#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 0.73 0.35 2.46 2.96 0.20 -4.96 118.68 120.42 1k5j s LEU 17 Ca 0.00 -0.02 -0.29 0.00 -0.22 0.00 0.00 54.13 53.61 1k5j s LEU 17 Cb 0.00 -0.27 -0.11 0.00 0.50 0.00 0.00 46.19 46.31 1k5j s LEU 17 CO 0.00 -0.17 1.44 0.27 -1.32 0.00 0.00 176.35 176.57 1k5j s ILE 18 N 1.60 2.29 0.19 6.68 -4.36 -1.26 0.16 121.20 126.49 1k5j s ILE 18 Ca -0.02 0.28 0.04 0.00 -0.26 0.00 0.00 60.65 60.69 1k5j s ILE 18 Cb -0.13 -3.18 -0.05 0.00 1.25 0.00 0.00 42.46 40.35 1k5j s ILE 18 CO -0.03 0.06 -0.04 0.86 0.24 0.00 0.00 174.94 176.03 1k5j s TRP 19 N -0.96 1.37 -0.24 1.37 -0.00 0.17 -4.79 118.94 115.86 1k5j s TRP 19 Ca 0.53 -0.87 -0.32 0.00 -0.00 0.00 0.00 56.10 55.43 1k5j s TRP 19 Cb -0.44 -0.76 0.16 0.00 -0.00 0.00 0.00 33.47 32.43 1k5j s TRP 19 CO 0.58 -0.02 1.27 0.20 -0.00 0.00 0.00 176.95 178.97 1k5j s GLY 20 N -3.22 -0.11 0.10 5.86 0.00 -1.26 -1.20 107.32 107.48 1k5j s GLY 20 Ca 0.23 2.23 -0.10 0.00 0.00 0.00 0.00 44.72 47.08 1k5j s GLY 20 CO 0.04 0.86 0.24 0.00 0.00 0.00 0.00 173.10 174.25 1k5j s GLU 22 N -3.85 2.53 0.02 0.00 2.12 -1.26 -1.33 118.70 116.93 1k5j s GLU 22 Ca 0.05 -0.84 0.09 0.00 0.36 0.00 0.00 54.97 54.62 1k5j s GLU 22 Cb 0.04 -2.23 -0.03 0.00 0.26 0.00 0.00 34.13 32.17 1k5j s GLU 22 CO -0.11 0.46 -0.26 -0.51 -0.54 0.00 0.00 175.26 174.30 1k5j s LEU 23 N -0.33 2.16 0.38 2.70 1.43 0.31 -4.92 118.68 120.41 1k5j s LEU 23 Ca 0.02 -0.53 -0.13 0.00 -1.03 0.00 0.00 54.13 52.46 1k5j s LEU 23 Cb -0.12 -1.32 0.05 0.00 0.03 0.00 0.00 46.19 44.82 1k5j s LEU 23 CO 0.02 0.28 0.73 0.54 0.23 0.00 0.00 176.35 178.15 1k5j s ASN 24 N -1.02 0.23 0.28 2.29 2.20 -0.83 -0.44 114.94 117.64 1k5j s ASN 24 Ca 0.11 -1.24 0.01 0.00 -0.94 0.00 0.00 52.86 50.80 1k5j s ASN 24 Cb -0.10 0.82 0.59 0.00 -2.00 0.00 0.00 41.25 40.55 1k5j s ASN 24 CO 0.01 -1.62 1.79 -0.08 -2.94 0.00 0.00 177.10 174.26 1k5j h GLU 25 N 2.02 0.76 -0.06 3.55 4.81 -0.92 -1.52 114.58 123.22 1k5j h GLU 25 Ca -0.32 -0.05 -0.04 0.00 -0.13 0.00 0.00 59.36 58.83 1k5j h GLU 25 Cb 1.25 -0.17 0.00 0.00 0.63 0.00 0.00 28.75 30.46 1k5j h GLU 25 CO 0.41 0.50 -0.12 1.96 -0.73 0.00 0.00 179.01 181.03 1k5j h GLN 26 N 0.78 0.19 -3.19 1.92 4.20 -1.96 -3.37 115.11 113.67 1k5j h GLN 26 Ca 0.50 -0.12 -0.65 0.00 0.06 0.00 0.00 58.65 58.44 1k5j h GLN 26 Cb 0.66 0.02 -0.39 0.00 0.30 0.00 0.00 27.48 28.06 1k5j h GLN 26 CO -0.33 0.71 -0.39 -0.80 -0.67 0.00 0.00 178.83 177.34 1k5j s ASN 27 N -6.03 5.25 0.30 1.46 0.01 -0.94 -4.91 114.94 110.08 1k5j s ASN 27 Ca -0.15 -3.76 0.24 0.00 -0.71 0.00 0.00 52.86 48.48 1k5j s ASN 27 Cb 0.03 -1.74 1.06 0.00 0.41 0.00 0.00 41.25 41.00 1k5j s ASN 27 CO 0.72 -0.13 1.73 0.11 -1.51 0.00 0.00 177.10 178.03 1k5j h LYS 28 N 5.70 0.00 -5.72 -0.60 1.57 -1.47 -2.21 116.57 113.84 1k5j h LYS 28 Ca 0.14 0.00 -0.52 0.00 -1.87 0.00 0.00 60.65 58.40 1k5j h LYS 28 Cb 0.78 0.00 -0.26 0.00 0.08 0.00 0.00 32.23 32.83 1k5j h LYS 28 CO 0.77 0.00 -0.82 0.99 -0.57 0.00 0.00 179.45 179.82 1k5j s THR 29 N -3.39 1.40 -0.07 -0.16 2.01 -1.26 -0.15 115.64 114.02 1k5j s THR 