#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1k5j s SER 16 N 0.00 5.16 -0.11 4.52 0.01 -1.26 -0.72 113.70 121.30 1k5j s SER 16 Ca 0.00 -0.06 -0.04 0.00 1.31 0.00 0.00 55.95 57.15 1k5j s SER 16 Cb 0.00 -1.32 0.05 0.00 0.21 0.00 0.00 66.02 64.97 1k5j s SER 16 CO 0.00 0.23 0.23 -0.22 0.41 0.00 0.00 173.24 173.88 1k5j s LEU 17 N -1.95 -0.01 0.36 2.44 2.96 0.33 -4.96 118.68 117.84 1k5j s LEU 17 Ca 0.23 0.50 -0.28 0.00 -0.22 0.00 0.00 54.13 54.36 1k5j s LEU 17 Cb -0.12 0.59 -0.11 0.00 0.50 0.00 0.00 46.19 47.05 1k5j s LEU 17 CO 0.15 -0.22 1.40 0.27 -1.32 0.00 0.00 176.35 176.64 1k5j s ILE 18 N 2.04 2.35 0.16 6.68 -4.36 -1.26 -0.12 121.20 126.68 1k5j s ILE 18 Ca -0.02 0.35 0.03 0.00 -0.26 0.00 0.00 60.65 60.75 1k5j s ILE 18 Cb -0.12 -3.22 -0.05 0.00 1.25 0.00 0.00 42.46 40.33 1k5j s ILE 18 CO -0.08 0.08 -0.05 0.86 0.24 0.00 0.00 174.94 176.00 1k5j s TRP 19 N -1.13 1.21 -0.23 1.37 -0.00 0.16 -4.79 118.94 115.54 1k5j s TRP 19 Ca 0.51 -0.90 -0.32 0.00 -0.00 0.00 0.00 56.10 55.39 1k5j s TRP 19 Cb -0.43 -0.67 0.16 0.00 -0.00 0.00 0.00 33.47 32.53 1k5j s TRP 19 CO 0.58 -0.08 1.24 0.20 -0.00 0.00 0.00 176.95 178.90 1k5j s GLY 20 N -3.16 -0.14 0.09 5.86 0.00 -1.26 -1.27 107.32 107.44 1k5j s GLY 20 Ca 0.20 2.17 -0.09 0.00 0.00 0.00 0.00 44.72 46.99 1k5j s GLY 20 CO 0.02 0.84 0.20 0.00 0.00 0.00 0.00 173.10 174.16 1k5j s GLU 22 N -3.83 2.63 0.03 0.00 2.12 -1.26 -1.34 118.70 117.05 1k5j s GLU 22 Ca 0.05 -0.82 0.09 0.00 0.36 0.00 0.00 54.97 54.64 1k5j s GLU 22 Cb 0.05 -2.28 -0.03 0.00 0.26 0.00 0.00 34.13 32.13 1k5j s GLU 22 CO -0.11 0.43 -0.26 -0.51 -0.54 0.00 0.00 175.26 174.27 1k5j s LEU 23 N -0.26 2.16 0.36 2.70 1.43 0.34 -4.93 118.68 120.48 1k5j s LEU 23 Ca 0.00 -0.54 -0.14 0.00 -1.03 0.00 0.00 54.13 52.42 1k5j s LEU 23 Cb -0.13 -1.32 0.04 0.00 0.03 0.00 0.00 46.19 44.81 1k5j s LEU 23 CO 0.03 0.28 0.71 0.54 0.23 0.00 0.00 176.35 178.14 1k5j s ASN 24 N -1.07 0.14 0.30 2.29 2.20 -0.85 -0.40 114.94 117.55 1k5j s ASN 24 Ca 0.11 -1.14 0.05 0.00 -0.94 0.00 0.00 52.86 50.95 1k5j s ASN 24 Cb -0.10 0.80 0.75 0.00 -2.00 0.00 0.00 41.25 40.70 1k5j s ASN 24 CO 0.01 -1.56 1.74 -0.08 -2.94 0.00 0.00 177.10 174.27 1k5j h GLU 25 N 2.03 0.59 0.00 3.55 4.81 -0.57 -0.99 114.58 124.00 1k5j h GLU 25 Ca -0.30 -0.04 0.00 0.00 -0.13 0.00 0.00 59.36 58.90 1k5j h GLU 25 Cb 1.25 -0.13 0.00 0.00 0.63 0.00 0.00 28.75 30.50 1k5j h GLU 25 CO 0.38 0.39 -0.70 1.96 -0.73 0.00 0.00 179.01 180.31 1k5j h GLN 26 N 0.60 0.00 -2.19 1.92 4.20 -1.97 -3.39 115.11 114.29 1k5j h GLN 26 Ca 0.58 0.00 -0.58 0.00 0.06 0.00 0.00 58.65 58.71 1k5j h GLN 26 Cb 1.00 0.00 -0.40 0.00 0.30 0.00 0.00 27.48 28.38 1k5j h GLN 26 CO -0.44 0.00 -0.93 0.09 -0.67 0.00 0.00 178.83 176.88 1k5j n ASN 27 N -2.77 1.07 0.19 1.46 3.02 -0.49 -4.95 115.26 112.79 1k5j n ASN 27 Ca 0.01 -2.84 0.14 0.00 -0.03 0.00 0.00 54.58 51.86 1k5j n ASN 27 Cb 