#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kj4 s GLN 2 N 0.00 1.02 -0.18 -0.52 0.74 -1.26 -5.11 119.66 114.35 1kj4 s GLN 2 Ca 0.00 -1.89 -0.29 0.00 0.05 0.00 0.00 55.36 53.22 1kj4 s GLN 2 Cb 0.00 -1.83 -0.01 0.00 1.10 0.00 0.00 33.01 32.27 1kj4 s GLN 2 CO 0.00 -1.24 1.26 0.42 -0.55 0.00 0.00 175.29 175.18 1kj4 s ILE 3 N 0.40 4.28 0.53 -2.34 -1.09 -1.26 -5.02 121.20 116.69 1kj4 s ILE 3 Ca 0.22 1.53 -0.09 0.00 -2.23 0.00 0.00 60.65 60.08 1kj4 s ILE 3 Cb -0.15 -4.03 -0.05 0.00 -1.58 0.00 0.00 42.46 36.65 1kj4 s ILE 3 CO -0.06 -0.18 0.90 0.42 -1.23 0.00 0.00 174.94 174.80 1kj4 s THR 4 N 3.60 4.77 -0.30 2.92 -4.23 -1.26 -5.01 115.64 116.13 1kj4 s THR 4 Ca 0.55 0.64 0.11 0.00 -1.18 0.00 0.00 61.69 61.80 1kj4 s THR 4 Cb -0.21 -3.83 0.66 0.00 1.34 0.00 0.00 72.50 70.46 1kj4 s THR 4 CO 0.15 -0.90 1.69 0.18 -0.54 0.00 0.00 174.62 175.19 1kj4 n LEU 5 N -2.24 5.40 -0.18 4.79 4.77 -1.26 -4.51 117.00 123.76 1kj4 n LEU 5 Ca 0.04 -3.30 0.00 0.00 -0.03 0.00 0.00 56.01 52.72 1kj4 n LEU 5 Cb 0.54 -0.70 0.01 0.00 -2.33 0.00 0.00 43.42 40.95 1kj4 n LEU 5 CO 0.54 0.87 0.45 -2.67 -1.33 0.00 0.00 177.39 175.25 1kj4 n TRP 6 N -0.45 0.05 -3.65 -1.77 4.27 -1.26 -4.74 117.44 109.90 1kj4 n TRP 6 Ca 0.37 -0.02 -0.01 0.00 -3.89 0.00 0.00 57.50 53.95 1kj4 n TRP 6 Cb 1.26 -0.03 -0.06 0.00 -1.36 0.00 0.00 31.31 31.11 1kj4 n TRP 6 CO 0.00 0.00 0.00 -1.59 -2.29 0.00 0.00 177.69 173.81 1kj4 s LYS 7 N -1.74 0.17 -0.04 -2.67 -2.85 -1.26 -5.12 119.74 106.23 1kj4 s LYS 7 Ca 0.02 0.27 -0.04 0.00 -1.00 0.00 0.00 55.97 55.22 1kj4 s LYS 7 Cb 0.01 0.05 -0.02 0.00 -2.06 0.00 0.00 37.83 35.81 1kj4 s LYS 7 CO 0.01 -0.03 0.18 0.54 0.10 0.00 0.00 175.35 176.15 1kj4 n ARG 8 N 2.91 0.00 -1.22 1.78 1.74 -1.26 -4.68 116.66 115.93 1kj4 n ARG 8 Ca -0.16 0.00 -0.42 0.00 -0.77 0.00 0.00 57.85 56.50 1kj4 n ARG 8 Cb 0.57 -0.13 -0.06 0.00 -1.02 0.00 0.00 32.46 31.81 1kj4 n ARG 8 CO 0.00 0.00 0.00 -0.35 -1.52 0.00 0.00 177.63 175.76 1kj4 n PRO 9 N 0.60 1.45 -3.24 5.56 -0.04 -1.26 -4.90 135.00 133.16 1kj4 n PRO 9 Ca 0.04 -1.88 -0.39 0.00 -0.04 0.00 0.00 63.50 61.24 1kj4 n PRO 9 Cb -0.00 -2.99 -0.06 0.00 -0.04 0.00 0.00 33.50 30.41 1kj4 n PRO 9 CO 0.00 0.00 0.00 -0.51 -0.04 0.00 0.00 175.50 174.95 1kj4 s LEU 10 N 2.21 4.34 0.34 1.53 1.43 -1.26 -1.16 118.68 126.11 1kj4 s LEU 10 Ca 0.59 1.00 0.03 0.00 -1.03 0.00 0.00 54.13 54.73 1kj4 s LEU 10 Cb 0.13 -2.84 -0.04 0.00 0.03 0.00 0.00 46.19 43.47 1kj4 s LEU 10 CO 0.13 0.02 0.11 0.68 0.23 0.00 0.00 176.35 177.52 1kj4 s VAL 11 N 0.33 0.73 -0.17 -1.59 -7.23 0.04 -4.95 120.40 107.56 1kj4 s VAL 11 Ca 0.30 -2.00 -0.07 0.00 -1.81 0.00 0.00 61.98 58.40 1kj4 s VAL 11 Cb -0.17 -2.56 -0.04 0.00 0.56 0.00 0.00 36.38 34.18 1kj4 s VAL 11 CO 0.14 0.00 0.07 -0.89 -0.31 0.00 0.00 175.10 174.11 1kj4 s THR 12 N -3.38 4.90 0.49 5.32 2.01 -1.26 -0.53 115.64 123.19 1kj4 s THR 12 Ca 0.32 0.00 0.02 0.00 0.31 0.00 0.00 61.69 62.34 1kj4 s THR 12 Cb 0.06 -3.19 -0.02 0.00 0.01 0.00 0.00 72.50 69.35 1kj4 s THR 12 CO 0.15 0.49 0.01 0.27 -0.69 0.00 0.00 174.62 174.85 1kj4 s ILE 13 N 0.08 1.28 -0.15 1.82 -4.36 -0.20 -0.37 121.20 119.30 1kj4 s ILE 13 Ca 0.06 -2.00 -0.04 