#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kj3 s GLN 2 N 0.00 3.50 -0.10 0.38 -0.21 -1.26 -4.84 119.66 117.13 1kj3 s GLN 2 Ca 0.00 -0.34 0.04 0.00 0.02 0.00 0.00 55.36 55.08 1kj3 s GLN 2 Cb 0.00 -2.96 -0.00 0.00 1.00 0.00 0.00 33.01 31.04 1kj3 s GLN 2 CO 0.00 0.55 -0.24 0.15 -2.12 0.00 0.00 175.29 173.63 1kj3 s LYS 3 N -2.66 3.01 -0.01 2.91 1.02 0.70 -4.93 119.74 119.78 1kj3 s LYS 3 Ca 0.37 -0.88 -0.30 0.00 0.02 0.00 0.00 55.97 55.18 1kj3 s LYS 3 Cb -0.12 -2.29 -0.04 0.00 -0.52 0.00 0.00 37.83 34.86 1kj3 s LYS 3 CO 0.27 0.20 1.11 0.99 -0.92 0.00 0.00 175.35 177.00 1kj3 s THR 4 N 0.30 4.43 0.30 2.17 2.01 -1.26 -2.27 115.64 121.33 1kj3 s THR 4 Ca -0.18 1.74 -0.30 0.00 0.31 0.00 0.00 61.69 63.27 1kj3 s THR 4 Cb -0.18 -4.12 -0.12 0.00 0.01 0.00 0.00 72.50 68.10 1kj3 s THR 4 CO 0.09 0.08 1.59 -0.81 -0.69 0.00 0.00 174.62 174.87 1kj3 n PRO 5 N 4.43 2.70 -4.03 4.92 -0.04 -1.26 -4.54 135.00 137.18 1kj3 n PRO 5 Ca 0.09 0.96 -0.36 0.00 -0.04 0.00 0.00 63.50 64.15 1kj3 n PRO 5 Cb 0.48 -2.74 -0.08 0.00 -0.04 0.00 0.00 33.50 31.12 1kj3 n PRO 5 CO 0.00 0.00 0.00 -0.65 -0.04 0.00 0.00 175.50 174.81 1kj3 s GLN 6 N -0.69 3.48 0.02 0.54 -1.52 0.38 -4.95 119.66 116.91 1kj3 s GLN 6 Ca 0.63 -0.26 0.05 0.00 -1.95 0.00 0.00 55.36 53.83 1kj3 s GLN 6 Cb -0.49 -3.10 -0.02 0.00 -0.22 0.00 0.00 33.01 29.18 1kj3 s GLN 6 CO 0.50 0.62 -0.15 0.42 -0.25 0.00 0.00 175.29 176.44 1kj3 s ILE 7 N -0.60 1.15 -0.04 1.08 1.01 -1.26 -1.68 121.20 120.86 1kj3 s ILE 7 Ca 0.12 -0.87 0.02 0.00 0.00 0.00 0.00 60.65 59.92 1kj3 s ILE 7 Cb -0.12 -1.01 0.01 0.00 0.01 0.00 0.00 42.46 41.35 1kj3 s ILE 7 CO 0.02 0.13 -0.10 -1.10 0.00 0.00 0.00 174.94 173.90 1kj3 s GLN 8 N -0.85 1.13 -0.13 2.79 -0.21 -0.66 -4.98 119.66 116.75 1kj3 s GLN 8 Ca 0.03 -0.32 0.03 0.00 0.02 0.00 0.00 55.36 55.12 1kj3 s GLN 8 Cb -0.07 -1.03 0.01 0.00 1.00 0.00 0.00 33.01 32.92 1kj3 s GLN 8 CO 0.01 0.08 -0.21 0.08 -2.12 0.00 0.00 175.29 173.13 1kj3 s VAL 9 N 0.37 1.97 0.04 1.09 1.01 -1.26 -0.39 120.40 123.22 1kj3 s VAL 9 Ca -0.06 -0.93 -0.28 0.00 0.00 0.00 0.00 61.98 60.71 1kj3 s VAL 9 Cb -0.11 -1.74 0.09 0.00 0.00 0.00 0.00 36.38 34.62 1kj3 s VAL 9 CO 0.01 0.53 0.96 -0.72 0.00 0.00 0.00 175.10 175.89 1kj3 s TYR 10 N 0.80 -0.23 0.26 5.22 -0.85 -0.86 -4.46 117.35 117.23 1kj3 s TYR 10 Ca -0.08 0.04 -0.03 0.00 -0.52 0.00 0.00 57.07 56.47 1kj3 s TYR 10 Cb -0.16 0.58 -0.05 0.00 0.38 0.00 0.00 41.96 42.71 1kj3 s TYR 10 CO -0.01 -0.62 0.50 -1.54 -1.52 0.00 0.00 175.55 172.36 1kj3 s SER 11 N -2.68 6.42 0.10 -0.18 1.04 -1.26 0.22 113.70 117.36 1kj3 s SER 11 Ca 0.09 0.59 -0.17 0.00 0.48 0.00 0.00 55.95 56.94 1kj3 s SER 11 Cb -0.01 -2.09 -0.06 0.00 0.10 0.00 0.00 66.02 63.96 1kj3 s SER 11 CO -0.04 -0.15 1.52 -0.09 0.98 0.00 0.00 173.24 175.46 1kj3 h ARG 12 N 1.74 0.58 -6.18 4.02 2.43 -1.38 -3.44 114.38 112.14 1kj3 h ARG 12 Ca -0.48 -0.20 -0.55 0.00 -0.81 0.00 0.00 59.98 57.94 1kj3 h ARG 12 Cb 1.19 -0.04 -0.09 