#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 0.85 -0.11 -0.78 0.00 -1.26 -4.92 119.74 113.52 1g4f s LYS 2 Ca 0.00 -0.57 0.07 0.00 0.00 0.00 0.00 55.97 55.47 1g4f s LYS 2 Cb 0.00 0.03 0.39 0.00 0.00 0.00 0.00 37.83 38.25 1g4f s LYS 2 CO 0.00 -1.13 1.11 0.00 0.00 0.00 0.00 175.35 175.33 1g4f n ALA 3 N 3.67 3.14 -0.65 0.59 0.00 -1.26 -4.80 120.51 121.20 1g4f n ALA 3 Ca 0.13 -0.91 0.00 0.00 0.00 0.00 0.00 53.44 52.67 1g4f n ALA 3 Cb 0.57 -1.06 0.00 0.00 0.00 0.00 0.00 19.45 18.97 1g4f n ALA 3 CO 0.00 0.00 0.00 0.43 0.00 0.00 0.00 177.50 177.93 1g4f n SER 4 N 0.31 -1.51 -0.97 0.00 7.64 -1.26 -3.15 113.62 114.69 1g4f n SER 4 Ca 0.13 0.00 0.00 0.00 1.01 0.00 0.00 58.87 60.01 1g4f n SER 4 Cb 0.69 0.00 0.00 0.00 -1.01 0.00 0.00 64.21 63.89 1g4f n SER 4 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1g4f s LYS 6 N -1.12 0.22 -0.78 0.00 2.20 -1.26 -3.47 119.74 115.52 1g4f s LYS 6 Ca 0.00 -0.37 -0.19 0.00 -0.36 0.00 0.00 55.97 55.06 1g4f s LYS 6 Cb 0.00 -1.59 -0.20 0.00 -1.51 0.00 0.00 37.83 34.53 1g4f s LYS 6 CO 0.00 -0.83 1.97 1.47 -0.36 0.00 0.00 175.35 177.60 1g4f n LEU 7 N 5.22 -0.21 0.13 5.43 -0.00 -1.26 -4.67 117.00 121.63 1g4f n LEU 7 Ca -0.06 -0.04 0.10 0.00 -0.00 0.00 0.00 56.01 56.01 1g4f n LEU 7 Cb 0.45 -0.62 0.49 0.00 -0.00 0.00 0.00 43.42 43.74 1g4f n LEU 7 CO 0.08 -0.74 0.81 -0.81 -0.00 0.00 0.00 177.39 176.73 1g4f n PRO 8 N 5.88 0.14 -4.42 1.47 -0.05 -1.26 -4.73 135.00 132.03 1g4f n PRO 8 Ca 0.52 0.52 -0.21 0.00 -0.05 0.00 0.00 63.50 64.27 1g4f n PRO 8 Cb 0.05 -1.86 -0.09 0.00 -0.05 0.00 0.00 33.50 31.54 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 -3.38 0.64 0.00 0.52 1.01 -1.26 -5.05 120.40 112.87 1g4f s VAL 9 Ca 0.01 -2.00 0.00 0.00 0.00 0.00 0.00 61.98 59.99 1g4f s VAL 9 Cb 0.07 -2.53 0.00 0.00 0.00 0.00 0.00 36.38 33.92 1g4f s VAL 9 CO 0.27 0.00 0.78 2.29 0.00 0.00 0.00 175.10 178.44 1g4f n LYS 10 N -0.71 1.45 -2.63 2.72 0.00 -1.26 -4.49 118.16 113.24 1g4f n LYS 10 Ca -0.02 -1.08 -0.02 0.00 -0.00 0.00 0.00 58.31 57.19 1g4f n LYS 10 Cb 0.65 -0.96 0.12 0.00 -0.00 0.00 0.00 35.03 34.85 1g4f n LYS 10 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 177.40 178.57 1g4f n LYS 11 N -0.30 1.34 -3.31 -1.58 4.81 -1.26 -4.64 118.16 113.22 1g4f n LYS 11 Ca 0.00 -1.22 -0.38 0.00 -0.87 0.00 0.00 58.31 55.84 1g4f n LYS 11 Cb 0.18 0.42 -0.06 0.00 0.02 0.00 0.00 35.03 35.59 1g4f n LYS 11 CO 0.00 0.00 0.00 0.00 1.17 0.00 0.00 177.40 178.57 1g4f s ALA 12 N 0.10 3.53 -0.57 3.14 0.00 -1.26 -4.95 121.76 121.75 1g4f s ALA 12 Ca 0.09 -0.10 -0.15 0.00 0.00 0.00 0.00 51.96 51.79 1g4f s ALA 12 Cb 0.44 -2.63 0.14 0.00 0.00 