0.00 -0.26 0.00 0.00 60.65 58.41 1kj4 s ILE 13 Cb -0.12 -2.30 0.07 0.00 1.25 0.00 0.00 42.46 41.36 1kj4 s ILE 13 CO 0.00 0.00 0.21 -0.60 0.24 0.00 0.00 174.94 174.79 1kj4 s ARG 14 N -3.85 0.13 -0.05 0.37 3.52 -1.12 -2.61 118.95 115.34 1kj4 s ARG 14 Ca 0.11 0.43 -0.06 0.00 -0.13 0.00 0.00 55.73 56.08 1kj4 s ARG 14 Cb 0.03 -0.68 0.01 0.00 -1.56 0.00 0.00 34.95 32.76 1kj4 s ARG 14 CO 0.06 -0.47 0.15 -1.50 -0.81 0.00 0.00 175.30 172.73 1kj4 s ILE 15 N 2.33 0.01 -1.42 4.11 2.07 -0.86 -1.94 121.20 125.50 1kj4 s ILE 15 Ca 0.04 -0.09 -0.09 0.00 -1.41 0.00 0.00 60.65 59.10 1kj4 s ILE 15 Cb -0.14 -0.25 0.06 0.00 0.13 0.00 0.00 42.46 42.26 1kj4 s ILE 15 CO -0.09 -0.05 0.66 0.61 -1.91 0.00 0.00 174.94 174.16 1kj4 n GLY 16 N 2.81 -0.50 3.22 1.50 0.00 -1.26 -1.55 105.19 109.40 1kj4 n GLY 16 Ca -0.14 0.13 -0.19 0.00 0.00 0.00 0.00 46.02 45.82 1kj4 n GLY 16 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kj4 n GLY 17 N -1.41 -0.29 3.10 -0.02 0.00 -1.26 -5.02 105.19 100.29 1kj4 n GLY 17 Ca -0.03 0.09 -0.13 0.00 0.00 0.00 0.00 46.02 45.96 1kj4 n GLY 17 CO 0.00 0.00 0.00 1.20 0.00 0.00 0.00 173.32 174.52 1kj4 s GLN 18 N -5.94 0.27 -0.10 1.61 -0.21 -0.59 -5.14 119.66 109.54 1kj4 s GLN 18 Ca 0.41 0.27 -0.12 0.00 0.02 0.00 0.00 55.36 55.94 1kj4 s GLN 18 Cb -0.18 0.13 -0.05 0.00 1.00 0.00 0.00 33.01 33.91 1kj4 s GLN 18 CO 0.61 -0.03 0.29 -0.51 -2.12 0.00 0.00 175.29 173.52 1kj4 s LEU 19 N 0.04 4.35 0.01 2.90 1.43 -1.26 -2.03 118.68 124.12 1kj4 s LEU 19 Ca -0.01 0.63 -0.15 0.00 -1.03 0.00 0.00 54.13 53.57 1kj4 s LEU 19 Cb -0.02 -2.36 0.02 0.00 0.03 0.00 0.00 46.19 43.87 1kj4 s LEU 19 CO 0.00 0.24 0.33 -0.54 0.23 0.00 0.00 176.35 176.61 1kj4 s LYS 20 N -0.35 0.76 0.03 1.70 1.02 -1.07 -5.00 119.74 116.83 1kj4 s LYS 20 Ca 0.18 -0.32 -0.18 0.00 0.02 0.00 0.00 55.97 55.68 1kj4 s LYS 20 Cb -0.14 0.33 -0.06 0.00 -0.52 0.00 0.00 37.83 37.45 1kj4 s LYS 20 CO 0.07 -0.23 0.51 -1.21 -0.92 0.00 0.00 175.35 173.56 1kj4 s GLU 21 N -1.91 4.11 0.24 1.68 2.02 -1.26 -1.03 118.70 122.55 1kj4 s GLU 21 Ca -0.09 0.60 0.03 0.00 0.02 0.00 0.00 54.97 55.53 1kj4 s GLU 21 Cb -0.03 -3.25 -0.05 0.00 0.10 0.00 0.00 34.13 30.90 1kj4 s GLU 21 CO 0.01 0.62 0.01 0.00 0.02 0.00 0.00 175.26 175.92 1kj4 s ALA 22 N -0.97 1.88 -0.13 5.21 0.00 0.31 -4.46 121.76 123.60 1kj4 s ALA 22 Ca 0.27 -1.81 -0.02 0.00 0.00 0.00 0.00 51.96 50.40 1kj4 s ALA 22 Cb -0.18 0.54 -0.03 0.00 0.00 0.00 0.00 23.12 23.45 1kj4 s ALA 22 CO 0.16 -0.27 -0.05 -1.17 0.00 0.00 0.00 175.76 174.43 1kj4 s LEU 23 N -3.33 3.17 -0.86 0.00 2.96 -0.90 -0.78 118.68 118.94 1kj4 s LEU 23 Ca 0.30 -0.12 -0.25 0.00 -0.22 0.00 0.00 54.13 53.84 1kj4 s LEU 23 Cb 0.06 -1.74 0.05 0.00 0.50 0.00 0.00 46.19 45.06 1kj4 s LEU 23 CO 0.10 0.22 1.32 -0.76 -1.32 0.00 0.00 176.35 175.91 1kj4 s LEU 24 N 0.08 3.49 -0.44 -0.68 1.02 -0.31 -0.90 118.68 120.95 1kj4 s LEU 24 Ca -0.01 -1.00 -0.06 0.00 0.02 0.00 0.00 54.13 53.07 1kj4 s LEU 24 Cb -0.14 -2.55 0.11 0.00 0.02 0.00 0.00 46.19 43.64 1kj4 s LEU 24 CO 0.03 -1.63 0.28 0.21 0.02 0.00 0.00 176.35 175.26 1kj4 s ASN 25 N 4.26 5.50 0.00 2.29 2.47 -0.91 -4.81 114.94 123.74 1kj4 s ASN 25 Ca 0.39 -1.92 0.21 