#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2h5m n SER 2 N 0.00 0.00 -4.10 3.17 3.41 -1.26 -5.03 113.62 109.81 2h5m n SER 2 Ca 0.00 0.00 -0.22 0.00 -0.26 0.00 0.00 58.87 58.39 2h5m n SER 2 Cb 0.00 0.00 -0.15 0.00 -0.26 0.00 0.00 64.21 63.80 2h5m n SER 2 CO 0.00 0.00 0.00 0.21 -0.16 0.00 0.00 175.04 175.09 2h5m s ASN 3 N 1.00 1.66 -1.26 4.04 3.84 -1.26 -5.06 114.94 117.90 2h5m s ASN 3 Ca 0.00 -0.26 -0.20 0.00 0.21 0.00 0.00 52.86 52.61 2h5m s ASN 3 Cb 0.00 -0.22 0.01 0.00 -0.55 0.00 0.00 41.25 40.48 2h5m s ASN 3 CO 0.00 0.16 1.82 -0.11 -2.79 0.00 0.00 177.10 176.18 2h5m n LEU 4 N 2.81 4.20 -4.58 3.21 7.94 -1.26 -4.83 117.00 124.48 2h5m n LEU 4 Ca -0.15 -3.62 -0.32 0.00 -1.11 0.00 0.00 56.01 50.81 2h5m n LEU 4 Cb 0.55 -1.75 -0.11 0.00 0.53 0.00 0.00 43.42 42.65 2h5m n LEU 4 CO 0.24 -0.65 -0.39 -1.61 -1.11 0.00 0.00 177.39 173.87 2h5m s GLU 5 N 5.13 2.51 -0.50 1.96 0.41 -1.26 -5.08 118.70 121.87 2h5m s GLU 5 Ca 0.60 -0.74 -0.28 0.00 -0.41 0.00 0.00 54.97 54.13 2h5m s GLU 5 Cb 0.02 -2.48 0.03 0.00 -1.78 0.00 0.00 34.13 29.93 2h5m s GLU 5 CO 0.10 0.60 1.12 0.42 -0.49 0.00 0.00 175.26 177.01 2h5m s ILE 6 N -0.98 4.20 -0.20 -1.63 1.01 -1.26 -4.52 121.20 117.81 2h5m s ILE 6 Ca 0.17 1.08 -0.16 0.00 0.00 0.00 0.00 60.65 61.73 2h5m s ILE 6 Cb -0.11 -4.61 -0.04 0.00 0.01 0.00 0.00 42.46 37.71 2h5m s ILE 6 CO 0.07 -1.07 0.40 -0.54 0.00 0.00 0.00 174.94 173.80 2h5m s LYS 7 N 4.47 4.18 -0.36 2.79 -0.14 -0.27 -4.94 119.74 125.47 2h5m s LYS 7 Ca 0.45 0.21 -0.23 0.00 -1.36 0.00 0.00 55.97 55.05 2h5m s LYS 7 Cb -0.08 -3.53 0.01 0.00 -1.68 0.00 0.00 37.83 32.55 2h5m s LYS 7 CO 0.30 -0.03 0.75 1.14 -0.76 0.00 0.00 175.35 176.75 2h5m s GLN 8 N 1.27 3.74 0.00 1.68 -2.07 -1.26 -1.05 119.66 121.96 2h5m s GLN 8 Ca 0.19 0.26 0.00 0.00 -1.82 0.00 0.00 55.36 53.99 2h5m s GLN 8 Cb -0.15 -3.81 0.00 0.00 -1.09 0.00 0.00 33.01 27.96 2h5m s GLN 8 CO 0.08 -0.82 0.00 0.41 -1.32 0.00 0.00 175.29 173.64 2h5m n GLY 9 N 4.55 3.56 3.56 2.60 0.00 0.44 -4.97 105.19 114.94 2h5m n GLY 9 Ca 0.02 -2.06 -0.22 0.00 0.00 0.00 0.00 46.02 43.77 2h5m n GLY 9 CO 0.00 0.00 0.00 1.85 0.00 0.00 0.00 173.32 175.17 2h5m s GLU 10 N 1.71 1.90 -1.49 1.61 -6.30 -1.26 -2.80 118.70 112.07 2h5m s GLU 10 Ca 0.00 0.60 -0.10 0.00 -2.50 0.00 0.00 54.97 52.97 2h5m s GLU 10 Cb 0.00 -4.75 0.07 0.00 0.00 0.00 0.00 34.13 29.44 2h5m s GLU 10 CO 0.00 -3.94 0.85 0.09 0.02 0.00 0.00 175.26 172.28 2h5m n ASN 11 N 17.09 -3.44 -3.61 -1.70 3.02 -1.26 -4.92 115.26 120.44 2h5m n ASN 11 Ca 0.42 -0.83 -0.07 0.00 -0.03 0.00 0.00 54.58 54.07 2h5m n ASN 11 Cb 0.47 -3.74 -0.01 0.00 -0.61 0.00 0.00 39.78 35.89 2h5m n ASN 11 CO 0.00 0.00 0.00 -1.59 -2.62 0.00 0.00 177.26 173.05 2h5m s LYS 12 N -6.50 1.90 -0.06 3.52 -2.85 -1.12 -2.65 119.74 111.98 2h5m s LYS 12 Ca 0.46 -1.10 0.01 0.00 -1.00 0.00 0.00 55.97 54.34 2h5m s LYS 12 Cb -0.24 0.61 0.02 0.00 -2.06 0.00 0.00 37.83 36.17 2h5m s LYS 12 CO 0.84 -0.88 -0.06 -0.06 0.10 0.00 0.00 175.35 175.29 2h5m s PHE 13 N -3.48 0.95 0.03 1.78 0.08 -0.61 -0.42 117.98 116.32 2h5m s PHE 13 Ca 0.12 -0.32 -0.00 0.00 0.12 0.00 0.00 56.93 56.85 2h5m s PHE 13 Cb -0.06 -0.81 -0.03 0.00 -0.57 0.00 0.00 43.02 41.56 2h5m s PHE 13 CO 0.08 -0.25 -0.03 1.52 -0.10 0.00 0.00 175.22 176.44 2h5m s TYR 14 N 1.01 0.33 -0.02 0.36 1.13 -0.22 -1.09 117.35 118.86 2h5m s TYR 14 Ca -0.09 -0.68 0.02 0.00 -1.41 0.00 0.00 57.07 54.91 2h5m s TYR 14 Cb -0.14 -0.25 0.01 0.00 -1.10 0.00 0.00 41.96 40.48 2h5m s TYR 14 CO -0.00 -0.24 -0.05 0.42 -2.51 0.00 0.00 175.55 173.16 2h5m s ILE 15 N -2.13 0.51 -2.99 -3.49 1.01 0.54 -1.12 121.20 113.54 2h5m s ILE 15 Ca -0.10 -0.19 0.00 0.00 0.00 0.00 0.00 60.65 60.36 2h5m s ILE 15 Cb -0.05 -0.49 0.00 0.00 0.01 0.00 0.00 42.46 41.93 2h5m s ILE 15 CO -0.03 0.18 0.00 0.61 0.00 0.00 0.00 174.94 175.70 2h5m n GLY 16 N 3.51 -1.31 0.09 6.18 0.00 -1.26 0.43 105.19 112.83 2h5m n GLY 16 Ca -0.20 -1.05 -0.07 0.00 0.00 0.00 0.00 46.02 44.69 2h5m n GLY 16 CO 0.00 0.00 0.00 -1.80 0.00 0.00 0.00 173.32 171.52 2h5m h ASP 17 N 0.00 0.10 -5.03 1.61 1.82 -1.63 -3.45 116.42 109.84 2h5m h ASP 17 Ca 0.00 -0.09 0.05 0.00 -0.39 0.00 0.00 57.03 56.60 2h5m h ASP 17 Cb 0.00 -0.03 -0.05 0.00 0.68 0.00 0.00 39.33 39.93 2h5m h ASP 17 CO 0.00 0.98 0.20 -0.62 -1.61 0.00 0.00 179.24 178.19 2h5m s ASP 18 N -6.82 -0.22 0.37 2.28 2.15 -1.23 -4.89 116.67 108.31 2h5m s ASP 18 Ca -0.01 -0.69 0.05 0.00 0.43 0.00 0.00 52.55 52.34 2h5m s ASP 18 Cb 0.10 0.73 0.74 0.00 -0.30 0.00 0.00 42.92 44.19 2h5m s ASP 18 CO 0.82 -1.36 2.00 -0.08 -0.17 0.00 0.00 175.17 176.38 2h5m h GLU 19 N 2.02 0.72 0.00 4.34 4.57 -1.98 -1.11 114.58 123.14 2h5m h GLU 19 Ca -0.21 -0.04 -0.08 0.00 -1.18 0.00 0.00 59.36 57.85 2h5m h GLU 19 Cb 1.25 -0.16 -0.01 0.00 -0.16 0.00 0.00 28.75 29.67 2h5m h GLU 19 CO 0.26 0.48 -0.88 -0.97 -1.18 0.00 0.00 179.01 176.71 2h5m h ASN 20 N 0.74 0.00 -1.40 1.04 -1.24 -2.01 -3.32 115.58 109.40 2h5m h ASN 20 Ca 0.26 0.00 -0.71 0.00 0.71 0.00 0.00 56.30 56.56 2h5m h ASN 20 Cb 0.10 0.00 -0.29 0.00 0.73 0.00 0.00 38.32 38.85 2h5m h ASN 20 CO -0.07 0.29 0.83 0.59 -1.29 0.00 0.00 177.43 177.77 2h5m n ASN 21 N -2.92 7.43 -4.72 1.15 3.02 -0.47 -4.99 115.26 113.75 2h5m n ASN 21 Ca -0.02 -3.81 -0.42 0.00 -0.03 0.00 0.00 54.58 50.31 2h5m n ASN 21 Cb 0.68 -0.97 -0.03 0.00 -0.61 0.00 0.00 39.78 38.85 2h5m n ASN 21 CO 0.00 0.00 0.00 0.00 -2.62 0.00 0.00 177.26 174.64 2h5m s ALA 22 N -3.91 3.43 -0.50 5.41 0.00 -0.89 -1.46 121.76 123.85 2h5m s ALA 22 Ca 0.59 0.92 0.22 0.00 0.00 0.00 0.00 51.96 53.69 2h5m s ALA 22 Cb 0.47 -3.45 -0.11 0.00 0.00 0.00 0.00 23.12 20.04 2h5m s ALA 22 CO -0.17 -0.44 0.86 1.28 0.00 0.00 0.00 175.76 177.28 2h5m n LEU 23 N 3.57 0.54 -3.64 0.00 4.77 0.17 -4.82 117.00 117.59 2h5m n LEU 23 Ca 0.08 -0.08 -0.08 0.00 -0.03 0.00 0.00 56.01 55.91 2h5m n LEU 23 Cb 0.45 -0.05 -0.07 0.00 -2.33 0.00 0.00 43.42 41.42 2h5m n LEU 23 CO 0.56 0.05 0.57 0.00 -1.33 0.00 0.00 177.39 177.24 2h5m s ALA 24 N -3.26 -2.00 -0.19 -1.18 0.00 -0.76 0.19 121.76 114.58 2h5m s ALA 24 Ca 0.01 2.12 -0.13 0.00 0.00 0.00 0.00 51.96 53.96 2h5m s ALA 24 Cb 0.14 -1.46 0.05 0.00 0.00 0.00 0.00 23.12 21.86 2h5m s ALA 24 CO 0.84 -0.32 0.47 -2.00 0.00 0.00 0.00 175.76 174.75 2h5m s GLU 25 N 0.88 0.50 -0.06 0.00 2.12 0.33 -0.34 118.70 122.13 2h5m s GLU 25 Ca -0.04 0.77 0.02 0.00 0.36 0.00 0.00 54.97 56.09 2h5m s GLU 25 Cb -0.05 0.14 0.01 0.00 0.26 0.00 0.00 34.13 34.49 2h5m s GLU 25 CO -0.10 -0.11 -0.12 -1.50 -0.54 0.00 0.00 175.26 172.88 2h5m s ILE 26 N 0.87 1.13 0.02 -3.70 2.07 -0.25 -1.33 121.20 120.01 2h5m s ILE 26 Ca -0.05 -0.48 0.09 0.00 -1.41 0.00 0.00 60.65 58.80 2h5m s ILE 26 Cb -0.06 -1.04 -0.03 0.00 0.13 0.00 0.00 42.46 