#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 1.86 0.39 -0.67 -2.07 -1.26 -4.10 119.66 113.81 1wrf s GLN 2 Ca 0.00 1.32 0.06 0.00 -1.82 0.00 0.00 55.36 54.92 1wrf s GLN 2 Cb 0.00 -1.84 0.00 0.00 -1.09 0.00 0.00 33.01 30.08 1wrf s GLN 2 CO 0.00 -1.96 0.54 0.14 -1.32 0.00 0.00 175.29 172.69 1wrf s VAL 3 N -2.78 3.59 -0.20 3.63 -7.23 -1.24 -3.85 120.40 112.31 1wrf s VAL 3 Ca 0.63 -0.94 -0.18 0.00 -1.81 0.00 0.00 61.98 59.68 1wrf s VAL 3 Cb -0.19 -3.24 -0.03 0.00 0.56 0.00 0.00 36.38 33.48 1wrf s VAL 3 CO 0.56 -0.10 0.48 -0.62 -0.31 0.00 0.00 175.10 175.11 1wrf s ASP 4 N -4.26 6.52 -0.01 4.85 2.15 -1.26 -4.81 116.67 119.85 1wrf s ASP 4 Ca 0.50 0.62 -0.10 0.00 0.43 0.00 0.00 52.55 54.00 1wrf s ASP 4 Cb -0.10 -2.27 0.01 0.00 -0.30 0.00 0.00 42.92 40.26 1wrf s ASP 4 CO 0.33 -0.16 0.20 0.68 -0.17 0.00 0.00 175.17 176.05 1wrf s VAL 5 N 1.58 0.07 -0.34 1.11 -7.23 -1.26 -3.37 120.40 110.96 1wrf s VAL 5 Ca 0.22 -0.56 -0.07 0.00 -1.81 0.00 0.00 61.98 59.77 1wrf s VAL 5 Cb -0.15 -0.47 0.04 0.00 0.56 0.00 0.00 36.38 36.35 1wrf s VAL 5 CO 0.09 -0.31 0.11 -0.54 -0.31 0.00 0.00 175.10 174.14 1wrf s LYS 6 N -1.22 2.66 0.41 4.82 1.02 -0.27 -4.84 119.74 122.32 1wrf s LYS 6 Ca -0.13 -1.15 -0.25 0.00 0.02 0.00 0.00 55.97 54.46 1wrf s LYS 6 Cb -0.06 -3.47 -0.11 0.00 -0.52 0.00 0.00 37.83 33.67 1wrf s LYS 6 CO 0.02 -0.65 1.10 -0.40 -0.92 0.00 0.00 175.35 174.50 1wrf n ASP 7 N 4.82 1.73 -0.00 2.83 5.75 -1.26 -2.83 116.55 127.59 1wrf n ASP 7 Ca -0.13 1.08 0.03 0.00 -0.01 0.00 0.00 54.79 55.76 1wrf n ASP 7 Cb 0.45 -1.40 -0.04 0.00 -1.03 0.00 0.00 41.12 39.10 1wrf n ASP 7 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1wrf h ALA 9 N 0.66 -0.70 0.00 0.00 0.00 -1.86 -3.47 119.26 113.88 1wrf h ALA 9 Ca 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 54.91 54.83 1wrf h ALA 9 Cb 0.18 0.14 0.00 0.00 0.00 0.00 0.00 17.79 18.11 1wrf h ALA 9 CO 0.00 -0.67 0.00 -1.71 0.00 0.00 0.00 179.25 176.87 1wrf n ASN 10 N -3.45 0.00 -1.54 0.00 4.05 -1.26 -4.89 115.26 108.17 1wrf n ASN 10 Ca -0.04 0.00 -0.14 0.00 0.45 0.00 0.00 54.58 54.85 1wrf n ASN 10 Cb 0.14 0.00 -0.05 0.00 1.23 0.00 0.00 39.78 41.10 1wrf n ASN 10 CO 0.00 0.00 0.00 -3.20 -3.05 0.00 0.00 177.26 171.01 1wrf n ASN 11 N 0.00 -3.71 0.35 1.20 4.05 -1.26 -4.81 115.26 111.07 1wrf n ASN 11 Ca 0.00 0.32 -0.14 0.00 0.45 0.00 0.00 54.58 55.21 1wrf n ASN 11 Cb 0.00 -3.40 -0.07 0.00 1.23 0.00 0.00 39.78 37.54 1wrf n ASN 11 CO 0.00 0.00 0.00 -0.33 -3.05 0.00 0.00 177.26 173.88 1wrf h GLU 12 N 0.00 -0.88 -6.55 1.20 4.39 -1.92 -3.42 114.58 107.40 1wrf h GLU 12 Ca -0.29 0.06 -0.54 0.00 0.34 0.00 0.00 59.36 58.93 1wrf h GLU 12 Cb 0.95 0.20 0.05 0.00 -0.10 0.00 0.00 28.75 29.85 1wrf h GLU 12 CO 0.41 -0.59 1.03 -0.89 -1.16 0.00 0.00 179.01 177.81 1wrf n ILE 13 N -5.03 0.20 0.25 3.13 2.08 -1.26 -3.40 119.36 115.33 1wrf n ILE 13 Ca -0.11 -0.04 0.14 0.00 0.56 0.00 0.00 62.75 63.30 1wrf n ILE 13 Cb 0.36 -1.98 0.33 0.00 -0.75 0.00 0.00 39.64 37.59 1wrf n ILE 13 CO 0.00 0.00 0.00 0.11 0.56 0.00 0.00 176.55 177.22 1wrf h LYS 14 N 7.59 0.00 0.00 0.38 1.79 -1.36 -3.47 116.57 121.50 1wrf h LYS 14 Ca -0.45 0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.02 1wrf h LYS 14 Cb 1.22 0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.87 1wrf h LYS 14 CO 0.94 0.00 0.00 1.17 -1.08 0.00 0.00 179.45 180.48 1wrf n LYS 15 N -3.07 0.00 -3.98 3.15 4.81 -1.26 -5.02 118.16 112.79 1wrf n LYS 15 Ca 0.03 0.00 -0.35 0.00 -0.87 0.00 0.00 58.31 57.12 1wrf n LYS 15 Cb 0.46 0.00 -0.13 0.00 0.02 0.00 0.00 35.03 35.38 1wrf n LYS 15 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1wrf s VAL 16 N 0.00 3.98 0.09 3.15 1.01 -1.26 -3.69 120.40 123.67 1wrf s VAL 16 Ca 0.00 -0.30 0.09 0.00 0.00 0.00 0.00 61.98 61.77 1wrf s VAL 16 Cb 0.00 -2.81 -0.04 0.00 0.00 0.00 0.00 36.38 33.53 1wrf s VAL 16 CO 0.00 0.41 -0.20 -0.04 0.00 0.00 0.00 175.10 175.27 1wrf s MET 17 N 1.18 1.82 0.21 2.72 1.00 -0.90 -3.70 119.30 121.63 1wrf s MET 17 Ca 0.03 -1.14 0.06 0.00 0.00 0.00 0.00 