#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k5j s LEU 17 N 0.00 0.42 0.37 2.46 2.96 -0.73 -4.98 118.68 119.17 1k5j s LEU 17 Ca 0.00 0.00 -0.28 0.00 -0.22 0.00 0.00 54.13 53.63 1k5j s LEU 17 Cb 0.00 -0.27 -0.10 0.00 0.50 0.00 0.00 46.19 46.32 1k5j s LEU 17 CO 0.00 -0.21 1.40 0.27 -1.32 0.00 0.00 176.35 176.49 1k5j s ILE 18 N 1.98 2.35 0.15 6.68 -4.36 -1.26 0.17 121.20 126.91 1k5j s ILE 18 Ca 0.04 0.35 0.03 0.00 -0.26 0.00 0.00 60.65 60.80 1k5j s ILE 18 Cb -0.12 -3.22 -0.05 0.00 1.25 0.00 0.00 42.46 40.32 1k5j s ILE 18 CO -0.04 0.08 -0.04 0.86 0.24 0.00 0.00 174.94 176.04 1k5j s TRP 19 N -1.14 1.17 -0.24 1.37 -0.00 0.16 -4.79 118.94 115.46 1k5j s TRP 19 Ca 0.52 -0.92 -0.33 0.00 -0.00 0.00 0.00 56.10 55.37 1k5j s TRP 19 Cb -0.43 -0.65 0.16 0.00 -0.00 0.00 0.00 33.47 32.55 1k5j s TRP 19 CO 0.58 -0.11 1.28 0.20 -0.00 0.00 0.00 176.95 178.89 1k5j s GLY 20 N -3.15 -0.12 0.09 5.86 0.00 -1.26 -1.09 107.32 107.65 1k5j s GLY 20 Ca 0.19 2.19 -0.11 0.00 0.00 0.00 0.00 44.72 46.99 1k5j s GLY 20 CO 0.01 0.83 0.25 0.00 0.00 0.00 0.00 173.10 174.19 1k5j s GLU 22 N -3.70 2.64 0.01 0.00 2.12 -1.26 -1.22 118.70 117.30 1k5j s GLU 22 Ca 0.03 -0.79 0.08 0.00 0.36 0.00 0.00 54.97 54.65 1k5j s GLU 22 Cb 0.03 -2.31 -0.03 0.00 0.26 0.00 0.00 34.13 32.09 1k5j s GLU 22 CO -0.10 0.46 -0.25 -0.51 -0.54 0.00 0.00 175.26 174.31 1k5j s LEU 23 N -0.32 2.20 0.32 2.70 1.43 0.44 -4.93 118.68 120.51 1k5j s LEU 23 Ca 0.02 -0.50 -0.14 0.00 -1.03 0.00 0.00 54.13 52.48 1k5j s LEU 23 Cb -0.13 -1.35 0.02 0.00 0.03 0.00 0.00 46.19 44.77 1k5j s LEU 23 CO 0.02 0.29 0.65 0.54 0.23 0.00 0.00 176.35 178.09 1k5j s ASN 24 N -0.96 0.07 0.30 2.29 2.20 -0.91 -0.34 114.94 117.60 1k5j s ASN 24 Ca 0.11 -1.02 0.06 0.00 -0.94 0.00 0.00 52.86 51.08 1k5j s ASN 24 Cb -0.10 0.73 0.82 0.00 -2.00 0.00 0.00 41.25 40.70 1k5j s ASN 24 CO 0.01 -1.42 1.69 -0.08 -2.94 0.00 0.00 177.10 174.35 1k5j h GLU 25 N 2.07 0.37 0.00 3.55 4.81 -0.45 0.11 114.58 125.04 1k5j h GLU 25 Ca -0.27 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 58.94 1k5j h GLU 25 Cb 1.25 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.55 1k5j h GLU 25 CO 0.35 0.24 -0.46 1.96 -0.73 0.00 0.00 179.01 180.37 1k5j h GLN 26 N 0.38 0.00 -2.08 1.92 4.20 -1.97 -3.38 115.11 114.18 1k5j h GLN 26 Ca 0.61 0.00 -0.57 0.00 0.06 0.00 0.00 58.65 58.75 1k5j h GLN 26 Cb 1.22 0.00 -0.39 0.00 0.30 0.00 0.00 27.48 28.61 1k5j h GLN 26 CO -0.56 0.00 -1.06 0.09 -0.67 0.00 0.00 178.83 176.63 1k5j n ASN 27 N -2.39 0.27 0.18 1.46 3.02 -0.09 -4.96 115.26 112.74 1k5j n ASN 27 Ca 0.03 -2.68 0.13 0.00 -0.03 0.00 0.00 54.58 52.03 1k5j n ASN 27 Cb 0.47 -0.63 0.61 0.00 -0.61 0.00 0.00 39.78 39.62 1k5j n ASN 27 CO 0.00 0.00 0.00 0.11 -2.62 0.00 0.00 177.26 174.75 1k5j h LYS 28 N 4.28 0.00 -5.73 3.52 1.57 -1.43 -2.41 116.57 116.37 1k5j h LYS 28 Ca 0.11 0.00 -0.51 0.00 -1.87 0.00 0.00 60.65 58.38 1k5j h LYS 28 Cb 0.87 0.00 -0.24 0.00 