0.00 0.42 0.00 0.00 52.86 51.95 1kj4 s ASN 25 Cb -0.05 -1.93 1.08 0.00 -1.45 0.00 0.00 41.25 38.90 1kj4 s ASN 25 CO 0.03 -0.62 1.68 0.35 -3.72 0.00 0.00 177.10 174.82 1kj4 n THR 26 N 4.78 0.33 1.27 -5.21 -2.24 -1.26 -2.66 114.28 109.27 1kj4 n THR 26 Ca -0.06 0.08 0.13 0.00 -2.27 0.00 0.00 64.05 61.93 1kj4 n THR 26 Cb 0.41 -0.73 0.33 0.00 -2.10 0.00 0.00 70.33 68.24 1kj4 n THR 26 CO 0.00 0.00 0.00 0.61 -0.57 0.00 0.00 175.07 175.11 1kj4 n GLY 27 N 0.50 0.05 3.70 3.38 0.00 -1.26 -4.85 105.19 106.71 1kj4 n GLY 27 Ca 0.10 -0.51 -0.30 0.00 0.00 0.00 0.00 46.02 45.31 1kj4 n GLY 27 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kj4 s ALA 28 N -2.20 3.34 -0.15 4.61 0.00 -1.09 -5.04 121.76 121.24 1kj4 s ALA 28 Ca 0.30 -1.08 -0.12 0.00 0.00 0.00 0.00 51.96 51.06 1kj4 s ALA 28 Cb 0.20 -1.25 -0.24 0.00 0.00 0.00 0.00 23.12 21.83 1kj4 s ALA 28 CO 0.41 0.71 0.31 -0.25 0.00 0.00 0.00 175.76 176.94 1kj4 n ASP 29 N 0.63 2.03 -3.47 0.00 8.00 -1.26 -2.38 116.55 120.10 1kj4 n ASP 29 Ca -0.11 0.29 -0.11 0.00 0.71 0.00 0.00 54.79 55.57 1kj4 n ASP 29 Cb 0.52 -0.91 0.02 0.00 -0.02 0.00 0.00 41.12 40.73 1kj4 n ASP 29 CO 0.00 0.00 0.00 0.47 -0.39 0.00 0.00 177.20 177.28 1kj4 n ASP 30 N -3.83 1.43 -4.23 -2.24 8.00 -1.26 -3.24 116.55 111.18 1kj4 n ASP 30 Ca -0.32 -1.86 -0.34 0.00 0.71 0.00 0.00 54.79 52.98 1kj4 n ASP 30 Cb 0.92 -0.13 -0.15 0.00 -0.02 0.00 0.00 41.12 41.74 1kj4 n ASP 30 CO 0.00 0.00 0.00 -0.89 -0.39 0.00 0.00 177.20 175.92 1kj4 s THR 31 N -1.07 2.85 -0.17 -3.53 2.01 -1.26 -2.82 115.64 111.66 1kj4 s THR 31 Ca 0.24 -0.68 -0.00 0.00 0.31 0.00 0.00 61.69 61.56 1kj4 s THR 31 Cb -0.02 -2.27 -0.00 0.00 0.01 0.00 0.00 72.50 70.22 1kj4 s THR 31 CO 0.15 0.46 -0.14 -0.69 -0.69 0.00 0.00 174.62 173.72 1kj4 s VAL 32 N 1.40 2.77 0.18 3.82 1.01 -0.59 -0.30 120.40 128.69 1kj4 s VAL 32 Ca 0.05 -0.73 0.09 0.00 0.00 0.00 0.00 61.98 61.39 1kj4 s VAL 32 Cb -0.14 -2.19 -0.04 0.00 0.00 0.00 0.00 36.38 34.01 1kj4 s VAL 32 CO -0.07 0.50 -0.08 -0.76 0.00 0.00 0.00 175.10 174.69 1kj4 s LEU 33 N 0.93 3.02 0.74 3.92 1.43 0.01 0.69 118.68 129.41 1kj4 s LEU 33 Ca -0.03 -0.56 -0.14 0.00 -1.03 0.00 0.00 54.13 52.36 1kj4 s LEU 33 Cb -0.15 -1.69 0.04 0.00 0.03 0.00 0.00 46.19 44.42 1kj4 s LEU 33 CO -0.01 0.10 1.18 -1.61 0.23 0.00 0.00 176.35 176.24 1kj4 s GLU 34 N -2.88 2.14 -0.38 1.70 2.02 -1.26 -2.18 118.70 117.86 1kj4 s GLU 34 Ca 0.25 1.67 -0.45 0.00 0.02 0.00 0.00 54.97 56.47 1kj4 s GLU 34 Cb -0.09 -1.84 -0.20 0.00 0.10 0.00 0.00 34.13 32.10 1kj4 s GLU 34 CO 0.16 -1.81 1.50 0.39 0.02 0.00 0.00 175.26 175.52 1kj4 n GLU 35 N -2.82 0.10 -3.85 1.61 -0.58 -1.11 -4.62 120.64 109.36 1kj4 n GLU 35 Ca 0.13 0.04 -0.07 0.00 -0.42 0.00 0.00 57.16 56.83 1kj4 n GLU 35 Cb 0.51 -1.55 -0.02 0.00 -0.57 0.00 0.00 31.44 29.81 1kj4 n GLU 35 CO 0.00 0.00 0.00 0.00 -0.48 0.00 0.00 177.13 176.65 1kj4 s MET 36 N 2.40 1.77 -0.27 3.49 0.23 -1.26 -5.03 119.30 120.64 1kj4 s MET 36 Ca 1.01 -0.98 -0.10 0.00 -1.03 0.00 0.00 55.69 54.59 1kj4 s MET 36 Cb -1.42 0.61 -0.05 0.00 -1.53 0.00 0.00 34.83 32.44 1kj4 s MET 36 CO 0.75 -0.81 0.17 1.21 -2.03 0.00 0.00 175.02 174.31 1kj4 s ASN 37 N -2.92 5.87 0.15 -1.18 3.04 -1.26 -5.03 114.94 113.61 1kj4 s ASN 37 Ca 0.11 -0.04 0.10 0.00 0.04 0.00 0.00 52.86 53.07 1kj4 s ASN 37 Cb -0.06 -2.09 -0.04 0.00 -1.54 0.00 0.00 41.25 37.52 1kj4 s ASN 37 CO 0.07 -0.05 -0.23 -0.76 -3.04 0.00 0.00 177.10 173.09 1kj4 s LEU 38 N 1.73 2.38 0.27 3.21 1.43 -1.26 -4.97 118.68 121.47 1kj4 s LEU 38 Ca 0.07 -0.80 -0.19 0.00 -1.03 0.00 0.00 54.13 52.19 1kj4 s LEU 38 Cb -0.16 -1.05 -0.09 0.00 0.03 0.00 0.00 46.19 44.93 1kj4 s LEU 38 CO 0.10 0.09 0.76 -2.16 0.23 0.00 0.00 176.35 175.36 1kj4 s PRO 39 N -2.37 4.20 0.00 1.29 0.04 -1.26 -4.98 135.00 131.92 1kj4 s PRO 39 Ca 0.15 0.86 0.00 0.00 0.04 0.00 0.00 61.00 62.05 1kj4 s PRO 39 Cb -0.08 -2.70 0.00 0.00 0.04 0.00 0.00 34.50 31.76 1kj4 s PRO 39 CO 0.07 0.29 0.00 0.41 0.04 0.00 0.00 177.00 177.81 1kj4 n GLY 40 N 0.30 -0.31 3.86 0.56 0.00 -1.26 -4.98 105.19 103.36 1kj4 n GLY 40 Ca 0.00 -2.25 -0.37 0.00 0.00 0.00 0.00 46.02 43.40 1kj4 n GLY 40 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1kj4 s LYS 41 N -0.17 3.63 0.08 1.61 0.00 -1.26 -5.10 119.74 118.54 1kj4 s LYS 41 Ca 0.00 0.08 0.05 0.00 0.00 0.00 0.00 55.97 56.10 1kj4 s LYS 41 Cb 0.00 -3.20 -0.03 0.00 0.00 0.00 0.00 37.83 34.60 1kj4 s LYS 41 CO 0.00 0.74 -0.13 1.67 0.00 0.00 0.00 175.35 177.64 1kj4 s TRP 42 N -1.05 1.17 0.08 1.78 1.48 -1.26 -4.52 118.94 116.62 1kj4 s TRP 42 Ca 0.18 -0.53 0.09 0.00 -1.06 0.00 0.00 56.10 54.79 1kj4 s TRP 42 Cb -0.14 -0.65 -0.03 0.00 -1.16 0.00 0.00 33.47 31.49 1kj4 s TRP 42 CO 0.08 0.05 -0.24 0.15 -4.06 0.00 0.00 176.95 172.93 1kj4 s LYS 43 N -2.14 1.41 0.96 3.25 1.02 -0.78 -4.83 119.74 118.62 1kj4 s LYS 43 Ca 0.01 -1.14 -0.11 0.00 0.02 0.00 0.00 55.97 54.75 1kj4 s LYS 43 Cb -0.07 -1.67 0.17 0.00 -0.52 0.00 0.00 37.83 35.73 1kj4 s LYS 43 CO 0.02 0.41 1.10 -2.14 -0.92 0.00 0.00 175.35 173.82 1kj4 s PRO 44 N -1.60 0.69 -0.29 -1.68 0.02 -1.26 -0.95 135.00 129.92 1kj4 s PRO 44 Ca 0.10 1.17 -0.26 0.00 0.02 0.00 0.00 61.00 62.03 1kj4 s PRO 44 Cb -0.10 -1.72 0.18 0.00 0.02 0.00 0.00 34.50 32.89 1kj4 s PRO 44 CO 0.04 -2.73 1.37 0.21 -0.33 0.00 0.00 177.00 175.55 1kj4 s LYS 45 N -4.69 0.13 -0.18 5.54 2.20 -1.03 -4.82 119.74 116.90 1kj4 s LYS 45 Ca 0.66 0.13 -0.07 0.00 -0.36 0.00 0.00 55.97 56.32 1kj4 s LYS 45 Cb -0.22 0.06 -0.04 0.00 -1.51 0.00 0.00 37.83 36.12 1kj4 s LYS 45 CO 0.59 -0.02 0.06 -1.64 -0.36 0.00 0.00 175.35 173.98 1kj4 s MET 46 N -0.12 3.92 0.05 4.03 -1.94 -1.26 -0.54 119.30 123.44 1kj4 s MET 46 Ca 0.07 -0.34 0.07 0.00 -1.71 0.00 0.00 55.69 53.77 1kj4 s MET 46 Cb -0.04 -3.19 -0.03 0.00 2.01 0.00 0.00 34.83 33.58 1kj4 s MET 46 CO -0.13 0.30 -0.19 0.96 -0.01 0.00 0.00 175.02 175.95 1kj4 s ILE 47 N 0.28 1.56 0.09 2.53 -4.36 -1.04 -4.98 121.20 115.28 1kj4 s ILE 47 Ca 0.03 -1.19 -0.01 0.00 -0.26 0.00 0.00 60.65 59.23 1kj4 s ILE 47 Cb -0.12 -1.37 -0.04 0.00 1.25 0.00 0.00 42.46 42.18 1kj4 s ILE 47 CO 0.00 0.14 0.02 -0.83 0.24 0.00 0.00 174.94 174.52 1kj4 s GLY 48 N -1.23 0.75 0.00 6.27 0.00 -1.26 -1.88 107.32 109.97 1kj4 s GLY 48 Ca 0.06 -1.35 0.00 0.00 0.00 0.00 0.00 44.72 43.43 1kj4 s GLY 48 CO 0.02 -1.34 0.00 0.61 0.00 0.00 0.00 173.10 172.39 1kj4 n GLY 49 N -0.00 3.08 