0.54 -0.64 0.63 0.00 -0.61 0.00 0.00 39.78 39.70 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 4.43 0.00 -5.82 3.52 1.57 -1.46 -2.25 116.57 116.55 1k5j h LYS 28 Ca 0.14 0.00 -0.53 0.00 -1.87 0.00 0.00 60.65 58.39 1k5j h LYS 28 Cb 0.83 0.00 -0.25 0.00 0.08 0.00 0.00 32.23 32.89 1k5j h LYS 28 CO 0.55 0.00 -0.82 0.99 -0.57 0.00 0.00 179.45 179.60 1k5j s THR 29 N -3.53 1.47 -0.07 -0.16 2.01 -1.26 -0.13 115.64 113.97 1k5j s THR 29 Ca 0.01 -1.19 -0.03 0.00 0.31 0.00 0.00 61.69 60.79 1k5j s THR 29 Cb 0.09 -1.31 0.04 0.00 0.01 0.00 0.00 72.50 71.33 1k5j s THR 29 CO 0.40 0.08 0.16 0.12 -0.69 0.00 0.00 174.62 174.69 1k5j s PHE 30 N -0.89 -0.19 -0.07 4.92 5.36 -0.57 -5.00 117.98 121.54 1k5j s PHE 30 Ca 0.05 0.53 0.01 0.00 -0.96 0.00 0.00 56.93 56.56 1k5j s PHE 30 Cb -0.09 -0.07 -0.03 0.00 -0.34 0.00 0.00 43.02 42.49 1k5j s PHE 30 CO 0.02 -0.18 -0.08 -2.00 -1.46 0.00 0.00 175.22 171.52 1k5j s GLU 31 N 1.23 2.77 -0.64 10.12 2.12 -1.26 -0.52 118.70 132.52 1k5j s GLU 31 Ca -0.09 -0.57 -0.16 0.00 0.36 0.00 0.00 54.97 54.51 1k5j s GLU 31 Cb -0.11 -2.57 0.15 0.00 0.26 0.00 0.00 34.13 31.85 1k5j s GLU 31 CO -0.06 0.62 0.62 0.12 -0.54 0.00 0.00 175.26 176.02 1k5j s PHE 32 N -0.70 3.36 -0.45 5.30 5.36 0.20 -4.96 117.98 126.09 1k5j s PHE 32 Ca 0.11 -1.45 -0.08 0.00 -0.96 0.00 0.00 56.93 54.55 1k5j s PHE 32 Cb -0.11 -3.85 0.11 0.00 -0.34 0.00 0.00 43.02 38.83 1k5j s PHE 32 CO 0.01 -1.06 0.29 0.15 -1.46 0.00 0.00 175.22 173.16 1k5j s LYS 33 N 1.37 2.38 0.54 10.12 3.01 -1.26 -1.54 119.74 134.36 1k5j s LYS 33 Ca 0.09 -1.72 -0.20 0.00 -1.01 0.00 0.00 55.97 53.13 1k5j s LYS 33 Cb -0.23 -3.81 -0.05 0.00 -1.01 0.00 0.00 37.83 32.73 1k5j s LYS 33 CO -0.00 -1.12 1.17 -2.00 0.51 0.00 0.00 175.35 173.91 1k5j s GLU 42 N 1.32 3.31 -0.03 1.68 -6.30 -1.26 -5.04 118.70 112.38 1k5j s GLU 42 Ca 0.06 1.73 -0.03 0.00 -2.50 0.00 0.00 54.97 54.23 1k5j s GLU 42 Cb -0.25 -2.07 -0.04 0.00 0.00 0.00 0.00 34.13 31.77 1k5j s GLU 42 CO -0.01 -0.91 0.18 -1.01 0.02 0.00 0.00 175.26 173.52 1k5j s HIS 43 N -1.65 3.56 -0.02 5.30 4.02 -1.26 -4.49 115.29 120.74 1k5j s HIS 43 Ca 0.72 0.38 -0.02 0.00 1.02 0.00 0.00 55.06 57.17 1k5j s HIS 43 Cb -0.27 -1.85 0.00 0.00 -1.02 0.00 0.00 32.58 29.44 1k5j s HIS 43 CO 0.31 0.66 0.06 -1.14 1.02 0.00 0.00 174.74 175.65 1k5j s GLN 44 N -1.81 0.10 -0.22 1.40 0.74 -0.98 -4.14 119.66 114.75 1k5j s GLN 44 Ca 0.25 0.03 0.01 0.00 0.05 0.00 0.00 55.36 55.71 1k5j s GLN 44 Cb -0.13 0.04 0.03 0.00 1.10 0.00 0.00 33.01 34.06 1k5j s GLN 44 CO 0.17 -0.01 -0.14 -1.17 -0.55 0.00 0.00 175.29 173.59 1k5j s LEU 45 N -0.09 2.79 -0.27 3.68 0.20 0.65 -1.32 118.68 124.33 1k5j s LEU 45 Ca -0.01 -0.92 -0.09 0.00 0.69 0.00 0.00 54.13 53.79 1k5j s LEU 45 Cb -0.01 -1.55 -0.04 0.00 -0.43 0.00 0.00 46.19 44.16 1k5j s LEU 45 CO 0.00 -0.09 0.14 0.00 -0.29 0.00 0.00 176.35 176.11 1k5j s ALA 46 N 1.25 3.38 0.40 5.97 