#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 -0.08 0.35 2.46 2.96 -0.54 -4.97 118.68 118.86 1k5j s LEU 17 Ca 0.00 0.61 -0.28 0.00 -0.22 0.00 0.00 54.13 54.24 1k5j s LEU 17 Cb 0.00 0.79 -0.11 0.00 0.50 0.00 0.00 46.19 47.37 1k5j s LEU 17 CO 0.00 -0.21 1.44 0.27 -1.32 0.00 0.00 176.35 176.52 1k5j s ILE 18 N 2.00 2.27 0.17 6.68 -4.36 -1.26 0.07 121.20 126.76 1k5j s ILE 18 Ca -0.03 0.27 0.04 0.00 -0.26 0.00 0.00 60.65 60.66 1k5j s ILE 18 Cb -0.11 -3.17 -0.05 0.00 1.25 0.00 0.00 42.46 40.38 1k5j s ILE 18 CO -0.09 0.06 -0.06 0.86 0.24 0.00 0.00 174.94 175.95 1k5j s TRP 19 N -1.03 1.29 -0.23 1.37 -0.00 0.19 -4.79 118.94 115.75 1k5j s TRP 19 Ca 0.52 -0.86 -0.32 0.00 -0.00 0.00 0.00 56.10 55.45 1k5j s TRP 19 Cb -0.44 -0.70 0.16 0.00 -0.00 0.00 0.00 33.47 32.49 1k5j s TRP 19 CO 0.59 -0.02 1.24 0.20 -0.00 0.00 0.00 176.95 178.96 1k5j s GLY 20 N -3.19 -0.13 0.09 5.86 0.00 -1.26 -1.13 107.32 107.56 1k5j s GLY 20 Ca 0.20 2.18 -0.11 0.00 0.00 0.00 0.00 44.72 46.99 1k5j s GLY 20 CO 0.02 0.85 0.25 0.00 0.00 0.00 0.00 173.10 174.23 1k5j s GLU 22 N -3.55 2.65 0.02 0.00 2.12 -1.26 -1.21 118.70 117.46 1k5j s GLU 22 Ca 0.02 -0.80 0.08 0.00 0.36 0.00 0.00 54.97 54.63 1k5j s GLU 22 Cb 0.03 -2.30 -0.03 0.00 0.26 0.00 0.00 34.13 32.09 1k5j s GLU 22 CO -0.10 0.44 -0.25 -0.51 -0.54 0.00 0.00 175.26 174.31 1k5j s LEU 23 N -0.28 2.21 0.37 2.70 1.43 0.32 -4.93 118.68 120.49 1k5j s LEU 23 Ca 0.01 -0.51 -0.13 0.00 -1.03 0.00 0.00 54.13 52.47 1k5j s LEU 23 Cb -0.13 -1.35 0.04 0.00 0.03 0.00 0.00 46.19 44.79 1k5j s LEU 23 CO 0.03 0.28 0.72 0.54 0.23 0.00 0.00 176.35 178.15 1k5j s ASN 24 N -1.02 0.17 0.25 2.29 2.20 -0.89 -0.54 114.94 117.40 1k5j s ASN 24 Ca 0.11 -1.17 -0.04 0.00 -0.94 0.00 0.00 52.86 50.82 1k5j s ASN 24 Cb -0.10 0.80 0.48 0.00 -2.00 0.00 0.00 41.25 40.43 1k5j s ASN 24 CO 0.01 -1.58 1.70 -0.08 -2.94 0.00 0.00 177.10 174.21 1k5j h GLU 25 N 2.03 0.33 0.00 3.55 4.81 -0.72 -1.03 114.58 123.54 1k5j h GLU 25 Ca -0.30 -0.02 -0.04 0.00 -0.13 0.00 0.00 59.36 58.86 1k5j h GLU 25 Cb 1.25 -0.07 -0.01 0.00 0.63 0.00 0.00 28.75 30.55 1k5j h GLU 25 CO 0.39 0.22 -0.21 1.96 -0.73 0.00 0.00 179.01 180.64 1k5j h GLN 26 N 0.34 0.00 -2.30 1.92 4.20 -1.97 -3.38 115.11 113.92 1k5j h GLN 26 Ca 0.42 0.00 -0.58 0.00 0.06 0.00 0.00 58.65 58.55 1k5j h GLN 26 Cb 0.70 0.00 -0.39 0.00 0.30 0.00 0.00 27.48 28.09 1k5j h GLN 26 CO -0.47 0.21 -0.95 0.09 -0.67 0.00 0.00 178.83 177.03 1k5j n ASN 27 N -3.15 0.39 0.14 1.46 3.02 -0.50 -4.96 115.26 111.65 1k5j n ASN 27 Ca 0.03 -2.64 0.12 0.00 -0.03 0.00 0.00 54.58 52.06 1k5j n ASN 27 Cb 0.61 -0.61 0.52 0.00 -0.61 0.00 0.00 39.78 39.70 1k5j n ASN 27 CO 0.00 0.00 0.00 0.29 -2.62 0.00 0.00 177.26 174.93 1k5j n LYS 28 N 2.13 0.19 -4.41 3.52 5.02 -0.57 -2.09 118.16 