55.69 54.64 1wrf s MET 17 Cb -0.14 -2.10 -0.04 0.00 0.00 0.00 0.00 34.83 32.55 1wrf s MET 17 CO 0.02 0.50 0.22 0.08 0.00 0.00 0.00 175.02 175.84 1wrf s VAL 18 N -1.04 4.73 0.53 -6.03 1.01 -1.26 -1.61 120.40 116.72 1wrf s VAL 18 Ca 0.16 -1.15 0.40 0.00 0.00 0.00 0.00 61.98 61.39 1wrf s VAL 18 Cb -0.10 -3.51 0.61 0.00 0.00 0.00 0.00 36.38 33.38 1wrf s VAL 18 CO 0.07 -0.25 1.68 -2.24 0.00 0.00 0.00 175.10 174.37 1wrf h ASP 19 N 1.75 0.06 0.00 3.32 2.03 -1.89 -3.40 116.42 118.29 1wrf h ASP 19 Ca -0.49 0.03 0.00 0.00 -0.73 0.00 0.00 57.03 55.84 1wrf h ASP 19 Cb 1.22 0.02 0.00 0.00 -0.83 0.00 0.00 39.33 39.74 1wrf h ASP 19 CO 0.62 -0.02 0.00 0.61 -1.03 0.00 0.00 179.24 179.42 1wrf n GLY 20 N -1.78 -0.35 0.45 7.15 0.00 -1.26 -4.62 105.19 104.78 1wrf n GLY 20 Ca 0.35 0.71 -0.02 0.00 0.00 0.00 0.00 46.02 47.06 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 -3.00 0.00 0.00 0.00 8.25 -1.26 -4.93 115.22 114.27 1wrf n HIS 22 Ca -0.03 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.43 1wrf n HIS 22 Cb 0.10 0.00 0.00 0.00 1.12 0.00 0.00 29.99 31.21 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 0.00 1.00 0.53 -1.41 0.00 -1.25 -4.41 105.19 99.66 1wrf n GLY 23 Ca 0.00 -1.54 0.43 0.00 0.00 0.00 0.00 46.02 44.91 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 0.16 -3.98 1.61 0.87 -1.92 -3.35 113.55 106.94 1wrf h SER 24 Ca 0.00 0.12 -0.48 0.00 -1.23 0.00 0.00 61.79 60.20 1wrf h SER 24 Cb 0.00 0.12 0.16 0.00 -0.44 0.00 0.00 62.40 62.24 1wrf h SER 24 CO 0.00 -0.19 0.21 -1.81 -0.53 0.00 0.00 176.83 174.51 1wrf s ASP 25 N -4.22 3.02 0.69 6.23 1.11 -1.26 -4.80 116.67 117.45 1wrf s ASP 25 Ca -0.07 1.59 -0.11 0.00 0.18 0.00 0.00 52.55 54.14 1wrf s ASP 25 Cb 0.30 -2.25 0.01 0.00 1.07 0.00 0.00 42.92 42.04 1wrf s ASP 25 CO 0.84 -2.94 1.07 -2.16 1.18 0.00 0.00 175.17 173.16 1wrf s PRO 26 N -4.82 2.97 0.17 8.23 0.04 -1.26 -4.76 135.00 135.57 1wrf s PRO 26 Ca 0.65 0.69 0.10 0.00 0.04 0.00 0.00 61.00 62.47 1wrf s PRO 26 Cb -0.20 -2.01 -0.04 0.00 0.04 0.00 0.00 34.50 32.29 1wrf s PRO 26 CO 0.58 -1.01 -0.16 0.00 0.04 0.00 0.00 177.00 176.45 1wrf s ILE 28 N -1.59 4.12 -0.27 0.00 -1.09 -1.25 -1.04 121.20 120.08 1wrf s ILE 28 Ca 0.22 -1.09 -0.19 0.00 -2.23 0.00 0.00 60.65 57.36 1wrf s ILE 28 Cb -0.09 -3.36 -0.02 0.00 -1.58 0.00 0.00 42.46 37.41 1wrf s ILE 28 CO 0.12 -0.26 0.57 -0.63 -1.23 0.00 0.00 174.94 173.52 1wrf s ILE 29 N 1.46 5.02 -0.36 2.92 1.01 -0.89 -4.84 121.20 125.51 1wrf s ILE 29 Ca 0.00 0.93 -0.26 0.00 0.00 0.00 0.00 60.65 61.33 1wrf s ILE 29 Cb -0.20 -3.90 0.01 0.00 0.01 0.00 0.00 42.46 38.39 1wrf s ILE 29 CO 0.04 0.01 0.91 -1.00 0.00 0.00 0.00 174.94 174.90 1wrf s HIS 30 N 2.43 3.09 0.52 3.97 3.76 -1.26 -1.61 115.29 126.18 1wrf s HIS 30 Ca 0.23 0.77 -0.20 0.00 -0.15 0.00 0.00 55.06 55.71 1wrf s HIS 30 Cb -0.15 -3.60 -0.10 0.00 1.11 0.00 0.00 32.58 29.84 1wrf s HIS 30 CO 0.10 -0.80 0.53 -2.13 -0.85 0.00 0.00 174.74 171.59 1wrf n ARG 31 N 6.71 0.56 0.00 1.40 0.63 -0.85 -1.39 116.66 123.71 1wrf n ARG 31 Ca 0.07 0.21 0.00 0.00 -0.92 0.00 0.00 57.85 57.21 1wrf n ARG 31 Cb 0.48 -1.64 0.00 0.00 0.45 0.00 0.00 32.46 31.75 1wrf n ARG 31 CO 0.00 0.00 0.00 0.41 -2.51 0.00 0.00 177.63 175.53 1wrf n GLY 32 N 1.78 2.83 3.91 5.14 0.00 -1.24 -4.95 105.19 112.66 1wrf n GLY 32 Ca 0.11 0.00 -0.28 0.00 0.00 0.00 0.00 46.02 45.85 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 0.00 3.60 0.68 1.61 -2.85 -0.49 -4.70 119.74 117.59 1wrf s LYS 33 Ca 0.00 -0.07 -0.11 0.00 -1.00 0.00 0.00 55.97 54.79 1wrf s LYS 33 Cb 0.00 -2.67 -0.00 0.00 -2.06 0.00 0.00 37.83 33.09 1wrf s LYS 33 CO 0.00 0.23 1.07 -1.25 0.10 0.00 0.00 175.35 175.49 1wrf s PRO 34 N -3.60 3.11 -0.07 1.78 0.04 -1.26 -1.44 135.00 133.56 1wrf s PRO 34 Ca 0.43 0.64 -0.01 0.00 0.04 0.00 0.00 61.00 62.10 1wrf s PRO 34 Cb -0.11 -2.03 0.03 0.00 0.04 0.00 0.00 34.50 32.43 1wrf s PRO 34 CO 0.31 -0.89 -0.01 0.12 0.04 0.00 0.00 177.00 176.56 1wrf s PHE 35 N -3.24 0.71 -0.18 0.56 5.36 0.10 -4.80 117.98 116.50 1wrf s PHE 