0.00 0.00 23.12 21.07 1g4f s ALA 12 CO -0.13 0.18 0.52 0.99 0.00 0.00 0.00 175.76 177.33 1g4f s THR 13 N -0.12 5.20 0.57 0.00 2.01 -1.26 -0.33 115.64 121.70 1g4f s THR 13 Ca 0.28 -1.63 0.09 0.00 0.31 0.00 0.00 61.69 60.74 1g4f s THR 13 Cb -0.17 -4.32 0.08 0.00 0.01 0.00 0.00 72.50 68.10 1g4f s THR 13 CO 0.14 -0.88 0.78 0.54 -0.69 0.00 0.00 174.62 174.51 1g4f s VAL 14 N 1.41 2.20 -0.20 3.82 0.11 -0.38 -4.09 120.40 123.27 1g4f s VAL 14 Ca 0.05 -0.99 -0.01 0.00 -2.93 0.00 0.00 61.98 58.10 1g4f s VAL 14 Cb -0.27 -2.20 0.05 0.00 -1.53 0.00 0.00 36.38 32.43 1g4f s VAL 14 CO 0.01 0.00 -0.03 -0.69 -3.33 0.00 0.00 175.10 171.07 1g4f s VAL 15 N -2.66 1.09 0.00 2.04 1.01 0.63 -2.10 120.40 120.41 1g4f s VAL 15 Ca 0.62 -0.83 0.00 0.00 0.00 0.00 0.00 61.98 61.76 1g4f s VAL 15 Cb -0.06 -1.40 0.00 0.00 0.00 0.00 0.00 36.38 34.92 1g4f s VAL 15 CO 0.39 -0.06 0.00 0.00 0.00 0.00 0.00 175.10 175.42 1g4f n TYR 16 N 4.85 0.00 -0.75 5.22 4.19 0.49 -2.28 117.16 128.89 1g4f n TYR 16 Ca -0.11 0.00 -0.43 0.00 3.31 0.00 0.00 57.90 60.67 1g4f n TYR 16 Cb 0.46 0.00 -0.10 0.00 0.49 0.00 0.00 39.34 40.19 1g4f n TYR 16 CO 0.00 0.00 0.00 1.04 0.91 0.00 0.00 176.86 178.81 1g4f n GLN 17 N 0.00 0.47 -2.53 2.98 6.02 -1.26 -3.37 117.38 119.68 1g4f n GLN 17 Ca 0.00 -1.29 -0.12 0.00 -0.01 0.00 0.00 57.00 55.58 1g4f n GLN 17 Cb 0.00 -2.69 0.01 0.00 1.02 0.00 0.00 30.24 28.59 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 4.91 -0.02 2.83 1.08 0.00 -1.26 -5.01 105.19 107.71 1g4f n GLY 18 Ca 0.48 -0.32 -0.22 0.00 0.00 0.00 0.00 46.02 45.95 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 -4.97 0.78 -0.20 1.61 2.02 -1.22 -5.12 118.70 111.60 1g4f s GLU 19 Ca 0.11 -0.00 -0.14 0.00 0.02 0.00 0.00 54.97 54.96 1g4f s GLU 19 Cb -0.05 -1.00 -0.04 0.00 0.10 0.00 0.00 34.13 33.14 1g4f s GLU 19 CO 0.14 -0.23 0.32 1.03 0.02 0.00 0.00 175.26 176.55 1g4f s ARG 20 N 1.60 4.16 0.36 1.61 0.52 -1.26 -0.38 118.95 125.56 1g4f s ARG 20 Ca -0.00 0.07 -0.11 0.00 -0.52 0.00 0.00 55.73 55.16 1g4f s ARG 20 Cb -0.13 -3.52 0.03 0.00 0.52 0.00 0.00 34.95 31.86 1g4f s ARG 20 CO -0.04 0.03 0.67 0.14 0.02 0.00 0.00 175.30 176.12 1g4f s VAL 21 N 1.11 0.00 -0.21 3.52 -7.23 -0.89 -5.00 120.40 111.70 1g4f s VAL 21 Ca 0.16 -1.21 -0.16 0.00 -1.81 0.00 0.00 61.98 58.96 1g4f s VAL 21 Cb -0.14 -2.74 -0.04 0.00 0.56 0.00 0.00 36.38 34.02 1g4f s VAL 21 CO 0.06 0.00 0.38 -0.75 -0.31 0.00 0.00 175.10 174.49 1g4f s LYS 22 N -2.68 4.16 0.55 4.82 2.47 -1.26 -1.25 119.74 126.55 1g4f s LYS 22 Ca 0.21 0.17 0.36 0.00 -1.56 0.00 0.00 55.97 55.15 1g4f s LYS 22 Cb -0.03 -3.54 1.80 0.00 -1.46 0.00 0.00 37.83 34.59 1g4f