0.08 0.00 0.00 32.23 32.94 1k5j h LYS 28 CO 0.47 0.00 -0.81 0.99 -0.57 0.00 0.00 179.45 179.52 1k5j s THR 29 N -3.51 1.40 -0.08 -0.16 2.01 -1.26 -0.07 115.64 113.97 1k5j s THR 29 Ca 0.01 -1.20 -0.03 0.00 0.31 0.00 0.00 61.69 60.78 1k5j s THR 29 Cb 0.09 -1.26 0.05 0.00 0.01 0.00 0.00 72.50 71.38 1k5j s THR 29 CO 0.35 0.03 0.17 0.12 -0.69 0.00 0.00 174.62 174.61 1k5j s PHE 30 N -0.94 -0.21 -0.15 4.92 5.36 -0.62 -5.00 117.98 121.34 1k5j s PHE 30 Ca 0.04 0.63 -0.06 0.00 -0.96 0.00 0.00 56.93 56.58 1k5j s PHE 30 Cb -0.09 -0.16 -0.04 0.00 -0.34 0.00 0.00 43.02 42.39 1k5j s PHE 30 CO 0.02 -0.25 0.06 -2.00 -1.46 0.00 0.00 175.22 171.60 1k5j s GLU 31 N 1.91 3.62 -0.65 10.12 2.12 -1.26 -0.60 118.70 133.96 1k5j s GLU 31 Ca -0.02 -0.31 -0.16 0.00 0.36 0.00 0.00 54.97 54.84 1k5j s GLU 31 Cb -0.12 -3.11 0.15 0.00 0.26 0.00 0.00 34.13 31.31 1k5j s GLU 31 CO -0.06 0.49 0.66 0.12 -0.54 0.00 0.00 175.26 175.93 1k5j s PHE 32 N -0.24 3.31 -0.51 5.30 5.36 0.27 -4.96 117.98 126.52 1k5j s PHE 32 Ca 0.08 -1.39 -0.18 0.00 -0.96 0.00 0.00 56.93 54.47 1k5j s PHE 32 Cb -0.12 -3.89 0.07 0.00 -0.34 0.00 0.00 43.02 38.74 1k5j s PHE 32 CO 0.01 -1.11 0.57 -1.59 -1.46 0.00 0.00 175.22 171.65 1k5j s LYS 33 N 1.57 3.08 0.56 10.12 0.00 -1.26 -1.90 119.74 131.90 1k5j s LYS 33 Ca 0.11 -1.07 -0.17 0.00 0.00 0.00 0.00 55.97 54.84 1k5j s LYS 33 Cb -0.22 -4.13 -0.05 0.00 0.00 0.00 0.00 37.83 33.43 1k5j s LYS 33 CO -0.00 -1.21 1.04 -2.00 0.00 0.00 0.00 175.35 173.18 1k5j s GLU 42 N 2.37 3.52 0.01 1.78 -6.30 -1.26 -5.03 118.70 113.80 1k5j s GLU 42 Ca 0.12 1.21 0.00 0.00 -2.50 0.00 0.00 54.97 53.81 1k5j s GLU 42 Cb -0.21 -2.06 -0.04 0.00 0.00 0.00 0.00 34.13 31.82 1k5j s GLU 42 CO 0.10 -0.64 0.07 -1.01 0.02 0.00 0.00 175.26 173.79 1k5j s HIS 43 N -2.35 3.24 -0.01 5.30 4.02 -1.26 -5.03 115.29 119.19 1k5j s HIS 43 Ca 0.64 0.17 0.01 0.00 1.02 0.00 0.00 55.06 56.89 1k5j s HIS 43 Cb -0.15 -1.71 0.01 0.00 -1.02 0.00 0.00 32.58 29.71 1k5j s HIS 43 CO 0.32 0.53 -0.01 -0.65 1.02 0.00 0.00 174.74 175.95 1k5j s GLN 44 N -1.81 0.20 -0.26 1.40 1.11 -1.23 -4.19 119.66 114.88 1k5j s GLN 44 Ca 0.23 0.00 -0.06 0.00 0.01 0.00 0.00 55.36 55.54 1k5j s GLN 44 Cb -0.12 -0.29 -0.01 0.00 -1.01 0.00 0.00 33.01 31.58 1k5j s GLN 44 CO 0.15 -0.04 0.05 -1.17 0.01 0.00 0.00 175.29 174.29 1k5j s LEU 45 N 0.43 3.47 -0.28 2.90 0.20 0.96 -0.96 118.68 125.40 1k5j s LEU 45 Ca -0.04 -0.41 -0.09 0.00 0.69 0.00 0.00 54.13 54.28 1k5j s LEU 45 Cb -0.07 -1.87 -0.03 0.00 -0.43 0.00 0.00 46.19 43.79 1k5j s LEU 45 CO -0.01 -0.09 0.14 0.00 -0.29 0.00 0.00 176.35 176.11 1k5j s ALA 46 N 1.55 3.33 0.42 5.97 0.00 -0.32 0.07 121.76 132.78 1k5j s ALA 46 Ca 0.05 -1.21 -0.22 0.00 0.00 0.00 0.00 51.96 50.58 1k5j s ALA 46 Cb -0.16 -2.33 -0.10 0.00 0.00 0.00 0.00 23.12 20.54 1k5j s ALA 46 CO 0.02 -0.66 1.00 -0.51 0.00 0.00 0.00 175.76 175.61 1k5j s LEU 47 N 1.67 4.03 0.04 0.00 1.43 -0.37 0.12 118.68 125.60 1k5j s