#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1g4f s LYS 2 N 0.00 3.75 0.00 -2.82 1.02 -1.26 -5.00 119.74 115.43 1g4f s LYS 2 Ca 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 55.97 55.81 1g4f s LYS 2 Cb 0.00 -3.75 0.00 0.00 -0.52 0.00 0.00 37.83 33.56 1g4f s LYS 2 CO 0.00 -0.46 0.00 0.00 -0.92 0.00 0.00 175.35 173.97 1g4f n ALA 3 N 5.45 0.00 -2.42 5.17 0.00 -1.26 -4.78 120.51 122.68 1g4f n ALA 3 Ca -0.08 0.00 -0.21 0.00 0.00 0.00 0.00 53.44 53.16 1g4f n ALA 3 Cb 0.50 0.00 -0.10 0.00 0.00 0.00 0.00 19.45 19.84 1g4f n ALA 3 CO 0.00 0.00 0.00 -1.12 0.00 0.00 0.00 177.50 176.38 1g4f s SER 4 N -1.00 2.53 0.01 0.00 0.01 -1.26 -1.35 113.70 112.64 1g4f s SER 4 Ca 0.00 -1.24 0.00 0.00 1.31 0.00 0.00 55.95 56.02 1g4f s SER 4 Cb 0.00 -0.12 0.00 0.00 0.21 0.00 0.00 66.02 66.11 1g4f s SER 4 CO 0.00 -0.43 0.00 0.00 0.41 0.00 0.00 173.24 173.22 1g4f s LYS 6 N 0.71 -0.03 -0.91 0.00 2.20 -1.26 -2.02 119.74 118.43 1g4f s LYS 6 Ca 0.00 0.27 -0.33 0.00 -0.36 0.00 0.00 55.97 55.56 1g4f s LYS 6 Cb 0.00 -0.85 -0.21 0.00 -1.51 0.00 0.00 37.83 35.26 1g4f s LYS 6 CO 0.00 -0.42 2.61 1.47 -0.36 0.00 0.00 175.35 178.65 1g4f n LEU 7 N 5.30 0.44 0.00 5.43 -0.00 -1.26 -4.69 117.00 122.22 1g4f n LEU 7 Ca -0.04 0.22 0.03 0.00 -0.00 0.00 0.00 56.01 56.21 1g4f n LEU 7 Cb 0.50 -0.95 0.12 0.00 -0.00 0.00 0.00 43.42 43.09 1g4f n LEU 7 CO 0.07 -0.76 0.57 -0.81 -0.00 0.00 0.00 177.39 176.46 1g4f n PRO 8 N 8.39 0.01 -4.15 1.47 -0.05 -1.26 -4.67 135.00 134.74 1g4f n PRO 8 Ca 0.63 0.38 -0.12 0.00 -0.05 0.00 0.00 63.50 64.34 1g4f n PRO 8 Cb 0.04 -1.50 -0.10 0.00 -0.05 0.00 0.00 33.50 31.89 1g4f n PRO 8 CO 0.00 0.00 0.00 0.08 -0.05 0.00 0.00 175.50 175.53 1g4f s VAL 9 N -2.93 0.73 -2.78 0.52 1.01 -1.26 -5.03 120.40 110.66 1g4f s VAL 9 Ca 0.03 -1.69 0.24 0.00 0.00 0.00 0.00 61.98 60.56 1g4f s VAL 9 Cb 0.03 -1.38 0.30 0.00 0.00 0.00 0.00 36.38 35.34 1g4f s VAL 9 CO 0.09 -0.69 1.36 0.29 0.00 0.00 0.00 175.10 176.15 1g4f n LYS 10 N 0.41 2.30 -2.69 2.72 4.01 -1.26 -4.15 118.16 119.50 1g4f n LYS 10 Ca -0.15 -1.91 -0.02 0.00 -0.51 0.00 0.00 58.31 55.71 1g4f n LYS 10 Cb 0.59 -1.48 0.12 0.00 -0.51 0.00 0.00 35.03 33.75 1g4f n LYS 10 CO 0.00 0.00 0.00 0.36 -1.11 0.00 0.00 177.40 176.65 1g4f n LYS 11 N 1.25 1.39 -3.28 1.97 0.00 -1.26 -4.76 118.16 113.46 1g4f n LYS 11 Ca 0.16 -1.60 -0.39 0.00 -0.00 0.00 0.00 58.31 56.49 1g4f n LYS 11 Cb 0.57 0.10 -0.06 0.00 -0.00 0.00 0.00 35.03 35.64 1g4f n LYS 11 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.40 177.40 1g4f s ALA 12 N -0.41 3.57 -0.22 0.58 0.00 -1.26 -5.00 121.76 119.02 1g4f s ALA 12 Ca 0.13 0.00 -0.04 0.00 0.00 0.00 0.00 51.96 52.06 1g4f s ALA 12 Cb 0.43 -2.64 -0.00 0.00 0.00 0.00 0.00 23.12 20.90 1g4f s ALA 12 CO -0.11 0.34 -0.04 0.99 0.00 0.00 0.00 175.76 176.93 1g4f s THR 13 N -0.82 3.32 0.49 0.00 2.01 -1.26 -1.61 115.64 117.77 1g4f s THR 13 Ca 0.29 -0.55 0.01 0.00 0.31 0.00 0.00 61.69 61.75 1g4f s THR 13 Cb -0.19 -2.52 -0.00 0.00 0.01 0.00 0.00 72.50 69.79 1g4f s THR 13 CO 0.18 0.40 0.04 1.33 -0.69 0.00 0.00 174.62 175.88 1g4f n VAL 14 N 4.79 0.00 -3.86 3.82 0.24 -0.78 -3.81 118.33 118.72 1g4f n VAL 14 Ca -0.18 -2.45 -0.31 0.00 -2.04 0.00 0.00 64.34 59.36 1g4f n VAL 14 Cb 0.50 0.60 -0.12 0.00 -1.47 0.00 0.00 33.84 33.36 1g4f n VAL 14 CO 0.00 0.00 0.00 -0.69 -2.14 0.00 0.00 176.83 174.00 1g4f s VAL 15 N -2.95 3.08 -0.21 3.34 1.01 0.39 -2.16 120.40 122.90 1g4f s VAL 15 Ca 0.06 -3.72 -0.24 0.00 0.00 0.00 0.00 61.98 58.08 1g4f s VAL 15 Cb 0.00 -3.04 -0.01 0.00 0.00 0.00 0.00 36.38 33.33 1g4f s VAL 15 CO 0.04 -0.93 0.79 -0.47 0.00 0.00 0.00 175.10 174.54 1g4f s TYR 16 N -0.86 3.36 -1.45 5.22 5.04 0.08 -3.70 117.35 125.06 1g4f s TYR 16 Ca 0.21 1.13 -0.08 0.00 -2.44 0.00 0.00 57.07 55.90 1g4f s TYR 16 Cb -0.15 -2.99 0.01 0.00 0.35 0.00 0.00 41.96 39.19 1g4f s TYR 16 CO -0.08 -0.30 0.95 1.04 -1.34 0.00 0.00 175.55 175.81 1g4f n GLN 17 N 5.56 -6.63 -1.83 4.97 6.02 -1.26 -1.28 117.38 122.93 1g4f n GLN 17 Ca 0.04 0.84 -0.12 0.00 -0.01 0.00 0.00 57.00 57.75 1g4f n GLN 17 Cb 0.48 -5.81 -0.02 0.00 1.02 0.00 0.00 30.24 25.91 1g4f n GLN 17 CO 0.00 0.00 0.00 0.41 -1.01 0.00 0.00 177.06 176.46 1g4f n GLY 18 N -1.80 0.50 3.13 1.08 0.00 -1.25 -5.00 105.19 101.84 1g4f n GLY 18 Ca -0.03 -0.44 -0.26 0.00 0.00 0.00 0.00 46.02 45.29 1g4f n GLY 18 CO 0.00 0.00 0.00 -0.54 0.00 0.00 0.00 173.32 172.78 1g4f s GLU 19 N -3.88 1.67 -0.17 1.61 8.01 -0.40 -5.09 118.70 120.46 1g4f s GLU 19 Ca 0.00 -0.59 -0.20 0.00 0.01 0.00 0.00 54.97 54.19 1g4f s GLU 19 Cb 0.00 -1.48 -0.03 0.00 -4.31 0.00 0.00 34.13 28.30 1g4f s GLU 19 CO 0.00 0.26 0.56 1.03 0.01 0.00 0.00 175.26 177.12 1g4f s ARG 20 N -0.03 4.25 0.19 1.61 0.52 -1.26 -0.74 118.95 123.50 1g4f s ARG 20 Ca -0.02 0.53 -0.04 0.00 -0.52 0.00 0.00 55.73 55.68 1g4f s ARG 20 Cb -0.11 -3.53 0.02 0.00 0.52 0.00 0.00 34.95 31.85 1g4f s ARG 20 CO 0.02 -0.09 0.33 1.33 0.02 0.00 0.00 175.30 176.90 1g4f n VAL 21 N 4.33 0.00 -3.79 3.52 0.24 -0.92 -4.99 118.33 116.72 1g4f n VAL 21 Ca -0.04 -0.75 -0.37 0.00 -2.04 0.00 0.00 64.34 61.14 1g4f n VAL 21 Cb 0.51 0.55 -0.13 0.00 -1.47 0.00 0.00 33.84 33.30 1g4f n VAL 21 CO 0.00 0.00 0.00 -0.75 -2.14 0.00 0.00 176.83 173.94 1g4f s LYS 22 N -2.25 2.70 0.59 7.34 2.47 -1.26 -1.87 119.74 127.46 1g4f s LYS 22 Ca 0.12 -1.12 0.29 0.00 -1.56 0.00 0.00 55.97 53.70 1g4f s LYS 22 Cb -0.01 -3.37 1.47 0.00 -1.46 0.00 0.00 37.83 34.45 1g4f s LYS 22 CO 0.09 -0.60 1.89 0.97 0.16 0.00 0.00 175.35 177.86 1g4f h ILE 23 N 6.15 0.36 0.00 5.43 2.10 -1.66 0.80 117.51 130.69 1g4f h ILE 23 Ca -0.25 0.00 0.00 0.00 1.08 0.00 0.00 64.86 65.69 1g4f h ILE 23 Cb 1.09 0.61 0.00 0.00 -1.09 0.00 0.00 36.82 37.43 1g4f h ILE 23 CO 0.59 0.00 0.00 0.00 -1.08 0.00 0.00 178.15 177.66 1g4f n GLN 24 N -3.70 0.20 -0.00 2.19 -0.00 -1.26 -2.66 117.38 112.15 1g4f n GLN 24 Ca 0.09 0.35 -0.01 0.00 -0.00 0.00 0.00 57.00 57.42 1g4f n GLN 24 Cb 0.68 -1.84 -0.00 0.00 -0.00 0.00 0.00 30.24 29.08 1g4f n GLN 24 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.06 177.45 1g4f n GLU 25 N -2.21 0.08 -0.31 2.61 -0.58 0.27 -3.94 120.64 116.56 1g4f n GLU 25 Ca 0.03 0.03 0.15 0.00 -0.42 0.00 0.00 57.16 56.96 1g4f n GLU 25 Cb 0.29 -0.47 0.34 0.00 -0.57 0.00 0.00 31.44 31.03 1g4f n GLU 25 CO 0.00 0.00 0.00 -0.22 -0.48 0.00 0.00 177.13 176.43 1g4f h LYS 26 N -0.16 0.33 -1.22 3.49 1.63 -1.43 0.14 116.57 119.35 1g4f h LYS 26 Ca 0.00 -0.02 -0.64 0.00 -0.85 0.00 0.00 60.65 59.14 1g4f h LYS 26 Cb 0.16 -0.08 -0.35 0.00 -0.60 0.00 0.00 32.23 31.36 1g4f h LYS 26 CO 0.00 0.22 0.12 1.19 -3.45 0.00 0.00 179.45 177.53 1g4f n PHE 27 N -5.09 3.08 0.27 1.91 3.72 -1.09 -4.71 117.46 115.55 1g4f n PHE 27 Ca 0.24 -2.67 0.18 0.00 -0.05 0.00 0.00 57.45 55.15 1g4f n PHE 27 Cb 0.73 -0.82 0.94 0.00 -0.94 0.00 0.00 39.48 39.39 1g4f n PHE 27 CO 0.00 0.00 0.00 -0.22 -0.05 0.00 0.00 176.76 176.49 1g4f h LYS 28 N 2.36 0.00 -0.98 -1.08 3.11 -0.84 -0.15 116.57 118.99 1g4f h LYS 28 Ca 0.47 0.00 -0.66 0.00 -2.81 0.00 0.00 60.65 57.65 1g4f h LYS 28 Cb 0.89 0.00 -0.31 0.00 -1.00 0.00 0.00 32.23 31.81 1g4f h LYS 28 CO 1.18 0.00 0.67 0.09 -2.81 0.00 0.00 179.45 178.58 1g4f n ASN 29 N -3.53 7.36 -0.16 4.20 3.02 -1.26 -4.93 115.26 119.98 1g4f n ASN 29 Ca -0.01 -3.79 0.02 0.00 -0.03 0.00 0.00 54.58 50.77 1g4f n ASN 29 Cb 0.22 -0.90 -0.01 0.00 -0.61 0.00 0.00 39.78 38.48 1g4f n ASN 29 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1g4f n GLY 30 N -0.89 -2.58 3.92 7.41 0.00 -0.07 -4.90 105.19 108.08 1g4f n GLY 30 Ca 0.60 -1.41 -0.31 0.00 0.00 0.00 0.00 46.02 44.90 1g4f n GLY 30 CO 0.00 0.00 0.00 1.06 0.00 0.00 0.00 173.32 174.38 1g4f s MET 31 N -2.97 3.45 0.49 1.61 -1.94 -0.86 -4.71 119.30 114.38 1g4f s MET 31 Ca 0.00 -0.42 -0.22 0.00 -1.71 0.00 0.00 55.69 53.34 1g4f s MET 31 Cb 0.00 -3.02 -0.07 0.00 2.01 0.00 0.00 34.83 33.75 1g4f s MET 31 CO 0.00 0.59 1.17 -0.51 -0.01 0.00 0.00 175.02 176.26 1g4f s LEU 32 N -2.56 3.93 0.31 -0.03 1.43 -1.26 0.27 118.68 120.77 1g4f s LEU 32 Ca 0.35 2.30 -0.30 0.00 -1.03 0.00 0.00 54.13 55.46 1g4f s LEU 32 Cb -0.13 -4.33 -0.12 0.00 