33 N -1.62 0.67 -6.63 0.56 0.13 -2.00 -3.43 132.00 119.68 1wby h PRO 33 Ca -0.48 -0.04 -0.54 0.00 -0.87 0.00 0.00 66.00 64.07 1wby h PRO 33 Cb 1.31 -0.15 0.06 0.00 0.13 0.00 0.00 31.00 32.35 1wby h PRO 33 CO 0.54 0.44 0.95 1.58 -0.23 0.00 0.00 178.00 181.28 1wby n HIS 34 N -4.50 2.64 -3.55 1.56 -0.00 -1.26 -4.98 115.22 105.13 1wby n HIS 34 Ca 0.13 0.11 -0.17 0.00 0.46 0.00 0.00 57.72 58.26 1wby n HIS 34 Cb 0.34 -2.64 -0.06 0.00 -0.12 0.00 0.00 29.99 27.52 1wby n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1wby s ILE 35 N 1.02 0.01 -0.11 3.57 2.07 -1.26 -4.74 121.20 121.75 1wby s ILE 35 Ca 0.75 -0.07 0.02 0.00 -1.41 0.00 0.00 60.65 59.94 1wby s ILE 35 Cb -0.55 -0.95 0.01 0.00 0.13 0.00 0.00 42.46 41.10 1wby s ILE 35 CO 0.35 -0.04 -0.16 -1.61 -1.91 0.00 0.00 174.94 171.57 1wby s GLU 36 N -1.42 2.34 -0.09 3.50 2.02 -0.88 -5.02 118.70 119.14 1wby s GLU 36 Ca -0.10 -0.61 0.02 0.00 0.02 0.00 0.00 54.97 54.30 1wby s GLU 36 Cb -0.01 -1.97 0.01 0.00 0.10 0.00 0.00 34.13 32.27 1wby s GLU 36 CO 0.07 -0.05 -0.17 0.42 0.02 0.00 0.00 175.26 175.56 1wby s ILE 37 N 0.94 1.53 0.06 -1.63 1.01 -1.26 -0.63 121.20 121.22 1wby s ILE 37 Ca -0.07 -0.69 0.09 0.00 0.00 0.00 0.00 60.65 59.98 1wby s ILE 37 Cb -0.15 -1.37 -0.03 0.00 0.01 0.00 0.00 42.46 40.92 1wby s ILE 37 CO -0.01 0.44 -0.24 -1.10 0.00 0.00 0.00 174.94 174.03 1wby s GLN 38 N 0.72 1.78 -0.06 2.79 -0.21 0.34 -4.99 119.66 120.02 1wby s GLN 38 Ca -0.12 -1.13 0.00 0.00 0.02 0.00 0.00 55.36 54.13 1wby s GLN 38 Cb -0.16 -2.01 -0.03 0.00 1.00 0.00 0.00 33.01 31.81 1wby s GLN 38 CO 0.03 0.50 -0.04 -1.64 -2.12 0.00 0.00 175.29 172.03 1wby s MET 39 N -1.48 2.82 -0.03 2.91 -1.94 -1.26 -0.11 119.30 120.20 1wby s MET 39 Ca 0.13 -0.52 0.04 0.00 -1.71 0.00 0.00 55.69 53.63 1wby s MET 39 Cb -0.10 -2.66 -0.00 0.00 2.01 0.00 0.00 34.83 34.07 1wby s MET 39 CO 0.04 0.67 -0.15 -0.51 -0.01 0.00 0.00 175.02 175.06 1wby s LEU 40 N -0.97 1.91 -0.19 -0.03 1.43 0.56 -0.52 118.68 120.87 1wby s LEU 40 Ca 0.14 -0.30 -0.02 0.00 -1.03 0.00 0.00 54.13 52.91 1wby s LEU 40 Cb -0.11 -0.84 -0.01 0.00 0.03 0.00 0.00 46.19 45.26 1wby s LEU 40 CO 0.03 0.14 -0.09 -0.75 0.23 0.00 0.00 176.35 175.92 1wby s LYS 41 N -0.01 3.33 -1.60 