LEU 47 Ca 0.06 1.88 0.00 0.00 -1.03 0.00 0.00 54.13 55.04 1k5j s LEU 47 Cb -0.16 -4.36 0.00 0.00 0.03 0.00 0.00 46.19 41.70 1k5j s LEU 47 CO 0.07 -0.47 0.00 0.54 0.23 0.00 0.00 176.35 176.72 1k5j n ARG 48 N -0.39 0.00 -3.90 1.70 5.12 -0.13 -4.55 116.66 114.51 1k5j n ARG 48 Ca 0.06 0.00 -0.09 0.00 -1.93 0.00 0.00 57.85 55.90 1k5j n ARG 48 Cb 0.52 -0.49 -0.08 0.00 -1.16 0.00 0.00 32.46 31.25 1k5j n ARG 48 CO 0.00 0.00 0.00 0.95 -1.93 0.00 0.00 177.63 176.65 1k5j s THR 49 N -2.00 0.15 -0.05 0.55 -4.23 -1.20 0.55 115.64 109.41 1k5j s THR 49 Ca 0.00 -1.30 0.01 0.00 -1.18 0.00 0.00 61.69 59.23 1k5j s THR 49 Cb 0.00 -1.42 0.02 0.00 1.34 0.00 0.00 72.50 72.44 1k5j s THR 49 CO 0.00 -0.67 -0.07 -0.69 -0.54 0.00 0.00 174.62 172.66 1k5j s VAL 50 N -3.88 0.72 0.01 2.29 1.01 -0.47 -0.50 120.40 119.57 1k5j s VAL 50 Ca 0.07 -0.23 -0.16 0.00 0.00 0.00 0.00 61.98 61.65 1k5j s VAL 50 Cb 0.05 -0.70 0.03 0.00 0.00 0.00 0.00 36.38 35.75 1k5j s VAL 50 CO -0.10 0.26 0.34 0.00 0.00 0.00 0.00 175.10 175.61 1k5j s LEU 52 N -1.62 4.07 0.59 0.00 1.43 -0.51 -0.14 118.68 122.50 1k5j s LEU 52 Ca -0.10 0.79 -0.14 0.00 -1.03 0.00 0.00 54.13 53.65 1k5j s LEU 52 Cb -0.03 -3.60 -0.04 0.00 0.03 0.00 0.00 46.19 42.55 1k5j s LEU 52 CO 0.02 -0.17 1.03 -0.83 0.23 0.00 0.00 176.35 176.62 1k5j s GLY 53 N -2.94 1.95 0.32 -3.19 0.00 -0.17 -4.92 107.32 98.37 1k5j s GLY 53 Ca 0.45 0.19 0.26 0.00 0.00 0.00 0.00 44.72 45.62 1k5j s GLY 53 CO 0.28 0.48 1.77 1.29 0.00 0.00 0.00 173.10 176.92 1k5j h ASP 54 N 0.27 0.00 -0.46 1.64 2.03 -1.98 -2.22 116.42 115.71 1k5j h ASP 54 Ca -0.46 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.84 1k5j h ASP 54 Cb 1.20 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.70 1k5j h ASP 54 CO 0.59 0.00 0.00 0.29 -1.03 0.00 0.00 179.24 179.09 1k5j n LYS 55 N -2.40 2.54 -2.16 4.15 4.76 -1.26 -4.97 118.16 118.83 1k5j n LYS 55 Ca 0.01 -2.35 -0.40 0.00 -2.87 0.00 0.00 58.31 52.70 1k5j n LYS 55 Cb 0.21 -1.53 -0.02 0.00 -1.84 0.00 0.00 35.03 31.86 1k5j n LYS 55 CO 0.00 0.00 0.00 0.00 -1.37 0.00 0.00 177.40 176.03 1k5j s ALA 56 N -1.41 3.42 0.29 7.82 0.00 -0.84 -4.84 121.76 126.20 1k5j s ALA 56 Ca 0.41 1.20 -0.30 0.00 0.00 0.00 0.00 51.96 53.27 1k5j s ALA 56 Cb 0.23 -3.46 -0.13 0.00 0.00 0.00 0.00 23.12 19.77 1k5j s ALA 56 CO 0.32 -0.61 1.35 1.17 0.00 0.00 0.00 175.76 177.99 1k5j n LYS 57 N 0.67 2.08 -1.56 0.00 4.81 -1.25 -4.82 118.16 118.08 1k5j n LYS 57 Ca 0.01 0.74 -0.42 0.00 -0.87 0.00 0.00 58.31 57.77 1k5j n LYS 57 Cb 0.43 -2.35 -0.03 0.00 0.02 0.00 0.00 35.03 33.09 1k5j n LYS 57 CO 0.00 0.00 0.00 -3.47 1.17 0.00 0.00 177.40 175.10 1k5j n ASP 58 N 1.53 3.27 -3.93 3.14 4.64 -1.26 -4.68 116.55 119.25 1k5j n ASP 58 Ca 0.08 -2.76 -0.11 0.00 -1.38 0.00 0.00 54.79 50.62 1k5j n ASP 58 Cb 0.34 -1.42 -0.07 0.00 -1.04 0.00 0.00 41.12 38.92 1k5j n ASP 58 CO 0.00 0.00 0.00 -1.83 -0.82 0.00 0.00 177.20 174.55 1k5j s GLU 59 N 4.39 1.49 0.21 -0.67 -1.05 -1.26 -4.94 118.70 116.87 1k5j s GLU 59 Ca 0.54 -1.50 -0.30 0.00 -0.15 0.00 0.00 54.97 53.56 1k5j s GLU 59 Cb 0.12 0.39 -0.09 0.00 -0.44 0.00 0.00 34.13 34.11 1k5j s GLU 59 CO 0.04 -0.57 1.27 -0.06 0.95 0.00 0.00 175.26 176.89 1k5j s PHE 60 N -3.90 3.30 -0.08 4.83 0.40 -1.26 -4.39 117.98 116.89 1k5j s PHE 60 Ca 0.31 1.31 0.04 0.00 -0.60 0.00 0.00 56.93 57.99 1k5j s PHE 60 Cb 0.02 -3.55 -0.01 0.00 0.51 0.00 0.00 43.02 39.99 1k5j s PHE 60 CO 0.13 -1.65 -0.22 -1.01 0.70 0.00 0.00 175.22 173.17 1k5j s HIS 61 N -0.09 2.56 -0.08 0.36 3.76 0.22 -3.13 115.29 118.88 1k5j s HIS 61 Ca 0.54 -0.73 0.01 0.00 -0.15 0.00 0.00 55.06 54.73 1k5j s HIS 61 Cb -0.36 -1.67 0.02 0.00 1.11 0.00 0.00 32.58 31.68 1k5j s HIS 61 CO 0.39 -0.23 -0.10 0.42 -0.85 0.00 0.00 174.74 174.38 1k5j s ILE 62 N -0.01 1.05 -0.10 0.60 1.01 -0.35 -0.36 121.20 123.04 1k5j s ILE 62 Ca -0.07 -0.39 0.01 0.00 0.00 0.00 0.00 60.65 60.20 1k5j s ILE 62 Cb -0.15 -1.01 -0.02 0.00 0.01 0.00 0.00 42.46 41.29 1k5j s ILE 62 CO 0.05 0.35 -0.11 0.54 0.00 0.00 0.00 174.94 175.77 1k5j s VAL 63 N 1.04 3.33 0.12 2.92 0.11 -0.75 0.01 120.40 127.18 1k5j s VAL 63 Ca -0.08 -0.59 0.05 0.00 -2.93 0.00 0.00 61.98 58.43 1k5j s VAL 63 Cb -0.15 -2.37 -0.04 0.00 -1.53 0.00 0.00 36.38 32.29 1k5j s VAL 63 CO -0.01 0.56 -0.12 -1.83 -3.33 0.00 0.00 175.10 170.37 1k5j s GLU 64 N -0.23 0.97 -0.16 1.54 -1.05 -0.27 -1.36 118.70 118.14 1k5j s GLU 64 Ca 0.02 -1.26 -0.08 0.00 -0.15 0.00 0.00 54.97 53.50 1k5j s GLU 64 Cb -0.13 -0.71 -0.04 0.00 -0.44 0.00 0.00 34.13 32.81 1k5j s GLU 64 CO 0.03 0.12 0.13 0.42 0.95 0.00 0.00 175.26 176.91 1k5j s ILE 65 N -2.52 5.41 -0.11 1.83 1.01 -0.19 -0.48 121.20 126.15 1k5j s ILE 65 Ca 0.09 0.18 0.01 0.00 0.00 0.00 0.00 60.65 60.94 1k5j s ILE 65 Cb -0.02 -3.41 -0.02 0.00 0.01 0.00 0.00 42.46 39.02 1k5j s ILE 65 CO 0.01 0.54 -0.15 -0.69 0.00 0.00 0.00 174.94 174.65 1k5j s VAL 66 N -0.38 2.91 0.00 2.92 1.01 0.44 0.55 120.40 127.86 1k5j s VAL 66 Ca 0.12 -0.73 0.00 0.00 0.00 0.00 0.00 61.98 61.37 1k5j s VAL 66 Cb -0.12 -2.19 0.00 0.00 0.00 0.00 0.00 36.38 34.07 1k5j s VAL 66 CO 0.01 0.54 0.00 0.35 0.00 0.00 0.00 175.10 176.00 1k5j n THR 67 N 3.28 0.00 -4.70 3.92 -2.24 -1.26 -3.40 114.28 109.88 1k5j n THR 67 Ca -0.18 -0.01 -0.33 0.00 -2.27 0.00 0.00 64.05 61.26 1k5j n THR 67 Cb 0.53 0.28 -0.12 0.00 -2.10 0.00 0.00 70.33 68.92 1k5j n THR 67 CO 0.00 0.00 0.00 -0.70 -0.57 0.00 0.00 175.07 173.80 1k5j s GLU 73 N -0.23 2.57 -0.17 -0.78 2.12 -1.26 -4.55 118.70 116.40 1k5j s GLU 73 Ca 0.00 -0.67 -0.00 0.00 0.36 0.00 0.00 54.97 54.66 1k5j s GLU 73 Cb 0.00 -2.46 0.04 0.00 0.26 0.00 0.00 34.13 31.97 1k5j s GLU 73 CO 0.00 0.63 -0.05 -1.59 -0.54 0.00 0.00 175.26 173.70 1k5j s LYS 74 N -0.94 1.46 -0.16 4.30 0.00 -1.26 -5.11 119.74 118.04 1k5j s LYS 74 Ca 0.13 -0.53 -0.07 0.00 0.00 0.00 0.00 55.97 55.50 1k5j s LYS 74 Cb -0.11 -2.02 -0.04 0.00 0.00 0.00 0.00 37.83 35.66 1k5j s