#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 -3.52 3.17 3.41 -1.26 -5.01 113.62 110.41 2h5m n SER 2 Ca 0.00 0.00 -0.17 0.00 -0.26 0.00 0.00 58.87 58.44 2h5m n SER 2 Cb 0.00 0.10 -0.06 0.00 -0.26 0.00 0.00 64.21 63.99 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 -3.42 -0.63 -1.48 4.04 3.84 -1.26 -5.05 114.94 110.98 2h5m s ASN 3 Ca 0.00 0.68 -0.08 0.00 0.21 0.00 0.00 52.86 53.67 2h5m s ASN 3 Cb 0.00 0.52 0.01 0.00 -0.55 0.00 0.00 41.25 41.23 2h5m s ASN 3 CO 0.00 -0.59 2.69 0.18 -2.79 0.00 0.00 177.10 176.59 2h5m n LEU 4 N 0.87 8.44 -4.86 3.21 4.32 -1.26 -4.64 117.00 123.08 2h5m n LEU 4 Ca -0.18 -4.62 -0.36 0.00 -0.02 0.00 0.00 56.01 50.83 2h5m n LEU 4 Cb 0.57 -1.46 -0.06 0.00 -1.62 0.00 0.00 43.42 40.85 2h5m n LEU 4 CO 0.23 2.07 0.08 -1.61 -1.22 0.00 0.00 177.39 176.94 2h5m s GLU 5 N 0.56 3.81 -0.61 3.23 0.41 -1.26 -5.02 118.70 119.82 2h5m s GLU 5 Ca 0.62 0.25 -0.27 0.00 -0.41 0.00 0.00 54.97 55.16 2h5m s GLU 5 Cb 0.18 -3.09 0.01 0.00 -1.78 0.00 0.00 34.13 29.45 2h5m s GLU 5 CO -0.08 0.62 1.47 0.42 -0.49 0.00 0.00 175.26 177.21 2h5m s ILE 6 N -1.26 3.69 0.03 -1.63 1.01 -1.26 -4.56 121.20 117.22 2h5m s ILE 6 Ca 0.28 0.53 -0.23 0.00 0.00 0.00 0.00 60.65 61.23 2h5m s ILE 6 Cb -0.15 -4.44 -0.06 0.00 0.01 0.00 0.00 42.46 37.82 2h5m s ILE 6 CO 0.16 -1.26 0.68 -0.54 0.00 0.00 0.00 174.94 173.97 2h5m s LYS 7 N 5.83 4.40 -0.12 2.79 -0.14 0.18 -4.93 119.74 127.75 2h5m s LYS 7 Ca 0.52 0.90 -0.06 0.00 -1.36 0.00 0.00 55.97 55.96 2h5m s LYS 7 Cb -0.11 -3.34 -0.04 0.00 -1.68 0.00 0.00 37.83 32.66 2h5m s LYS 7 CO 0.22 0.36 0.10 1.14 -0.76 0.00 0.00 175.35 176.41 2h5m s GLN 8 N -0.24 3.43 0.00 1.68 -2.07 -1.26 -0.76 119.66 120.44 2h5m s GLN 8 Ca 0.34 -0.22 0.00 0.00 -1.82 0.00 0.00 55.36 53.66 2h5m s GLN 8 Cb -0.20 -3.11 0.00 0.00 -1.09 0.00 0.00 33.01 28.61 2h5m s GLN 8 CO 0.20 0.68 0.00 0.41 -1.32 0.00 0.00 175.29 175.27 2h5m n GLY 9 N 2.26 6.58 3.56 2.60 0.00 0.24 -4.98 105.19 115.46 2h5m n GLY 9 Ca -0.19 -1.76 -0.16 0.00 0.00 0.00 0.00 46.02 43.90 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 0.90 1.77 -1.44 1.61 -6.30 -1.26 -2.87 118.70 111.10 2h5m s GLU 10 Ca 0.00 0.28 -0.07 0.00 -2.50 0.00 0.00 54.97 52.68 2h5m s GLU 10 Cb 0.00 -4.85 0.05 0.00 0.00 0.00 0.00 34.13 29.33 2h5m s GLU 10 CO 0.00 -4.29 0.80 0.09 0.02 0.00 0.00 175.26 171.88 2h5m n ASN 11 N 17.79 -2.84 -3.82 -1.70 3.02 -1.26 -4.89 115.26 121.56 2h5m n ASN 11 Ca 0.45 -0.83 -0.09 0.00 -0.03 0.00 0.00 54.58 54.08 2h5m n ASN 11 Cb 0.44 -3.80 -0.04 0.00 -0.61 0.00 0.00 39.78 35.77 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 -6.39 1.46 -0.03 3.52 -2.85 -1.14 -2.55 119.74 111.77 2h5m s LYS 12 Ca 0.34 -0.98 0.04 0.00 -1.00 0.00 0.00 55.97 54.37 2h5m s LYS 12 Cb -0.17 0.52 -0.00 0.00 -2.06 0.00 0.00 37.83 36.11 2h5m s LYS 12 CO 0.83 -0.62 -0.14 -0.06 0.10 0.00 0.00 175.35 175.47 2h5m s PHE 13 N -3.91 1.37 0.05 1.78 0.08 -0.12 -0.59 117.98 116.63 2h5m s PHE 13 Ca 0.13 -0.36 -0.15 0.00 0.12 0.00 0.00 56.93 56.66 2h5m s PHE 13 Cb -0.01 -0.93 0.02 0.00 -0.57 0.00 0.00 43.02 41.53 2h5m s PHE 13 CO 0.01 -0.13 0.33 1.52 -0.10 0.00 0.00 175.22 176.86 2h5m s TYR 14 N 0.07 -0.15 -0.03 0.36 1.13 0.06 -0.53 117.35 118.27 2h5m s TYR 14 Ca -0.03 0.02 0.01 0.00 -1.41 0.00 0.00 57.07 