0.03 0.00 0.00 46.19 41.64 1g4f s LEU 32 CO 0.28 -1.04 1.50 1.57 0.23 0.00 0.00 176.35 178.89 1g4f n HIS 33 N -0.74 2.70 0.00 0.29 -0.00 -0.46 -1.28 115.22 115.74 1g4f n HIS 33 Ca 0.09 0.36 0.00 0.00 -0.00 0.00 0.00 57.72 58.17 1g4f n HIS 33 Cb 0.49 -2.54 0.00 0.00 -0.00 0.00 0.00 29.99 27.94 1g4f n HIS 33 CO 0.00 0.00 0.00 0.41 -0.00 0.00 0.00 176.34 176.75 1g4f n GLY 34 N 1.60 3.14 3.61 1.57 0.00 0.72 -4.93 105.19 110.91 1g4f n GLY 34 Ca 0.07 0.00 -0.59 0.00 0.00 0.00 0.00 46.02 45.49 1g4f n GLY 34 CO 0.00 0.00 0.00 1.34 0.00 0.00 0.00 173.32 174.66 1g4f n ASP 35 N 0.06 1.03 -4.43 1.61 2.03 -0.40 -4.27 116.55 112.18 1g4f n ASP 35 Ca 0.00 1.15 -0.35 0.00 0.52 0.00 0.00 54.79 56.10 1g4f n ASP 35 Cb 0.00 -1.00 -0.13 0.00 -0.72 0.00 0.00 41.12 39.27 1g4f n ASP 35 CO 0.00 0.00 0.00 -0.54 -1.92 0.00 0.00 177.20 174.74 1g4f s LYS 36 N 1.39 3.59 -0.00 -0.67 1.02 -1.26 -0.35 119.74 123.47 1g4f s LYS 36 Ca 0.94 -0.53 -0.00 0.00 0.02 0.00 0.00 55.97 56.40 1g4f s LYS 36 Cb -1.23 -3.10 0.00 0.00 -0.52 0.00 0.00 37.83 32.98 1g4f s LYS 36 CO 0.62 -0.04 0.01 0.14 -0.92 0.00 0.00 175.35 175.16 1g4f s VAL 37 N 1.14 -0.00 -0.02 3.17 -7.23 -0.86 -4.52 120.40 112.09 1g4f s VAL 37 Ca 0.03 0.01 -0.02 0.00 -1.81 0.00 0.00 61.98 60.19 1g4f s VAL 37 Cb -0.14 -0.02 -0.04 0.00 0.56 0.00 0.00 36.38 36.73 1g4f s VAL 37 CO 0.01 0.00 0.15 -0.44 -0.31 0.00 0.00 175.10 174.52 1g4f s SER 38 N 0.06 6.20 0.09 4.85 0.01 -1.24 0.25 113.70 123.92 1g4f s SER 38 Ca -0.00 0.30 0.02 0.00 1.31 0.00 0.00 55.95 57.58 1g4f s SER 38 Cb -0.01 -1.91 -0.04 0.00 0.21 0.00 0.00 66.02 64.27 1g4f s SER 38 CO -0.00 0.28 0.17 -0.36 0.41 0.00 0.00 173.24 173.73 1g4f s PHE 39 N -1.27 3.35 -0.00 2.43 0.08 -0.46 -0.46 117.98 121.64 1g4f s PHE 39 Ca 0.25 0.14 -0.24 0.00 0.12 0.00 0.00 56.93 57.20 1g4f s PHE 39 Cb -0.12 -1.67 -0.05 0.00 -0.57 0.00 0.00 43.02 40.61 1g4f s PHE 39 CO 0.16 0.55 0.74 -0.06 -0.10 0.00 0.00 175.22 176.51 1g4f s PHE 40 N -1.53 3.67 0.29 0.36 0.08 -1.25 -0.12 117.98 119.47 1g4f s PHE 40 Ca 0.32 1.38 0.04 0.00 0.12 0.00 0.00 56.93 58.80 1g4f s PHE 40 Cb -0.12 -2.81 -0.03 0.00 -0.57 0.00 0.00 43.02 39.48 1g4f s PHE 40 CO 0.25 0.19 0.24 0.00 -0.10 0.00 0.00 175.22 175.81 1g4f s LYS 42 N -3.66 1.20 -0.30 0.00 -2.85 -1.26 -1.61 119.74 111.26 1g4f s LYS 42 Ca 0.40 -1.32 -0.00 0.00 -1.00 0.00 0.00 55.97 54.05 1g4f s LYS 42 Cb 0.04 -1.28 0.06 0.00 -2.06 0.00 0.00 37.83 34.59 1g4f s LYS 42 CO 0.23 0.27 -0.02 1.21 0.10 0.00 0.00 175.35 177.14 1g4f s ASN 43 N -2.45 4.79 0.28 0.03 2.47 0.23 -4.94 114.94 115.35 1g4f s ASN 43 Ca 0.12 -1.38 0.24 0.00 0.42 0.00 0.00 52.86 52.26 1g4f s ASN 43 Cb -0.07 -1.67 1.02 0.00 -1.45 0.00 