#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wrf s GLN 2 N 0.00 3.65 -0.04 -0.67 -2.07 -1.26 -2.81 119.66 116.46 1wrf s GLN 2 Ca 0.00 0.06 -0.01 0.00 -1.82 0.00 0.00 55.36 53.59 1wrf s GLN 2 Cb 0.00 -2.61 -0.04 0.00 -1.09 0.00 0.00 33.01 29.27 1wrf s GLN 2 CO 0.00 0.17 0.06 0.14 -1.32 0.00 0.00 175.29 174.35 1wrf s VAL 3 N -2.14 4.67 -0.16 3.63 -7.23 -1.17 -3.92 120.40 114.08 1wrf s VAL 3 Ca 0.45 -0.31 -0.29 0.00 -1.81 0.00 0.00 61.98 60.01 1wrf s VAL 3 Cb -0.11 -3.08 -0.03 0.00 0.56 0.00 0.00 36.38 33.73 1wrf s VAL 3 CO 0.30 0.45 1.49 -0.62 -0.31 0.00 0.00 175.10 176.41 1wrf s ASP 4 N -1.42 6.66 0.03 4.85 -1.08 -1.26 -4.75 116.67 119.70 1wrf s ASP 4 Ca 0.19 1.77 -0.04 0.00 -0.52 0.00 0.00 52.55 53.95 1wrf s ASP 4 Cb -0.12 -2.53 -0.01 0.00 -1.46 0.00 0.00 42.92 38.79 1wrf s ASP 4 CO 0.09 -0.99 0.06 0.68 0.52 0.00 0.00 175.17 175.53 1wrf s VAL 5 N 4.27 0.13 -0.36 1.11 -7.23 -1.26 -4.29 120.40 112.78 1wrf s VAL 5 Ca 0.65 -1.11 -0.06 0.00 -1.81 0.00 0.00 61.98 59.66 1wrf s VAL 5 Cb -0.25 -0.81 0.06 0.00 0.56 0.00 0.00 36.38 35.93 1wrf s VAL 5 CO 0.24 -0.61 0.13 -0.75 -0.31 0.00 0.00 175.10 173.80 1wrf s LYS 6 N -2.45 2.50 0.31 4.82 2.20 -0.58 -4.87 119.74 121.67 1wrf s LYS 6 Ca -0.06 -1.33 -0.30 0.00 -0.36 0.00 0.00 55.97 53.92 1wrf s LYS 6 Cb -0.02 -3.48 -0.12 0.00 -1.51 0.00 0.00 37.83 32.70 1wrf s LYS 6 CO -0.04 -0.76 1.58 -0.40 -0.36 0.00 0.00 175.35 175.37 1wrf n ASP 7 N 4.77 3.85 -0.11 1.43 5.68 -1.26 -2.40 116.55 128.50 1wrf n ASP 7 Ca -0.11 1.16 0.05 0.00 -0.50 0.00 0.00 54.79 55.39 1wrf n ASP 7 Cb 0.44 -1.60 -0.03 0.00 -1.14 0.00 0.00 41.12 38.79 1wrf n ASP 7 CO 0.00 0.00 0.00 0.00 -1.33 0.00 0.00 177.20 175.87 1wrf h ALA 9 N 1.58 -0.77 0.00 0.00 0.00 -1.86 -3.47 119.26 114.74 1wrf h ALA 9 Ca 0.00 -0.12 0.00 0.00 0.00 0.00 0.00 54.91 54.79 1wrf h ALA 9 Cb 0.29 0.20 0.00 0.00 0.00 0.00 0.00 17.79 18.28 1wrf h ALA 9 CO 0.00 -0.73 0.00 0.09 0.00 0.00 0.00 179.25 178.61 1wrf n ASN 10 N -4.06 0.00 -1.79 0.00 4.13 -1.26 -4.90 115.26 107.37 1wrf n ASN 10 Ca -0.07 0.00 -0.16 0.00 1.68 0.00 0.00 54.58 56.03 1wrf n ASN 10 Cb 0.21 0.00 -0.02 0.00 -1.54 0.00 0.00 39.78 38.43 1wrf n ASN 10 CO 0.00 0.00 0.00 0.59 0.28 0.00 0.00 177.26 178.13 1wrf n ASN 11 N 0.00 -4.90 0.00 6.41 4.13 -1.26 -4.92 115.26 114.71 1wrf n ASN 11 Ca 0.00 0.04 0.00 0.00 1.68 0.00 0.00 54.58 56.30 1wrf n ASN 11 Cb 0.00 -3.99 0.00 0.00 -1.54 0.00 0.00 39.78 34.25 1wrf n ASN 11 CO 0.00 0.00 0.00 -0.62 0.28 0.00 0.00 177.26 176.92 1wrf n GLU 12 N -2.58 0.00 -1.68 3.52 4.71 -1.26 -4.74 120.64 118.61 1wrf n GLU 12 Ca -0.19 0.45 -0.48 0.00 -0.01 0.00 0.00 57.16 56.93 1wrf n GLU 12 Cb 0.63 -1.02 -0.05 0.00 -1.01 0.00 0.00 31.44 29.99 1wrf n GLU 12 CO 0.00 0.00 0.00 -0.89 0.09 0.00 0.00 177.13 176.33 1wrf n ILE 13 N -1.85 0.43 0.21 -3.67 5.41 -1.26 -3.46 119.36 115.18 1wrf n ILE 13 Ca 0.00 -0.08 0.06 0.00 1.00 0.00 0.00 62.75 63.74 1wrf n ILE 13 Cb 0.00 -1.78 0.48 0.00 -0.71 0.00 0.00 39.64 37.64 1wrf n ILE 13 CO 0.00 0.00 0.00 0.11 0.00 0.00 0.00 176.55 176.66 1wrf h LYS 14 N 8.32 0.00 0.00 0.38 1.79 -1.24 -3.46 116.57 122.36 1wrf h LYS 14 Ca -0.48 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 57.99 1wrf h LYS 14 Cb 1.27 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.92 1wrf h LYS 14 CO 0.93 0.27 0.00 0.36 -1.08 0.00 0.00 179.45 179.93 1wrf n LYS 15 N -3.93 0.00 -3.90 3.15 2.85 -1.26 -5.03 118.16 110.03 1wrf n LYS 15 Ca -0.02 0.00 -0.35 0.00 -1.05 0.00 0.00 58.31 56.89 1wrf n LYS 15 Cb 0.34 0.00 -0.14 0.00 -0.65 0.00 0.00 35.03 34.58 1wrf n LYS 15 CO 0.00 0.00 0.00 0.54 -0.05 0.00 0.00 177.40 177.89 1wrf s VAL 16 N -0.50 3.37 0.21 0.58 0.11 -1.26 -3.74 120.40 119.17 1wrf s VAL 16 Ca 0.00 -0.56 0.07 0.00 -2.93 0.00 0.00 61.98 58.57 1wrf s VAL 16 Cb 0.00 -2.57 -0.04 0.00 -1.53 0.00 0.00 36.38 32.24 1wrf s VAL 16 CO 0.00 0.38 0.08 -0.04 -3.33 0.00 0.00 175.10 172.19 1wrf s MET 17 N 1.47 2.64 0.00 1.54 -1.94 -0.95 -3.04 119.30 119.02 1wrf s MET 17 Ca 0.05 -1.09 0.07 0.00 -1.71 0.00 0.00 55.69 53.01 1wrf s MET 17 Cb -0.15 -2.45 -0.02 0.00 2.01 0.00 0.00 34.83 34.23 1wrf