#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 1.54 0.15 -0.52 0.74 -1.26 -5.10 119.66 115.21 1kj4 s GLN 2 Ca 0.00 -1.57 -0.27 0.00 0.05 0.00 0.00 55.36 53.57 1kj4 s GLN 2 Cb 0.00 -2.91 -0.07 0.00 1.10 0.00 0.00 33.01 31.12 1kj4 s GLN 2 CO 0.00 -0.84 0.83 0.42 -0.55 0.00 0.00 175.29 175.16 1kj4 s ILE 3 N 1.09 4.40 0.16 -2.34 -1.09 -1.26 -5.06 121.20 117.10 1kj4 s ILE 3 Ca 0.05 1.82 0.02 0.00 -2.23 0.00 0.00 60.65 60.31 1kj4 s ILE 3 Cb -0.19 -4.20 -0.04 0.00 -1.58 0.00 0.00 42.46 36.46 1kj4 s ILE 3 CO -0.09 0.46 0.30 0.42 -1.23 0.00 0.00 174.94 174.79 1kj4 s THR 4 N -0.76 5.31 -0.65 2.92 -4.23 -1.26 -5.01 115.64 111.96 1kj4 s THR 4 Ca 0.39 -0.66 -0.02 0.00 -1.18 0.00 0.00 61.69 60.23 1kj4 s THR 4 Cb -0.23 -3.74 0.45 0.00 1.34 0.00 0.00 72.50 70.32 1kj4 s THR 4 CO 0.27 -0.11 2.03 0.18 -0.54 0.00 0.00 174.62 176.46 1kj4 n LEU 5 N -0.58 7.64 0.03 4.79 4.77 -1.26 -4.32 117.00 128.07 1kj4 n LEU 5 Ca -0.07 -4.23 -0.13 0.00 -0.03 0.00 0.00 56.01 51.55 1kj4 n LEU 5 Cb 0.54 -0.98 -0.14 0.00 -2.33 0.00 0.00 43.42 40.52 1kj4 n LEU 5 CO 0.48 1.44 -0.38 -0.50 -1.33 0.00 0.00 177.39 177.10 1kj4 h TRP 6 N 1.94 0.25 -4.00 -1.77 4.06 -2.04 -3.46 115.95 110.92 1kj4 h TRP 6 Ca 0.60 -0.18 -0.54 0.00 2.06 0.00 0.00 58.89 60.83 1kj4 h TRP 6 Cb 0.91 -0.01 -0.23 0.00 -1.00 0.00 0.00 29.16 28.83 1kj4 h TRP 6 CO 1.43 1.26 -0.82 0.15 -3.56 0.00 0.00 178.44 176.89 1kj4 s LYS 7 N -2.62 1.15 -0.20 0.49 3.01 -1.26 -5.08 119.74 115.24 1kj4 s LYS 7 Ca -0.08 -1.05 -0.40 0.00 -1.01 0.00 0.00 55.97 53.43 1kj4 s LYS 7 Cb 0.08 -1.34 -0.16 0.00 -1.01 0.00 0.00 37.83 35.40 1kj4 s LYS 7 CO 0.83 0.32 1.64 0.54 0.51 0.00 0.00 175.35 179.19 1kj4 n ARG 8 N 1.38 1.10 -0.67 1.68 1.74 -1.26 -4.75 116.66 115.87 1kj4 n ARG 8 Ca -0.19 0.40 -0.36 0.00 -0.77 0.00 0.00 57.85 56.94 1kj4 n ARG 8 Cb 0.54 -2.07 -0.07 0.00 -1.02 0.00 0.00 32.46 29.84 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 4.62 0.73 -3.10 5.56 -0.04 -1.26 -4.88 135.00 136.63 1kj4 n PRO 9 Ca 0.25 -1.26 -0.41 0.00 -0.04 0.00 0.00 63.50 62.04 1kj4 n PRO 9 Cb 0.14 -2.56 -0.06 0.00 -0.04 0.00 0.00 33.50 30.97 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 0.40 4.10 0.34 1.53 1.43 -1.26 -0.74 118.68 124.49 1kj4 s LEU 10 Ca 0.52 0.58 0.09 0.00 -1.03 0.00 0.00 54.13 54.29 1kj4 s LEU 10 Cb 0.12 -2.85 -0.07 0.00 0.03 0.00 0.00 46.19 43.43 1kj4 s LEU 10 CO 0.18 -0.43 -0.08 0.68 0.23 0.00 0.00 176.35 176.93 1kj4 s VAL 11 N 2.58 2.12 0.04 -1.59 -7.23 -0.59 -4.89 120.40 110.83 1kj4 s VAL 11 Ca 0.26 -2.17 -0.27 0.00 -1.81 0.00 0.00 61.98 57.99 1kj4 s VAL 11 Cb -0.15 -2.66 -0.05 0.00 0.56 0.00 0.00 36.38 34.08 1kj4 s VAL 11 CO 0.10 -0.19 0.84 -0.89 -0.31 0.00 0.00 175.10 174.65 1kj4 s THR 12 N -2.68 4.72 0.23 5.32 2.01 -1.26 -1.10 115.64 122.88 1kj4 s THR 12 Ca 0.32 1.78 0.07 0.00 0.31 0.00 0.00 61.69 64.18 1kj4 s THR 12 Cb 0.04 -4.19 -0.05 0.00 0.01 0.00 0.00 72.50 68.31 1kj4 s THR 12 CO 0.16 0.31 -0.10 0.27 -0.69 0.00 0.00 174.62 174.57 1kj4 s ILE 13 N 0.19 1.64 -0.14 1.82 -4.36 0.66 -1.52 121.20 119.49 1kj4 s ILE 13 Ca 0.42 -2.16 -0.01 0.00 -0.26 0.00 0.00 60.65 58.64 1kj4 s ILE 13 Cb -0.21 -2.21 0.04 0.00 1.25 0.00 0.00 42.46 41.33 1kj4 s ILE 13 CO 0.25 -0.47 -0.05 0.00 0.24 0.00 0.00 174.94 174.90 1kj4 s ARG 14 N -3.69 1.35 -0.12 0.37 1.04 -1.00 -1.59 118.95 115.30 1kj4 s ARG 14 Ca 0.25 -0.37 -0.12 0.00 -1.04 0.00 0.00 55.73 54.45 1kj4 s ARG 14 Cb 0.01 -1.78 0.03 0.00 -2.04 0.00 0.00 34.95 31.17 1kj4 s ARG 14 CO 0.09 -0.38 0.34 -1.50 -0.04 0.00 0.00 175.30 173.81 1kj4 s ILE 15 N 1.70 0.00 -1.60 4.99 2.07 -0.96 -1.46 121.20 125.95 1kj4 s ILE 15 Ca 0.02 -0.02 -0.01 0.00 -1.41 0.00 0.00 60.65 59.23 1kj4 s ILE 15 Cb -0.14 -0.49 0.00 0.00 0.13 0.00 0.00 42.46 41.96 1kj4 s ILE 15 CO -0.08 -0.01 0.19 0.61 -1.91 0.00 0.00 174.94 173.75 1kj4 n GLY 16 N 2.83 -0.44 2.48 1.50 0.00 -1.26 -1.31 105.19 108.99 1kj4 n GLY 16 Ca -0.13 -0.02 -0.03 0.00 0.00 0.00 0.00 46.02 45.84 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 -1.17 0.52 3.76 -0.02 0.00 -1.26 -4.99 105.19 102.02 1kj4 n GLY 17 Ca -0.19 -0.14 -0.25 0.00 0.00 0.00 0.00 46.02 45.44 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 -1.60 2.25 -0.24 1.61 -0.21 -0.43 -5.12 119.66 115.92 1kj4 s GLN 18 Ca 0.00 -1.84 0.01 0.00 0.02 0.00 0.00 55.36 53.55 1kj4 s GLN 18 Cb 0.00 -2.01 0.06 0.00 1.00 0.00 0.00 33.01 32.06 1kj4 s GLN 18 CO 0.00 -0.15 -0.07 -0.51 -2.12 0.00 0.00 175.29 172.43 1kj4 s LEU 19 N -3.94 2.73 0.00 2.90 1.43 -1.26 -2.26 118.68 118.28 1kj4 s LEU 19 Ca 0.40 -1.19 0.02 0.00 -1.03 0.00 0.00 54.13 52.33 1kj4 s LEU 19 Cb 0.03 -1.27 -0.01 0.00 0.03 0.00 0.00 46.19 44.97 1kj4 s LEU 19 CO 0.22 -0.21 0.07 0.29 0.23 0.00 0.00 176.35 176.95 1kj4 n LYS 20 N 4.62 0.66 -5.06 1.70 5.02 -0.62 -4.95 118.16 119.54 1kj4 n LYS 20 Ca -0.13 -3.67 -0.32 0.00 -2.02 0.00 0.00 58.31 52.17 1kj4 n LYS 20 Cb 0.44 1.44 -0.16 0.00 -0.02 0.00 0.00 35.03 36.73 1kj4 n LYS 20 CO 0.00 0.00 0.00 -1.21 -0.52 0.00 0.00 177.40 175.67 1kj4 s GLU 21 N -3.74 3.02 0.02 1.97 2.02 -1.26 -0.25 118.70 120.49 1kj4 s GLU 21 Ca 0.10 -0.81 0.05 0.00 0.02 0.00 0.00 54.97 54.33 1kj4 s GLU 21 Cb 0.00 -2.39 -0.02 0.00 0.10 0.00 0.00 34.13 31.83 1kj4 s GLU 21 CO 0.07 0.26 -0.14 0.00 0.02 0.00 0.00 175.26 175.47 1kj4 s ALA 22 N 0.16 1.18 -0.13 5.21 0.00 -0.26 -4.39 121.76 123.54 1kj4 s ALA 22 Ca -0.11 -0.77 -0.29 0.00 0.00 0.00 0.00 51.96 50.79 1kj4 s ALA 22 Cb -0.16 -0.22 -0.01 0.00 0.00 0.00 0.00 23.12 22.73 1kj4 s ALA 22 CO 0.06 0.24 1.00 -1.17 0.00 0.00 0.00 175.76 175.90 1kj4 s LEU 23 N -0.90 4.22 -0.45 0.00 2.96 0.20 -1.55 118.68 123.16 1kj4 s LEU 23 Ca 0.03 1.48 -0.28 0.00 -0.22 0.00 0.00 54.13 55.13 1kj4 s LEU 23 Cb -0.07 -3.53 0.01 0.00 0.50 0.00 0.00 46.19 43.10 1kj4 s LEU 23 CO 0.01 -0.48 1.46 -0.76 -1.32 0.00 0.00 176.35 175.26 1kj4 s LEU 24 N 2.21 3.52 -0.43 -0.68 1.02 0.09 -1.44 118.68 122.96 1kj4 s LEU 24 Ca 0.47 0.69 0.00 0.00 0.02 0.00 0.00 54.13 55.31 1kj4 s LEU 24 Cb -0.18 -3.37 0.12 0.00 0.02 0.00 0.00 46.19 42.78 1kj4 s LEU 24 CO 0.16 -1.57 0.20 0.21 0.02 0.00 0.00 176.35 175.37 1kj4 s ASN 25 N 4.41 5.00 0.00 2.29 3.84 -0.71 -4.76 114.94 125.00 1kj4 