0.00 -0.42 0.00 0.00 29.97 30.61 1kj3 h ARG 12 CO 0.66 0.74 -0.61 -1.01 -1.51 0.00 0.00 179.97 178.24 1kj3 s HIS 13 N -4.88 2.74 0.14 2.20 3.76 -1.26 -5.05 115.29 112.94 1kj3 s HIS 13 Ca -0.13 -0.24 -0.31 0.00 -0.15 0.00 0.00 55.06 54.22 1kj3 s HIS 13 Cb 0.09 -1.30 -0.11 0.00 1.11 0.00 0.00 32.58 32.36 1kj3 s HIS 13 CO 0.78 0.56 1.83 -2.14 -0.85 0.00 0.00 174.74 174.91 1kj3 s PRO 14 N -3.73 4.13 0.21 8.40 0.02 -1.26 -4.88 135.00 137.89 1kj3 s PRO 14 Ca 0.33 2.62 -0.31 0.00 0.02 0.00 0.00 61.00 63.66 1kj3 s PRO 14 Cb -0.06 -3.49 -0.11 0.00 0.02 0.00 0.00 34.50 30.86 1kj3 s PRO 14 CO 0.21 -0.84 1.60 -1.25 -0.33 0.00 0.00 177.00 176.39 1kj3 s PRO 15 N 2.45 4.18 -0.04 5.54 0.04 -1.26 -5.03 135.00 140.88 1kj3 s PRO 15 Ca 0.80 2.46 0.00 0.00 0.04 0.00 0.00 61.00 64.30 1kj3 s PRO 15 Cb -0.47 -3.10 0.02 0.00 0.04 0.00 0.00 34.50 30.99 1kj3 s PRO 15 CO 0.36 -0.63 -0.02 -1.21 0.04 0.00 0.00 177.00 175.54 1kj3 s GLU 16 N 0.70 0.57 0.07 4.56 2.02 -1.26 -5.11 118.70 120.23 1kj3 s GLU 16 Ca 0.69 0.01 -0.30 0.00 0.02 0.00 0.00 54.97 55.39 1kj3 s GLU 16 Cb -0.46 -0.72 -0.09 0.00 0.10 0.00 0.00 34.13 32.97 1kj3 s GLU 16 CO 0.36 -0.14 1.84 -0.80 0.02 0.00 0.00 175.26 176.53 1kj3 s ASN 17 N 1.16 6.48 0.00 -0.19 0.01 -1.26 -2.14 114.94 119.00 1kj3 s ASN 17 Ca -0.08 2.64 0.00 0.00 -0.71 0.00 0.00 52.86 54.71 1kj3 s ASN 17 Cb -0.14 -2.55 0.00 0.00 0.41 0.00 0.00 41.25 38.97 1kj3 s ASN 17 CO -0.02 -1.00 0.00 0.61 -1.51 0.00 0.00 177.10 175.19 1kj3 n GLY 18 N 4.30 0.60 3.06 0.66 0.00 -0.17 -4.99 105.19 108.65 1kj3 n GLY 18 Ca 0.18 -0.15 -0.32 0.00 0.00 0.00 0.00 46.02 45.74 1kj3 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kj3 s LYS 19 N -0.46 2.48 0.29 1.61 2.20 -0.91 -5.02 119.74 119.93 1kj3 s LYS 19 Ca 0.00 -0.86 -0.27 0.00 -0.36 0.00 0.00 55.97 54.47 1kj3 s LYS 19 Cb 0.00 -2.49 -0.14 0.00 -1.51 0.00 0.00 37.83 33.69 1kj3 s LYS 19 CO 0.00 -0.33 0.85 -2.30 -0.36 0.00 0.00 175.35 173.21 1kj3 n PRO 20 N 4.64 0.96 -0.99 4.03 -0.02 -1.26 -4.31 135.00 138.05 1kj3 n PRO 20 Ca -0.17 0.34 0.00 0.00 -2.02 0.00 0.00 63.50 61.64 1kj3 n PRO 20 Cb 0.48 -1.62 0.00 0.00 -0.02 0.00 0.00 33.50 32.34 1kj3 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1kj3 n ASN 21 N 1.38 0.00 -4.05 2.55 2.85 0.25 -4.96 115.26 113.28 1kj3 n ASN 21 Ca 0.12 -0.69 -0.25 0.00 -0.11 0.00 0.00 54.58 53.64 1kj3 n ASN 21 Cb 0.31 0.00 -0.16 0.00 1.24 0.00 0.00 39.78 41.17 1kj3 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1kj3 s ILE 22 N -2.45 1.21 -0.19 -1.44 -1.09 -1.26 -1.84 121.20 114.13 1kj3 s ILE 22 Ca 0.00 -0.54 -0.09 0.00 -2.23 0.00 0.00 60.65 57.79 1kj3 s ILE 22 Cb 0.00 -1.08 -0.05 0.00 -1.58 0.00 0.00 42.46 39.75 1kj3 s ILE 22 CO 0.00 0.37 0.12 -0.22 -1.23 0.00 0.00 174.94 173.98 1kj3 s LEU 23 N 0.50 4.17 0.08 2.97 2.96 0.06 -0.88 118.68 128.54 1kj3 s LEU 23 Ca -0.12 0.23 0.06 0.00 -0.22 0.00 0.00 54.13 54.08 1kj3 s LEU 23 Cb -0.15 -2.07 -0.04 0.00 0.50 0.00 