29 Ca 0.03 -1.04 -0.02 0.00 0.31 0.00 0.00 61.69 60.97 1k5j s THR 29 Cb 0.09 -1.23 0.04 0.00 0.01 0.00 0.00 72.50 71.41 1k5j s THR 29 CO 0.38 0.16 0.05 0.12 -0.69 0.00 0.00 174.62 174.64 1k5j s PHE 30 N -0.74 0.26 -0.45 4.92 5.36 -0.56 -5.00 117.98 121.77 1k5j s PHE 30 Ca 0.05 0.03 -0.13 0.00 -0.96 0.00 0.00 56.93 55.91 1k5j s PHE 30 Cb -0.08 -0.61 0.07 0.00 -0.34 0.00 0.00 43.02 42.06 1k5j s PHE 30 CO 0.01 -0.29 0.34 -1.21 -1.46 0.00 0.00 175.22 172.62 1k5j s GLU 31 N 2.11 2.87 -0.39 10.12 2.02 -1.26 -0.84 118.70 133.33 1k5j s GLU 31 Ca 0.04 -1.35 -0.29 0.00 0.02 0.00 0.00 54.97 53.39 1k5j s GLU 31 Cb -0.13 -4.01 0.02 0.00 0.10 0.00 0.00 34.13 30.12 1k5j s GLU 31 CO -0.05 -0.98 1.12 0.12 0.02 0.00 0.00 175.26 175.50 1k5j s PHE 32 N 1.58 2.97 -0.22 1.61 5.36 -0.09 -4.96 117.98 124.23 1k5j s PHE 32 Ca 0.04 0.97 0.02 0.00 -0.96 0.00 0.00 56.93 57.00 1k5j s PHE 32 Cb -0.23 -4.03 0.04 0.00 -0.34 0.00 0.00 43.02 38.46 1k5j s PHE 32 CO 0.06 -1.05 -0.15 0.15 -1.46 0.00 0.00 175.22 172.77 1k5j s LYS 33 N 4.04 2.61 0.26 10.12 3.01 -1.26 -1.95 119.74 136.58 1k5j s LYS 33 Ca 0.47 -1.09 -0.30 0.00 -1.01 0.00 0.00 55.97 54.04 1k5j s LYS 33 Cb -0.10 -2.74 -0.10 0.00 -1.01 0.00 0.00 37.83 33.87 1k5j s LYS 33 CO 0.23 -0.39 1.47 -2.00 0.51 0.00 0.00 175.35 175.16 1k5j s GLU 42 N 1.20 4.24 0.13 1.68 -6.30 -1.26 -5.06 118.70 113.33 1k5j s GLU 42 Ca -0.02 2.36 0.08 0.00 -2.50 0.00 0.00 54.97 54.89 1k5j s GLU 42 Cb -0.17 -3.09 -0.04 0.00 0.00 0.00 0.00 34.13 30.84 1k5j s GLU 42 CO -0.09 -0.46 -0.12 -1.01 0.02 0.00 0.00 175.26 173.61 1k5j s HIS 43 N -0.08 2.65 -0.06 5.30 4.02 -1.26 -4.46 115.29 121.41 1k5j s HIS 43 Ca 0.60 -0.21 -0.07 0.00 1.02 0.00 0.00 55.06 56.40 1k5j s HIS 43 Cb -0.43 -1.36 0.02 0.00 -1.02 0.00 0.00 32.58 29.79 1k5j s HIS 43 CO 0.45 0.45 0.19 -0.65 1.02 0.00 0.00 174.74 176.20 1k5j s GLN 44 N -2.41 0.28 -0.22 1.40 -0.21 -0.54 -4.30 119.66 113.65 1k5j s GLN 44 Ca 0.22 0.16 -0.00 0.00 0.02 0.00 0.00 55.36 55.76 1k5j s GLN 44 Cb -0.10 0.13 0.02 0.00 1.00 0.00 0.00 33.01 34.06 1k5j s GLN 44 CO 0.13 -0.04 -0.12 -1.17 -2.12 0.00 0.00 175.29 171.97 1k5j s LEU 45 N -0.15 2.75 -0.26 2.90 0.20 0.53 -1.31 118.68 123.34 1k5j s LEU 45 Ca -0.02 -0.80 -0.09 0.00 0.69 0.00 0.00 54.13 53.90 1k5j s LEU 45 Cb -0.02 -1.58 -0.04 0.00 -0.43 0.00 0.00 46.19 44.12 1k5j s LEU 45 CO 0.01 -0.07 0.13 0.00 -0.29 0.00 0.00 176.35 176.13 1k5j s ALA 46 N 1.30 3.37 0.43 5.97 0.00 -0.25 -0.03 121.76 132.54 1k5j s ALA 46 Ca 0.01 -1.10 -0.21 0.00 0.00 0.00 0.00 51.96 50.66 1k5j s ALA 46 Cb -0.15 -2.29 -0.11 0.00 0.00 0.00 0.00 23.12 20.57 1k5j s ALA 46 CO -0.08 -0.51 0.96 -0.51 0.00 0.00 0.00 175.76 175.63 1k5j s LEU 47 N 1.67 3.95 0.03 0.00 1.43 -0.43 0.15 118.68 125.48 1k5j s LEU 47 Ca 0.07 1.73 0.00 0.00 -1.03 0.00 0.00 54.13 54.90 1k5j s LEU 47 Cb -0.16 -4.51 0.00 0.00 0.03 0.00 0.00 46.19 41.55 1k5j s LEU 47 CO 0.07 -0.40 0.00 0.54 0.23 0.00 0.00 176.35 176.79 1k5j n ARG 48 N -0.62 0.00 -3.87 1.70 5.12 -0.18 -4.57 116.66 114.24 1k5j n ARG 48 Ca 0.07 0.00 -0.09 0.00 -1.93 0.00 