s ASN 25 Ca 0.61 -2.31 0.21 0.00 0.21 0.00 0.00 52.86 51.57 1kj4 s ASN 25 Cb -0.13 -1.75 0.95 0.00 -0.55 0.00 0.00 41.25 39.77 1kj4 s ASN 25 CO 0.30 -0.43 1.66 0.35 -2.79 0.00 0.00 177.10 176.19 1kj4 n THR 26 N 4.15 0.49 0.59 -5.21 -2.24 -1.26 -2.47 114.28 108.33 1kj4 n THR 26 Ca 0.02 0.12 0.10 0.00 -2.27 0.00 0.00 64.05 62.03 1kj4 n THR 26 Cb 0.40 -0.77 0.27 0.00 -2.10 0.00 0.00 70.33 68.12 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 0.56 1.20 3.31 3.38 0.00 -1.26 -4.85 105.19 107.54 1kj4 n GLY 27 Ca 0.07 -0.58 -0.32 0.00 0.00 0.00 0.00 46.02 45.19 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 -1.51 2.35 0.01 4.61 0.00 -1.03 -5.02 121.76 121.17 1kj4 s ALA 28 Ca 0.36 -0.98 -0.20 0.00 0.00 0.00 0.00 51.96 51.14 1kj4 s ALA 28 Cb 0.20 -0.88 -0.21 0.00 0.00 0.00 0.00 23.12 22.22 1kj4 s ALA 28 CO 0.27 0.37 1.14 -0.44 0.00 0.00 0.00 175.76 177.10 1kj4 h ASP 29 N 6.27 0.53 -4.79 0.00 3.32 -1.88 -0.98 116.42 118.88 1kj4 h ASP 29 Ca -0.29 -0.71 -0.23 0.00 0.02 0.00 0.00 57.03 55.81 1kj4 h ASP 29 Cb 1.20 -0.16 -0.01 0.00 0.22 0.00 0.00 39.33 40.58 1kj4 h ASP 29 CO 0.50 1.17 -0.08 0.47 -1.72 0.00 0.00 179.24 179.58 1kj4 n ASP 30 N -4.26 1.36 -4.14 6.45 8.00 -1.26 -2.55 116.55 120.15 1kj4 n ASP 30 Ca -0.09 -1.74 -0.34 0.00 0.71 0.00 0.00 54.79 53.33 1kj4 n ASP 30 Cb 0.63 -0.09 -0.14 0.00 -0.02 0.00 0.00 41.12 41.49 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 -0.88 2.61 -0.19 -3.53 2.01 -1.26 -2.07 115.64 112.33 1kj4 s THR 31 Ca 0.19 -1.36 -0.04 0.00 0.31 0.00 0.00 61.69 60.79 1kj4 s THR 31 Cb -0.02 -2.44 -0.02 0.00 0.01 0.00 0.00 72.50 70.03 1kj4 s THR 31 CO 0.12 0.04 -0.03 -0.69 -0.69 0.00 0.00 174.62 173.37 1kj4 s VAL 32 N 1.22 3.74 0.15 3.82 1.01 -0.53 -0.33 120.40 129.47 1kj4 s VAL 32 Ca -0.05 -0.39 0.10 0.00 0.00 0.00 0.00 61.98 61.65 1kj4 s VAL 32 Cb -0.19 -2.67 -0.04 0.00 0.00 0.00 0.00 36.38 33.48 1kj4 s VAL 32 CO -0.04 0.45 -0.21 -0.76 0.00 0.00 0.00 175.10 174.53 1kj4 s LEU 33 N 0.91 2.54 1.19 3.92 1.43 0.16 0.96 118.68 129.79 1kj4 s LEU 33 Ca 0.00 -0.70 -0.18 0.00 -1.03 0.00 0.00 54.13 52.23 1kj4 s LEU 33 Cb -0.14 -1.36 0.22 0.00 0.03 0.00 0.00 46.19 44.94 1kj4 s LEU 33 CO 0.01 0.16 0.47 -0.62 0.23 0.00 0.00 176.35 176.60 1kj4 n GLU 34 N 0.62 -2.69 -1.86 1.70 1.02 -1.26 -1.44 120.64 116.74 1kj4 n GLU 34 Ca -0.15 -0.78 -0.42 0.00 -0.02 0.00 0.00 57.16 55.79 1kj4 n GLU 34 Cb 0.54 -1.80 -0.03 0.00 -0.02 0.00 0.00 31.44 30.14 1kj4 n GLU 34 CO 0.00 0.00 0.00 -2.00 1.18 0.00 0.00 177.13 176.31 1kj4 s GLU 35 N -3.99 3.09 0.19 3.49 -6.30 -1.18 -4.16 118.70 109.84 1kj4 s GLU 35 Ca 0.57 1.51 -0.07 0.00 -2.50 0.00 0.00 54.97 54.48 1kj4 s GLU 35 Cb -0.14 -4.30 -0.02 0.00 0.00 0.00 0.00 34.13 29.67 1kj4 s GLU 35 CO 0.57 -2.15 0.27 0.00 0.02 0.00 0.00 175.26 173.97 1kj4 s MET 36 N 6.23 1.24 -0.27 4.30 0.23 -1.26 -5.04 119.30 124.73 1kj4 s MET 36 Ca 0.86 -1.35 -0.09 0.00 -1.03 0.00 0.00 55.69 54.09 1kj4 s MET 36 Cb -0.24 0.36 -0.03 0.00 -1.53 0.00 0.00 34.83 33.39 1kj4 s MET 36 CO 0.32 -0.45 0.11 0.54 -2.03 0.00 0.00 175.02 173.51 1kj4 s