35 Ca 0.57 -0.20 -0.14 0.00 -0.96 0.00 0.00 56.93 56.20 1wrf s PHE 35 Cb -0.12 -0.78 -0.05 0.00 -0.34 0.00 0.00 43.02 41.73 1wrf s PHE 35 CO 0.53 -0.31 0.30 0.99 -1.46 0.00 0.00 175.22 175.27 1wrf s THR 36 N 1.73 5.29 -0.05 0.12 2.01 -1.26 0.10 115.64 123.58 1wrf s THR 36 Ca 0.01 0.53 -0.02 0.00 0.31 0.00 0.00 61.69 62.52 1wrf s THR 36 Cb -0.13 -3.63 0.04 0.00 0.01 0.00 0.00 72.50 68.79 1wrf s THR 36 CO -0.04 0.35 0.09 -1.48 -0.69 0.00 0.00 174.62 172.85 1wrf s LEU 37 N 0.76 0.35 -0.20 4.42 2.34 -0.70 -3.17 118.68 122.48 1wrf s LEU 37 Ca 0.16 0.17 -0.13 0.00 0.06 0.00 0.00 54.13 54.39 1wrf s LEU 37 Cb -0.13 0.06 -0.05 0.00 -0.56 0.00 0.00 46.19 45.51 1wrf s LEU 37 CO 0.05 -0.21 0.28 -1.61 -1.06 0.00 0.00 176.35 173.79 1wrf s GLU 38 N 1.84 4.17 -0.16 1.48 2.02 -0.64 -3.08 118.70 124.34 1wrf s GLU 38 Ca -0.00 0.00 0.01 0.00 0.02 0.00 0.00 54.97 54.99 1wrf s GLU 38 Cb -0.12 -3.50 0.03 0.00 0.10 0.00 0.00 34.13 30.64 1wrf s GLU 38 CO -0.04 0.09 -0.14 0.00 0.02 0.00 0.00 175.26 175.19 1wrf s ALA 39 N 0.93 1.94 0.05 5.21 0.00 -1.00 -2.12 121.76 126.75 1wrf s ALA 39 Ca 0.14 -1.00 -0.14 0.00 0.00 0.00 0.00 51.96 50.97 1wrf s ALA 39 Cb -0.14 -1.11 -0.06 0.00 0.00 0.00 0.00 23.12 21.81 1wrf s ALA 39 CO 0.05 -0.46 0.44 -0.51 0.00 0.00 0.00 175.76 175.28 1wrf s LEU 40 N 1.45 4.43 -0.20 0.00 1.43 -1.24 -3.10 118.68 121.44 1wrf s LEU 40 Ca 0.04 0.96 -0.24 0.00 -1.03 0.00 0.00 54.13 53.86 1wrf s LEU 40 Cb -0.13 -2.80 0.06 0.00 0.03 0.00 0.00 46.19 43.35 1wrf s LEU 40 CO -0.10 0.25 0.65 0.72 0.23 0.00 0.00 176.35 178.10 1wrf s PHE 41 N -1.21 -0.69 -0.44 0.29 -0.71 -1.07 -1.08 117.98 113.07 1wrf s PHE 41 Ca 0.28 1.59 -0.24 0.00 -1.04 0.00 0.00 56.93 57.53 1wrf s PHE 41 Cb -0.16 0.27 0.02 0.00 -1.21 0.00 0.00 43.02 41.94 1wrf s PHE 41 CO 0.16 -0.39 0.83 -0.51 -1.34 0.00 0.00 175.22 173.97 1wrf s ASP 42 N 0.01 6.47 -0.38 1.98 1.11 -1.22 -1.60 116.67 123.04 1wrf s ASP 42 Ca -0.02 0.06 -0.40 0.00 0.18 0.00 0.00 52.55 52.37 1wrf s ASP 42 Cb -0.04 -2.41 -0.15 0.00 1.07 0.00 0.00 42.92 41.39 1wrf s ASP 42 CO 0.03 -0.93 1.98 0.00 1.18 0.00 0.00 175.17 177.43 1wrf n ALA 43 N 6.82 0.25 1.38 5.23 0.00 0.19 -4.75 120.51 129.61 1wrf n ALA 43 Ca 0.04 0.20 0.03 0.00 0.00 0.00 0.00 53.44 53.71 1wrf n ALA 43 Cb 0.48 -2.27 0.10 0.00 0.00 0.00 0.00 19.45 17.76 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 7.32 1.06 -3.57 0.00 0.23 -1.26 -1.25 115.26 117.79 1wrf n ASN 44 Ca 0.39 -1.98 -0.12 0.00 -0.53 0.00 0.00 54.58 52.33 1wrf n ASN 44 Cb 0.10 -0.13 -0.06 0.00 -2.08 0.00 0.00 39.78 37.62 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 -1.74 0.72 -0.54 -3.83 -2.07 -1.26 -4.89 119.66 106.04 1wrf s GLN 45 Ca 0.14 0.22 -0.24 0.00 -1.82 0.00 0.00 55.36 53.66 1wrf s GLN 45 Cb 0.07 0.34 0.04 0.00 -1.09 0.00 0.00 33.01 32.37 1wrf s GLN 45 CO 0.10 -0.21 0.94 0.54 -1.32 0.00 0.00 175.29 175.33 1wrf s ASN 46 N -1.01 6.35 0.17 12.60 2.20 -1.25 -3.27 114.94 130.73 1wrf s ASN 46 Ca -0.04 -0.31 0.10 0.00 -0.94 0.00 0.00 52.86 51.67 1wrf s ASN 46 Cb -0.01 -2.44 -0.04 0.00 -2.00 0.00 0.00 41.25 36.76 1wrf s ASN 46 CO 0.03 -1.21 -0.21 0.28 -2.94 0.00 0.00 177.10 173.06 1wrf s THR 47 N 3.92 2.04 -0.82 0.54 -1.32 -0.50 -4.86 115.64 114.64 1wrf s THR 47 Ca 0.31 -1.93 0.25 0.00 -1.21 0.00 0.00 61.69 59.10 1wrf s THR 47 Cb -0.12 -1.94 0.02 0.00 -1.51 0.00 0.00 72.50 68.95 1wrf s THR 47 CO 0.20 -0.21 1.37 0.29 -2.21 0.00 0.00 174.62 174.06 1wrf n LYS 48 N 0.35 0.15 -3.78 7.08 4.76 -1.26 -1.05 118.16 124.41 1wrf n LYS 48 Ca -0.13 0.04 -0.13 0.00 -2.87 0.00 0.00 58.31 55.22 1wrf n LYS 48 Cb 0.56 -1.59 -0.12 0.00 -1.84 0.00 0.00 35.03 32.05 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 -3.09 -0.01 0.08 -0.18 -4.23 -1.26 -4.38 115.64 102.57 1wrf s THR 49 Ca 0.09 0.04 0.06 0.00 -1.18 0.00 0.00 61.69 60.70 1wrf s THR 49 Cb 0.16 -0.34 -0.03 0.00 1.34 0.00 0.00 72.50 73.62 1wrf s THR 49 CO 0.71 0.02 -0.17 0.00 -0.54 0.00 0.00 174.62 174.63 1wrf s ALA 50 N 0.43 1.47 -0.00 3.99 0.00 -1.26 -3.89 121.76 