#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 0.23 -0.16 0.54 -1.52 -1.26 -5.10 119.66 112.38 1kj4 s GLN 2 Ca 0.00 -0.26 -0.09 0.00 -1.95 0.00 0.00 55.36 53.06 1kj4 s GLN 2 Cb 0.00 -1.05 -0.05 0.00 -0.22 0.00 0.00 33.01 31.70 1kj4 s GLN 2 CO 0.00 -0.95 0.13 0.96 -0.25 0.00 0.00 175.29 175.19 1kj4 s ILE 3 N 2.22 5.45 0.53 1.08 -4.36 -1.26 -5.10 121.20 119.76 1kj4 s ILE 3 Ca 0.08 0.20 -0.06 0.00 -0.26 0.00 0.00 60.65 60.61 1kj4 s ILE 3 Cb -0.15 -3.43 -0.02 0.00 1.25 0.00 0.00 42.46 40.10 1kj4 s ILE 3 CO -0.30 0.52 0.85 0.42 0.24 0.00 0.00 174.94 176.67 1kj4 s THR 4 N -0.27 4.51 -0.30 8.37 -4.23 -1.26 -5.00 115.64 117.45 1kj4 s THR 4 Ca 0.11 0.21 0.11 0.00 -1.18 0.00 0.00 61.69 60.94 1kj4 s THR 4 Cb -0.11 -3.74 0.70 0.00 1.34 0.00 0.00 72.50 70.68 1kj4 s THR 4 CO 0.01 -0.76 1.72 0.18 -0.54 0.00 0.00 174.62 175.23 1kj4 n LEU 5 N -2.41 5.60 0.05 4.79 4.77 -1.26 -4.36 117.00 124.19 1kj4 n LEU 5 Ca 0.02 -3.25 0.10 0.00 -0.03 0.00 0.00 56.01 52.85 1kj4 n LEU 5 Cb 0.56 -0.71 0.41 0.00 -2.33 0.00 0.00 43.42 41.35 1kj4 n LEU 5 CO 0.54 0.83 0.81 0.79 -1.33 0.00 0.00 177.39 179.03 1kj4 n TRP 6 N -0.29 0.35 -3.70 -1.77 7.02 -1.26 -4.71 117.44 113.08 1kj4 n TRP 6 Ca 0.37 0.13 -0.14 0.00 -1.02 0.00 0.00 57.50 56.84 1kj4 n TRP 6 Cb 1.29 -0.71 -0.08 0.00 -2.42 0.00 0.00 31.31 29.38 1kj4 n TRP 6 CO 0.00 0.00 0.00 0.15 -2.02 0.00 0.00 177.69 175.82 1kj4 s LYS 7 N -3.12 0.71 -0.43 -0.99 3.01 -1.26 -5.11 119.74 112.55 1kj4 s LYS 7 Ca 0.07 0.12 -0.46 0.00 -1.01 0.00 0.00 55.97 54.69 1kj4 s LYS 7 Cb 0.11 0.33 -0.20 0.00 -1.01 0.00 0.00 37.83 37.06 1kj4 s LYS 7 CO 0.36 -0.18 1.55 0.54 0.51 0.00 0.00 175.35 178.13 1kj4 n ARG 8 N 1.61 0.06 -1.14 1.68 1.74 -1.26 -4.71 116.66 114.64 1kj4 n ARG 8 Ca -0.19 0.02 -0.39 0.00 -0.77 0.00 0.00 57.85 56.53 1kj4 n ARG 8 Cb 0.56 -1.53 -0.04 0.00 -1.02 0.00 0.00 32.46 30.43 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 3.81 1.81 -3.05 5.56 -0.04 -1.26 -4.89 135.00 136.94 1kj4 n PRO 9 Ca 0.30 -1.86 -0.41 0.00 -0.04 0.00 0.00 63.50 61.48 1kj4 n PRO 9 Cb -0.03 -2.86 -0.06 0.00 -0.04 0.00 0.00 33.50 30.50 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 1.05 4.10 0.00 1.53 1.43 -1.26 -2.32 118.68 123.21 1kj4 s LEU 10 Ca 0.53 0.64 0.00 0.00 -1.03 0.00 0.00 54.13 54.27 1kj4 s LEU 10 Cb 0.14 -2.93 0.00 0.00 0.03 0.00 0.00 46.19 43.43 1kj4 s LEU 10 CO 0.06 -0.48 0.02 1.33 0.23 0.00 0.00 176.35 177.51 1kj4 n VAL 11 N 5.36 0.00 -4.11 -1.59 0.24 -0.80 -4.95 118.33 112.48 1kj4 n VAL 11 Ca 0.01 -2.40 -0.29 0.00 -2.04 0.00 0.00 64.34 59.63 1kj4 n VAL 11 Cb 0.49 0.46 -0.07 0.00 -1.47 0.00 0.00 33.84 33.24 1kj4 n VAL 11 CO 0.00 0.00 0.00 -0.89 -2.14 0.00 0.00 176.83 173.80 1kj4 s THR 12 N -2.84 4.20 -0.01 3.34 2.01 -1.26 -2.05 115.64 119.04 1kj4 s THR 12 Ca 0.01 -1.03 -0.03 0.00 0.31 0.00 0.00 61.69 60.95 1kj4 s THR 12 Cb -0.00 -3.06 -0.00 0.00 0.01 0.00 0.00 72.50 69.44 1kj4 s THR 12 CO 0.01 0.02 0.06 0.27 -0.69 0.00 0.00 174.62 174.30 1kj4 s ILE 13 N -1.51 0.05 -0.69 1.82 -4.36 -1.11 -3.45 121.20 111.95 1kj4 s ILE 13 Ca 0.28 -0.44 -0.05 0.00 -0.26 0.00 0.00 60.65 60.18 1kj4 