0.00 41.25 39.08 1g4f s ASN 43 CO 0.05 -0.26 1.72 0.29 -3.72 0.00 0.00 177.10 175.18 1g4f n LYS 44 N 4.56 0.20 0.04 0.43 4.01 -1.26 0.85 118.16 126.98 1g4f n LYS 44 Ca -0.12 0.45 -0.19 0.00 -0.51 0.00 0.00 58.31 57.94 1g4f n LYS 44 Cb 0.43 -1.90 -0.14 0.00 -0.51 0.00 0.00 35.03 32.91 1g4f n LYS 44 CO 0.00 0.00 0.00 1.49 -1.11 0.00 0.00 177.40 177.78 1g4f h GLU 45 N 0.00 0.28 0.00 1.97 4.57 -1.95 -3.36 114.58 116.09 1g4f h GLU 45 Ca 0.00 -0.47 0.00 0.00 -1.18 0.00 0.00 59.36 57.71 1g4f h GLU 45 Cb 0.34 0.18 0.00 0.00 -0.16 0.00 0.00 28.75 29.10 1g4f h GLU 45 CO 0.00 1.15 -1.16 1.63 -1.18 0.00 0.00 179.01 179.45 1g4f n LYS 46 N -3.46 0.11 -2.26 1.92 4.76 -1.10 -4.97 118.16 113.15 1g4f n LYS 46 Ca -0.23 -0.03 -0.13 0.00 -2.87 0.00 0.00 58.31 55.04 1g4f n LYS 46 Cb 1.06 -1.50 -0.01 0.00 -1.84 0.00 0.00 35.03 32.74 1g4f n LYS 46 CO 0.00 0.00 0.00 1.63 -1.37 0.00 0.00 177.40 177.66 1g4f n LYS 47 N -1.62 -1.09 -4.19 1.97 5.02 0.25 -5.00 118.16 113.50 1g4f n LYS 47 Ca 0.03 0.65 -0.12 0.00 -2.02 0.00 0.00 58.31 56.85 1g4f n LYS 47 Cb 0.37 -4.90 -0.09 0.00 -0.02 0.00 0.00 35.03 30.38 1g4f n LYS 47 CO 0.00 0.00 0.00 0.00 -0.52 0.00 0.00 177.40 176.88 1g4f s SER 49 N -3.16 5.04 0.03 0.00 1.04 -0.66 0.76 113.70 116.75 1g4f s SER 49 Ca 0.38 -0.62 -0.01 0.00 0.48 0.00 0.00 55.95 56.18 1g4f s SER 49 Cb 0.06 -0.86 0.00 0.00 0.10 0.00 0.00 66.02 65.33 1g4f s SER 49 CO 0.13 -0.35 0.06 0.00 0.98 0.00 0.00 173.24 174.05 1g4f n TYR 50 N -1.30 -0.77 -4.76 5.02 4.11 -0.63 -2.19 117.16 116.63 1g4f n TYR 50 Ca -0.02 -0.19 -0.29 0.00 -0.00 0.00 0.00 57.90 57.40 1g4f n TYR 50 Cb 0.60 0.06 -0.14 0.00 -0.00 0.00 0.00 39.34 39.87 1g4f n TYR 50 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 1g4f s THR 51 N -2.66 2.01 -0.57 -3.48 -4.23 -1.26 -1.70 115.64 103.76 1g4f s THR 51 Ca 0.02 -1.38 -0.02 0.00 -1.18 0.00 0.00 61.69 59.13 1g4f s THR 51 Cb -0.00 -1.73 0.15 0.00 1.34 0.00 0.00 72.50 72.25 1g4f s THR 51 CO 0.02 0.28 0.37 -1.61 -0.54 0.00 0.00 174.62 173.13 1g4f s GLU 52 N -1.33 2.37 0.43 3.99 0.41 0.83 -4.77 118.70 120.63 1g4f s GLU 52 Ca 0.11 -2.40 -0.24 0.00 -0.41 0.00 0.00 54.97 52.03 1g4f s GLU 52 Cb -0.10 -3.64 -0.11 0.00 -1.78 0.00 0.00 34.13 28.50 1g4f s GLU 52 CO 0.02 -1.14 0.90 -0.25 -0.49 0.00 0.00 175.26 174.30 1g4f n ASP 53 N 3.66 0.71 -4.36 -0.19 9.92 -1.26 -1.36 116.55 123.67 1g4f n ASP 53 Ca 0.06 0.99 -0.21 0.00 -0.53 0.00 0.00 54.79 55.10 1g4f n ASP 53 Cb 0.38 -1.30 -0.10 0.00 -0.64 0.00 0.00 41.12 39.46 1g4f n ASP 53 CO 0.00 0.00 0.00 0.00 0.13 0.00 0.00 177.20 177.33 1g4f s ALA 54 N -1.33 2.33 -0.07 2.24 0.00 0.71 -4.82 121.76 120.82 1g4f s ALA 54 Ca 0.64 -1.87 -0.03 0.00 0.00 0.00 0.00 