122.49 1wrf s ALA 50 Ca -0.02 -1.08 0.02 0.00 0.00 0.00 0.00 51.96 50.87 1wrf s ALA 50 Cb -0.04 -0.18 -0.01 0.00 0.00 0.00 0.00 23.12 22.89 1wrf s ALA 50 CO -0.02 0.27 -0.06 0.21 0.00 0.00 0.00 175.76 176.15 1wrf s LYS 51 N -1.70 0.50 -0.19 0.00 2.20 -0.90 0.11 119.74 119.75 1wrf s LYS 51 Ca 0.02 -0.25 -0.04 0.00 -0.36 0.00 0.00 55.97 55.34 1wrf s LYS 51 Cb -0.10 -0.48 -0.02 0.00 -1.51 0.00 0.00 37.83 35.73 1wrf s LYS 51 CO 0.03 0.13 -0.02 -1.50 -0.36 0.00 0.00 175.35 173.63 1wrf s ILE 52 N -0.22 3.77 -0.14 5.43 2.07 -0.97 -0.86 121.20 130.30 1wrf s ILE 52 Ca 0.02 -0.38 -0.01 0.00 -1.41 0.00 0.00 60.65 58.88 1wrf s ILE 52 Cb -0.03 -2.70 0.03 0.00 0.13 0.00 0.00 42.46 39.90 1wrf s ILE 52 CO -0.00 0.44 -0.06 -1.83 -1.91 0.00 0.00 174.94 171.58 1wrf s GLU 53 N 0.98 1.41 -0.05 3.50 -1.05 -0.43 -4.08 118.70 118.98 1wrf s GLU 53 Ca 0.01 -0.35 -0.16 0.00 -0.15 0.00 0.00 54.97 54.32 1wrf s GLU 53 Cb -0.14 -1.75 -0.05 0.00 -0.44 0.00 0.00 34.13 31.75 1wrf s GLU 53 CO 0.01 -0.35 0.42 0.42 0.95 0.00 0.00 175.26 176.71 1wrf s ILE 54 N 1.70 5.09 -0.09 1.83 1.09 -1.26 -2.89 121.20 126.67 1wrf s ILE 54 Ca 0.03 0.85 0.04 0.00 -1.10 0.00 0.00 60.65 60.47 1wrf s ILE 54 Cb -0.14 -3.74 -0.01 0.00 -1.06 0.00 0.00 42.46 37.52 1wrf s ILE 54 CO -0.08 0.49 -0.23 -0.54 -0.10 0.00 0.00 174.94 174.49 1wrf s LYS 55 N -0.46 2.93 0.19 2.79 1.02 -0.34 -1.41 119.74 124.45 1wrf s LYS 55 Ca 0.24 -0.86 0.10 0.00 0.02 0.00 0.00 55.97 55.47 1wrf s LYS 55 Cb -0.16 -2.30 -0.04 0.00 -0.52 0.00 0.00 37.83 34.80 1wrf s LYS 55 CO 0.12 0.26 -0.14 0.00 -0.92 0.00 0.00 175.35 174.66 1wrf s ALA 56 N 0.16 2.81 0.14 5.17 0.00 -0.87 0.05 121.76 129.21 1wrf s ALA 56 Ca -0.12 -1.53 0.11 0.00 0.00 0.00 0.00 51.96 50.41 1wrf s ALA 56 Cb -0.16 -0.60 -0.04 0.00 0.00 0.00 0.00 23.12 22.32 1wrf s ALA 56 CO 0.07 0.45 -0.26 -1.54 0.00 0.00 0.00 175.76 174.48 1wrf s SER 57 N -2.78 3.32 -0.50 0.00 1.04 0.44 -1.49 113.70 113.73 1wrf s SER 57 Ca 0.23 -0.77 0.06 0.00 0.48 0.00 0.00 55.95 55.95 1wrf s SER 57 Cb -0.08 -0.22 0.21 0.00 0.10 0.00 0.00 66.02 66.02 1wrf s SER 57 CO 0.13 0.17 0.50 0.18 0.98 0.00 0.00 173.24 175.20 1wrf n LEU 58 N 0.80 1.17 -1.85 2.42 4.77 0.19 -2.09 117.00 122.41 1wrf n LEU 58 Ca -0.17 -4.83 -0.01 0.00 -0.03 0.00 0.00 56.01 50.97 1wrf n LEU 58 Cb 0.54 0.11 -0.00 0.00 -2.33 0.00 0.00 43.42 41.73 1wrf n LEU 58 CO 0.24 1.94 -0.01 -0.67 -1.33 0.00 0.00 177.39 177.57 1wrf n ASP 59 N 1.85 -0.69 0.00 -1.43 -0.08 -0.79 -1.67 116.55 113.74 1wrf n ASP 59 Ca 0.25 0.28 0.00 0.00 -1.51 0.00 0.00 54.79 53.81 1wrf n ASP 59 Cb 0.46 -0.89 0.00 0.00 2.34 0.00 0.00 41.12 43.03 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 -0.29 0.86 3.26 0.27 0.00 -1.26 -5.08 105.19 102.95 1wrf n GLY 60 Ca -0.01 0.00 -0.37 0.00 0.00 0.00 0.00 46.02 45.64 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 0.00 4.25 -0.22 0.99 2.96 -0.67 -5.07 118.68 120.93 1wrf s LEU 61 Ca 0.00 -1.16 -0.03 0.00 -0.22 0.00 0.00 54.13 52.72 1wrf s LEU 61 Cb 0.00 -1.85 -0.00 0.00 0.50 0.00 0.00 46.19 44.84 1wrf s LEU 61 CO 0.00 -0.32 -0.06 -0.70 -1.32 0.00 0.00 176.35 173.96 1wrf s GLU 62 N 1.38 3.33 0.27 1.98 2.12 -1.26 0.56 118.70 127.07 1wrf s GLU 62 Ca -0.02 -0.65 0.06 0.00 0.36 0.00 0.00 54.97 54.72 1wrf s GLU 62 Cb -0.20 -2.97 -0.06 0.00 0.26 0.00 0.00 34.13 31.17 1wrf s GLU 62 CO 0.02 -0.21 -0.06 -1.50 -0.54 0.00 0.00 175.26 172.98 1wrf s ILE 63 N 1.46 1.59 -0.46 -3.70 1.10 -0.55 -4.98 121.20 115.65 1wrf s ILE 63 Ca 0.06 -2.12 -0.27 0.00 -0.51 0.00 0.00 60.65 57.81 1wrf s ILE 63 Cb -0.14 -2.40 0.03 0.00 0.15 0.00 0.00 42.46 40.09 1wrf s ILE 63 CO -0.04 -0.33 1.00 -1.81 -2.11 0.00 0.00 174.94 171.65 1wrf s ASP 64 N -3.42 6.55 -0.21 4.50 1.01 -1.26 -2.05 116.67 121.78 1wrf s ASP 64 Ca 0.29 0.24 -0.29 0.00 0.71 0.00 0.00 52.55 53.50 1wrf s ASP 64 Cb 0.04 -2.48 -0.04 0.00 1.01 0.00 0.00 42.92 41.45 1wrf s ASP 64 CO 0.11 -1.11 1.80 -0.69 0.21 0.00 0.00 175.17 175.49 1wrf s VAL 65 N 3.98 3.45 0.00 -1.27 1.01 -0.50 -4.95 120.40 122.12 1wrf