ASN 37 N -3.04 5.43 0.12 -1.18 6.03 -1.26 -4.99 114.94 116.05 1kj4 s ASN 37 Ca 0.25 -0.19 0.07 0.00 -1.03 0.00 0.00 52.86 51.96 1kj4 s ASN 37 Cb 0.04 -1.99 -0.04 0.00 -3.03 0.00 0.00 41.25 36.23 1kj4 s ASN 37 CO 0.06 -0.06 -0.09 -0.76 -2.03 0.00 0.00 177.10 174.22 1kj4 s LEU 38 N 1.66 3.07 0.19 3.54 1.43 -1.26 -5.03 118.68 122.28 1kj4 s LEU 38 Ca 0.06 -0.41 -0.30 0.00 -1.03 0.00 0.00 54.13 52.46 1kj4 s LEU 38 Cb -0.16 -1.84 -0.08 0.00 0.03 0.00 0.00 46.19 44.14 1kj4 s LEU 38 CO 0.06 0.16 1.26 -2.16 0.23 0.00 0.00 176.35 175.89 1kj4 s PRO 39 N -2.37 4.44 0.00 1.29 0.04 -1.26 -4.93 135.00 132.21 1kj4 s PRO 39 Ca 0.23 1.97 0.00 0.00 0.04 0.00 0.00 61.00 63.23 1kj4 s PRO 39 Cb -0.11 -3.22 0.00 0.00 0.04 0.00 0.00 34.50 31.22 1kj4 s PRO 39 CO 0.15 -0.18 0.00 0.41 0.04 0.00 0.00 177.00 177.42 1kj4 n GLY 40 N 2.29 1.24 3.80 0.56 0.00 -1.26 -4.97 105.19 106.85 1kj4 n GLY 40 Ca 0.05 -2.20 -0.34 0.00 0.00 0.00 0.00 46.02 43.54 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 -1.37 3.83 -0.02 1.61 0.00 -1.26 -5.06 119.74 117.46 1kj4 s LYS 41 Ca 0.00 1.29 -0.00 0.00 0.00 0.00 0.00 55.97 57.26 1kj4 s LYS 41 Cb 0.00 -2.10 0.03 0.00 0.00 0.00 0.00 37.83 35.76 1kj4 s LYS 41 CO 0.00 -0.40 0.03 1.67 0.00 0.00 0.00 175.35 176.65 1kj4 s TRP 42 N -2.08 0.07 0.04 1.78 1.48 -1.26 -4.64 118.94 114.33 1kj4 s TRP 42 Ca 0.66 0.13 -0.08 0.00 -1.06 0.00 0.00 56.10 55.76 1kj4 s TRP 42 Cb -0.15 -0.30 -0.05 0.00 -1.16 0.00 0.00 33.47 31.81 1kj4 s TRP 42 CO 0.21 -0.11 0.32 0.15 -4.06 0.00 0.00 176.95 173.46 1kj4 s LYS 43 N 1.25 3.65 0.31 3.25 -0.14 -0.97 -4.76 119.74 122.32 1kj4 s LYS 43 Ca -0.07 0.01 -0.28 0.00 -1.36 0.00 0.00 55.97 54.27 1kj4 s LYS 43 Cb -0.13 -3.04 -0.09 0.00 -1.68 0.00 0.00 37.83 32.88 1kj4 s LYS 43 CO -0.03 0.61 1.07 -2.14 -0.76 0.00 0.00 175.35 174.10 1kj4 s PRO 44 N -1.85 4.54 0.23 -1.68 0.02 -1.26 0.14 135.00 135.15 1kj4 s PRO 44 Ca 0.30 1.69 -0.07 0.00 0.02 0.00 0.00 61.00 62.94 1kj4 s PRO 44 Cb -0.13 -3.03 -0.02 0.00 0.02 0.00 0.00 34.50 31.33 1kj4 s PRO 44 CO 0.17 0.16 0.31 0.15 -0.33 0.00 0.00 177.00 177.46 1kj4 s LYS 45 N -1.69 1.40 -0.16 5.54 1.02 0.10 -4.89 119.74 121.06 1kj4 s LYS 45 Ca 0.47 -1.45 -0.01 0.00 0.02 0.00 0.00 55.97 55.01 1kj4 s LYS 45 Cb -0.29 0.37 0.04 0.00 -0.52 0.00 0.00 37.83 37.44 1kj4 s LYS 45 CO 0.36 -0.53 -0.04 -1.64 -0.92 0.00 0.00 175.35 172.58 1kj4 s MET 46 N -4.05 1.32 -0.02 1.68 -1.94 -1.26 -1.13 119.30 113.90 1kj4 s MET 46 Ca 0.31 -0.43 0.07 0.00 -1.71 0.00 0.00 55.69 53.92 1kj4 s MET 46 Cb 0.03 -1.89 -0.02 0.00 2.01 0.00 0.00 34.83 34.96 1kj4 s MET 46 CO 0.11 -0.42 -0.23 0.96 -0.01 0.00 0.00 175.02 175.43 1kj4 s ILE 47 N 1.68 2.31 0.22 2.53 -4.36 -0.92 -4.96 121.20 117.69 1kj4 s ILE 47 Ca 0.01 -1.06 0.08 0.00 -0.26 0.00 0.00 60.65 59.43 1kj4 s ILE 47 Cb -0.15 -1.84 -0.05 0.00 1.25 0.00 0.00 42.46 41.67 1kj4 s ILE 47 CO -0.08 0.55 -0.15 -0.83 0.24 0.00 0.00 174.94 174.67 1kj4 s GLY 48 N -0.73 1.50 0.00 6.27 0.00 -1.26 -1.87 107.32 111.22 1kj4 s GLY 48 Ca 0.11 -1.69 0.00 0.00 0.00 0.00 0.00 44.72 43.14 1kj4 s GLY 48 CO -0.00 -1.78 0.00 0.61 0.00 0.00 0.00 173.10 171.93 1kj4 n GLY 49 N -0.40 3.37 3.75 0.20 0.00 -0.97 -5.02 105.19 106.13 1kj4 n GLY 49 Ca -0.08 -0.79 -0.41 0.00 0.00 0.00 0.00 46.02 44.74 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 -2.37 2.78 0.00 -0.61 1.01 -1.26 -2.95 121.20 117.80 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 0.13 0.00 0.61 0.00 0.00 0.00 174.94 175.68 1kj4 n GLY 51 N 1.69 0.77 0.00 6.18 0.00 -1.26 -4.97 105.19 107.60 1kj4 n GLY 51 Ca 0.04 0.00 0.00 0.00 0.00 0.00 0.00 46.02 46.06 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 -2.41 -0.59 3.67 -0.02 0.00 -1.15 -5.07 105.19 99.62 1kj4 n GLY 52 Ca 0.00 -2.18 -0.24 0.00 0.00 0.00 0.00 46.02 43.60 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 0.00 2.61 -0.04 1.61 0.40 -1.26 -2.30 117.98 119.00 1kj4 s PHE 53 Ca 0.00 -0.43 -0.07 0.00 -0.60 0.00 0.00 56.93 55.83 1kj4 s PHE 53 Cb 0.00 -1.57 0.01 0.00 0.51 0.00 0.00 43.02 41.97 1kj4 s PHE 53 CO 0.00 0.41 0.17 0.96 0.70 0.00 0.00 175.22 177.47 1kj4 s ILE 54 N -2.49 0.04 -0.26 0.64 -4.36 -0.78 -5.00 121.20 108.98 1kj4 s ILE 54 Ca 0.36 -0.29 -0.18 0.00 -0.26 0.00 0.00 60.65 60.28 1kj4 s ILE 54 Cb -0.01 -0.35 -0.03 0.00 1.25 0.00 0.00 42.46 43.33 1kj4 s ILE 54 CO 0.21 -0.16 0.51 -1.59 0.24 0.00 0.00 174.94 174.15 1kj4 s LYS 55 N -0.55 4.07 0.39 0.37 0.00 -1.26 -2.16 119.74 120.59 1kj4 s LYS 55 Ca -0.06 0.32 0.08 0.00 0.00 0.00 0.00 55.97 56.31 1kj4 s LYS 55 Cb -0.04 -3.65 -0.07 0.00 0.00 0.00 0.00 37.83 34.07 1kj4 s LYS 55 CO 0.01 -0.35 0.00 0.14 0.00 0.00 0.00 175.35 175.16 1kj4 s VAL 56 N 2.29 2.17 -0.11 1.79 -7.23 -0.28 -4.65 120.40 114.38 1kj4 s VAL 56 Ca 0.21 -2.01 -0.04 0.00 -1.81 0.00 0.00 61.98 58.32 1kj4 s VAL 56 Cb -0.16 -2.88 -0.04 0.00 0.56 0.00 0.00 36.38 33.86 1kj4 s VAL 56 CO 0.09 -0.08 0.06 -0.13 -0.31 0.00 0.00 175.10 174.73 1kj4 s ARG 57 N -3.71 3.29 -0.21 4.82 0.52 0.46 -0.72 118.95 123.41 1kj4 s ARG 57 Ca 0.35 -0.30 -0.07 0.00 -0.52 0.00 0.00 55.73 55.18 1kj4 s ARG 57 Cb 0.06 -2.99 -0.04 0.00 0.52 0.00 0.00 34.95 32.50 1kj4 s ARG 57 CO 0.18 0.66 0.06 -1.14 0.02 0.00 0.00 175.30 175.09 1kj4 s GLN 58 N -0.74 3.85 -0.06 3.54 0.74 0.12 -0.47 119.66 126.65 1kj4 s GLN 58 Ca 0.12 -0.40 0.06 0.00 0.05 0.00 0.00 55.36 55.19 1kj4 s GLN 58 Cb -0.12 -3.25 -0.01 0.00 1.10 0.00 0.00 33.01 30.73 1kj4 s GLN 58 CO 0.03 0.11 -0.24 0.71 -0.55 0.00 0.00 175.29 175.35 1kj4 s TYR 59 N 0.82 2.47 0.37 1.67 1.51 -0.03 -2.28 117.35 121.87 1kj4 s TYR 59 Ca 0.03 -0.67 0.08 0.00 -1.01 0.00 0.00 57.07 55.50 1kj4 s TYR 59 Cb -0.14 -1.61 -0.03 0.00 -0.11 0.00 0.00 41.96 40.07 1kj4 s TYR 59 CO 0.02 -0.18 0.27 -0.51 -1.11 0.00 0.00 175.55 174.04 1kj4 s ASP 60 N -0.20 4.99 -1.75 2.29 1.11 -1.26 -0.61 116.67 121.24 1kj4 s ASP 60 Ca -0.02 -0.69 -0.20 0.00 0.18 0.00 0.00 52.55 51.82 1kj4 s ASP 60 Cb -0.13 -0.75 0.18 0.00 1.07 0.00 0.00 42.92 43.28 1kj4 s ASP 60 CO 0.03 -0.44 0.74 0.00 1.18 0.00 0.00 175.17 176.69 1kj4 n GLN 61 N -1.35 -2.61 -3.44 8.23 1.13 -1.16 -4.89 117.38 113.29 1kj4 n GLN 61 Ca -0.01 0.32 -0.38 0.00 -1.94 0.00 0.00 