51.96 50.70 1g4f s ALA 54 Cb -0.56 0.76 0.04 0.00 0.00 0.00 0.00 23.12 23.35 1g4f s ALA 54 CO 0.56 -0.35 0.09 -1.14 0.00 0.00 0.00 175.76 174.92 1g4f s GLN 55 N -3.89 -0.04 0.23 0.00 0.74 -1.26 -2.04 119.66 113.41 1g4f s GLN 55 Ca 0.35 0.36 -0.30 0.00 0.05 0.00 0.00 55.36 55.82 1g4f s GLN 55 Cb 0.07 -0.62 -0.09 0.00 1.10 0.00 0.00 33.01 33.47 1g4f s GLN 55 CO 0.15 -0.37 1.16 0.00 -0.55 0.00 0.00 175.29 175.68 1g4f s ILE 57 N -0.56 1.54 -0.81 0.00 -1.09 0.12 0.26 121.20 120.66 1g4f s ILE 57 Ca 0.49 -1.93 -0.17 0.00 -2.23 0.00 0.00 60.65 56.81 1g4f s ILE 57 Cb -0.33 -2.47 -0.21 0.00 -1.58 0.00 0.00 42.46 37.87 1g4f s ILE 57 CO 0.39 0.00 2.10 -0.67 -1.23 0.00 0.00 174.94 175.54 1g4f n ASP 58 N -1.22 0.12 0.00 3.58 -0.08 -1.26 -1.78 116.55 115.91 1g4f n ASP 58 Ca -0.12 -1.30 0.00 0.00 -1.51 0.00 0.00 54.79 51.86 1g4f n ASP 58 Cb 0.67 -1.15 0.00 0.00 2.34 0.00 0.00 41.12 42.98 1g4f n ASP 58 CO 0.00 0.00 0.00 0.61 0.12 0.00 0.00 177.20 177.93 1g4f n GLY 59 N 5.97 0.71 2.97 0.27 0.00 -1.02 -4.88 105.19 109.21 1g4f n GLY 59 Ca 0.48 0.00 -0.12 0.00 0.00 0.00 0.00 46.02 46.37 1g4f n GLY 59 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1g4f s THR 60 N -3.12 0.27 -0.01 2.61 2.01 -0.74 -4.81 115.64 111.86 1g4f s THR 60 Ca 0.00 -0.61 -0.07 0.00 0.31 0.00 0.00 61.69 61.32 1g4f s THR 60 Cb 0.00 -0.32 0.00 0.00 0.01 0.00 0.00 72.50 72.19 1g4f s THR 60 CO 0.00 -0.22 0.14 -0.51 -0.69 0.00 0.00 174.62 173.34 1g4f s ILE 61 N -0.83 0.07 -0.57 1.82 1.10 -1.26 0.11 121.20 121.64 1g4f s ILE 61 Ca -0.07 -0.57 0.01 0.00 -0.51 0.00 0.00 60.65 59.52 1g4f s ILE 61 Cb -0.06 -0.40 0.14 0.00 0.15 0.00 0.00 42.46 42.30 1g4f s ILE 61 CO -0.00 -0.31 0.34 -1.61 -2.11 0.00 0.00 174.94 171.25 1g4f s GLU 62 N -1.12 2.23 0.47 3.50 2.02 -1.26 -5.02 118.70 119.52 1g4f s GLU 62 Ca -0.12 -2.62 -0.24 0.00 0.02 0.00 0.00 54.97 52.00 1g4f s GLU 62 Cb -0.06 -3.48 -0.07 0.00 0.10 0.00 0.00 34.13 30.61 1g4f s GLU 62 CO 0.01 -1.14 1.39 0.54 0.02 0.00 0.00 175.26 176.08 1g4f s VAL 63 N -0.26 2.17 0.15 2.63 0.11 -1.26 -4.80 120.40 119.13 1g4f s VAL 63 Ca 0.17 0.14 -0.31 0.00 -2.93 0.00 0.00 61.98 59.05 1g4f s VAL 63 Cb -0.23 -3.08 -0.10 0.00 -1.53 0.00 0.00 36.38 31.43 1g4f s VAL 63 CO -0.02 0.01 1.70 -2.84 -3.33 0.00 0.00 175.10 170.63 1g4f s PRO 64 N -2.55 4.16 0.58 1.54 0.02 -1.26 -4.84 135.00 132.66 1g4f s PRO 64 Ca 0.63 2.49 0.30 0.00 0.02 0.00 0.00 61.00 64.44 1g4f s PRO 64 Cb -0.42 -3.33 1.42 0.00 0.02 0.00 0.00 34.50 32.20 1g4f s PRO 64 CO 0.53 -0.74 1.81 0.87 -0.33 0.00 0.00 177.00 179.15 1g4f h LYS 65 N 7.55 0.00 -0.68 5.54 1.57 -2.01 -1.37 116.57 127.17 1g4f h LYS 65 Ca -0.44 0.00 0.13 0.00 -1.87 0.00 0.00 60.65 58.47 