1.70 2.20 -0.23 -1.75 119.74 123.37 1wby s LYS 41 Ca -0.01 -0.67 -0.16 0.00 -0.36 0.00 0.00 55.97 54.77 1wby s LYS 41 Cb -0.10 -2.85 0.12 0.00 -1.51 0.00 0.00 37.83 33.49 1wby s LYS 41 CO 0.01 -0.09 0.86 0.09 -0.36 0.00 0.00 175.35 175.86 1wby n ASN 42 N 4.43 -4.08 -0.01 1.43 3.02 -0.09 -0.77 115.26 119.20 1wby n ASN 42 Ca -0.19 -0.86 -0.00 0.00 -0.03 0.00 0.00 54.58 53.50 1wby n ASN 42 Cb 0.51 -3.29 -0.00 0.00 -0.61 0.00 0.00 39.78 36.39 1wby n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1wby n GLY 43 N -1.51 0.41 3.32 7.41 0.00 -1.26 -5.02 105.19 108.54 1wby n GLY 43 Ca 0.06 -0.03 -0.33 0.00 0.00 0.00 0.00 46.02 45.71 1wby n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1wby s LYS 44 N -0.48 3.32 0.03 1.61 2.47 0.05 -5.07 119.74 121.68 1wby s LYS 44 Ca 0.00 -0.69 -0.36 0.00 -1.56 0.00 0.00 55.97 53.36 1wby s LYS 44 Cb 0.00 -2.71 -0.15 0.00 -1.46 0.00 0.00 37.83 33.51 1wby s LYS 44 CO 0.00 0.06 1.58 1.17 0.16 0.00 0.00 175.35 178.32 1wby n LYS 45 N 3.98 1.68 -2.73 4.03 4.81 -1.26 -1.07 118.16 127.60 1wby n LYS 45 Ca -0.19 0.61 -0.42 0.00 -0.87 0.00 0.00 58.31 57.44 1wby n LYS 45 Cb 0.52 -2.34 -0.03 0.00 0.02 0.00 0.00 35.03 33.20 1wby n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1wby s ILE 46 N 1.72 4.81 0.03 3.15 1.01 0.32 -4.85 121.20 127.39 1wby s ILE 46 Ca 0.86 1.97 -0.21 0.00 0.00 0.00 0.00 60.65 63.28 1wby s ILE 46 Cb -0.83 -4.28 -0.11 0.00 0.01 0.00 0.00 42.46 37.24 1wby s ILE 46 CO 0.47 0.03 1.24 1.55 0.00 0.00 0.00 174.94 178.24 1wby h PRO 47 N 7.08 -0.72 -5.28 2.79 0.13 -1.92 -3.38 132.00 130.71 1wby h PRO 47 Ca -0.32 0.05 -0.67 0.00 -0.87 0.00 0.00 66.00 64.19 1wby h PRO 47 Cb 1.15 0.16 -0.16 0.00 0.13 0.00 0.00 31.00 32.29 1wby h PRO 47 CO 0.84 -0.48 0.92 0.15 -0.23 0.00 0.00 178.00 179.20 1wby s LYS 48 N -4.50 3.53 -0.22 0.86 1.02 -1.26 -4.96 119.74 114.20 1wby s LYS 48 Ca -0.11 -1.52 -0.02 0.00 0.02 0.00 0.00 55.97 54.34 1wby s LYS 48 Cb 0.01 -4.90 0.01 0.00 -0.52 0.00 0.00 37.83 32.43 1wby s LYS 48 CO 0.33 -1.86 -0.08 0.08 -0.92 0.00 0.00 175.35 172.90 1wby s VAL 49 N 3.29 2.96 0.14 3.17 1.01 -1.26 -4.58 120.40 125.12 1wby s VAL 49 Ca 0.34 -0.75 -0.28 0.00 0.00 0.00 0.00 61.98 61.28 1wby s VAL 