57.00 54.99 1kj4 n GLN 61 Cb 0.61 -5.01 -0.06 0.00 0.11 0.00 0.00 30.24 25.89 1kj4 n GLN 61 CO 0.00 0.00 0.00 0.42 -1.44 0.00 0.00 177.06 176.04 1kj4 s ILE 62 N -3.28 5.00 -0.14 5.09 -1.09 -0.39 -4.79 121.20 121.60 1kj4 s ILE 62 Ca 0.76 0.91 -0.19 0.00 -2.23 0.00 0.00 60.65 59.90 1kj4 s ILE 62 Cb -0.42 -3.75 -0.04 0.00 -1.58 0.00 0.00 42.46 36.67 1kj4 s ILE 62 CO 0.95 0.54 0.53 -2.84 -1.23 0.00 0.00 174.94 172.90 1kj4 s PRO 63 N -0.87 4.30 0.06 2.79 0.02 -1.26 -1.17 135.00 138.87 1kj4 s PRO 63 Ca 0.25 0.52 0.08 0.00 0.02 0.00 0.00 61.00 61.86 1kj4 s PRO 63 Cb -0.17 -3.49 -0.03 0.00 0.02 0.00 0.00 34.50 30.84 1kj4 s PRO 63 CO 0.14 0.02 -0.21 0.08 -0.33 0.00 0.00 177.00 176.70 1kj4 s VAL 64 N 1.05 1.72 -0.65 3.83 1.01 0.17 -4.63 120.40 122.90 1kj4 s VAL 64 Ca 0.27 -1.29 0.04 0.00 0.00 0.00 0.00 61.98 61.01 1kj4 s VAL 64 Cb -0.16 -1.51 0.16 0.00 0.00 0.00 0.00 36.38 34.87 1kj4 s VAL 64 CO 0.11 0.17 0.43 -0.70 0.00 0.00 0.00 175.10 175.11 1kj4 s GLU 65 N -1.33 2.34 -0.27 2.72 2.12 -0.53 -1.02 118.70 122.72 1kj4 s GLU 65 Ca 0.08 -3.13 -0.29 0.00 0.36 0.00 0.00 54.97 51.99 1kj4 s GLU 65 Cb -0.09 -3.41 -0.01 0.00 0.26 0.00 0.00 34.13 30.88 1kj4 s GLU 65 CO 0.02 -1.23 1.43 0.42 -0.54 0.00 0.00 175.26 175.36 1kj4 s ILE 66 N -1.10 3.96 -1.57 -3.70 1.01 -0.66 -2.38 121.20 116.75 1kj4 s ILE 66 Ca 0.22 1.07 -0.11 0.00 0.00 0.00 0.00 60.65 61.84 1kj4 s ILE 66 Cb -0.11 -3.98 0.09 0.00 0.01 0.00 0.00 42.46 38.47 1kj4 s ILE 66 CO -0.11 -0.42 0.68 0.00 0.00 0.00 0.00 174.94 175.09 1kj4 n GLY 68 N -1.66 1.06 3.42 0.00 0.00 -1.24 -5.02 105.19 101.76 1kj4 n GLY 68 Ca -0.07 0.00 -0.39 0.00 0.00 0.00 0.00 46.02 45.56 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 -3.75 3.18 0.15 1.61 4.02 0.96 -5.06 115.29 116.41 1kj4 s HIS 69 Ca 0.00 -0.65 -0.30 0.00 1.02 0.00 0.00 55.06 55.13 1kj4 s HIS 69 Cb 0.00 -2.35 -0.08 0.00 -1.02 0.00 0.00 32.58 29.13 1kj4 s HIS 69 CO 0.00 -0.48 1.27 -1.59 1.02 0.00 0.00 174.74 174.95 1kj4 s LYS 70 N 1.60 4.42 -0.03 1.40 0.00 -1.26 -1.66 119.74 124.21 1kj4 s LYS 70 Ca 0.04 1.95 -0.19 0.00 0.00 0.00 0.00 55.97 57.77 1kj4 s LYS 70 Cb -0.17 -3.25 0.04 0.00 0.00 0.00 0.00 37.83 34.45 1kj4 s LYS 70 CO 0.06 -0.23 0.41 0.00 0.00 0.00 0.00 175.35 175.59 1kj4 s ALA 71 N 0.40 -1.05 -0.03 0.59 0.00 -0.19 -4.80 121.76 116.68 1kj4 s ALA 71 Ca 0.57 0.62 -0.00 0.00 0.00 0.00 0.00 51.96 53.14 1kj4 s ALA 71 Cb -0.34 0.03 0.03 0.00 0.00 0.00 0.00 23.12 22.84 1kj4 s ALA 71 CO 0.35 -0.29 0.03 0.96 0.00 0.00 0.00 175.76 176.80 1kj4 s ILE 72 N -1.24 0.04 0.00 0.00 -4.36 -1.26 0.46 121.20 114.84 1kj4 s ILE 72 Ca -0.12 0.22 0.00 0.00 -0.26 0.00 0.00 60.65 60.48 1kj4 s ILE 72 Cb -0.04 -0.20 0.00 0.00 1.25 0.00 0.00 42.46 43.47 1kj4 s ILE 72 CO 0.06 0.14 0.00 0.61 0.24 0.00 0.00 174.94 175.99 1kj4 n GLY 73 N 4.53 2.37 3.72 6.27 0.00 -0.32 -4.83 105.19 116.92 1kj4 n GLY 73 Ca -0.20 -0.51 -0.40 0.00 0.00 0.00 0.00 46.02 44.91 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 -1.67 4.99 -0.09 2.61 2.01 -1.26 -1.26 115.64 120.97 1kj4 s THR 74 Ca 0.00 1.62 0.04 0.00 0.31 