55.66 2h5m s TYR 14 Cb -0.10 0.13 0.02 0.00 -1.10 0.00 0.00 41.96 40.92 2h5m s TYR 14 CO 0.01 -0.53 -0.01 0.42 -2.51 0.00 0.00 175.55 172.92 2h5m s ILE 15 N -2.64 0.26 -1.83 -3.49 1.01 0.25 -0.65 121.20 114.11 2h5m s ILE 15 Ca -0.04 0.01 0.00 0.00 0.00 0.00 0.00 60.65 60.62 2h5m s ILE 15 Cb -0.01 -0.32 0.00 0.00 0.01 0.00 0.00 42.46 42.15 2h5m s ILE 15 CO -0.04 0.15 0.00 0.61 0.00 0.00 0.00 174.94 175.66 2h5m n GLY 16 N 3.94 -0.58 0.13 6.18 0.00 -1.26 -0.05 105.19 113.55 2h5m n GLY 16 Ca -0.25 -0.79 -0.20 0.00 0.00 0.00 0.00 46.02 44.78 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 0.47 -5.27 1.61 1.82 -1.81 -3.44 116.42 109.81 2h5m h ASP 17 Ca 0.00 -0.80 -0.08 0.00 -0.39 0.00 0.00 57.03 55.76 2h5m h ASP 17 Cb 0.00 -0.15 -0.11 0.00 0.68 0.00 0.00 39.33 39.75 2h5m h ASP 17 CO 0.00 1.69 -0.20 -0.62 -1.61 0.00 0.00 179.24 178.50 2h5m s ASP 18 N -7.07 -0.05 0.24 2.28 2.15 -1.22 -4.94 116.67 108.06 2h5m s ASP 18 Ca -0.16 -0.92 -0.05 0.00 0.43 0.00 0.00 52.55 51.85 2h5m s ASP 18 Cb 0.06 0.53 0.39 0.00 -0.30 0.00 0.00 42.92 43.61 2h5m s ASP 18 CO 0.82 -1.05 1.80 -0.08 -0.17 0.00 0.00 175.17 176.50 2h5m h GLU 19 N 2.35 0.72 0.14 4.34 4.57 -1.99 -1.27 114.58 123.43 2h5m h GLU 19 Ca -0.28 -0.04 -0.30 0.00 -1.18 0.00 0.00 59.36 57.56 2h5m h GLU 19 Cb 1.25 -0.16 0.02 0.00 -0.16 0.00 0.00 28.75 29.70 2h5m h GLU 19 CO 0.40 0.48 -1.26 -0.97 -1.18 0.00 0.00 179.01 176.47 2h5m h ASN 20 N 0.74 0.76 -1.03 1.04 -1.24 -2.02 -3.29 115.58 110.53 2h5m h ASN 20 Ca 0.39 -0.73 -0.54 0.00 0.71 0.00 0.00 56.30 56.13 2h5m h ASN 20 Cb 0.38 -0.24 -0.21 0.00 0.73 0.00 0.00 38.32 38.98 2h5m h ASN 20 CO -0.26 1.55 0.64 0.59 -1.29 0.00 0.00 177.43 178.66 2h5m n ASN 21 N -3.73 6.98 -4.74 1.15 4.13 -0.85 -4.95 115.26 113.25 2h5m n ASN 21 Ca -0.13 -3.43 -0.41 0.00 1.68 0.00 0.00 54.58 52.30 2h5m n ASN 21 Cb 1.00 -1.09 -0.04 0.00 -1.54 0.00 0.00 39.78 38.11 2h5m n ASN 21 CO 0.00 0.00 0.00 0.00 0.28 0.00 0.00 177.26 177.54 2h5m s ALA 22 N -2.71 3.38 -0.01 5.41 0.00 -0.54 -2.22 121.76 125.07 2h5m s ALA 22 Ca 0.51 0.84 -0.09 0.00 0.00 0.00 0.00 51.96 53.22 2h5m s ALA 22 Cb 0.38 -3.35 -0.31 0.00 0.00 0.00 0.00 23.12 19.85 2h5m s ALA 22 CO -0.14 -0.21 0.81 -0.07 0.00 0.00 0.00 175.76 176.15 2h5m h LEU 23 N 4.83 0.59 -7.39 0.00 3.38 -0.78 -3.45 115.31 112.50 2h5m h LEU 23 Ca -0.45 -0.79 -0.26 0.00 0.09 0.00 0.00 57.88 56.47 2h5m h LEU 23 Cb 1.21 -0.19 -0.33 0.00 0.09 0.00 0.00 40.66 41.44 2h5m h LEU 23 CO 0.71 1.66 -0.61 0.00 0.09 0.00 0.00 178.44 180.29 2h5m s ALA 24 N -2.60 -0.23 -0.04 1.53 0.00 -0.59 0.02 121.76 119.86 2h5m s ALA 24 Ca -0.12 0.64 0.01 0.00 0.00 0.00 0.00 51.96 52.49 2h5m s ALA 24 Cb 0.06 -0.54 0.02 0.00 0.00 0.00 0.00 23.12 22.66 2h5m s ALA 24 CO 0.87 -0.26 -0.04 -2.00 0.00 0.00 0.00 175.76 174.34 2h5m s GLU 25 N 1.46 0.67 -0.07 0.00 2.12 0.30 -0.58 118.70 122.60 2h5m s GLU 25 Ca -0.06 -0.07 0.02 0.00 0.36 0.00 0.00 54.97 55.22 2h5m s GLU 25 Cb -0.12 -0.72 0.02 0.00 0.26 0.00 0.00 34.13 33.57 2h5m s GLU 25 CO -0.06 -0.07 -0.11 -1.50 -0.54 0.00 0.00 175.26 172.98 2h5m s ILE 26 N 0.84 1.07 0.09 -3.70 2.07 0.31 -1.06 121.20 120.82 2h5m s ILE 26 Ca -0.11 -0.42 0.09 0.00 -1.41 0.00 0.00 60.65 58.80 2h5m s ILE 26 Cb -0.13 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.42 