0.00 -0.22 -0.12 121.76 132.42 1k5j s ALA 46 Ca -0.00 -1.11 -0.23 0.00 0.00 0.00 0.00 51.96 50.63 1k5j s ALA 46 Cb -0.16 -2.31 -0.10 0.00 0.00 0.00 0.00 23.12 20.55 1k5j s ALA 46 CO -0.08 -0.52 0.97 -0.51 0.00 0.00 0.00 175.76 175.61 1k5j s LEU 47 N 1.70 4.06 0.03 0.00 1.43 -0.46 0.11 118.68 125.55 1k5j s LEU 47 Ca 0.07 1.80 0.00 0.00 -1.03 0.00 0.00 54.13 54.96 1k5j s LEU 47 Cb -0.16 -4.36 0.00 0.00 0.03 0.00 0.00 46.19 41.71 1k5j s LEU 47 CO 0.08 -0.34 0.00 0.54 0.23 0.00 0.00 176.35 176.86 1k5j n ARG 48 N -0.28 0.00 -3.87 1.70 5.12 -0.17 -4.56 116.66 114.61 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 -0.50 -0.07 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 0.14 -0.05 0.55 -4.23 -1.20 0.41 115.64 109.26 1k5j s THR 49 Ca 0.00 -1.19 0.02 0.00 -1.18 0.00 0.00 61.69 59.33 1k5j s THR 49 Cb 0.00 -1.31 0.02 0.00 1.34 0.00 0.00 72.50 72.54 1k5j s THR 49 CO 0.00 -0.66 -0.08 -0.69 -0.54 0.00 0.00 174.62 172.65 1k5j s VAL 50 N -3.76 0.78 0.01 2.29 1.01 -0.46 -0.45 120.40 119.82 1k5j s VAL 50 Ca 0.04 -0.27 -0.16 0.00 0.00 0.00 0.00 61.98 61.59 1k5j s VAL 50 Cb 0.05 -0.75 0.03 0.00 0.00 0.00 0.00 36.38 35.70 1k5j s VAL 50 CO -0.10 0.28 0.36 0.00 0.00 0.00 0.00 175.10 175.63 1k5j s LEU 52 N -1.64 4.13 0.57 0.00 1.43 -0.46 -0.17 118.68 122.55 1k5j s LEU 52 Ca -0.10 0.73 -0.15 0.00 -1.03 0.00 0.00 54.13 53.58 1k5j s LEU 52 Cb -0.03 -3.52 -0.05 0.00 0.03 0.00 0.00 46.19 42.63 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 -2.82 2.04 0.29 -3.19 0.00 -0.30 -4.93 107.32 98.42 1k5j s GLY 53 Ca 0.44 0.26 0.24 0.00 0.00 0.00 0.00 44.72 45.66 1k5j s GLY 53 CO 0.27 0.56 1.72 1.29 0.00 0.00 0.00 173.10 176.94 1k5j h ASP 54 N 0.50 0.00 -0.37 1.64 2.03 -1.98 -2.23 116.42 116.01 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 -2.30 2.49 -2.09 4.15 4.76 -1.26 -4.97 118.16 118.94 1k5j n LYS 55 Ca 0.01 -2.27 -0.40 0.00 -2.87 0.00 0.00 58.31 52.78 1k5j n LYS 55 Cb 0.18 -1.51 -0.02 0.00 -1.84 0.00 0.00 35.03 31.85 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 -1.48 3.42 0.28 7.82 0.00 -0.84 -4.85 121.76 126.11 1k5j s ALA 56 Ca 0.38 1.26 -0.30 0.00 0.00 0.00 0.00 51.96 53.30 1k5j s ALA 56 Cb 0.22 -3.48 -0.13 0.00 0.00 0.00 0.00 23.12 19.73 1k5j s ALA 56 CO 0.31 -0.71 1.40 1.17 0.00 0.00 0.00 175.76 177.93 1k5j n LYS 57 N 0.57 2.18 -1.59 0.00 4.81 -1.25 -4.82 118.16 118.05 1k5j n LYS 57 Ca 0.01 0.77 -0.41 0.00 -0.87 0.00 0.00 58.31 57.81 1k5j n LYS 57 Cb 0.42 -2.42 -0.03 0.00 0.02 0.00 0.00 35.03 33.02 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 1.66 3.25 -3.91 3.14 4.64 -1.26 -4.69 116.55 119.38 1k5j n ASP 58 Ca 0.09 -2.76 -0.11 0.00 -1.38 0.00 0.00 54.79 50.63 1k5j n ASP 58 Cb 0.34 -1.42 -0.07 0.00 -1.04 0.00 0.00 41.12 38.93 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 4.54 1.51 0.21 -0.67 -1.05 -1.26 -4.94 118.70 117.03 1k5j s GLU 59 Ca 0.55 -1.49 -0.30 0.00 -0.15 0.00 0.00 54.97 53.58 1k5j s GLU 59 Cb 0.11 0.40 -0.09 0.00 -0.44 0.00 0.00 34.13 34.12 1k5j s GLU 59 CO 0.05 -0.59 1.25 -0.06 0.95 0.00 0.00 175.26 176.86 1k5j s PHE 60 N -3.87 3.33 -0.09 4.83 0.40 -1.26 -4.37 117.98 116.96 1k5j s PHE 60 Ca 0.30 1.35 0.04 0.00 -0.60 0.00 0.00 56.93 58.02 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 -1.50 -0.22 -1.01 0.70 0.00 0.00 175.22 173.32 1k5j s HIS 61 N -0.13 2.57 -0.09 0.36 3.76 0.21 -3.18 115.29 118.79 1k5j s HIS 61 Ca 0.54 -0.80 0.01 0.00 -0.15 0.00 0.00 55.06 54.65 1k5j s HIS 61 Cb -0.35 -1.69 0.02 0.00 1.11 0.00 0.00 32.58 31.67 1k5j s HIS 61 CO 0.39 -0.27 -0.11 0.42 -0.85 0.00 0.00 174.74 174.32 1k5j s ILE 62 N 0.09 1.16 -0.10 0.60 1.01 -0.39 -0.34 121.20 123.23 1k5j s ILE 62 Ca -0.10 -0.44 -0.00 0.00 0.00 0.00 0.00 60.65 60.11 1k5j s ILE 62 Cb -0.16 -1.11 -0.03 0.00 0.01 0.00 0.00 42.46 41.18 1k5j s ILE 62 CO 0.06 0.38 -0.07 0.54 0.00 0.00 0.00 174.94 175.84 1k5j s VAL 63 N 1.14 3.61 0.10 2.92 0.11 -0.76 -0.04 120.40 127.49 1k5j s VAL 63 Ca -0.05 -0.49 0.04 0.00 -2.93 0.00 0.00 61.98 58.55 1k5j s VAL 63 Cb -0.14 -2.51 -0.04 0.00 -1.53 0.00 0.00 36.38 32.16 1k5j s VAL 63 CO -0.02 0.56 -0.11 -1.83 -3.33 0.00 0.00 175.10 170.36 1k5j s GLU 64 N -0.29 0.90 -0.14 1.54 -1.05 -0.29 -1.39 118.70 117.97 1k5j s GLU 64 Ca 0.04 -1.17 -0.09 0.00 -0.15 0.00 0.00 54.97 53.60 1k5j s GLU 64 Cb -0.13 -0.65 -0.04 0.00 -0.44 0.00 0.00 34.13 32.87 1k5j s GLU 64 CO 0.02 0.11 0.16 0.42 0.95 0.00 0.00 175.26 176.93 1k5j s ILE 65 N -2.30 5.44 -0.10 1.83 1.01 -0.40 -0.49 121.20 126.19 1k5j s ILE 65 Ca 0.06 0.26 0.02 0.00 0.00 0.00 0.00 60.65 60.99 1k5j s ILE 65 Cb -0.04 -3.46 -0.01 0.00 0.01 0.00 0.00 42.46 38.96 1k5j s ILE 65 CO 0.01 0.54 -0.16 -0.69 0.00 0.00 0.00 174.94 174.64 1k5j s VAL 66 N -0.44 2.83 0.04 2.92 1.01 0.54 0.51 120.40 127.80 1k5j s VAL 66 Ca 0.13 -0.76 0.02 0.00 0.00 0.00 0.00 61.98 61.37 1k5j s VAL 66 Cb -0.12 -2.15 -0.02 0.00 0.00 0.00 0.00 36.38 34.09 1k5j s VAL 66 CO 0.02 0.55 -0.08 0.42 0.00 0.00 0.00 175.10 176.02 1k5j s THR 67 N 0.07 0.52 0.03 3.92 -4.23 0.43 -3.40 115.64 112.99 1k5j s THR 67 Ca -0.07 -1.01 0.07 0.00 -1.18 0.00 0.00 61.69 59.51 1k5j s THR 67 Cb -0.15 -0.58 -0.02 0.00 1.34 0.00 0.00 72.50 73.09 1k5j s THR 67 CO 0.05 -0.34 -0.22 -1.10 -0.54 0.00 0.00 174.62 172.47 1k5j s GLN 68 N -1.46 1.53 0.77 3.99 -0.21 -1.26 0.36 119.66 123.38 1k5j s GLN 68 Ca -0.09 -0.93 -0.03 0.00 0.02 0.00 0.00 55.36 54.33 1k5j s GLN 68 Cb -0.09 -1.61 0.14 0.00 1.00 0.00 0.00 33.01 32.45 1k5j s GLN 68 CO 0.00 0.42 1.06 -1.21 -2.12 0.00 0.00 175.29 173.44 1k5j s GLU 73 N -1.03 1.48 -0.31 2.91 2.02 -1.26 -5.21 118.70 117.30 1k5j s GLU 73 Ca 0.08 -1.00 -0.09 0.00 0.02 0.00 0.00 54.97 53.99 1k5j s GLU 73 Cb -0.09 -2.24 0.19 0.00 0.10 0.00 0.00 34.13 32.08 1k5j s GLU 73 CO 0.01 -1.63 0.99 -1.59 0.02 0.00 