41.47 2h5m s ILE 26 CO -0.07 0.35 -0.26 0.42 -1.91 0.00 0.00 174.94 173.48 2h5m s THR 27 N 0.66 2.16 0.18 4.00 -4.23 -0.39 -1.57 115.64 116.45 2h5m s THR 27 Ca -0.15 -1.28 -0.05 0.00 -1.18 0.00 0.00 61.69 59.03 2h5m s THR 27 Cb -0.16 -1.81 -0.03 0.00 1.34 0.00 0.00 72.50 71.84 2h5m s THR 27 CO 0.04 0.44 0.21 -0.72 -0.54 0.00 0.00 174.62 174.04 2h5m s TYR 28 N -0.75 0.79 0.03 3.99 -0.85 -1.08 -2.16 117.35 117.32 2h5m s TYR 28 Ca 0.11 -1.10 -0.18 0.00 -0.52 0.00 0.00 57.07 55.39 2h5m s TYR 28 Cb -0.10 -0.30 0.03 0.00 0.38 0.00 0.00 41.96 41.97 2h5m s TYR 28 CO 0.01 -0.69 0.40 0.50 -1.52 0.00 0.00 175.55 174.25 2h5m s ARG 29 N -4.07 0.89 -0.66 -3.49 3.52 -0.63 -4.68 118.95 109.83 2h5m s ARG 29 Ca 0.28 -0.34 -0.27 0.00 -0.13 0.00 0.00 55.73 55.27 2h5m s ARG 29 Cb 0.05 0.40 0.03 0.00 -1.56 0.00 0.00 34.95 33.87 2h5m s ARG 29 CO 0.07 -0.30 1.22 -0.06 -0.81 0.00 0.00 175.30 175.42 2h5m s PHE 30 N -2.31 2.46 0.15 5.12 0.08 -1.26 -0.56 117.98 121.66 2h5m s PHE 30 Ca -0.06 0.16 0.04 0.00 0.12 0.00 0.00 56.93 57.19 2h5m s PHE 30 Cb -0.01 -4.55 -0.06 0.00 -0.57 0.00 0.00 43.02 37.82 2h5m s PHE 30 CO -0.01 -1.81 1.35 -0.39 -0.10 0.00 0.00 175.22 174.25 2h5m h VAL 31 N 6.09 1.56 0.00 -0.44 -1.51 -1.63 -3.46 116.25 116.85 2h5m h VAL 31 Ca -0.26 -2.85 0.00 0.00 -1.23 0.00 0.00 66.70 62.35 2h5m h VAL 31 Cb 1.05 2.60 0.00 0.00 -2.13 0.00 0.00 31.29 32.81 2h5m h VAL 31 CO 1.23 0.83 0.00 -0.67 -1.23 0.00 0.00 177.57 177.72 2h5m n ASP 32 N -3.57 0.00 0.06 4.19 2.03 -1.25 -5.07 116.55 112.95 2h5m n ASP 32 Ca -0.03 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.28 2h5m n ASP 32 Cb 0.85 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.25 2h5m n ASP 32 CO 0.00 0.00 0.00 0.59 -1.92 0.00 0.00 177.20 175.87 2h5m n ASN 33 N -0.11 0.55 0.00 1.67 3.02 -1.26 -4.89 115.26 114.24 2h5m n ASN 33 Ca 0.00 0.20 0.00 0.00 -0.03 0.00 0.00 54.58 54.75 2h5m n ASN 33 Cb 0.00 -0.08 0.00 0.00 -0.61 0.00 0.00 39.78 39.09 2h5m n ASN 33 CO 0.00 0.00 0.00 0.59 -2.62 0.00 0.00 177.26 175.23 2h5m n ASN 34 N -3.35 1.36 -4.58 6.41 3.02 -1.26 -4.99 115.26 111.87 2h5m n ASN 34 Ca 0.00 -1.44 -0.41 0.00 -0.03 0.00 0.00 54.58 52.70 2h5m n ASN 34 Cb 0.08 0.00 -0.08 0.00 -0.61 0.00 0.00 39.78 39.16 2h5m n ASN 34 CO 0.00 0.00 0.00 -1.61 -2.62 0.00 0.00 177.26 173.03 2h5m s GLU 35 N -0.44 3.77 -0.21 3.52 8.01 -1.26 -0.22 118.70 131.87 2h5m s GLU 35 Ca 0.00 -0.07 -0.06 0.00 0.01 0.00 0.00 54.97 54.85 2h5m s GLU 35 Cb 0.00 -3.75 -0.03 0.00 -4.31 0.00 0.00 34.13 26.04 2h5m s GLU 35 CO 0.00 -0.51 0.03 0.96 0.01 0.00 0.00 175.26 175.75 2h5m s ILE 36 N 2.28 4.23 -0.16 -1.63 -4.36 0.72 -1.46 121.20 120.82 2h5m s ILE 36 Ca 0.18 -0.22 -0.05 0.00 -0.26 0.00 0.00 60.65 60.29 2h5m s ILE 36 Cb -0.16 -2.93 -0.03 0.00 1.25 0.00 0.00 42.46 40.59 2h5m s ILE 36 CO 0.12 0.41 0.02 0.21 0.24 0.00 0.00 174.94 175.94 2h5m s ASN 37 N 1.03 5.29 -0.25 4.36 2.47 0.28 -1.08 114.94 127.04 2h5m s ASN 37 Ca 0.03 0.01 -0.26 0.00 0.42 0.00 0.00 52.86 53.07 2h5m s ASN 37 Cb -0.14 -1.85 0.00 0.00 -1.45 0.00 0.00 41.25 37.81 2h5m s ASN 37 CO 0.02 0.20 0.89 -0.63 -3.72 0.00 0.00 177.10 173.86 2h5m s ILE 38 N 0.22 4.78 -0.12 -5.21 1.01 0.25 -1.61 121.20 120.52 2h5m s ILE 38 Ca 0.01 1.65 0.18 0.00 0.00 0.00 0.00 60.65 62.49 2h5m s ILE 38 Cb -0.13 -4.18 -0.26 0.00 0.01 0.00 0.00 42.46 37.90 2h5m s