s MET 17 CO -0.03 0.43 -0.21 0.08 -0.01 0.00 0.00 175.02 175.28 1wrf s VAL 18 N -1.95 1.66 -1.19 -6.03 1.01 -1.12 -1.76 120.40 111.02 1wrf s VAL 18 Ca 0.30 -0.99 -0.17 0.00 0.00 0.00 0.00 61.98 61.13 1wrf s VAL 18 Cb -0.09 -1.40 0.12 0.00 0.00 0.00 0.00 36.38 35.02 1wrf s VAL 18 CO 0.22 0.39 1.51 -0.62 0.00 0.00 0.00 175.10 176.59 1wrf s ASP 19 N -0.71 6.88 0.00 3.32 -1.08 -1.18 -4.29 116.67 119.61 1wrf s ASP 19 Ca 0.08 -2.52 0.00 0.00 -0.52 0.00 0.00 52.55 49.59 1wrf s ASP 19 Cb -0.08 -2.48 0.00 0.00 -1.46 0.00 0.00 42.92 38.90 1wrf s ASP 19 CO 0.00 -1.02 0.00 0.61 0.52 0.00 0.00 175.17 175.28 1wrf n GLY 20 N 5.03 -0.53 3.34 2.66 0.00 -1.26 -4.87 105.19 109.56 1wrf n GLY 20 Ca 0.39 0.29 -0.33 0.00 0.00 0.00 0.00 46.02 46.38 1wrf n GLY 20 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wrf n HIS 22 N -3.98 0.00 0.00 0.00 8.25 -1.26 -4.83 115.22 113.40 1wrf n HIS 22 Ca 0.04 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.50 1wrf n HIS 22 Cb 0.58 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.69 1wrf n HIS 22 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1wrf n GLY 23 N 1.06 1.13 0.32 -1.41 0.00 -1.25 -4.32 105.19 100.72 1wrf n GLY 23 Ca 0.07 -1.04 0.29 0.00 0.00 0.00 0.00 46.02 45.34 1wrf n GLY 23 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1wrf h SER 24 N 0.00 0.24 -2.08 1.61 0.87 -1.91 -3.40 113.55 108.89 1wrf h SER 24 Ca 0.00 0.25 -0.21 0.00 -1.23 0.00 0.00 61.79 60.61 1wrf h SER 24 Cb 0.00 0.28 0.12 0.00 -0.44 0.00 0.00 62.40 62.36 1wrf h SER 24 CO 0.00 -0.39 -0.12 0.47 -0.53 0.00 0.00 176.83 176.27 1wrf n ASP 25 N -5.26 -3.23 -4.77 6.23 9.92 -1.26 -4.89 116.55 113.28 1wrf n ASP 25 Ca 0.35 -0.49 -0.39 0.00 -0.53 0.00 0.00 54.79 53.74 1wrf n ASP 25 Cb 1.18 -0.78 -0.05 0.00 -0.64 0.00 0.00 41.12 40.83 1wrf n ASP 25 CO 0.00 0.00 0.00 -2.16 0.13 0.00 0.00 177.20 175.17 1wrf s PRO 26 N -3.71 4.51 -0.21 -0.24 0.04 -1.26 -4.84 135.00 129.29 1wrf s PRO 26 Ca 0.38 1.61 -0.03 0.00 0.04 0.00 0.00 61.00 63.00 1wrf s PRO 26 Cb -0.07 -2.95 0.00 0.00 0.04 0.00 0.00 34.50 31.52 1wrf s PRO 26 CO 0.32 0.15 -0.08 0.00 0.04 0.00 0.00 177.00 177.43 1wrf s ILE 28 N 1.43 3.44 -0.29 0.00 -1.09 -1.25 -0.68 121.20 122.77 1wrf s ILE 28 Ca 0.05 -1.40 -0.16 0.00 -2.23 0.00 0.00 60.65 56.91 1wrf s ILE 28 Cb -0.14 -3.04 -0.03 0.00 -1.58 0.00 0.00 42.46 37.67 1wrf s ILE 28 CO -0.06 -0.26 0.44 -0.63 -1.23 0.00 0.00 174.94 173.20 1wrf s ILE 29 N 1.31 5.11 -0.35 2.92 1.01 -0.67 -4.87 121.20 125.66 1wrf s ILE 29 Ca -0.01 0.59 -0.20 0.00 0.00 0.00 0.00 60.65 61.03 1wrf s ILE 29 Cb -0.20 -3.80 0.00 0.00 0.01 0.00 0.00 42.46 38.47 1wrf s ILE 29 CO 0.00 0.05 0.62 -1.00 0.00 0.00 0.00 174.94 174.61 1wrf s HIS 30 N 2.20 3.16 0.89 3.97 3.76 -1.26 -1.86 115.29 126.15 1wrf s HIS 30 Ca 0.17 0.34 -0.12 0.00 -0.15 0.00 0.00 55.06 55.31 1wrf s HIS 30 Cb -0.16 -3.10 0.09 0.00 1.11 0.00 0.00 32.58 30.53 1wrf s HIS 30 CO 0.10 -0.60 0.92 2.89 -0.85 0.00 0.00 174.74 177.20 1wrf n ARG 31 N 5.99 -0.22 0.00 1.40 1.85 -1.22 -2.43 116.66 122.03 1wrf n ARG 31 Ca -0.02 -0.00 0.00 0.00 -1.00 0.00 0.00 57.85 56.83 1wrf n ARG 31 Cb 0.49 -2.22 0.00 0.00 -1.05 0.00 0.00 32.46 29.68 1wrf n ARG 31 CO 0.00 0.00 0.00 0.41 -0.01 0.00 0.00 177.63 178.03 1wrf n GLY 32 N 0.76 3.11 3.91 2.89 0.00 -1.26 -4.89 105.19 109.71 1wrf n GLY 32 Ca 0.11 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.84 1wrf n GLY 32 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1wrf s LYS 33 N -0.39 3.37 -0.22 1.61 -2.85 -1.02 -4.80 119.74 115.44 1wrf s LYS 33 Ca 0.00 -0.55 -0.28 0.00 -1.00 0.00 0.00 55.97 54.14 1wrf s LYS 33 Cb 0.00 -2.96 0.00 0.00 -2.06 0.00 0.00 37.83 32.81 1wrf s LYS 33 CO 0.00 0.56 0.98 -1.25 0.10 0.00 0.00 175.35 175.74 1wrf s PRO 34 N -2.87 4.25 -0.26 1.78 0.04 -1.26 -2.82 135.00 133.86 1wrf s PRO 34 Ca 0.34 1.25 -0.14 0.00 0.04 0.00 0.00 61.00 62.49 1wrf s PRO 34 Cb -0.12 -3.63 -0.04 0.00 0.04 0.00 0.00 34.50 30.75 1wrf s PRO 34 CO 0.28 -0.57 0.32 0.12 0.04 0.00 0.00 177.00 177.18 1wrf s PHE 35 N 3.00 3.27 -0.16 0.56 5.36 -0.65 -4.73 117.98 124.63 1wrf s PHE 35 Ca 0.42 