0.00 175.26 173.06 1k5j s LYS 74 N -5.28 0.21 -0.15 1.61 0.00 1.15 -5.16 119.74 112.12 1k5j s LYS 74 Ca 0.68 0.10 -0.10 0.00 0.00 0.00 0.00 55.97 56.65 1k5j s LYS 74 Cb -0.05 0.07 -0.05 0.00 0.00 0.00 0.00 37.83 37.80 1k5j s LYS 74 CO 0.46 -0.36 0.18 -1.54 0.00 0.00 0.00 175.35 174.08 1k5j s SER 75 N 2.64 6.35 -0.27 0.03 1.04 -1.26 -0.43 113.70 121.80 1k5j s SER 75 Ca 0.23 0.41 0.01 0.00 0.48 0.00 0.00 55.95 57.08 1k5j s SER 75 Cb -0.01 -2.11 0.08 0.00 0.10 0.00 0.00 66.02 64.08 1k5j s SER 75 CO -0.20 0.26 0.01 -0.69 0.98 0.00 0.00 173.24 173.60 1k5j s VAL 76 N -0.24 1.52 0.23 5.02 1.01 0.18 -4.92 120.40 123.21 1k5j s VAL 76 Ca 0.13 -1.50 -0.32 0.00 0.00 0.00 0.00 61.98 60.29 1k5j s VAL 76 Cb -0.12 -1.95 -0.12 0.00 0.00 0.00 0.00 36.38 34.19 1k5j s VAL 76 CO 0.02 -0.35 1.70 -2.65 0.00 0.00 0.00 175.10 173.82 1k5j n PRO 77 N 4.63 2.78 0.00 2.72 -0.02 -1.26 -1.28 135.00 142.56 1k5j n PRO 77 Ca -0.06 1.00 0.00 0.00 -2.02 0.00 0.00 63.50 62.42 1k5j n PRO 77 Cb 0.43 -2.83 0.00 0.00 -0.02 0.00 0.00 33.50 31.08 1k5j n PRO 77 CO 0.00 0.00 0.00 0.44 1.98 0.00 0.00 175.50 177.92 1k5j n ILE 78 N 3.53 0.00 -3.61 4.25 -5.35 -0.49 -4.93 119.36 112.77 1k5j n ILE 78 Ca 0.14 -0.43 -0.14 0.00 -0.27 0.00 0.00 62.75 62.05 1k5j n ILE 78 Cb 0.35 0.96 -0.07 0.00 -1.74 0.00 0.00 39.64 39.14 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 -1.12 -5.02 121.76 111.38 1k5j s ALA 79 Ca 0.00 1.91 -0.00 0.00 0.00 0.00 0.00 51.96 53.87 1k5j s ALA 79 Cb 0.00 -1.01 0.04 0.00 0.00 0.00 0.00 23.12 22.15 1k5j s ALA 79 CO 0.00 -0.34 -0.06 0.99 0.00 0.00 0.00 175.76 176.35 1k5j s THR 80 N 0.12 1.11 0.27 0.00 2.01 -1.26 -1.83 115.64 116.07 1k5j s THR 80 Ca -0.02 -0.60 0.08 0.00 0.31 0.00 0.00 61.69 61.47 1k5j s THR 80 Cb -0.04 -1.27 -0.05 0.00 0.01 0.00 0.00 72.50 71.14 1k5j s THR 80 CO 0.02 0.16 -0.11 -0.76 -0.69 0.00 0.00 174.62 173.24 1k5j s LEU 81 N 1.64 2.56 -0.29 4.42 1.43 0.54 -4.94 118.68 124.03 1k5j s LEU 81 Ca 0.01 -1.12 -0.13 0.00 -1.03 0.00 0.00 54.13 51.86 1k5j s LEU 81 Cb -0.15 -0.78 0.12 0.00 0.03 0.00 0.00 46.19 45.41 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 0.58 0.23 1.70 2.20 -0.69 0.63 119.74 120.73 1k5j s LYS 82 Ca 0.28 1.27 -0.16 0.00 -0.36 0.00 0.00 55.97 57.01 1k5j s LYS 82 Cb 0.01 0.56 0.26 0.00 -1.51 0.00 0.00 37.83 37.14 1k5j s LYS 82 CO 0.12 -0.17 1.49 -2.30 -0.36 0.00 0.00 175.35 174.13 1k5j n PRO 83 N 4.95 -0.21 0.00 4.03 -0.02 -1.26 0.45 135.00 142.93 1k5j n PRO 83 Ca -0.15 1.48 0.14 0.00 -2.02 0.00 0.00 63.50 62.96 1k5j n PRO 83 Cb 0.53 -2.20 0.66 0.00 -0.02 0.00 0.00 33.50 32.47 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 -5.43 0.37 -0.00 2.55 3.41 -1.26 -4.16 113.62 109.10 1k5j n SER 84 Ca 0.10 -0.54 -0.04 0.00 -0.26 0.00 0.00 58.87 58.14 1k5j n SER 84 Cb 0.40 -0.11 -0.01 0.00 -0.26 0.00 0.00 64.21 64.23 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 -1.00 0.75 -3.33 -1.33 2.08 -0.10 -5.01 119.36 111.42 1k5j n ILE 85 Ca 0.15 0.13 -0.13 0.00 0.56 0.00 0.00 62.75 63.46 1k5j n ILE 85 Cb 0.26 -1.64 -0.07 0.00 -0.75 0.00 0.00 39.64 37.44 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 -6.69 -0.39 0.27 1.39 0.20 0.17 -4.97 118.68 108.66 1k5j s LEU 86 Ca -0.06 -1.19 0.23 0.00 0.69 0.00 0.00 54.13 53.80 1k5j s LEU 86 Cb 0.02 0.83 1.01 0.00 -0.43 0.00 0.00 46.19 47.62 1k5j s LEU 86 CO 0.08 -0.28 1.70 -0.81 -0.29 0.00 0.00 176.35 176.76 1k5j n PRO 87 N 4.56 0.18 -3.88 0.98 -0.04 -1.19 -1.71 135.00 133.90 1k5j n PRO 87 Ca 0.08 0.46 -0.08 0.00 -0.04 0.00 0.00 63.50 63.92 1k5j n PRO 87 Cb 0.47 -1.88 -0.02 0.00 -0.04 0.00 0.00 33.50 32.03 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 -3.35 1.78 -0.12 0.54 0.23 -1.26 -1.35 119.30 115.76 1k5j s MET 88 Ca 0.03 -1.07 -0.15 0.00 -1.03 0.00 0.00 55.69 53.46 1k5j s MET 88 Cb 0.09 0.59 0.04 0.00 -1.53 0.00 0.00 34.83 34.01 1k5j s MET 88 CO 0.36 -0.80 0.41 0.00 -2.03 0.00 0.00 175.02 172.95 1k5j s ALA 89 N -3.82 -1.02 -0.24 3.16 0.00 0.23 -4.99 121.76 115.08 1k5j s ALA 89 Ca 0.13 1.02 -0.17 0.00 0.00 0.00 0.00 51.96 52.95 1k5j s ALA 89 Cb -0.05 -0.51 -0.03 0.00 0.00 0.00 0.00 23.12 22.53 1k5j s ALA 89 CO 0.08 -0.22 0.46 0.99 0.00 0.00 0.00 175.76 177.07 1k5j s THR 90 N -0.14 5.13 -0.01 0.00 2.01 -1.26 -1.36 115.64 120.00 1k5j s THR 90 Ca -0.03 0.79 -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 0.15 0.57 -0.04 -0.69 0.00 0.00 174.62 174.63 1k5j s MET 91 N 1.93 4.28 -0.04 4.92 -1.94 0.17 -4.96 119.30 123.66 1k5j s MET 91 Ca 0.20 0.68 0.02 0.00 -1.71 0.00 0.00 55.69 54.89 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 0.38 -0.10 0.08 -0.01 0.00 0.00 175.02 175.47 1k5j s VAL 92 N -0.22 0.90 -1.72 -6.03 1.01 -1.26 -4.40 120.40 108.68 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 -0.81 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 3.49 1.41 3.35 4.51 0.00 -1.26 -4.96 105.19 111.73 1k5j n GLY 93 Ca -0.20 -0.22 -0.45 0.00 0.00 0.00 0.00 46.02 45.15 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 5.15 -0.14 -0.61 1.01 -1.26 -5.03 121.20 117.67 1k5j s ILE 94 Ca 0.00 -1.24 0.01 0.00 0.00 0.00 0.00 60.65 59.42 1k5j s ILE 94 Cb 0.00 -4.16 0.00 0.00 0.01 0.00 0.00 42.46 38.31 1k5j s ILE 94 CO 0.00 -0.68 -0.18 -1.61 0.00 0.00 0.00 174.94 172.47 1k5j s GLU 95 N 1.61 3.14 0.08 2.79 2.02 -1.26 -1.35 118.70 125.73 1k5j s GLU 95 Ca 0.04 -0.79 0.09 0.00 0.02 0.00 0.00 54.97 54.32 1k5j s GLU 95 Cb -0.26 -2.52 -0.03 0.00 0.10 0.00 0.00 34.13 31.41 1k5j s GLU 95 CO 0.05 0.04 -0.23 -0.51 0.02 0.00 0.00 175.26 174.63 1k5j s LEU 96 N 0.72 2.40 -0.27 1.80 1.43 0.84 -4.90 118.68 120.69 1k5j s LEU 96 Ca -0.08 -0.60 -0.11 0.00 -1.03 0.00 0.00 54.13 52.32 1k5j s LEU 96 Cb -0.16 -1.36 -0.05 0.00 0.03 0.00 0.00 46.19 44.65 1k5j s LEU 96 CO 0.01 0.22 0.18 -0.89 