ILE 38 CO 0.01 -0.14 0.21 -0.90 0.00 0.00 0.00 174.94 174.12 2h5m n ASP 39 N 6.15 0.53 -3.78 3.58 5.75 -0.92 -1.59 116.55 126.27 2h5m n ASP 39 Ca 0.07 0.00 -0.13 0.00 -0.01 0.00 0.00 54.79 54.72 2h5m n ASP 39 Cb 0.47 1.32 -0.13 0.00 -1.03 0.00 0.00 41.12 41.75 2h5m n ASP 39 CO 0.00 0.00 0.00 -2.28 -0.11 0.00 0.00 177.20 174.81 2h5m s HIS 40 N -2.80 -0.17 -0.25 2.11 5.65 -1.24 -4.45 115.29 114.15 2h5m s HIS 40 Ca -0.08 0.44 -0.04 0.00 0.25 0.00 0.00 55.06 55.63 2h5m s HIS 40 Cb 0.08 -0.01 0.09 0.00 -1.18 0.00 0.00 32.58 31.57 2h5m s HIS 40 CO 0.77 -0.12 0.15 0.99 -0.65 0.00 0.00 174.74 175.88 2h5m s THR 41 N 0.62 -0.15 -0.03 0.89 2.01 -1.26 -1.27 115.64 116.46 2h5m s THR 41 Ca -0.05 -0.49 0.04 0.00 0.31 0.00 0.00 61.69 61.50 2h5m s THR 41 Cb -0.06 -0.84 -0.00 0.00 0.01 0.00 0.00 72.50 71.60 2h5m s THR 41 CO -0.03 -0.52 -0.15 -0.83 -0.69 0.00 0.00 174.62 172.40 2h5m s GLY 42 N 2.17 0.78 -0.03 4.40 0.00 -0.44 -4.95 107.32 109.25 2h5m s GLY 42 Ca 0.07 -0.61 0.01 0.00 0.00 0.00 0.00 44.72 44.20 2h5m s GLY 42 CO -0.26 -0.37 -0.05 0.14 0.00 0.00 0.00 173.10 172.56 2h5m s VAL 43 N -0.07 0.51 0.30 1.40 1.01 -1.26 -0.52 120.40 121.77 2h5m s VAL 43 Ca -0.00 -0.15 -0.29 0.00 0.00 0.00 0.00 61.98 61.54 2h5m s VAL 43 Cb -0.09 -0.51 -0.10 0.00 0.00 0.00 0.00 36.38 35.68 2h5m s VAL 43 CO 0.01 0.20 1.37 -0.55 0.00 0.00 0.00 175.10 176.13 2h5m s SER 44 N 0.67 6.69 -0.13 3.32 0.15 0.13 -4.92 113.70 119.61 2h5m s SER 44 Ca -0.09 2.70 0.14 0.00 0.70 0.00 0.00 55.95 59.40 2h5m s SER 44 Cb -0.12 -2.64 -0.24 0.00 -1.71 0.00 0.00 66.02 61.31 2h5m s SER 44 CO 0.00 -0.63 0.34 -0.67 1.20 0.00 0.00 173.24 173.48 2h5m n ASP 45 N 1.44 0.56 0.30 5.45 2.03 -1.26 -4.01 116.55 121.07 2h5m n ASP 45 Ca 0.03 0.19 0.18 0.00 0.52 0.00 0.00 54.79 55.71 2h5m n ASP 45 Cb 0.41 0.38 0.97 0.00 -0.72 0.00 0.00 41.12 42.17 2h5m n ASP 45 CO 0.00 0.00 0.00 -0.33 -1.92 0.00 0.00 177.20 174.95 2h5m h GLU 46 N 0.00 0.00 -0.28 -0.67 3.07 -1.98 -1.20 114.58 113.53 2h5m h GLU 46 Ca -0.43 0.00 -0.02 0.00 -0.50 0.00 0.00 59.36 58.42 2h5m h GLU 46 Cb 2.12 0.00 -0.01 0.00 -0.84 0.00 0.00 28.75 30.02 2h5m h GLU 46 CO 0.05 0.03 0.10 1.25 -1.40 0.00 0.00 179.01 179.03 2h5m h LEU 47 N 0.00 0.35 0.00 1.33 5.85 -1.95 -3.46 115.31 117.43 2h5m h LEU 47 Ca -0.00 -0.03 0.00 0.00 0.84 0.00 0.00 57.88 58.69 2h5m h LEU 47 Cb 0.14 -0.09 0.00 0.00 0.37 0.00 0.00 40.66 41.08 2h5m h LEU 47 CO 0.00 0.34 0.00 0.61 -0.34 0.00 0.00 178.44 179.05 2h5m n GLY 48 N -1.25 1.80 3.53 3.75 0.00 -0.45 -4.93 105.19 107.64 2h5m n GLY 48 Ca 0.01 -0.33 -0.42 0.00 0.00 0.00 0.00 46.02 45.28 2h5m n GLY 48 CO 0.00 0.00 0.00 -0.32 0.00 0.00 0.00 173.32 173.00 2h5m s GLY 49 N -0.36 1.29 0.30 -0.02 0.00 -1.26 -5.00 107.32 102.26 2h5m s GLY 49 Ca 0.00 -2.07 -0.18 0.00 0.00 0.00 0.00 44.72 42.47 2h5m s GLY 49 CO 0.00 2.49 0.77 1.20 0.00 0.00 0.00 173.10 177.57 2h5m s GLN 50 N 4.69 4.18 0.00 2.90 -1.52 -1.26 -4.24 119.66 124.41 2h5m s GLN 50 Ca 0.38 0.86 0.00 0.00 -1.95 0.00 0.00 55.36 54.65 2h5m s GLN 50 Cb -0.05 -2.61 0.00 0.00 -0.22 0.00 0.00 33.01 30.13 2h5m s GLN 50 CO -0.01 0.24 0.00 0.41 -0.25 0.00 0.00 175.29 175.68 2h5m n GLY 51 N 0.11 1.89 0.32 3.09 0.00 -1.26 -4.97 105.19 104.38 2h5m n GLY 51 Ca 0.02 0.00 0.11 0.00 0.00 0.00 0.00 46.02 46.15 2h5m n GLY 51 CO 0.00 0.00 0.00 -2.08 0.00 0.00 0.00 173.32 