0.37 -0.08 0.00 -0.96 0.00 0.00 56.93 56.67 1wrf s PHE 35 Cb -0.15 -2.50 -0.04 0.00 -0.34 0.00 0.00 43.02 39.99 1wrf s PHE 35 CO 0.07 -0.15 0.12 0.99 -1.46 0.00 0.00 175.22 174.79 1wrf s THR 36 N 1.79 5.33 -0.09 0.12 2.01 -1.26 0.29 115.64 123.82 1wrf s THR 36 Ca 0.13 0.15 -0.04 0.00 0.31 0.00 0.00 61.69 62.25 1wrf s THR 36 Cb -0.15 -3.37 0.05 0.00 0.01 0.00 0.00 72.50 69.03 1wrf s THR 36 CO 0.09 0.53 0.19 -1.48 -0.69 0.00 0.00 174.62 173.26 1wrf s LEU 37 N -0.28 0.20 -0.16 4.42 -0.00 -1.00 -3.10 118.68 118.76 1wrf s LEU 37 Ca 0.11 0.41 -0.07 0.00 -0.00 0.00 0.00 54.13 54.58 1wrf s LEU 37 Cb -0.12 0.47 -0.04 0.00 -0.00 0.00 0.00 46.19 46.51 1wrf s LEU 37 CO 0.01 -0.20 0.07 -0.70 -0.00 0.00 0.00 176.35 175.53 1wrf s GLU 38 N 1.81 3.73 -0.11 1.48 2.12 -0.72 -3.27 118.70 123.73 1wrf s GLU 38 Ca -0.03 -0.31 -0.01 0.00 0.36 0.00 0.00 54.97 54.98 1wrf s GLU 38 Cb -0.12 -3.15 0.03 0.00 0.26 0.00 0.00 34.13 31.15 1wrf s GLU 38 CO -0.07 0.44 -0.07 0.00 -0.54 0.00 0.00 175.26 175.02 1wrf s ALA 39 N -0.09 1.26 0.09 6.30 0.00 -0.97 -2.23 121.76 126.13 1wrf s ALA 39 Ca 0.07 -0.51 -0.18 0.00 0.00 0.00 0.00 51.96 51.34 1wrf s ALA 39 Cb -0.12 -0.91 -0.07 0.00 0.00 0.00 0.00 23.12 22.03 1wrf s ALA 39 CO 0.01 -0.44 0.56 -0.51 0.00 0.00 0.00 175.76 175.38 1wrf s LEU 40 N 1.74 4.46 -0.23 0.00 1.43 -1.24 -2.91 118.68 121.93 1wrf s LEU 40 Ca 0.05 1.20 -0.19 0.00 -1.03 0.00 0.00 54.13 54.15 1wrf s LEU 40 Cb -0.13 -3.01 0.06 0.00 0.03 0.00 0.00 46.19 43.15 1wrf s LEU 40 CO -0.08 0.22 0.60 0.72 0.23 0.00 0.00 176.35 178.04 1wrf s PHE 41 N -1.22 -0.72 -0.41 0.29 -0.12 -0.54 -0.77 117.98 114.47 1wrf s PHE 41 Ca 0.32 1.67 -0.27 0.00 -0.05 0.00 0.00 56.93 58.60 1wrf s PHE 41 Cb -0.18 0.30 0.02 0.00 -0.63 0.00 0.00 43.02 42.53 1wrf s PHE 41 CO 0.19 -0.36 1.01 -0.51 -0.05 0.00 0.00 175.22 175.50 1wrf s ASP 42 N 0.65 6.66 -0.41 1.98 1.11 -1.22 -1.34 116.67 124.10 1wrf s ASP 42 Ca -0.03 0.52 -0.42 0.00 0.18 0.00 0.00 52.55 52.80 1wrf s ASP 42 Cb -0.05 -2.50 -0.17 0.00 1.07 0.00 0.00 42.92 41.28 1wrf s ASP 42 CO -0.04 -1.02 1.90 0.00 1.18 0.00 0.00 175.17 177.18 1wrf n ALA 43 N 7.20 -0.13 1.96 5.23 0.00 0.48 -4.74 120.51 130.50 1wrf n ALA 43 Ca 0.09 0.28 0.07 0.00 0.00 0.00 0.00 53.44 53.88 1wrf n ALA 43 Cb 0.48 -2.17 0.40 0.00 0.00 0.00 0.00 19.45 18.16 1wrf n ALA 43 CO 0.00 0.00 0.00 0.27 0.00 0.00 0.00 177.50 177.77 1wrf n ASN 44 N 6.43 0.07 -3.70 0.00 0.23 -1.26 -1.30 115.26 115.73 1wrf n ASN 44 Ca 0.38 -1.59 -0.02 0.00 -0.53 0.00 0.00 54.58 52.82 1wrf n ASN 44 Cb 0.06 -0.01 -0.01 0.00 -2.08 0.00 0.00 39.78 37.74 1wrf n ASN 44 CO 0.00 0.00 0.00 0.00 -0.93 0.00 0.00 177.26 176.33 1wrf s GLN 45 N -1.99 0.95 -0.27 -3.83 -2.07 -1.26 -4.86 119.66 106.34 1wrf s GLN 45 Ca 0.21 -0.53 -0.10 0.00 -1.82 0.00 0.00 55.36 53.12 1wrf s GLN 45 Cb 0.10 0.32 -0.05 0.00 -1.09 0.00 0.00 33.01 32.29 1wrf s GLN 45 CO 0.16 -0.44 0.16 0.54 -1.32 0.00 0.00 175.29 174.40 1wrf s ASN 46 N -2.98 5.87 0.02 12.60 2.20 -1.26 -2.01 114.94 129.38 1wrf s ASN 46 Ca 0.13 -0.02 0.01 0.00 -0.94 0.00 0.00 52.86 52.04 1wrf s ASN 46 Cb 0.01 -2.08 -0.01 0.00 -2.00 0.00 0.00 41.25 37.16 1wrf s ASN 46 CO 0.01 -0.02 -0.04 0.28 -2.94 0.00 0.00 177.10 174.38 1wrf s THR 47 N 1.58 0.29 -0.81 0.54 -1.32 -0.46 -4.82 115.64 110.64 1wrf s THR 47 Ca 0.07 -0.65 0.25 0.00 -1.21 0.00 0.00 61.69 60.15 1wrf s THR 47 Cb -0.15 -0.34 0.10 0.00 -1.51 0.00 0.00 72.50 70.60 1wrf s THR 47 CO 0.08 -0.24 1.51 0.29 -2.21 0.00 0.00 174.62 174.06 1wrf n LYS 48 N 2.11 0.16 -3.93 7.08 4.76 -1.26 -0.83 118.16 126.25 1wrf n LYS 48 Ca -0.19 0.07 -0.10 0.00 -2.87 0.00 0.00 58.31 55.22 1wrf n LYS 48 Cb 0.56 -1.62 -0.11 0.00 -1.84 0.00 0.00 35.03 32.02 1wrf n LYS 48 CO 0.00 0.00 0.00 0.95 -1.37 0.00 0.00 177.40 176.98 1wrf s THR 49 N -3.08 0.10 0.05 -0.18 -4.23 -1.26 -4.47 115.64 102.56 1wrf s THR 49 Ca 0.09 -0.79 -0.07 0.00 -1.18 0.00 0.00 61.69 59.74 1wrf s THR 49 Cb 0.15 -0.32 -0.01 0.00 1.34 0.00 0.00 72.50 73.66 1wrf s THR 49 CO 0.67 -0.44 0.14 0.00 -0.54 0.00 0.00 174.62 174.45 1wrf s ALA 50 N -1.38 -0.14 -0.00 3.99 0.00 -1.26 -3.88 121.76 119.09 