0.23 0.00 0.00 176.35 176.10 1k5j s THR 97 N -0.96 5.26 0.79 5.49 2.01 -1.26 -0.25 115.64 126.71 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 -3.50 0.07 0.00 0.01 0.00 0.00 72.50 68.98 1k5j s THR 97 CO 0.05 0.27 1.22 -2.16 -0.69 0.00 0.00 174.62 173.32 1k5j s PRO 98 N 1.62 1.75 0.28 4.92 0.04 -1.26 -4.47 135.00 137.88 1k5j s PRO 98 Ca 0.07 1.82 -0.17 0.00 0.04 0.00 0.00 61.00 62.76 1k5j s PRO 98 Cb -0.15 -1.78 -0.09 0.00 0.04 0.00 0.00 34.50 32.52 1k5j s PRO 98 CO 0.09 -2.15 0.74 -1.25 0.04 0.00 0.00 177.00 174.47 1k5j s PRO 99 N -4.01 4.11 -0.01 0.56 0.05 -1.26 -5.04 135.00 129.40 1k5j s PRO 99 Ca 0.75 0.76 -0.00 0.00 0.05 0.00 0.00 61.00 62.56 1k5j s PRO 99 Cb -0.30 -2.61 0.01 0.00 0.05 0.00 0.00 34.50 31.65 1k5j s PRO 99 CO 0.49 0.25 0.02 0.14 0.05 0.00 0.00 177.00 177.95 1k5j s VAL 100 N -1.80 -0.02 -0.11 -0.36 -7.23 -0.59 -4.97 120.40 105.33 1k5j s VAL 100 Ca 0.50 0.06 -0.00 0.00 -1.81 0.00 0.00 61.98 60.72 1k5j s VAL 100 Cb -0.13 -0.05 -0.02 0.00 0.56 0.00 0.00 36.38 36.74 1k5j s VAL 100 CO 0.19 0.02 -0.09 -0.89 -0.31 0.00 0.00 175.10 174.02 1k5j s THR 101 N 0.31 3.43 -0.19 5.32 2.01 -1.22 0.59 115.64 125.89 1k5j s THR 101 Ca -0.03 -0.55 -0.06 0.00 0.31 0.00 0.00 61.69 61.37 1k5j s THR 101 Cb -0.04 -2.44 -0.03 0.00 0.01 0.00 0.00 72.50 70.01 1k5j s THR 101 CO -0.01 0.54 0.02 -0.36 -0.69 0.00 0.00 174.62 174.12 1k5j s PHE 102 N -0.06 3.10 -0.04 4.92 0.40 0.32 -0.34 117.98 126.28 1k5j s PHE 102 Ca -0.01 -0.26 0.06 0.00 -0.60 0.00 0.00 56.93 56.12 1k5j s PHE 102 Cb -0.14 -2.07 -0.01 0.00 0.51 0.00 0.00 43.02 41.31 1k5j s PHE 102 CO 0.03 -0.09 -0.22 0.50 0.70 0.00 0.00 175.22 176.14 1k5j s ARG 103 N 0.76 2.12 -0.95 0.44 3.52 0.36 -1.52 118.95 123.68 1k5j s ARG 103 Ca 0.01 -0.78 -0.21 0.00 -0.13 0.00 0.00 55.73 54.62 1k5j s ARG 103 Cb -0.14 -1.87 0.09 0.00 -1.56 0.00 0.00 34.95 31.48 1k5j s ARG 103 CO 0.02 0.36 1.26 -1.17 -0.81 0.00 0.00 175.30 174.96 1k5j s LEU 104 N -0.19 4.36 0.37 -0.88 2.96 0.82 -1.14 118.68 124.98 1k5j s LEU 104 Ca -0.01 -1.73 0.04 0.00 -0.22 0.00 0.00 54.13 52.21 1k5j s LEU 104 Cb -0.12 -2.47 0.71 0.00 0.50 0.00 0.00 46.19 44.81 1k5j s LEU 104 CO 0.02 -1.27 2.02 0.50 -1.32 0.00 0.00 176.35 176.29 1k5j h LYS 105 N 9.28 0.71 -2.86 1.98 3.64 -0.77 -3.45 116.57 125.09 1k5j h LYS 105 Ca 0.15 -0.05 -0.08 0.00 -1.27 0.00 0.00 60.65 59.40 1k5j h LYS 105 Cb 1.02 -0.16 -0.18 0.00 -0.41 0.00 0.00 32.23 32.51 1k5j h LYS 105 CO 1.25 0.48 -0.09 0.00 -2.27 0.00 0.00 179.45 178.82 1k5j s ALA 106 N -5.59 -1.09 0.00 5.00 0.00 -1.15 -4.91 121.76 114.02 1k5j s ALA 106 Ca -0.09 0.48 0.00 0.00 0.00 0.00 0.00 51.96 52.35 1k5j s ALA 106 Cb 0.17 0.24 0.00 0.00 0.00 0.00 0.00 23.12 23.53 1k5j s ALA 106 CO 0.75 -0.40 0.00 0.41 0.00 0.00 0.00 175.76 176.52 1k5j n GLY 107 N 0.74 2.36 0.12 0.00 0.00 -1.19 -1.26 105.19 105.95 1k5j n GLY 107 Ca -0.19 -1.72 -0.08 