LYS 74 CO 0.02 -0.43 0.09 -1.54 0.00 0.00 0.00 175.35 173.49 1k5j s SER 75 N 1.62 5.87 -0.26 0.03 1.04 -1.26 -4.24 113.70 116.50 1k5j s SER 75 Ca 0.01 0.21 0.01 0.00 0.48 0.00 0.00 55.95 56.66 1k5j s SER 75 Cb -0.15 -1.95 0.07 0.00 0.10 0.00 0.00 66.02 64.09 1k5j s SER 75 CO -0.08 0.25 -0.03 -0.69 0.98 0.00 0.00 173.24 173.68 1k5j s VAL 76 N -0.11 1.66 0.22 5.02 1.01 0.19 -4.92 120.40 123.48 1k5j s VAL 76 Ca 0.08 -1.46 -0.31 0.00 0.00 0.00 0.00 61.98 60.28 1k5j s VAL 76 Cb -0.12 -1.98 -0.11 0.00 0.00 0.00 0.00 36.38 34.17 1k5j s VAL 76 CO 0.01 -0.23 1.65 -2.84 0.00 0.00 0.00 175.10 173.69 1k5j s PRO 77 N 1.30 4.15 0.00 2.72 0.02 -1.26 -1.03 135.00 140.91 1k5j s PRO 77 Ca -0.02 2.54 0.00 0.00 0.02 0.00 0.00 61.00 63.53 1k5j s PRO 77 Cb -0.19 -3.08 0.00 0.00 0.02 0.00 0.00 34.50 31.25 1k5j s PRO 77 CO -0.08 -0.68 0.00 0.44 -0.33 0.00 0.00 177.00 176.35 1k5j n ILE 78 N 3.45 0.00 -3.62 2.83 -5.35 -0.47 -4.93 119.36 111.28 1k5j n ILE 78 Ca 0.13 -0.42 -0.14 0.00 -0.27 0.00 0.00 62.75 62.05 1k5j n ILE 78 Cb 0.37 0.95 -0.07 0.00 -1.74 0.00 0.00 39.64 39.15 1k5j n ILE 78 CO 0.00 0.00 0.00 0.00 -1.76 0.00 0.00 176.55 174.79 1k5j s ALA 79 N -1.01 -1.79 -0.16 -1.28 0.00 -1.13 -5.02 121.76 111.38 1k5j s ALA 79 Ca 0.00 1.96 -0.00 0.00 0.00 0.00 0.00 51.96 53.92 1k5j s ALA 79 Cb 0.00 -1.08 0.04 0.00 0.00 0.00 0.00 23.12 22.08 1k5j s ALA 79 CO 0.00 -0.34 -0.07 0.99 0.00 0.00 0.00 175.76 176.34 1k5j s THR 80 N 0.23 1.20 0.26 0.00 2.01 -1.26 -1.82 115.64 116.26 1k5j s THR 80 Ca -0.01 -0.64 0.08 0.00 0.31 0.00 0.00 61.69 61.43 1k5j s THR 80 Cb -0.05 -1.33 -0.05 0.00 0.01 0.00 0.00 72.50 71.08 1k5j s THR 80 CO 0.02 0.19 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.26 1k5j s LEU 81 N 1.60 2.55 -0.29 4.42 1.43 0.51 -4.94 118.68 123.96 1k5j s LEU 81 Ca 0.01 -1.11 -0.13 0.00 -1.03 0.00 0.00 54.13 51.88 1k5j s LEU 81 Cb -0.15 -0.76 0.12 0.00 0.03 0.00 0.00 46.19 45.42 1k5j s LEU 81 CO -0.08 -0.21 0.71 -0.75 0.23 0.00 0.00 176.35 176.25 1k5j s LYS 82 N -3.65 0.59 0.25 1.70 2.20 -0.66 0.72 119.74 120.88 1k5j s LYS 82 Ca 0.28 1.28 -0.14 0.00 -0.36 0.00 0.00 55.97 57.03 1k5j s LYS 82 Cb 0.01 0.54 0.31 0.00 -1.51 0.00 0.00 37.83 37.18 1k5j s LYS 82 CO 0.11 -0.17 1.56 -1.35 -0.36 0.00 0.00 175.35 175.14 1k5j h PRO 83 N 7.51 -0.00 -0.00 4.03 0.11 -1.78 0.57 132.00 142.43 1k5j h PRO 83 Ca -0.23 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.88 1k5j h PRO 83 Cb 1.15 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.26 1k5j h PRO 83 CO 0.13 -0.00 -0.06 -1.13 -0.21 0.00 0.00 178.00 176.72 1k5j n SER 84 N -5.52 0.51 0.00 -2.05 3.41 -1.26 -4.19 113.62 104.53 1k5j n SER 84 Ca 0.12 -0.82 -0.02 0.00 -0.26 0.00 0.00 58.87 57.88 1k5j n SER 84 Cb 0.43 -0.05 -0.01 0.00 -0.26 0.00 0.00 64.21 64.32 1k5j n SER 84 CO 0.00 0.00 0.00 -0.38 -0.16 0.00 0.00 175.04 174.50 1k5j n ILE 85 N -0.78 0.52 -3.32 -1.33 2.08 -0.04 -5.01 119.36 111.48 1k5j