2h5m s ILE 26 CO -0.00 0.35 -0.19 0.42 -1.91 0.00 0.00 174.94 173.60 2h5m s THR 27 N 0.83 2.74 0.12 4.00 -4.23 -0.61 -0.94 115.64 117.55 2h5m s THR 27 Ca -0.12 -1.42 -0.01 0.00 -1.18 0.00 0.00 61.69 58.97 2h5m s THR 27 Cb -0.15 -2.21 -0.04 0.00 1.34 0.00 0.00 72.50 71.44 2h5m s THR 27 CO 0.02 0.19 0.05 -0.72 -0.54 0.00 0.00 174.62 173.62 2h5m s TYR 28 N -1.05 0.78 -0.03 3.99 -0.85 -1.06 -3.79 117.35 115.36 2h5m s TYR 28 Ca 0.16 -1.18 -0.17 0.00 -0.52 0.00 0.00 57.07 55.35 2h5m s TYR 28 Cb -0.10 -0.45 0.03 0.00 0.38 0.00 0.00 41.96 41.82 2h5m s TYR 28 CO 0.08 -0.51 0.37 0.50 -1.52 0.00 0.00 175.55 174.47 2h5m s ARG 29 N -4.02 0.72 -0.59 -3.49 6.06 -0.59 -4.69 118.95 112.35 2h5m s ARG 29 Ca 0.21 -0.09 -0.25 0.00 -2.50 0.00 0.00 55.73 53.10 2h5m s ARG 29 Cb 0.07 0.32 0.04 0.00 0.06 0.00 0.00 34.95 35.45 2h5m s ARG 29 CO -0.00 -0.20 1.03 -0.06 -2.50 0.00 0.00 175.30 173.57 2h5m s PHE 30 N -1.24 2.69 0.04 5.12 0.40 -1.26 -0.49 117.98 123.24 2h5m s PHE 30 Ca -0.13 -0.00 -0.16 0.00 -0.60 0.00 0.00 56.93 56.04 2h5m s PHE 30 Cb -0.04 -4.25 -0.26 0.00 0.51 0.00 0.00 43.02 38.97 2h5m s PHE 30 CO 0.05 -1.51 1.12 -0.39 0.70 0.00 0.00 175.22 175.18 2h5m h VAL 31 N 6.04 1.32 0.00 -0.44 -1.51 -1.86 -3.46 116.25 116.34 2h5m h VAL 31 Ca -0.26 -2.32 0.00 0.00 -1.23 0.00 0.00 66.70 62.89 2h5m h VAL 31 Cb 1.07 2.61 0.00 0.00 -2.13 0.00 0.00 31.29 32.83 2h5m h VAL 31 CO 1.14 0.70 0.00 -0.67 -1.23 0.00 0.00 177.57 177.51 2h5m n ASP 32 N -3.92 0.00 0.07 4.19 2.03 -1.26 -5.08 116.55 112.58 2h5m n ASP 32 Ca -0.12 0.00 0.00 0.00 0.52 0.00 0.00 54.79 55.19 2h5m n ASP 32 Cb 0.88 0.00 0.00 0.00 -0.72 0.00 0.00 41.12 41.28 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 -0.43 0.27 -0.01 1.67 3.02 -1.26 -4.91 115.26 113.60 2h5m n ASN 33 Ca 0.00 0.22 0.01 0.00 -0.03 0.00 0.00 54.58 54.77 2h5m n ASN 33 Cb 0.00 0.04 0.01 0.00 -0.61 0.00 0.00 39.78 39.22 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 -3.22 1.77 -4.63 6.41 3.02 -1.26 -5.00 115.26 112.34 2h5m n ASN 34 Ca 0.00 -1.96 -0.36 0.00 -0.03 0.00 0.00 54.58 52.22 2h5m n ASN 34 Cb 0.08 -0.03 -0.10 0.00 -0.61 0.00 0.00 39.78 39.12 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 -1.01 4.01 -0.22 3.52 8.01 -1.26 -0.18 118.70 131.58 2h5m s GLU 35 Ca 0.02 -0.30 -0.06 0.00 0.01 0.00 0.00 54.97 54.65 2h5m s GLU 35 Cb 0.02 -3.50 -0.02 0.00 -4.31 0.00 0.00 34.13 26.31 2h5m s GLU 35 CO 0.00 0.04 0.02 0.96 0.01 0.00 0.00 175.26 176.29 2h5m s ILE 36 N 1.11 3.98 -0.21 -1.63 -4.36 0.22 -2.35 121.20 117.96 2h5m s ILE 36 Ca 0.07 -0.29 -0.11 0.00 -0.26 0.00 0.00 60.65 60.06 2h5m s ILE 36 Cb -0.14 -2.83 -0.05 0.00 1.25 0.00 0.00 42.46 40.69 2h5m s ILE 36 CO 0.05 0.39 0.16 0.21 0.24 0.00 0.00 174.94 175.99 2h5m s ASN 37 N 1.32 6.21 -0.38 4.36 2.47 0.35 -1.84 114.94 127.43 2h5m s ASN 37 Ca 0.04 0.22 -0.10 0.00 0.42 0.00 0.00 52.86 53.45 2h5m s ASN 37 Cb -0.15 -2.10 0.04 0.00 -1.45 0.00 0.00 41.25 37.59 2h5m s ASN 37 CO 0.01 0.14 0.20 -0.63 -3.72 0.00 0.00 177.10 173.10 2h5m s ILE 38 N 0.58 4.35 -0.10 -5.21 1.01 0.31 -1.54 121.20 120.59 2h5m s ILE 38 Ca 0.09 -1.05 0.04 0.00 0.00 0.00 0.00 60.65 59.73 2h5m s ILE 38 Cb -0.12 -3.49 -0.08 0.00 0.01 0.00 0.00 42.46 38.78 2h5m s ILE 38 CO 0.00 -0.29 -0.04 -0.67 0.00 0.00 0.00 174.94 