s ILE 13 Cb -0.11 -0.24 0.18 0.00 1.25 0.00 0.00 42.46 43.54 1kj4 s ILE 13 CO 0.20 -0.24 0.54 -0.60 0.24 0.00 0.00 174.94 175.08 1kj4 s ARG 14 N -0.77 2.85 -0.34 0.37 3.52 -1.15 -2.34 118.95 121.10 1kj4 s ARG 14 Ca -0.08 -2.60 -0.26 0.00 -0.13 0.00 0.00 55.73 52.65 1kj4 s ARG 14 Cb -0.05 -3.89 0.01 0.00 -1.56 0.00 0.00 34.95 29.46 1kj4 s ARG 14 CO 0.00 -1.21 0.94 -1.50 -0.81 0.00 0.00 175.30 172.73 1kj4 s ILE 15 N -0.16 4.61 -1.23 4.11 1.10 -0.19 -3.30 121.20 126.15 1kj4 s ILE 15 Ca 0.18 1.37 -0.05 0.00 -0.51 0.00 0.00 60.65 61.65 1kj4 s ILE 15 Cb -0.17 -4.31 -0.01 0.00 0.15 0.00 0.00 42.46 38.11 1kj4 s ILE 15 CO -0.05 -0.44 0.76 0.61 -2.11 0.00 0.00 174.94 173.71 1kj4 n GLY 16 N 4.16 -0.54 2.43 1.50 0.00 -1.16 -1.99 105.19 109.58 1kj4 n GLY 16 Ca 0.08 0.25 -0.14 0.00 0.00 0.00 0.00 46.02 46.20 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 -1.52 -0.50 3.08 -0.02 0.00 -1.25 -4.96 105.19 100.01 1kj4 n GLY 17 Ca -0.23 0.00 -0.20 0.00 0.00 0.00 0.00 46.02 45.59 1kj4 n GLY 17 CO 0.00 0.00 0.00 1.62 0.00 0.00 0.00 173.32 174.94 1kj4 s GLN 18 N -5.03 0.92 -0.19 1.61 0.74 -0.84 -5.09 119.66 111.77 1kj4 s GLN 18 Ca 0.00 -0.48 -0.08 0.00 0.05 0.00 0.00 55.36 54.85 1kj4 s GLN 18 Cb -0.00 -0.89 -0.04 0.00 1.10 0.00 0.00 33.01 33.18 1kj4 s GLN 18 CO 0.00 0.24 0.10 -0.51 -0.55 0.00 0.00 175.29 174.57 1kj4 s LEU 19 N -0.45 4.03 -0.15 3.68 1.43 -1.26 -1.02 118.68 124.94 1kj4 s LEU 19 Ca 0.04 0.17 -0.12 0.00 -1.03 0.00 0.00 54.13 53.19 1kj4 s LEU 19 Cb -0.05 -2.03 0.04 0.00 0.03 0.00 0.00 46.19 44.19 1kj4 s LEU 19 CO -0.00 0.19 0.39 -0.75 0.23 0.00 0.00 176.35 176.42 1kj4 s LYS 20 N 0.26 0.43 0.22 1.70 2.47 -0.99 -5.03 119.74 118.80 1kj4 s LYS 20 Ca 0.06 0.62 -0.30 0.00 -1.56 0.00 0.00 55.97 54.79 1kj4 s LYS 20 Cb -0.12 0.13 -0.08 0.00 -1.46 0.00 0.00 37.83 36.30 1kj4 s LYS 20 CO -0.01 -0.09 0.96 -2.00 0.16 0.00 0.00 175.35 174.37 1kj4 s GLU 21 N 0.62 4.81 0.10 4.03 2.12 -1.26 -2.74 118.70 126.38 1kj4 s GLU 21 Ca -0.03 1.51 -0.04 0.00 0.36 0.00 0.00 54.97 56.76 1kj4 s GLU 21 Cb -0.05 -3.29 -0.02 0.00 0.26 0.00 0.00 34.13 31.03 1kj4 s GLU 21 CO -0.04 0.44 0.10 0.00 -0.54 0.00 0.00 175.26 175.22 1kj4 s ALA 22 N -0.95 0.31 -0.14 6.30 0.00 -0.87 -4.68 121.76 121.73 1kj4 s ALA 22 Ca 0.42 -1.05 -0.11 0.00 0.00 0.00 0.00 51.96 51.22 1kj4 s ALA 22 Cb -0.26 0.56 -0.05 0.00 0.00 0.00 0.00 23.12 23.37 1kj4 s ALA 22 CO 0.32 -0.48 0.24 -1.17 0.00 0.00 0.00 175.76 174.67 1kj4 s LEU 23 N -2.94 4.31 -0.57 0.00 2.96 -0.31 -1.90 118.68 120.23 1kj4 s LEU 23 Ca 0.12 0.50 -0.27 0.00 -0.22 0.00 0.00 54.13 54.26 1kj4 s LEU 23 Cb 0.06 -2.27 0.03 0.00 0.50 0.00 0.00 46.19 44.52 1kj4 s LEU 23 CO -0.06 0.23 1.12 -0.76 -1.32 0.00 0.00 176.35 175.55 1kj4 s LEU 24 N -0.15 3.65 -0.38 -0.68 1.43 -0.98 -0.10 118.68 121.48 1kj4 s LEU 24 Ca 0.15 -0.03 -0.02 0.00 -1.03 0.00 0.00 54.13 53.21 1kj4 s LEU 24 Cb -0.13 -3.07 0.10 0.00 0.03 0.00 0.00 46.19 43.12 1kj4 s LEU 24 CO 0.04 -1.40 0.15 0.21 0.23 0.00 0.00 176.35 175.57 1kj4 s ASN 25 N 2.91 5.13 0.00 2.29 3.04 -0.31 -4.83 114.94 123.18 1kj4 s ASN 25 Ca 0.39 -1.90 0.20 0.00 0.04 0.00 