171.24 2h5m h VAL 52 N 0.00 0.93 -0.69 1.61 2.07 -1.99 -0.92 116.25 117.26 2h5m h VAL 52 Ca 0.00 -0.07 -0.03 0.00 0.82 0.00 0.00 66.70 67.42 2h5m h VAL 52 Cb 0.00 0.70 -0.03 0.00 -1.52 0.00 0.00 31.29 30.44 2h5m h VAL 52 CO 0.00 0.04 0.32 1.23 0.02 0.00 0.00 177.57 179.17 2h5m h GLY 53 N 0.21 1.06 1.65 2.17 0.00 -1.93 0.13 103.07 106.37 2h5m h GLY 53 Ca 0.16 -0.52 -0.14 0.00 0.00 0.00 0.00 47.33 46.82 2h5m h GLY 53 CO -0.03 0.50 -0.54 0.50 0.00 0.00 0.00 176.54 176.97 2h5m h LYS 54 N 0.99 0.37 -0.25 4.80 1.57 -1.60 -1.44 116.57 121.00 2h5m h LYS 54 Ca 0.24 -0.23 -0.15 0.00 -1.87 0.00 0.00 60.65 58.64 2h5m h LYS 54 Cb 0.13 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 32.45 2h5m h LYS 54 CO -0.03 0.82 -0.45 0.87 -0.57 0.00 0.00 179.45 180.08 2h5m h LYS 55 N 0.28 0.64 -0.21 3.15 1.57 -0.95 0.88 116.57 121.94 2h5m h LYS 55 Ca 0.01 -0.36 -0.03 0.00 -1.87 0.00 0.00 60.65 58.40 2h5m h LYS 55 Cb 1.05 0.02 -0.01 0.00 0.08 0.00 0.00 32.23 33.37 2h5m h LYS 55 CO 0.09 0.96 0.00 -0.07 -0.57 0.00 0.00 179.45 179.87 2h5m h LEU 56 N 0.52 0.36 -1.34 2.94 3.38 -0.60 -1.27 115.31 119.29 2h5m h LEU 56 Ca 0.03 -0.31 -0.03 0.00 0.09 0.00 0.00 57.88 57.67 2h5m h LEU 56 Cb 0.99 -0.10 -0.02 0.00 0.09 0.00 0.00 40.66 41.62 2h5m h LEU 56 CO 0.09 0.58 0.13 0.25 0.09 0.00 0.00 178.44 179.58 2h5m h LEU 57 N 0.13 0.53 -0.48 1.67 5.85 -1.15 -1.51 115.31 120.35 2h5m h LEU 57 Ca 0.06 -0.06 -0.01 0.00 0.84 0.00 0.00 57.88 58.71 2h5m h LEU 57 Cb 0.39 -0.14 -0.02 0.00 0.37 0.00 0.00 40.66 41.26 2h5m h LEU 57 CO 0.01 0.51 0.27 0.50 -0.34 0.00 0.00 178.44 179.39 2h5m h LYS 58 N 0.57 0.66 -0.74 1.25 3.64 -0.45 0.99 116.57 122.50 2h5m h LYS 58 Ca 0.14 -0.07 -0.02 0.00 -1.27 0.00 0.00 60.65 59.42 2h5m h LYS 58 Cb 0.17 -0.13 -0.03 0.00 -0.41 0.00 0.00 32.23 31.82 2h5m h LYS 58 CO -0.01 0.51 0.37 0.00 -2.27 0.00 0.00 179.45 178.05 2h5m h ALA 59 N 1.12 0.96 -0.32 5.00 0.00 -0.51 0.22 119.26 125.72 2h5m h ALA 59 Ca 0.17 -0.14 -0.01 0.00 0.00 0.00 0.00 54.91 54.92 2h5m h ALA 59 Cb 0.03 -0.29 -0.01 0.00 0.00 0.00 0.00 17.79 17.51 2h5m h ALA 59 CO -0.03 0.51 0.14 0.28 0.00 0.00 0.00 179.25 180.15 2h5m h VAL 60 N 1.04 1.17 -0.46 0.00 2.07 -0.83 0.24 116.25 119.48 2h5m h VAL 60 Ca 0.26 -0.50 -0.01 0.00 0.82 0.00 0.00 66.70 67.26 2h5m h VAL 60 Cb 0.10 0.91 -0.02 0.00 -1.52 0.00 0.00 31.29 30.75 2h5m h VAL 60 CO -0.03 0.18 0.23 0.58 0.02 0.00 0.00 177.57 178.54 2h5m h VAL 61 N 0.38 1.18 -0.03 2.57 2.07 -0.41 0.22 116.25 122.23 2h5m h VAL 61 Ca 0.11 -0.50 0.01 0.00 0.82 0.00 0.00 66.70 67.14 2h5m h VAL 61 Cb 0.15 0.67 -0.01 0.00 -1.52 0.00 0.00 31.29 30.58 2h5m h VAL 61 CO -0.01 0.19 -0.01 -0.33 0.02 0.00 0.00 177.57 177.43 2h5m h GLU 62 N 0.60 -0.01 -0.84 1.57 5.08 -0.38 0.47 114.58 121.08 2h5m h GLU 62 Ca 0.16 0.00 -0.03 0.00 -1.00 0.00 0.00 59.36 58.49 2h5m h GLU 62 Cb 0.10 0.00 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 2h5m h GLU 62 CO -0.02 -0.00 0.42 1.25 -1.00 0.00 0.00 179.01 179.65 2h5m h HIS 63 N -0.01 1.19 -0.04 4.33 2.76 -0.73 -1.87 115.15 120.79 2h5m h HIS 63 Ca 0.02 -0.05 -0.00 0.00 -2.20 0.00 0.00 60.37 58.14 2h5m h HIS 63 Cb 0.03 -0.37 -0.00 0.00 1.55 0.00 0.00 27.41 28.62 2h5m h HIS 63 CO -0.11 0.85 0.02 0.00 -1.30 0.00 0.00 177.93 177.40 2h5m h ALA 64 N 1.22 0.05 -0.91 5.26 0.00 -0.18 -2.49 119.26 122.21 2h5m h ALA 64 Ca 0.29 -0.06 0.02 0.00 0.00 0.00 0.00 54.91 55.16 2h5m h ALA 64 Cb 0.09 -0.02 -0.05 0.00 0.00 0.00 0.00 17.79 17.82 2h5m h ALA 64 CO -0.04 -0.39 0.60 -0.09 0.00 0.00 0.00 179.25 179.33 2h5m h ARG 65 N -0.05 1.18 0.00 0.00 9.65 -0.70 0.39 114.38 124.85 2h5m h ARG 65 Ca 0.01 -0.07 -0.01 0.00 -1.10 0.00 0.00 59.98 58.81 2h5m h ARG 65 Cb 0.11 -0.27 -0.00 0.00 -1.39 0.00 0.00 29.97 28.42 2h5m h ARG 65 CO -0.00 0.78 -0.07 0.93 2.80 0.00 0.00 179.97 184.41 2h5m h GLU 66 N 1.22 0.00 -0.40 0.20 5.08 -1.16 -1.70 114.58 117.81 2h5m h GLU 66 Ca 0.34 0.00 0.00 0.00 -1.00 0.00 0.00 59.36 58.70 2h5m h GLU 66 Cb -0.10 0.00 0.00 0.00 0.50 0.00 0.00 28.75 29.15 2h5m h GLU 66 CO -0.09 0.07 0.00 0.09 -1.00 0.00 0.00 179.01 178.08 2h5m n ASN 67 N -4.13 3.09 -3.07 1.42 3.02 -0.51 -4.96 115.26 110.13 2h5m n ASN 67 Ca -0.03 -2.02 -0.22 0.00 -0.03 0.00 0.00 54.58 52.29 2h5m n ASN 67 Cb 0.15 -0.27 0.02 0.00 -0.61 0.00 0.00 39.78 39.07 2h5m n ASN 67 CO 0.00 0.00 0.00 -3.20 -2.62 0.00 0.00 177.26 171.44 2h5m n ASN 68 N 0.66 -5.26 -4.91 6.41 5.15 0.54 -4.97 115.26 112.87 2h5m n ASN 68 Ca 0.14 -0.28 -0.27 0.00 -0.60 0.00 0.00 54.58 53.57 2h5m n ASN 68 Cb 0.46 -4.29 0.01 0.00 -0.53 0.00 0.00 39.78 35.43 2h5m n ASN 68 CO 0.00 0.00 0.00 -0.76 1.40 0.00 0.00 177.26 177.90 2h5m s LEU 69 N -6.55 3.47 -0.08 1.20 1.43 0.11 -4.98 118.68 113.28 2h5m s LEU 69 Ca 0.31 0.80 0.01 0.00 -1.03 0.00 0.00 54.13 54.22 2h5m s LEU 69 Cb -0.15 -3.69 -0.03 0.00 0.03 0.00 0.00 46.19 42.35 2h5m s LEU 69 CO 0.38 -0.78 -0.11 -0.54 0.23 0.00 0.00 176.35 175.53 2h5m s LYS 70 N -4.83 2.82 -0.13 1.70 3.01 0.69 -4.56 119.74 118.45 2h5m s LYS 70 Ca 0.50 -0.63 -0.03 0.00 -1.01 0.00 0.00 55.97 54.81 2h5m s LYS 70 Cb -0.10 -2.54 -0.03 0.00 -1.01 0.00 0.00 37.83 34.15 2h5m s LYS 70 CO 0.44 0.54 -0.04 0.42 0.51 0.00 0.00 175.35 177.23 2h5m s ILE 71 N -0.50 3.89 0.14 2.17 1.01 0.67 -0.20 121.20 128.38 2h5m s ILE 71 Ca 0.07 -0.37 0.03 0.00 0.00 0.00 0.00 60.65 60.38 2h5m s ILE 71 Cb -0.12 -2.68 -0.04 0.00 0.01 0.00 0.00 42.46 39.63 2h5m s ILE 71 CO 0.02 0.52 -0.06 0.27 0.00 0.00 0.00 174.94 175.69 2h5m s ILE 72 N 0.06 0.90 -0.10 2.92 -4.36 -0.24 -3.19 121.20 117.18 2h5m s ILE 72 Ca -0.00 -2.00 -0.05 0.00 -0.26 0.00 0.00 60.65 58.34 2h5m s ILE 72 Cb -0.13 -1.87 0.04 0.00 1.25 0.00 0.00 42.46 41.75 2h5m s ILE 72 CO 0.03 -0.72 0.23 0.00 0.24 0.00 0.00 174.94 174.72 2h5m s ALA 73 N -3.50 -0.51 -0.12 2.27 0.00 -1.26 -0.58 121.76 118.05 2h5m s ALA 73 Ca 0.17 0.92 0.15 0.00 0.00 0.00 0.00 51.96 53.20 2h5m s ALA 73 Cb 0.04 -0.59 -0.24 0.00 0.00 0.00 0.00 23.12 22.34 2h5m s ALA 73 CO -0.00 -0.18 0.38 0.43 0.00 0.00 0.00 175.76 176.38 2h5m n SER 74 N 4.13 0.48 -4.72 0.00 7.64 -0.62 -4.55 113.62 115.99 2h5m n SER 74 Ca -0.25 0.22 -0.42 0.00 1.01 0.00 0.00 58.87 59.43 2h5m n SER 74 Cb 0.53 0.43 -0.03 0.00 -1.01 0.00 0.00 64.21 64.13 2h5m n SER 74 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 2h5m h SER 76 N 6.97 -0.52 0.03 0.00 4.64 -1.93 0.16 113.55 122.90 2h5m h SER 76 Ca -0.43 0.12 -0.00 0.00 -0.47 0.00 0.00 61.79 61.00 2h5m h SER 76 Cb 1.20 0.28 0.00 0.00 -0.31 0.00 0.00 62.40 63.57 2h5m h SER 76 CO 0.95 -0.19 -0.01 0.15 -0.87 0.00 0.00 176.83 176.85 2h5m h PHE 77 N -0.13 -0.04 -0.62 4.77 3.57 -1.94 -1.06 116.94 121.50 2h5m h PHE 77 Ca 0.15 -0.00 0.00 0.00 3.53 0.00 0.00 57.97 61.65 2h5m