173.94 2h5m n ASP 39 N 4.95 3.06 -4.52 3.58 2.03 -1.25 -0.46 116.55 123.94 2h5m n ASP 39 Ca -0.12 -0.03 -0.35 0.00 0.52 0.00 0.00 54.79 54.81 2h5m n ASP 39 Cb 0.45 0.20 -0.12 0.00 -0.72 0.00 0.00 41.12 40.93 2h5m n ASP 39 CO 0.00 0.00 0.00 -2.28 -1.92 0.00 0.00 177.20 173.00 2h5m s HIS 40 N -2.21 3.11 -0.23 -0.67 2.46 -1.26 -3.81 115.29 112.68 2h5m s HIS 40 Ca -0.10 -0.23 -0.03 0.00 0.47 0.00 0.00 55.06 55.16 2h5m s HIS 40 Cb 0.03 -2.07 0.12 0.00 -0.13 0.00 0.00 32.58 30.53 2h5m s HIS 40 CO 0.29 -0.07 0.34 0.99 -2.47 0.00 0.00 174.74 173.81 2h5m s THR 41 N 0.72 -0.54 -0.04 0.89 2.01 -1.26 -1.57 115.64 115.85 2h5m s THR 41 Ca 0.01 -0.08 0.03 0.00 0.31 0.00 0.00 61.69 61.96 2h5m s THR 41 Cb -0.14 -0.78 0.01 0.00 0.01 0.00 0.00 72.50 71.60 2h5m s THR 41 CO 0.02 -0.14 -0.11 -0.83 -0.69 0.00 0.00 174.62 172.87 2h5m s GLY 42 N 2.49 0.66 0.05 4.40 0.00 -0.23 -4.98 107.32 109.72 2h5m s GLY 42 Ca 0.11 -0.39 0.06 0.00 0.00 0.00 0.00 44.72 44.50 2h5m s GLY 42 CO -0.15 -0.03 -0.16 0.14 0.00 0.00 0.00 173.10 172.90 2h5m s VAL 43 N 0.36 1.31 -0.11 1.40 1.01 -1.26 -0.54 120.40 122.57 2h5m s VAL 43 Ca -0.07 -1.17 -0.29 0.00 0.00 0.00 0.00 61.98 60.45 2h5m s VAL 43 Cb -0.12 -1.19 -0.03 0.00 0.00 0.00 0.00 36.38 35.05 2h5m s VAL 43 CO 0.02 0.00 1.41 -0.44 0.00 0.00 0.00 175.10 176.08 2h5m s SER 44 N -1.35 6.85 0.20 3.32 0.01 0.10 -4.89 113.70 117.94 2h5m s SER 44 Ca 0.03 1.92 -0.04 0.00 1.31 0.00 0.00 55.95 59.16 2h5m s SER 44 Cb -0.09 -2.54 0.13 0.00 0.21 0.00 0.00 66.02 63.73 2h5m s SER 44 CO 0.02 -0.81 1.55 -0.78 0.41 0.00 0.00 173.24 173.63 2h5m h ASP 45 N 8.59 0.72 -0.57 2.44 3.58 -1.99 -3.27 116.42 125.91 2h5m h ASP 45 Ca -0.32 -0.33 -0.71 0.00 0.42 0.00 0.00 57.03 56.09 2h5m h ASP 45 Cb 1.14 -0.20 -0.05 0.00 1.72 0.00 0.00 39.33 41.94 2h5m h ASP 45 CO 0.95 1.04 3.12 -0.62 -2.88 0.00 0.00 179.24 180.86 2h5m n GLU 46 N -4.03 4.08 0.01 0.28 1.02 -1.26 -4.21 120.64 116.54 2h5m n GLU 46 Ca -0.02 -2.83 0.00 0.00 -0.02 0.00 0.00 57.16 54.29 2h5m n GLU 46 Cb 0.54 -2.74 0.00 0.00 -0.02 0.00 0.00 31.44 29.21 2h5m n GLU 46 CO 0.00 0.00 0.00 -0.11 1.18 0.00 0.00 177.13 178.20 2h5m n LEU 47 N 2.83 0.10 0.00 -4.62 7.94 -1.23 -5.09 117.00 116.93 2h5m n LEU 47 Ca 0.69 0.05 0.00 0.00 -1.11 0.00 0.00 56.01 55.64 2h5m n LEU 47 Cb 0.25 -0.01 0.00 0.00 0.53 0.00 0.00 43.42 44.19 2h5m n LEU 47 CO 0.78 -0.55 0.00 0.61 -1.11 0.00 0.00 177.39 177.13 2h5m n GLY 48 N 2.71 3.08 3.30 -3.96 0.00 -1.26 -4.99 105.19 104.06 2h5m n GLY 48 Ca 0.00 -0.69 -0.44 0.00 0.00 0.00 0.00 46.02 44.89 2h5m n GLY 48 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2h5m n GLY 49 N 0.00 3.74 0.00 -0.02 0.00 -1.26 -4.76 105.19 102.89 2h5m n GLY 49 Ca 0.00 -2.01 0.09 0.00 0.00 0.00 0.00 46.02 44.10 2h5m n GLY 49 CO 0.00 0.00 0.00 -1.06 0.00 0.00 0.00 173.32 172.26 2h5m n GLN 50 N 5.24 0.76 0.00 1.61 1.13 -1.26 -3.27 117.38 121.60 2h5m n GLN 50 Ca 0.38 0.00 0.07 0.00 -1.94 0.00 0.00 57.00 55.51 2h5m n GLN 50 Cb 0.41 -1.39 0.30 0.00 0.11 0.00 0.00 30.24 29.68 2h5m n GLN 50 CO 0.00 0.00 0.00 0.41 -1.44 0.00 0.00 177.06 176.03 2h5m n GLY 51 N 0.47 -0.99 0.32 1.08 0.00 -1.26 -2.88 105.19 101.93 2h5m n GLY 51 Ca 0.14 -0.04 0.06 0.00 0.00 0.00 0.00 46.02 46.18 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 