3.69 0.20 0.00 -0.58 -5.00 105.19 106.58 1kj4 n GLY 49 Ca -0.09 -0.62 -0.42 0.00 0.00 0.00 0.00 46.02 44.88 1kj4 n GLY 49 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1kj4 s ILE 50 N -2.12 3.22 0.00 -0.61 1.01 -1.26 -2.11 121.20 119.34 1kj4 s ILE 50 Ca 0.00 0.69 0.00 0.00 0.00 0.00 0.00 60.65 61.34 1kj4 s ILE 50 Cb 0.00 -3.44 0.00 0.00 0.01 0.00 0.00 42.46 39.03 1kj4 s ILE 50 CO 0.00 0.01 0.00 0.61 0.00 0.00 0.00 174.94 175.56 1kj4 n GLY 51 N 3.84 2.67 0.00 6.18 0.00 -1.26 -5.02 105.19 111.60 1kj4 n GLY 51 Ca 0.15 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.17 1kj4 n GLY 51 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 1kj4 n GLY 52 N -0.83 0.75 3.52 -0.02 0.00 -0.90 -5.10 105.19 102.62 1kj4 n GLY 52 Ca 0.00 -2.03 -0.28 0.00 0.00 0.00 0.00 46.02 43.71 1kj4 n GLY 52 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1kj4 s PHE 53 N -1.73 2.55 -0.00 1.61 0.40 -1.26 -1.53 117.98 118.02 1kj4 s PHE 53 Ca 0.00 -0.26 0.00 0.00 -0.60 0.00 0.00 56.93 56.08 1kj4 s PHE 53 Cb 0.00 -1.29 0.00 0.00 0.51 0.00 0.00 43.02 42.24 1kj4 s PHE 53 CO 0.00 0.46 -0.01 0.96 0.70 0.00 0.00 175.22 177.33 1kj4 s ILE 54 N -1.47 0.08 -0.11 0.64 -4.36 -0.79 -4.99 121.20 110.20 1kj4 s ILE 54 Ca 0.21 -0.03 -0.27 0.00 -0.26 0.00 0.00 60.65 60.31 1kj4 s ILE 54 Cb -0.09 -0.08 -0.02 0.00 1.25 0.00 0.00 42.46 43.51 1kj4 s ILE 54 CO 0.12 0.03 0.87 -1.59 0.24 0.00 0.00 174.94 174.61 1kj4 s LYS 55 N 0.04 4.39 0.37 0.37 0.00 -1.26 -2.50 119.74 121.16 1kj4 s LYS 55 Ca -0.00 1.14 0.08 0.00 0.00 0.00 0.00 55.97 57.19 1kj4 s LYS 55 Cb -0.01 -3.53 -0.07 0.00 0.00 0.00 0.00 37.83 34.22 1kj4 s LYS 55 CO -0.00 -0.21 -0.05 0.14 0.00 0.00 0.00 175.35 175.23 1kj4 s VAL 56 N 1.70 2.11 -0.17 1.79 -7.23 0.30 -4.44 120.40 114.46 1kj4 s VAL 56 Ca 0.43 -2.12 -0.05 0.00 -1.81 0.00 0.00 61.98 58.43 1kj4 s VAL 56 Cb -0.18 -2.79 -0.03 0.00 0.56 0.00 0.00 36.38 33.94 1kj4 s VAL 56 CO 0.17 -0.12 0.00 -0.13 -0.31 0.00 0.00 175.10 174.71 1kj4 s ARG 57 N -3.66 3.76 -0.24 4.82 0.52 0.13 -2.46 118.95 121.82 1kj4 s ARG 57 Ca 0.34 -0.46 -0.10 0.00 -0.52 0.00 0.00 55.73 54.99 1kj4 s ARG 57 Cb 0.06 -3.05 -0.05 0.00 0.52 0.00 0.00 34.95 32.44 1kj4 s ARG 57 CO 0.17 0.20 0.14 -1.14 0.02 0.00 0.00 175.30 174.69 1kj4 s GLN 58 N 0.50 3.98 -0.04 3.54 0.74 -0.13 -0.02 119.66 128.24 1kj4 s GLN 58 Ca -0.01 -0.32 0.06 0.00 0.05 0.00 0.00 55.36 55.14 1kj4 s GLN 58 Cb -0.14 -3.47 -0.02 0.00 1.10 0.00 0.00 33.01 30.48 1kj4 s GLN 58 CO 0.02 0.03 -0.20 0.71 -0.55 0.00 0.00 175.29 175.30 1kj4 s TYR 59 N 1.11 2.52 0.32 1.67 1.51 -0.77 -1.87 117.35 121.83 1kj4 s TYR 59 Ca 0.07 -0.34 0.07 0.00 -1.01 0.00 0.00 57.07 55.86 1kj4 s TYR 59 Cb -0.14 -1.57 -0.03 0.00 -0.11 0.00 0.00 41.96 40.11 1kj4 s TYR 59 CO 0.05 0.04 0.27 -0.51 -1.11 0.00 0.00 175.55 174.28 1kj4 s ASP 60 N -0.60 5.31 -1.49 2.29 1.11 -1.26 -1.53 116.67 120.50 1kj4 s ASP 60 Ca 0.09 -0.46 -0.15 0.00 0.18 0.00 0.00 52.55 52.21 1kj4 s ASP 60 Cb -0.11 -1.05 0.13 0.00 1.07 0.00 0.00 42.92 42.97 1kj4 s ASP 60 CO 0.00 -0.29 0.62 0.00 1.18 0.00 0.00 175.17 176.69 1kj4 n GLN 61 N -1.32 -2.88 -2.92 8.23 3.00 0.43 -4.92 117.38 116.99 1kj4 n GLN 