1wrf s ALA 50 Ca -0.15 -0.55 0.01 0.00 0.00 0.00 0.00 51.96 51.27 1wrf s ALA 50 Cb -0.09 0.32 -0.00 0.00 0.00 0.00 0.00 23.12 23.35 1wrf s ALA 50 CO 0.00 -0.38 -0.04 0.15 0.00 0.00 0.00 175.76 175.48 1wrf s LYS 51 N -3.04 0.34 0.25 0.00 1.02 -0.09 -1.25 119.74 116.96 1wrf s LYS 51 Ca -0.01 -0.15 -0.05 0.00 0.02 0.00 0.00 55.97 55.77 1wrf s LYS 51 Cb 0.01 -0.33 -0.06 0.00 -0.52 0.00 0.00 37.83 36.94 1wrf s LYS 51 CO -0.07 0.09 0.51 -1.50 -0.92 0.00 0.00 175.35 173.46 1wrf s ILE 52 N -0.10 5.05 -0.08 2.17 2.07 -1.22 -0.48 121.20 128.61 1wrf s ILE 52 Ca 0.02 0.09 -0.03 0.00 -1.41 0.00 0.00 60.65 59.32 1wrf s ILE 52 Cb -0.02 -3.69 0.04 0.00 0.13 0.00 0.00 42.46 38.92 1wrf s ILE 52 CO -0.00 -0.20 0.07 -0.70 -1.91 0.00 0.00 174.94 172.19 1wrf s GLU 53 N -3.25 -0.03 -0.21 3.50 2.12 0.36 -4.68 118.70 116.51 1wrf s GLU 53 Ca 0.44 0.25 0.01 0.00 0.36 0.00 0.00 54.97 56.03 1wrf s GLU 53 Cb -0.11 -0.87 0.03 0.00 0.26 0.00 0.00 34.13 33.44 1wrf s GLU 53 CO 0.27 -0.42 -0.15 0.42 -0.54 0.00 0.00 175.26 174.84 1wrf s ILE 54 N 2.16 2.20 0.23 -3.70 1.09 -1.23 0.20 121.20 122.15 1wrf s ILE 54 Ca 0.04 -1.16 0.10 0.00 -1.10 0.00 0.00 60.65 58.53 1wrf s ILE 54 Cb -0.13 -2.07 -0.04 0.00 -1.06 0.00 0.00 42.46 39.16 1wrf s ILE 54 CO -0.05 0.32 -0.11 -0.54 -0.10 0.00 0.00 174.94 174.47 1wrf s LYS 55 N 1.24 1.97 -0.07 2.79 1.02 -0.94 -2.15 119.74 123.61 1wrf s LYS 55 Ca 0.00 -1.46 -0.00 0.00 0.02 0.00 0.00 55.97 54.53 1wrf s LYS 55 Cb -0.16 -2.03 0.02 0.00 -0.52 0.00 0.00 37.83 35.15 1wrf s LYS 55 CO -0.09 0.38 -0.03 0.00 -0.92 0.00 0.00 175.35 174.69 1wrf s ALA 56 N -2.07 0.78 0.18 5.17 0.00 -0.77 -1.16 121.76 123.88 1wrf s ALA 56 Ca 0.27 -0.16 -0.07 0.00 0.00 0.00 0.00 51.96 52.01 1wrf s ALA 56 Cb -0.07 -0.64 -0.06 0.00 0.00 0.00 0.00 23.12 22.34 1wrf s ALA 56 CO 0.16 -0.28 0.45 0.45 0.00 0.00 0.00 175.76 176.53 1wrf s SER 57 N 1.53 6.54 -0.63 0.00 0.15 -0.39 -1.22 113.70 119.68 1wrf s SER 57 Ca -0.01 0.72 0.01 0.00 0.70 0.00 0.00 55.95 57.37 1wrf s SER 57 Cb -0.13 -2.14 0.41 0.00 -1.71 0.00 0.00 66.02 62.45 1wrf s SER 57 CO -0.04 -0.00 1.74 0.18 1.20 0.00 0.00 173.24 176.32 1wrf n LEU 58 N -0.01 6.69 -1.19 3.45 4.77 -0.36 -2.45 117.00 127.90 1wrf n LEU 58 Ca -0.01 -4.71 -0.14 0.00 -0.03 0.00 0.00 56.01 51.12 1wrf n LEU 58 Cb 0.52 -0.82 -0.06 0.00 -2.33 0.00 0.00 43.42 40.74 1wrf n LEU 58 CO 0.47 1.80 -0.13 -0.67 -1.33 0.00 0.00 177.39 177.53 1wrf n ASP 59 N -0.68 -4.67 0.00 -1.43 -0.08 -1.14 -3.95 116.55 104.60 1wrf n ASP 59 Ca 0.53 0.34 0.00 0.00 -1.51 0.00 0.00 54.79 54.15 1wrf n ASP 59 Cb 0.57 -3.89 0.00 0.00 2.34 0.00 0.00 41.12 40.14 1wrf n ASP 59 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1wrf n GLY 60 N -0.08 -0.03 3.30 0.27 0.00 -1.26 -5.06 105.19 102.32 1wrf n GLY 60 Ca -0.14 -0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.51 1wrf n GLY 60 CO 0.00 0.00 0.00 -2.27 0.00 0.00 0.00 173.32 171.05 1wrf s LEU 61 N -2.83 4.06 -0.07 0.99 2.96 -1.25 -5.07 118.68 117.46 1wrf s LEU 61 Ca 0.00 -0.94 -0.30 0.00 -0.22 0.00 0.00 54.13 52.67 1wrf s LEU 61 Cb 0.00 -1.86 -0.02 0.00 0.50 0.00 0.00 46.19 44.80 1wrf s LEU 61 CO 0.00 -0.26 1.13 -0.70 -1.32 0.00 0.00 176.35 175.20 1wrf s GLU 62 N 1.44 4.38 0.37 1.98 2.12 -1.26 -1.22 118.70 126.52 1wrf s GLU 62 Ca 0.00 1.57 0.08 0.00 0.36 0.00 0.00 54.97 56.98 1wrf s GLU 62 Cb -0.18 -3.55 -0.06 0.00 0.26 0.00 0.00 34.13 30.60 1wrf s GLU 62 CO 0.02 -0.39 0.03 0.42 -0.54 0.00 0.00 175.26 174.80 1wrf s ILE 63 N 2.12 2.34 -0.08 -3.70 1.01 -0.36 -4.96 121.20 117.55 1wrf s ILE 63 Ca 0.53 -1.95 0.01 0.00 0.00 0.00 0.00 60.65 59.24 1wrf s ILE 63 Cb -0.22 -2.87 -0.02 0.00 0.01 0.00 0.00 42.46 39.35 1wrf s ILE 63 CO 0.21 -0.11 -0.11 -0.62 0.00 0.00 0.00 174.94 174.31 1wrf s ASP 64 N -3.74 4.30 -0.40 3.58 -1.08 -1.26 -1.85 116.67 116.23 1wrf s ASP 64 Ca 0.36 -0.16 -0.13 0.00 -0.52 0.00 0.00 52.55 52.09 1wrf s ASP 64 Cb 0.04 -1.22 0.02 0.00 -1.46 0.00 0.00 42.92 40.30 1wrf s ASP 64 CO 0.19 0.29 0.26 -0.69 0.52 0.00 0.00 175.17 175.75 1wrf s VAL 65 N -0.40 4.99 0.00 1.11 1.01 -0.91 -4.82 120.40 121.38 1wrf s VAL 65 Ca 0.05 