0.00 46.19 44.43 1kj3 s LEU 23 CO 0.04 0.20 -0.08 0.20 -1.32 0.00 0.00 176.35 175.38 1kj3 s ASN 24 N 0.26 4.50 -0.30 3.68 0.01 0.13 -1.39 114.94 121.83 1kj3 s ASN 24 Ca 0.08 -0.31 0.01 0.00 -0.71 0.00 0.00 52.86 51.93 1kj3 s ASN 24 Cb -0.11 -0.92 0.09 0.00 0.41 0.00 0.00 41.25 40.71 1kj3 s ASN 24 CO -0.01 0.20 0.05 0.00 -1.51 0.00 0.00 177.10 175.82 1kj3 s TYR 26 N 1.35 3.22 -0.25 0.00 5.04 0.47 -1.08 117.35 126.10 1kj3 s TYR 26 Ca 0.06 -0.27 -0.05 0.00 -2.44 0.00 0.00 57.07 54.37 1kj3 s TYR 26 Cb -0.18 -2.60 0.00 0.00 0.35 0.00 0.00 41.96 39.52 1kj3 s TYR 26 CO -0.15 -0.47 0.00 0.08 -1.34 0.00 0.00 175.55 173.67 1kj3 s VAL 27 N 1.84 3.57 0.39 3.14 1.01 -0.55 -1.66 120.40 128.14 1kj3 s VAL 27 Ca 0.08 -0.61 0.04 0.00 0.00 0.00 0.00 61.98 61.49 1kj3 s VAL 27 Cb -0.18 -2.73 -0.03 0.00 0.00 0.00 0.00 36.38 33.45 1kj3 s VAL 27 CO 0.11 0.27 0.13 0.42 0.00 0.00 0.00 175.10 176.03 1kj3 s THR 28 N 1.47 0.63 -1.54 3.92 -4.23 -0.68 -0.74 115.64 114.47 1kj3 s THR 28 Ca 0.04 -2.00 0.00 0.00 -1.18 0.00 0.00 61.69 58.55 1kj3 s THR 28 Cb -0.16 -2.40 0.00 0.00 1.34 0.00 0.00 72.50 71.28 1kj3 s THR 28 CO -0.01 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.07 1kj3 n GLN 29 N -0.86 -1.86 -4.31 3.99 1.13 -1.01 -0.47 117.38 113.99 1kj3 n GLN 29 Ca -0.05 0.87 -0.23 0.00 -1.94 0.00 0.00 57.00 55.65 1kj3 n GLN 29 Cb 0.65 -5.50 -0.08 0.00 0.11 0.00 0.00 30.24 25.42 1kj3 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1kj3 s PHE 30 N -2.87 2.65 -0.29 1.08 -0.71 -1.19 -4.06 117.98 112.59 1kj3 s PHE 30 Ca 0.00 -0.23 -0.16 0.00 -1.04 0.00 0.00 56.93 55.50 1kj3 s PHE 30 Cb 0.00 -1.17 0.13 0.00 -1.21 0.00 0.00 43.02 40.77 1kj3 s PHE 30 CO 0.00 0.63 0.88 -1.58 -1.34 0.00 0.00 175.22 173.81 1kj3 s HIS 31 N -2.33 -0.76 0.96 3.49 2.46 -0.96 -1.33 115.29 116.82 1kj3 s HIS 31 Ca 0.31 1.48 -0.12 0.00 0.47 0.00 0.00 55.06 57.20 1kj3 s HIS 31 Cb -0.06 0.46 0.17 0.00 -0.13 0.00 0.00 32.58 33.01 1kj3 s HIS 31 CO 0.19 -0.38 1.11 -1.25 -2.47 0.00 0.00 174.74 171.95 1kj3 s PRO 32 N 1.63 0.72 0.51 2.88 0.04 -1.26 -0.21 135.00 139.31 1kj3 s PRO 32 Ca -0.08 0.39 0.20 0.00 0.04 0.00 0.00 61.00 61.55 1kj3 s PRO 32 Cb -0.05 -1.78 1.32 0.00 0.04 0.00 0.00 34.50 34.03 1kj3 s PRO 32 CO -0.17 -2.50 2.10 -1.00 0.04 0.00 0.00 177.00 175.47 1kj3 h PRO 33 N -1.72 0.00 -6.45 0.56 0.13 -1.99 -3.43 132.00 119.10 1kj3 h PRO 33 Ca -0.53 0.00 -0.53 0.00 -0.87 0.00 0.00 66.00 64.07 1kj3 h PRO 33 Cb 1.33 0.00 0.02 0.00 0.13 0.00 0.00 31.00 32.48 1kj3 h PRO 33 CO 0.60 0.09 0.99 -1.58 -0.23 0.00 0.00 178.00 177.87 1kj3 s HIS 34 N -4.65 2.46 0.03 1.56 2.46 -1.26 -4.98 115.29 110.91 1kj3 s HIS 34 Ca -0.04 0.36 -0.17 0.00 0.47 0.00 0.00 55.06 55.68 1kj3 s HIS 34 Cb 0.15 -3.94 0.03 0.00 -0.13 0.00 0.00 32.58 28.69 1kj3 s HIS 34 CO 0.64 -3.76 0.38 -1.50 -2.47 0.00 0.00 174.74 168.02 1kj3 s ILE 35 N 2.60 0.06 -0.14 0.89 2.07 -1.26 -4.71 121.20 120.71 1kj3 s ILE 35 Ca 0.73 -0.49 0.00 0.00 -1.41 0.00 0.00 60.65 59.48 1kj3 s ILE 35 Cb -0.39 -0.87 0.02 0.00 0.13 0.00 0.00 42.46 41.35 1kj3 s ILE 35 CO 0.32 -0.27 -0.13 -0.70 -1.91 0.00 0.00 174.94 172.25 1kj3 s GLU 36 N -2.16 2.14 -0.14 3.50 2.12 -0.85 -5.00 118.70 118.31 1kj3 s GLU 36 Ca -0.07 -0.50 0.02 0.00 0.36 0.00 0.00 54.97 54.78 1kj3 s GLU 36 Cb -0.02 -1.99 0.01 0.00 0.26 0.00 0.00 34.13 32.39 1kj3 s GLU 36 CO -0.00 -0.24 -0.20 0.42 -0.54 0.00 0.00 175.26 174.70 1kj3 s ILE 37 N 1.51 1.93 0.06 -3.70 1.01 -1.26 -0.24 121.20 120.51 1kj3 s ILE 37 Ca 0.05 -0.89 0.08 0.00 0.00 0.00 0.00 60.65 59.88 1kj3 s ILE 37 Cb -0.13 -1.72 -0.03 0.00 0.01 0.00 0.00 42.46 40.59 1kj3 s ILE 37 CO -0.10 0.52 -0.21 -1.10 0.00 0.00 0.00 174.94 174.06 1kj3 s GLN 38 N 0.95 1.30 -0.14 2.79 -0.21 0.05 -4.98 119.66 119.41 1kj3 s GLN 38 Ca -0.05 -1.00 -0.03 0.00 0.02 0.00 0.00 55.36 54.30 1kj3 s GLN 38 Cb -0.15 -1.46 -0.03 0.00 1.00 0.00 0.00 33.01 32.38 1kj3 s GLN 38 CO -0.04 0.36 -0.06 -1.64 -2.12 0.00 0.00 175.29 171.80 1kj3 s MET 39 N -1.40 3.56 -0.06 2.91 -1.94 -1.26 -0.41 119.30 120.70 1kj3 s MET 39 Ca 0.07 -0.55 0.02 0.00 -1.71 0.00 0.00 55.69 53.52 1kj3 s MET 39 Cb -0.09 -2.84 -0.03 0.00 2.01 0.00 0.00 34.83 33.88 1kj3 s MET 39 CO 0.03 0.27 -0.12 -0.51 -0.01 0.00 0.00 175.02 174.68 1kj3 s LEU 40 N 0.28 2.88 -0.27 -0.03 1.43 0.55 0.14 118.68 123.65 1kj3 s LEU 40 Ca -0.04 -0.14 0.02 0.00 -1.03 0.00 0.00 54.13 52.93 1kj3 s LEU 40 Cb -0.14 -1.60 0.06 0.00 0.03 0.00 0.00 46.19 44.53 1kj3 s LEU 40 CO 0.03 0.34 -0.08 -0.75 0.23 0.00 0.00 176.35 176.12 1kj3 s LYS 41 N -0.68 2.21 -1.38 1.70 2.20 0.16 -1.60 119.74 122.36 1kj3 s LYS 41 Ca 0.10 -1.38 -0.08 0.00 -0.36 0.00 0.00 55.97 54.25 1kj3 s LYS 41 Cb -0.11 -2.95 0.03 0.00 -1.51 0.00 0.00 37.83 33.28 1kj3 s LYS 41 CO 0.01 -0.61 1.08 0.09 -0.36 0.00 0.00 175.35 175.57 1kj3 n ASN 42 N 4.44 -5.05 0.00 1.43 3.02 0.16 -1.68 115.26 117.58 1kj3 n ASN 42 Ca -0.13 -0.63 0.00 0.00 -0.03 0.00 0.00 54.58 53.79 1kj3 n ASN 42 Cb 0.42 -4.69 0.00 0.00 -0.61 0.00 0.00 39.78 34.90 1kj3 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kj3 n GLY 43 N -1.79 2.62 3.70 7.41 0.00 -1.26 -5.01 105.19 110.86 1kj3 n GLY 43 Ca -0.04 0.00 -0.35 0.00 0.00 0.00 0.00 46.02 45.63 1kj3 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kj3 s LYS 44 N -0.15 3.88 0.35 1.61 2.20 -0.67 -5.01 119.74 121.95 1kj3 s LYS 44 Ca 0.00 -0.28 -0.27 0.00 -0.36 0.00 0.00 55.97 55.06 1kj3 s LYS 44 Cb 0.00 -3.24 -0.12 0.00 -1.51 0.00 0.00 37.83 32.96 1kj3 s LYS 44 CO 0.00 0.39 1.20 1.63 -0.36 0.00 0.00 175.35 178.22 1kj3 n LYS 45 N 3.18 1.86 -3.59 4.03 5.02 -1.26 0.40 118.16 127.80 1kj3 n LYS 45 Ca -0.17 0.66 -0.36 0.00 -2.02 0.00 0.00 58.31 56.41 1kj3 n LYS 45 Cb 0.53 -2.21 -0.08 0.00 -0.02 0.00 0.00 35.03 33.24 1kj3 n LYS 45 CO 0.00 0.00 0.00 0.42 -0.52 0.00 0.00 177.40 177.30 1kj3 s ILE 46 N -1.12 5.33 -0.04 -0.18 1.01 0.12 -4.77 121.20 121.55 1kj3 s ILE 46 Ca 0.58 0.38 -0.22 0.00 