0.00 57.85 55.90 1k5j n ARG 48 Cb 0.54 -0.43 -0.07 0.00 -1.16 0.00 0.00 32.46 31.33 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 -0.06 0.55 -4.23 -1.20 0.23 115.64 109.09 1k5j s THR 49 Ca 0.00 -1.22 0.01 0.00 -1.18 0.00 0.00 61.69 59.30 1k5j s THR 49 Cb 0.00 -1.35 0.02 0.00 1.34 0.00 0.00 72.50 72.51 1k5j s THR 49 CO 0.00 -0.67 -0.06 -0.69 -0.54 0.00 0.00 174.62 172.65 1k5j s VAL 50 N -3.87 0.72 0.01 2.29 1.01 -0.43 -0.55 120.40 119.58 1k5j s VAL 50 Ca 0.05 -0.21 -0.14 0.00 0.00 0.00 0.00 61.98 61.68 1k5j s VAL 50 Cb 0.05 -0.72 0.02 0.00 0.00 0.00 0.00 36.38 35.73 1k5j s VAL 50 CO -0.11 0.27 0.30 0.00 0.00 0.00 0.00 175.10 175.56 1k5j s LEU 52 N -1.66 4.13 0.56 0.00 1.43 -0.52 -0.15 118.68 122.48 1k5j s LEU 52 Ca -0.10 0.78 -0.16 0.00 -1.03 0.00 0.00 54.13 53.62 1k5j s LEU 52 Cb -0.03 -3.56 -0.05 0.00 0.03 0.00 0.00 46.19 42.58 1k5j s LEU 52 CO 0.01 -0.11 1.03 -0.83 0.23 0.00 0.00 176.35 176.68 1k5j s GLY 53 N -2.72 2.12 0.38 -3.19 0.00 -0.18 -4.93 107.32 98.80 1k5j s GLY 53 Ca 0.45 0.34 0.27 0.00 0.00 0.00 0.00 44.72 45.78 1k5j s GLY 53 CO 0.26 0.64 1.83 1.29 0.00 0.00 0.00 173.10 177.11 1k5j h ASP 54 N 0.64 0.00 -0.39 1.64 2.03 -1.98 -2.10 116.42 116.25 1k5j h ASP 54 Ca -0.47 0.00 0.00 0.00 -0.73 0.00 0.00 57.03 55.83 1k5j h ASP 54 Cb 1.21 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.71 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 -2.51 2.48 -2.08 4.15 4.76 -1.26 -4.97 118.16 118.73 1k5j n LYS 55 Ca 0.00 -2.24 -0.40 0.00 -2.87 0.00 0.00 58.31 52.80 1k5j n LYS 55 Cb 0.18 -1.51 -0.02 0.00 -1.84 0.00 0.00 35.03 31.84 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 -1.50 3.47 0.27 7.82 0.00 -0.79 -4.86 121.76 126.17 1k5j s ALA 56 Ca 0.39 1.28 -0.30 0.00 0.00 0.00 0.00 51.96 53.33 1k5j s ALA 56 Cb 0.23 -3.49 -0.13 0.00 0.00 0.00 0.00 23.12 19.73 1k5j s ALA 56 CO 0.32 -0.70 1.39 1.17 0.00 0.00 0.00 175.76 177.94 1k5j n LYS 57 N 0.67 2.12 -1.48 0.00 4.81 -1.25 -4.82 118.16 118.21 1k5j n LYS 57 Ca 0.01 0.75 -0.42 0.00 -0.87 0.00 0.00 58.31 57.78 1k5j n LYS 57 Cb 0.42 -2.40 -0.04 0.00 0.02 0.00 0.00 35.03 33.03 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 1.82 3.12 -3.88 3.14 4.64 -1.26 -4.69 116.55 119.44 1k5j n ASP 58 Ca 0.10 -2.75 -0.12 0.00 -1.38 0.00 0.00 54.79 50.64 1k5j n ASP 58 Cb 0.33 -1.37 -0.07 0.00 -1.04 0.00 0.00 41.12 38.97 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 4.47 1.49 0.21 -0.67 -1.05 -1.26 -4.94 118.70 116.96 1k5j s GLU 59 Ca 0.55 -1.56 -0.30 0.00 -0.15 0.00 0.00 54.97 53.50 1k5j s GLU 59 Cb 0.13 0.37 -0.09 0.00 -0.44 0.00 0.00 34.13 34.10 1k5j s GLU 59 CO 0.05 -0.57 1.24 -0.06 0.95 0.00 0.00 175.26 176.87 1k5j s PHE 60 N -3.85 3.34 -0.08 4.83 0.40 -1.26 -4.38 117.98 116.98 1k5j s PHE 60 Ca 0.32 1.37 0.04 0.00 -0.60 0.00 0.00 56.93 58.07 1k5j s PHE 60 Cb 0.03 -3.51 -0.01 0.00 0.51 0.00 0.00 43.02 40.04 1k5j s PHE 60 CO 0.14 -1.47 -0.23 -1.01 0.70 0.00 0.00 175.22 173.35 1k5j s HIS 61 N -0.20 2.54 -0.09 0.36 3.76 0.21 -3.14 115.29 118.74 1k5j s HIS 61 Ca 0.53 -0.86 0.01 0.00 -0.15 0.00 0.00 55.06 54.60 1k5j s HIS 61 Cb -0.35 -1.68 0.02 0.00 1.11 0.00 0.00 32.58 31.68 1k5j s HIS 61 CO 0.39 -0.30 -0.10 0.42 -0.85 0.00 0.00 174.74 174.30 1k5j s ILE 62 N 0.11 1.09 -0.10 0.60 1.01 -0.42 -0.40 121.20 123.10 1k5j s ILE 62 Ca -0.11 -0.40 0.00 0.00 0.00 0.00 0.00 60.65 60.14 1k5j s ILE 62 Cb -0.16 -1.04 -0.03 0.00 0.01 0.00 0.00 42.46 41.25 1k5j s ILE 62 CO 0.06 0.36 -0.09 0.54 0.00 0.00 0.00 174.94 175.81 1k5j s VAL 63 N 1.09 3.47 0.11 2.92 0.11 -0.77 0.09 120.40 127.41 1k5j s VAL 63 Ca -0.07 -0.54 0.04 0.00 -2.93 0.00 0.00 61.98 58.49 1k5j s VAL 63 Cb -0.14 -2.44 -0.04 0.00 -1.53 0.00 0.00 36.38 32.23 1k5j s VAL 63 CO -0.01 0.56 -0.11 -1.83 -3.33 0.00 0.00 175.10 170.37 1k5j s GLU 64 N -0.29 0.91 -0.15 1.54 -1.05 -0.26 -1.34 118.70 118.06 1k5j s GLU 64 Ca 0.03 -1.20 -0.09 0.00 -0.15 0.00 0.00 54.97 53.56 1k5j s GLU 64 Cb -0.13 -0.64 -0.05 0.00 -0.44 0.00 0.00 34.13 32.88 1k5j s GLU 64 CO 0.03 0.11 0.16 0.42 0.95 0.00 0.00 175.26 176.92 1k5j s ILE 65 N -2.42 5.43 -0.11 1.83 1.01 -0.14 -0.59 121.20 126.22 1k5j s ILE 65 Ca 0.07 0.26 0.01 0.00 0.00 0.00 0.00 60.65 61.00 1k5j s ILE 65 Cb -0.03 -3.46 -0.02 0.00 0.01 0.00 0.00 42.46 38.96 1k5j s ILE 65 CO 0.01 0.53 -0.14 -0.69 0.00 0.00 0.00 174.94 174.65 1k5j s VAL 66 N -0.40 2.97 0.23 2.92 1.01 0.52 0.52 120.40 128.16 1k5j s VAL 66 Ca 0.13 -0.71 -0.02 0.00 0.00 0.00 0.00 61.98 61.38 1k5j s VAL 66 Cb -0.12 -2.21 -0.03 0.00 0.00 0.00 0.00 36.38 34.02 1k5j s VAL 66 CO 0.02 0.54 0.22 0.42 0.00 0.00 0.00 175.10 176.31 1k5j s THR 67 N 0.05 0.00 -0.21 3.92 -4.23 -0.13 -3.45 115.64 111.60 1k5j s THR 67 Ca -0.05 -1.88 -0.10 0.00 -1.18 0.00 0.00 61.69 58.47 1k5j s THR 67 Cb -0.15 -2.46 -0.05 0.00 1.34 0.00 0.00 72.50 71.19 1k5j s THR 67 CO 0.04 0.00 0.15 0.00 -0.54 0.00 0.00 174.62 174.28 1k5j s GLN 68 N -4.02 4.17 -0.14 3.99 -2.07 -1.26 -1.10 119.66 119.22 1k5j s GLN 68 Ca 0.36 -0.20 0.01 0.00 -1.82 0.00 0.00 55.36 53.71 1k5j s GLN 68 Cb 0.05 -3.45 0.02 0.00 -1.09 0.00 0.00 33.01 28.54 1k5j s GLN 68 CO 0.13 0.23 -0.16 -2.00 -1.32 0.00 0.00 175.29 172.17 1k5j s GLU 69 N 0.55 2.46 -1.61 9.60 2.12 0.44 -4.74 118.70 127.52 1k5j s GLU 69 Ca 0.09 -0.63 -0.16 0.00 0.36 0.00 0.00 54.97 54.62 1k5j s GLU 69 Cb -0.12 -2.15 0.12 0.00 0.26 0.00 0.00 34.13 32.24 1k5j s GLU 69 CO 0.00 -0.16 0.88 0.39 -0.54 0.00 0.00 175.26 175.84 1k5j n GLU 70 N 4.51 -4.37 -0.97 4.30 1.02 -1.26 0.83 120.64 124.70 1k5j n GLU 70 Ca -0.18 0.49 0.00 0.00 -0.02 0.00 0.00 57.16 57.44 1k5j n GLU 70 Cb 0.51 -5.29 0.00 0.00 -0.02 0.00 0.00 31.44 26.63 1k5j n GLU 70 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 1k5j n GLY 71 N -1.55 0.31 3.37 0.62 0.00 -1.26 -4.99 105.19 101.69 1k5j n GLY 71 Ca 0.05 0.00 -0.31 0.00 0.00 0.00 0.00 46.02 45.77 1k5j n GLY 71 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1k5j s ALA 72 N -1.70 2.35 0.01 4.61 0.00 0.24 -5.10 121.76 122.17 1k5j s ALA 72 Ca 0.00 -1.22 -0.30 0.00 0.00 0.00 0.00 51.96 50.44 1k5j s ALA 72 Cb 0.00 -0.57 -0.05 0.00 0.00 0.00 0.00 23.12 22.50 1k5j s ALA 72 CO 