n ILE 85 Ca 0.18 0.10 -0.11 0.00 0.56 0.00 0.00 62.75 63.47 1k5j n ILE 85 Cb 0.25 -1.58 -0.06 0.00 -0.75 0.00 0.00 39.64 37.50 1k5j n ILE 85 CO 0.00 0.00 0.00 -0.22 0.56 0.00 0.00 176.55 176.89 1k5j s LEU 86 N -6.46 -0.54 0.21 1.39 0.20 0.18 -4.97 118.68 108.69 1k5j s LEU 86 Ca -0.03 -1.06 0.21 0.00 0.69 0.00 0.00 54.13 53.94 1k5j s LEU 86 Cb 0.01 0.97 0.91 0.00 -0.43 0.00 0.00 46.19 47.65 1k5j s LEU 86 CO 0.05 -0.28 1.65 -0.81 -0.29 0.00 0.00 176.35 176.67 1k5j n PRO 87 N 4.64 0.15 -3.87 0.98 -0.04 -1.20 -1.66 135.00 134.00 1k5j n PRO 87 Ca 0.08 0.39 -0.07 0.00 -0.04 0.00 0.00 63.50 63.86 1k5j n PRO 87 Cb 0.49 -1.80 -0.02 0.00 -0.04 0.00 0.00 33.50 32.13 1k5j n PRO 87 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1k5j s MET 88 N -3.26 1.78 -0.13 0.54 0.23 -1.26 -1.43 119.30 115.77 1k5j s MET 88 Ca 0.05 -1.04 -0.15 0.00 -1.03 0.00 0.00 55.69 53.52 1k5j s MET 88 Cb 0.09 0.60 0.04 0.00 -1.53 0.00 0.00 34.83 34.03 1k5j s MET 88 CO 0.36 -0.81 0.41 0.00 -2.03 0.00 0.00 175.02 172.95 1k5j s ALA 89 N -3.87 -1.02 -0.22 3.16 0.00 0.21 -4.99 121.76 115.03 1k5j s ALA 89 Ca 0.12 1.06 -0.18 0.00 0.00 0.00 0.00 51.96 52.96 1k5j s ALA 89 Cb -0.05 -0.55 -0.03 0.00 0.00 0.00 0.00 23.12 22.48 1k5j s ALA 89 CO 0.07 -0.21 0.50 0.99 0.00 0.00 0.00 175.76 177.11 1k5j s THR 90 N -0.05 5.10 -0.02 0.00 2.01 -1.26 -1.37 115.64 120.06 1k5j s THR 90 Ca -0.02 0.89 -0.19 0.00 0.31 0.00 0.00 61.69 62.68 1k5j s THR 90 Cb -0.03 -3.82 -0.05 0.00 0.01 0.00 0.00 72.50 68.60 1k5j s THR 90 CO 0.01 0.15 0.53 -0.04 -0.69 0.00 0.00 174.62 174.58 1k5j s MET 91 N 1.86 4.23 -0.04 4.92 -1.94 0.19 -4.96 119.30 123.55 1k5j s MET 91 Ca 0.22 0.61 0.02 0.00 -1.71 0.00 0.00 55.69 54.83 1k5j s MET 91 Cb -0.15 -3.32 0.01 0.00 2.01 0.00 0.00 34.83 33.37 1k5j s MET 91 CO 0.09 0.43 -0.09 0.08 -0.01 0.00 0.00 175.02 175.52 1k5j s VAL 92 N -0.33 0.86 -1.70 -6.03 1.01 -1.26 -4.39 120.40 108.56 1k5j s VAL 92 Ca 0.28 -0.37 0.00 0.00 0.00 0.00 0.00 61.98 61.90 1k5j s VAL 92 Cb -0.17 -0.79 0.00 0.00 0.00 0.00 0.00 36.38 35.41 1k5j s VAL 92 CO 0.15 0.28 0.00 0.61 0.00 0.00 0.00 175.10 176.14 1k5j n GLY 93 N 3.56 1.39 3.33 4.51 0.00 -1.26 -4.95 105.19 111.77 1k5j n GLY 93 Ca -0.21 -0.23 -0.46 0.00 0.00 0.00 0.00 46.02 45.12 1k5j n GLY 93 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1k5j s ILE 94 N -2.64 5.21 -0.16 -0.61 1.01 -1.26 -5.03 121.20 117.72 1k5j s ILE 94 Ca 0.00 -1.40 -0.00 0.00 0.00 0.00 0.00 60.65 59.25 1k5j s ILE 94 Cb 0.00 -4.30 -0.01 0.00 0.01 0.00 0.00 42.46 38.16 1k5j s ILE 94 CO 0.00 -0.82 -0.13 -1.61 0.00 0.00 0.00 174.94 172.38 1k5j s GLU 95 N 1.64 3.28 0.09 2.79 2.02 -1.26 -1.24 118.70 126.01 1k5j s GLU 95 Ca 0.03 -0.72 0.09 0.00 0.02 0.00 0.00 54.97 54.40 1k5j s GLU 95 Cb -0.29 -2.68 -0.04 0.00 0.10 0.00 0.00 34.13 31.23 1k5j s GLU 95 CO 0.04 0.03 -0.23 -0.51 0.02 0.00 0.00 175.26 174.61 1k5j s LEU 96 N 0.80 2.42 -0.27 1.80 1.43 0.11 -4.90 