0.00 0.00 0.00 60.65 61.39 1kj3 s ILE 46 Cb -0.58 -3.57 -0.16 0.00 0.01 0.00 0.00 42.46 38.16 1kj3 s ILE 46 CO 0.61 0.37 0.93 1.55 0.00 0.00 0.00 174.94 178.39 1kj3 h PRO 47 N 7.03 -0.23 -5.89 2.79 0.13 -1.94 -3.42 132.00 130.48 1kj3 h PRO 47 Ca -0.39 0.02 -0.61 0.00 -0.87 0.00 0.00 66.00 64.14 1kj3 h PRO 47 Cb 1.16 0.05 -0.11 0.00 0.13 0.00 0.00 31.00 32.23 1kj3 h PRO 47 CO 0.72 0.19 1.20 0.21 -0.23 0.00 0.00 178.00 180.09 1kj3 s LYS 48 N -3.60 3.47 -0.26 0.86 2.20 -1.26 -4.95 119.74 116.19 1kj3 s LYS 48 Ca -0.13 -1.05 0.02 0.00 -0.36 0.00 0.00 55.97 54.45 1kj3 s LYS 48 Cb 0.01 -4.94 0.07 0.00 -1.51 0.00 0.00 37.83 31.45 1kj3 s LYS 48 CO 0.49 -2.08 -0.04 0.08 -0.36 0.00 0.00 175.35 173.44 1kj3 s VAL 49 N 4.60 1.77 0.44 4.02 1.01 -1.26 -4.56 120.40 126.42 1kj3 s VAL 49 Ca 0.39 -1.52 -0.23 0.00 0.00 0.00 0.00 61.98 60.62 1kj3 s VAL 49 Cb -0.04 -2.05 -0.08 0.00 0.00 0.00 0.00 36.38 34.20 1kj3 s VAL 49 CO -0.03 -0.21 1.08 -1.61 0.00 0.00 0.00 175.10 174.33 1kj3 s GLU 50 N 1.26 3.96 -0.05 2.72 2.02 -0.15 -4.85 118.70 123.60 1kj3 s GLU 50 Ca -0.03 1.56 0.06 0.00 0.02 0.00 0.00 54.97 56.58 1kj3 s GLU 50 Cb -0.19 -2.40 -0.01 0.00 0.10 0.00 0.00 34.13 31.63 1kj3 s GLU 50 CO -0.08 -0.33 -0.24 -1.64 0.02 0.00 0.00 175.26 172.99 1kj3 s MET 51 N -2.72 2.43 0.85 1.61 -1.94 -1.26 -1.21 119.30 117.06 1kj3 s MET 51 Ca 0.62 -0.88 -0.12 0.00 -1.71 0.00 0.00 55.69 53.59 1kj3 s MET 51 Cb -0.23 -2.09 0.13 0.00 2.01 0.00 0.00 34.83 34.65 1kj3 s MET 51 CO 0.28 0.39 1.21 -1.54 -0.01 0.00 0.00 175.02 175.35 1kj3 s SER 52 N -0.20 3.94 0.68 3.03 1.04 0.64 -5.00 113.70 117.83 1kj3 s SER 52 Ca -0.02 0.44 -0.15 0.00 0.48 0.00 0.00 55.95 56.70 1kj3 s SER 52 Cb -0.13 -0.75 0.01 0.00 0.10 0.00 0.00 66.02 65.25 1kj3 s SER 52 CO 0.03 -2.22 1.15 -1.81 0.98 0.00 0.00 173.24 171.37 1kj3 s ASP 53 N -4.72 4.75 0.11 7.02 1.01 -1.26 -4.70 116.67 118.88 1kj3 s ASP 53 Ca 0.67 2.15 -0.13 0.00 0.71 0.00 0.00 52.55 55.95 1kj3 s ASP 53 Cb -0.07 -2.57 -0.06 0.00 1.01 0.00 0.00 42.92 41.22 1kj3 s ASP 53 CO 0.50 -1.88 0.49 -0.32 0.21 0.00 0.00 175.17 174.17 1kj3 s MET 54 N -3.99 3.92 0.19 8.23 1.75 -1.26 -4.70 119.30 123.43 1kj3 s MET 54 Ca 0.70 0.40 0.01 0.00 -1.25 0.00 0.00 55.69 55.55 1kj3 s MET 54 Cb -0.24 -3.00 -0.05 0.00 2.84 0.00 0.00 34.83 34.39 1kj3 s MET 54 CO 0.42 0.53 0.05 -1.12 -0.65 0.00 0.00 175.02 174.26 1kj3 s SER 55 N -1.64 0.92 0.11 1.11 0.01 -0.97 -5.02 113.70 108.23 1kj3 s SER 55 Ca 0.35 -1.26 0.05 0.00 1.31 0.00 0.00 55.95 56.40 1kj3 s SER 55 Cb -0.15 0.19 -0.04 0.00 0.21 0.00 0.00 66.02 66.23 1kj3 s SER 55 CO 0.18 -0.67 -0.12 0.72 0.41 0.00 0.00 173.24 173.76 1kj3 s PHE 56 N -3.81 1.27 0.52 2.43 -0.12 -1.26 -0.62 117.98 116.38 1kj3 s PHE 56 Ca 0.29 -0.60 0.07 0.00 -0.05 0.00 0.00 56.93 56.64 1kj3 s PHE 56 Cb 0.07 -0.67 0.03 0.00 -0.63 0.00 0.00 43.02 41.82 1kj3 s PHE 56 CO 0.07 0.09 0.44 -1.54 -0.05 0.00 0.00 175.22 174.23 1kj3 s SER 57 N -2.48 4.77 0.54 