0.00 0.00 61.69 63.66 1kj4 s THR 74 Cb 0.00 -4.12 0.00 0.00 0.01 0.00 0.00 72.50 68.39 1kj4 s THR 74 CO 0.00 0.23 -0.22 -0.69 -0.69 0.00 0.00 174.62 173.25 1kj4 s VAL 75 N 0.83 1.89 -0.13 3.82 1.01 0.22 -4.44 120.40 123.59 1kj4 s VAL 75 Ca 0.42 -0.93 -0.04 0.00 0.00 0.00 0.00 61.98 61.43 1kj4 s VAL 75 Cb -0.19 -1.64 -0.03 0.00 0.00 0.00 0.00 36.38 34.52 1kj4 s VAL 75 CO 0.21 0.52 -0.01 -0.76 0.00 0.00 0.00 175.10 175.06 1kj4 s LEU 76 N 0.31 3.45 -0.05 3.92 1.02 0.55 -0.85 118.68 127.03 1kj4 s LEU 76 Ca -0.16 -0.00 -0.01 0.00 0.02 0.00 0.00 54.13 53.98 1kj4 s LEU 76 Cb -0.17 -1.82 -0.04 0.00 0.02 0.00 0.00 46.19 44.19 1kj4 s LEU 76 CO 0.07 0.24 0.03 -0.69 0.02 0.00 0.00 176.35 176.03 1kj4 s VAL 77 N -0.07 4.47 -1.21 -1.59 1.01 0.38 -0.66 120.40 122.73 1kj4 s VAL 77 Ca 0.03 -0.32 0.00 0.00 0.00 0.00 0.00 61.98 61.69 1kj4 s VAL 77 Cb -0.13 -2.95 0.00 0.00 0.00 0.00 0.00 36.38 33.30 1kj4 s VAL 77 CO 0.02 0.50 0.00 0.61 0.00 0.00 0.00 175.10 176.23 1kj4 n GLY 78 N 1.75 -1.46 2.11 4.51 0.00 -0.52 -0.40 105.19 111.17 1kj4 n GLY 78 Ca -0.17 -1.04 -0.03 0.00 0.00 0.00 0.00 46.02 44.78 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 -0.17 0.73 -2.99 1.61 -0.04 -1.26 -3.12 135.00 129.76 1kj4 n PRO 79 Ca 0.00 -0.29 -0.39 0.00 -0.04 0.00 0.00 63.50 62.78 1kj4 n PRO 79 Cb 0.00 -1.57 -0.06 0.00 -0.04 0.00 0.00 33.50 31.83 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 1.77 4.38 -1.04 0.52 -1.32 -1.26 -4.93 115.64 113.76 1kj4 s THR 80 Ca 0.19 1.67 0.13 0.00 -1.21 0.00 0.00 61.69 62.48 1kj4 s THR 80 Cb 0.09 -4.12 0.12 0.00 -1.51 0.00 0.00 72.50 67.08 1kj4 s THR 80 CO 0.00 0.50 1.41 -0.81 -2.21 0.00 0.00 174.62 173.51 1kj4 n PRO 81 N 1.53 0.02 -3.67 7.08 -0.04 -1.26 -4.67 135.00 133.98 1kj4 n PRO 81 Ca -0.05 0.27 -0.10 0.00 -0.04 0.00 0.00 63.50 63.57 1kj4 n PRO 81 Cb 0.49 -1.50 -0.05 0.00 -0.04 0.00 0.00 33.50 32.40 1kj4 n PRO 81 CO 0.00 0.00 0.00 0.14 -0.04 0.00 0.00 175.50 175.60 1kj4 s VAL 82 N -2.96 0.07 -0.14 0.52 -7.23 -1.26 -5.10 120.40 104.29 1kj4 s VAL 82 Ca 0.07 -0.67 -0.24 0.00 -1.81 0.00 0.00 61.98 59.33 1kj4 s VAL 82 Cb 0.09 -1.23 -0.02 0.00 0.56 0.00 0.00 36.38 35.77 1kj4 s VAL 82 CO 0.23 -0.33 0.76 0.20 -0.31 0.00 0.00 175.10 175.65 1kj4 s ASN 83 N -2.82 6.92 -0.11 4.85 0.01 -1.26 -4.54 114.94 117.99 1kj4 s ASN 83 Ca 0.04 1.12 0.03 0.00 -0.71 0.00 0.00 52.86 53.34 1kj4 s ASN 83 Cb 0.02 -2.42 -0.00 0.00 0.41 0.00 0.00 41.25 39.25 1kj4 s ASN 83 CO -0.11 -0.30 -0.21 -0.63 -1.51 0.00 0.00 177.10 174.35 1kj4 s ILE 84 N 1.71 2.34 -0.37 0.60 1.01 0.27 0.62 121.20 127.39 1kj4 s ILE 84 Ca 0.37 -0.92 -0.10 0.00 0.00 0.00 0.00 60.65 60.00 1kj4 s ILE 84 Cb -0.17 -1.92 0.03 0.00 0.01 0.00 0.00 42.46 40.41 1kj4 s ILE 84 CO 0.14 0.55 0.18 -0.63 0.00 0.00 0.00 174.94 175.18 1kj4 s ILE 85 N 0.31 4.38 0.86 2.92 1.01 -0.52 -1.46 121.20 128.70 1kj4 s ILE 85 Ca -0.16 -0.95 -0.09 0.00 0.00 0.00 0.00 60.65 59.46 1kj4 s ILE 85 Cb -0.17 -3.46 0.18 0.00 0.01 0.00 0.00 42.46 39.02 1kj4 s ILE 85 CO 0.08 -0.23 1.18 -0.83 0.00 0.00 0.00 174.94 175.14 1kj4 s GLY 86 N 1.52 