1.04 -0.23 1.61 2.07 -1.98 -1.43 116.25 117.33 2h5m h VAL 52 Ca 0.00 -0.18 -0.01 0.00 0.82 0.00 0.00 66.70 67.34 2h5m h VAL 52 Cb 0.24 0.48 -0.01 0.00 -1.52 0.00 0.00 31.29 30.49 2h5m h VAL 52 CO 0.00 0.09 0.10 1.23 0.02 0.00 0.00 177.57 179.02 2h5m h GLY 53 N 0.51 0.34 0.97 2.17 0.00 -1.85 -1.43 103.07 103.79 2h5m h GLY 53 Ca 0.19 -0.14 -0.07 0.00 0.00 0.00 0.00 47.33 47.30 2h5m h GLY 53 CO -0.05 0.14 -0.02 0.50 0.00 0.00 0.00 176.54 177.11 2h5m h LYS 54 N 0.32 0.77 -0.54 4.80 1.79 -1.48 -1.96 116.57 120.26 2h5m h LYS 54 Ca 0.08 -0.26 -0.10 0.00 -2.18 0.00 0.00 60.65 58.20 2h5m h LYS 54 Cb 0.05 -0.06 -0.02 0.00 -1.58 0.00 0.00 32.23 30.62 2h5m h LYS 54 CO -0.01 0.85 -0.05 0.87 -1.08 0.00 0.00 179.45 180.03 2h5m h LYS 55 N 0.60 1.00 0.05 3.15 1.57 -1.37 -0.22 116.57 121.34 2h5m h LYS 55 Ca 0.12 -0.34 -0.00 0.00 -1.87 0.00 0.00 60.65 58.55 2h5m h LYS 55 Cb 0.52 -0.08 0.00 0.00 0.08 0.00 0.00 32.23 32.76 2h5m h LYS 55 CO 0.03 1.02 -0.02 -0.07 -0.57 0.00 0.00 179.45 179.84 2h5m h LEU 56 N 0.87 -0.05 -0.64 2.94 3.38 -1.17 -0.05 115.31 120.59 2h5m h LEU 56 Ca 0.15 -0.03 -0.05 0.00 0.09 0.00 0.00 57.88 58.04 2h5m h LEU 56 Cb 0.61 0.01 -0.03 0.00 0.09 0.00 0.00 40.66 41.34 2h5m h LEU 56 CO 0.04 -0.00 0.22 0.25 0.09 0.00 0.00 178.44 179.04 2h5m h LEU 57 N -0.09 0.91 -0.59 1.67 5.85 -1.30 -2.64 115.31 119.13 2h5m h LEU 57 Ca -0.01 -0.19 0.02 0.00 0.84 0.00 0.00 57.88 58.54 2h5m h LEU 57 Cb 0.08 -0.24 -0.04 0.00 0.37 0.00 0.00 40.66 40.83 2h5m h LEU 57 CO 0.01 0.86 0.36 0.50 -0.34 0.00 0.00 178.44 179.84 2h5m h LYS 58 N 0.91 0.70 -0.69 1.25 3.64 -0.77 -0.21 116.57 121.40 2h5m h LYS 58 Ca 0.21 -0.04 -0.00 0.00 -1.27 0.00 0.00 60.65 59.55 2h5m h LYS 58 Cb 0.26 -0.16 -0.03 0.00 -0.41 0.00 0.00 32.23 31.89 2h5m h LYS 58 CO -0.01 0.46 0.43 0.00 -2.27 0.00 0.00 179.45 178.06 2h5m h ALA 59 N 1.25 1.45 -0.09 5.00 0.00 -0.77 0.27 119.26 126.37 2h5m h ALA 59 Ca 0.23 -0.07 -0.04 0.00 0.00 0.00 0.00 54.91 55.03 2h5m h ALA 59 Cb -0.00 -0.28 -0.00 0.00 0.00 0.00 0.00 17.79 17.51 2h5m h ALA 59 CO -0.09 0.48 -0.10 0.28 0.00 0.00 0.00 179.25 179.83 2h5m h VAL 60 N 0.95 1.37 -0.46 0.00 2.07 -1.02 -2.27 116.25 116.89 2h5m h VAL 60 Ca 0.25 -1.27 -0.01 0.00 0.82 0.00 0.00 66.70 66.49 2h5m h VAL 60 Cb -0.06 2.01 -0.02 0.00 -1.52 0.00 0.00 31.29 31.69 2h5m h VAL 60 CO -0.05 0.36 0.24 0.58 0.02 0.00 0.00 177.57 178.72 2h5m h VAL 61 N -0.19 1.17 -0.20 2.57 2.07 -0.65 0.12 116.25 121.14 2h5m h VAL 61 Ca 0.01 -0.45 0.02 0.00 0.82 0.00 0.00 66.70 67.10 2h5m h VAL 61 Cb 0.62 0.62 -0.02 0.00 -1.52 0.00 0.00 31.29 31.00 2h5m h VAL 61 CO 0.02 0.18 0.08 -0.33 0.02 0.00 0.00 177.57 177.55 2h5m h GLU 62 N 0.61 0.18 -0.05 1.57 5.08 -0.52 -0.99 114.58 120.47 2h5m h GLU 62 Ca 0.16 -0.01 -0.10 0.00 -1.00 0.00 0.00 59.36 58.41 2h5m h GLU 62 Cb 0.07 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.27 2h5m h GLU 62 CO -0.02 0.12 -0.42 1.25 -1.00 0.00 0.00 179.01 178.94 2h5m h HIS 63 N 0.19 0.12 -0.37 4.33 2.76 -1.21 -2.81 115.15 118.17 2h5m h HIS 63 Ca 0.08 -0.03 -0.05 0.00 -2.20 0.00 0.00 60.37 58.17 2h5m h HIS 63 Cb 0.04 -0.03 -0.01 0.00 1.55 0.00 0.00 27.41 28.95 2h5m h HIS 63 CO -0.10 0.51 0.05 0.00 -1.30 0.00 0.00 177.93 177.08 2h5m h ALA 64 N 1.49 0.49 -0.40 5.26 0.00 -0.16 -2.68 119.26 