0.00 0.54 1.26 -2.00 0.00 0.00 0.00 175.76 175.57 1k5j s GLU 73 N -1.19 4.36 -0.13 0.00 2.12 -1.26 0.17 118.70 122.76 1k5j s GLU 73 Ca 0.12 1.81 0.01 0.00 0.36 0.00 0.00 54.97 57.26 1k5j s GLU 73 Cb -0.10 -3.48 0.02 0.00 0.26 0.00 0.00 34.13 30.83 1k5j s GLU 73 CO 0.02 -0.42 -0.13 0.21 -0.54 0.00 0.00 175.26 174.40 1k5j s LYS 74 N 1.83 2.12 -0.04 4.30 2.20 -0.26 -4.83 119.74 125.06 1k5j s LYS 74 Ca 0.59 -0.50 0.02 0.00 -0.36 0.00 0.00 55.97 55.72 1k5j s LYS 74 Cb -0.29 -1.94 -0.03 0.00 -1.51 0.00 0.00 37.83 34.07 1k5j s LYS 74 CO 0.26 -0.19 -0.08 -1.54 -0.36 0.00 0.00 175.35 173.44 1k5j s SER 75 N 1.38 4.57 -0.26 1.43 1.04 -1.26 -0.95 113.70 119.65 1k5j s SER 75 Ca 0.02 -0.08 0.01 0.00 0.48 0.00 0.00 55.95 56.37 1k5j s SER 75 Cb -0.13 -1.10 0.07 0.00 0.10 0.00 0.00 66.02 64.96 1k5j s SER 75 CO -0.08 0.33 -0.01 -0.69 0.98 0.00 0.00 173.24 173.78 1k5j s VAL 76 N -0.86 1.50 0.24 5.02 1.01 0.18 -4.92 120.40 122.57 1k5j s VAL 76 Ca 0.14 -1.41 -0.31 0.00 0.00 0.00 0.00 61.98 60.40 1k5j s VAL 76 Cb -0.11 -1.89 -0.11 0.00 0.00 0.00 0.00 36.38 34.27 1k5j s VAL 76 CO 0.03 -0.29 1.64 -2.84 0.00 0.00 0.00 175.10 173.64 1k5j s PRO 77 N 1.37 4.14 0.00 2.72 0.02 -1.26 -0.97 135.00 141.02 1k5j s PRO 77 Ca -0.00 2.56 0.00 0.00 0.02 0.00 0.00 61.00 63.58 1k5j s PRO 77 Cb -0.19 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.27 1k5j s PRO 77 CO -0.10 -0.67 0.00 0.44 -0.33 0.00 0.00 177.00 176.34 1k5j n ILE 78 N 3.12 0.00 -3.63 2.83 -5.35 -0.45 -4.92 119.36 110.96 1k5j n ILE 78 Ca 0.12 -0.41 -0.14 0.00 -0.27 0.00 0.00 62.75 62.05 1k5j n ILE 78 Cb 0.37 0.96 -0.07 0.00 -1.74 0.00 0.00 39.64 39.16 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 -0.95 -1.80 -0.16 -1.28 0.00 -1.13 -5.02 121.76 111.42 1k5j s ALA 79 Ca 0.00 1.98 -0.00 0.00 0.00 0.00 0.00 51.96 53.94 1k5j s ALA 79 Cb 0.00 -1.15 0.04 0.00 0.00 0.00 0.00 23.12 22.01 1k5j s ALA 79 CO 0.00 -0.33 -0.07 0.99 0.00 0.00 0.00 175.76 176.34 1k5j s THR 80 N 0.28 1.24 0.26 0.00 2.01 -1.26 -1.86 115.64 116.32 1k5j s THR 80 Ca -0.00 -0.64 0.08 0.00 0.31 0.00 0.00 61.69 61.44 1k5j s THR 80 Cb -0.05 -1.34 -0.05 0.00 0.01 0.00 0.00 72.50 71.06 1k5j s THR 80 CO 0.01 0.21 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.27 1k5j s LEU 81 N 1.59 2.55 -0.29 4.42 1.43 0.47 -4.94 118.68 123.91 1k5j s LEU 81 Ca 0.02 -1.11 -0.13 0.00 -1.03 0.00 0.00 54.13 51.88 1k5j s LEU 81 Cb -0.15 -0.75 0.10 0.00 0.03 0.00 0.00 46.19 45.42 1k5j s LEU 81 CO -0.08 -0.21 0.67 -0.75 0.23 0.00 0.00 176.35 176.21 1k5j s LYS 82 N -3.65 0.65 0.24 1.70 2.20 -0.70 0.63 119.74 120.81 1k5j s LYS 82 Ca 0.27 1.34 -0.15 0.00 -0.36 0.00 0.00 55.97 57.08 1k5j s LYS 82 Cb 0.01 0.50 0.30 0.00 -1.51 0.00 0.00 37.83 37.13 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 7.49 -0.02 -0.00 4.03 0.11 -1.78 0.58 132.00 142.41 1k5j h PRO 83 Ca -0.24 0.00 0.00 0.00 0.11 0.00 0.00 66.00 65.87 1k5j h PRO 83 Cb 1.17 0.00 0.00 0.00 0.11 0.00 0.00 31.00 32.28 1k5j h PRO 83 CO 0.13 -0.01 -0.08 -1.13 -0.21 0.00 0.00 178.00 176.70 1k5j n SER 84 N -5.52 0.48 -0.00 -2.05 3.41 -1.26 -4.19 113.62 104.49 1k5j n SER 84 Ca 0.11 -0.69 -0.04 0.00 -0.26 0.00 0.00 58.87 57.99 1k5j n SER 84 Cb 0.42 -0.07 -0.01 0.00 -0.26 0.00 0.00 64.21 64.30 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 -0.87 0.72 -3.33 -1.33 2.08 -0.15 -5.01 119.36 111.47 1k5j n ILE 85 Ca 0.16 0.12 -0.13 0.00 0.56 0.00 0.00 62.75 63.47 1k5j n ILE 85 Cb 0.26 -1.64 -0.07 0.00 -0.75 0.00 0.00 39.64 37.45 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 -6.66 -0.42 0.21 1.39 1.98 0.19 -4.97 118.68 110.40 1k5j s LEU 86 Ca -0.06 -1.15 0.21 0.00 -2.89 0.00 0.00 54.13 50.24 1k5j s LEU 86 Cb 0.02 0.85 0.91 0.00 0.66 0.00 0.00 46.19 48.62 1k5j s LEU 86 CO 0.08 -0.28 1.65 -0.81 -1.89 0.00 0.00 176.35 175.10 1k5j n PRO 87 N 4.60 0.15 -3.84 0.98 -0.04 -1.18 -1.72 135.00 133.95 1k5j n PRO 87 Ca 0.08 0.40 -0.07 0.00 -0.04 0.00 0.00 63.50 63.87 1k5j n PRO 87 Cb 0.48 -1.80 -0.02 0.00 -0.04 0.00 0.00 33.50 32.11 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 -3.27 1.74 -0.11 0.54 0.23 -1.26 -1.44 119.30 115.73 1k5j s MET 88 Ca 0.04 -0.97 -0.14 0.00 -1.03 0.00 0.00 55.69 53.59 1k5j s MET 88 Cb 0.09 0.60 0.03 0.00 -1.53 0.00 0.00 34.83 34.02 1k5j s MET 88 CO 0.35 -0.79 0.37 0.00 -2.03 0.00 0.00 175.02 172.92 1k5j s ALA 89 N -3.91 -0.91 -0.24 3.16 0.00 0.16 -4.99 121.76 115.02 1k5j s ALA 89 Ca 0.11 0.88 -0.17 0.00 0.00 0.00 0.00 51.96 52.78 1k5j s ALA 89 Cb -0.05 -0.43 -0.03 0.00 0.00 0.00 0.00 23.12 22.60 1k5j s ALA 89 CO 0.06 -0.20 0.46 0.99 0.00 0.00 0.00 175.76 177.07 1k5j s THR 90 N -0.21 5.12 -0.02 0.00 2.01 -1.26 -1.32 115.64 119.96 1k5j s THR 90 Ca -0.04 0.80 -0.20 0.00 0.31 0.00 0.00 61.69 62.56 1k5j s THR 90 Cb -0.03 -3.78 -0.05 0.00 0.01 0.00 0.00 72.50 68.64 1k5j s THR 90 CO 0.02 0.14 0.56 -0.04 -0.69 0.00 0.00 174.62 174.61 1k5j s MET 91 N 1.97 4.28 -0.04 4.92 -1.94 0.14 -4.97 119.30 123.67 1k5j s MET 91 Ca 0.20 0.67 0.02 0.00 -1.71 0.00 0.00 55.69 54.87 1k5j s MET 91 Cb -0.15 -3.34 0.01 0.00 2.01 0.00 0.00 34.83 33.35 1k5j s MET 91 CO 0.09 0.37 -0.10 0.08 -0.01 0.00 0.00 175.02 175.46 1k5j s VAL 92 N -0.18 0.90 -1.52 -6.03 1.01 -1.26 -4.37 120.40 108.95 1k5j s VAL 92 Ca 0.30 -0.39 0.00 0.00 0.00 0.00 0.00 61.98 61.89 1k5j s VAL 92 Cb -0.18 -0.82 0.00 0.00 0.00 0.00 0.00 36.38 35.39 1k5j s VAL 92 CO 0.16 0.29 0.00 0.61 0.00 0.00 0.00 175.10 176.16 1k5j n GLY 93 N 3.52 1.46 3.38 4.51 0.00 -1.26 -4.96 105.19 111.84 1k5j n GLY 93 Ca -0.21 -0.26 -0.45 0.00 0.00 0.00 0.00 46.02 45.11 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 -2.47 5.16 -0.14 -0.61 1.01 -1.26 -5.02 121.20 117.86 1k5j s ILE 94 Ca 0.00 -1.06 0.02 0.00 0.00 0.00 0.00 60.65 59.61 1k5j s ILE 94 Cb 0.00 -4.21 0.01 0.00 0.01 0.00 0.00 42.46 38.26 1k5j s ILE 94 CO 0.00 -0.70 -0.20 -1.61 0.00 0.00 0.00 174.94 172.43 1k5j s GLU 95 N 1.84 3.09 0.10 2.79 2.02 -1.26 -1.32 118.70 125.95 1k5j s GLU 95 Ca 0.06 -0.82 0.10 0.00 0.02 0.00 0.00 54.97 54.32 1k5j s GLU 95 Cb -0.25 -2.49 -0.04 0.00 0.10 0.00 0.00 34.13 31.45 1k5j s GLU 95 CO 0.07 0.00 -0.23 -0.51 0.02 0.00 0.00 