49 Cb -0.06 -2.38 -0.07 0.00 0.00 0.00 0.00 36.38 33.88 1wby s VAL 49 CO -0.07 0.37 0.89 -1.61 0.00 0.00 0.00 175.10 174.69 1wby s GLU 50 N 1.39 4.68 -0.19 2.72 0.41 0.62 -4.90 118.70 123.42 1wby s GLU 50 Ca 0.04 1.35 -0.02 0.00 -0.41 0.00 0.00 54.97 55.93 1wby s GLU 50 Cb -0.15 -3.34 -0.00 0.00 -1.78 0.00 0.00 34.13 28.87 1wby s GLU 50 CO -0.06 0.35 -0.10 1.41 -0.49 0.00 0.00 175.26 176.37 1wby s MET 51 N -0.45 3.27 0.93 1.61 1.75 -1.26 -0.99 119.30 124.16 1wby s MET 51 Ca 0.42 -0.69 -0.11 0.00 -1.25 0.00 0.00 55.69 54.06 1wby s MET 51 Cb -0.23 -2.83 0.15 0.00 2.84 0.00 0.00 34.83 34.76 1wby s MET 51 CO 0.29 -0.14 1.11 -1.54 -0.65 0.00 0.00 175.02 174.09 1wby s SER 52 N 1.25 2.93 0.50 1.11 1.04 0.72 -4.99 113.70 116.27 1wby s SER 52 Ca 0.03 1.91 -0.22 0.00 0.48 0.00 0.00 55.95 58.15 1wby s SER 52 Cb -0.14 -2.46 -0.06 0.00 0.10 0.00 0.00 66.02 63.46 1wby s SER 52 CO -0.04 -3.05 1.22 -1.81 0.98 0.00 0.00 173.24 170.53 1wby s ASP 53 N -2.88 5.78 0.23 7.02 1.01 -1.26 -4.69 116.67 121.88 1wby s ASP 53 Ca 0.66 2.43 -0.30 0.00 0.71 0.00 0.00 52.55 56.04 1wby s ASP 53 Cb -0.21 -2.61 -0.09 0.00 1.01 0.00 0.00 42.92 41.02 1wby s ASP 53 CO 0.59 -1.19 1.07 -0.04 0.21 0.00 0.00 175.17 175.80 1wby s MET 54 N -2.87 4.66 0.39 8.23 -1.94 -1.26 -4.74 119.30 121.77 1wby s MET 54 Ca 0.68 1.71 0.03 0.00 -1.71 0.00 0.00 55.69 56.40 1wby s MET 54 Cb -0.32 -3.24 -0.01 0.00 2.01 0.00 0.00 34.83 33.27 1wby s MET 54 CO 0.37 0.21 0.12 0.43 -0.01 0.00 0.00 175.02 176.14 1wby n SER 55 N 1.75 1.41 -3.97 3.03 7.64 -0.69 -5.01 113.62 117.79 1wby n SER 55 Ca 0.00 -3.04 -0.09 0.00 1.01 0.00 0.00 58.87 56.75 1wby n SER 55 Cb 0.46 0.91 -0.10 0.00 -1.01 0.00 0.00 64.21 64.46 1wby n SER 55 CO 0.00 0.00 0.00 0.72 -3.01 0.00 0.00 175.04 172.75 1wby s PHE 56 N -2.96 0.25 0.64 1.43 -0.12 -1.26 -1.05 117.98 114.90 1wby s PHE 56 Ca 0.18 -0.55 0.07 0.00 -0.05 0.00 0.00 56.93 56.58 1wby s PHE 56 Cb 0.01 -0.19 0.11 0.00 -0.63 0.00 0.00 43.02 42.32 1wby s PHE 56 CO 0.12 -0.28 0.88 -1.54 -0.05 0.00 0.00 175.22 174.35 1wby s SER 57 N -1.85 4.78 0.65 1.98 1.04 0.03 -4.95 113.70 115.37 1wby s SER 57 Ca -0.09 -0.77 0.36 0.00 0.48 0.00 0.00 55.95 55.93 1wby s SER 57 Cb -0.04 0.34 2.00 0.00 