121.96 1k5j n LYS 28 Ca 0.26 0.48 -0.22 0.00 -2.02 0.00 0.00 58.31 56.80 1k5j n LYS 28 Cb 0.48 -1.91 -0.13 0.00 -0.02 0.00 0.00 35.03 33.45 1k5j n LYS 28 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 1k5j s THR 29 N -3.38 1.43 -0.09 -0.18 2.01 -1.26 -0.20 115.64 113.97 1k5j s THR 29 Ca 0.03 -1.23 -0.04 0.00 0.31 0.00 0.00 61.69 60.75 1k5j s THR 29 Cb 0.09 -1.29 0.04 0.00 0.01 0.00 0.00 72.50 71.35 1k5j s THR 29 CO 0.35 0.02 0.20 0.12 -0.69 0.00 0.00 174.62 174.63 1k5j s PHE 30 N -0.96 -0.25 -0.09 4.92 5.36 -0.60 -5.00 117.98 121.35 1k5j s PHE 30 Ca 0.04 0.63 0.01 0.00 -0.96 0.00 0.00 56.93 56.65 1k5j s PHE 30 Cb -0.09 -0.01 -0.02 0.00 -0.34 0.00 0.00 43.02 42.56 1k5j s PHE 30 CO 0.02 -0.20 -0.12 -2.00 -1.46 0.00 0.00 175.22 171.47 1k5j s GLU 31 N 1.15 3.01 -0.47 10.12 2.12 -1.26 -0.45 118.70 132.91 1k5j s GLU 31 Ca -0.09 -0.66 -0.14 0.00 0.36 0.00 0.00 54.97 54.44 1k5j s GLU 31 Cb -0.10 -2.55 0.08 0.00 0.26 0.00 0.00 34.13 31.81 1k5j s GLU 31 CO -0.07 0.42 0.38 0.12 -0.54 0.00 0.00 175.26 175.57 1k5j s PHE 32 N -0.19 3.27 -0.38 5.30 5.36 0.10 -4.97 117.98 126.48 1k5j s PHE 32 Ca 0.01 -1.10 -0.05 0.00 -0.96 0.00 0.00 56.93 54.83 1k5j s PHE 32 Cb -0.13 -3.20 0.08 0.00 -0.34 0.00 0.00 43.02 39.42 1k5j s PHE 32 CO 0.03 -0.83 0.17 0.15 -1.46 0.00 0.00 175.22 173.27 1k5j s LYS 33 N 1.59 2.34 4.29 10.12 3.01 -1.26 -1.14 119.74 138.69 1k5j s LYS 33 Ca 0.04 -1.52 0.00 0.00 -1.01 0.00 0.00 55.97 53.47 1k5j s LYS 33 Cb -0.25 -3.54 0.00 0.00 -1.01 0.00 0.00 37.83 33.03 1k5j s LYS 33 CO 0.05 -0.90 0.00 -1.91 0.51 0.00 0.00 175.35 173.11 1k5j n GLU 42 N 4.72 0.00 -2.78 1.68 4.07 -1.26 -5.01 120.64 122.07 1k5j n GLU 42 Ca -0.08 0.00 -0.32 0.00 -0.06 0.00 0.00 57.16 56.70 1k5j n GLU 42 Cb 0.43 0.00 -0.05 0.00 -0.06 0.00 0.00 31.44 31.76 1k5j n GLU 42 CO 0.00 0.00 0.00 -1.01 -0.06 0.00 0.00 177.13 176.06 1k5j s HIS 43 N 0.00 3.40 -0.21 4.31 4.02 -1.26 -5.02 115.29 120.53 1k5j s HIS 43 Ca 0.00 1.35 -0.13 0.00 1.02 0.00 0.00 55.06 57.30 1k5j s HIS 43 Cb 0.00 -2.67 0.06 0.00 -1.02 0.00 0.00 32.58 28.95 1k5j s HIS 43 CO 0.00 -0.14 0.52 -1.14 1.02 0.00 0.00 174.74 175.00 1k5j s GLN 44 N -3.55 0.53 -0.26 1.40 0.74 -1.26 -4.32 119.66 112.94 1k5j s GLN 44 Ca 0.57 0.91 -0.07 0.00 0.05 0.00 0.00 55.36 56.82 1k5j s GLN 44 Cb -0.10 0.09 -0.01 0.00 1.10 0.00 0.00 33.01 34.09 1k5j s GLN 44 CO 0.24 -0.14 0.06 -1.17 -0.55 0.00 0.00 175.29 173.72 1k5j s LEU 45 N 1.25 3.50 -0.28 3.68 0.20 0.67 -0.45 118.68 127.25 1k5j s LEU 45 Ca -0.08 -0.41 -0.09 0.00 0.69 0.00 0.00 54.13 54.24 1k5j s LEU 45 Cb -0.06 -1.88 -0.03 0.00 -0.43 0.00 0.00 46.19 43.79 1k5j s LEU 45 CO -0.12 -0.09 0.13 0.00 -0.29 0.00 0.00 176.35 175.98 1k5j s ALA 46 N 1.56 3.30 0.42 5.97 0.00 -0.21 0.11 121.76 132.91 1k5j s