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.30 1wrf s VAL 65 Cb -0.12 -3.78 0.00 0.00 0.00 0.00 0.00 36.38 32.48 1wrf s VAL 65 CO 0.02 -0.28 0.00 -0.81 0.00 0.00 0.00 175.10 174.03 1wrf n PRO 66 N 5.10 0.83 -3.52 2.72 -0.04 -1.26 -4.63 135.00 134.18 1wrf n PRO 66 Ca -0.11 0.00 -0.19 0.00 -0.04 0.00 0.00 63.50 63.16 1wrf n PRO 66 Cb 0.47 0.00 0.07 0.00 -0.04 0.00 0.00 33.50 33.99 1wrf n PRO 66 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1wrf n GLY 67 N 5.00 -0.39 0.00 0.55 0.00 -1.26 -4.46 105.19 104.62 1wrf n GLY 67 Ca 0.00 0.14 0.00 0.00 0.00 0.00 0.00 46.02 46.16 1wrf n GLY 67 CO 0.00 0.00 0.00 0.29 0.00 0.00 0.00 173.32 173.61 1wrf n ILE 68 N -4.13 0.00 -3.73 -0.61 -5.35 -1.26 -3.38 119.36 100.90 1wrf n ILE 68 Ca -0.28 0.00 -0.38 0.00 -0.27 0.00 0.00 62.75 61.82 1wrf n ILE 68 Cb 0.67 0.00 -0.12 0.00 -1.74 0.00 0.00 39.64 38.45 1wrf n ILE 68 CO 0.00 0.00 0.00 -0.62 -1.76 0.00 0.00 176.55 174.17 1wrf s ASP 69 N 1.00 5.35 -0.29 7.28 2.15 -1.26 -4.96 116.67 125.94 1wrf s ASP 69 Ca 0.00 -1.45 -0.04 0.00 0.43 0.00 0.00 52.55 51.49 1wrf s ASP 69 Cb 0.00 -1.88 -0.01 0.00 -0.30 0.00 0.00 42.92 40.73 1wrf s ASP 69 CO 0.00 -0.43 2.87 0.35 -0.17 0.00 0.00 175.17 177.79 1wrf n THR 70 N 4.78 3.10 0.00 1.71 -2.24 -1.26 -3.43 114.28 116.93 1wrf n THR 70 Ca -0.10 -2.29 0.00 0.00 -2.27 0.00 0.00 64.05 59.39 1wrf n THR 70 Cb 0.43 -1.67 0.00 0.00 -2.10 0.00 0.00 70.33 67.00 1wrf n THR 70 CO 0.00 0.00 0.00 -3.20 -0.57 0.00 0.00 175.07 171.30 1wrf n ASN 71 N 1.28 0.00 0.00 3.42 2.85 -1.25 -4.77 115.26 116.79 1wrf n ASN 71 Ca 0.42 0.00 0.02 0.00 -0.11 0.00 0.00 54.58 54.91 1wrf n ASN 71 Cb 0.65 0.00 0.10 0.00 1.24 0.00 0.00 39.78 41.77 1wrf n ASN 71 CO 0.00 0.00 0.00 0.00 -2.11 0.00 0.00 177.26 175.15 1wrf n ALA 72 N 0.00 1.45 0.23 5.20 0.00 -0.38 -2.51 120.51 124.50 1wrf n ALA 72 Ca 0.00 -0.02 0.04 0.00 0.00 0.00 0.00 53.44 53.46 1wrf n ALA 72 Cb 0.00 -1.06 0.19 0.00 0.00 0.00 0.00 19.45 18.58 1wrf n ALA 72 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wrf h HIS 74 N 0.00 0.00 0.00 0.00 3.86 -1.86 -3.31 115.15 113.84 1wrf h HIS 74 Ca 0.00 0.00 -0.01 0.00 -1.16 0.00 0.00 60.37 59.20 1wrf h HIS 74 Cb 0.12 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.59 1wrf h HIS 74 CO 0.00 0.07 -1.40 1.19 0.86 0.00 0.00 177.93 178.65 1wrf n PHE 75 N -3.12 0.00 -4.11 2.45 3.72 -0.46 -5.01 117.46 110.93 1wrf n PHE 75 Ca 0.04 0.00 -0.23 0.00 -0.05 0.00 0.00 57.45 57.20 1wrf n PHE 75 Cb 0.55 -0.21 -0.07 0.00 -0.94 0.00 0.00 39.48 38.81 1wrf n PHE 75 CO 0.00 0.00 0.00 0.14 -0.05 0.00 0.00 176.76 176.85 1wrf s VAL 76 N -2.56 2.82 -0.77 -4.37 -7.23 -0.32 -4.58 120.40 103.39 1wrf s VAL 76 Ca -0.03 -1.71 -0.19 0.00 -1.81 0.00 0.00 61.98 58.24 1wrf s VAL 76 Cb 0.05 -2.96 0.12 0.00 0.56 0.00 0.00 36.38 34.15 1wrf s VAL 76 CO 0.35 -0.14 0.94 -1.59 -0.31 0.00 0.00 175.10 174.35 1wrf s LYS 77 N -3.86 3.35 0.32 4.82 0.00 -1.26 -4.59 119.74 118.51 1wrf s LYS 77 Ca 0.38 -1.54 -0.17 0.00 0.00 0.00 0.00 55.97 54.65 1wrf s LYS 77 Cb -0.01 -4.54 -0.09 0.00 0.00 0.00 0.00 37.83 33.19 1wrf s LYS 77 CO 0.22 -1.66 0.76 0.00 0.00 0.00 0.00 175.35 174.68 1wrf s PRO 79 N -2.81 4.46 0.45 0.00 0.04 -1.26 -5.06 135.00 130.81 1wrf s PRO 79 Ca 0.53 1.97 -0.23 0.00 0.04 0.00 0.00 61.00 63.31 1wrf s PRO 79 Cb -0.11 -3.20 -0.08 0.00 0.04 0.00 0.00 34.50 31.15 1wrf s PRO 79 CO 0.18 -0.12 1.12 -0.51 0.04 0.00 0.00 177.00 177.70 1wrf s LEU 80 N -0.53 4.02 -0.00 -3.56 1.43 -0.01 -4.81 118.68 115.23 1wrf s LEU 80 Ca 0.53 2.19 0.07 0.00 -1.03 0.00 0.00 54.13 55.89 1wrf s LEU 80 Cb -0.35 -4.27 -0.03 0.00 0.03 0.00 0.00 46.19 41.58 1wrf s LEU 80 CO 0.40 -0.80 -0.20 -0.69 0.23 0.00 0.00 176.35 175.28 1wrf s VAL 81 N -1.62 2.56 -0.40 -1.59 1.01 -1.26 -1.36 120.40 117.74 1wrf s VAL 81 Ca 0.63 -1.06 -0.27 0.00 0.00 0.00 0.00 61.98 61.27 1wrf s VAL 81 Cb -0.25 -2.00 -0.03 0.00 0.00 0.00 0.00 36.38 34.09 1wrf s VAL 81 CO 0.31 0.48 2.01 -0.75 0.00 0.00 0.00 175.10 177.16 1wrf s LYS 82 N -0.97 2.90 0.00 2.72 2.20 -0.85 -1.66 119.74 124.08 1wrf s LYS 82 Ca 0.12 1.36 0.00 0.00 -0.36 0.00 0.00 55.97 57.09 1wrf s