s VAL 65 Ca 0.41 0.49 0.00 0.00 0.00 0.00 0.00 61.98 62.88 1wrf s VAL 65 Cb -0.09 -3.49 0.00 0.00 0.00 0.00 0.00 36.38 32.80 1wrf s VAL 65 CO 0.28 -0.23 0.00 -0.81 0.00 0.00 0.00 175.10 174.34 1wrf n PRO 66 N 7.99 0.57 -3.39 2.72 -0.04 -1.26 -4.40 135.00 137.19 1wrf n PRO 66 Ca 0.22 0.00 -0.18 0.00 -0.04 0.00 0.00 63.50 63.49 1wrf n PRO 66 Cb 0.45 0.00 0.07 0.00 -0.04 0.00 0.00 33.50 33.98 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 -0.88 0.00 0.55 0.00 -1.26 -4.70 105.19 103.89 1wrf n GLY 67 Ca 0.00 0.42 0.00 0.00 0.00 0.00 0.00 46.02 46.44 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 -3.66 0.00 -3.91 -0.61 -5.35 -1.26 -2.40 119.36 102.17 1wrf n ILE 68 Ca -0.14 0.00 -0.35 0.00 -0.27 0.00 0.00 62.75 61.99 1wrf n ILE 68 Cb 0.63 0.00 -0.14 0.00 -1.74 0.00 0.00 39.64 38.40 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 1.46 4.73 -0.37 7.28 2.15 -1.26 -4.96 116.67 125.69 1wrf s ASP 69 Ca 0.00 -1.09 -0.02 0.00 0.43 0.00 0.00 52.55 51.88 1wrf s ASP 69 Cb 0.00 -1.71 0.19 0.00 -0.30 0.00 0.00 42.92 41.10 1wrf s ASP 69 CO 0.00 -0.21 2.21 0.35 -0.17 0.00 0.00 175.17 177.35 1wrf n THR 70 N 4.66 2.96 0.00 1.71 -2.24 -1.26 -2.29 114.28 117.83 1wrf n THR 70 Ca -0.14 -2.05 0.00 0.00 -2.27 0.00 0.00 64.05 59.59 1wrf n THR 70 Cb 0.45 -1.39 0.00 0.00 -2.10 0.00 0.00 70.33 67.29 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 0.41 0.00 0.00 3.42 5.15 -1.25 -4.60 115.26 118.39 1wrf n ASN 71 Ca 0.37 0.00 0.03 0.00 -0.60 0.00 0.00 54.58 54.38 1wrf n ASN 71 Cb 0.58 0.00 0.21 0.00 -0.53 0.00 0.00 39.78 40.04 1wrf n ASN 71 CO 0.00 0.00 0.00 0.00 1.40 0.00 0.00 177.26 178.66 1wrf n ALA 72 N 0.00 2.36 0.30 5.20 0.00 0.30 -3.62 120.51 125.04 1wrf n ALA 72 Ca 0.00 -0.04 0.09 0.00 0.00 0.00 0.00 53.44 53.48 1wrf n ALA 72 Cb 0.00 -1.11 0.40 0.00 0.00 0.00 0.00 19.45 18.74 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 -1.91 -3.27 115.15 113.83 1wrf h HIS 74 Ca 0.00 0.00 -0.02 0.00 -1.16 0.00 0.00 60.37 59.19 1wrf h HIS 74 Cb 0.19 0.00 -0.00 0.00 1.06 0.00 0.00 27.41 28.66 1wrf h HIS 74 CO 0.00 0.09 -1.58 1.19 0.86 0.00 0.00 177.93 178.49 1wrf n PHE 75 N -3.13 0.00 -4.21 2.45 3.72 -0.47 -4.99 117.46 110.82 1wrf n PHE 75 Ca 0.03 0.00 -0.24 0.00 -0.05 0.00 0.00 57.45 57.19 1wrf n PHE 75 Cb 0.54 -0.31 -0.07 0.00 -0.94 0.00 0.00 39.48 38.69 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 -2.80 2.75 -0.81 -4.37 -7.23 -0.17 -4.61 120.40 103.16 1wrf s VAL 76 Ca -0.05 -1.82 -0.18 0.00 -1.81 0.00 0.00 61.98 58.12 1wrf s VAL 76 Cb 0.07 -2.90 0.14 0.00 0.56 0.00 0.00 36.38 34.25 1wrf s VAL 76 CO 0.51 -0.17 0.95 -1.59 -0.31 0.00 0.00 175.10 174.49 1wrf s LYS 77 N -3.79 3.44 0.36 4.82 0.00 -1.26 -4.56 119.74 118.75 1wrf s LYS 77 Ca 0.37 -1.72 -0.11 0.00 0.00 0.00 0.00 55.97 54.50 1wrf s LYS 77 Cb -0.01 -4.62 -0.07 0.00 0.00 0.00 0.00 37.83 33.14 1wrf s LYS 77 CO 0.21 -1.63 0.73 0.00 0.00 0.00 0.00 175.35 174.66 1wrf s PRO 79 N -3.51 4.36 -0.41 0.00 0.04 -1.26 -5.05 135.00 129.16 1wrf s PRO 79 Ca 0.51 2.05 -0.29 0.00 0.04 0.00 0.00 61.00 63.32 1wrf s PRO 79 Cb -0.10 -3.23 0.02 0.00 0.04 0.00 0.00 34.50 31.23 1wrf s PRO 79 CO 0.26 -0.34 1.28 -0.51 0.04 0.00 0.00 177.00 177.74 1wrf s LEU 80 N 0.51 3.66 0.34 -3.56 1.43 -0.22 -4.82 118.68 116.02 1wrf s LEU 80 Ca 0.60 0.77 -0.26 0.00 -1.03 0.00 0.00 54.13 54.21 1wrf s LEU 80 Cb -0.36 -3.54 -0.10 0.00 0.03 0.00 0.00 46.19 42.22 1wrf s LEU 80 CO 0.34 -1.29 0.98 -0.69 0.23 0.00 0.00 176.35 175.92 1wrf s VAL 81 N 4.85 4.02 -0.29 -1.59 1.01 -1.26 -1.41 120.40 125.73 1wrf s VAL 81 Ca 0.55 1.68 -0.28 0.00 0.00 0.00 0.00 61.98 63.92 1wrf s VAL 81 Cb -0.12 -3.93 -0.02 0.00 0.00 0.00 0.00 36.38 32.31 1wrf s VAL 81 CO 0.30 0.13 1.82 -0.75 0.00 0.00 0.00 175.10 176.61 1wrf s LYS 82 N -2.09 3.41 0.00 2.72 2.20 -1.20 -1.95 119.74 122.82 1wrf s LYS 82 Ca 0.51 1.57 0.00 0.00 -0.36 0.00 0.00 55.97 57.69 1wrf s LYS 82 Cb -0.21 -4.19 0.00 0.00 -1.51 0.00 0.00 37.83 31.92 1wrf s LYS 82 CO 0.26 -1.77 0.00 0.41 -0.36 0.00 0.00 175.35 