0.10 0.00 0.00 66.02 68.42 1wby s SER 57 CO -0.03 -1.58 2.18 0.11 0.98 0.00 0.00 173.24 174.90 1wby h LYS 58 N -0.10 0.00 -0.55 4.02 1.57 -2.03 -0.17 116.57 119.32 1wby h LYS 58 Ca -0.30 0.00 0.00 0.00 -1.87 0.00 0.00 60.65 58.48 1wby h LYS 58 Cb 1.28 0.00 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1wby h LYS 58 CO 0.39 0.00 0.00 -0.40 -0.57 0.00 0.00 179.45 178.87 1wby n ASP 59 N -3.24 3.03 0.00 0.86 5.75 -1.26 -4.92 116.55 116.78 1wby n ASP 59 Ca -0.02 -2.11 0.00 0.00 -0.01 0.00 0.00 54.79 52.65 1wby n ASP 59 Cb 0.22 -0.39 0.00 0.00 -1.03 0.00 0.00 41.12 39.91 1wby n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1wby n TRP 60 N 0.92 0.00 -2.45 2.11 7.02 -0.07 -5.02 117.44 119.95 1wby n TRP 60 Ca 0.18 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.29 1wby n TRP 60 Cb 0.52 0.00 -0.03 0.00 -2.42 0.00 0.00 31.31 29.38 1wby n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1wby s SER 61 N -1.65 6.48 0.45 -0.99 1.04 -1.26 -4.61 113.70 113.15 1wby s SER 61 Ca 0.00 2.11 -0.05 0.00 0.48 0.00 0.00 55.95 58.49 1wby s SER 61 Cb 0.00 -2.59 -0.04 0.00 0.10 0.00 0.00 66.02 63.49 1wby s SER 61 CO 0.00 -0.69 0.74 -0.36 0.98 0.00 0.00 173.24 173.90 1wby s PHE 62 N -1.68 3.54 0.00 5.02 0.40 -0.51 -0.79 117.98 123.97 1wby s PHE 62 Ca 0.61 0.75 -0.12 0.00 -0.60 0.00 0.00 56.93 57.57 1wby s PHE 62 Cb -0.23 -2.24 0.02 0.00 0.51 0.00 0.00 43.02 41.08 1wby s PHE 62 CO 0.29 -0.18 0.26 1.52 0.70 0.00 0.00 175.22 177.80 1wby s TYR 63 N -2.62 -0.10 0.01 0.36 1.13 -0.22 -2.21 117.35 113.71 1wby s TYR 63 Ca 0.46 0.10 -0.17 0.00 -1.41 0.00 0.00 57.07 56.05 1wby s TYR 63 Cb -0.10 0.05 0.03 0.00 -1.10 0.00 0.00 41.96 40.84 1wby s TYR 63 CO 0.42 -0.38 0.37 -1.50 -2.51 0.00 0.00 175.55 171.95 1wby s ILE 64 N -1.56 0.06 -0.16 -3.49 2.07 -0.22 -1.71 121.20 116.19 1wby s ILE 64 Ca -0.12 -0.47 0.01 0.00 -1.41 0.00 0.00 60.65 58.65 1wby s ILE 64 Cb -0.05 -0.82 0.03 0.00 0.13 0.00 0.00 42.46 41.75 1wby s ILE 64 CO 0.02 -0.26 -0.14 -0.22 -1.91 0.00 0.00 174.94 172.43 1wby s LEU 65 N -1.67 1.86 0.01 8.50 2.96 -1.26 -0.96 118.68 128.11 1wby s LEU 65 Ca -0.09 -0.59 -0.09 0.00 -0.22 0.00 0.00 54.13 53.14 1wby s LEU 65 Cb -0.03 -1.22 -0.05 0.00 0.50 