0.00 52.86 51.60 1kj4 s ASN 25 Cb -0.09 -1.78 1.02 0.00 -1.54 0.00 0.00 41.25 38.86 1kj4 s ASN 25 CO 0.24 -0.47 1.63 0.35 -3.04 0.00 0.00 177.10 175.80 1kj4 n THR 26 N 4.56 0.36 -0.01 -5.21 -2.24 -1.26 -2.03 114.28 108.46 1kj4 n THR 26 Ca -0.04 0.09 0.12 0.00 -2.27 0.00 0.00 64.05 61.95 1kj4 n THR 26 Cb 0.42 -0.76 0.28 0.00 -2.10 0.00 0.00 70.33 68.17 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 0.41 2.05 3.31 3.38 0.00 -1.26 -4.88 105.19 108.19 1kj4 n GLY 27 Ca 0.10 -0.75 -0.31 0.00 0.00 0.00 0.00 46.02 45.06 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 -1.23 2.16 0.06 4.61 0.00 -0.86 -5.02 121.76 121.48 1kj4 s ALA 28 Ca 0.44 -1.12 -0.10 0.00 0.00 0.00 0.00 51.96 51.17 1kj4 s ALA 28 Cb 0.24 -0.55 -0.28 0.00 0.00 0.00 0.00 23.12 22.53 1kj4 s ALA 28 CO 0.32 0.53 1.12 -0.44 0.00 0.00 0.00 175.76 177.28 1kj4 h ASP 29 N 5.48 0.69 -1.67 0.00 3.32 -1.90 -0.79 116.42 121.55 1kj4 h ASP 29 Ca -0.43 -0.68 -0.62 0.00 0.02 0.00 0.00 57.03 55.32 1kj4 h ASP 29 Cb 1.12 -0.22 -0.13 0.00 0.22 0.00 0.00 39.33 40.32 1kj4 h ASP 29 CO 0.47 1.51 -0.53 -1.81 -1.72 0.00 0.00 179.24 177.16 1kj4 s ASP 30 N -7.34 3.51 -0.32 6.45 1.01 -1.26 -1.96 116.67 116.75 1kj4 s ASP 30 Ca -0.07 -1.61 -0.14 0.00 0.71 0.00 0.00 52.55 51.43 1kj4 s ASP 30 Cb 0.06 0.38 -0.02 0.00 1.01 0.00 0.00 42.92 44.35 1kj4 s ASP 30 CO 0.91 -0.82 0.32 -0.89 0.21 0.00 0.00 175.17 174.90 1kj4 s THR 31 N -3.01 5.20 -0.09 -1.27 2.01 -1.26 -2.43 115.64 114.80 1kj4 s THR 31 Ca 0.17 0.13 0.04 0.00 0.31 0.00 0.00 61.69 62.34 1kj4 s THR 31 Cb 0.03 -3.74 -0.01 0.00 0.01 0.00 0.00 72.50 68.79 1kj4 s THR 31 CO 0.09 0.01 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.12 1kj4 s VAL 32 N 1.95 2.23 0.11 3.82 1.01 0.16 -0.41 120.40 129.27 1kj4 s VAL 32 Ca 0.11 -0.97 0.10 0.00 0.00 0.00 0.00 61.98 61.22 1kj4 s VAL 32 Cb -0.16 -1.85 -0.04 0.00 0.00 0.00 0.00 36.38 34.32 1kj4 s VAL 32 CO 0.11 0.56 -0.26 -0.76 0.00 0.00 0.00 175.10 174.74 1kj4 s LEU 33 N 0.17 2.29 0.61 3.92 1.43 0.35 0.71 118.68 128.18 1kj4 s LEU 33 Ca -0.13 -0.70 -0.16 0.00 -1.03 0.00 0.00 54.13 52.11 1kj4 s LEU 33 Cb -0.16 -1.25 -0.02 0.00 0.03 0.00 0.00 46.19 44.78 1kj4 s LEU 33 CO 0.07 0.20 1.09 -1.61 0.23 0.00 0.00 176.35 176.33 1kj4 s GLU 34 N -1.84 3.08 0.00 1.70 2.02 -1.26 -1.01 118.70 121.40 1kj4 s GLU 34 Ca 0.14 1.36 0.00 0.00 0.02 0.00 0.00 54.97 56.48 1kj4 s GLU 34 Cb -0.10 -1.99 0.00 0.00 0.10 0.00 0.00 34.13 32.14 1kj4 s GLU 34 CO 0.05 -1.02 0.00 -0.85 0.02 0.00 0.00 175.26 173.46 1kj4 n GLU 35 N -2.08 0.00 -4.25 1.61 0.28 -1.26 -4.78 120.64 110.16 1kj4 n GLU 35 Ca 0.10 0.00 -0.14 0.00 -0.16 0.00 0.00 57.16 56.96 1kj4 n GLU 35 Cb 0.52 0.00 -0.10 0.00 1.43 0.00 0.00 31.44 33.29 1kj4 n GLU 35 CO 0.00 0.00 0.00 1.41 -0.16 0.00 0.00 177.13 178.38 1kj4 s MET 36 N 0.00 1.14 -0.52 3.44 1.75 -1.26 -5.08 119.30 118.77 1kj4 s MET 36 Ca 0.00 -1.56 -0.00 0.00 -1.25 0.00 0.00 55.69 52.88 1kj4 s MET 36 Cb 0.00 -0.29 0.14 0.00 2.84 0.00 0.00 34.83 37.52 1kj4 s MET 36 CO 0.00 -0.14 0.30 -0.80 -0.65 0.00 0.00 175.02 173.73 1kj4 s ASN 37 N -3.19 4.94 0.02 1.11 0.02 -1.26 -5.06 114.94 