ALA 46 Ca 0.05 -1.20 -0.22 0.00 0.00 0.00 0.00 51.96 50.59 1k5j s ALA 46 Cb -0.16 -2.28 -0.10 0.00 0.00 0.00 0.00 23.12 20.58 1k5j s ALA 46 CO 0.02 -0.63 1.00 -0.51 0.00 0.00 0.00 175.76 175.64 1k5j s LEU 47 N 1.66 4.03 0.04 0.00 1.43 -0.41 0.12 118.68 125.54 1k5j s LEU 47 Ca 0.06 1.86 0.00 0.00 -1.03 0.00 0.00 54.13 55.02 1k5j s LEU 47 Cb -0.16 -4.37 0.00 0.00 0.03 0.00 0.00 46.19 41.69 1k5j s LEU 47 CO 0.06 -0.45 0.00 0.54 0.23 0.00 0.00 176.35 176.73 1k5j n ARG 48 N -0.39 0.00 -3.86 1.70 5.12 -0.24 -4.54 116.66 114.45 1k5j n ARG 48 Ca 0.06 0.00 -0.09 0.00 -1.93 0.00 0.00 57.85 55.89 1k5j n ARG 48 Cb 0.52 -0.48 -0.07 0.00 -1.16 0.00 0.00 32.46 31.26 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 0.14 -0.06 0.55 -4.23 -1.20 0.52 115.64 109.36 1k5j s THR 49 Ca 0.00 -1.14 0.02 0.00 -1.18 0.00 0.00 61.69 59.39 1k5j s THR 49 Cb 0.00 -1.27 0.02 0.00 1.34 0.00 0.00 72.50 72.59 1k5j s THR 49 CO 0.00 -0.63 -0.08 -0.69 -0.54 0.00 0.00 174.62 172.68 1k5j s VAL 50 N -3.65 0.84 0.01 2.29 1.01 -0.44 -0.53 120.40 119.94 1k5j s VAL 50 Ca 0.03 -0.30 -0.15 0.00 0.00 0.00 0.00 61.98 61.56 1k5j s VAL 50 Cb 0.04 -0.80 0.02 0.00 0.00 0.00 0.00 36.38 35.64 1k5j s VAL 50 CO -0.10 0.29 0.32 0.00 0.00 0.00 0.00 175.10 175.62 1k5j s LEU 52 N -1.62 4.13 0.59 0.00 1.43 -0.54 -0.07 118.68 122.60 1k5j s LEU 52 Ca -0.10 0.77 -0.15 0.00 -1.03 0.00 0.00 54.13 53.62 1k5j s LEU 52 Cb -0.03 -3.56 -0.04 0.00 0.03 0.00 0.00 46.19 42.59 1k5j s LEU 52 CO 0.01 -0.12 1.03 -0.83 0.23 0.00 0.00 176.35 176.68 1k5j s GLY 53 N -2.78 1.99 0.34 -3.19 0.00 -0.15 -4.93 107.32 98.61 1k5j s GLY 53 Ca 0.45 0.23 0.26 0.00 0.00 0.00 0.00 44.72 45.66 1k5j s GLY 53 CO 0.26 0.53 1.79 1.29 0.00 0.00 0.00 173.10 176.97 1k5j h ASP 54 N 0.32 0.00 -0.40 1.64 2.03 -1.98 -2.24 116.42 115.79 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 -2.44 2.48 -2.11 4.15 4.76 -1.26 -4.97 118.16 118.77 1k5j n LYS 55 Ca 0.01 -2.24 -0.40 0.00 -2.87 0.00 0.00 58.31 52.81 1k5j n LYS 55 Cb 0.21 -1.51 -0.01 0.00 -1.84 0.00 0.00 35.03 31.87 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 -1.49 3.35 0.29 7.82 0.00 -0.85 -4.85 121.76 126.03 1k5j s ALA 56 Ca 0.39 1.21 -0.30 0.00 0.00 0.00 0.00 51.96 53.26 1k5j s ALA 56 Cb 0.23 -3.47 -0.12 0.00 0.00 0.00 0.00 23.12 19.75 1k5j s ALA 56 CO 0.32 -0.71 1.44 1.17 0.00 0.00 0.00 175.76 177.98 1k5j n LYS 57 N 0.42 2.31 -1.51 0.00 4.81 -1.25 -4.83 118.16 118.10 1k5j n LYS 57 Ca 0.02 0.82 -0.41 0.00 -0.87 0.00 0.00 58.31 57.87 1k5j n LYS 57 Cb 0.43 -2.50 -0.04 0.00 0.02 0.00 0.00 35.03 32.94 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 1.70 3.13 -3.89 3.14 4.64 -1.26 -4.69 116.55 119.32 1k5j n ASP 58 Ca 0.08 -2.74 -0.12 0.00 -1.38 0.00 0.00 54.79 50.63 1k5j n ASP 58 Cb 0.35 -1.38 -0.07 0.00 -1.04 0.00 0.00 41.12 38.98 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 4.59 1.51 0.21 -0.67 -1.05 -1.26 -4.94 118.70 117.09 1k5j s GLU 59 Ca 0.55 -1.52 -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 0.06 -0.59 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 -4.39 117.98 116.98 1k5j s PHE 60 Ca 0.31 1.36 0.04 0.00 -0.60 0.00 0.00 56.93 58.04 1k5j s PHE 60 Cb 0.02 -3.51 -0.01 0.00 0.51 0.00 0.00 43.02 40.03 1k5j s PHE 60 CO 0.13 -1.48 -0.22 -1.01 0.70 0.00 0.00 175.22 173.34 1k5j s HIS 61 N -0.12 2.55 -0.09 0.36 3.76 0.17 -3.11 115.29 118.81 1k5j s HIS 61 Ca 0.54 -0.79 0.01 0.00 -0.15 0.00 0.00 55.06 54.66 1k5j s HIS 61 Cb -0.35 -1.67 0.02 0.00 1.11 0.00 0.00 32.58 31.69 1k5j s HIS 61 CO 0.39 -0.26 -0.09 0.42 -0.85 0.00 0.00 174.74 174.34 1k5j s ILE 62 N 0.04 1.02 -0.10 0.60 1.01 -0.44 -0.43 121.20 122.90 1k5j s ILE 62 Ca -0.09 -0.35 -0.00 0.00 0.00 0.00 0.00 60.65 60.21 1k5j s ILE 62 Cb -0.15 -0.99 -0.03 0.00 0.01 0.00 0.00 42.46 41.30 1k5j s ILE 62 CO 0.06 0.35 -0.09 0.54 0.00 0.00 0.00 174.94 175.80 1k5j s VAL 63 N 1.18 3.51 0.11 2.92 0.11 -0.79 0.08 120.40 127.52 1k5j s VAL 63 Ca -0.05 -0.53 0.05 0.00 -2.93 0.00 0.00 61.98 58.52 1k5j s VAL 63 Cb -0.14 -2.46 -0.04 0.00 -1.53 0.00 0.00 36.38 32.21 1k5j s VAL 63 CO -0.02 0.56 -0.12 -1.83 -3.33 0.00 0.00 175.10 170.36 1k5j s GLU 64 N -0.26 0.94 -0.16 1.54 -1.05 -0.23 -1.42 118.70 118.05 1k5j s GLU 64 Ca 0.03 -1.22 -0.08 0.00 -0.15 0.00 0.00 54.97 53.55 1k5j s GLU 64 Cb -0.13 -0.68 -0.04 0.00 -0.44 0.00 0.00 34.13 32.84 1k5j s GLU 64 CO 0.03 0.11 0.14 0.42 0.95 0.00 0.00 175.26 176.91 1k5j s ILE 65 N -2.43 5.46 -0.10 1.83 1.01 -0.24 -0.59 121.20 126.14 1k5j s ILE 65 Ca 0.08 0.21 0.02 0.00 0.00 0.00 0.00 60.65 60.96 1k5j s ILE 65 Cb -0.03 -3.44 -0.02 0.00 0.01 0.00 0.00 42.46 38.99 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 -0.39 2.90 0.00 2.92 1.01 0.59 0.53 120.40 127.95 1k5j s VAL 66 Ca 0.12 -0.74 0.00 0.00 0.00 0.00 0.00 61.98 61.36 1k5j s VAL 66 Cb -0.12 -2.18 0.00 0.00 0.00 0.00 0.00 36.38 34.09 1k5j s VAL 66 CO 0.01 0.55 0.00 0.35 0.00 0.00 0.00 175.10 176.01 1k5j n THR 67 N 3.17 0.00 -1.82 3.92 -2.24 -1.26 -3.35 114.28 112.70 1k5j n THR 67 Ca -0.18 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.60 1k5j n THR 67 Cb 0.53 -0.04 0.00 0.00 -2.10 0.00 0.00 70.33 68.72 1k5j n THR 67 CO 0.00 0.00 0.00 1.17 -0.57 0.00 0.00 175.07 175.67 1k5j n LYS 74 N -0.49 -3.91 -4.87 -0.78 4.81 -1.26 -5.07 118.16 106.59 1k5j n LYS 74 Ca 0.00 2.82 -0.33 0.00 -0.87 0.00 0.00 58.31 59.94 1k5j n LYS 74 Cb 0.02 -3.25 -0.14 0.00 0.02 0.00 0.00 35.03 31.68 1k5j n LYS 74 CO 0.00 0.00 0.00 -1.54 1.17 0.00 0.00 177.40 177.03 1k5j s SER 75 N -1.74 3.97 -0.27 3.14 1.04 -1.26 -4.95 