173.90 1wrf n GLY 83 N 5.32 1.45 3.84 5.54 0.00 -0.38 -4.85 105.19 116.11 1wrf n GLY 83 Ca 0.23 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.96 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 3.11 -0.01 1.61 2.00 -0.82 -4.89 119.66 120.66 1wrf s GLN 84 Ca 0.00 -0.64 -0.01 0.00 -2.00 0.00 0.00 55.36 52.71 1wrf s GLN 84 Cb 0.00 -2.83 -0.04 0.00 0.80 0.00 0.00 33.01 30.94 1wrf s GLN 84 CO 0.00 0.56 0.09 -1.14 -0.50 0.00 0.00 175.29 174.29 1wrf s GLN 85 N -2.67 3.11 0.03 1.67 0.74 -1.26 -0.64 119.66 120.63 1wrf s GLN 85 Ca 0.32 -0.45 0.06 0.00 0.05 0.00 0.00 55.36 55.34 1wrf s GLN 85 Cb -0.12 -2.89 -0.02 0.00 1.10 0.00 0.00 33.01 31.08 1wrf s GLN 85 CO 0.25 0.66 -0.19 0.71 -0.55 0.00 0.00 175.29 176.16 1wrf s TYR 86 N -1.18 1.69 -0.28 1.67 1.51 -0.63 -4.93 117.35 115.20 1wrf s TYR 86 Ca 0.22 -0.35 -0.06 0.00 -1.01 0.00 0.00 57.07 55.87 1wrf s TYR 86 Cb -0.12 -1.03 0.01 0.00 -0.11 0.00 0.00 41.96 40.71 1wrf s TYR 86 CO 0.13 0.05 0.05 -0.51 -1.11 0.00 0.00 175.55 174.16 1wrf s ASP 87 N -0.95 4.96 -0.23 2.29 1.01 -1.26 -2.60 116.67 119.88 1wrf s ASP 87 Ca 0.07 -0.66 -0.04 0.00 0.71 0.00 0.00 52.55 52.62 1wrf s ASP 87 Cb -0.08 -1.85 -0.01 0.00 1.01 0.00 0.00 42.92 42.00 1wrf s ASP 87 CO 0.01 -0.16 -0.02 -0.51 0.21 0.00 0.00 175.17 174.71 1wrf s ILE 88 N 1.49 3.52 -0.28 0.77 2.07 -1.18 -4.55 121.20 123.03 1wrf s ILE 88 Ca 0.03 -0.51 -0.16 0.00 -1.41 0.00 0.00 60.65 58.59 1wrf s ILE 88 Cb -0.17 -2.64 -0.03 0.00 0.13 0.00 0.00 42.46 39.75 1wrf s ILE 88 CO 0.01 0.36 0.44 -0.75 -1.91 0.00 0.00 174.94 173.09 1wrf s LYS 89 N 1.49 3.98 0.01 3.50 2.20 -1.26 -2.39 119.74 127.27 1wrf s LYS 89 Ca 0.05 0.10 0.03 0.00 -0.36 0.00 0.00 55.97 55.80 1wrf s LYS 89 Cb -0.15 -3.67 -0.01 0.00 -1.51 0.00 0.00 37.83 32.48 1wrf s LYS 89 CO -0.02 -0.35 -0.10 -0.47 -0.36 0.00 0.00 175.35 174.05 1wrf s TYR 90 N 2.18 0.90 0.10 4.03 5.04 -1.18 -4.90 117.35 123.52 1wrf s TYR 90 Ca 0.17 -0.26 -0.12 0.00 -2.44 0.00 0.00 57.07 54.42 1wrf s TYR 90 Cb -0.16 -0.56 -0.06 0.00 0.35 0.00 0.00 41.96 41.53 1wrf s TYR 90 CO 0.10 -0.01 0.46 0.95 -1.34 0.00 0.00 175.55 175.71 1wrf s THR 91 N -0.55 4.99 -0.35 4.34 -4.23 -1.26 -1.72 115.64 116.85 1wrf s THR 91 Ca 0.01 0.66 0.01 0.00 -1.18 0.00 0.00 61.69 61.20 1wrf s THR 91 Cb -0.06 -3.69 0.11 0.00 1.34 0.00 0.00 72.50 70.20 1wrf s THR 91 CO 0.00 0.31 0.12 0.86 -0.54 0.00 0.00 174.62 175.37 1wrf s TRP 92 N -1.38 2.44 -0.43 3.99 -0.00 0.28 -4.78 118.94 119.06 1wrf s TRP 92 Ca 0.34 -2.31 -0.27 0.00 -0.00 0.00 0.00 56.10 53.86 1wrf s TRP 92 Cb -0.15 -2.16 -0.06 0.00 -0.00 0.00 0.00 33.47 31.10 1wrf s TRP 92 CO 0.18 -0.88 2.26 -0.80 -0.00 0.00 0.00 176.95 177.72 1wrf s ASN 93 N 1.08 4.86 0.48 5.86 0.01 -1.01 0.03 114.94 126.26 1wrf s ASN 93 Ca 0.12 1.20 -0.24 0.00 -0.71 0.00 0.00 52.86 53.23 1wrf s ASN 93 Cb -0.20 -2.51 -0.07 0.00 0.41 0.00 0.00 41.25 38.88 1wrf s ASN 93 CO -0.14 -2.53 1.37 0.52 -1.51 0.00 0.00 177.10 174.81 1wrf n VAL 94 N 7.82 3.13 -2.23 1.60 0.31 -0.52 -4.62 118.33 123.81 1wrf n VAL 94 Ca 0.32 -0.50 -0.42 0.00 -0.01 0.00 0.00 64.34 63.73 1wrf n VAL 94 Cb 0.52 -1.73 -0.03 0.00 -0.91 0.00 0.00 33.84 31.69 1wrf n VAL 94 CO 0.00 0.00 0.00 -2.16 -1.32 0.00 0.00 176.83 173.35 1wrf s PRO 95 N -2.56 4.23 0.00 5.55 0.04 -1.26 -3.69 135.00 137.30 1wrf s PRO 95 Ca 0.65 1.92 0.10 0.00 0.04 0.00 0.00 61.00 63.71 1wrf s PRO 95 Cb -0.45 -3.79 0.60 0.00 0.04 0.00 0.00 34.50 30.91 1wrf s PRO 95 CO 0.55 -0.72 1.09 1.17 0.04 0.00 0.00 177.00 179.13 1wrf n LYS 96 N 6.46 0.30 0.02 4.56 0.00 -1.26 -1.87 118.16 126.37 1wrf n LYS 96 Ca 0.15 0.03 0.01 0.00 0.00 0.00 0.00 58.31 58.50 1wrf n LYS 96 Cb 0.44 -1.50 -0.09 0.00 0.00 0.00 0.00 35.03 33.87 1wrf n LYS 96 CO 0.00 0.00 0.00 0.44 0.00 0.00 0.00 177.40 177.84 1wrf n ILE 97 N -1.05 1.03 -0.73 3.15 -5.35 -1.26 -4.84 119.36 110.31 1wrf n ILE 97 Ca 0.07 -0.68 -0.28 0.00 -0.27 0.00 0.00 62.75 61.59 1wrf n ILE 97 Cb 0.04 -0.59 -0.04 0.00 -1.74 0.00 0.00 39.64 37.31 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 -2.40 -0.90 -2.60 -1.28 0.00 -0.78 -4.82 120.51 107.73 1wrf n ALA 98 Ca -0.11 0.23 -0.42 0.00 0.00 0.00 0.00 53.44 53.14 1wrf n ALA 98 Cb 0.82 -0.81 -0.05 0.00 0.00 0.00 0.00 19.45 19.41 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 0.98 3.84 -0.92 0.00 0.04 -1.26 -4.90 135.00 132.78 1wrf s PRO 99 Ca 0.44 0.43 -0.13 0.00 0.04 0.00 0.00 61.00 61.78 1wrf s PRO 99 Cb -0.62 -3.77 -0.29 0.00 0.04 0.00 0.00 34.50 29.86 1wrf s PRO 99 CO 0.33 -0.78 2.10 1.63 0.04 0.00 0.00 177.00 180.32 1wrf n LYS 100 N 6.34 0.00 -3.60 4.56 4.76 -1.26 -4.80 118.16 124.15 1wrf n LYS 100 Ca 0.03 0.00 -0.39 0.00 -2.87 0.00 0.00 58.31 55.08 1wrf n LYS 100 Cb 0.48 -1.03 -0.11 0.00 -1.84 0.00 0.00 35.03 32.53 1wrf n LYS 100 CO 0.00 0.00 0.00 0.45 -1.37 0.00 0.00 177.40 176.48 1wrf s SER 101 N 2.03 5.75 0.44 4.39 0.15 -1.23 -4.94 113.70 120.27 1wrf s SER 101 Ca 1.22 -0.53 0.30 0.00 0.70 0.00 0.00 55.95 57.65 1wrf s SER 101 Cb -0.87 -2.05 1.45 0.00 -1.71 0.00 0.00 66.02 62.83 1wrf s SER 101 CO 0.51 -0.23 1.60 -0.08 1.20 0.00 0.00 173.24 176.24 1wrf h GLU 102 N 8.41 0.05 -5.25 5.44 4.81 -1.87 -2.69 114.58 123.48 1wrf h GLU 102 Ca -0.31 -0.00 -0.50 0.00 -0.13 0.00 0.00 59.36 58.41 1wrf h GLU 102 Cb 1.15 -0.01 -0.30 0.00 0.63 0.00 0.00 28.75 30.22 1wrf h GLU 102 CO 0.63 0.03 -0.82 1.21 -0.73 0.00 0.00 179.01 179.33 1wrf s ASN 103 N -4.40 1.76 0.05 1.04 2.47 -1.26 -4.21 114.94 110.39 1wrf s ASN 103 Ca -0.08 -0.28 0.02 0.00 0.42 0.00 0.00 52.86 52.95 1wrf s ASN 103 Cb 0.31 -0.30 -0.03 0.00 -1.45 0.00 0.00 41.25 39.78 1wrf s ASN 103 CO 0.82 0.16 -0.08 -0.69 -3.72 0.00 0.00 177.10 173.59 1wrf s VAL 104 N -0.19 0.57 -0.18 -5.21 1.01 -0.20 -1.89 120.40 114.32 1wrf s VAL 104 Ca 0.02 -1.14 0.01 0.00 0.00 0.00 0.00 61.98 60.88 1wrf s VAL 104 Cb -0.07 -0.68 0.03 0.00 0.00 0.00 0.00 36.38 35.65 1wrf s VAL 104 CO 0.00 -0.40 -0.14 -0.69 0.00 0.00 0.00 175.10 173.87 1wrf s VAL 105 N -1.50 1.72 -0.07 2.92 1.01 -0.89 -3.00 120.40 120.60 1wrf s VAL 105 Ca -0.09 -0.87 -0.06 0.00 0.00 0.00 0.00 61.98 60.96 1wrf s VAL 105 Cb -0.09 -1.68 -0.04 0.00 0.00 0.00 0.00 36.38 34.57 1wrf s VAL 105 CO 0.00 0.35 0.18 -0.69 0.00 0.00 0.00 175.10 174.94 1wrf s VAL 106 N 1.40 5.44 -0.17 2.92 1.01 -1.26 -0.42 120.40 129.32 1wrf s VAL 106 Ca 0.02 0.14 0.00 0.00 0.00 0.00 0.00 61.98 62.15 1wrf s VAL 106 Cb -0.14 -3.48 0.03 0.00 0.00 0.00 0.00 36.38 32.79 1wrf s VAL 106 CO -0.10 0.51 -0.10 -0.89 0.00 0.00 0.00 175.10 174.52 1wrf s THR 107 N -1.15 1.44 -0.21 3.92 2.01 0.11 -1.19 115.64 120.58 1wrf s THR 107 Ca 0.20 -0.73 -0.14 0.00 0.31 0.00 0.00 61.69 61.34 1wrf s THR 107 Cb -0.13 -1.48 -0.04 0.00 0.01 0.00 0.00 72.50 70.86 1wrf s THR 107 CO 0.10 0.27 0.29 0.54 -0.69 0.00 0.00 174.62 175.14 1wrf s VAL 108 N 1.51 5.27 -0.01 3.82 0.11 -0.63 -1.20 120.40 129.27 1wrf s VAL 108 Ca 0.02 0.48 0.02 0.00 -2.93 0.00 0.00 61.98 59.57 1wrf s VAL 108 Cb -0.15 -3.63 0.00 0.00 -1.53 0.00 0.00 36.38 31.08 1wrf s VAL 108 CO -0.09 0.30 -0.05 -0.75 -3.33 0.00 0.00 175.10 171.18 1wrf s LYS 109 N 1.11 0.54 -0.05 1.54 2.20 -1.14 0.16 119.74 124.09 1wrf s LYS 109 Ca 0.14 -0.17 0.03 0.00 -0.36 0.00 0.00 55.97 55.62 1wrf s LYS 109 Cb -0.14 -0.54 -0.03 0.00 -1.51 0.00 0.00 37.83 35.61 1wrf s LYS 109 CO 0.06 0.06 -0.14 -0.51 -0.36 0.00 0.00 175.35 174.47 1wrf s LEU 110 N 0.17 2.77 -0.13 5.43 1.43 -1.11 -1.32 118.68 125.93 1wrf s LEU 110 Ca -0.02 -0.18 -0.02 0.00 -1.03 0.00 0.00 54.13 52.88 1wrf s LEU 110 Cb -0.06 -1.56 0.04 0.00 0.03 0.00 0.00 46.19 44.64 1wrf s LEU 110 CO -0.00 0.35 0.00 -0.63 0.23 0.00 0.00 176.35 176.30 1wrf s ILE 111 N -0.74 0.54 0.00 -0.59 1.09 -0.04 0.12 121.20 121.59 1wrf s ILE 111 Ca 0.11 -0.22 0.00 0.00 -1.10 0.00 0.00 60.65 59.45 1wrf s ILE 111 Cb -0.11 -0.82 0.00 0.00 -1.06 0.00 0.00 42.46 40.48 1wrf s ILE 111 CO 0.01 0.09 0.00 0.61 -0.10 0.00 0.00 174.94 175.54 1wrf n GLY 112 N 5.07 1.12 0.75 6.18 0.00 0.16 -2.12 105.19 116.35 1wrf n GLY 112 Ca -0.09 -1.63 0.13 0.00 0.00 0.00 0.00 46.02 44.43 1wrf n GLY 112 