118.68 120.07 1k5j s LEU 96 Ca -0.05 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.34 1k5j s LEU 96 Cb -0.15 -1.37 -0.05 0.00 0.03 0.00 0.00 46.19 44.65 1k5j s LEU 96 CO 0.00 0.21 0.18 -0.89 0.23 0.00 0.00 176.35 176.09 1k5j s THR 97 N -0.99 5.25 0.78 5.49 2.01 -1.26 -0.03 115.64 126.90 1k5j s THR 97 Ca 0.14 0.15 -0.14 0.00 0.31 0.00 0.00 61.69 62.15 1k5j s THR 97 Cb -0.10 -3.49 0.07 0.00 0.01 0.00 0.00 72.50 68.99 1k5j s THR 97 CO 0.06 0.28 1.21 -2.16 -0.69 0.00 0.00 174.62 173.31 1k5j s PRO 98 N 1.61 1.77 0.30 4.92 0.04 -1.26 -4.47 135.00 137.90 1k5j s PRO 98 Ca 0.07 1.77 -0.17 0.00 0.04 0.00 0.00 61.00 62.71 1k5j s PRO 98 Cb -0.15 -1.79 -0.09 0.00 0.04 0.00 0.00 34.50 32.51 1k5j s PRO 98 CO 0.09 -2.12 0.75 -1.25 0.04 0.00 0.00 177.00 174.52 1k5j s PRO 99 N -4.06 4.11 -0.03 0.56 0.05 -1.26 -5.06 135.00 129.30 1k5j s PRO 99 Ca 0.74 0.78 -0.02 0.00 0.05 0.00 0.00 61.00 62.54 1k5j s PRO 99 Cb -0.29 -2.56 0.02 0.00 0.05 0.00 0.00 34.50 31.72 1k5j s PRO 99 CO 0.49 0.22 0.08 0.14 0.05 0.00 0.00 177.00 177.98 1k5j s VAL 100 N -1.85 -0.02 -0.11 -0.36 -7.23 -0.80 -4.97 120.40 105.06 1k5j s VAL 100 Ca 0.51 0.07 -0.01 0.00 -1.81 0.00 0.00 61.98 60.74 1k5j s VAL 100 Cb -0.12 -0.13 -0.03 0.00 0.56 0.00 0.00 36.38 36.66 1k5j s VAL 100 CO 0.18 0.03 -0.08 -0.89 -0.31 0.00 0.00 175.10 174.03 1k5j s THR 101 N 0.41 3.57 -0.18 5.32 2.01 -1.22 0.97 115.64 126.52 1k5j s THR 101 Ca -0.03 -0.50 -0.05 0.00 0.31 0.00 0.00 61.69 61.42 1k5j s THR 101 Cb -0.04 -2.50 -0.03 0.00 0.01 0.00 0.00 72.50 69.94 1k5j s THR 101 CO -0.02 0.55 0.00 -0.36 -0.69 0.00 0.00 174.62 174.11 1k5j s PHE 102 N -0.18 3.09 -0.04 4.92 0.40 0.23 -0.42 117.98 125.98 1k5j s PHE 102 Ca 0.02 -0.24 0.05 0.00 -0.60 0.00 0.00 56.93 56.16 1k5j s PHE 102 Cb -0.13 -2.03 -0.01 0.00 0.51 0.00 0.00 43.02 41.36 1k5j s PHE 102 CO 0.03 -0.05 -0.20 0.50 0.70 0.00 0.00 175.22 176.21 1k5j s ARG 103 N 0.57 1.90 -0.95 0.44 3.52 0.37 -1.59 118.95 123.21 1k5j s ARG 103 Ca -0.00 -0.70 -0.21 0.00 -0.13 0.00 0.00 55.73 54.69 1k5j s ARG 103 Cb -0.14 -1.69 0.09 0.00 -1.56 0.00 0.00 34.95 31.66 1k5j s ARG 103 CO 0.02 0.32 1.26 -1.17 -0.81 0.00 0.00 175.30 174.92 1k5j s LEU 104 N -0.14 4.28 0.38 -0.88 2.96 0.90 -1.11 118.68 125.07 1k5j s LEU 104 Ca -0.01 -1.67 0.05 0.00 -0.22 0.00 0.00 54.13 52.28 1k5j s LEU 104 Cb -0.11 -2.48 0.75 0.00 0.50 0.00 0.00 46.19 44.85 1k5j s LEU 104 CO 0.02 -1.30 2.01 0.50 -1.32 0.00 0.00 176.35 176.25 1k5j h LYS 105 N 9.33 0.61 -2.81 1.98 3.64 -0.73 -3.45 116.57 125.15 1k5j h LYS 105 Ca 0.13 -0.06 -0.08 0.00 -1.27 0.00 0.00 60.65 59.38 1k5j h LYS 105 Cb 1.02 -0.13 -0.18 0.00 -0.41 0.00 0.00 32.23 32.54 1k5j h LYS 105 CO 1.26 0.45 -0.07 0.00 -2.27 0.00 0.00 179.45 178.82 1k5j s ALA 106 N -5.44 -1.14 0.00 5.00 0.00 -1.14 -4.91 121.76 114.12 1k5j s ALA 106 Ca -0.09 0.54 0.00 0.00 0.00 0.00 0.00 51.96 52.41 1k5j s ALA 106 Cb 0.17 0.23 0.00 0.00 0.00 0.00 0.00 