#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 3.98 -0.29 4.52 0.15 -1.26 0.79 113.70 121.58 1k5j s SER 16 Ca 0.00 -1.05 -0.11 0.00 0.70 0.00 0.00 55.95 55.49 1k5j s SER 16 Cb 0.00 -0.46 0.12 0.00 -1.71 0.00 0.00 66.02 63.97 1k5j s SER 16 CO 0.00 -0.18 0.64 -0.22 1.20 0.00 0.00 173.24 174.69 1k5j s LEU 17 N -3.65 -1.07 0.38 3.45 2.96 -0.74 -4.94 118.68 115.06 1k5j s LEU 17 Ca 0.33 1.53 -0.28 0.00 -0.22 0.00 0.00 54.13 55.49 1k5j s LEU 17 Cb -0.00 2.26 -0.10 0.00 0.50 0.00 0.00 46.19 48.85 1k5j s LEU 17 CO 0.18 -0.22 1.39 0.27 -1.32 0.00 0.00 176.35 176.65 1k5j s ILE 18 N 2.59 2.35 0.15 6.68 -4.36 -1.26 -0.04 121.20 127.31 1k5j s ILE 18 Ca -0.07 0.34 0.03 0.00 -0.26 0.00 0.00 60.65 60.69 1k5j s ILE 18 Cb -0.10 -3.21 -0.05 0.00 1.25 0.00 0.00 42.46 40.35 1k5j s ILE 18 CO -0.19 0.07 -0.05 0.86 0.24 0.00 0.00 174.94 175.87 1k5j s TRP 19 N -1.16 1.21 -0.22 1.37 -0.00 0.17 -4.80 118.94 115.51 1k5j s TRP 19 Ca 0.53 -0.88 -0.32 0.00 -0.00 0.00 0.00 56.10 55.43 1k5j s TRP 19 Cb -0.43 -0.66 0.16 0.00 -0.00 0.00 0.00 33.47 32.54 1k5j s TRP 19 CO 0.57 -0.06 1.22 0.20 -0.00 0.00 0.00 176.95 178.88 1k5j s GLY 20 N -3.16 -0.15 0.08 5.86 0.00 -1.26 -1.14 107.32 107.55 1k5j s GLY 20 Ca 0.19 2.13 -0.11 0.00 0.00 0.00 0.00 44.72 46.94 1k5j s GLY 20 CO 0.01 0.84 0.25 0.00 0.00 0.00 0.00 173.10 174.20 1k5j s GLU 22 N -3.51 2.73 0.01 0.00 2.12 -1.26 -1.31 118.70 117.49 1k5j s GLU 22 Ca 0.02 -0.75 0.08 0.00 0.36 0.00 0.00 54.97 54.68 1k5j s GLU 22 Cb 0.03 -2.38 -0.02 0.00 0.26 0.00 0.00 34.13 32.01 1k5j s GLU 22 CO -0.09 0.45 -0.25 -0.51 -0.54 0.00 0.00 175.26 174.33 1k5j s LEU 23 N -0.30 2.20 0.00 2.70 1.43 0.26 -4.93 118.68 120.05 1k5j s LEU 23 Ca 0.02 -0.49 -0.08 0.00 -1.03 0.00 0.00 54.13 52.54 1k5j s LEU 23 Cb -0.13 -1.35 0.03 0.00 0.03 0.00 0.00 46.19 44.77 1k5j s LEU 23 CO 0.03 0.29 0.53 -0.46 0.23 0.00 0.00 176.35 176.97 1k5j n ASN 24 N 2.09 -1.54 -0.25 2.29 0.23 -1.05 -0.40 115.26 116.62 1k5j n ASN 24 Ca -0.16 -2.27 0.04 0.00 -0.53 0.00 0.00 54.58 51.65 1k5j n ASN 24 Cb 0.52 2.62 0.17 0.00 -2.08 0.00 0.00 39.78 41.00 1k5j n ASN 24 CO 0.00 0.00 0.00 -0.08 -0.93 0.00 0.00 177.26 176.25 1k5j h GLU 25 N 0.00 0.51 -0.27 -3.83 4.81 -1.19 -1.79 114.58 112.83 1k5j h GLU 25 Ca -0.24 -0.03 -0.12 0.00 -0.13 0.00 0.00 59.36 58.84 1k5j h GLU 25 Cb 0.93 -0.12 -0.00 0.00 0.63 0.00 0.00 28.75 30.19 1k5j h GLU 25 CO 0.31 0.34 -0.30 1.96 -0.73 0.00 0.00 179.01 180.59 1k5j h GLN 26 N 0.53 0.67 -2.75 1.92 4.20 -1.97 -3.36 115.11 114.35 1k5j h GLN 26 Ca 0.39 -0.37 -0.61 0.00 0.06 0.00 0.00 58.65 58.12 1k5j h GLN 26 Cb 0.51 0.02 -0.42 0.00 0.30 0.00 0.00 27.48 27.89 1k5j h GLN 26 CO -0.34 0.98 -0.64 0.09 -0.67 0.00 0.00 178.83 178.26 1k5j n ASN 27 N -4.27 2.78 0.13 1.46 3.02 -1.06 -4.92 115.26 112.40 1k5j n ASN 27 Ca -0.04 -3.18 0.10 0.00 -0.03 0.00 0.00 54.58 51.44 1k5j n ASN 27 Cb 0.48 -0.71 0.49 0.00 -0.61 0.00 0.00 39.78 39.42 