113.70 113.63 1k5j s SER 75 Ca 0.00 -0.26 0.01 0.00 0.48 0.00 0.00 55.95 56.18 1k5j s SER 75 Cb 0.00 -1.11 0.08 0.00 0.10 0.00 0.00 66.02 65.09 1k5j s SER 75 CO 0.00 0.28 0.01 -0.69 0.98 0.00 0.00 173.24 173.82 1k5j s VAL 76 N -0.33 1.44 0.24 5.02 1.01 0.19 -4.92 120.40 123.03 1k5j s VAL 76 Ca 0.03 -1.43 -0.31 0.00 0.00 0.00 0.00 61.98 60.27 1k5j s VAL 76 Cb -0.13 -1.88 -0.12 0.00 0.00 0.00 0.00 36.38 34.26 1k5j s VAL 76 CO 0.02 -0.34 1.68 -2.84 0.00 0.00 0.00 175.10 173.62 1k5j s PRO 77 N 1.39 4.12 0.00 2.72 0.02 -1.26 -1.08 135.00 140.91 1k5j s PRO 77 Ca 0.01 2.60 0.00 0.00 0.02 0.00 0.00 61.00 63.63 1k5j s PRO 77 Cb -0.18 -3.06 0.00 0.00 0.02 0.00 0.00 34.50 31.28 1k5j s PRO 77 CO -0.11 -0.71 0.00 0.44 -0.33 0.00 0.00 177.00 176.28 1k5j n ILE 78 N 3.36 0.00 -3.63 2.83 -5.35 -0.51 -4.92 119.36 111.14 1k5j n ILE 78 Ca 0.13 -0.42 -0.14 0.00 -0.27 0.00 0.00 62.75 62.06 1k5j n ILE 78 Cb 0.36 0.96 -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 -0.96 -1.79 -0.17 -1.28 0.00 -1.13 -5.02 121.76 111.41 1k5j s ALA 79 Ca 0.00 2.02 -0.00 0.00 0.00 0.00 0.00 51.96 53.97 1k5j s ALA 79 Cb 0.00 -1.18 0.04 0.00 0.00 0.00 0.00 23.12 21.98 1k5j s ALA 79 CO 0.00 -0.33 -0.06 0.99 0.00 0.00 0.00 175.76 176.35 1k5j s THR 80 N 0.36 1.21 0.28 0.00 2.01 -1.26 -1.89 115.64 116.34 1k5j s THR 80 Ca 0.00 -0.70 0.09 0.00 0.31 0.00 0.00 61.69 61.39 1k5j s THR 80 Cb -0.05 -1.37 -0.05 0.00 0.01 0.00 0.00 72.50 71.04 1k5j s THR 80 CO 0.01 0.14 -0.12 -0.76 -0.69 0.00 0.00 174.62 173.19 1k5j s LEU 81 N 1.59 2.58 -0.29 4.42 1.43 0.42 -4.94 118.68 123.89 1k5j s LEU 81 Ca 0.00 -1.12 -0.13 0.00 -1.03 0.00 0.00 54.13 51.86 1k5j s LEU 81 Cb -0.15 -0.83 0.11 0.00 0.03 0.00 0.00 46.19 45.35 1k5j s LEU 81 CO -0.08 -0.18 0.69 -0.75 0.23 0.00 0.00 176.35 176.26 1k5j s LYS 82 N -3.63 0.61 0.24 1.70 2.20 -0.59 0.46 119.74 120.73 1k5j s LYS 82 Ca 0.29 1.32 -0.15 0.00 -0.36 0.00 0.00 55.97 57.07 1k5j s LYS 82 Cb 0.00 0.56 0.29 0.00 -1.51 0.00 0.00 37.83 37.18 1k5j s LYS 82 CO 0.12 -0.17 1.52 -2.30 -0.36 0.00 0.00 175.35 174.16 1k5j n PRO 83 N 4.96 -0.19 0.00 4.03 -0.02 -1.26 0.54 135.00 143.06 1k5j n PRO 83 Ca -0.15 1.51 0.15 0.00 -2.02 0.00 0.00 63.50 62.99 1k5j n PRO 83 Cb 0.53 -2.25 0.67 0.00 -0.02 0.00 0.00 33.50 32.44 1k5j n PRO 83 CO 0.00 0.00 0.00 -1.13 1.98 0.00 0.00 175.50 176.35 1k5j n SER 84 N -5.48 0.48 0.00 2.55 3.41 -1.26 -4.17 113.62 109.14 1k5j n SER 84 Ca 0.11 -0.74 -0.03 0.00 -0.26 0.00 0.00 58.87 57.96 1k5j n SER 84 Cb 0.42 -0.06 -0.01 0.00 -0.26 0.00 0.00 64.21 64.29 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 -0.85 0.53 -3.32 -1.33 2.08 -0.07 -5.01 119.36 111.40 1k5j n ILE 85 Ca 0.17 0.10 -0.11 0.00 0.56 0.00 0.00 62.75 63.46 1k5j n ILE 85 Cb 0.25 -1.59 -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 -6.48 -0.56 0.22 1.39 0.20 0.19 -4.96 118.68 108.68 1k5j s LEU 86 Ca -0.04 -1.04 0.22 0.00 0.69 0.00 0.00 54.13 53.96 1k5j s LEU 86 Cb 0.01 0.99 0.93 0.00 -0.43 0.00 0.00 46.19 47.69 1k5j s LEU 86 CO 0.05 -0.28 1.67 -0.81 -0.29 0.00 0.00 176.35 176.70 1k5j n PRO 87 N 4.65 0.17 -3.85 0.98 -0.04 -1.19 -1.53 135.00 134.18 1k5j n PRO 87 Ca 0.07 0.41 -0.07 0.00 -0.04 0.00 0.00 63.50 63.87 1k5j n PRO 87 Cb 0.49 -1.82 -0.02 0.00 -0.04 0.00 0.00 33.50 32.10 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 -3.28 1.74 -0.09 0.54 0.23 -1.26 -1.46 119.30 115.72 1k5j s MET 88 Ca 0.04 -0.99 -0.14 0.00 -1.03 0.00 0.00 55.69 53.58 1k5j s MET 88 Cb 0.09 0.59 0.03 0.00 -1.53 0.00 0.00 34.83 34.02 1k5j s MET 88 CO 0.36 -0.79 0.34 0.00 -2.03 0.00 0.00 175.02 172.91 1k5j s ALA 89 N -3.92 -0.86 -0.25 3.16 0.00 0.33 -4.99 121.76 115.23 1k5j s ALA 89 Ca 0.12 0.76 -0.16 0.00 0.00 0.00 0.00 51.96 52.68 1k5j s ALA 89 Cb -0.05 -0.33 -0.04 0.00 0.00 0.00 0.00 23.12 22.70 1k5j s ALA 89 CO 0.06 -0.21 0.40 0.99 0.00 0.00 0.00 175.76 177.01 1k5j s THR 90 N -0.39 5.16 -0.02 0.00 2.01 -1.26 -1.32 115.64 119.83 1k5j s THR 90 Ca -0.05 0.66 -0.19 0.00 0.31 0.00 0.00 61.69 62.42 1k5j s THR 90 Cb -0.03 -3.73 -0.05 0.00 0.01 0.00 0.00 72.50 68.69 1k5j s THR 90 CO 0.02 0.17 0.55 -0.04 -0.69 0.00 0.00 174.62 174.64 1k5j s MET 91 N 1.87 4.27 -0.04 4.92 -1.94 0.18 -4.96 119.30 123.61 1k5j s MET 91 Ca 0.17 0.66 0.02 0.00 -1.71 0.00 0.00 55.69 54.83 1k5j s MET 91 Cb -0.15 -3.34 0.01 0.00 2.01 0.00 0.00 34.83 33.36 1k5j s MET 91 CO 0.09 0.39 -0.10 0.08 -0.01 0.00 0.00 175.02 175.48 1k5j s VAL 92 N -0.23 0.85 -1.80 -6.03 1.01 -1.26 -4.37 120.40 108.57 1k5j s VAL 92 Ca 0.29 -0.37 0.00 0.00 0.00 0.00 0.00 61.98 61.90 1k5j s VAL 92 Cb -0.18 -0.77 0.00 0.00 0.00 0.00 0.00 36.38 35.43 1k5j s VAL 92 CO 0.16 0.27 0.00 0.61 0.00 0.00 0.00 175.10 176.14 1k5j n GLY 93 N 3.45 1.54 3.35 4.51 0.00 -1.26 -4.95 105.19 111.83 1k5j n GLY 93 Ca -0.20 -0.19 -0.45 0.00 0.00 0.00 0.00 46.02 45.18 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 -2.66 5.20 -0.15 -0.61 1.01 -1.26 -5.02 121.20 117.71 1k5j s ILE 94 Ca 0.00 -1.26 0.01 0.00 0.00 0.00 0.00 60.65 59.40 1k5j s ILE 94 Cb 0.00 -4.21 0.00 0.00 0.01 0.00 0.00 42.46 38.26 1k5j s ILE 94 CO 0.00 -0.71 -0.17 -1.61 0.00 0.00 0.00 174.94 172.45 1k5j s GLU 95 N 1.62 3.15 0.07 2.79 2.02 -1.26 -1.29 118.70 125.80 1k5j s GLU 95 Ca 0.04 -0.78 0.09 0.00 0.02 0.00 0.00 54.97 54.33 1k5j s GLU 95 Cb -0.27 -2.57 -0.03 0.00 0.10 0.00 0.00 34.13 31.36 1k5j s GLU 95 CO 0.05 -0.00 -0.22 -0.51 0.02 0.00 0.00 175.26 174.60 1k5j s LEU 96 N 0.83 2.47 -0.28 1.80 1.43 0.12 -4.91 118.68 120.15 1k5j s LEU 96 Ca -0.05 -0.55 -0.11 0.00 -1.03 0.00 0.00 54.13 