LYS 82 Cb -0.10 -4.35 0.00 0.00 -1.51 0.00 0.00 37.83 31.87 1wrf s LYS 82 CO 0.02 -2.37 0.00 0.41 -0.36 0.00 0.00 175.35 173.04 1wrf n GLY 83 N 5.66 2.01 3.94 5.54 0.00 -0.42 -4.87 105.19 117.06 1wrf n GLY 83 Ca 0.26 0.00 -0.24 0.00 0.00 0.00 0.00 46.02 46.05 1wrf n GLY 83 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1wrf s GLN 84 N 0.00 3.48 0.07 1.61 2.00 -0.66 -4.86 119.66 121.30 1wrf s GLN 84 Ca 0.00 -0.40 0.05 0.00 -2.00 0.00 0.00 55.36 53.01 1wrf s GLN 84 Cb 0.00 -2.71 -0.04 0.00 0.80 0.00 0.00 33.01 31.06 1wrf s GLN 84 CO 0.00 0.21 -0.05 -1.14 -0.50 0.00 0.00 175.29 173.82 1wrf s GLN 85 N -4.17 2.43 0.07 1.67 0.74 -1.26 -0.39 119.66 118.75 1wrf s GLN 85 Ca 0.39 -0.86 0.06 0.00 0.05 0.00 0.00 55.36 55.00 1wrf s GLN 85 Cb -0.10 -2.46 -0.03 0.00 1.10 0.00 0.00 33.01 31.52 1wrf s GLN 85 CO 0.34 0.55 -0.17 0.71 -0.55 0.00 0.00 175.29 176.17 1wrf s TYR 86 N -1.20 1.43 -0.24 1.67 1.51 -0.45 -4.92 117.35 115.15 1wrf s TYR 86 Ca 0.22 -0.42 0.01 0.00 -1.01 0.00 0.00 57.07 55.87 1wrf s TYR 86 Cb -0.11 -0.81 0.04 0.00 -0.11 0.00 0.00 41.96 40.97 1wrf s TYR 86 CO 0.14 0.10 -0.12 0.16 -1.11 0.00 0.00 175.55 174.72 1wrf s ASP 87 N -1.63 4.07 -0.24 2.29 -4.77 -1.26 -1.47 116.67 113.65 1wrf s ASP 87 Ca 0.02 -1.07 -0.06 0.00 -3.30 0.00 0.00 52.55 48.14 1wrf s ASP 87 Cb -0.09 -1.56 -0.01 0.00 -1.09 0.00 0.00 42.92 40.16 1wrf s ASP 87 CO 0.03 -0.13 0.02 -0.51 0.70 0.00 0.00 175.17 175.28 1wrf s ILE 88 N 1.21 3.86 -0.44 2.11 2.07 -1.14 -4.58 121.20 124.29 1wrf s ILE 88 Ca -0.03 -0.39 -0.15 0.00 -1.41 0.00 0.00 60.65 58.67 1wrf s ILE 88 Cb -0.17 -2.82 0.05 0.00 0.13 0.00 0.00 42.46 39.64 1wrf s ILE 88 CO -0.07 0.33 0.36 -0.75 -1.91 0.00 0.00 174.94 172.90 1wrf s LYS 89 N 1.54 2.98 0.01 3.50 2.36 -1.26 -2.29 119.74 126.58 1wrf s LYS 89 Ca 0.05 -1.16 0.07 0.00 -2.55 0.00 0.00 55.97 52.39 1wrf s LYS 89 Cb -0.15 -4.05 -0.02 0.00 -1.05 0.00 0.00 37.83 32.56 1wrf s LYS 89 CO 0.01 -0.89 -0.21 -0.47 1.55 0.00 0.00 175.35 175.33 1wrf s TYR 90 N 1.71 1.86 0.13 4.03 5.04 -1.20 -4.91 117.35 124.01 1wrf s TYR 90 Ca 0.05 -0.36 -0.13 0.00 -2.44 0.00 0.00 57.07 54.19 1wrf s TYR 90 Cb -0.21 -1.16 -0.07 0.00 0.35 0.00 0.00 41.96 40.87 1wrf s TYR 90 CO 0.09 0.02 0.51 0.95 -1.34 0.00 0.00 175.55 175.78 1wrf s THR 91 N -0.61 4.92 -0.59 4.34 -4.23 -1.26 -2.37 115.64 115.83 1wrf s THR 91 Ca 0.08 0.71 0.04 0.00 -1.18 0.00 0.00 61.69 61.35 1wrf s THR 91 Cb -0.08 -3.71 0.16 0.00 1.34 0.00 0.00 72.50 70.21 1wrf s THR 91 CO 0.00 0.24 0.40 0.86 -0.54 0.00 0.00 174.62 175.58 1wrf s TRP 92 N -1.47 2.89 -0.34 3.99 -0.00 0.14 -4.75 118.94 119.41 1wrf s TRP 92 Ca 0.37 -3.03 -0.27 0.00 -0.00 0.00 0.00 56.10 53.17 1wrf s TRP 92 Cb -0.15 -2.31 -0.05 0.00 -0.00 0.00 0.00 33.47 30.96 1wrf s TRP 92 CO 0.19 -0.65 2.27 -0.80 -0.00 0.00 0.00 176.95 177.95 1wrf s ASN 93 N -0.80 5.08 0.47 5.86 0.01 -1.22 -1.64 114.94 122.70 1wrf s ASN 93 Ca 0.24 1.52 -0.23 0.00 -0.71 0.00 0.00 52.86 53.68 1wrf s ASN 93 Cb -0.09 -2.51 -0.08 0.00 0.41 0.00 0.00 41.25 38.98 1wrf s ASN 93 CO -0.13 -2.31 1.17 0.52 -1.51 0.00 0.00 177.10 174.84 1wrf n VAL 94 N 7.83 2.94 0.27 1.60 0.31 -1.13 -4.62 118.33 125.54 1wrf n VAL 94 Ca 0.32 -0.50 0.03 0.00 -0.01 0.00 0.00 64.34 64.18 1wrf n VAL 94 Cb 0.49 -1.41 0.15 0.00 -0.91 0.00 0.00 33.84 32.16 1wrf n VAL 94 CO 0.00 0.00 0.00 -0.81 -1.32 0.00 0.00 176.83 174.70 1wrf n PRO 95 N -0.29 0.05 0.00 5.55 -0.04 -1.26 -4.22 135.00 134.79 1wrf n PRO 95 Ca 0.09 0.29 0.00 0.00 -0.04 0.00 0.00 63.50 63.84 1wrf n PRO 95 Cb 0.42 -1.50 0.00 0.00 -0.04 0.00 0.00 33.50 32.38 1wrf n PRO 95 CO 0.00 0.00 0.00 1.63 -0.04 0.00 0.00 175.50 177.09 1wrf n LYS 96 N -1.37 0.00 -0.01 0.54 5.02 -1.26 -4.71 118.16 116.36 1wrf n LYS 96 Ca 0.02 0.00 -0.05 0.00 -2.02 0.00 0.00 58.31 56.26 1wrf n LYS 96 Cb 0.06 -2.04 -0.12 0.00 -0.02 0.00 0.00 35.03 32.91 1wrf n LYS 96 CO 0.00 0.00 0.00 0.44 -0.52 0.00 0.00 177.40 177.32 1wrf n ILE 97 N -1.98 1.43 -1.24 -0.18 -5.35 -1.26 -4.77 119.36 106.01 1wrf n ILE 97 Ca 0.00 -0.76 -0.54 0.00 -0.27 0.00 0.00 62.75 61.17 1wrf n ILE 97 Cb 0.00 -0.88 -0.10 0.00 -1.74 0.00 0.00 