123.26 2h5m h ALA 64 Ca 0.01 -0.22 -0.03 0.00 0.00 0.00 0.00 54.91 54.67 2h5m h ALA 64 Cb 0.78 -0.14 -0.02 0.00 0.00 0.00 0.00 17.79 18.41 2h5m h ALA 64 CO 0.06 0.21 0.11 -0.09 0.00 0.00 0.00 179.25 179.54 2h5m h ARG 65 N 0.45 0.59 -0.17 0.00 9.65 -1.04 0.41 114.38 124.27 2h5m h ARG 65 Ca 0.11 -0.09 -0.01 0.00 -1.10 0.00 0.00 59.98 58.89 2h5m h ARG 65 Cb 0.38 -0.10 -0.01 0.00 -1.39 0.00 0.00 29.97 28.85 2h5m h ARG 65 CO 0.01 0.53 0.07 0.93 2.80 0.00 0.00 179.97 184.31 2h5m h GLU 66 N 0.58 0.26 -0.58 0.20 5.08 -1.24 -2.93 114.58 115.95 2h5m h GLU 66 Ca 0.14 -0.05 0.00 0.00 -1.00 0.00 0.00 59.36 58.45 2h5m h GLU 66 Cb 0.20 -0.04 0.00 0.00 0.50 0.00 0.00 28.75 29.41 2h5m h GLU 66 CO -0.01 0.34 0.00 0.09 -1.00 0.00 0.00 179.01 178.43 2h5m n ASN 67 N -4.85 3.20 -3.36 1.42 3.02 -1.03 -4.92 115.26 108.73 2h5m n ASN 67 Ca -0.04 -2.09 -0.24 0.00 -0.03 0.00 0.00 54.58 52.18 2h5m n ASN 67 Cb 0.12 -0.41 0.06 0.00 -0.61 0.00 0.00 39.78 38.94 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 1.06 -6.14 -4.87 6.41 5.15 -0.09 -4.97 115.26 111.80 2h5m n ASN 68 Ca 0.19 -0.44 -0.30 0.00 -0.60 0.00 0.00 54.58 53.43 2h5m n ASN 68 Cb 0.54 -4.90 -0.01 0.00 -0.53 0.00 0.00 39.78 34.88 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 -7.03 3.49 -0.15 1.20 1.43 0.13 -5.00 118.68 112.75 2h5m s LEU 69 Ca 0.47 1.30 -0.05 0.00 -1.03 0.00 0.00 54.13 54.82 2h5m s LEU 69 Cb -0.21 -4.28 -0.03 0.00 0.03 0.00 0.00 46.19 41.70 2h5m s LEU 69 CO 0.58 -0.67 -0.00 -0.54 0.23 0.00 0.00 176.35 175.94 2h5m s LYS 70 N -4.64 3.67 -0.20 1.70 3.01 0.75 -4.65 119.74 119.38 2h5m s LYS 70 Ca 0.54 -0.45 -0.08 0.00 -1.01 0.00 0.00 55.97 54.96 2h5m s LYS 70 Cb -0.11 -2.99 -0.04 0.00 -1.01 0.00 0.00 37.83 33.69 2h5m s LYS 70 CO 0.44 0.32 0.08 0.42 0.51 0.00 0.00 175.35 177.11 2h5m s ILE 71 N 0.19 4.88 0.01 2.17 1.01 0.54 -0.61 121.20 129.39 2h5m s ILE 71 Ca 0.00 0.00 0.03 0.00 0.00 0.00 0.00 60.65 60.68 2h5m s ILE 71 Cb -0.13 -3.21 -0.01 0.00 0.01 0.00 0.00 42.46 39.11 2h5m s ILE 71 CO 0.02 0.44 -0.08 0.27 0.00 0.00 0.00 174.94 175.59 2h5m s ILE 72 N 0.54 0.62 -0.05 2.92 -4.36 -0.77 -1.56 121.20 118.55 2h5m s ILE 72 Ca 0.04 -0.61 -0.00 0.00 -0.26 0.00 0.00 60.65 59.81 2h5m s ILE 72 Cb -0.13 -0.57 0.03 0.00 1.25 0.00 0.00 42.46 43.04 2h5m s ILE 72 CO 0.01 -0.02 -0.00 0.00 0.24 0.00 0.00 174.94 175.16 2h5m s ALA 73 N -0.60 0.52 -0.33 2.27 0.00 -1.26 -0.53 121.76 121.82 2h5m s ALA 73 Ca -0.01 0.01 0.23 0.00 0.00 0.00 0.00 51.96 52.19 2h5m s ALA 73 Cb -0.05 -0.52 0.10 0.00 0.00 0.00 0.00 23.12 22.65 2h5m s ALA 73 CO 0.00 -0.23 1.17 0.77 0.00 0.00 0.00 175.76 177.46 2h5m h SER 74 N 7.73 0.00 -2.78 0.00 0.02 -1.09 -3.45 113.55 113.98 2h5m h SER 74 Ca -0.31 -0.04 -0.56 0.00 -0.84 0.00 0.00 61.79 60.04 2h5m h SER 74 Cb 1.13 0.00 -0.03 0.00 0.14 0.00 0.00 62.40 63.65 2h5m h SER 74 CO 0.37 0.02 1.09 0.00 -1.14 0.00 0.00 176.83 177.17 2h5m h SER 76 N 10.28 0.00 0.29 0.00 0.02 -1.88 0.41 113.55 122.67 2h5m h SER 76 Ca -0.33 0.00 -0.01 0.00 -0.84 0.00 0.00 61.79 60.60 2h5m h SER 76 Cb 1.15 0.00 0.00 0.00 0.14 0.00 0.00 62.40 63.69 2h5m h SER 76 CO 0.99 0.00 -0.14 0.15 -1.14 0.00 0.00 176.83 176.69 2h5m h PHE 77 N 0.00 -0.37 -0.75 3.45 3.57 -1.94 -2.88 116.94 118.02 2h5m h PHE 77 Ca 0.02 -0.01 0.01 0.00 3.53 