111.52 1kj4 s ASN 37 Ca 0.25 -2.66 0.02 0.00 -1.02 0.00 0.00 52.86 49.44 1kj4 s ASN 37 Cb 0.06 -1.77 -0.04 0.00 0.02 0.00 0.00 41.25 39.53 1kj4 s ASN 37 CO 0.05 -0.37 0.04 -0.76 0.02 0.00 0.00 177.10 176.08 1kj4 s LEU 38 N 0.21 3.69 0.00 0.60 1.43 -1.26 -5.12 118.68 118.23 1kj4 s LEU 38 Ca 0.15 0.02 -0.10 0.00 -1.03 0.00 0.00 54.13 53.16 1kj4 s LEU 38 Cb -0.22 -2.21 0.18 0.00 0.03 0.00 0.00 46.19 43.96 1kj4 s LEU 38 CO -0.03 0.24 1.09 -0.81 0.23 0.00 0.00 176.35 177.08 1kj4 n PRO 39 N 1.04 -0.81 0.00 1.29 -0.04 -1.26 -4.99 135.00 130.24 1kj4 n PRO 39 Ca -0.12 -2.02 0.00 0.00 -0.04 0.00 0.00 63.50 61.31 1kj4 n PRO 39 Cb 0.52 -1.02 0.00 0.00 -0.04 0.00 0.00 33.50 32.96 1kj4 n PRO 39 CO 0.00 0.00 0.00 0.41 -0.04 0.00 0.00 175.50 175.87 1kj4 n GLY 40 N -2.47 -0.94 3.93 0.55 0.00 -1.26 -4.96 105.19 100.04 1kj4 n GLY 40 Ca 0.15 -1.66 -0.25 0.00 0.00 0.00 0.00 46.02 44.25 1kj4 n GLY 40 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 1kj4 s LYS 41 N -1.47 2.74 0.03 1.61 3.01 -1.26 -5.11 119.74 119.29 1kj4 s LYS 41 Ca 0.00 -0.21 -0.10 0.00 -1.01 0.00 0.00 55.97 54.65 1kj4 s LYS 41 Cb 0.00 -2.31 0.01 0.00 -1.01 0.00 0.00 37.83 34.52 1kj4 s LYS 41 CO 0.00 -0.76 0.21 1.67 0.51 0.00 0.00 175.35 176.97 1kj4 s TRP 42 N -2.97 0.02 -0.13 3.18 1.48 -1.26 -4.74 118.94 114.53 1kj4 s TRP 42 Ca 0.55 -0.19 -0.02 0.00 -1.06 0.00 0.00 56.10 55.37 1kj4 s TRP 42 Cb -0.10 -0.01 -0.03 0.00 -1.16 0.00 0.00 33.47 32.17 1kj4 s TRP 42 CO 0.43 -0.41 -0.04 -1.59 -4.06 0.00 0.00 176.95 171.28 1kj4 s LYS 43 N -2.31 3.39 0.42 3.25 0.00 -0.84 -4.87 119.74 118.77 1kj4 s LYS 43 Ca -0.07 -0.51 -0.23 0.00 0.00 0.00 0.00 55.97 55.15 1kj4 s LYS 43 Cb -0.02 -2.83 -0.09 0.00 0.00 0.00 0.00 37.83 34.90 1kj4 s LYS 43 CO -0.02 0.39 1.07 -1.25 0.00 0.00 0.00 175.35 175.54 1kj4 s PRO 44 N -0.04 4.03 0.11 1.78 0.04 -1.26 -0.45 135.00 139.20 1kj4 s PRO 44 Ca 0.01 1.55 -0.07 0.00 0.04 0.00 0.00 61.00 62.54 1kj4 s PRO 44 Cb -0.13 -2.46 -0.01 0.00 0.04 0.00 0.00 34.50 31.93 1kj4 s PRO 44 CO 0.03 -0.27 0.17 0.21 0.04 0.00 0.00 177.00 177.18 1kj4 s LYS 45 N -2.63 0.90 -0.16 4.56 2.20 -0.05 -4.88 119.74 119.69 1kj4 s LYS 45 Ca 0.60 -1.11 -0.01 0.00 -0.36 0.00 0.00 55.97 55.09 1kj4 s LYS 45 Cb -0.23 0.32 -0.01 0.00 -1.51 0.00 0.00 37.83 36.40 1kj4 s LYS 45 CO 0.28 -0.29 -0.11 -1.64 -0.36 0.00 0.00 175.35 173.23 1kj4 s MET 46 N -3.92 3.34 0.22 4.03 -1.94 -1.26 -1.23 119.30 118.54 1kj4 s MET 46 Ca 0.11 -0.68 0.07 0.00 -1.71 0.00 0.00 55.69 53.48 1kj4 s MET 46 Cb 0.05 -2.73 -0.05 0.00 2.01 0.00 0.00 34.83 34.11 1kj4 s MET 46 CO -0.06 0.05 -0.12 0.96 -0.01 0.00 0.00 175.02 175.84 1kj4 s ILE 47 N 0.76 1.69 0.08 2.53 -4.36 -1.04 -4.96 121.20 115.90 1kj4 s ILE 47 Ca -0.05 -2.19 0.10 0.00 -0.26 0.00 0.00 60.65 58.25 1kj4 s ILE 47 Cb -0.15 -2.15 -0.03 0.00 1.25 0.00 0.00 42.46 41.38 1kj4 s ILE 47 CO 0.01 -0.52 -0.25 -0.83 0.24 0.00 0.00 174.94 173.59 1kj4 s GLY 48 N -3.35 1.51 0.00 6.27 0.00 -1.26 -1.66 107.32 108.84 1kj4 s GLY 48 Ca 0.24 -1.35 0.00 0.00 0.00 0.00 0.00 44.72 43.61 1kj4 s GLY 48 CO 0.08 -1.28 0.00 0.61 0.00 0.00 0.00 173.10 172.51 1kj4 