h PHE 77 Cb 0.35 0.01 -0.03 0.00 2.79 0.00 0.00 35.95 39.07 2h5m h PHE 77 CO -0.34 0.04 0.39 0.00 -2.23 0.00 0.00 178.31 176.18 2h5m h ALA 78 N 0.86 0.79 -0.53 2.41 0.00 -1.85 0.18 119.26 121.12 2h5m h ALA 78 Ca -0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 54.91 54.82 2h5m h ALA 78 Cb 0.10 -0.25 -0.02 0.00 0.00 0.00 0.00 17.79 17.61 2h5m h ALA 78 CO 0.01 0.24 0.21 -0.22 0.00 0.00 0.00 179.25 179.49 2h5m h LYS 79 N 0.84 0.78 -0.02 0.00 3.11 -0.56 -0.16 116.57 120.55 2h5m h LYS 79 Ca 0.22 -0.14 -0.07 0.00 -2.81 0.00 0.00 60.65 57.86 2h5m h LYS 79 Cb -0.06 -0.13 -0.01 0.00 -1.00 0.00 0.00 32.23 31.03 2h5m h LYS 79 CO -0.05 0.68 -0.30 1.25 -2.81 0.00 0.00 179.45 178.23 2h5m h HIS 80 N 0.71 0.04 -0.02 1.91 2.76 -0.77 -1.33 115.15 118.46 2h5m h HIS 80 Ca 0.18 -0.01 -0.01 0.00 -2.20 0.00 0.00 60.37 58.33 2h5m h HIS 80 Cb 0.19 -0.01 -0.00 0.00 1.55 0.00 0.00 27.41 29.14 2h5m h HIS 80 CO 0.00 0.33 -0.03 0.52 -1.30 0.00 0.00 177.93 177.46 2h5m h MET 81 N 0.03 0.05 0.00 5.26 2.86 0.06 -1.18 114.93 122.02 2h5m h MET 81 Ca 0.00 -0.03 -0.04 0.00 -2.06 0.00 0.00 59.70 57.58 2h5m h MET 81 Cb 0.54 0.00 -0.01 0.00 0.06 0.00 0.00 31.60 32.20 2h5m h MET 81 CO 0.04 0.57 -0.19 -0.07 1.06 0.00 0.00 176.91 178.32 2h5m h LEU 82 N -0.47 0.00 0.00 1.22 3.38 -0.92 0.11 115.31 118.63 2h5m h LEU 82 Ca 0.00 0.00 -0.08 0.00 0.09 0.00 0.00 57.88 57.89 2h5m h LEU 82 Cb 0.57 0.00 -0.01 0.00 0.09 0.00 0.00 40.66 41.30 2h5m h LEU 82 CO 0.01 0.19 -0.71 -0.08 0.09 0.00 0.00 178.44 177.93 2h5m h GLU 83 N 0.00 0.00 0.11 1.13 4.81 -1.21 -3.35 114.58 116.08 2h5m h GLU 83 Ca -0.00 0.00 -0.27 0.00 -0.13 0.00 0.00 59.36 58.95 2h5m h GLU 83 Cb 0.55 0.00 -0.00 0.00 0.63 0.00 0.00 28.75 29.92 2h5m h GLU 83 CO 0.02 0.25 -1.40 -0.22 -0.73 0.00 0.00 179.01 176.93 2h5m h LYS 84 N 0.00 0.24 -5.88 1.92 1.63 -0.53 -3.42 116.57 110.52 2h5m h LYS 84 Ca -0.04 -0.41 -0.60 0.00 -0.85 0.00 0.00 60.65 58.74 2h5m h LYS 84 Cb 1.28 0.15 -0.11 0.00 -0.60 0.00 0.00 32.23 32.95 2h5m h LYS 84 CO 0.03 1.20 1.08 -2.00 -3.45 0.00 0.00 179.45 176.31 2h5m s GLU 85 N -2.48 3.38 0.43 1.90 2.56 0.31 -4.83 118.70 119.98 2h5m s GLU 85 Ca -0.20 -0.91 0.30 0.00 0.00 0.00 0.00 54.97 54.16 2h5m s GLU 85 Cb 0.04 -4.72 1.47 0.00 2.00 0.00 0.00 34.13 32.92 2h5m s GLU 85 CO 0.77 -2.05 1.90 -0.44 -0.56 0.00 0.00 175.26 174.88 2h5m h ASP 86 N 9.67 0.00 0.39 -1.70 3.32 -1.82 -1.54 116.42 124.73 2h5m h ASP 86 Ca -0.04 0.00 0.00 0.00 0.02 0.00 0.00 57.03 57.01 2h5m h ASP 86 Cb 1.04 0.00 0.00 0.00 0.22 0.00 0.00 39.33 40.59 2h5m h ASP 86 CO 1.29 0.00 0.00 -1.20 -1.72 0.00 0.00 179.24 177.61 2h5m n SER 87 N -2.58 0.00 -0.57 6.45 7.64 -1.26 -1.94 113.62 121.35 2h5m n SER 87 Ca -0.01 0.26 0.06 0.00 1.01 0.00 0.00 58.87 60.19 2h5m n SER 87 Cb 0.13 -0.38 0.17 0.00 -1.01 0.00 0.00 64.21 63.12 2h5m n SER 87 CO 0.00 0.00 0.00 -1.22 -3.01 0.00 0.00 175.04 170.81 2h5m n TYR 88 N -1.38 0.52 0.32 1.43 4.01 -0.58 -4.62 117.16 116.86 2h5m n TYR 88 Ca 0.06 -0.69 0.16 0.00 -0.16 0.00 0.00 57.90 57.26 2h5m n TYR 88 Cb 0.15 -0.15 0.68 0.00 -0.31 0.00 0.00 39.34 39.71 2h5m n TYR 88 CO 0.00 0.00 0.00 0.37 -0.46 0.00 0.00 176.86 176.77 2h5m h GLN 89 N 1.43 0.00 0.00 -0.72 4.15 -1.53 0.18 115.11 118.62 2h5m h GLN 89 Ca 0.00 0.00 -0.12 0.00 0.77 0.00 0.00 58.65 59.30 2h5m h GLN 89 Cb 0.99 0.00 -0.02 0.00 0.21 0.00 