23.12 23.52 1k5j s ALA 106 CO 0.75 -0.40 0.00 0.41 0.00 0.00 0.00 175.76 176.51 1k5j n GLY 107 N 0.74 2.39 0.11 0.00 0.00 -1.18 -1.21 105.19 106.03 1k5j n GLY 107 Ca -0.19 -1.70 -0.06 0.00 0.00 0.00 0.00 46.02 44.06 1k5j n GLY 107 CO 0.00 0.00 0.00 1.48 0.00 0.00 0.00 173.32 174.80 1k5j h SER 108 N 0.00 0.12 -4.09 1.61 4.64 -1.88 -3.39 113.55 110.56 1k5j h SER 108 Ca 0.00 -0.10 0.00 0.00 -0.47 0.00 0.00 61.79 61.22 1k5j h SER 108 Cb 0.00 -0.04 0.00 0.00 -0.31 0.00 0.00 62.40 62.05 1k5j h SER 108 CO 0.00 0.91 0.00 0.61 -0.87 0.00 0.00 176.83 177.48 1k5j n GLY 109 N 0.83 -2.13 3.77 -0.77 0.00 -1.26 0.21 105.19 105.83 1k5j n GLY 109 Ca -0.02 -1.50 -0.37 0.00 0.00 0.00 0.00 46.02 44.12 1k5j n GLY 109 CO 0.00 0.00 0.00 2.56 0.00 0.00 0.00 173.32 175.88 1k5j s PRO 110 N -0.16 3.81 -0.10 1.61 0.04 -1.26 -3.96 135.00 134.98 1k5j s PRO 110 Ca 0.00 1.79 0.02 0.00 0.04 0.00 0.00 61.00 62.86 1k5j s PRO 110 Cb 0.00 -2.46 0.01 0.00 0.04 0.00 0.00 34.50 32.09 1k5j s PRO 110 CO 0.00 -0.51 -0.17 -1.17 0.04 0.00 0.00 177.00 175.18 1k5j s LEU 111 N -2.93 1.83 -0.02 -3.56 0.20 0.54 -1.00 118.68 113.76 1k5j s LEU 111 Ca 0.62 -0.45 -0.01 0.00 0.69 0.00 0.00 54.13 54.99 1k5j s LEU 111 Cb -0.29 -1.15 -0.04 0.00 -0.43 0.00 0.00 46.19 44.28 1k5j s LEU 111 CO 0.36 0.06 0.06 -0.31 -0.29 0.00 0.00 176.35 176.22 1k5j s TYR 112 N 0.77 3.25 -0.09 5.38 1.51 0.81 -0.42 117.35 128.55 1k5j s TYR 112 Ca -0.11 0.20 0.02 0.00 -1.01 0.00 0.00 57.07 56.17 1k5j s TYR 112 Cb -0.16 -1.74 0.01 0.00 -0.11 0.00 0.00 41.96 39.96 1k5j s TYR 112 CO 0.02 0.53 -0.16 0.42 -1.11 0.00 0.00 175.55 175.25 1k5j s ILE 113 N -1.13 1.50 0.18 2.71 1.01 -0.36 -1.44 121.20 123.67 1k5j s ILE 113 Ca 0.21 -0.67 0.09 0.00 0.00 0.00 0.00 60.65 60.27 1k5j s ILE 113 Cb -0.12 -1.35 -0.04 0.00 0.01 0.00 0.00 42.46 40.96 1k5j s ILE 113 CO 0.11 0.44 -0.08 -0.94 0.00 0.00 0.00 174.94 174.47 1k5j s SER 114 N 0.76 4.32 0.08 3.58 1.04 0.34 -1.36 113.70 122.47 1k5j s SER 114 Ca -0.11 -0.55 -0.26 0.00 0.48 0.00 0.00 55.95 55.51 1k5j s SER 114 Cb -0.16 -0.76 0.09 0.00 0.10 0.00 0.00 66.02 65.29 1k5j s SER 114 CO 0.02 0.10 1.17 -0.83 0.98 0.00 0.00 173.24 174.68 1k5j s GLY 115 N -2.84 -0.05 -0.19 7.32 0.00 -0.25 -0.95 107.32 110.35 1k5j s GLY 115 Ca 0.25 -0.07 0.01 0.00 0.00 0.00 0.00 44.72 44.91 1k5j s GLY 115 CO 0.16 3.59 -0.18 1.20 0.00 0.00 0.00 173.10 177.86 1k5j s GLN 116 N -2.16 2.98 -0.61 2.90 -0.21 0.12 0.38 119.66 123.05 1k5j s GLN 116 Ca 0.24 -0.84 -0.21 0.00 0.02 0.00 0.00 55.36 54.57 1k5j s GLN 116 Cb -0.01 -2.62 0.08 0.00 1.00 0.00 0.00 33.01 31.45 1k5j s GLN 116 CO 0.02 -0.23 0.84 -1.58 -2.12 0.00 0.00 175.29 172.22 1k5j s HIS 117 N 1.30 2.83 -1.83 0.91 5.65 0.13 -1.18 115.29 123.09 1k5j s HIS 117 Ca 0.04 -0.63 0.15 0.00 0.25 0.00 0.00 55.06 54.87 1k5j s HIS 117 Cb -0.13 -4.10 0.12 0.00 -1.18 0.00 0.00 32.58 27.28 1k5j s HIS 117 CO -0.12 -1.44 0.96 1.55 -0.65 0.00 0.00 174.74 175.05