39.64 36.93 1wrf n ILE 97 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1wrf n ALA 98 N -2.51 -0.31 -1.79 -1.28 0.00 -1.26 -4.86 120.51 108.50 1wrf n ALA 98 Ca -0.16 0.26 -0.30 0.00 0.00 0.00 0.00 53.44 53.25 1wrf n ALA 98 Cb 0.98 -1.75 0.19 0.00 0.00 0.00 0.00 19.45 18.88 1wrf n ALA 98 CO 0.00 0.00 0.00 -1.25 0.00 0.00 0.00 177.50 176.25 1wrf s PRO 99 N 4.24 0.35 -1.44 0.00 0.04 -1.26 -4.74 135.00 132.20 1wrf s PRO 99 Ca 0.99 -0.34 -0.12 0.00 0.04 0.00 0.00 61.00 61.56 1wrf s PRO 99 Cb -1.30 -1.81 0.06 0.00 0.04 0.00 0.00 34.50 31.49 1wrf s PRO 99 CO 0.62 -2.62 2.24 1.63 0.04 0.00 0.00 177.00 178.91 1wrf n LYS 100 N -3.93 3.14 -2.20 4.56 5.02 -1.26 -4.57 118.16 118.93 1wrf n LYS 100 Ca 0.15 -2.77 -0.43 0.00 -2.02 0.00 0.00 58.31 53.24 1wrf n LYS 100 Cb 0.59 -3.15 -0.02 0.00 -0.02 0.00 0.00 35.03 32.43 1wrf n LYS 100 CO 0.00 0.00 0.00 0.45 -0.52 0.00 0.00 177.40 177.33 1wrf s SER 101 N 2.54 6.72 0.29 4.39 0.15 -1.23 -4.84 113.70 121.72 1wrf s SER 101 Ca 0.48 1.88 -0.01 0.00 0.70 0.00 0.00 55.95 58.99 1wrf s SER 101 Cb 0.14 -2.54 0.65 0.00 -1.71 0.00 0.00 66.02 62.56 1wrf s SER 101 CO -0.07 -0.93 1.58 1.05 1.20 0.00 0.00 173.24 176.07 1wrf h GLU 102 N 9.26 0.02 -5.11 5.44 4.11 -1.89 -2.63 114.58 123.78 1wrf h GLU 102 Ca -0.33 -0.00 -0.44 0.00 0.07 0.00 0.00 59.36 58.66 1wrf h GLU 102 Cb 1.14 -0.00 -0.28 0.00 0.50 0.00 0.00 28.75 30.11 1wrf h GLU 102 CO 0.97 0.01 -0.80 1.21 0.07 0.00 0.00 179.01 180.48 1wrf s ASN 103 N -5.09 1.46 0.01 3.06 3.84 -1.26 -4.36 114.94 112.60 1wrf s ASN 103 Ca -0.13 -0.28 0.04 0.00 0.21 0.00 0.00 52.86 52.69 1wrf s ASN 103 Cb 0.28 -0.14 -0.01 0.00 -0.55 0.00 0.00 41.25 40.82 1wrf s ASN 103 CO 0.78 0.11 -0.11 -0.69 -2.79 0.00 0.00 177.10 174.40 1wrf s VAL 104 N -0.44 0.87 -0.21 -5.21 1.01 -0.21 -2.87 120.40 113.34 1wrf s VAL 104 Ca 0.04 -0.66 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1wrf s VAL 104 Cb -0.06 -0.76 0.02 0.00 0.00 0.00 0.00 36.38 35.59 1wrf s VAL 104 CO -0.00 0.10 -0.14 -0.69 0.00 0.00 0.00 175.10 174.37 1wrf s VAL 105 N -0.53 2.36 -0.14 2.92 1.01 -1.03 -4.05 120.40 120.95 1wrf s VAL 105 Ca 0.02 -1.01 -0.07 0.00 0.00 0.00 0.00 61.98 60.92 1wrf s VAL 105 Cb -0.06 -2.10 -0.04 0.00 0.00 0.00 0.00 36.38 34.18 1wrf s VAL 105 CO 0.00 0.38 0.10 -0.69 0.00 0.00 0.00 175.10 174.89 1wrf s VAL 106 N 1.29 5.15 -0.23 2.92 1.01 -1.25 -1.26 120.40 128.03 1wrf s VAL 106 Ca 0.02 0.08 -0.01 0.00 0.00 0.00 0.00 61.98 62.07 1wrf s VAL 106 Cb -0.15 -3.27 0.02 0.00 0.00 0.00 0.00 36.38 32.99 1wrf s VAL 106 CO -0.09 0.55 -0.09 -0.89 0.00 0.00 0.00 175.10 174.57 1wrf s THR 107 N -0.44 2.70 -0.12 3.92 2.01 -0.31 -1.49 115.64 121.91 1wrf s THR 107 Ca 0.11 -0.98 -0.15 0.00 0.31 0.00 0.00 61.69 60.98 1wrf s THR 107 Cb -0.12 -2.31 -0.05 0.00 0.01 0.00 0.00 72.50 70.03 1wrf s THR 107 CO 0.02 0.29 0.37 0.54 -0.69 0.00 0.00 174.62 175.15 1wrf s VAL 108 N 1.32 5.23 -0.05 3.82 0.11 -0.60 -2.21 120.40 128.02 1wrf s VAL 108 Ca 0.01 0.72 -0.02 0.00 -2.93 0.00 0.00 61.98 59.76 1wrf s VAL 108 Cb -0.16 -3.70 0.04 0.00 -1.53 0.00 0.00 36.38 31.03 1wrf s VAL 108 CO -0.06 0.41 0.10 -0.75 -3.33 0.00 0.00 175.10 171.47 1wrf s LYS 109 N 0.18 0.03 -0.12 1.54 2.20 0.13 0.03 119.74 123.73 1wrf s LYS 109 Ca 0.21 0.30 -0.05 0.00 -0.36 0.00 0.00 55.97 56.07 1wrf s LYS 109 Cb -0.14 -0.22 -0.04 0.00 -1.51 0.00 0.00 37.83 35.92 1wrf s LYS 109 CO 0.08 -0.17 0.07 -0.51 -0.36 0.00 0.00 175.35 174.46 1wrf s LEU 110 N 1.17 3.97 -0.12 5.43 1.43 -0.96 0.14 118.68 129.74 1wrf s LEU 110 Ca -0.09 0.27 -0.02 0.00 -1.03 0.00 0.00 54.13 53.27 1wrf s LEU 110 Cb -0.12 -1.95 0.04 0.00 0.03 0.00 0.00 46.19 44.18 1wrf s LEU 110 CO -0.05 0.35 0.00 -0.63 0.23 0.00 0.00 176.35 176.25 1wrf s ILE 111 N -0.69 0.55 0.00 -0.59 1.09 0.37 0.20 121.20 122.12 1wrf s ILE 111 Ca 0.12 -0.20 0.00 0.00 -1.10 0.00 0.00 60.65 59.47 1wrf s ILE 111 Cb -0.12 -0.81 0.00 0.00 -1.06 0.00 0.00 42.46 40.47 1wrf s ILE 111 CO 0.02 0.10 0.00 0.61 -0.10 0.00 0.00 174.94 175.58 1wrf n GLY 112 N 5.07 1.03 0.35 6.18 0.00 -0.51 -0.92 105.19 116.39 1wrf n GLY 112 Ca -0.09 -0.84 0.06 0.00 0.00 