1g4f h LYS 65 Cb 1.21 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 33.39 1g4f h LYS 65 CO 0.94 0.00 -0.25 0.00 -0.57 0.00 0.00 179.45 179.57 1g4f n PHE 67 N -5.46 2.08 -3.66 0.00 -0.00 -0.52 -4.97 117.46 104.94 1g4f n PHE 67 Ca 0.07 0.54 -0.29 0.00 -0.00 0.00 0.00 57.45 57.77 1g4f n PHE 67 Cb 0.37 -2.38 -0.12 0.00 -0.00 0.00 0.00 39.48 37.35 1g4f n PHE 67 CO 0.00 0.00 0.00 -1.59 -0.00 0.00 0.00 176.76 175.17 1g4f s LYS 68 N -2.02 1.38 0.60 -4.13 -2.85 -1.26 -4.94 119.74 106.52 1g4f s LYS 68 Ca 0.59 -2.25 0.29 0.00 -1.00 0.00 0.00 55.97 53.60 1g4f s LYS 68 Cb -0.55 -2.26 1.58 0.00 -2.06 0.00 0.00 37.83 34.54 1g4f s LYS 68 CO 0.60 -1.24 1.88 1.49 0.10 0.00 0.00 175.35 178.17 1g4f h GLU 69 N 6.23 0.00 -5.08 1.78 4.22 -1.95 -3.38 114.58 116.40 1g4f h GLU 69 Ca 0.09 0.00 -0.62 0.00 0.08 0.00 0.00 59.36 58.91 1g4f h GLU 69 Cb 0.89 0.00 -0.15 0.00 0.50 0.00 0.00 28.75 30.00 1g4f h GLU 69 CO 0.49 0.00 -0.50 -1.58 -2.18 0.00 0.00 179.01 175.24 1g4f s HIS 70 N -3.97 3.31 -0.13 0.92 2.46 -1.26 -4.99 115.29 111.63 1g4f s HIS 70 Ca -0.03 0.23 -0.18 0.00 0.47 0.00 0.00 55.06 55.55 1g4f s HIS 70 Cb 0.08 -2.28 -0.16 0.00 -0.13 0.00 0.00 32.58 30.10 1g4f s HIS 70 CO 0.26 0.05 0.44 0.66 -2.47 0.00 0.00 174.74 173.69 1g4f h SER 71 N 7.55 0.00 0.00 9.88 4.64 -2.04 -3.46 113.55 130.13 1g4f h SER 71 Ca -0.38 -0.59 0.00 0.00 -0.47 0.00 0.00 61.79 60.35 1g4f h SER 71 Cb 1.17 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 63.26 1g4f h SER 71 CO 0.65 0.85 0.00 -1.20 -0.87 0.00 0.00 176.83 176.26 1g4f n SER 72 N -4.66 0.00 -2.55 4.97 7.64 -1.26 -0.66 113.62 117.10 1g4f n SER 72 Ca -0.08 0.00 -0.30 0.00 1.01 0.00 0.00 58.87 59.50 1g4f n SER 72 Cb 0.32 0.00 0.01 0.00 -1.01 0.00 0.00 64.21 63.53 1g4f n SER 72 CO 0.00 0.00 0.00 0.18 -3.01 0.00 0.00 175.04 172.21 1g4f n LEU 73 N 0.00 5.44 -0.17 -3.43 7.99 -1.26 -4.79 117.00 120.78 1g4f n LEU 73 Ca 0.00 -5.09 0.00 0.00 -0.01 0.00 0.00 56.01 50.91 1g4f n LEU 73 Cb 0.00 -0.60 0.25 0.00 -0.11 0.00 0.00 43.42 42.96 1g4f n LEU 73 CO 0.00 2.11 1.16 0.00 -1.51 0.00 0.00 177.39 179.15 1g4f h ALA 74 N 2.64 1.43 -0.48 -1.18 0.00 -1.23 -3.47 119.26 116.97 1g4f h ALA 74 Ca 0.37 -0.09 0.00 0.00 0.00 0.00 0.00 54.91 55.19 1g4f h ALA 74 Cb 0.75 -0.26 0.00 0.00 0.00 0.00 0.00 17.79 18.27 1g4f h ALA 74 CO 1.00 0.48 0.00 1.19 0.00 0.00 0.00 179.25 181.92 1g4f n PHE 75 N -4.39 -0.95 -4.83 0.00 3.01 -1.26 -4.89 117.46 104.15 1g4f n PHE 75 Ca 0.06 0.00 0.00 0.00 1.01 0.00 0.00 57.45 58.52 1g4f n PHE 75 Cb 0.09 0.08 0.00 0.00 -0.01 0.00 0.00 39.48 39.63 1g4f n PHE 75 CO 0.00 0.00 0.00 0.91 1.01 0.00 0.00 176.76 178.68 1g4f n TRP 76 N -0.38 -1.56 -2.35 1.38 8.01 -1.26 -4.73 117.44 116.55 1g4f n TRP 76 Ca 0.00 0.00 -0.02 0.00 -1.31 0.00 0.00 57.50 56.17 1g4f n TRP 76 Cb 0.00 0.23 0.00 0.00 -2.01 0.00 0.00 31.31 29.53 1g4f n TRP 76 CO 0.00 0.00 0.00 1.17 -1.01 0.00 0.00 177.69 177.85 1g4f n LYS 77 N -1.21 0.41 -2.89 -0.99 4.81 -1.26 -5.02 118.16 112.02 1g4f n LYS 77 Ca 0.00 -1.60 -0.08 0.00 -0.87 0.00 0.00 58.31 55.76 1g4f n LYS 77 Cb 0.00 0.11 -0.01 0.00 0.02 0.00 0.00 35.03 35.15 1g4f n LYS 77 CO 0.00 0.00 0.00 0.99 1.17 0.00 0.00 177.40 179.56 1g4f s THR 78 N -0.39 -0.77 0.49 3.15 2.01 -1.26 -5.12 115.64 113.74 1g4f s THR 78 Ca 0.14 -1.23 -0.23 0.00 0.31 0.00 0.00 61.69 60.69 1g4f s THR 78 Cb 0.22 -0.21 -0.08 0.00 0.01 0.00 0.00 72.50 72.44 1g4f s THR 78 CO -0.08 -0.21 1.13 -0.90 -0.69 0.00 0.00 174.62 173.88 1g4f n ASP 79 N 3.00 1.75 -0.31 3.53 5.75 -1.26 -4.58 116.55 124.43 1g4f n ASP 79 Ca 0.20 0.98 0.07 0.00 -0.01 0.00 0.00 54.79 56.03 1g4f n ASP 79 Cb 0.55 -1.45 0.16 0.00 -1.03 0.00 0.00 41.12 39.35 1g4f n ASP 79 CO 0.00 0.00 0.00 0.00 -0.11 0.00 0.00 177.20 177.09 1g4f n ALA 80 N -0.85 0.27 0.33 2.12 0.00 -1.26 0.23 120.51 121.35 1g4f n ALA 80 Ca 0.10 0.94 0.10 0.00 0.00 0.00 0.00 53.44 54.58 1g4f n ALA 80 Cb 0.42 -0.60 0.56 0.00 0.00 0.00 0.00 19.45 19.83 1g4f n ALA 80 CO 0.00 0.00 0.00 0.66 0.00 0.00 0.00 177.50 178.16 1g4f h SER 81 N 0.00 0.00 -0.02 0.00 4.64 -1.88 0.15 113.55 116.44 1g4f h SER 81 Ca 0.44 0.00 -0.05 0.00 -0.47 0.00 0.00 61.79 61.72 1g4f h SER 81 Cb 0.76 0.00 -0.08 0.00 -0.31 0.00 0.00 62.40 62.76 1g4f h SER 81 CO -0.87 0.00 -0.61 0.47 -0.87 0.00 0.00 176.83 174.96 1g4f n ASP 82 N -2.73 1.66 -4.73 4.97 8.00 0.63 -5.05 116.55 119.30 1g4f n ASP 82 Ca -0.01 -3.56 -0.23 0.00 0.71 0.00 0.00 54.79 51.70 1g4f n ASP 82 Cb 0.56 -0.48 -0.06 0.00 -0.02 0.00 0.00 41.12 41.12 1g4f n ASP 82 CO 0.00 0.00 0.00 -0.69 -0.39 0.00 0.00 177.20 176.12 1g4f s VAL 83 N -2.70 3.95 0.13 2.53 1.01 0.52 -4.77 120.40 121.07 1g4f s VAL 83 Ca 0.38 -1.63 -0.25 0.00 0.00 0.00 0.00 61.98 60.48 1g4f s VAL 83 Cb 0.37 -3.11 -0.07 0.00 0.00 0.00 0.00 36.38 33.57 1g4f s VAL 83 CO -0.08 -0.34 0.76 -0.54 0.00 0.00 0.00 175.10 174.89 1g4f s LYS 84 N -3.69 4.52 0.41 2.72 1.02 -1.26 -4.79 119.74 118.67 1g4f s LYS 84 Ca 0.32 1.11 -0.26 0.00 0.02 0.00 0.00 55.97 57.15 1g4f s LYS 84 Cb -0.07 -3.28 -0.09 0.00 -0.52 0.00 0.00 37.83 33.86 1g4f s LYS 84 CO 0.22 0.51 1.37 -1.25 -0.92 0.00 0.00 175.35 175.28 1g4f s PRO 85 N -0.88 3.95 0.00 -1.68 0.05 -1.26 -1.65 135.00 133.53 1g4f s PRO 85 Ca 0.36 2.31 0.00 0.00 0.05 0.00 0.00 61.00 63.72 1g4f s PRO 85 Cb -0.22 -2.79 0.00 0.00 0.05 0.00 0.00 34.50 31.53 1g4f s PRO 85 CO 0.25 -0.57 0.36 0.00 0.05 0.00 0.00 177.00 177.10