s LYS 22 CO 0.14 -0.05 2.10 0.97 0.16 0.00 0.00 175.35 178.67 1g4f h ILE 23 N 5.05 0.00 0.00 5.43 2.10 -1.05 -0.84 117.51 128.20 1g4f h ILE 23 Ca -0.36 -0.19 0.00 0.00 1.08 0.00 0.00 64.86 65.40 1g4f h ILE 23 Cb 1.16 1.09 0.00 0.00 -1.09 0.00 0.00 36.82 37.98 1g4f h ILE 23 CO 0.71 0.00 0.00 0.00 -1.08 0.00 0.00 178.15 177.78 1g4f n GLN 24 N -2.90 0.20 -0.02 2.19 10.64 -1.26 -2.58 117.38 123.65 1g4f n GLN 24 Ca -0.01 0.17 -0.04 0.00 -1.83 0.00 0.00 57.00 55.29 1g4f n GLN 24 Cb 0.16 -1.74 -0.01 0.00 -0.86 0.00 0.00 30.24 27.78 1g4f n GLN 24 CO 0.00 0.00 0.00 0.39 -1.83 0.00 0.00 177.06 175.62 1g4f n GLU 25 N -2.09 0.23 0.15 2.61 1.02 -0.39 -3.95 120.64 118.21 1g4f n GLU 25 Ca 0.06 0.09 0.04 0.00 -0.02 0.00 0.00 57.16 57.33 1g4f n GLU 25 Cb 0.41 -0.85 0.47 0.00 -0.02 0.00 0.00 31.44 31.45 1g4f n GLU 25 CO 0.00 0.00 0.00 -0.22 1.18 0.00 0.00 177.13 178.09 1g4f h LYS 26 N -0.43 0.20 -0.80 3.49 3.64 -1.56 -2.73 116.57 118.37 1g4f h LYS 26 Ca 0.00 -0.03 -0.57 0.00 -1.27 0.00 0.00 60.65 58.78 1g4f h LYS 26 Cb 0.43 -0.04 -0.38 0.00 -0.41 0.00 0.00 32.23 31.84 1g4f h LYS 26 CO 0.00 0.25 -0.33 1.19 -2.27 0.00 0.00 179.45 178.29 1g4f n PHE 27 N -4.38 2.82 0.02 1.91 3.01 -1.06 -4.75 117.46 115.03 1g4f n PHE 27 Ca -0.01 -2.43 0.12 0.00 1.01 0.00 0.00 57.45 56.14 1g4f n PHE 27 Cb 0.19 -0.65 0.56 0.00 -0.01 0.00 0.00 39.48 39.57 1g4f n PHE 27 CO 0.00 0.00 0.00 -0.22 1.01 0.00 0.00 176.76 177.55 1g4f h LYS 28 N 2.09 0.24 -1.75 -1.08 3.64 -1.56 -1.90 116.57 116.26 1g4f h LYS 28 Ca 0.43 -0.01 -0.75 0.00 -1.27 0.00 0.00 60.65 59.05 1g4f h LYS 28 Cb 1.34 -0.06 -0.27 0.00 -0.41 0.00 0.00 32.23 32.83 1g4f h LYS 28 CO 0.98 0.16 1.02 0.09 -2.27 0.00 0.00 179.45 179.43 1g4f n ASN 29 N -4.47 7.58 -0.87 4.20 3.02 -1.26 -4.83 115.26 118.63 1g4f n ASN 29 Ca 0.06 -3.82 0.11 0.00 -0.03 0.00 0.00 54.58 50.90 1g4f n ASN 29 Cb 0.32 -1.05 -0.05 0.00 -0.61 0.00 0.00 39.78 38.39 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 -0.63 -2.80 3.94 7.41 0.00 -0.71 -4.83 105.19 107.57 1g4f n GLY 30 Ca 0.56 -1.23 -0.26 0.00 0.00 0.00 0.00 46.02 45.09 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 -3.37 3.44 0.90 1.61 -1.94 -1.23 -4.68 119.30 114.04 1g4f s MET 31 Ca 0.00 -0.59 -0.10 0.00 -1.71 0.00 0.00 55.69 53.29 1g4f s MET 31 Cb 0.00 -2.97 0.14 0.00 2.01 0.00 0.00 34.83 34.00 1g4f s MET 31 CO 0.00 0.53 1.13 -0.51 -0.01 0.00 0.00 175.02 176.15 1g4f s LEU 32 N -3.19 2.74 0.37 -0.03 1.43 -1.26 0.18 118.68 118.91 1g4f s LEU 32 Ca 0.35 2.05 -0.26 0.00 -1.03 0.00 0.00 54.13 55.24 1g4f s LEU 32 Cb -0.11 -4.46 -0.09 0.00 0.03 0.00 0.00 46.19 41.55 1g4f s LEU 32 CO 0.28 -2.94 1.08 -2.28 0.23 0.00 0.00 176.35 172.73 1g4f s HIS 33 N -2.70 3.33 0.00 0.29 5.65 -1.26 -2.95 115.29 117.64 1g4f s HIS 33 Ca 0.66 1.65 0.00 0.00 0.25 0.00 0.00 55.06 57.61 1g4f s HIS 33 Cb -0.22 -3.21 0.00 0.00 -1.18 0.00 0.00 32.58 27.98 1g4f s HIS 33 CO 0.58 -0.70 0.00 0.41 -0.65 0.00 0.00 174.74 174.38 1g4f n GLY 34 N 0.63 1.54 3.59 1.59 0.00 0.27 -4.94 105.19 107.87 1g4f n GLY 34 Ca 0.03 0.00 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 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 0.00 -0.44 -3.96 1.61 2.03 -1.15 -4.51 116.55 110.13 1g4f n ASP 35 Ca 0.00 0.39 -0.25 0.00 0.52 0.00 0.00 54.79 55.45 1g4f n ASP 35 Cb 0.00 -1.39 -0.17 0.00 -0.72 0.00 0.00 41.12 38.84 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 -4.32 1.49 -0.00 -0.67 1.02 -1.26 -0.64 119.74 115.36 1g4f s LYS 36 Ca 0.64 -0.30 -0.01 0.00 0.02 0.00 0.00 55.97 56.32 1g4f s LYS 36 Cb -0.22 -1.39 -0.00 0.00 -0.52 0.00 0.00 37.83 35.69 1g4f s LYS 36 CO 0.61 -0.11 0.02 0.14 -0.92 0.00 0.00 175.35 175.09 1g4f s VAL 37 N 1.13 0.03 -0.06 3.17 -7.23 0.54 -4.69 120.40 113.28 1g4f s VAL 37 Ca -0.06 -0.25 -0.00 0.00 -1.81 0.00 0.00 61.98 59.86 1g4f s VAL 37 Cb -0.14 -0.12 -0.03 0.00 0.56 0.00 0.00 36.38 36.65 1g4f s VAL 37 CO -0.02 -0.14 -0.02 -0.44 -0.31 0.00 0.00 175.10 174.17 1g4f s SER 38 N -0.40 5.00 0.22 4.85 0.01 -0.96 0.26 113.70 122.68 1g4f s SER 38 Ca -0.04 0.06 0.04 0.00 1.31 0.00 0.00 55.95 57.31 1g4f s SER 38 Cb -0.03 -1.33 -0.03 0.00 0.21 0.00 0.00 66.02 64.84 1g4f s SER 38 CO -0.00 0.35 0.35 -0.36 0.41 0.00 0.00 173.24 174.00 1g4f s PHE 39 N -0.90 3.46 -0.23 2.43 0.40 -1.02 -0.27 117.98 121.86 1g4f s PHE 39 Ca 0.14 0.04 -0.13 0.00 -0.60 0.00 0.00 56.93 56.37 1g4f s PHE 39 Cb -0.11 -1.61 -0.04 0.00 0.51 0.00 0.00 43.02 41.76 1g4f s PHE 39 CO 0.03 0.44 0.29 -0.06 0.70 0.00 0.00 175.22 176.62 1g4f s PHE 40 N -1.94 3.33 0.10 0.36 0.08 -1.26 -0.28 117.98 118.37 1g4f s PHE 40 Ca 0.35 0.41 0.05 0.00 0.12 0.00 0.00 56.93 57.86 1g4f s PHE 40 Cb -0.10 -2.42 -0.03 0.00 -0.57 0.00 0.00 43.02 39.90 1g4f s PHE 40 CO 0.29 -0.00 -0.13 0.00 -0.10 0.00 0.00 175.22 175.28 1g4f s LYS 42 N -2.44 2.72 -0.07 0.00 -2.85 -1.26 -1.05 119.74 114.79 1g4f s LYS 42 Ca 0.05 -0.66 -0.05 0.00 -1.00 0.00 0.00 55.97 54.31 1g4f s LYS 42 Cb -0.06 -2.63 -0.04 0.00 -2.06 0.00 0.00 37.83 33.04 1g4f s LYS 42 CO 0.02 0.61 0.13 1.21 0.10 0.00 0.00 175.35 177.42 1g4f s ASN 43 N -1.65 6.17 0.17 0.03 3.84 0.11 -4.98 114.94 118.62 1g4f s ASN 43 Ca 0.20 0.36 0.21 0.00 0.21 0.00 0.00 52.86 53.85 1g4f s ASN 43 Cb -0.11 -1.93 -0.04 0.00 -0.55 0.00 0.00 41.25 38.62 1g4f s ASN 43 CO 