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 1.73 0.15 -4.47 3.52 5.02 -0.70 -2.54 118.16 120.87 1k5j n LYS 28 Ca 0.23 0.51 -0.23 0.00 -2.02 0.00 0.00 58.31 56.80 1k5j n LYS 28 Cb 0.38 -1.86 -0.14 0.00 -0.02 0.00 0.00 35.03 33.40 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 -3.37 1.39 -0.11 -0.18 2.01 -1.26 -0.12 115.64 113.99 1k5j s THR 29 Ca 0.01 -1.13 -0.04 0.00 0.31 0.00 0.00 61.69 60.85 1k5j s THR 29 Cb 0.07 -1.24 0.05 0.00 0.01 0.00 0.00 72.50 71.40 1k5j s THR 29 CO 0.28 0.08 0.09 0.12 -0.69 0.00 0.00 174.62 174.50 1k5j s PHE 30 N -0.86 0.10 -0.34 4.92 5.36 -0.61 -5.00 117.98 121.55 1k5j s PHE 30 Ca 0.04 -0.00 -0.13 0.00 -0.96 0.00 0.00 56.93 55.88 1k5j s PHE 30 Cb -0.08 -0.57 -0.02 0.00 -0.34 0.00 0.00 43.02 42.01 1k5j s PHE 30 CO 0.02 -0.37 0.24 -2.00 -1.46 0.00 0.00 175.22 171.64 1k5j s GLU 31 N 2.17 3.53 -0.47 10.12 2.12 -1.26 -0.75 118.70 134.15 1k5j s GLU 31 Ca 0.03 -0.62 -0.26 0.00 0.36 0.00 0.00 54.97 54.48 1k5j s GLU 31 Cb -0.14 -3.80 0.03 0.00 0.26 0.00 0.00 34.13 30.48 1k5j s GLU 31 CO -0.07 -0.43 0.99 0.12 -0.54 0.00 0.00 175.26 175.34 1k5j s PHE 32 N 1.73 2.88 -0.29 5.30 5.36 0.11 -4.95 117.98 128.12 1k5j s PHE 32 Ca 0.06 0.45 -0.05 0.00 -0.96 0.00 0.00 56.93 56.43 1k5j s PHE 32 Cb -0.17 -4.12 0.02 0.00 -0.34 0.00 0.00 43.02 38.40 1k5j s PHE 32 CO 0.11 -1.17 0.04 0.15 -1.46 0.00 0.00 175.22 172.88 1k5j s LYS 33 N 3.99 2.95 0.13 10.12 1.02 -1.26 -1.89 119.74 134.79 1k5j s LYS 33 Ca 0.40 -0.94 -0.31 0.00 0.02 0.00 0.00 55.97 55.14 1k5j s LYS 33 Cb -0.09 -3.27 -0.11 0.00 -0.52 0.00 0.00 37.83 33.84 1k5j s LYS 33 CO 0.28 -0.46 1.85 -2.00 -0.92 0.00 0.00 175.35 174.09 1k5j s GLU 42 N 1.43 4.13 0.08 1.68 2.56 -1.26 -5.05 118.70 122.27 1k5j s GLU 42 Ca 0.01 2.62 0.09 0.00 0.00 0.00 0.00 54.97 57.69 1k5j s GLU 42 Cb -0.17 -3.59 -0.03 0.00 2.00 0.00 0.00 34.13 32.33 1k5j s GLU 42 CO 0.01 -0.85 -0.21 -1.01 -0.56 0.00 0.00 175.26 172.63 1k5j s HIS 43 N 2.74 2.47 -0.07 5.30 4.02 -1.26 -4.40 115.29 124.09 1k5j s HIS 43 Ca 0.82 -0.31 -0.06 0.00 1.02 0.00 0.00 55.06 56.53 1k5j s HIS 43 Cb -0.47 -1.38 0.02 0.00 -1.02 0.00 0.00 32.58 29.73 1k5j s HIS 43 CO 0.37 0.28 0.18 -0.65 1.02 0.00 0.00 174.74 175.94 1k5j s GLN 44 N -1.69 0.21 -0.25 1.40 -1.52 -0.68 -4.29 119.66 112.83 1k5j s GLN 44 Ca 0.15 0.26 -0.03 0.00 -1.95 0.00 0.00 55.36 53.79 1k5j s GLN 44 Cb -0.10 0.09 0.01 0.00 -0.22 0.00 0.00 33.01 32.79 1k5j s GLN 44 CO 0.06 -0.03 -0.02 -1.17 -0.25 0.00 0.00 175.29 173.87 1k5j s LEU 45 N 0.17 3.27 -0.26 2.90 0.20 0.50 -1.13 118.68 124.33 1k5j s LEU 45 Ca -0.01 -0.72 -0.10 0.00 0.69 0.00 0.00 54.13 53.99 1k5j s LEU 45 Cb -0.02 -1.73 -0.04 0.00 -0.43 0.00 0.00 46.19 43.97 1k5j s LEU 45 CO -0.00 -0.12 0.14 0.00 -0.29 0.00 0.00 176.35 176.08 1k5j s ALA 46 N 1.40 3.42 0.39 5.97 0.00 -0.21 -0.09 121.76 132.65 1k5j s ALA 46 Ca 0.02 -1.05 -0.23 0.00 0.00 0.00 0.00 51.96 50.70 1k5j s ALA 46 Cb -0.16 -2.30 -0.11 0.00 0.00 0.00 0.00 23.12 20.55 1k5j s ALA 46 CO -0.03 -0.44 0.94 -0.51 0.00 0.00 0.00 175.76 175.73 1k5j s LEU 47 N 1.53 4.08 0.03 0.00 1.43 -0.45 0.06 118.68 125.37 1k5j s LEU 47 Ca 0.07 1.73 0.00 0.00 -1.03 0.00 0.00 54.13 54.89 1k5j s LEU 47 Cb -0.15 -4.34 0.00 0.00 0.03 0.00 0.00 46.19 41.72 1k5j s LEU 47 CO 0.07 -0.25 0.00 0.54 0.23 0.00 0.00 176.35 176.94 1k5j n ARG 48 N -0.22 0.00 -3.86 1.70 5.12 -0.14 -4.55 116.66 114.72 1k5j n ARG 48 Ca 0.05 0.00 -0.09 0.00 -1.93 0.00 0.00 57.85 55.88 1k5j n ARG 48 Cb 0.53 -0.49 -0.07 0.00 -1.16 0.00 0.00 32.46 31.27 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 -1.17 0.02 0.00 -1.18 0.00 0.00 61.69 59.36 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 -0.64 -0.08 -0.69 -0.54 0.00 0.00 174.62 172.67 1k5j s VAL 50 N -3.78 0.81 0.00 2.29 1.01 -0.45 -0.44 120.40 119.84 1k5j s VAL 50 Ca 0.04 -0.29 -0.17 0.00 0.00 0.00 0.00 61.98 61.57 1k5j s VAL 50 Cb 0.05 -0.77 0.03 0.00 0.00 0.00 0.00 36.38 35.68 1k5j s VAL 50 CO -0.11 0.28 0.36 0.00 0.00 0.00 0.00 175.10 175.64 1k5j s LEU 52 N -1.59 4.14 0.59 0.00 1.43 -0.53 -0.15 118.68 122.57 1k5j s LEU 52 Ca -0.10 0.80 -0.15 0.00 -1.03 0.00 0.00 54.13 53.65 1k5j s LEU 52 Cb -0.03 -3.58 -0.04 0.00 0.03 0.00 0.00 46.19 42.57 1k5j s LEU 52 CO 0.02 -0.10 1.04 -0.83 0.23 0.00 0.00 176.35 176.71 1k5j s GLY 53 N -2.67 2.04 0.42 -3.19 0.00 -0.37 -4.93 107.32 98.62 1k5j s GLY 53 Ca 0.45 0.29 0.30 0.00 0.00 0.00 0.00 44.72 45.76 1k5j s GLY 53 CO 0.25 0.59 1.89 1.29 0.00 0.00 0.00 173.10 177.12 1k5j h ASP 54 N 0.38 0.00 -0.48 1.64 2.03 -1.98 -2.30 116.42 115.71 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 1.21 0.00 0.00 0.00 -0.83 0.00 0.00 39.33 39.71 1k5j h ASP 54 CO 0.58 0.00 0.00 0.29 -1.03 0.00 0.00 179.24 179.08 1k5j n LYS 55 N -2.65 2.50 -2.16 4.15 4.76 -1.26 -4.97 118.16 118.52 1k5j n LYS 55 Ca 0.00 -2.29 -0.40 0.00 -2.87 0.00 0.00 58.31 52.75 1k5j n LYS 55 Cb 0.21 -1.52 -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 -1.38 3.37 0.28 7.82 0.00 -0.87 -4.84 121.76 126.14 1k5j s ALA 56 Ca 0.41 1.17 -0.30 0.00 0.00 0.00 0.00 51.96 53.24 1k5j s ALA 56 Cb 0.23 -3.45 -0.13 0.00 0.00 0.00 0.00 23.12 19.77 1k5j s ALA 56 CO 0.31 -0.62 1.39 1.17 0.00 0.00 0.00 175.76 178.01 1k5j n LYS 57 N 0.54 2.14 -1.52 0.00 4.81 -1.26 -4.82 118.16 118.06 1k5j n LYS 57 Ca 0.02 0.76 -0.42 0.00 -0.87 0.00 0.00 58.31 57.80 1k5j n LYS 57 Cb 0.43 -2.40 -0.03 0.00 0.02 0.00 0.00 35.03 33.05 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 1.68 3.21 -3.88 3.14 4.64 -1.26 -4.69 116.55 119.39 1k5j n ASP 58 Ca 0.09 -2.76 -0.12 0.00 -1.38 0.00 0.00 54.79 50.62 1k5j n ASP 58 Cb 0.34 -1.40 -0.07 0.00 -1.04 0.00 0.00 41.12 38.95 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 4.38 1.50 0.23 -0.67 -1.05 -1.26 -4.93 118.70 116.88 1k5j s GLU 59 Ca 0.54 -1.56 -0.30 0.00 -0.15 0.00 0.00 54.97 53.50 1k5j s GLU 59 Cb 0.13 0.38 -0.09 