0.00 0.00 57.97 61.52 2h5m h PHE 77 Cb 0.09 0.12 -0.04 0.00 2.79 0.00 0.00 35.95 38.91 2h5m h PHE 77 CO 0.00 -0.20 0.50 0.00 -2.23 0.00 0.00 178.31 176.38 2h5m h ALA 78 N -1.06 1.47 -0.35 2.41 0.00 -1.89 -2.15 119.26 117.70 2h5m h ALA 78 Ca -0.04 -0.05 0.01 0.00 0.00 0.00 0.00 54.91 54.82 2h5m h ALA 78 Cb 0.33 -0.30 -0.02 0.00 0.00 0.00 0.00 17.79 17.80 2h5m h ALA 78 CO 0.07 0.49 0.23 -0.22 0.00 0.00 0.00 179.25 179.81 2h5m h LYS 79 N 1.01 0.45 -0.10 0.00 3.64 -1.03 -1.60 116.57 118.95 2h5m h LYS 79 Ca 0.28 -0.03 -0.05 0.00 -1.27 0.00 0.00 60.65 59.58 2h5m h LYS 79 Cb -0.11 -0.10 -0.01 0.00 -0.41 0.00 0.00 32.23 31.60 2h5m h LYS 79 CO -0.06 0.30 -0.18 1.25 -2.27 0.00 0.00 179.45 178.49 2h5m h HIS 80 N 0.47 0.16 -0.38 1.91 2.76 -1.20 -1.03 115.15 117.84 2h5m h HIS 80 Ca 0.13 -0.02 -0.11 0.00 -2.20 0.00 0.00 60.37 58.17 2h5m h HIS 80 Cb -0.04 -0.05 -0.02 0.00 1.55 0.00 0.00 27.41 28.86 2h5m h HIS 80 CO -0.06 0.33 -0.20 0.52 -1.30 0.00 0.00 177.93 177.23 2h5m h MET 81 N 0.14 0.74 -0.07 5.26 2.86 -0.78 -1.51 114.93 121.59 2h5m h MET 81 Ca 0.03 -0.28 -0.14 0.00 -2.06 0.00 0.00 59.70 57.24 2h5m h MET 81 Cb 0.41 -0.04 -0.01 0.00 0.06 0.00 0.00 31.60 32.01 2h5m h MET 81 CO 0.03 0.88 -0.59 -0.07 1.06 0.00 0.00 176.91 178.22 2h5m h LEU 82 N 0.65 0.25 -0.85 1.22 3.38 -0.53 -1.79 115.31 117.64 2h5m h LEU 82 Ca 0.10 -0.14 -0.09 0.00 0.09 0.00 0.00 57.88 57.83 2h5m h LEU 82 Cb 0.69 -0.07 -0.02 0.00 0.09 0.00 0.00 40.66 41.35 2h5m h LEU 82 CO 0.05 0.78 -0.14 -0.33 0.09 0.00 0.00 178.44 178.89 2h5m h GLU 83 N 0.16 0.70 0.01 1.13 5.08 -0.82 -3.17 114.58 117.67 2h5m h GLU 83 Ca -0.00 -0.24 -0.00 0.00 -1.00 0.00 0.00 59.36 58.12 2h5m h GLU 83 Cb 1.09 -0.06 0.00 0.00 0.50 0.00 0.00 28.75 30.28 2h5m h GLU 83 CO 0.09 0.81 -0.00 0.87 -1.00 0.00 0.00 179.01 179.78 2h5m h LYS 84 N 0.63 -0.01 -5.60 2.33 1.57 -1.08 -3.39 116.57 111.02 2h5m h LYS 84 Ca 0.10 0.00 -0.63 0.00 -1.87 0.00 0.00 60.65 58.26 2h5m h LYS 84 Cb 0.60 0.00 -0.13 0.00 0.08 0.00 0.00 32.23 32.78 2h5m h LYS 84 CO 0.04 0.50 0.92 -1.21 -0.57 0.00 0.00 179.45 179.13 2h5m s GLU 85 N -4.13 3.38 0.57 3.15 8.01 -0.69 -4.84 118.70 124.14 2h5m s GLU 85 Ca -0.16 -1.09 0.26 0.00 0.01 0.00 0.00 54.97 53.99 2h5m s GLU 85 Cb 0.01 -4.68 1.65 0.00 -4.31 0.00 0.00 34.13 26.80 2h5m s GLU 85 CO 0.67 -1.94 2.21 0.22 0.01 0.00 0.00 175.26 176.43 2h5m h ASP 86 N 9.47 0.00 0.29 -0.19 3.58 -1.77 -1.01 116.42 126.78 2h5m h ASP 86 Ca -0.04 0.00 -0.02 0.00 0.42 0.00 0.00 57.03 57.39 2h5m h ASP 86 Cb 1.04 0.00 -0.00 0.00 1.72 0.00 0.00 39.33 42.09 2h5m h ASP 86 CO 1.23 0.02 -0.10 0.77 -2.88 0.00 0.00 179.24 178.27 2h5m h SER 87 N 0.00 0.00 0.28 2.28 4.64 -1.90 -1.56 113.55 117.30 2h5m h SER 87 Ca -0.00 0.00 0.00 0.00 -0.47 0.00 0.00 61.79 61.32 2h5m h SER 87 Cb 0.04 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.13 2h5m h SER 87 CO 0.00 0.10 -0.33 -1.22 -0.87 0.00 0.00 176.83 174.52 2h5m n TYR 88 N -3.73 0.00 0.42 4.77 4.01 -0.38 -4.10 117.16 118.14 2h5m n TYR 88 Ca -0.02 0.00 -0.03 0.00 -0.16 0.00 0.00 57.90 57.69 2h5m n TYR 88 Cb 0.21 -0.15 0.02 0.00 -0.31 0.00 0.00 39.34 39.11 2h5m n TYR 88 CO 0.00 0.00 0.00 1.04 -0.46 0.00 0.00 176.86 177.44 2h5m n GLN 89 N -0.83 1.15 -0.09 -0.72 6.02 -0.59 -2.55 117.38 119.77 2h5m n GLN 89 