0.00 27.48 28.66 2h5m h GLN 89 CO 0.08 0.00 -0.60 0.38 -1.93 0.00 0.00 178.83 176.76 2h5m h ASP 90 N 0.00 0.00 0.00 -0.69 2.03 -1.82 -3.35 116.42 112.59 2h5m h ASP 90 Ca 0.00 0.00 -0.31 0.00 -0.73 0.00 0.00 57.03 55.99 2h5m h ASP 90 Cb 0.37 0.00 -0.06 0.00 -0.83 0.00 0.00 39.33 38.81 2h5m h ASP 90 CO 0.00 0.58 -2.18 1.33 -1.03 0.00 0.00 179.24 177.94 2h5m n VAL 91 N -3.24 1.18 -3.10 4.15 0.24 -0.91 -4.95 118.33 111.71 2h5m n VAL 91 Ca 0.01 -0.65 -0.39 0.00 -2.04 0.00 0.00 64.34 61.28 2h5m n VAL 91 Cb 0.77 -0.76 -0.06 0.00 -1.47 0.00 0.00 33.84 32.32 2h5m n VAL 91 CO 0.00 0.00 0.00 -0.47 -2.14 0.00 0.00 176.83 174.22 2h5m s TYR 92 N -2.42 3.79 0.00 6.34 5.04 0.59 -0.24 117.35 130.45 2h5m s TYR 92 Ca -0.14 1.41 -0.04 0.00 -2.44 0.00 0.00 57.07 55.86 2h5m s TYR 92 Cb 0.06 -2.68 -0.18 0.00 0.35 0.00 0.00 41.96 39.51 2h5m s TYR 92 CO 0.64 0.43 3.07 1.28 -1.34 0.00 0.00 175.55 179.63 2h5m n LEU 93 N 2.18 5.26 0.16 6.97 4.77 -1.19 -4.29 117.00 130.86 2h5m n LEU 93 Ca -0.06 -2.91 0.04 0.00 -0.03 0.00 0.00 56.01 53.05 2h5m n LEU 93 Cb 0.50 -1.32 0.16 0.00 -2.33 0.00 0.00 43.42 40.43 2h5m n LEU 93 CO 0.45 1.46 0.55 1.23 -1.33 0.00 0.00 177.39 179.75 2h5m h GLY 94 N 4.32 0.00 -6.64 -0.72 0.00 -1.91 -3.36 103.07 94.77 2h5m h GLY 94 Ca 0.12 0.00 -0.73 0.00 0.00 0.00 0.00 47.33 46.73 2h5m h GLY 94 CO 0.15 0.00 2.38 1.47 0.00 0.00 0.00 176.54 180.54 2h5m n LEU 95 N -3.35 6.32 -0.07 3.11 -0.00 -1.26 -4.67 117.00 117.08 2h5m n LEU 95 Ca 0.01 -4.34 -0.09 0.00 -0.00 0.00 0.00 56.01 51.59 2h5m n LEU 95 Cb 0.64 -1.60 -0.08 0.00 -0.00 0.00 0.00 43.42 42.39 2h5m n LEU 95 CO 0.39 1.03 0.10 1.05 -0.00 0.00 0.00 177.39 179.96 2h5m h GLU 96 N 6.26 0.00 0.00 1.47 -0.00 -1.97 -3.49 114.58 116.86 2h5m h GLU 96 Ca 0.46 0.00 0.00 0.00 -0.00 0.00 0.00 59.36 59.82 2h5m h GLU 96 Cb 0.70 0.00 0.00 0.00 -0.00 0.00 0.00 28.75 29.45 2h5m h GLU 96 CO 1.65 0.58 0.00 -2.39 -0.00 0.00 0.00 179.01 178.85 2h5m n HIS 97 N -4.65 0.00 -0.00 2.06 1.44 -1.26 -5.01 115.22 107.80 2h5m n HIS 97 Ca -0.09 0.00 -0.21 0.00 -2.01 0.00 0.00 57.72 55.41 2h5m n HIS 97 Cb 0.32 0.00 -0.14 0.00 0.12 0.00 0.00 29.99 30.29 2h5m n HIS 97 CO 0.00 0.00 0.00 -2.39 -2.81 0.00 0.00 176.34 171.14 2h5m n HIS 98 N -0.27 1.20 -1.35 -1.40 1.44 -1.26 -5.09 115.22 108.49 2h5m n HIS 98 Ca 0.00 0.25 0.18 0.00 -2.01 0.00 0.00 57.72 56.14 2h5m n HIS 98 Cb 0.00 -1.16 -0.06 0.00 0.12 0.00 0.00 29.99 28.89 2h5m n HIS 98 CO 0.00 0.00 0.00 0.72 -2.81 0.00 0.00 176.34 174.25 2h5m n HIS 99 N -3.47 -3.48 0.00 -1.40 8.25 -1.26 -4.76 115.22 109.09 2h5m n HIS 99 Ca -0.33 1.80 0.00 0.00 -0.26 0.00 0.00 57.72 58.94 2h5m n HIS 99 Cb 1.04 -3.16 0.00 0.00 1.12 0.00 0.00 29.99 28.99 2h5m n HIS 99 CO 0.00 0.00 0.00 1.58 0.64 0.00 0.00 176.34 178.56 2h5m n HIS 100 N -4.15 0.00 0.00 4.41 -0.00 -1.26 -3.62 115.22 110.59 2h5m n HIS 100 Ca -0.02 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.70 2h5m n HIS 100 Cb 0.63 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.62 2h5m n HIS 100 CO 0.00 0.00 0.00 1.58 -0.00 0.00 0.00 176.34 177.92 2h5m n HIS 101 N 0.00 0.00 -0.89 1.57 -0.00 -1.26 -5.18 115.22 109.46 2h5m n HIS 101 Ca 0.00 0.00 0.00 0.00 0.46 0.00 0.00 57.72 58.18 2h5m n HIS 101 Cb 0.00 0.00 0.00 0.00 -0.12 0.00 0.00 29.99 29.87 2h5m n HIS 101 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38