0.00 0.00 46.19 45.39 1wby s LEU 65 CO 0.01 -0.07 0.31 0.00 -1.32 0.00 0.00 176.35 175.28 1wby s ALA 66 N 1.45 3.80 0.05 5.97 0.00 -0.25 -0.20 121.76 132.58 1wby s ALA 66 Ca 0.04 -0.47 -0.15 0.00 0.00 0.00 0.00 51.96 51.37 1wby s ALA 66 Cb -0.14 -2.16 0.03 0.00 0.00 0.00 0.00 23.12 20.85 1wby s ALA 66 CO -0.10 0.60 0.34 -3.38 0.00 0.00 0.00 175.76 173.21 1wby s HIS 67 N -1.25 -0.16 0.05 0.00 -3.43 -0.16 -0.05 115.29 110.28 1wby s HIS 67 Ca 0.26 0.03 -0.15 0.00 -0.80 0.00 0.00 55.06 54.41 1wby s HIS 67 Cb -0.14 0.14 0.02 0.00 -1.43 0.00 0.00 32.58 31.18 1wby s HIS 67 CO 0.14 -0.54 0.34 -0.08 -2.00 0.00 0.00 174.74 172.60 1wby s THR 68 N -2.64 0.07 0.40 -5.38 -1.32 -0.73 -0.28 115.64 105.78 1wby s THR 68 Ca -0.04 -0.62 -0.26 0.00 -1.21 0.00 0.00 61.69 59.56 1wby s THR 68 Cb -0.01 -0.95 -0.09 0.00 -1.51 0.00 0.00 72.50 69.95 1wby s THR 68 CO -0.04 -0.34 1.27 -1.61 -2.21 0.00 0.00 174.62 171.70 1wby s GLU 69 N -2.58 3.98 0.01 7.08 0.41 -1.26 -0.80 118.70 125.54 1wby s GLU 69 Ca -0.05 2.09 -0.26 0.00 -0.41 0.00 0.00 54.97 56.34 1wby s GLU 69 Cb -0.01 -2.74 0.06 0.00 -1.78 0.00 0.00 34.13 29.67 1wby s GLU 69 CO -0.03 -0.46 0.60 -0.59 -0.49 0.00 0.00 175.26 174.28 1wby s PHE 70 N -1.29 -0.54 -0.27 1.61 -0.71 -0.78 -4.80 117.98 111.20 1wby s PHE 70 Ca 0.57 0.76 -0.00 0.00 -1.04 0.00 0.00 56.93 57.22 1wby s PHE 70 Cb -0.36 0.39 0.05 0.00 -1.21 0.00 0.00 43.02 41.88 1wby s PHE 70 CO 0.47 -0.64 -0.06 0.99 -1.34 0.00 0.00 175.22 174.64 1wby s THR 71 N -1.93 2.67 0.35 -4.49 2.01 -1.26 0.57 115.64 113.56 1wby s THR 71 Ca -0.08 -1.36 -0.28 0.00 0.31 0.00 0.00 61.69 60.29 1wby s THR 71 Cb -0.01 -2.49 -0.10 0.00 0.01 0.00 0.00 72.50 69.92 1wby s THR 71 CO 0.03 0.02 1.26 -2.16 -0.69 0.00 0.00 174.62 173.07 1wby s PRO 72 N 1.22 4.25 0.37 4.92 0.04 -1.26 -4.85 135.00 139.69 1wby s PRO 72 Ca -0.05 2.09 0.05 0.00 0.04 0.00 0.00 61.00 63.13 1wby s PRO 72 Cb -0.19 -2.95 -0.03 0.00 0.04 0.00 0.00 34.50 31.38 1wby s PRO 72 CO -0.04 -0.23 0.18 0.95 0.04 0.00 0.00 177.00 177.90 1wby s THR 73 N -1.22 0.36 0.26 1.26 -4.23 -1.26 -0.92 115.64 109.90 1wby s THR 73 Ca 0.52 -2.00 0.04 0.00 -1.18 0.00 0.00 61.69 59.07 1wby s THR 73 Cb -0.37 -2.40 0.00 0.00 1.34 0.00 0.00 