n GLY 49 N 1.34 6.65 0.23 0.20 0.00 0.10 -4.99 105.19 108.72 1kj4 n GLY 49 Ca -0.17 -1.79 0.04 0.00 0.00 0.00 0.00 46.02 44.10 1kj4 n GLY 49 CO 0.00 0.00 0.00 1.19 0.00 0.00 0.00 173.32 174.51 1kj4 h ILE 50 N 0.04 1.15 0.00 -0.61 2.10 -2.01 -3.19 117.51 114.99 1kj4 h ILE 50 Ca 0.00 -0.66 0.00 0.00 1.08 0.00 0.00 64.86 65.28 1kj4 h ILE 50 Cb 0.00 1.27 0.00 0.00 -1.09 0.00 0.00 36.82 37.00 1kj4 h ILE 50 CO 0.00 0.20 -1.02 0.61 -1.08 0.00 0.00 178.15 176.85 1kj4 n GLY 51 N -0.98 -1.07 0.00 8.18 0.00 -1.26 -5.09 105.19 104.96 1kj4 n GLY 51 Ca -0.02 -0.53 0.00 0.00 0.00 0.00 0.00 46.02 45.48 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 1.46 0.26 3.78 -0.02 0.00 -1.21 -5.12 105.19 104.35 1kj4 n GLY 52 Ca 0.03 -1.24 -0.28 0.00 0.00 0.00 0.00 46.02 44.54 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 -4.00 3.13 0.06 1.61 0.08 -1.26 -0.72 117.98 116.88 1kj4 s PHE 53 Ca 0.00 -0.00 -0.04 0.00 0.12 0.00 0.00 56.93 57.01 1kj4 s PHE 53 Cb 0.00 -1.53 -0.02 0.00 -0.57 0.00 0.00 43.02 40.90 1kj4 s PHE 53 CO 0.00 0.52 0.07 0.96 -0.10 0.00 0.00 175.22 176.67 1kj4 s ILE 54 N -1.63 0.17 -0.18 0.64 -4.36 -0.66 -4.99 121.20 110.20 1kj4 s ILE 54 Ca 0.30 -1.43 -0.13 0.00 -0.26 0.00 0.00 60.65 59.12 1kj4 s ILE 54 Cb -0.11 -1.30 -0.05 0.00 1.25 0.00 0.00 42.46 42.26 1kj4 s ILE 54 CO 0.22 -0.79 0.27 -1.59 0.24 0.00 0.00 174.94 173.30 1kj4 s LYS 55 N -3.57 4.23 0.06 0.37 0.00 -1.26 -2.50 119.74 117.07 1kj4 s LYS 55 Ca 0.03 0.04 0.03 0.00 0.00 0.00 0.00 55.97 56.08 1kj4 s LYS 55 Cb 0.05 -3.44 -0.03 0.00 0.00 0.00 0.00 37.83 34.40 1kj4 s LYS 55 CO -0.09 0.21 -0.10 0.14 0.00 0.00 0.00 175.35 175.51 1kj4 s VAL 56 N 0.58 0.78 0.02 1.79 -7.23 -0.37 -4.64 120.40 111.33 1kj4 s VAL 56 Ca 0.15 -1.27 -0.20 0.00 -1.81 0.00 0.00 61.98 58.85 1kj4 s VAL 56 Cb -0.13 -0.90 -0.06 0.00 0.56 0.00 0.00 36.38 35.85 1kj4 s VAL 56 CO 0.03 -0.38 0.58 -0.13 -0.31 0.00 0.00 175.10 174.89 1kj4 s ARG 57 N -1.91 4.27 -0.15 4.82 0.52 0.53 -0.87 118.95 126.16 1kj4 s ARG 57 Ca -0.04 0.72 -0.04 0.00 -0.52 0.00 0.00 55.73 55.85 1kj4 s ARG 57 Cb -0.08 -3.31 -0.03 0.00 0.52 0.00 0.00 34.95 32.05 1kj4 s ARG 57 CO 0.01 0.46 0.00 -1.14 0.02 0.00 0.00 175.30 174.65 1kj4 s GLN 58 N -0.50 3.62 -0.06 3.54 0.74 0.40 0.06 119.66 127.45 1kj4 s GLN 58 Ca 0.30 -0.44 0.04 0.00 0.05 0.00 0.00 55.36 55.32 1kj4 s GLN 58 Cb -0.19 -2.98 -0.00 0.00 1.10 0.00 0.00 33.01 30.94 1kj4 s GLN 58 CO 0.18 0.36 -0.20 0.71 -0.55 0.00 0.00 175.29 175.79 1kj4 s TYR 59 N 0.08 2.02 -0.01 1.67 1.51 -0.50 -1.99 117.35 120.13 1kj4 s TYR 59 Ca 0.02 -0.67 -0.02 0.00 -1.01 0.00 0.00 57.07 55.39 1kj4 s TYR 59 Cb -0.13 -1.36 -0.04 0.00 -0.11 0.00 0.00 41.96 40.32 1kj4 s TYR 59 CO 0.02 -0.25 0.15 -0.51 -1.11 0.00 0.00 175.55 173.85 1kj4 s ASP 60 N 0.15 6.13 -0.76 2.29 1.01 -1.26 -1.49 116.67 122.74 1kj4 s ASP 60 Ca -0.09 0.28 -0.03 0.00 0.71 0.00 0.00 52.55 53.43 1kj4 s ASP 60 Cb -0.14 -1.88 0.00 0.00 1.01 0.00 0.00 42.92 41.92 1kj4 s ASP 60 CO 0.04 0.27 0.64 0.00 0.21 0.00 0.00 175.17 176.34 1kj4 n GLN 61 N 1.08 -1.52 -4.57 8.23 6.02 -1.01 -4.92 117.38 120.68 1kj4 n GLN 61 Ca -0.12 