Ca 0.11 -0.34 -0.15 0.00 -0.01 0.00 0.00 57.00 56.60 2h5m n GLN 89 Cb 0.35 -1.13 -0.08 0.00 1.02 0.00 0.00 30.24 30.39 2h5m n GLN 89 CO 0.00 0.00 0.00 -0.40 -1.01 0.00 0.00 177.06 175.65 2h5m n ASP 90 N 0.54 2.23 -0.01 1.08 5.75 -1.26 -4.61 116.55 120.28 2h5m n ASP 90 Ca 0.07 -0.00 0.08 0.00 -0.01 0.00 0.00 54.79 54.93 2h5m n ASP 90 Cb 0.60 -0.37 -0.15 0.00 -1.03 0.00 0.00 41.12 40.17 2h5m n ASP 90 CO 0.00 0.00 0.00 1.33 -0.11 0.00 0.00 177.20 178.42 2h5m n VAL 91 N -3.28 0.26 -3.01 2.12 0.24 -1.21 -4.91 118.33 108.54 2h5m n VAL 91 Ca -0.34 -0.56 -0.40 0.00 -2.04 0.00 0.00 64.34 61.01 2h5m n VAL 91 Cb 0.82 -0.11 -0.05 0.00 -1.47 0.00 0.00 33.84 33.03 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 -3.36 3.77 -1.15 6.34 5.04 -1.06 -0.34 117.35 126.60 2h5m s TYR 92 Ca -0.07 1.48 -0.08 0.00 -2.44 0.00 0.00 57.07 55.96 2h5m s TYR 92 Cb 0.12 -2.78 -0.09 0.00 0.35 0.00 0.00 41.96 39.56 2h5m s TYR 92 CO 0.89 0.35 2.68 1.28 -1.34 0.00 0.00 175.55 179.41 2h5m n LEU 93 N 2.47 6.80 0.09 6.97 4.77 -0.60 -4.30 117.00 133.20 2h5m n LEU 93 Ca -0.04 -3.61 0.12 0.00 -0.03 0.00 0.00 56.01 52.45 2h5m n LEU 93 Cb 0.50 -1.34 0.19 0.00 -2.33 0.00 0.00 43.42 40.44 2h5m n LEU 93 CO 0.46 1.46 0.44 1.23 -1.33 0.00 0.00 177.39 179.65 2h5m h GLY 94 N 7.20 0.00 -7.64 -0.72 0.00 -1.87 -3.40 103.07 96.64 2h5m h GLY 94 Ca 0.64 0.00 -0.76 0.00 0.00 0.00 0.00 47.33 47.21 2h5m h GLY 94 CO 1.45 0.00 0.74 0.48 0.00 0.00 0.00 176.54 179.22 2h5m s LEU 95 N -4.58 5.81 -0.19 3.11 0.05 -1.26 -4.67 118.68 116.95 2h5m s LEU 95 Ca 0.06 -3.05 -0.16 0.00 0.05 0.00 0.00 54.13 51.03 2h5m s LEU 95 Cb 0.12 -2.30 -0.12 0.00 -2.05 0.00 0.00 46.19 41.84 2h5m s LEU 95 CO 0.70 -0.59 -0.02 -1.84 -0.55 0.00 0.00 176.35 174.05 2h5m n GLU 96 N 4.39 0.53 0.00 1.48 -0.00 -1.26 -5.02 120.64 120.76 2h5m n GLU 96 Ca 0.26 0.50 0.00 0.00 -0.00 0.00 0.00 57.16 57.92 2h5m n GLU 96 Cb 0.43 -1.68 0.00 0.00 -0.00 0.00 0.00 31.44 30.19 2h5m n GLU 96 CO 0.00 0.00 0.00 -2.39 0.00 0.00 0.00 177.13 174.74 2h5m n HIS 97 N -4.47 0.00 -0.11 -1.84 1.44 -1.26 -5.01 115.22 103.97 2h5m n HIS 97 Ca -0.25 0.00 -0.14 0.00 -2.01 0.00 0.00 57.72 55.32 2h5m n HIS 97 Cb 0.56 0.00 -0.14 0.00 0.12 0.00 0.00 29.99 30.53 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 -0.14 0.03 -4.11 -1.40 1.44 -1.26 -5.09 115.22 104.68 2h5m n HIS 98 Ca 0.00 0.01 0.03 0.00 -2.01 0.00 0.00 57.72 55.75 2h5m n HIS 98 Cb 0.00 -1.00 -0.01 0.00 0.12 0.00 0.00 29.99 29.10 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 -2.99 -2.16 0.00 -1.40 8.25 -1.26 -4.77 115.22 110.89 2h5m n HIS 99 Ca -0.39 0.25 0.00 0.00 -0.26 0.00 0.00 57.72 57.32 2h5m n HIS 99 Cb 1.08 -0.22 0.00 0.00 1.12 0.00 0.00 29.99 31.97 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 -2.15 0.00 0.01 4.41 -0.00 -1.26 -4.37 115.22 111.86 2h5m n HIS 100 Ca 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 57.72 57.72 2h5m n HIS 100 Cb 0.09 0.00 0.00 0.00 -0.00 0.00 0.00 29.99 30.08 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 -1.17 1.45 1.57 -0.00 -1.26 -5.16 115.22 110.66 2h5m n HIS 101 Ca 0.00 0.08 0.12 0.00 0.46 0.00 0.00 57.72 58.38 2h5m n HIS 101 Cb 0.00 0.38 0.69 0.00 -0.12 0.00 0.00 29.99 30.94 2h5m n HIS 101 CO 0.00 0.00 0.00 1.58 0.46 0.00 0.00 176.34 178.38