0.11 0.35 0.99 1.17 -2.79 0.00 0.00 177.10 176.93 1g4f n LYS 44 N 1.63 0.61 -0.08 0.43 3.00 -1.26 -2.54 118.16 119.96 1g4f n LYS 44 Ca -0.17 0.14 -0.19 0.00 -0.00 0.00 0.00 58.31 58.09 1g4f n LYS 44 Cb 0.54 -1.82 -0.12 0.00 0.00 0.00 0.00 35.03 33.63 1g4f n LYS 44 CO 0.00 0.00 0.00 0.93 0.00 0.00 0.00 177.40 178.33 1g4f h GLU 45 N 0.00 0.04 0.00 1.64 5.08 -1.96 -3.36 114.58 116.02 1g4f h GLU 45 Ca -0.03 -0.06 0.00 0.00 -1.00 0.00 0.00 59.36 58.26 1g4f h GLU 45 Cb 1.12 0.02 0.00 0.00 0.50 0.00 0.00 28.75 30.39 1g4f h GLU 45 CO 0.01 1.03 -0.06 0.87 -1.00 0.00 0.00 179.01 179.86 1g4f h LYS 46 N -0.90 0.00 -1.92 2.33 1.57 -2.00 -3.47 116.57 112.19 1g4f h LYS 46 Ca -0.24 0.00 -0.25 0.00 -1.87 0.00 0.00 60.65 58.30 1g4f h LYS 46 Cb 1.28 0.00 -0.01 0.00 0.08 0.00 0.00 32.23 33.58 1g4f h LYS 46 CO -0.11 0.00 -0.32 1.63 -0.57 0.00 0.00 179.45 180.08 1g4f n LYS 47 N -2.87 -1.25 -4.11 3.15 5.02 -1.05 -5.00 118.16 112.04 1g4f n LYS 47 Ca 0.04 0.59 -0.19 0.00 -2.02 0.00 0.00 58.31 56.73 1g4f n LYS 47 Cb 0.51 -4.77 -0.07 0.00 -0.02 0.00 0.00 35.03 30.67 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 -3.21 4.74 0.28 0.00 1.04 -0.47 0.05 113.70 116.14 1g4f s SER 49 Ca 0.34 -0.87 -0.21 0.00 0.48 0.00 0.00 55.95 55.69 1g4f s SER 49 Cb 0.02 -0.59 0.02 0.00 0.10 0.00 0.00 66.02 65.57 1g4f s SER 49 CO 0.24 -0.52 0.74 -0.72 0.98 0.00 0.00 173.24 173.96 1g4f s TYR 50 N -2.50 -0.17 0.03 5.02 1.13 -0.21 -2.58 117.35 118.06 1g4f s TYR 50 Ca 0.43 -0.29 0.02 0.00 -1.41 0.00 0.00 57.07 55.81 1g4f s TYR 50 Cb -0.00 0.71 -0.04 0.00 -1.10 0.00 0.00 41.96 41.53 1g4f s TYR 50 CO 0.25 -1.23 0.06 0.95 -2.51 0.00 0.00 175.55 173.06 1g4f s THR 51 N -3.81 4.47 -0.65 -3.49 -4.23 -1.26 -1.47 115.64 105.22 1g4f s THR 51 Ca 0.11 -0.63 0.01 0.00 -1.18 0.00 0.00 61.69 60.01 1g4f s THR 51 Cb -0.06 -3.08 0.16 0.00 1.34 0.00 0.00 72.50 70.86 1g4f s THR 51 CO 0.07 0.26 0.44 -0.70 -0.54 0.00 0.00 174.62 174.15 1g4f s GLU 52 N -1.97 2.47 0.31 3.99 -6.30 0.62 -4.82 118.70 113.00 1g4f s GLU 52 Ca 0.25 -2.81 -0.25 0.00 -2.50 0.00 0.00 54.97 49.65 1g4f s GLU 52 Cb -0.12 -3.58 -0.15 0.00 0.00 0.00 0.00 34.13 30.28 1g4f s GLU 52 CO 0.16 -1.19 0.53 -0.25 0.02 0.00 0.00 175.26 174.54 1g4f n ASP 53 N 2.93 -1.01 -4.13 -1.70 9.92 -1.26 -2.42 116.55 118.88 1g4f n ASP 53 Ca 0.11 1.02 -0.09 0.00 -0.53 0.00 0.00 54.79 55.30 1g4f n ASP 53 Cb 0.35 -1.04 -0.10 0.00 -0.64 0.00 0.00 41.12 39.69 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 -1.26 0.74 0.05 2.24 0.00 0.74 -4.85 121.76 119.42 1g4f s ALA 54 Ca 0.62 -1.35 0.04 0.00 0.00 0.00 0.00 51.96 51.27 1g4f s ALA 54 Cb -0.75 0.52 -0.02 