0.00 -0.44 0.00 0.00 34.13 34.10 1k5j s GLU 59 CO 0.04 -0.57 1.27 -0.06 0.95 0.00 0.00 175.26 176.88 1k5j s PHE 60 N -3.84 3.29 -0.07 4.83 0.40 -1.26 -4.37 117.98 116.95 1k5j s PHE 60 Ca 0.32 1.34 0.05 0.00 -0.60 0.00 0.00 56.93 58.04 1k5j s PHE 60 Cb 0.03 -3.55 -0.01 0.00 0.51 0.00 0.00 43.02 40.00 1k5j s PHE 60 CO 0.14 -1.61 -0.24 -1.01 0.70 0.00 0.00 175.22 173.20 1k5j s HIS 61 N -0.26 2.49 -0.08 0.36 3.76 0.21 -3.18 115.29 118.59 1k5j s HIS 61 Ca 0.53 -0.83 0.01 0.00 -0.15 0.00 0.00 55.06 54.63 1k5j s HIS 61 Cb -0.36 -1.64 0.02 0.00 1.11 0.00 0.00 32.58 31.71 1k5j s HIS 61 CO 0.41 -0.28 -0.10 0.42 -0.85 0.00 0.00 174.74 174.34 1k5j s ILE 62 N 0.01 1.03 -0.09 0.60 1.01 -0.39 -0.44 121.20 122.93 1k5j s ILE 62 Ca -0.09 -0.37 0.00 0.00 0.00 0.00 0.00 60.65 60.20 1k5j s ILE 62 Cb -0.15 -1.00 -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 0.00 174.94 175.79 1k5j s VAL 63 N 1.10 3.46 0.11 2.92 0.11 -0.79 0.05 120.40 127.36 1k5j s VAL 63 Ca -0.06 -0.55 0.04 0.00 -2.93 0.00 0.00 61.98 58.48 1k5j s VAL 63 Cb -0.14 -2.43 -0.04 0.00 -1.53 0.00 0.00 36.38 32.24 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 -0.31 0.91 -0.14 1.54 -1.05 -0.24 -1.43 118.70 117.98 1k5j s GLU 64 Ca 0.04 -1.19 -0.10 0.00 -0.15 0.00 0.00 54.97 53.57 1k5j s GLU 64 Cb -0.13 -0.66 -0.05 0.00 -0.44 0.00 0.00 34.13 32.86 1k5j s GLU 64 CO 0.02 0.11 0.18 0.42 0.95 0.00 0.00 175.26 176.95 1k5j s ILE 65 N -2.36 5.40 -0.12 1.83 1.01 -0.16 -0.62 121.20 126.19 1k5j s ILE 65 Ca 0.07 0.31 0.01 0.00 0.00 0.00 0.00 60.65 61.03 1k5j s ILE 65 Cb -0.03 -3.49 -0.02 0.00 0.01 0.00 0.00 42.46 38.93 1k5j s ILE 65 CO 0.01 0.52 -0.14 -0.69 0.00 0.00 0.00 174.94 174.64 1k5j s VAL 66 N -0.33 3.00 0.16 2.92 1.01 0.35 0.60 120.40 128.10 1k5j s VAL 66 Ca 0.14 -0.69 -0.01 0.00 0.00 0.00 0.00 61.98 61.41 1k5j s VAL 66 Cb -0.12 -2.24 -0.04 0.00 0.00 0.00 0.00 36.38 33.98 1k5j s VAL 66 CO 0.03 0.53 0.10 0.42 0.00 0.00 0.00 175.10 176.18 1k5j s THR 67 N 0.22 0.05 -0.18 3.92 -4.23 0.18 -3.43 115.64 112.17 1k5j s THR 67 Ca -0.09 -1.94 -0.14 0.00 -1.18 0.00 0.00 61.69 58.35 1k5j s THR 67 Cb -0.15 -2.25 -0.04 0.00 1.34 0.00 0.00 72.50 71.39 1k5j s THR 67 CO 0.05 -0.25 0.30 0.00 -0.54 0.00 0.00 174.62 174.19 1k5j s GLN 68 N -4.10 4.22 0.00 3.99 -2.07 -1.26 0.22 119.66 120.66 1k5j s GLN 68 Ca 0.31 0.08 0.00 0.00 -1.82 0.00 0.00 55.36 53.93 1k5j s GLN 68 Cb 0.07 -3.46 0.00 0.00 -1.09 0.00 0.00 33.01 28.53 1k5j s GLN 68 CO 0.06 0.15 0.00 0.39 -1.32 0.00 0.00 175.29 174.58 1k5j n GLU 69 N 3.87 2.32 -1.85 9.60 1.02 -1.26 -4.83 120.64 129.51 1k5j n GLU 69 Ca -0.11 0.00 -0.42 0.00 -0.02 0.00 0.00 57.16 56.61 1k5j n GLU 69 Cb 0.52 -0.54 -0.03 0.00 -0.02 0.00 0.00 31.44 31.37 1k5j n GLU 69 CO 0.00 0.00 0.00 -2.00 1.18 0.00 0.00 177.13 176.31 1k5j s GLU 73 N -0.73 4.18 -0.13 3.49 2.12 -1.26 -5.19 118.70 121.17 1k5j s GLU 73 Ca 0.00 2.44 0.02 0.00 0.36 0.00 0.00 54.97 57.79 1k5j