1.13 -0.34 0.00 -0.01 0.00 0.00 57.00 57.66 1kj4 n GLN 61 Cb 0.53 -3.72 -0.11 0.00 1.02 0.00 0.00 30.24 27.95 1kj4 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.01 0.00 0.00 177.06 176.47 1kj4 s ILE 62 N -2.89 3.75 -0.41 5.09 -1.09 0.38 -4.84 121.20 121.19 1kj4 s ILE 62 Ca 0.03 -0.45 -0.26 0.00 -2.23 0.00 0.00 60.65 57.74 1kj4 s ILE 62 Cb -0.01 -2.56 0.02 0.00 -1.58 0.00 0.00 42.46 38.34 1kj4 s ILE 62 CO 0.84 0.58 0.96 -2.84 -1.23 0.00 0.00 174.94 173.24 1kj4 s PRO 63 N -0.53 3.73 0.13 2.79 0.02 -1.26 -2.12 135.00 137.77 1kj4 s PRO 63 Ca 0.08 0.45 0.03 0.00 0.02 0.00 0.00 61.00 61.58 1kj4 s PRO 63 Cb -0.12 -3.86 -0.04 0.00 0.02 0.00 0.00 34.50 30.51 1kj4 s PRO 63 CO 0.02 -1.11 0.22 0.08 -0.33 0.00 0.00 177.00 175.89 1kj4 s VAL 64 N 3.73 5.07 -0.45 3.83 1.01 0.40 -3.00 120.40 131.00 1kj4 s VAL 64 Ca 0.40 -0.75 0.02 0.00 0.00 0.00 0.00 61.98 61.65 1kj4 s VAL 64 Cb -0.11 -3.58 0.15 0.00 0.00 0.00 0.00 36.38 32.85 1kj4 s VAL 64 CO 0.23 -0.05 0.28 -0.70 0.00 0.00 0.00 175.10 174.87 1kj4 s GLU 65 N -3.04 1.19 -0.40 2.72 2.12 -1.21 -1.56 118.70 118.53 1kj4 s GLU 65 Ca 0.33 -2.04 -0.24 0.00 0.36 0.00 0.00 54.97 53.38 1kj4 s GLU 65 Cb -0.11 -2.06 0.02 0.00 0.26 0.00 0.00 34.13 32.24 1kj4 s GLU 65 CO 0.27 -1.23 0.85 0.42 -0.54 0.00 0.00 175.26 175.02 1kj4 s ILE 66 N 0.24 4.63 -0.83 -3.70 1.01 -0.50 -2.92 121.20 119.12 1kj4 s ILE 66 Ca 0.22 0.86 -0.01 0.00 0.00 0.00 0.00 60.65 61.72 1kj4 s ILE 66 Cb -0.16 -4.30 0.00 0.00 0.01 0.00 0.00 42.46 38.01 1kj4 s ILE 66 CO -0.06 -0.58 0.61 0.00 0.00 0.00 0.00 174.94 174.91 1kj4 n GLY 68 N -1.67 -0.20 3.08 0.00 0.00 -1.26 -4.95 105.19 100.20 1kj4 n GLY 68 Ca -0.30 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.43 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 -2.65 2.10 0.03 1.61 4.02 0.06 -5.11 115.29 115.35 1kj4 s HIS 69 Ca 0.00 -0.99 -0.30 0.00 1.02 0.00 0.00 55.06 54.79 1kj4 s HIS 69 Cb 0.00 -1.49 -0.05 0.00 -1.02 0.00 0.00 32.58 30.03 1kj4 s HIS 69 CO 0.00 -0.49 1.13 -1.59 1.02 0.00 0.00 174.74 174.81 1kj4 s LYS 70 N 0.92 4.46 -0.13 1.40 0.00 -1.26 -1.41 119.74 123.71 1kj4 s LYS 70 Ca -0.07 1.65 -0.09 0.00 0.00 0.00 0.00 55.97 57.46 1kj4 s LYS 70 Cb -0.15 -3.41 0.04 0.00 0.00 0.00 0.00 37.83 34.32 1kj4 s LYS 70 CO -0.01 -0.22 0.33 0.00 0.00 0.00 0.00 175.35 175.44 1kj4 s ALA 71 N 1.19 -0.80 -0.20 0.59 0.00 -0.60 -4.74 121.76 117.21 1kj4 s ALA 71 Ca 0.56 1.11 -0.01 0.00 0.00 0.00 0.00 51.96 53.62 1kj4 s ALA 71 Cb -0.26 -0.67 0.06 0.00 0.00 0.00 0.00 23.12 22.24 1kj4 s ALA 71 CO 0.28 -0.20 -0.00 0.42 0.00 0.00 0.00 175.76 176.26 1kj4 s ILE 72 N 0.83 0.89 0.00 0.00 1.01 -1.26 0.15 121.20 122.83 1kj4 s ILE 72 Ca -0.05 -0.73 0.00 0.00 0.00 0.00 0.00 60.65 59.87 1kj4 s ILE 72 Cb -0.06 -1.27 0.00 0.00 0.01 0.00 0.00 42.46 41.14 1kj4 s ILE 72 CO -0.06 -0.11 0.00 0.61 0.00 0.00 0.00 174.94 175.38 1kj4 n GLY 73 N 4.92 3.45 3.69 6.18 0.00 -0.90 -4.82 105.19 117.71 1kj4 n GLY 73 Ca -0.10 -0.99 -0.39 0.00 0.00 0.00 0.00 46.02 44.54 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 -2.48 5.13 -0.09 2.61 2.01 -1.26 -0.47 115.64 121.09 1kj4 s