0.00 0.00 46.02 45.16 1wrf n GLY 112 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1wrf n ASP 113 N 0.00 1.58 -0.09 1.61 -0.08 -1.25 -4.44 116.55 113.88 1wrf n ASP 113 Ca 0.00 -1.29 0.04 0.00 -1.51 0.00 0.00 54.79 52.03 1wrf n ASP 113 Cb 0.00 0.35 -0.02 0.00 2.34 0.00 0.00 41.12 43.79 1wrf n ASP 113 CO 0.00 0.00 0.00 -3.20 0.12 0.00 0.00 177.20 174.12 1wrf n ASN 114 N 0.04 0.71 0.00 1.67 5.15 -1.26 -5.10 115.26 116.47 1wrf n ASN 114 Ca 0.06 -0.85 0.00 0.00 -0.60 0.00 0.00 54.58 53.19 1wrf n ASN 114 Cb 0.29 0.74 0.00 0.00 -0.53 0.00 0.00 39.78 40.28 1wrf n ASN 114 CO 0.00 0.00 0.00 0.61 1.40 0.00 0.00 177.26 179.27 1wrf n GLY 115 N 1.00 -0.32 3.49 8.20 0.00 -1.26 -5.06 105.19 111.23 1wrf n GLY 115 Ca 0.02 -0.80 -0.43 0.00 0.00 0.00 0.00 46.02 44.81 1wrf n GLY 115 CO 0.00 0.00 0.00 0.14 0.00 0.00 0.00 173.32 173.46 1wrf s VAL 116 N -4.00 4.82 0.23 1.61 1.01 -1.26 -1.43 120.40 121.38 1wrf s VAL 116 Ca 0.00 -0.16 -0.06 0.00 0.00 0.00 0.00 61.98 61.76 1wrf s VAL 116 Cb 0.00 -4.27 0.19 0.00 0.00 0.00 0.00 36.38 32.30 1wrf s VAL 116 CO 0.00 -0.73 1.82 -0.07 0.00 0.00 0.00 175.10 176.12 1wrf h LEU 117 N 9.80 0.67 0.00 3.92 3.38 0.19 -3.46 115.31 129.81 1wrf h LEU 117 Ca -0.26 0.04 -0.20 0.00 0.09 0.00 0.00 57.88 57.55 1wrf h LEU 117 Cb 1.09 -0.10 -0.05 0.00 0.09 0.00 0.00 40.66 41.70 1wrf h LEU 117 CO 0.94 0.41 -0.09 0.00 0.09 0.00 0.00 178.44 179.78 1wrf n ALA 118 N -2.37 -0.29 -3.59 1.53 0.00 -0.93 -4.34 120.51 110.52 1wrf n ALA 118 Ca 0.12 -1.17 -0.09 0.00 0.00 0.00 0.00 53.44 52.30 1wrf n ALA 118 Cb 0.23 0.94 -0.05 0.00 0.00 0.00 0.00 19.45 20.57 1wrf n ALA 118 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wrf s ALA 120 N -1.13 -0.92 -0.12 0.00 0.00 0.10 -3.09 121.76 116.59 1wrf s ALA 120 Ca 0.00 0.65 -0.01 0.00 0.00 0.00 0.00 51.96 52.60 1wrf s ALA 120 Cb -0.01 -0.16 0.04 0.00 0.00 0.00 0.00 23.12 23.00 1wrf s ALA 120 CO -0.00 -0.24 -0.01 0.42 0.00 0.00 0.00 175.76 175.92 1wrf s ILE 121 N -0.83 0.64 0.08 0.00 1.01 -1.01 -1.56 121.20 119.54 1wrf s ILE 121 Ca -0.09 -0.24 -0.15 0.00 0.00 0.00 0.00 60.65 60.17 1wrf s ILE 121 Cb -0.04 -0.87 -0.06 0.00 0.01 0.00 0.00 42.46 41.50 1wrf s ILE 121 CO 0.04 0.14 0.51 0.00 0.00 0.00 0.00 174.94 175.62 1wrf s ALA 122 N 1.84 3.62 0.00 9.38 0.00 -0.55 -1.53 121.76 134.52 1wrf s ALA 122 Ca 0.03 -0.12 0.00 0.00 0.00 0.00 0.00 51.96 51.86 1wrf s ALA 122 Cb -0.14 -2.50 0.00 0.00 0.00 0.00 0.00 23.12 20.48 1wrf s ALA 122 CO -0.07 0.45 0.00 0.25 0.00 0.00 0.00 175.76 176.40 1wrf n THR 123 N 1.32 0.00 -1.59 0.00 -2.24 -1.26 -3.91 114.28 106.59 1wrf n THR 123 Ca -0.09 0.00 -0.59 0.00 -2.27 0.00 0.00 64.05 61.10 1wrf n THR 123 Cb 0.52 -0.55 -0.09 0.00 -2.10 0.00 0.00 70.33 68.11 1wrf n THR 123 CO 0.00 0.00 0.00 1.41 -0.57 0.00 0.00 175.07 175.91 1wrf n HIS 124 N -0.33 1.77 -3.60 4.78 8.25 -1.26 -4.70 115.22 120.12 1wrf n HIS 124 Ca 0.00 0.64 -0.11 0.00 -0.26 0.00 0.00 57.72 57.99 1wrf n HIS 124 Cb 0.00 -2.40 -0.06 0.00 1.12 0.00 0.00 29.99 28.65 1wrf n HIS 124 CO 0.00 0.00 0.00 0.20 0.64 0.00 0.00 176.34 177.18 1wrf s GLY 125 N 4.56 -0.28 -0.15 -1.41 0.00 -1.26 -4.53 107.32 104.26 1wrf s GLY 125 Ca 1.05 2.24 -0.11 0.00 0.00 0.00 0.00 44.72 47.90 1wrf s GLY 125 CO 0.66 1.45 0.38 0.54 0.00 0.00 0.00 173.10 176.13 1wrf s LYS 126 N -0.38 0.41 -0.04 2.90 1.02 0.14 -1.04 119.74 122.75 1wrf s LYS 126 Ca -0.00 0.62 -0.00 0.00 0.02 0.00 0.00 55.97 56.60 1wrf s LYS 126 Cb -0.03 0.11 -0.04 0.00 -0.52 0.00 0.00 37.83 37.35 1wrf s LYS 126 CO -0.01 -0.10 0.02 0.42 -0.92 0.00 0.00 175.35 174.76 1wrf s ILE 127 N 0.70 4.35 0.41 2.17 1.01 -0.99 -1.67 121.20 127.18 1wrf s ILE 127 Ca -0.04 -0.42 0.04 0.00 0.00 0.00 0.00 60.65 60.23 1wrf s ILE 127 Cb -0.05 -2.91 -0.03 0.00 0.01 0.00 0.00 42.46 39.48 1wrf s ILE 127 CO -0.05 0.46 0.12 -0.13 0.00 0.00 0.00 174.94 175.34 1wrf s ARG 128 N -1.33 1.92 0.00 2.79 0.52 -0.78 -3.55 118.95 118.52 1wrf s ARG 128 Ca 0.18 -2.17 0.26 0.00 -0.52 0.00 0.00 55.73 53.48 1wrf s ARG 128 Cb -0.12 -0.65 0.68 0.00 0.52 0.00 0.00 34.95 35.38 1wrf s ARG 128 CO 0.08 -0.46 1.54 -3.47 0.02 0.00 0.00 175.30 173.01