72.50 71.07 1wby s THR 73 CO 0.48 0.00 1.63 -0.08 -0.54 0.00 0.00 174.62 176.11 1wby h GLU 74 N 1.94 0.29 0.00 3.99 4.81 -1.97 -3.37 114.58 120.27 1wby h GLU 74 Ca -0.32 -0.16 -0.20 0.00 -0.13 0.00 0.00 59.36 58.55 1wby h GLU 74 Cb 1.26 0.01 -0.04 0.00 0.63 0.00 0.00 28.75 30.61 1wby h GLU 74 CO 0.49 0.72 -1.80 0.25 -0.73 0.00 0.00 179.01 177.94 1wby n THR 75 N -3.97 0.75 -1.94 0.32 -2.24 -1.26 -5.00 114.28 100.94 1wby n THR 75 Ca -0.02 -0.49 -0.41 0.00 -2.27 0.00 0.00 64.05 60.86 1wby n THR 75 Cb 0.54 -0.61 -0.02 0.00 -2.10 0.00 0.00 70.33 68.14 1wby n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1wby s ASP 76 N -4.38 6.56 0.08 3.42 1.01 -1.26 -5.03 116.67 117.06 1wby s ASP 76 Ca -0.06 2.78 0.02 0.00 0.71 0.00 0.00 52.55 56.00 1wby s ASP 76 Cb 0.04 -2.63 -0.04 0.00 1.01 0.00 0.00 42.92 41.30 1wby s ASP 76 CO 0.49 -0.76 0.15 0.42 0.21 0.00 0.00 175.17 175.68 1wby s THR 77 N -0.22 4.95 0.02 -1.27 -4.23 -1.26 -4.73 115.64 108.90 1wby s THR 77 Ca 0.59 -0.61 0.03 0.00 -1.18 0.00 0.00 61.69 60.52 1wby s THR 77 Cb -0.44 -3.42 -0.01 0.00 1.34 0.00 0.00 72.50 69.97 1wby s THR 77 CO 0.47 0.11 -0.10 -0.31 -0.54 0.00 0.00 174.62 174.25 1wby s TYR 78 N -1.48 0.88 0.14 3.99 1.51 -1.26 -0.91 117.35 120.22 1wby s TYR 78 Ca 0.32 -0.26 -0.15 0.00 -1.01 0.00 0.00 57.07 55.96 1wby s TYR 78 Cb -0.12 -0.55 0.03 0.00 -0.11 0.00 0.00 41.96 41.21 1wby s TYR 78 CO 0.25 -0.01 0.40 0.00 -1.11 0.00 0.00 175.55 175.08 1wby s ALA 79 N -0.59 -0.83 -0.16 3.71 0.00 -0.72 -0.53 121.76 122.65 1wby s ALA 79 Ca 0.01 -0.17 0.01 0.00 0.00 0.00 0.00 51.96 51.80 1wby s ALA 79 Cb -0.06 0.72 0.00 0.00 0.00 0.00 0.00 23.12 23.79 1wby s ALA 79 CO 0.00 -0.66 -0.16 0.00 0.00 0.00 0.00 175.76 174.93 1wby s ARG 81 N 0.93 3.58 -0.21 0.00 3.52 0.84 -0.97 118.95 126.64 1wby s ARG 81 Ca -0.03 -0.53 0.02 0.00 -0.13 0.00 0.00 55.73 55.05 1wby s ARG 81 Cb -0.15 -3.12 0.04 0.00 -1.56 0.00 0.00 34.95 30.16 1wby s ARG 81 CO -0.02 -0.07 -0.15 0.08 -0.81 0.00 0.00 175.30 174.33 1wby s VAL 82 N 1.21 2.00 -0.28 7.11 1.01 0.30 -0.51 120.40 131.24 1wby s VAL 82 Ca 0.03 -1.20 -0.10 0.00 0.00 0.00 0.00 61.98 60.72 1wby s VAL 82 Cb -0.15 -1.97 -0.03 0.00 0.00 0.00 0.00 36.38 34.23 1wby s VAL 82 