1.78 0.34 6.18 0.00 -0.88 -1.74 107.32 114.53 1kj4 s GLY 86 Ca 0.01 -1.55 0.07 0.00 0.00 0.00 0.00 44.72 43.25 1kj4 s GLY 86 CO 0.06 -0.84 1.88 3.21 0.00 0.00 0.00 173.10 177.41 1kj4 h ARG 87 N -1.16 0.74 -0.98 2.90 3.08 -1.14 -1.74 114.38 116.08 1kj4 h ARG 87 Ca -0.40 -0.04 0.20 0.00 0.07 0.00 0.00 59.98 59.81 1kj4 h ARG 87 Cb 1.24 -0.17 -0.09 0.00 0.08 0.00 0.00 29.97 31.03 1kj4 h ARG 87 CO 0.36 0.49 0.62 -2.95 -1.07 0.00 0.00 179.97 177.41 1kj4 h ASN 88 N 0.76 0.66 0.28 7.04 -1.07 -1.76 -1.54 115.58 119.95 1kj4 h ASN 88 Ca 0.43 0.08 -0.33 0.00 0.07 0.00 0.00 56.30 56.55 1kj4 h ASN 88 Cb 0.58 -0.04 -0.05 0.00 -2.07 0.00 0.00 38.32 36.75 1kj4 h ASN 88 CO -0.19 0.24 -1.95 0.18 0.07 0.00 0.00 177.43 175.77 1kj4 n LEU 89 N -4.68 1.27 -0.22 6.14 4.32 -0.83 -4.18 117.00 118.82 1kj4 n LEU 89 Ca 0.22 0.25 -0.02 0.00 -0.02 0.00 0.00 56.01 56.45 1kj4 n LEU 89 Cb 0.63 -0.14 0.09 0.00 -1.62 0.00 0.00 43.42 42.38 1kj4 n LEU 89 CO 0.24 0.55 1.07 -0.07 -1.22 0.00 0.00 177.39 177.96 1kj4 h LEU 90 N 0.02 0.49 -1.83 2.23 3.38 -0.47 -0.51 115.31 118.61 1kj4 h LEU 90 Ca -0.39 0.03 -0.01 0.00 0.09 0.00 0.00 57.88 57.61 1kj4 h LEU 90 Cb 2.05 -0.06 -0.00 0.00 0.09 0.00 0.00 40.66 42.74 1kj4 h LEU 90 CO 0.06 0.32 -0.01 0.71 0.09 0.00 0.00 178.44 179.61 1kj4 h THR 91 N 0.63 1.05 -0.52 0.22 1.35 -1.50 -2.03 112.91 112.10 1kj4 h THR 91 Ca 0.29 -0.21 -0.06 0.00 -0.55 0.00 0.00 66.41 65.89 1kj4 h THR 91 Cb 0.20 1.01 -0.02 0.00 -1.73 0.00 0.00 68.15 67.61 1kj4 h THR 91 CO -0.19 0.07 0.10 1.56 -0.25 0.00 0.00 175.52 176.80 1kj4 h GLN 92 N 0.09 0.81 -0.56 4.72 4.20 -1.25 -0.49 115.11 122.63 1kj4 h GLN 92 Ca 0.02 -0.18 0.00 0.00 0.06 0.00 0.00 58.65 58.56 1kj4 h GLN 92 Cb 0.08 -0.12 0.00 0.00 0.30 0.00 0.00 27.48 27.75 1kj4 h GLN 92 CO 0.00 0.76 0.00 0.44 -0.67 0.00 0.00 178.83 179.36 1kj4 n ILE 93 N -4.26 1.02 -2.95 2.54 -5.35 -0.81 -4.95 119.36 104.60 1kj4 n ILE 93 Ca 0.03 -0.73 -0.07 0.00 -0.27 0.00 0.00 62.75 61.71 1kj4 n ILE 93 Cb 0.24 0.10 0.01 0.00 -1.74 0.00 0.00 39.64 38.25 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 0.99 -1.25 3.57 3.28 0.00 -0.19 -5.03 105.19 106.56 1kj4 n GLY 94 Ca 0.17 1.04 -0.31 0.00 0.00 0.00 0.00 46.02 46.92 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 -1.11 0.09 -0.19 0.00 -4.23 -1.26 -4.77 115.64 104.17 1kj4 s THR 96 Ca 0.19 -0.73 -0.15 0.00 -1.18 0.00 0.00 61.69 59.82 1kj4 s THR 96 Cb -0.11 -0.89 -0.04 0.00 1.34 0.00 0.00 72.50 72.80 1kj4 s THR 96 CO 0.11 -0.40 0.35 -0.76 -0.54 0.00 0.00 174.62 173.37 1kj4 s LEU 97 N -1.99 4.18 -0.24 4.79 1.43 -1.26 -5.07 118.68 120.53 1kj4 s LEU 97 Ca -0.06 0.49 -0.01 0.00 -1.03 0.00 0.00 54.13 53.52 1kj4 s LEU 97 Cb -0.01 -2.44 0.07 0.00 0.03 0.00 0.00 46.19 43.83 1kj4 s LEU 97 CO -0.03 -0.01 0.03 0.20 0.23 0.00 0.00 176.35 176.78 1kj4 s ASN 98 N 0.85 3.45 0.00 2.29 -0.87 -1.26 -5.30 114.94 114.10 1kj4 s ASN 98 Ca 0.18 -1.13 0.00 0.00 -1.57 0.00 0.00 52.86 50.33 1kj4 s ASN 98 Cb -0.14 -0.81 0.00 0.00 -0.02 0.00 0.00 41.25 40.28 1kj4 s ASN 98 CO 0.06 -0.32 0.16 2.22 -2.57 0.00 0.00 177.10 176.66