0.00 0.00 0.00 0.00 23.12 22.87 1g4f s ALA 54 CO 0.59 -0.40 -0.12 -1.14 0.00 0.00 0.00 175.76 174.68 1g4f s GLN 55 N -3.97 0.78 0.16 0.00 0.74 -1.26 -0.34 119.66 115.77 1g4f s GLN 55 Ca 0.15 -0.82 -0.07 0.00 0.05 0.00 0.00 55.36 54.68 1g4f s GLN 55 Cb 0.07 -0.74 -0.06 0.00 1.10 0.00 0.00 33.01 33.38 1g4f s GLN 55 CO -0.04 0.17 0.43 0.00 -0.55 0.00 0.00 175.29 175.30 1g4f s ILE 57 N -1.67 0.09 -0.72 0.00 1.09 1.00 -0.56 121.20 120.42 1g4f s ILE 57 Ca 0.42 -2.00 -0.10 0.00 -1.10 0.00 0.00 60.65 57.87 1g4f s ILE 57 Cb -0.12 -2.51 -0.23 0.00 -1.06 0.00 0.00 42.46 38.54 1g4f s ILE 57 CO 0.23 0.00 1.63 -0.67 -0.10 0.00 0.00 174.94 176.03 1g4f n ASP 58 N -0.71 -0.81 -1.37 3.58 -0.08 -1.26 0.20 116.55 116.10 1g4f n ASP 58 Ca 0.03 -0.29 -0.09 0.00 -1.51 0.00 0.00 54.79 52.94 1g4f n ASP 58 Cb 0.65 -0.44 -0.03 0.00 2.34 0.00 0.00 41.12 43.64 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 4.11 0.69 2.90 0.27 0.00 0.37 -4.83 105.19 108.70 1g4f n GLY 59 Ca 0.49 0.00 -0.11 0.00 0.00 0.00 0.00 46.02 46.39 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 -1.80 0.03 -0.15 2.61 2.01 0.13 -4.67 115.64 113.80 1g4f s THR 60 Ca 0.00 -0.21 -0.14 0.00 0.31 0.00 0.00 61.69 61.65 1g4f s THR 60 Cb 0.00 -0.08 0.04 0.00 0.01 0.00 0.00 72.50 72.47 1g4f s THR 60 CO 0.00 -0.12 0.41 -0.51 -0.69 0.00 0.00 174.62 173.71 1g4f s ILE 61 N -0.34 -0.00 -0.54 1.82 2.07 -1.26 -0.00 121.20 122.94 1g4f s ILE 61 Ca -0.04 0.00 -0.16 0.00 -1.41 0.00 0.00 60.65 59.04 1g4f s ILE 61 Cb -0.02 -0.57 0.12 0.00 0.13 0.00 0.00 42.46 42.12 1g4f s ILE 61 CO -0.00 0.00 0.52 -1.61 -1.91 0.00 0.00 174.94 171.94 1g4f s GLU 62 N 0.26 3.00 0.35 3.50 2.02 -1.26 -5.04 118.70 121.52 1g4f s GLU 62 Ca -0.00 -1.63 -0.27 0.00 0.02 0.00 0.00 54.97 53.09 1g4f s GLU 62 Cb -0.03 -4.28 -0.09 0.00 0.10 0.00 0.00 34.13 29.82 1g4f s GLU 62 CO 0.00 -1.34 1.16 0.54 0.02 0.00 0.00 175.26 175.64 1g4f s VAL 63 N 1.76 3.24 0.68 2.63 0.11 -1.26 -4.79 120.40 122.77 1g4f s VAL 63 Ca 0.04 1.13 -0.17 0.00 -2.93 0.00 0.00 61.98 60.06 1g4f s VAL 63 Cb -0.29 -3.68 0.01 0.00 -1.53 0.00 0.00 36.38 30.90 1g4f s VAL 63 CO 0.04 0.18 1.26 -2.84 -3.33 0.00 0.00 175.10 170.41 1g4f s PRO 64 N -1.95 2.35 -0.01 1.54 0.02 -1.26 -4.95 135.00 130.74 1g4f s PRO 64 Ca 0.52 1.95 0.05 0.00 0.02 0.00 0.00 61.00 63.53 1g4f s PRO 64 Cb -0.32 -1.84 -0.24 0.00 0.02 0.00 0.00 34.50 32.12 1g4f s PRO 64 CO 0.41 -1.72 0.78 -0.22 -0.33 0.00 0.00 177.00 175.92 1g4f h LYS 65 N 0.19 0.11 -0.22 5.54 1.63 -2.00 -3.30 116.57 118.51 1g4f h LYS 65 Ca -0.50 -0.18 0.06 0.00 -0.85 0.00 0.00 60.65 59.19 1g4f h LYS 65 Cb 1.32 0.07 -0.01 0.00 -0.60 0.00 