0.00 0.00 0.00 0.00 46.02 44.04 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 0.21 -4.15 1.61 4.64 -1.88 -3.40 113.55 110.59 1k5j h SER 108 Ca 0.00 -0.17 0.00 0.00 -0.47 0.00 0.00 61.79 61.15 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 0.96 0.00 0.61 -0.87 0.00 0.00 176.83 177.53 1k5j n GLY 109 N 0.82 -2.19 3.77 -0.77 0.00 -1.26 0.09 105.19 105.64 1k5j n GLY 109 Ca -0.03 -1.55 -0.37 0.00 0.00 0.00 0.00 46.02 44.07 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 -0.27 3.74 -0.10 1.61 0.04 -1.26 -3.95 135.00 134.80 1k5j s PRO 110 Ca 0.00 1.74 0.02 0.00 0.04 0.00 0.00 61.00 62.80 1k5j s PRO 110 Cb 0.00 -2.37 0.01 0.00 0.04 0.00 0.00 34.50 32.18 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 -3.09 1.79 -0.00 -3.56 0.20 0.46 -1.15 118.68 113.33 1k5j s LEU 111 Ca 0.64 -0.43 -0.00 0.00 0.69 0.00 0.00 54.13 55.04 1k5j s LEU 111 Cb -0.28 -1.10 -0.04 0.00 -0.43 0.00 0.00 46.19 44.35 1k5j s LEU 111 CO 0.33 0.05 0.06 -0.31 -0.29 0.00 0.00 176.35 176.20 1k5j s TYR 112 N 0.75 3.24 -0.09 5.38 1.51 0.76 -0.51 117.35 128.39 1k5j s TYR 112 Ca -0.12 0.18 0.02 0.00 -1.01 0.00 0.00 57.07 56.14 1k5j s TYR 112 Cb -0.16 -1.72 0.01 0.00 -0.11 0.00 0.00 41.96 39.98 1k5j s TYR 112 CO 0.02 0.53 -0.14 0.42 -1.11 0.00 0.00 175.55 175.27 1k5j s ILE 113 N -1.17 1.38 0.20 2.71 1.01 -0.45 -1.47 121.20 123.40 1k5j s ILE 113 Ca 0.22 -0.59 0.09 0.00 0.00 0.00 0.00 60.65 60.37 1k5j s ILE 113 Cb -0.12 -1.25 -0.04 0.00 0.01 0.00 0.00 42.46 41.05 1k5j s ILE 113 CO 0.13 0.41 -0.08 -0.94 0.00 0.00 0.00 174.94 174.46 1k5j s SER 114 N 0.82 4.32 0.06 3.58 1.04 0.40 -1.27 113.70 122.64 1k5j s SER 114 Ca -0.11 -0.59 -0.26 0.00 0.48 0.00 0.00 55.95 55.47 1k5j s SER 114 Cb -0.15 -0.75 0.09 0.00 0.10 0.00 0.00 66.02 65.31 1k5j s SER 114 CO 0.02 0.08 1.19 -0.83 0.98 0.00 0.00 173.24 174.68 1k5j s GLY 115 N -3.00 -0.06 -0.20 7.32 0.00 -0.40 -1.00 107.32 109.98 1k5j s GLY 115 Ca 0.26 -0.05 0.01 0.00 0.00 0.00 0.00 44.72 44.94 1k5j s GLY 115 CO 0.16 3.95 -0.17 1.20 0.00 0.00 0.00 173.10 178.24 1k5j s GLN 116 N -2.12 2.83 -0.37 2.90 -0.21 0.12 0.41 119.66 123.20 1k5j s GLN 116 Ca 0.25 -0.95 -0.17 0.00 0.02 0.00 0.00 55.36 54.51 1k5j s GLN 116 Cb -0.01 -2.66 0.00 0.00 1.00 0.00 0.00 33.01 31.34 1k5j s GLN 116 CO 0.01 -0.29 0.46 -1.58 -2.12 0.00 0.00 175.29 171.77 1k5j s HIS 117 N 1.25 3.18 0.33 0.91 5.65 0.83 -1.06 115.29 126.37 1k5j s HIS 117 Ca 0.02 -0.05 0.09 0.00 0.25 0.00 0.00 55.06 55.36 1k5j s HIS 117 Cb -0.15 -2.88 -0.05 0.00 -1.18 0.00 0.00 32.58 28.33 1k5j s HIS 117 CO -0.11 -0.58 0.05 0.14 -0.65 0.00 0.00 174.74 173.59 1k5j s VAL 118 N 2.25 2.86 0.00 0.89 -7.23 -0.43 -0.51 120.40 118.22 1k5j s VAL 118 Ca 0.15 -1.88 0.00 0.00 -1.81 0.00 0.00 61.98 58.44 1k5j s VAL 118 Cb -0.16 -2.85 0.00 0.00 0.56 0.00 0.00 36.38 33.92 1k5j s VAL 118 CO 0.13 -0.22 0.00 0.00 -0.31 0.00 0.00 175.10 174.71