CO 0.01 0.26 0.15 -0.75 0.00 0.00 0.00 175.10 174.77 1wby s LYS 83 N 1.25 3.70 -0.07 2.72 2.20 0.20 -1.26 119.74 128.47 1wby s LYS 83 Ca -0.01 -0.48 -0.09 0.00 -0.36 0.00 0.00 55.97 55.03 1wby s LYS 83 Cb -0.16 -3.55 0.02 0.00 -1.51 0.00 0.00 37.83 32.63 1wby s LYS 83 CO -0.09 -0.25 0.23 -1.58 -0.36 0.00 0.00 175.35 173.30 1wby s HIS 84 N 1.68 -0.22 0.55 4.03 2.46 -1.26 -2.08 115.29 120.45 1wby s HIS 84 Ca 0.06 0.53 0.30 0.00 0.47 0.00 0.00 55.06 56.43 1wby s HIS 84 Cb -0.16 0.08 1.47 0.00 -0.13 0.00 0.00 32.58 33.83 1wby s HIS 84 CO 0.08 -0.16 1.89 -0.44 -2.47 0.00 0.00 174.74 173.64 1wby h ASP 85 N 5.49 0.00 0.12 9.88 5.19 -1.93 0.12 116.42 135.29 1wby h ASP 85 Ca -0.26 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.15 1wby h ASP 85 Cb 1.19 0.00 0.00 0.00 0.18 0.00 0.00 39.33 40.70 1wby h ASP 85 CO 0.37 0.00 0.00 -1.54 -3.12 0.00 0.00 179.24 174.95 1wby n SER 86 N -4.09 0.00 -4.22 6.45 3.41 -1.26 -4.73 113.62 109.19 1wby n SER 86 Ca 0.15 -0.33 -0.26 0.00 -0.26 0.00 0.00 58.87 58.16 1wby n SER 86 Cb 0.86 -0.11 -0.15 0.00 -0.26 0.00 0.00 64.21 64.55 1wby n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1wby s MET 87 N -2.21 1.57 0.19 4.33 -1.94 0.42 -4.85 119.30 116.81 1wby s MET 87 Ca 0.23 -0.76 -0.10 0.00 -1.71 0.00 0.00 55.69 53.35 1wby s MET 87 Cb 0.12 -1.55 0.10 0.00 2.01 0.00 0.00 34.83 35.51 1wby s MET 87 CO 0.23 0.42 1.71 0.00 -0.01 0.00 0.00 175.02 177.37 1wby h ALA 88 N 5.49 0.87 -2.17 3.03 0.00 -1.84 -3.45 119.26 121.19 1wby h ALA 88 Ca -0.39 -0.23 -0.40 0.00 0.00 0.00 0.00 54.91 53.89 1wby h ALA 88 Cb 1.14 -0.26 -0.14 0.00 0.00 0.00 0.00 17.79 18.54 1wby h ALA 88 CO 0.47 0.57 -0.66 -1.83 0.00 0.00 0.00 179.25 177.80 1wby s GLU 89 N -5.36 1.38 0.26 0.00 -1.05 -1.26 -5.10 118.70 107.57 1wby s GLU 89 Ca -0.12 -1.70 -0.30 0.00 -0.15 0.00 0.00 54.97 52.69 1wby s GLU 89 Cb 0.14 -0.71 -0.11 0.00 -0.44 0.00 0.00 34.13 33.01 1wby s GLU 89 CO 0.83 -0.08 1.58 -2.14 0.95 0.00 0.00 175.26 176.40 1wby s PRO 90 N -3.84 4.16 -0.16 -4.83 0.02 -1.26 -4.79 135.00 124.29 1wby s PRO 90 Ca 0.29 2.51 -0.19 0.00 0.02 0.00 0.00 61.00 63.63 1wby s PRO 90 Cb 0.06 -3.06 -0.03 0.00 0.02 0.00 0.00 34.50 31.49 1wby s PRO 90 CO 0.09 -0.61 0.55 