CO 0.00 0.00 0.00 1.22 0.00 0.00 0.00 173.32 174.54 1wrf n ASP 113 N 0.00 2.40 -0.14 1.61 9.92 -1.25 -4.10 116.55 124.98 1wrf n ASP 113 Ca 0.00 -1.77 0.02 0.00 -0.53 0.00 0.00 54.79 52.52 1wrf n ASP 113 Cb 0.00 0.04 0.01 0.00 -0.64 0.00 0.00 41.12 40.53 1wrf n ASP 113 CO 0.00 0.00 0.00 0.59 0.13 0.00 0.00 177.20 177.92 1wrf n ASN 114 N 0.81 1.10 0.00 -2.24 4.13 -1.26 -5.10 115.26 112.69 1wrf n ASN 114 Ca 0.15 -1.05 0.00 0.00 1.68 0.00 0.00 54.58 55.36 1wrf n ASN 114 Cb 0.51 0.25 0.00 0.00 -1.54 0.00 0.00 39.78 39.00 1wrf n ASN 114 CO 0.00 0.00 0.00 0.61 0.28 0.00 0.00 177.26 178.15 1wrf n GLY 115 N 0.48 0.11 3.61 7.41 0.00 -1.26 -5.05 105.19 110.49 1wrf n GLY 115 Ca 0.02 -1.56 -0.43 0.00 0.00 0.00 0.00 46.02 44.05 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 -2.75 4.17 0.30 1.61 1.01 -1.26 -0.66 120.40 122.81 1wrf s VAL 116 Ca 0.00 1.24 -0.00 0.00 0.00 0.00 0.00 61.98 63.22 1wrf s VAL 116 Cb 0.00 -4.39 0.28 0.00 0.00 0.00 0.00 36.38 32.26 1wrf s VAL 116 CO 0.00 -0.76 1.92 -0.07 0.00 0.00 0.00 175.10 176.19 1wrf h LEU 117 N 11.22 0.93 0.00 3.92 3.38 0.69 -3.46 115.31 131.99 1wrf h LEU 117 Ca -0.24 0.00 -0.01 0.00 0.09 0.00 0.00 57.88 57.72 1wrf h LEU 117 Cb 1.08 -0.20 -0.00 0.00 0.09 0.00 0.00 40.66 41.63 1wrf h LEU 117 CO 1.09 0.61 0.02 0.00 0.09 0.00 0.00 178.44 180.25 1wrf n ALA 118 N -2.40 -0.15 -3.63 1.53 0.00 -1.08 -4.43 120.51 110.35 1wrf n ALA 118 Ca 0.13 -0.15 -0.03 0.00 0.00 0.00 0.00 53.44 53.39 1wrf n ALA 118 Cb 0.16 0.12 -0.04 0.00 0.00 0.00 0.00 19.45 19.69 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 -1.17 -0.70 -0.01 0.00 0.00 0.12 -2.86 121.76 117.14 1wrf s ALA 120 Ca 0.08 0.10 0.02 0.00 0.00 0.00 0.00 51.96 52.16 1wrf s ALA 120 Cb -0.01 0.23 -0.00 0.00 0.00 0.00 0.00 23.12 23.34 1wrf s ALA 120 CO -0.06 -0.36 -0.06 0.42 0.00 0.00 0.00 175.76 175.70 1wrf s ILE 121 N -2.13 0.53 -0.04 0.00 1.01 -1.13 -1.61 121.20 117.83 1wrf s ILE 121 Ca -0.08 -0.27 -0.19 0.00 0.00 0.00 0.00 60.65 60.11 1wrf s ILE 121 Cb -0.02 -0.46 -0.05 0.00 0.01 0.00 0.00 42.46 41.94 1wrf s ILE 121 CO -0.01 0.16 0.55 0.00 0.00 0.00 0.00 174.94 175.64 1wrf s ALA 122 N -0.04 3.49 0.01 9.38 0.00 -0.33 -1.12 121.76 133.15 1wrf s ALA 122 Ca 0.01 -0.06 -0.05 0.00 0.00 0.00 0.00 51.96 51.86 1wrf s ALA 122 Cb -0.04 -2.69 -0.03 0.00 0.00 0.00 0.00 23.12 20.36 1wrf s ALA 122 CO -0.00 0.13 0.94 1.15 0.00 0.00 0.00 175.76 177.97 1wrf h THR 123 N 4.31 0.00 -4.17 0.00 2.02 -1.92 -3.41 112.91 109.75 1wrf h THR 123 Ca -0.44 -0.02 -0.49 0.00 0.77 0.00 0.00 66.41 66.23 1wrf h THR 123 Cb 1.20 0.00 -0.28 0.00 -1.74 0.00 0.00 68.15 67.33 1wrf h THR 123 CO 0.71 0.00 -0.81 -2.28 0.37 0.00 0.00 175.52 173.51 1wrf s HIS 124 N -3.14 1.33 0.33 3.16 2.46 -1.26 -4.95 115.29 113.23 1wrf s HIS 124 Ca -0.03 -0.29 -0.14 0.00 0.47 0.00 0.00 55.06 55.07 1wrf s HIS 124 Cb 0.00 -0.83 0.03 0.00 -0.13 0.00 0.00 32.58 31.65 1wrf s HIS 124 CO 0.08 0.00 0.68 0.20 -2.47 0.00 0.00 174.74 173.23 1wrf s GLY 125 N -0.64 0.47 -0.18 1.59 0.00 -1.16 -4.06 107.32 103.33 1wrf s GLY 125 Ca 0.05 -0.79 -0.15 0.00 0.00 0.00 0.00 44.72 43.82 1wrf s GLY 125 CO 0.00 -0.42 0.47 1.25 0.00 0.00 0.00 173.10 174.40 1wrf s LYS 126 N -3.07 0.53 -0.08 2.90 2.20 -0.21 -1.03 119.74 120.98 1wrf s LYS 126 Ca 0.18 0.69 -0.02 0.00 -0.36 0.00 0.00 55.97 56.46 1wrf s LYS 126 Cb -0.04 0.23 -0.03 0.00 -1.51 0.00 0.00 37.83 36.47 1wrf s LYS 126 CO 0.11 -0.08 0.01 0.42 -0.36 0.00 0.00 175.35 175.45 1wrf s ILE 127 N 0.43 4.37 0.34 5.43 1.01 -1.01 -2.09 121.20 129.68 1wrf s ILE 127 Ca -0.02 -0.25 0.03 0.00 0.00 0.00 0.00 60.65 60.42 1wrf s ILE 127 Cb -0.04 -2.85 -0.04 0.00 0.01 0.00 0.00 42.46 39.55 1wrf s ILE 127 CO -0.02 0.59 0.13 -0.13 0.00 0.00 0.00 174.94 175.52 1wrf s ARG 128 N -0.94 1.72 0.00 2.79 0.52 -0.63 -3.57 118.95 118.84 1wrf s ARG 128 Ca 0.14 -2.01 0.22 0.00 -0.52 0.00 0.00 55.73 53.57 1wrf s ARG 128 Cb -0.11 -0.41 0.18 0.00 0.52 0.00 0.00 34.95 35.12 1wrf s ARG 128 CO 0.03 -0.42 1.21 -3.47 0.02 0.00 0.00 175.30 172.67