52.39 1k5j s LEU 96 Cb -0.15 -1.42 -0.05 0.00 0.03 0.00 0.00 46.19 44.60 1k5j s LEU 96 CO -0.01 0.23 0.18 -0.89 0.23 0.00 0.00 176.35 176.09 1k5j s THR 97 N -0.96 5.28 0.77 5.49 2.01 -1.26 -0.23 115.64 126.74 1k5j s THR 97 Ca 0.14 0.16 -0.14 0.00 0.31 0.00 0.00 61.69 62.16 1k5j s THR 97 Cb -0.10 -3.51 0.06 0.00 0.01 0.00 0.00 72.50 68.95 1k5j s THR 97 CO 0.06 0.26 1.19 -0.81 -0.69 0.00 0.00 174.62 174.62 1k5j n PRO 98 N 5.02 0.37 -3.12 4.92 -0.04 -1.26 -4.48 135.00 136.41 1k5j n PRO 98 Ca -0.14 0.20 -0.34 0.00 -0.04 0.00 0.00 63.50 63.18 1k5j n PRO 98 Cb 0.52 -2.43 -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 -3.90 4.08 -0.04 0.54 0.04 -1.26 -5.06 135.00 129.40 1k5j s PRO 99 Ca 0.75 0.73 -0.02 0.00 0.04 0.00 0.00 61.00 62.50 1k5j s PRO 99 Cb -0.31 -2.56 0.02 0.00 0.04 0.00 0.00 34.50 31.69 1k5j s PRO 99 CO 0.49 0.22 0.08 0.14 0.04 0.00 0.00 177.00 177.98 1k5j s VAL 100 N -1.85 -0.02 -0.12 -0.36 -7.23 -0.29 -4.99 120.40 105.54 1k5j s VAL 100 Ca 0.51 0.08 -0.01 0.00 -1.81 0.00 0.00 61.98 60.75 1k5j s VAL 100 Cb -0.12 -0.14 -0.02 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 0.00 175.10 174.04 1k5j s THR 101 N 0.50 3.59 -0.20 5.32 2.01 -1.21 0.03 115.64 125.67 1k5j s THR 101 Ca -0.04 -0.49 -0.06 0.00 0.31 0.00 0.00 61.69 61.41 1k5j s THR 101 Cb -0.05 -2.52 -0.03 0.00 0.01 0.00 0.00 72.50 69.91 1k5j s THR 101 CO -0.02 0.54 0.03 -0.36 -0.69 0.00 0.00 174.62 174.12 1k5j s PHE 102 N -0.04 3.11 -0.04 4.92 0.40 0.40 -0.30 117.98 126.43 1k5j s PHE 102 Ca -0.00 -0.25 0.06 0.00 -0.60 0.00 0.00 56.93 56.14 1k5j s PHE 102 Cb -0.13 -2.10 -0.01 0.00 0.51 0.00 0.00 43.02 41.28 1k5j s PHE 102 CO 0.03 -0.11 -0.23 0.50 0.70 0.00 0.00 175.22 176.11 1k5j s ARG 103 N 0.85 2.19 -0.92 0.44 3.52 0.24 -1.56 118.95 123.70 1k5j s ARG 103 Ca 0.02 -0.82 -0.21 0.00 -0.13 0.00 0.00 55.73 54.59 1k5j s ARG 103 Cb -0.14 -1.93 0.09 0.00 -1.56 0.00 0.00 34.95 31.41 1k5j s ARG 103 CO 0.02 0.39 1.24 -1.17 -0.81 0.00 0.00 175.30 174.96 1k5j s LEU 104 N -0.23 4.29 0.35 -0.88 2.96 0.72 -1.07 118.68 124.82 1k5j s LEU 104 Ca -0.00 -1.61 0.03 0.00 -0.22 0.00 0.00 54.13 52.33 1k5j s LEU 104 Cb -0.12 -2.47 0.63 0.00 0.50 0.00 0.00 46.19 44.73 1k5j s LEU 104 CO 0.02 -1.32 1.96 0.50 -1.32 0.00 0.00 176.35 176.20 1k5j h LYS 105 N 9.35 0.72 -2.92 1.98 3.64 -0.67 -3.45 116.57 125.21 1k5j h LYS 105 Ca 0.10 -0.08 -0.08 0.00 -1.27 0.00 0.00 60.65 59.31 1k5j h LYS 105 Cb 1.03 -0.14 -0.17 0.00 -0.41 0.00 0.00 32.23 32.53 1k5j h LYS 105 CO 1.24 0.55 -0.11 0.00 -2.27 0.00 0.00 179.45 178.87 1k5j s ALA 106 N -5.46 -1.05 0.00 5.00 0.00 -1.13 -4.92 121.76 114.21 1k5j s ALA 106 Ca -0.09 0.42 0.00 0.00 0.00 0.00 0.00 51.96 52.29 1k5j s ALA 106 Cb 0.17 0.26 0.00 0.00 0.00 0.00 0.00 23.12 23.55 1k5j s ALA 106 