THR 74 Ca 0.00 1.02 0.00 0.00 0.31 0.00 0.00 61.69 63.02 1kj4 s THR 74 Cb 0.00 -3.86 -0.03 0.00 0.01 0.00 0.00 72.50 68.63 1kj4 s THR 74 CO 0.00 0.24 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.41 1kj4 s VAL 75 N 1.13 3.62 -0.10 3.82 1.01 -0.56 -4.33 120.40 124.99 1kj4 s VAL 75 Ca 0.26 -0.49 -0.01 0.00 0.00 0.00 0.00 61.98 61.74 1kj4 s VAL 75 Cb -0.15 -2.50 -0.03 0.00 0.00 0.00 0.00 36.38 33.70 1kj4 s VAL 75 CO 0.11 0.57 -0.07 -0.76 0.00 0.00 0.00 175.10 174.95 1kj4 s LEU 76 N -0.45 3.13 -0.24 3.92 1.43 0.46 -1.41 118.68 125.53 1kj4 s LEU 76 Ca 0.06 -0.09 -0.03 0.00 -1.03 0.00 0.00 54.13 53.04 1kj4 s LEU 76 Cb -0.12 -1.71 0.01 0.00 0.03 0.00 0.00 46.19 44.40 1kj4 s LEU 76 CO 0.02 0.28 -0.04 -0.69 0.23 0.00 0.00 176.35 176.15 1kj4 s VAL 77 N -0.32 3.26 0.05 -1.59 1.01 0.11 -0.49 120.40 122.43 1kj4 s VAL 77 Ca 0.04 -0.69 -0.28 0.00 0.00 0.00 0.00 61.98 61.05 1kj4 s VAL 77 Cb -0.13 -2.55 0.10 0.00 0.00 0.00 0.00 36.38 33.80 1kj4 s VAL 77 CO 0.02 0.32 1.16 -0.83 0.00 0.00 0.00 175.10 175.77 1kj4 s GLY 78 N 1.43 -0.31 0.02 4.51 0.00 -0.18 -0.35 107.32 112.44 1kj4 s GLY 78 Ca 0.04 0.41 -0.34 0.00 0.00 0.00 0.00 44.72 44.83 1kj4 s GLY 78 CO -0.03 0.43 1.77 -1.55 0.00 0.00 0.00 173.10 173.72 1kj4 n PRO 79 N -0.51 2.22 -3.70 2.90 -0.04 -1.26 -4.13 135.00 130.47 1kj4 n PRO 79 Ca -0.07 0.81 -0.11 0.00 -0.04 0.00 0.00 63.50 64.09 1kj4 n PRO 79 Cb 0.62 -2.63 -0.10 0.00 -0.04 0.00 0.00 33.50 31.35 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 2.88 -0.01 0.47 0.52 -1.32 -1.26 -5.04 115.64 111.88 1kj4 s THR 80 Ca 0.87 0.04 0.25 0.00 -1.21 0.00 0.00 61.69 61.64 1kj4 s THR 80 Cb -0.67 -0.68 0.44 0.00 -1.51 0.00 0.00 72.50 70.08 1kj4 s THR 80 CO 0.46 0.02 1.84 1.55 -2.21 0.00 0.00 174.62 176.28 1kj4 h PRO 81 N 6.29 0.21 -3.89 7.08 0.13 -2.00 -3.43 132.00 136.40 1kj4 h PRO 81 Ca -0.32 -0.01 -0.10 0.00 -0.87 0.00 0.00 66.00 64.70 1kj4 h PRO 81 Cb 1.19 -0.05 -0.13 0.00 0.13 0.00 0.00 31.00 32.14 1kj4 h PRO 81 CO 0.24 0.14 -0.34 0.14 -0.23 0.00 0.00 178.00 177.95 1kj4 s VAL 82 N -5.23 0.08 0.32 1.56 -7.23 -1.26 -5.13 120.40 103.50 1kj4 s VAL 82 Ca -0.07 -1.37 -0.27 0.00 -1.81 0.00 0.00 61.98 58.46 1kj4 s VAL 82 Cb 0.23 -1.77 -0.09 0.00 0.56 0.00 0.00 36.38 35.31 1kj4 s VAL 82 CO 0.78 -0.36 1.03 0.20 -0.31 0.00 0.00 175.10 176.45 1kj4 s ASN 83 N -2.95 7.18 -0.03 4.85 0.01 -1.26 -4.78 114.94 117.96 1kj4 s ASN 83 Ca 0.15 2.08 0.02 0.00 -0.71 0.00 0.00 52.86 54.40 1kj4 s ASN 83 Cb 0.04 -2.60 0.01 0.00 0.41 0.00 0.00 41.25 39.11 1kj4 s ASN 83 CO -0.02 -0.19 -0.06 -0.63 -1.51 0.00 0.00 177.10 174.69 1kj4 s ILE 84 N -1.39 0.58 -0.39 0.60 1.01 0.22 -1.16 121.20 120.67 1kj4 s ILE 84 Ca 0.49 -0.20 -0.11 0.00 0.00 0.00 0.00 60.65 60.82 1kj4 s ILE 84 Cb -0.26 -0.56 0.04 0.00 0.01 0.00 0.00 42.46 41.69 1kj4 s ILE 84 CO 0.33 0.21 0.24 -0.63 0.00 0.00 0.00 174.94 175.08 1kj4 s ILE 85 N 0.54 4.63 0.82 2.92 -1.09 0.86 -0.67 121.20 129.21 1kj4 s ILE 85 Ca -0.07 -0.94 -0.06 0.00 -2.23 0.00 0.00 60.65 57.34 1kj4 s ILE 85 Cb -0.11 -3.64 0.16 0.00 -1.58 0.00 0.00 42.46 37.30 1kj4 s ILE 85 CO 0.00 -0.31 1.12 -0.83 -1.23 