61 Ca -0.03 0.34 -0.41 0.00 -0.01 0.00 0.00 57.00 56.89 1kj4 n GLN 61 Cb 0.59 -5.04 -0.04 0.00 0.00 0.00 0.00 30.24 25.76 1kj4 n GLN 61 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.06 177.48 1kj4 s ILE 62 N -3.08 4.93 -0.19 5.09 -1.09 -0.65 -4.66 121.20 121.55 1kj4 s ILE 62 Ca 0.61 1.61 -0.29 0.00 -2.23 0.00 0.00 60.65 60.34 1kj4 s ILE 62 Cb -0.33 -4.12 -0.01 0.00 -1.58 0.00 0.00 42.46 36.41 1kj4 s ILE 62 CO 0.75 0.10 1.27 -2.84 -1.23 0.00 0.00 174.94 172.99 1kj4 s PRO 63 N 1.66 4.18 0.33 2.79 0.02 -1.26 -2.19 135.00 140.52 1kj4 s PRO 63 Ca 0.39 1.59 0.10 0.00 0.02 0.00 0.00 61.00 63.10 1kj4 s PRO 63 Cb -0.17 -3.79 -0.06 0.00 0.02 0.00 0.00 34.50 30.50 1kj4 s PRO 63 CO 0.15 -0.78 -0.06 0.08 -0.33 0.00 0.00 177.00 176.06 1kj4 s VAL 64 N 3.66 2.45 -0.44 3.83 1.01 0.11 -4.57 120.40 126.45 1kj4 s VAL 64 Ca 0.55 -2.13 0.04 0.00 0.00 0.00 0.00 61.98 60.44 1kj4 s VAL 64 Cb -0.21 -2.67 0.17 0.00 0.00 0.00 0.00 36.38 33.67 1kj4 s VAL 64 CO 0.16 -0.23 0.36 1.21 0.00 0.00 0.00 175.10 176.60 1kj4 n GLU 65 N -0.84 0.35 -1.75 2.72 2.13 -0.82 -1.82 120.64 120.61 1kj4 n GLU 65 Ca -0.05 -3.29 -0.42 0.00 0.66 0.00 0.00 57.16 54.06 1kj4 n GLU 65 Cb 0.63 -1.71 -0.03 0.00 0.27 0.00 0.00 31.44 30.59 1kj4 n GLU 65 CO 0.00 0.00 0.00 0.42 -0.41 0.00 0.00 177.13 177.14 1kj4 s ILE 66 N -0.12 2.55 -0.04 6.31 1.01 -0.78 -2.80 121.20 127.34 1kj4 s ILE 66 Ca 0.32 0.12 -0.00 0.00 0.00 0.00 0.00 60.65 61.09 1kj4 s ILE 66 Cb 0.04 -3.08 0.00 0.00 0.01 0.00 0.00 42.46 39.43 1kj4 s ILE 66 CO -0.19 0.00 0.01 0.00 0.00 0.00 0.00 174.94 174.76 1kj4 n GLY 68 N -0.49 1.66 3.43 0.00 0.00 -1.24 -5.01 105.19 103.55 1kj4 n GLY 68 Ca 0.00 0.00 -0.27 0.00 0.00 0.00 0.00 46.02 45.76 1kj4 n GLY 68 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 1kj4 s HIS 69 N -1.96 2.30 0.69 1.61 3.76 0.16 -5.10 115.29 116.74 1kj4 s HIS 69 Ca 0.00 -0.35 -0.11 0.00 -0.15 0.00 0.00 55.06 54.45 1kj4 s HIS 69 Cb 0.00 -1.12 0.00 0.00 1.11 0.00 0.00 32.58 32.57 1kj4 s HIS 69 CO 0.00 0.53 1.06 -1.59 -0.85 0.00 0.00 174.74 173.88 1kj4 s LYS 70 N -2.78 3.01 0.00 1.40 0.00 -1.26 -1.87 119.74 118.24 1kj4 s LYS 70 Ca 0.22 0.90 0.00 0.00 0.00 0.00 0.00 55.97 57.09 1kj4 s LYS 70 Cb -0.08 -2.00 0.00 0.00 0.00 0.00 0.00 37.83 35.75 1kj4 s LYS 70 CO 0.10 -1.03 0.00 0.00 0.00 0.00 0.00 175.35 174.42 1kj4 n ALA 71 N -3.08 0.00 -2.57 0.59 0.00 -0.75 -4.71 120.51 109.98 1kj4 n ALA 71 Ca 0.07 0.00 -0.33 0.00 0.00 0.00 0.00 53.44 53.18 1kj4 n ALA 71 Cb 0.54 0.00 -0.11 0.00 0.00 0.00 0.00 19.45 19.88 1kj4 n ALA 71 CO 0.00 0.00 0.00 0.96 0.00 0.00 0.00 177.50 178.46 1kj4 s ILE 72 N 0.00 3.63 0.00 0.00 -4.36 -1.26 0.05 121.20 119.26 1kj4 s ILE 72 Ca 0.00 -0.56 0.00 0.00 -0.26 0.00 0.00 60.65 59.83 1kj4 s ILE 72 Cb 0.00 -2.49 0.00 0.00 1.25 0.00 0.00 42.46 41.22 1kj4 s ILE 72 CO 0.00 0.56 0.00 0.61 0.24 0.00 0.00 174.94 176.35 1kj4 n GLY 73 N 2.11 2.30 3.15 6.27 0.00 -0.93 -4.85 105.19 113.24 1kj4 n GLY 73 Ca -0.17 0.10 -0.33 0.00 0.00 0.00 0.00 46.02 45.62 1kj4 n GLY 73 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1kj4 s THR 74 N 1.15 2.15 -0.21 2.61 2.01 -1.26 0.16 115.64 122.25 1kj4 s THR 74 Ca 0.00 -0.92 -0.02 0.00 0.31 0.00 0.00 61.69 61.05 1kj4 s THR 74 Cb 0.00 -1.89 0.00 0.00 0.01 0.00 0.00 72.50 70.62 1kj4 s THR 74 CO 0.00 0.54 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.68 1kj4 s VAL 75 N 1.14 2.97 -0.10 3.82 1.01 -0.58 -4.18 120.40 124.47 1kj4 s VAL 75 Ca 0.01 -0.63 -0.14 0.00 0.00 0.00 0.00 61.98 61.22 1kj4 s VAL 75 Cb -0.14 -2.32 -0.05 0.00 0.00 0.00 0.00 36.38 33.87 1kj4 s VAL 75 CO -0.09 0.46 0.34 -0.76 0.00 0.00 0.00 175.10 175.05 1kj4 s LEU 76 N 1.40 4.33 -0.17 3.92 1.02 0.59 -1.85 118.68 127.93 1kj4 s LEU 76 Ca 0.05 0.68 0.01 0.00 0.02 0.00 0.00 54.13 54.89 1kj4 s LEU 76 Cb -0.14 -2.45 0.01 0.00 0.02 0.00 0.00 46.19 43.64 1kj4 s LEU 76 CO -0.06 0.18 -0.20 -0.69 0.02 0.00 0.00 176.35 175.60 1kj4 s VAL 77 N -0.10 2.16 0.01 -1.59 1.01 0.98 -0.81 120.40 122.05 1kj4 s VAL 77 Ca 0.20 -0.92 -0.00 0.00 0.00 0.00 0.00 61.98 61.25 1kj4 s VAL 77 Cb -0.14 -1.90 0.00 0.00 0.00 0.00 0.00 36.38 34.34 1kj4 s VAL 77 CO 0.07 0.54 0.02 0.61 0.00 0.00 0.00 175.10 176.34 1kj4 n GLY 78 N 4.41 1.54 2.60 4.51 0.00 -0.93 -0.70 105.19 116.63 1kj4 n GLY 78 Ca -0.20 -0.96 -0.23 0.00 0.00 0.00 0.00 46.02 44.62 1kj4 n GLY 78 CO 0.00 0.00 0.00 -1.55 0.00 0.00 0.00 173.32 171.77 1kj4 n PRO 79 N -0.01 2.19 -3.42 1.61 -0.04 -1.26 -2.75 135.00 131.31 1kj4 n PRO 79 Ca -0.00 -1.51 -0.38 0.00 -0.04 0.00 0.00 63.50 61.57 1kj4 n PRO 79 Cb 0.01 -2.48 -0.06 0.00 -0.04 0.00 0.00 33.50 30.93 1kj4 n PRO 79 CO 0.00 0.00 0.00 -0.08 -0.04 0.00 0.00 175.50 175.38 1kj4 s THR 80 N 3.35 4.93 0.25 0.52 -1.32 -1.26 -4.97 115.64 117.13 1kj4 s THR 80 Ca 0.42 0.92 0.37 0.00 -1.21 0.00 0.00 61.69 62.18 1kj4 s THR 80 Cb 0.11 -3.76 0.41 0.00 -1.51 0.00 0.00 72.50 67.74 1kj4 s THR 80 CO -0.03 0.51 2.09 1.55 -2.21 0.00 0.00 174.62 176.52 1kj4 h PRO 81 N 4.43 0.00 -3.11 7.08 0.13 -1.98 -3.44 132.00 135.12 1kj4 h PRO 81 Ca -0.50 0.00 -0.08 0.00 -0.87 0.00 0.00 66.00 64.55 1kj4 h PRO 81 Cb 1.21 0.00 -0.16 0.00 0.13 0.00 0.00 31.00 32.18 1kj4 h PRO 81 CO 0.63 0.00 -0.14 0.14 -0.23 0.00 0.00 178.00 178.40 1kj4 s VAL 82 N -3.79 0.06 0.30 1.56 -7.23 -1.26 -5.08 120.40 104.96 1kj4 s VAL 82 Ca -0.00 -0.51 -0.28 0.00 -1.81 0.00 0.00 61.98 59.37 1kj4 s VAL 82 Cb 0.10 -0.96 -0.09 0.00 0.56 0.00 0.00 36.38 35.99 1kj4 s VAL 82 CO 0.50 -0.28 1.10 0.20 -0.31 0.00 0.00 175.10 176.31 1kj4 s ASN 83 N -2.05 7.15 -0.03 4.85 0.01 -1.26 -4.66 114.94 118.95 1kj4 s ASN 83 Ca -0.05 2.25 0.01 0.00 -0.71 0.00 0.00 52.86 54.36 1kj4 s ASN 83 Cb -0.01 -2.62 0.02 0.00 0.41 0.00 0.00 41.25 39.05 1kj4 s ASN 83 CO -0.03 -0.22 -0.02 -0.63 -1.51 0.00 0.00 177.10 174.69 1kj4 s ILE 84 N -1.24 0.32 -0.32 0.60 1.01 0.22 -2.12 121.20 119.67 1kj4 s ILE 84 Ca 0.47 -0.02 -0.10 0.00 0.00 0.00 0.00 60.65 61.00 1kj4 s ILE 84 Cb -0.31 -0.38 -0.01 0.00 0.01 0.00 0.00 42.46 41.78 1kj4 s ILE 84 CO 0.39 0.17 0.17 -0.63 0.00 0.00 0.00 174.94 175.04 1kj4 s ILE 85 N 0.86 4.67 0.30 2.92 1.01 -0.08 -1.55 121.20 129.34 1kj4 s ILE 85 Ca -0.10 -0.44 -0.04 0.00 0.00 0.00 0.00 60.65 60.08 1kj4 s ILE 85 Cb -0.13 -3.40 0.07 0.00 0.01 0.00 0.00 42.46 39.01 1kj4 s ILE 85 CO -0.01 0.03 0.41 0.61 0.00 0.00 0.00 174.94 175.99 1kj4 