175.26 174.61 1k5j s LEU 96 N 0.79 2.44 -0.28 1.80 1.43 0.95 -4.90 118.68 120.91 1k5j s LEU 96 Ca -0.07 -0.63 -0.10 0.00 -1.03 0.00 0.00 54.13 52.30 1k5j s LEU 96 Cb -0.16 -1.36 -0.04 0.00 0.03 0.00 0.00 46.19 44.66 1k5j s LEU 96 CO -0.01 0.20 0.17 -0.89 0.23 0.00 0.00 176.35 176.05 1k5j s THR 97 N -1.02 5.08 0.76 5.49 2.01 -1.26 -0.35 115.64 126.34 1k5j s THR 97 Ca 0.15 0.05 -0.15 0.00 0.31 0.00 0.00 61.69 62.05 1k5j s THR 97 Cb -0.10 -3.43 0.05 0.00 0.01 0.00 0.00 72.50 69.03 1k5j s THR 97 CO 0.06 0.24 1.18 -0.81 -0.69 0.00 0.00 174.62 174.61 1k5j n PRO 98 N 5.03 0.44 -3.09 4.92 -0.04 -1.26 -4.48 135.00 136.53 1k5j n PRO 98 Ca -0.14 0.22 -0.34 0.00 -0.04 0.00 0.00 63.50 63.20 1k5j n PRO 98 Cb 0.52 -2.42 -0.06 0.00 -0.04 0.00 0.00 33.50 31.49 1k5j n PRO 98 CO 0.00 0.00 0.00 -1.25 -0.04 0.00 0.00 175.50 174.21 1k5j s PRO 99 N -3.82 4.13 -0.01 0.54 0.04 -1.26 -5.05 135.00 129.56 1k5j s PRO 99 Ca 0.75 0.80 -0.00 0.00 0.04 0.00 0.00 61.00 62.59 1k5j s PRO 99 Cb -0.32 -2.58 0.01 0.00 0.04 0.00 0.00 34.50 31.66 1k5j s PRO 99 CO 0.48 0.23 0.03 0.14 0.04 0.00 0.00 177.00 177.92 1k5j s VAL 100 N -1.83 -0.02 -0.13 -0.36 -7.23 -0.82 -5.02 120.40 104.99 1k5j s VAL 100 Ca 0.51 0.09 -0.02 0.00 -1.81 0.00 0.00 61.98 60.75 1k5j s VAL 100 Cb -0.13 -0.06 -0.02 0.00 0.56 0.00 0.00 36.38 36.73 1k5j s VAL 100 CO 0.18 0.04 -0.07 -0.89 -0.31 0.00 0.00 175.10 174.05 1k5j s THR 101 N 0.44 3.64 -0.19 5.32 2.01 -1.22 -0.91 115.64 124.73 1k5j s THR 101 Ca -0.04 -0.46 -0.06 0.00 0.31 0.00 0.00 61.69 61.44 1k5j s THR 101 Cb -0.05 -2.55 -0.03 0.00 0.01 0.00 0.00 72.50 69.87 1k5j s THR 101 CO -0.01 0.53 0.04 -0.36 -0.69 0.00 0.00 174.62 174.12 1k5j s PHE 102 N 0.06 3.16 -0.04 4.92 0.40 -0.02 -0.36 117.98 126.10 1k5j s PHE 102 Ca -0.02 -0.13 0.05 0.00 -0.60 0.00 0.00 56.93 56.24 1k5j s PHE 102 Cb -0.14 -2.09 -0.01 0.00 0.51 0.00 0.00 43.02 41.30 1k5j s PHE 102 CO 0.03 -0.01 -0.20 0.50 0.70 0.00 0.00 175.22 176.24 1k5j s ARG 103 N 0.65 2.03 -0.90 0.44 3.52 0.24 -1.49 118.95 123.45 1k5j s ARG 103 Ca 0.02 -0.73 -0.22 0.00 -0.13 0.00 0.00 55.73 54.67 1k5j s ARG 103 Cb -0.13 -1.78 0.08 0.00 -1.56 0.00 0.00 34.95 31.56 1k5j s ARG 103 CO 0.02 0.32 1.25 -1.17 -0.81 0.00 0.00 175.30 174.91 1k5j s LEU 104 N -0.11 4.11 0.33 -0.88 2.96 0.79 -1.10 118.68 124.77 1k5j s LEU 104 Ca -0.02 -1.44 0.03 0.00 -0.22 0.00 0.00 54.13 52.47 1k5j s LEU 104 Cb -0.12 -2.49 0.59 0.00 0.50 0.00 0.00 46.19 44.67 1k5j s LEU 104 CO 0.02 -1.40 1.91 0.50 -1.32 0.00 0.00 176.35 176.07 1k5j h LYS 105 N 9.48 0.67 -2.88 1.98 3.64 -0.67 -3.45 116.57 125.35 1k5j h LYS 105 Ca 0.05 -0.10 -0.09 0.00 -1.27 0.00 0.00 60.65 59.23 1k5j h LYS 105 Cb 1.03 -0.12 -0.18 0.00 -0.41 0.00 0.00 32.23 32.55 1k5j h LYS 105 CO 1.27 0.58 -0.12 0.00 -2.27 0.00 0.00 179.45 178.91 1k5j s ALA 106 N -5.26 -1.04 0.00 5.00 0.00 -1.15 -4.92 121.76 114.39 1k5j s ALA 106 Ca -0.09 0.47 0.00 0.00 0.00 0.00 0.00 51.96 52.34 1k5j s ALA 106 Cb 0.16 0.20 0.00 0.00 0.00 0.00 0.00 23.12 23.48 1k5j s ALA 106 CO 0.77 -0.38 0.00 0.41 0.00 0.00 0.00 175.76 176.56 