s GLU 73 Cb 0.00 -3.47 0.01 0.00 0.26 0.00 0.00 34.13 30.93 1k5j s GLU 73 CO 0.00 -0.74 -0.20 0.21 -0.54 0.00 0.00 175.26 173.99 1k5j s LYS 74 N 2.27 2.75 -0.08 4.30 2.20 0.60 -4.98 119.74 126.81 1k5j s LYS 74 Ca 0.75 -0.76 0.02 0.00 -0.36 0.00 0.00 55.97 55.63 1k5j s LYS 74 Cb -0.43 -2.26 -0.02 0.00 -1.51 0.00 0.00 37.83 33.61 1k5j s LYS 74 CO 0.33 -0.03 -0.14 -1.54 -0.36 0.00 0.00 175.35 173.61 1k5j s SER 75 N 0.88 4.03 -0.27 1.43 1.04 -1.26 0.49 113.70 120.04 1k5j s SER 75 Ca -0.07 -0.24 0.01 0.00 0.48 0.00 0.00 55.95 56.14 1k5j s SER 75 Cb -0.15 -1.11 0.07 0.00 0.10 0.00 0.00 66.02 64.93 1k5j s SER 75 CO -0.02 0.29 -0.01 -0.69 0.98 0.00 0.00 173.24 173.78 1k5j s VAL 76 N -0.37 1.56 0.21 5.02 1.01 0.20 -4.92 120.40 123.12 1k5j s VAL 76 Ca 0.04 -1.45 -0.32 0.00 0.00 0.00 0.00 61.98 60.25 1k5j s VAL 76 Cb -0.12 -1.94 -0.11 0.00 0.00 0.00 0.00 36.38 34.20 1k5j s VAL 76 CO 0.02 -0.28 1.67 -2.84 0.00 0.00 0.00 175.10 173.67 1k5j s PRO 77 N 1.34 4.14 0.00 2.72 0.02 -1.26 -0.99 135.00 140.97 1k5j s PRO 77 Ca -0.00 2.55 0.00 0.00 0.02 0.00 0.00 61.00 63.57 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 -0.10 -0.70 0.00 0.44 -0.33 0.00 0.00 177.00 176.31 1k5j n ILE 78 N 3.71 0.00 -3.62 2.83 -5.35 -0.51 -4.93 119.36 111.49 1k5j n ILE 78 Ca 0.14 -0.44 -0.14 0.00 -0.27 0.00 0.00 62.75 62.04 1k5j n ILE 78 Cb 0.36 0.95 -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 -1.08 -1.79 -0.16 -1.28 0.00 -1.14 -5.02 121.76 111.30 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 -1.13 0.04 0.00 0.00 0.00 0.00 23.12 22.03 1k5j s ALA 79 CO 0.00 -0.34 -0.08 0.99 0.00 0.00 0.00 175.76 176.34 1k5j s THR 80 N 0.28 1.24 0.25 0.00 2.01 -1.26 -1.89 115.64 116.28 1k5j s THR 80 Ca -0.00 -0.63 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 71.07 1k5j s THR 80 CO 0.01 0.22 -0.12 -0.76 -0.69 0.00 0.00 174.62 173.29 1k5j s LEU 81 N 1.59 2.54 -0.29 4.42 1.43 0.42 -4.94 118.68 123.85 1k5j s LEU 81 Ca 0.02 -1.09 -0.13 0.00 -1.03 0.00 0.00 54.13 51.89 1k5j s LEU 81 Cb -0.15 -0.73 0.11 0.00 0.03 0.00 0.00 46.19 45.45 1k5j s LEU 81 CO -0.08 -0.21 0.68 -0.75 0.23 0.00 0.00 176.35 176.22 1k5j s LYS 82 N -3.66 0.64 0.23 1.70 2.20 -0.71 0.64 119.74 120.79 1k5j s LYS 82 Ca 0.27 1.33 -0.17 0.00 -0.36 0.00 0.00 55.97 57.04 1k5j s LYS 82 Cb 0.00 0.50 0.25 0.00 -1.51 0.00 0.00 37.83 37.07 1k5j s LYS 82 CO 0.10 -0.17 1.55 -1.35 -0.36 0.00 0.00 175.35 175.12 1k5j h PRO 83 N 7.48 -0.01 -0.00 4.03 0.11 -1.78 0.60 132.00 142.42 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 -0.05 -1.13 -0.21 0.00 0.00 178.00 176.73 1k5j n SER 84 N -5.48 0.40 0.00 -2.05 3.41 -1.26 -4.16 113.62 104.48 1k5j n SER 84 Ca 0.10 -0.73 -0.02 0.00 -0.26 0.00 0.00 58.87 57.96 1k5j n SER 84 Cb 0.40 -0.08 -0.01 0.00 -0.26 0.00 0.00 64.21 64.27 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 -0.88 0.59 -3.33 -1.33 2.08 -0.15 -5.01 119.36 111.33 1k5j n ILE 85 