n GLY 86 N 5.00 -0.60 0.07 6.18 0.00 -1.13 -2.14 105.19 112.56 1kj4 n GLY 86 Ca -0.14 -1.78 0.10 0.00 0.00 0.00 0.00 46.02 44.20 1kj4 n GLY 86 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kj4 n ARG 87 N -1.85 0.10 0.06 1.61 1.74 -1.00 -1.62 116.66 115.71 1kj4 n ARG 87 Ca 0.06 0.33 -0.12 0.00 -0.77 0.00 0.00 57.85 57.35 1kj4 n ARG 87 Cb 0.20 -1.69 -0.02 0.00 -1.02 0.00 0.00 32.46 29.93 1kj4 n ARG 87 CO 0.00 0.00 0.00 -2.95 -1.52 0.00 0.00 177.63 173.16 1kj4 h ASN 88 N 0.00 0.48 0.22 0.55 -1.07 -1.84 -3.10 115.58 110.82 1kj4 h ASN 88 Ca 0.00 -0.36 -0.24 0.00 0.07 0.00 0.00 56.30 55.77 1kj4 h ASN 88 Cb 0.32 -0.15 -0.04 0.00 -2.07 0.00 0.00 38.32 36.38 1kj4 h ASN 88 CO 0.00 1.14 -2.00 0.18 0.07 0.00 0.00 177.43 176.82 1kj4 n LEU 89 N -3.77 0.30 -0.30 6.14 4.32 -1.12 -4.02 117.00 118.56 1kj4 n LEU 89 Ca -0.06 0.13 -0.00 0.00 -0.02 0.00 0.00 56.01 56.07 1kj4 n LEU 89 Cb 0.79 0.26 0.19 0.00 -1.62 0.00 0.00 43.42 43.04 1kj4 n LEU 89 CO 0.50 0.30 1.27 -0.07 -1.22 0.00 0.00 177.39 178.17 1kj4 h LEU 90 N 0.00 1.00 -0.30 2.23 3.38 -1.38 -2.25 115.31 117.99 1kj4 h LEU 90 Ca -0.32 -0.02 -0.12 0.00 0.09 0.00 0.00 57.88 57.51 1kj4 h LEU 90 Cb 1.81 -0.25 -0.00 0.00 0.09 0.00 0.00 40.66 42.31 1kj4 h LEU 90 CO 0.03 0.71 -0.30 0.71 0.09 0.00 0.00 178.44 179.69 1kj4 h THR 91 N 1.17 1.30 -0.55 0.22 1.35 -1.72 -0.50 112.91 114.18 1kj4 h THR 91 Ca 0.33 -1.47 0.15 0.00 -0.55 0.00 0.00 66.41 64.87 1kj4 h THR 91 Cb -0.10 1.56 -0.02 0.00 -1.73 0.00 0.00 68.15 67.86 1kj4 h THR 91 CO -0.08 0.47 0.39 1.56 -0.25 0.00 0.00 175.52 177.61 1kj4 h GLN 92 N 0.48 0.05 -0.82 4.72 4.20 -1.55 0.86 115.11 123.04 1kj4 h GLN 92 Ca 0.05 -0.00 -0.30 0.00 0.06 0.00 0.00 58.65 58.45 1kj4 h GLN 92 Cb 0.87 -0.01 -0.18 0.00 0.30 0.00 0.00 27.48 28.46 1kj4 h GLN 92 CO 0.07 0.03 0.38 0.44 -0.67 0.00 0.00 178.83 179.08 1kj4 n ILE 93 N -4.39 3.03 -3.94 2.54 -5.35 -1.04 -4.93 119.36 105.28 1kj4 n ILE 93 Ca 0.10 -1.71 -0.26 0.00 -0.27 0.00 0.00 62.75 60.61 1kj4 n ILE 93 Cb 0.59 -0.39 -0.02 0.00 -1.74 0.00 0.00 39.64 38.08 1kj4 n ILE 93 CO 0.00 0.00 0.00 0.61 -1.76 0.00 0.00 176.55 175.40 1kj4 n GLY 94 N -0.40 -0.26 3.87 3.28 0.00 0.30 -4.98 105.19 107.00 1kj4 n GLY 94 Ca 0.46 0.16 -0.32 0.00 0.00 0.00 0.00 46.02 46.32 1kj4 n GLY 94 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1kj4 s THR 96 N -1.82 0.04 -0.17 0.00 -4.23 -1.26 -4.71 115.64 103.49 1kj4 s THR 96 Ca 0.48 -1.14 -0.04 0.00 -1.18 0.00 0.00 61.69 59.81 1kj4 s THR 96 Cb -0.11 -1.78 -0.03 0.00 1.34 0.00 0.00 72.50 71.92 1kj4 s THR 96 CO 0.20 -0.18 -0.02 -0.76 -0.54 0.00 0.00 174.62 173.32 1kj4 s LEU 97 N -2.93 3.29 -0.11 4.79 1.43 -1.26 -5.10 118.68 118.78 1kj4 s LEU 97 Ca 0.14 -0.13 -0.02 0.00 -1.03 0.00 0.00 54.13 53.09 1kj4 s LEU 97 Cb 0.01 -1.80 0.04 0.00 0.03 0.00 0.00 46.19 44.47 1kj4 s LEU 97 CO 0.00 0.15 0.02 0.20 0.23 0.00 0.00 176.35 176.95 1kj4 s ASN 98 N 0.48 2.00 0.00 2.29 -0.87 -1.26 -5.31 114.94 112.28 1kj4 s ASN 98 Ca -0.03 -0.33 0.00 0.00 -1.57 0.00 0.00 52.86 50.93 1kj4 s ASN 98 Cb -0.14 -0.45 0.00 0.00 -0.02 0.00 0.00 41.25 40.64 1kj4 s ASN 98 CO 0.03 -0.24 0.14 2.22 -2.57 0.00 0.00 177.10 176.67