CO 0.76 -0.41 0.00 0.41 0.00 0.00 0.00 175.76 176.53 1k5j n GLY 107 N 0.70 2.33 0.11 0.00 0.00 -1.18 -1.33 105.19 105.82 1k5j n GLY 107 Ca -0.19 -1.73 -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 0.15 -4.10 1.61 4.64 -1.88 -3.40 113.55 110.58 1k5j h SER 108 Ca 0.00 -0.13 0.00 0.00 -0.47 0.00 0.00 61.79 61.19 1k5j h SER 108 Cb 0.00 -0.05 0.00 0.00 -0.31 0.00 0.00 62.40 62.04 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 0.98 -2.14 3.77 -0.77 0.00 -1.26 -0.09 105.19 105.68 1k5j n GLY 109 Ca -0.03 -1.51 -0.37 0.00 0.00 0.00 0.00 46.02 44.11 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 -0.17 3.83 -0.11 1.61 0.04 -1.26 -3.97 135.00 134.97 1k5j s PRO 110 Ca 0.00 1.82 0.02 0.00 0.04 0.00 0.00 61.00 62.88 1k5j s PRO 110 Cb 0.00 -2.49 0.01 0.00 0.04 0.00 0.00 34.50 32.06 1k5j s PRO 110 CO 0.00 -0.50 -0.18 -1.17 0.04 0.00 0.00 177.00 175.19 1k5j s LEU 111 N -2.87 1.86 -0.03 -3.56 0.20 0.30 -0.98 118.68 113.60 1k5j s LEU 111 Ca 0.62 -0.47 -0.01 0.00 0.69 0.00 0.00 54.13 54.95 1k5j s LEU 111 Cb -0.30 -1.19 -0.04 0.00 -0.43 0.00 0.00 46.19 44.24 1k5j s LEU 111 CO 0.37 0.06 0.07 -0.31 -0.29 0.00 0.00 176.35 176.24 1k5j s TYR 112 N 0.80 3.29 -0.10 5.38 1.51 0.90 -0.52 117.35 128.60 1k5j s TYR 112 Ca -0.10 0.23 0.02 0.00 -1.01 0.00 0.00 57.07 56.22 1k5j s TYR 112 Cb -0.16 -1.77 0.01 0.00 -0.11 0.00 0.00 41.96 39.94 1k5j s TYR 112 CO 0.01 0.55 -0.16 0.42 -1.11 0.00 0.00 175.55 175.26 1k5j s ILE 113 N -1.11 1.53 0.19 2.71 1.01 -0.35 -1.43 121.20 123.73 1k5j s ILE 113 Ca 0.20 -0.68 0.09 0.00 0.00 0.00 0.00 60.65 60.26 1k5j s ILE 113 Cb -0.12 -1.37 -0.04 0.00 0.01 0.00 0.00 42.46 40.94 1k5j s ILE 113 CO 0.10 0.44 -0.06 -0.94 0.00 0.00 0.00 174.94 174.49 1k5j s SER 114 N 0.78 4.41 0.05 3.58 1.04 0.31 -1.29 113.70 122.58 1k5j s SER 114 Ca -0.11 -0.54 -0.27 0.00 0.48 0.00 0.00 55.95 55.51 1k5j s SER 114 Cb -0.16 -0.80 0.09 0.00 0.10 0.00 0.00 66.02 65.25 1k5j s SER 114 CO 0.02 0.09 1.20 -0.83 0.98 0.00 0.00 173.24 174.70 1k5j s GLY 115 N -2.94 -0.09 -0.18 7.32 0.00 -0.28 -1.08 107.32 110.05 1k5j s GLY 115 Ca 0.26 0.01 0.01 0.00 0.00 0.00 0.00 44.72 45.00 1k5j s GLY 115 CO 0.16 3.78 -0.19 1.20 0.00 0.00 0.00 173.10 178.06 1k5j s GLN 116 N -2.15 3.02 -0.67 2.90 -0.21 0.12 0.56 119.66 123.24 1k5j s GLN 116 Ca 0.25 -0.82 -0.21 0.00 0.02 0.00 0.00 55.36 54.60 1k5j s GLN 116 Cb -0.00 -2.59 0.08 0.00 1.00 0.00 0.00 33.01 31.50 1k5j s GLN 116 CO 0.01 -0.19 0.91 -3.38 -2.12 0.00 0.00 175.29 170.52 1k5j s HIS 117 N 1.26 2.80 -2.48 0.91 0.00 0.11 -1.04 115.29 116.84 1k5j s HIS 117 Ca 0.04 -0.73 0.28 0.00 -3.00 0.00 0.00 55.06 51.65 1k5j s HIS 117 Cb -0.13 -4.22 1.08 0.00 -4.00 0.00 0.00 32.58 25.30 1k5j s HIS 117 CO -0.11 -1.55 1.76 1.33 -1.00 0.00 0.00 174.74 175.17