0.00 0.00 174.94 173.70 1kj4 s GLY 86 N 1.71 1.77 0.57 6.18 0.00 -1.02 -1.16 107.32 115.37 1kj4 s GLY 86 Ca 0.02 -1.58 0.25 0.00 0.00 0.00 0.00 44.72 43.41 1kj4 s GLY 86 CO 0.06 -0.92 2.16 3.21 0.00 0.00 0.00 173.10 177.61 1kj4 h ARG 87 N -0.96 0.00 -0.93 2.90 3.08 -1.16 -2.26 114.38 115.06 1kj4 h ARG 87 Ca -0.39 0.00 0.14 0.00 0.07 0.00 0.00 59.98 59.81 1kj4 h ARG 87 Cb 1.25 0.00 -0.08 0.00 0.08 0.00 0.00 29.97 31.22 1kj4 h ARG 87 CO 0.38 0.00 0.59 -2.95 -1.07 0.00 0.00 179.97 176.92 1kj4 h ASN 88 N 0.00 0.73 0.04 7.04 7.08 -1.65 -2.55 115.58 126.27 1kj4 h ASN 88 Ca 0.05 0.05 -0.38 0.00 -3.08 0.00 0.00 56.30 52.94 1kj4 h ASN 88 Cb 0.24 -0.10 -0.06 0.00 -2.08 0.00 0.00 38.32 36.33 1kj4 h ASN 88 CO -0.00 0.36 -2.36 0.18 -2.08 0.00 0.00 177.43 173.53 1kj4 n LEU 89 N -4.59 2.50 -0.09 6.14 4.77 -0.94 -4.34 117.00 120.45 1kj4 n LEU 89 Ca 0.18 -0.05 0.24 0.00 -0.03 0.00 0.00 56.01 56.36 1kj4 n LEU 89 Cb 0.45 -0.74 0.70 0.00 -2.33 0.00 0.00 43.42 41.50 1kj4 n LEU 89 CO 0.28 0.86 1.22 -0.07 -1.33 0.00 0.00 177.39 178.35 1kj4 h LEU 90 N 0.01 0.02 -0.11 2.23 3.38 -1.33 -0.71 115.31 118.80 1kj4 h LEU 90 Ca -0.54 0.00 -0.04 0.00 0.09 0.00 0.00 57.88 57.39 1kj4 h LEU 90 Cb 1.97 -0.00 -0.00 0.00 0.09 0.00 0.00 40.66 42.72 1kj4 h LEU 90 CO -0.04 0.01 -0.09 0.71 0.09 0.00 0.00 178.44 179.12 1kj4 h THR 91 N 0.02 1.35 -0.26 0.22 1.35 -1.66 -1.50 112.91 112.43 1kj4 h THR 91 Ca 0.34 -1.23 0.08 0.00 -0.55 0.00 0.00 66.41 65.05 1kj4 h THR 91 Cb 1.33 1.93 -0.01 0.00 -1.73 0.00 0.00 68.15 69.67 1kj4 h THR 91 CO -0.01 0.35 0.38 1.56 -0.25 0.00 0.00 175.52 177.55 1kj4 h GLN 92 N -0.15 0.00 -0.47 4.72 4.20 -1.32 0.11 115.11 122.21 1kj4 h GLN 92 Ca 0.02 0.00 -0.01 0.00 0.06 0.00 0.00 58.65 58.72 1kj4 h GLN 92 Cb 0.60 0.00 -0.01 0.00 0.30 0.00 0.00 27.48 28.37 1kj4 h GLN 92 CO 0.02 0.00 0.01 0.44 -0.67 0.00 0.00 178.83 178.63 1kj4 n ILE 93 N -3.48 2.61 -2.64 2.54 -5.35 -1.18 -4.95 119.36 106.91 1kj4 n ILE 93 Ca 0.04 -1.60 -0.21 0.00 -0.27 0.00 0.00 62.75 60.70 1kj4 n ILE 93 Cb 0.51 -0.28 0.01 0.00 -1.74 0.00 0.00 39.64 38.14 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 0.16 -0.49 3.74 3.28 0.00 0.39 -4.98 105.19 107.29 1kj4 n GLY 94 Ca 0.26 0.04 -0.40 0.00 0.00 0.00 0.00 46.02 45.91 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 -0.74 0.17 -0.17 0.00 -4.23 -1.26 -4.71 115.64 104.70 1kj4 s THR 96 Ca 0.44 -1.66 -0.07 0.00 -1.18 0.00 0.00 61.69 59.23 1kj4 s THR 96 Cb -0.27 -1.60 -0.04 0.00 1.34 0.00 0.00 72.50 71.93 1kj4 s THR 96 CO 0.33 -0.77 0.04 -0.76 -0.54 0.00 0.00 174.62 172.92 1kj4 s LEU 97 N -2.93 3.71 -0.05 4.79 1.43 -1.26 -5.10 118.68 119.27 1kj4 s LEU 97 Ca 0.10 0.05 0.00 0.00 -1.03 0.00 0.00 54.13 53.26 1kj4 s LEU 97 Cb 0.07 -1.93 0.03 0.00 0.03 0.00 0.00 46.19 44.39 1kj4 s LEU 97 CO -0.07 0.18 -0.02 0.20 0.23 0.00 0.00 176.35 176.87 1kj4 s ASN 98 N 0.30 1.02 0.00 2.29 0.01 -1.26 -5.31 114.94 111.99 1kj4 s ASN 98 Ca 0.02 -0.08 0.00 0.00 -0.71 0.00 0.00 52.86 52.09 1kj4 s ASN 98 Cb -0.13 -0.38 0.00 0.00 0.41 0.00 0.00 41.25 41.15 1kj4 s ASN 98 CO 0.01 -0.11 0.00 2.22 -1.51 0.00 0.00 177.10 177.70