1k5j n GLY 107 N 0.83 2.42 0.11 0.00 0.00 -1.19 -1.30 105.19 106.06 1k5j n GLY 107 Ca -0.20 -1.71 -0.08 0.00 0.00 0.00 0.00 46.02 44.03 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 0.18 -4.15 1.61 4.64 -1.88 -3.40 113.55 110.55 1k5j h SER 108 Ca 0.00 -0.16 0.00 0.00 -0.47 0.00 0.00 61.79 61.16 1k5j h SER 108 Cb 0.00 -0.06 0.00 0.00 -0.31 0.00 0.00 62.40 62.03 1k5j h SER 108 CO 0.00 0.98 0.00 0.61 -0.87 0.00 0.00 176.83 177.55 1k5j n GLY 109 N 0.92 -2.15 3.77 -0.77 0.00 -1.26 -0.35 105.19 105.35 1k5j n GLY 109 Ca -0.03 -1.55 -0.37 0.00 0.00 0.00 0.00 46.02 44.08 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 -0.19 3.73 -0.10 1.61 0.04 -1.26 -3.96 135.00 134.87 1k5j s PRO 110 Ca 0.00 1.73 0.02 0.00 0.04 0.00 0.00 61.00 62.79 1k5j s PRO 110 Cb 0.00 -2.36 0.01 0.00 0.04 0.00 0.00 34.50 32.19 1k5j s PRO 110 CO 0.00 -0.56 -0.16 -1.17 0.04 0.00 0.00 177.00 175.14 1k5j s LEU 111 N -3.11 1.79 -0.06 -3.56 0.20 0.41 -1.01 118.68 113.34 1k5j s LEU 111 Ca 0.64 -0.44 -0.02 0.00 0.69 0.00 0.00 54.13 55.01 1k5j s LEU 111 Cb -0.27 -1.12 -0.04 0.00 -0.43 0.00 0.00 46.19 44.33 1k5j s LEU 111 CO 0.33 0.04 0.04 -0.31 -0.29 0.00 0.00 176.35 176.16 1k5j s TYR 112 N 0.84 3.26 -0.11 5.38 1.51 0.79 -0.53 117.35 128.49 1k5j s TYR 112 Ca -0.09 0.24 0.02 0.00 -1.01 0.00 0.00 57.07 56.23 1k5j s TYR 112 Cb -0.15 -1.79 0.01 0.00 -0.11 0.00 0.00 41.96 39.92 1k5j s TYR 112 CO 0.01 0.53 -0.18 0.42 -1.11 0.00 0.00 175.55 175.22 1k5j s ILE 113 N -1.00 1.71 0.18 2.71 1.01 -0.44 -1.24 121.20 124.12 1k5j s ILE 113 Ca 0.17 -0.78 0.08 0.00 0.00 0.00 0.00 60.65 60.11 1k5j s ILE 113 Cb -0.12 -1.52 -0.04 0.00 0.01 0.00 0.00 42.46 40.79 1k5j s ILE 113 CO 0.06 0.48 -0.05 -0.94 0.00 0.00 0.00 174.94 174.50 1k5j s SER 114 N 0.77 4.53 0.10 3.58 1.04 0.29 -1.29 113.70 122.72 1k5j s SER 114 Ca -0.10 -0.48 -0.25 0.00 0.48 0.00 0.00 55.95 55.60 1k5j s SER 114 Cb -0.16 -0.88 0.09 0.00 0.10 0.00 0.00 66.02 65.17 1k5j s SER 114 CO 0.01 0.10 1.14 -0.83 0.98 0.00 0.00 173.24 174.64 1k5j s GLY 115 N -2.89 -0.02 -0.18 7.32 0.00 -0.34 -1.01 107.32 110.20 1k5j s GLY 115 Ca 0.26 -0.12 0.01 0.00 0.00 0.00 0.00 44.72 44.87 1k5j s GLY 115 CO 0.17 3.30 -0.19 1.20 0.00 0.00 0.00 173.10 177.58 1k5j s GLN 116 N -2.18 3.03 -0.52 2.90 -0.21 0.12 0.44 119.66 123.24 1k5j s GLN 116 Ca 0.24 -0.81 -0.19 0.00 0.02 0.00 0.00 55.36 54.62 1k5j s GLN 116 Cb -0.01 -2.60 0.07 0.00 1.00 0.00 0.00 33.01 31.46 1k5j s GLN 116 CO 0.02 -0.19 0.62 -1.58 -2.12 0.00 0.00 175.29 172.04 1k5j s HIS 117 N 1.27 3.06 -0.14 0.91 5.65 0.12 -1.09 115.29 125.07 1k5j s HIS 117 Ca 0.04 -0.65 -0.05 0.00 0.25 0.00 0.00 55.06 54.65 1k5j s HIS 117 Cb -0.13 -3.59 -0.04 0.00 -1.18 0.00 0.00 32.58 27.64 1k5j s HIS 117 CO -0.11 -1.06 0.04 0.14 -0.65 0.00 0.00 174.74 173.10 1k5j s VAL 118 N 2.54 4.59 0.00 0.89 -7.23 -0.43 -0.63 120.40 120.14 1k5j s VAL 118 Ca 0.13 -0.12 0.00 0.00 -1.81 0.00 0.00 61.98 60.18 1k5j s VAL 118 Cb -0.21 -3.01 0.00 0.00 0.56 0.00 0.00 36.38 33.72 1k5j s VAL 118 CO 0.10 0.53 0.17 0.00 -0.31 0.00 0.00 175.10 175.59