0.00 32.23 33.01 1g4f h LYS 65 CO 0.51 0.85 0.59 0.00 -3.45 0.00 0.00 179.45 177.95 1g4f s PHE 67 N -4.25 2.95 -0.43 0.00 5.36 -1.25 -4.66 117.98 115.70 1g4f s PHE 67 Ca -0.03 0.85 0.05 0.00 -0.96 0.00 0.00 56.93 56.84 1g4f s PHE 67 Cb 0.09 -3.92 0.19 0.00 -0.34 0.00 0.00 43.02 39.04 1g4f s PHE 67 CO 0.31 -3.14 0.40 1.63 -1.46 0.00 0.00 175.22 172.95 1g4f n LYS 68 N 2.68 0.45 0.08 10.12 4.76 -1.26 -5.01 118.16 129.98 1g4f n LYS 68 Ca 0.09 -3.30 -0.06 0.00 -2.87 0.00 0.00 58.31 52.16 1g4f n LYS 68 Cb 0.39 -1.63 -0.04 0.00 -1.84 0.00 0.00 35.03 31.91 1g4f n LYS 68 CO 0.00 0.00 0.00 1.49 -1.37 0.00 0.00 177.40 177.52 1g4f h GLU 69 N 5.26 -0.31 -2.71 1.97 4.22 -1.97 -3.46 114.58 117.58 1g4f h GLU 69 Ca 0.22 0.02 -0.11 0.00 0.08 0.00 0.00 59.36 59.58 1g4f h GLU 69 Cb 0.89 0.07 -0.21 0.00 0.50 0.00 0.00 28.75 30.00 1g4f h GLU 69 CO 0.42 -0.21 -0.16 -1.01 -2.18 0.00 0.00 179.01 175.87 1g4f s HIS 70 N -4.01 -0.38 -0.44 0.92 3.76 -1.26 -5.09 115.29 108.78 1g4f s HIS 70 Ca -0.06 0.78 0.04 0.00 -0.15 0.00 0.00 55.06 55.66 1g4f s HIS 70 Cb 0.02 0.18 0.25 0.00 1.11 0.00 0.00 32.58 34.14 1g4f s HIS 70 CO 0.22 -0.37 0.99 -1.13 -0.85 0.00 0.00 174.74 173.60 1g4f n SER 71 N 1.83 -2.44 -1.11 1.40 3.41 -1.26 -5.14 113.62 110.31 1g4f n SER 71 Ca -0.18 -2.87 0.15 0.00 -0.26 0.00 0.00 58.87 55.71 1g4f n SER 71 Cb 0.56 1.51 -0.04 0.00 -0.26 0.00 0.00 64.21 65.99 1g4f n SER 71 CO 0.00 0.00 0.00 -0.24 -0.16 0.00 0.00 175.04 174.64 1g4f n SER 72 N 1.60 -6.49 -3.51 4.04 2.88 -1.26 -4.87 113.62 106.01 1g4f n SER 72 Ca 0.07 0.48 -0.17 0.00 -1.33 0.00 0.00 58.87 57.92 1g4f n SER 72 Cb 0.65 -3.50 0.01 0.00 -0.75 0.00 0.00 64.21 60.62 1g4f n SER 72 CO 0.00 0.00 0.00 0.18 -1.23 0.00 0.00 175.04 173.99 1g4f n LEU 73 N -3.38 -3.83 -4.67 2.46 4.32 -1.26 -4.80 117.00 105.84 1g4f n LEU 73 Ca 0.00 -0.65 -0.42 0.00 -0.02 0.00 0.00 56.01 54.92 1g4f n LEU 73 Cb 0.63 -2.37 -0.03 0.00 -1.62 0.00 0.00 43.42 40.03 1g4f n LEU 73 CO 0.01 -0.15 1.44 0.00 -1.22 0.00 0.00 177.39 177.47 1g4f s ALA 74 N -3.08 3.63 -0.49 -1.18 0.00 -1.26 -4.95 121.76 114.43 1g4f s ALA 74 Ca 0.09 1.16 0.03 0.00 0.00 0.00 0.00 51.96 53.24 1g4f s ALA 74 Cb -0.03 -3.76 0.13 0.00 0.00 0.00 0.00 23.12 19.45 1g4f s ALA 74 CO 0.84 -1.36 0.23 0.12 0.00 0.00 0.00 175.76 175.58 1g4f s PHE 75 N 3.72 3.33 0.01 0.00 5.36 -1.26 -5.07 117.98 124.07 1g4f s PHE 75 Ca 0.79 -3.10 0.00 0.00 -0.96 0.00 0.00 56.93 53.66 1g4f s PHE 75 Cb -0.39 -2.88 0.00 0.00 -0.34 0.00 0.00 43.02 39.41 1g4f s PHE 75 CO 0.34 -0.80 0.00 0.91 -1.46 0.00 0.00 175.22 174.22 1g4f n TRP 76 N 3.40 -1.50 -1.77 10.12 8.01 -1.26 -4.24 117.44 130.20 