Ca 0.17 0.12 -0.12 0.00 0.56 0.00 0.00 62.75 63.48 1k5j n ILE 85 Cb 0.24 -1.59 -0.06 0.00 -0.75 0.00 0.00 39.64 37.47 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 -6.52 -0.46 0.21 1.39 0.20 0.19 -4.97 118.68 108.72 1k5j s LEU 86 Ca -0.04 -1.17 0.21 0.00 0.69 0.00 0.00 54.13 53.83 1k5j s LEU 86 Cb 0.01 0.90 0.90 0.00 -0.43 0.00 0.00 46.19 47.58 1k5j s LEU 86 CO 0.05 -0.27 1.64 -0.81 -0.29 0.00 0.00 176.35 176.68 1k5j n PRO 87 N 4.55 0.15 -3.87 0.98 -0.04 -1.19 -1.73 135.00 133.85 1k5j n PRO 87 Ca 0.08 0.41 -0.07 0.00 -0.04 0.00 0.00 63.50 63.88 1k5j n PRO 87 Cb 0.48 -1.80 -0.02 0.00 -0.04 0.00 0.00 33.50 32.12 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 1.80 -0.11 0.54 0.23 -1.26 -1.45 119.30 115.78 1k5j s MET 88 Ca 0.04 -1.03 -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 0.34 -0.82 0.40 0.00 -2.03 0.00 0.00 175.02 172.91 1k5j s ALA 89 N -3.85 -0.99 -0.24 3.16 0.00 0.22 -4.99 121.76 115.07 1k5j s ALA 89 Ca 0.12 0.92 -0.16 0.00 0.00 0.00 0.00 51.96 52.84 1k5j s ALA 89 Cb -0.06 -0.41 -0.03 0.00 0.00 0.00 0.00 23.12 22.62 1k5j s ALA 89 CO 0.07 -0.22 0.42 0.99 0.00 0.00 0.00 175.76 177.02 1k5j s THR 90 N -0.32 5.15 -0.02 0.00 2.01 -1.26 -1.34 115.64 119.85 1k5j s THR 90 Ca -0.05 0.71 -0.20 0.00 0.31 0.00 0.00 61.69 62.46 1k5j s THR 90 Cb -0.03 -3.75 -0.05 0.00 0.01 0.00 0.00 72.50 68.68 1k5j s THR 90 CO 0.02 0.17 0.59 -0.04 -0.69 0.00 0.00 174.62 174.66 1k5j s MET 91 N 1.89 4.31 -0.04 4.92 -1.94 0.16 -4.96 119.30 123.65 1k5j s MET 91 Ca 0.18 0.71 0.02 0.00 -1.71 0.00 0.00 55.69 54.89 1k5j s MET 91 Cb -0.15 -3.35 0.01 0.00 2.01 0.00 0.00 34.83 33.34 1k5j s MET 91 CO 0.09 0.34 -0.10 0.08 -0.01 0.00 0.00 175.02 175.43 1k5j s VAL 92 N -0.09 0.88 -1.64 -6.03 1.01 -1.26 -4.39 120.40 108.88 1k5j s VAL 92 Ca 0.31 -0.38 0.00 0.00 0.00 0.00 0.00 61.98 61.91 1k5j s VAL 92 Cb -0.18 -0.80 0.00 0.00 0.00 0.00 0.00 36.38 35.40 1k5j s VAL 92 CO 0.17 0.28 0.00 0.61 0.00 0.00 0.00 175.10 176.16 1k5j n GLY 93 N 3.53 1.57 3.36 4.51 0.00 -1.26 -4.96 105.19 111.94 1k5j n GLY 93 Ca -0.21 -0.28 -0.45 0.00 0.00 0.00 0.00 46.02 45.09 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 -2.57 5.19 -0.15 -0.61 1.01 -1.26 -5.02 121.20 117.79 1k5j s ILE 94 Ca 0.00 -1.19 0.01 0.00 0.00 0.00 0.00 60.65 59.48 1k5j s ILE 94 Cb 0.00 -4.23 0.00 0.00 0.01 0.00 0.00 42.46 38.25 1k5j s ILE 94 CO 0.00 -0.72 -0.18 -1.61 0.00 0.00 0.00 174.94 172.43 1k5j s GLU 95 N 1.72 3.14 0.09 2.79 2.02 -1.26 -1.34 118.70 125.86 1k5j s GLU 95 Ca 0.05 -0.79 0.09 0.00 0.02 0.00 0.00 54.97 54.34 1k5j s GLU 95 Cb -0.26 -2.55 -0.04 0.00 0.10 0.00 0.00 34.13 31.38 1k5j s GLU 95 CO 0.06 -0.00 -0.22 -0.51 0.02 0.00 0.00 175.26 174.60 1k5j s LEU 96 N 0.83 2.48 -0.27 1.80 1.43 0.88 -4.90 118.68 120.93 1k5j s LEU 96 Ca -0.06 -0.59 -0.10 0.00 -1.03 0.00 0.00 54.13 52.35 1k5j s LEU 96 Cb -0.15 -1.40 -0.05 0.00 0.03 0.00 0.00 46.19 44.62 1k5j s LEU 96 CO -0.01 0.21 0.17 -0.89 0.23 0.00 0.00 176.35 176.06 1k5j s THR 97 N -1.01 5.19 0.77 5.49 2.01 -1.26 -0.37 115.64 126.45 1k5j s THR 97 Ca 0.15 0.13 -0.14 0.00 0.31 0.00 0.00 61.69 62.13 1k5j s THR 97 Cb -0.10 -3.46 0.06 0.00 0.01 0.00 0.00 72.50 69.01 1k5j s THR 97 CO 0.06 0.27 1.22 -2.16 -0.69 0.00 0.00 174.62 173.33 1k5j s PRO 98 N 1.64 1.87 0.30 4.92 0.04 -1.26 -4.48 135.00 138.04 1k5j s PRO 98 Ca 0.07 1.81 -0.17 0.00 0.04 0.00 0.00 61.00 62.74 1k5j s PRO 98 Cb -0.16 -1.80 -0.09 0.00 0.04 0.00 0.00 34.50 32.50 1k5j s PRO 98 CO 0.09 -2.05 0.75 -1.25 0.04 0.00 0.00 177.00 174.59 1k5j s PRO 99 N -3.98 4.11 -0.03 0.56 0.04 -1.26 -5.06 135.00 129.38 1k5j s PRO 99 Ca 0.75 0.78 -0.02 0.00 0.04 0.00 0.00 61.00 62.55 1k5j s PRO 99 Cb -0.30 -2.56 0.01 0.00 0.04 0.00 0.00 34.50 31.69 1k5j s PRO 99 CO 0.48 0.22 0.06 0.14 0.04 0.00 0.00 177.00 177.94 1k5j s VAL 100 N -1.85 -0.01 -0.10 -0.36 -7.23 -0.79 -5.00 120.40 105.05 1k5j s VAL 100 Ca 0.51 0.05 0.00 0.00 -1.81 0.00 0.00 61.98 60.73 1k5j s VAL 100 Cb -0.12 -0.10 -0.02 0.00 0.56 0.00 0.00 36.38 36.69 1k5j s VAL 100 CO 0.18 0.02 -0.10 -0.89 -0.31 0.00 0.00 175.10 174.00 1k5j s THR 101 N 0.31 3.37 -0.17 5.32 2.01 -1.22 0.05 115.64 125.31 1k5j s THR 101 Ca -0.02 -0.57 -0.05 0.00 0.31 0.00 0.00 61.69 61.36 1k5j s THR 101 Cb -0.03 -2.40 -0.03 0.00 0.01 0.00 0.00 72.50 70.04 1k5j s THR 101 CO -0.01 0.55 -0.01 -0.36 -0.69 0.00 0.00 174.62 174.10 1k5j s PHE 102 N -0.14 3.08 -0.04 4.92 0.40 0.07 -0.50 117.98 125.77 1k5j s PHE 102 Ca 0.00 -0.25 0.05 0.00 -0.60 0.00 0.00 56.93 56.13 1k5j s PHE 102 Cb -0.13 -2.01 -0.01 0.00 0.51 0.00 0.00 43.02 41.38 1k5j s PHE 102 CO 0.03 -0.04 -0.18 0.50 0.70 0.00 0.00 175.22 176.23 1k5j s ARG 103 N 0.51 1.84 -0.94 0.44 3.52 0.21 -1.57 118.95 122.97 1k5j s ARG 103 Ca -0.01 -0.65 -0.22 0.00 -0.13 0.00 0.00 55.73 54.71 1k5j s ARG 103 Cb -0.14 -1.62 0.08 0.00 -1.56 0.00 0.00 34.95 31.71 1k5j s ARG 103 CO 0.02 0.28 1.28 -1.17 -0.81 0.00 0.00 175.30 174.91 1k5j s LEU 104 N -0.06 4.08 0.34 -0.88 2.96 0.83 -1.08 118.68 124.88 1k5j s LEU 104 Ca -0.02 -1.54 0.03 0.00 -0.22 0.00 0.00 54.13 52.38 1k5j s LEU 104 Cb -0.11 -2.50 0.61 0.00 0.50 0.00 0.00 46.19 44.69 1k5j s LEU 104 CO 0.02 -1.38 1.95 0.50 -1.32 0.00 0.00 176.35 176.12 1k5j h LYS 105 N 9.46 0.73 -2.85 1.98 3.64 -0.70 -3.45 116.57 125.39 1k5j h LYS 105 Ca 0.11 -0.09 -0.09 0.00 -1.27 0.00 0.00 60.65 59.31 1k5j h LYS 105 Cb 1.02 -0.14 -0.18 0.00 -0.41 0.00 0.00 32.23 32.52 1k5j h LYS 105 CO 1.29 0.57 -0.11 0.00 -2.27 0.00 0.00 179.45 178.92 1k5j s ALA 106 N -5.43 -1.07 0.00 5.00 0.00 -1.15 -4.91 121.76 114.20 1k5j s ALA 106 Ca -0.09 0.49 0.00 0.00 0.00 0.00 0.00 51.96 52.36 1k5j s ALA 106 Cb 0.17 0.19 0.00 0.00 0.00 0.00 0.00 23.12 23.48 1k5j s ALA 106 CO 0.77 -0.37 0.00 0.41 0.00 0.00 0.00 175.76 176.56 1k5j n GLY 107 N 0.84 2.44 0.09 0.00 0.00 -1.19 -1.27 105.19 106.10 1k5j n GLY 107 Ca -0.20 -1.73 -0.07 0.00 0.00 0.00 0.00 46.02 44.02 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 0.08 -4.05 1.61 4.64 -1.88 -3.41 113.55 110.54 1k5j h SER 108 Ca 0.00 -0.07 0.00 0.00 -0.47 0.00 0.00 61.79 61.25 1k5j h SER 108 Cb 0.00 -0.03 0.00 0.00 -0.31 0.00 0.00 62.40 62.06 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 1.06 -2.14 3.77 -0.77 0.00 -1.26 -0.77 105.19 105.07 1k5j n GLY 109 Ca -0.02 -1.48 -0.37 0.00 0.00 0.00 0.00 46.02 44.15 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 3.65 -0.09 1.61 0.04 -1.26 -3.99 135.00 134.79 1k5j s PRO 110 Ca 0.00 1.81 0.02 0.00 0.04 0.00 0.00 61.00 62.87 1k5j s PRO 110 Cb 0.00 -2.35 0.01 0.00 0.04 0.00 0.00 34.50 32.20 1k5j s PRO 110 CO 0.00 -0.65 -0.16 -1.17 0.04 0.00 0.00 177.00 175.06 1k5j s LEU 111 N -3.16 1.77 -0.01 -3.56 0.20 0.46 -1.24 118.68 113.14 1k5j s LEU 111 Ca 0.65 -0.41 -0.00 0.00 0.69 0.00 0.00 54.13 55.06 1k5j s LEU 111 Cb -0.29 -1.07 -0.04 0.00 -0.43 0.00 0.00 46.19 44.36 1k5j s LEU 111 CO 0.35 0.05 0.06 -0.31 -0.29 0.00 0.00 176.35 176.21 1k5j s TYR 112 N 0.78 3.25 -0.09 5.38 1.51 0.79 -0.57 117.35 128.39 1k5j s TYR 112 Ca -0.11 0.19 0.02 0.00 -1.01 0.00 0.00 57.07 56.16 1k5j s TYR 112 Cb -0.16 -1.73 0.01 0.00 -0.11 0.00 0.00 41.96 39.97 1k5j s TYR 112 CO 0.02 0.54 -0.15 0.42 -1.11 0.00 0.00 175.55 175.26 1k5j s ILE 113 N -1.15 1.41 0.20 2.71 1.01 -0.43 -1.55 121.20 123.41 1k5j s ILE 113 Ca 0.21 -0.62 0.09 0.00 0.00 0.00 0.00 60.65 60.34 1k5j s ILE 113 Cb -0.12 -1.28 -0.04 0.00 0.01 0.00 0.00 42.46 41.03 1k5j s ILE 113 CO 0.12 0.42 -0.08 -0.94 0.00 0.00 0.00 174.94 174.47 1k5j s SER 114 N 0.79 4.30 0.05 3.58 1.04 0.42 -1.30 113.70 122.58 1k5j s SER 114 Ca -0.11 -0.61 -0.26 0.00 0.48 0.00 0.00 55.95 55.45 1k5j s SER 114 Cb -0.16 -0.74 0.09 0.00 0.10 0.00 0.00 66.02 65.31 1k5j s SER 114 CO 0.02 0.08 1.20 -0.83 0.98 0.00 0.00 173.24 174.69 1k5j s GLY 115 N -3.05 -0.03 -0.16 7.32 0.00 -0.30 -0.96 107.32 110.14 1k5j s GLY 115 Ca 0.27 -0.12 0.02 0.00 0.00 0.00 0.00 44.72 44.88 1k5j s GLY 115 CO 0.16 4.72 -0.20 1.20 0.00 0.00 0.00 173.10 178.99 1k5j s GLN 116 N -2.04 2.90 -0.57 2.90 -0.21 0.11 0.45 119.66 123.20 1k5j s GLN 116 Ca 0.27 -0.80 -0.18 0.00 0.02 0.00 0.00 55.36 54.68 1k5j s GLN 116 Cb -0.01 -2.44 0.11 0.00 1.00 0.00 0.00 33.01 31.66 1k5j s GLN 116 CO 0.02 -0.13 0.62 -1.58 -2.12 0.00 0.00 175.29 172.10 1k5j s HIS 117 N 1.12 3.09 0.02 0.91 5.65 0.94 -1.04 115.29 125.97 1k5j s HIS 117 Ca -0.00 -1.03 -0.01 0.00 0.25 0.00 0.00 55.06 54.27 1k5j s HIS 117 Cb -0.14 -3.88 -0.04 0.00 -1.18 0.00 0.00 32.58 27.34 1k5j s HIS 117 CO -0.08 -1.17 0.16 0.14 -0.65 0.00 0.00 174.74 173.13 1k5j s VAL 118 N 2.31 5.16 0.00 0.89 -7.23 -0.29 -1.80 120.40 119.44 1k5j s VAL 118 Ca 0.09 -0.35 0.00 0.00 -1.81 0.00 0.00 61.98 59.90 1k5j s VAL 118 Cb -0.26 -3.44 0.00 0.00 0.56 0.00 0.00 36.38 33.24 1k5j s VAL 118 CO 0.06 0.25 0.00 0.00 -0.31 0.00 0.00 175.10 175.10