0.21 -0.33 0.00 0.00 177.00 176.92 1wby s LYS 91 N -0.15 4.27 -0.18 5.54 2.47 -0.39 -4.86 119.74 126.43 1wby s LYS 91 Ca 0.64 0.51 -0.06 0.00 -1.56 0.00 0.00 55.97 55.51 1wby s LYS 91 Cb -0.47 -3.51 -0.03 0.00 -1.46 0.00 0.00 37.83 32.36 1wby s LYS 91 CO 0.44 -0.05 0.03 0.99 0.16 0.00 0.00 175.35 176.91 1wby s THR 92 N 1.29 4.39 -0.13 3.43 2.01 -1.26 -0.54 115.64 124.83 1wby s THR 92 Ca 0.27 -0.17 0.01 0.00 0.31 0.00 0.00 61.69 62.11 1wby s THR 92 Cb -0.16 -2.97 0.02 0.00 0.01 0.00 0.00 72.50 69.40 1wby s THR 92 CO 0.11 0.46 -0.15 -0.69 -0.69 0.00 0.00 174.62 173.65 1wby s VAL 93 N 0.53 1.59 0.24 3.82 1.01 -0.14 -4.96 120.40 122.49 1wby s VAL 93 Ca 0.01 -0.67 -0.30 0.00 0.00 0.00 0.00 61.98 61.02 1wby s VAL 93 Cb -0.13 -1.47 -0.09 0.00 0.00 0.00 0.00 36.38 34.69 1wby s VAL 93 CO 0.02 0.46 0.94 -0.31 0.00 0.00 0.00 175.10 176.21 1wby s TYR 94 N 1.21 3.98 0.14 5.22 1.51 -1.26 -0.52 117.35 127.63 1wby s TYR 94 Ca -0.01 1.91 -0.31 0.00 -1.01 0.00 0.00 57.07 57.65 1wby s TYR 94 Cb -0.14 -2.98 -0.09 0.00 -0.11 0.00 0.00 41.96 38.64 1wby s TYR 94 CO -0.06 0.44 1.51 -0.46 -1.11 0.00 0.00 175.55 175.88 1wby s TRP 95 N -1.19 3.08 -0.20 2.71 -0.00 0.31 -4.86 118.94 118.79 1wby s TRP 95 Ca 0.41 0.71 0.01 0.00 -0.00 0.00 0.00 56.10 57.24 1wby s TRP 95 Cb -0.26 -3.85 0.04 0.00 -0.00 0.00 0.00 33.47 29.40 1wby s TRP 95 CO 0.32 -3.11 -0.14 0.34 -0.00 0.00 0.00 176.95 174.36 1wby s ASP 96 N 1.21 3.51 0.56 5.86 3.68 -1.26 -4.78 116.67 125.44 1wby s ASP 96 Ca 0.68 -0.90 0.38 0.00 2.13 0.00 0.00 52.55 54.84 1wby s ASP 96 Cb -0.41 -1.40 1.98 0.00 -1.45 0.00 0.00 42.92 41.64 1wby s ASP 96 CO 0.31 -0.10 2.14 0.08 0.13 0.00 0.00 175.17 177.74 1wby h ARG 97 N 7.92 0.00 -0.02 4.34 0.11 -1.95 -0.36 114.38 124.42 1wby h ARG 97 Ca -0.33 0.00 0.00 0.00 0.10 0.00 0.00 59.98 59.75 1wby h ARG 97 Cb 1.10 0.00 0.00 0.00 1.11 0.00 0.00 29.97 32.18 1wby h ARG 97 CO 0.53 0.00 0.00 -0.25 0.10 0.00 0.00 179.97 180.35 1wby n ASP 98 N -2.86 0.80 0.00 0.08 8.00 -1.26 -4.94 116.55 116.38 1wby n ASP 98 Ca -0.02 -1.29 0.00 0.00 0.71 0.00 0.00 54.79 54.18 1wby n ASP 98 Cb 0.10 -0.01 0.00 0.00 -0.02 0.00 0.00 41.12 41.19 1wby n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04