1g4f n TRP 76 Ca 0.05 0.05 -0.12 0.00 -1.31 0.00 0.00 57.50 56.17 1g4f n TRP 76 Cb 0.35 0.02 0.11 0.00 -2.01 0.00 0.00 31.31 29.78 1g4f n TRP 76 CO 0.00 0.00 0.00 1.63 -1.01 0.00 0.00 177.69 178.31 1g4f n LYS 77 N -0.92 2.64 -3.21 -0.99 4.76 -1.26 -4.84 118.16 114.35 1g4f n LYS 77 Ca 0.00 -3.70 -0.31 0.00 -2.87 0.00 0.00 58.31 51.43 1g4f n LYS 77 Cb 0.02 -2.00 -0.05 0.00 -1.84 0.00 0.00 35.03 31.16 1g4f n LYS 77 CO 0.00 0.00 0.00 2.41 -1.37 0.00 0.00 177.40 178.44 1g4f n THR 78 N -0.92 3.37 -2.11 -0.18 -1.04 -1.26 -4.84 114.28 107.31 1g4f n THR 78 Ca 0.35 -5.49 -0.22 0.00 -2.04 0.00 0.00 64.05 56.65 1g4f n THR 78 Cb 0.87 -1.95 0.14 0.00 -1.82 0.00 0.00 70.33 67.57 1g4f n THR 78 CO 0.00 0.00 0.00 0.47 -0.64 0.00 0.00 175.07 174.90 1g4f n ASP 79 N 0.72 0.53 -0.30 8.00 8.00 -1.26 -4.64 116.55 127.60 1g4f n ASP 79 Ca 0.30 -1.64 0.06 0.00 0.71 0.00 0.00 54.79 54.22 1g4f n ASP 79 Cb 0.38 -0.72 0.16 0.00 -0.02 0.00 0.00 41.12 40.92 1g4f n ASP 79 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1g4f h ALA 80 N -1.30 0.75 0.00 2.24 0.00 -1.87 2.30 119.26 121.38 1g4f h ALA 80 Ca -0.33 0.31 0.00 0.00 0.00 0.00 0.00 54.91 54.90 1g4f h ALA 80 Cb 1.01 0.58 0.00 0.00 0.00 0.00 0.00 17.79 19.38 1g4f h ALA 80 CO 0.27 -0.44 0.00 0.43 0.00 0.00 0.00 179.25 179.51 1g4f n SER 81 N -5.49 0.43 -0.56 0.00 7.64 -1.26 -1.45 113.62 112.93 1g4f n SER 81 Ca 0.15 0.70 0.06 0.00 1.01 0.00 0.00 58.87 60.80 1g4f n SER 81 Cb 0.51 -0.76 0.16 0.00 -1.01 0.00 0.00 64.21 63.11 1g4f n SER 81 CO 0.00 0.00 0.00 0.47 -3.01 0.00 0.00 175.04 172.50 1g4f n ASP 82 N -2.08 1.69 -4.51 6.43 8.00 0.77 -5.04 116.55 121.81 1g4f n ASP 82 Ca -0.01 -3.36 -0.28 0.00 0.71 0.00 0.00 54.79 51.85 1g4f n ASP 82 Cb 0.03 -0.46 -0.11 0.00 -0.02 0.00 0.00 41.12 40.57 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 -2.57 2.92 0.32 2.53 1.01 -0.51 -4.56 120.40 119.54 1g4f s VAL 83 Ca 0.34 -1.62 -0.21 0.00 0.00 0.00 0.00 61.98 60.48 1g4f s VAL 83 Cb 0.33 -2.39 -0.09 0.00 0.00 0.00 0.00 36.38 34.22 1g4f s VAL 83 CO -0.05 -0.00 0.85 -1.59 0.00 0.00 0.00 175.10 174.30 1g4f s LYS 84 N -2.46 4.32 0.27 2.72 -2.85 -1.26 -4.67 119.74 115.81 1g4f s LYS 84 Ca 0.21 1.05 -0.30 0.00 -1.00 0.00 0.00 55.97 55.93 1g4f s LYS 84 Cb -0.10 -2.64 -0.11 0.00 -2.06 0.00 0.00 37.83 32.93 1g4f s LYS 84 CO 0.12 0.23 1.50 -1.25 0.10 0.00 0.00 175.35 176.05 1g4f s PRO 85 N -2.41 4.21 0.00 1.78 0.05 -1.26 -1.36 135.00 136.01 1g4f s PRO 85 Ca 0.51 2.41 0.00 0.00 0.05 0.00 0.00 61.00 63.97 1g4f s PRO 85 Cb -0.15 -3.07 0.00 0.00 0.05 0.00 0.00 34.50 31.33 1g4f s PRO 85 CO 0.20 -0.50 0.18 0.00 0.05 0.00 0.00 177.00 176.93