1.98 1.04 0.42 -4.97 113.70 115.00 1kj3 s SER 57 Ca 0.08 -1.09 0.36 0.00 0.48 0.00 0.00 55.95 55.78 1kj3 s SER 57 Cb -0.04 0.17 1.54 0.00 0.10 0.00 0.00 66.02 67.79 1kj3 s SER 57 CO 0.02 -1.03 1.81 0.11 0.98 0.00 0.00 173.24 175.13 1kj3 h LYS 58 N 0.75 0.01 -0.30 4.02 1.79 -2.02 0.29 116.57 121.10 1kj3 h LYS 58 Ca -0.37 -0.00 0.00 0.00 -2.18 0.00 0.00 60.65 58.10 1kj3 h LYS 58 Cb 1.29 -0.00 0.00 0.00 -1.58 0.00 0.00 32.23 31.94 1kj3 h LYS 58 CO 0.55 0.00 0.00 -0.40 -1.08 0.00 0.00 179.45 178.53 1kj3 n ASP 59 N -4.20 1.76 0.00 0.86 5.75 -1.26 -4.91 116.55 114.55 1kj3 n ASP 59 Ca 0.25 -1.94 0.00 0.00 -0.01 0.00 0.00 54.79 53.09 1kj3 n ASP 59 Cb 1.21 -0.20 0.00 0.00 -1.03 0.00 0.00 41.12 41.10 1kj3 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1kj3 n TRP 60 N 0.44 0.00 -2.14 2.11 7.02 0.10 -5.01 117.44 119.97 1kj3 n TRP 60 Ca 0.12 0.00 -0.38 0.00 -1.02 0.00 0.00 57.50 56.22 1kj3 n TRP 60 Cb 0.29 0.00 -0.00 0.00 -2.42 0.00 0.00 31.31 29.18 1kj3 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1kj3 s SER 61 N -2.35 6.09 0.44 -0.99 1.04 -1.26 -4.57 113.70 112.11 1kj3 s SER 61 Ca 0.00 2.47 -0.05 0.00 0.48 0.00 0.00 55.95 58.85 1kj3 s SER 61 Cb 0.00 -2.62 -0.04 0.00 0.10 0.00 0.00 66.02 63.46 1kj3 s SER 61 CO 0.00 -0.98 0.74 -0.36 0.98 0.00 0.00 173.24 173.62 1kj3 s PHE 62 N -1.42 3.54 -0.10 5.02 0.40 -0.44 -0.43 117.98 124.54 1kj3 s PHE 62 Ca 0.63 0.77 -0.15 0.00 -0.60 0.00 0.00 56.93 57.58 1kj3 s PHE 62 Cb -0.33 -2.25 0.04 0.00 0.51 0.00 0.00 43.02 40.98 1kj3 s PHE 62 CO 0.41 -0.18 0.38 1.52 0.70 0.00 0.00 175.22 178.05 1kj3 s TYR 63 N -2.60 -0.36 0.03 0.36 -0.85 0.21 -2.40 117.35 111.73 1kj3 s TYR 63 Ca 0.47 0.81 -0.15 0.00 -0.52 0.00 0.00 57.07 57.68 1kj3 s TYR 63 Cb -0.10 0.14 0.02 0.00 0.38 0.00 0.00 41.96 42.41 1kj3 s TYR 63 CO 0.41 -0.28 0.33 -1.50 -1.52 0.00 0.00 175.55 172.99 1kj3 s ILE 64 N -0.34 0.07 -0.15 -3.49 2.07 0.08 -2.28 121.20 117.17 1kj3 s ILE 64 Ca -0.05 -0.58 0.02 0.00 -1.41 0.00 0.00 60.65 58.63 1kj3 s ILE 64 Cb -0.03 -0.86 0.01 0.00 0.13 0.00 0.00 42.46 41.70 1kj3 s ILE 64 CO 0.02 -0.32 -0.21 -0.22 -1.91 0.00 0.00 174.94 172.30 1kj3 s LEU 65 N -1.86 2.14 -0.05 8.50 2.96 -1.26 -1.48 118.68 127.63 1kj3 s LEU 65 Ca -0.07 -0.60 -0.00 0.00 -0.22 0.00 0.00 54.13 53.24 1kj3 s LEU 65 Cb -0.02 -1.46 -0.03 0.00 0.50 0.00 0.00 46.19 45.18 1kj3 s LEU 65 CO -0.01 0.07 -0.00 0.00 -1.32 0.00 0.00 176.35 175.08 1kj3 s ALA 66 N 0.90 3.27 0.05 5.97 0.00 -0.24 -0.26 121.76 131.45 1kj3 s ALA 66 Ca -0.05 -0.88 -0.15 0.00 0.00 0.00 0.00 51.96 50.88 1kj3 s ALA 66 Cb -0.15 -1.41 0.03 0.00 0.00 0.00 0.00 23.12 21.59 1kj3 s ALA 66 CO -0.04 0.62 0.34 -3.38 0.00 0.00 0.00 175.76 173.30 1kj3 s HIS 67 N -0.98 -0.16 0.05 0.00 -3.43 -0.35 0.04 115.29 110.46 1kj3 s HIS 67 Ca 0.16 0.04 -0.08 0.00 -0.80 0.00 0.00 55.06 54.38 1kj3 s HIS 67 Cb -0.11 0.14 -0.00 0.00 -1.43 0.00 0.00 32.58 31.17 1kj3 s HIS 67 CO 0.06 -0.53 0.15 -0.08 -2.00 0.00 0.00 174.74 172.34 1kj3 s THR 68 N -2.60 0.12 0.29 -5.38 -1.32 -0.49 -0.98 115.64 105.29 1kj3 s THR 68 Ca -0.05 -1.03 -0.26 0.00 -1.21 0.00 0.00 61.69 59.15 1kj3 s THR 68 Cb -0.01 -0.98 -0.09 0.00 -1.51 0.00 0.00 72.50 69.91 1kj3 s THR 68 CO -0.04 -0.57 0.91 -1.61 -2.21 0.00 0.00 174.62 171.11 1kj3 s GLU 69 N -2.79 4.59 0.14 7.08 2.02 -1.26 -0.76 118.70 127.71 1kj3 s GLU 69 Ca -0.03 1.30 -0.24 0.00 0.02 0.00 0.00 54.97 56.01 1kj3 s GLU 69 Cb -0.00 -2.91 0.07 0.00 0.10 0.00 0.00 34.13 31.40 1kj3 s GLU 69 CO -0.05 0.34 0.66 -0.59 0.02 0.00 0.00 175.26 175.64 1kj3 s PHE 70 N -1.51 -0.49 -0.37 1.61 -0.71 -0.77 -4.86 117.98 110.88 1kj3 s PHE 70 Ca 0.47 0.28 0.02 0.00 -1.04 0.00 0.00 56.93 56.66 1kj3 s PHE 70 Cb -0.20 0.56 0.11 0.00 -1.21 0.00 0.00 43.02 42.29 1kj3 s PHE 70 CO 0.25 -0.82 0.12 0.99 -1.34 0.00 0.00 175.22 174.42 1kj3 s THR 71 N -3.65 1.78 0.55 -4.49 2.01 -1.26 0.87 115.64 111.45 1kj3 s THR 71 Ca 0.02 -2.23 -0.20 0.00 0.31 0.00 0.00 61.69 59.60 1kj3 s THR 71 Cb -0.01 -2.30 -0.07 0.00 0.01 0.00 0.00 72.50 70.13 1kj3 s THR 71 CO -0.11 -0.69 0.93 -0.81 -0.69 0.00 0.00 174.62 173.25 1kj3 n PRO 72 N 4.17 0.99 -4.23 4.92 -0.04 -1.26 -4.73 135.00 134.83 1kj3 n PRO 72 Ca 0.03 0.37 -0.13 0.00 -0.04 0.00 0.00 63.50 63.74 1kj3 n PRO 72 Cb 0.40 -2.09 -0.10 0.00 -0.04 0.00 0.00 33.50 31.67 1kj3 n PRO 72 CO 0.00 0.00 0.00 0.95 -0.04 0.00 0.00 175.50 176.41 1kj3 s THR 73 N -1.48 0.48 0.21 0.52 -4.23 -1.26 -1.00 115.64 108.89 1kj3 s THR 73 Ca 0.71 -1.96 -0.09 0.00 -1.18 0.00 0.00 61.69 59.17 1kj3 s THR 73 Cb -0.45 -2.18 0.17 0.00 1.34 0.00 0.00 72.50 71.37 1kj3 s THR 73 CO 0.51 -0.39 1.86 -0.08 -0.54 0.00 0.00 174.62 175.98 1kj3 h GLU 74 N 2.69 1.08 -0.00 3.99 4.57 -1.96 -3.32 114.58 121.62 1kj3 h GLU 74 Ca -0.36 -0.09 0.00 0.00 -1.18 0.00 0.00 59.36 57.73 1kj3 h GLU 74 Cb 1.21 -0.23 0.00 0.00 -0.16 0.00 0.00 28.75 29.57 1kj3 h GLU 74 CO 0.61 0.75 -0.44 0.25 -1.18 0.00 0.00 179.01 179.00 1kj3 n THR 75 N -4.48 0.00 -2.27 0.32 -2.24 -1.26 -4.99 114.28 99.36 1kj3 n THR 75 Ca 0.08 -0.28 -0.42 0.00 -2.27 0.00 0.00 64.05 61.16 1kj3 n THR 75 Cb 0.05 1.07 -0.03 0.00 -2.10 0.00 0.00 70.33 69.32 1kj3 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1kj3 s ASP 76 N -1.93 6.94 -0.09 3.42 1.01 -1.25 -5.02 116.67 119.75 1kj3 s ASP 76 Ca 0.08 2.26 -0.10 0.00 0.71 0.00 0.00 52.55 55.49 1kj3 s ASP 76 Cb 0.10 -2.59 -0.05 0.00 1.01 0.00 0.00 42.92 41.39 1kj3 s ASP 76 CO 0.43 -0.54 0.25 -0.89 0.21 0.00 0.00 175.17 174.63 1kj3 s THR 77 N 0.66 5.32 0.11 -1.27 2.01 -1.26 -4.81 115.64 116.40 1kj3 s THR 77 Ca 0.59 0.46 0.08 0.00 0.31 0.00 0.00 61.69 63.13 1kj3 s THR 77 Cb -0.34 -3.53 -0.03 0.00 0.01 0.00 0.00 72.50 68.60 1kj3 s THR 77 CO 0.33 0.58 -0.19 -0.31 -0.69 0.00 0.00 174.62 174.33 1kj3 s TYR 78 N -0.84 1.69 0.20 4.92 1.51 -1.26 -0.67 117.35 122.90 1kj3 s TYR 78 Ca 0.18 -0.44 -0.17 0.00 -1.01 0.00 0.00 57.07 55.63 1kj3 s TYR 78 Cb -0.14 -0.92 0.02 0.00 -0.11 0.00 0.00 41.96 40.82 1kj3 s TYR 78 CO 0.07 0.20 0.53 0.00 -1.11 0.00 0.00 175.55 175.23 1kj3 s ALA 79 N -1.33 -0.87 -0.10 3.71 0.00 -0.63 -0.74 121.76 121.81 1kj3 s ALA 79 Ca 0.06 -0.31 0.02 0.00 0.00 0.00 0.00 51.96 51.74 1kj3 s ALA 79 Cb -0.09 0.87 0.01 0.00 0.00 0.00 0.00 23.12 23.91 1kj3 s ALA 79 CO 0.04 -0.82 -0.17 0.00 0.00 0.00 0.00 175.76 174.81 1kj3 s ARG 81 N 0.79 3.28 -0.11 0.00 3.52 0.45 0.10 118.95 126.98 1kj3 s ARG 81 Ca -0.10 -0.72 0.02 0.00 -0.13 0.00 0.00 55.73 54.79 1kj3 s ARG 81 Cb -0.16 -2.64 -0.01 0.00 -1.56 0.00 0.00 34.95 30.59 1kj3 s ARG 81 CO 0.01 0.08 -0.19 0.08 -0.81 0.00 0.00 175.30 174.47 1kj3 s VAL 82 N 0.66 2.49 -0.18 7.11 1.01 0.24 -0.77 120.40 130.97 1kj3 s VAL 82 Ca -0.07 -0.86 -0.05 0.00 0.00 0.00 0.00 61.98 61.00 1kj3 s VAL 82 Cb -0.16 -2.00 -0.03 0.00 0.00 0.00 0.00 36.38 34.20 1kj3 s VAL 82 CO 0.02 0.54 -0.01 -0.54 0.00 0.00 0.00 175.10 175.12 1kj3 s LYS 83 N 0.34 3.67 -0.07 2.72 1.02 0.67 -0.96 119.74 127.12 1kj3 s LYS 83 Ca -0.15 -0.51 -0.19 0.00 0.02 0.00 0.00 55.97 55.14 1kj3 s LYS 83 Cb -0.17 -3.02 0.04 0.00 -0.52 0.00 0.00 37.83 34.16 1kj3 s LYS 83 CO 0.08 0.12 0.45 -1.58 -0.92 0.00 0.00 175.35 173.50 1kj3 s HIS 84 N 0.69 -0.40 0.51 3.18 2.46 -1.26 -2.01 115.29 118.46 1kj3 s HIS 84 Ca -0.01 0.78 0.24 0.00 0.47 0.00 0.00 55.06 56.55 1kj3 s HIS 84 Cb -0.14 0.20 1.35 0.00 -0.13 0.00 0.00 32.58 33.86 1kj3 s HIS 84 CO 0.02 -0.40 1.97 -0.44 -2.47 0.00 0.00 174.74 173.42 1kj3 h ASP 85 N 4.10 0.06 0.68 9.88 5.19 -1.94 -2.29 116.42 132.10 1kj3 h ASP 85 Ca -0.28 0.00 0.00 0.00 -0.62 0.00 0.00 57.03 56.13 1kj3 h ASP 85 Cb 1.17 -0.01 0.00 0.00 0.18 0.00 0.00 39.33 40.67 1kj3 h ASP 85 CO 0.34 0.03 0.00 -1.54 -3.12 0.00 0.00 179.24 174.95 1kj3 n SER 86 N -4.38 0.58 -4.36 6.45 3.41 -1.26 -4.75 113.62 109.30 1kj3 n SER 86 Ca 0.12 0.65 -0.32 0.00 -0.26 0.00 0.00 58.87 59.05 1kj3 n SER 86 Cb 0.64 -0.77 -0.15 0.00 -0.26 0.00 0.00 64.21 63.67 1kj3 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1kj3 s MET 87 N -3.28 2.51 0.09 4.33 -1.94 -0.86 -4.88 119.30 115.27 1kj3 s MET 87 Ca 0.04 -0.82 -0.32 0.00 -1.71 0.00 0.00 55.69 52.88 1kj3 s MET 87 Cb 0.09 -2.25 -0.14 0.00 2.01 0.00 0.00 34.83 34.54 1kj3 s MET 87 CO 0.37 0.49 1.60 0.00 -0.01 0.00 0.00 175.02 177.47 1kj3 h ALA 88 N 5.74 -0.84 -2.09 3.03 0.00 -1.85 -3.44 119.26 119.81 1kj3 h ALA 88 Ca -0.39 -0.14 -0.59 0.00 0.00 0.00 0.00 54.91 53.79 1kj3 h ALA 88 Cb 1.16 0.53 -0.12 0.00 0.00 0.00 0.00 17.79 19.36 1kj3 h ALA 88 CO 0.49 -1.01 -0.68 -1.21 0.00 0.00 0.00 179.25 176.85 1kj3 s GLU 89 N -5.98 1.97 0.35 0.00 8.01 -1.26 -5.07 118.70 116.72 1kj3 s GLU 89 Ca -0.17 -1.69 -0.29 0.00 0.01 0.00 0.00 54.97 52.83 1kj3 s GLU 89 Cb 0.05 -1.91 -0.11 0.00 -4.31 0.00 0.00 34.13 27.85 1kj3 s GLU 89 CO 0.63 0.26 1.51 -2.30 0.01 0.00 0.00 175.26 175.37 1kj3 n PRO 90 N -0.81 2.66 -3.60 0.39 -0.02 -1.26 -4.89 135.00 127.47 1kj3 n PRO 90 Ca -0.05 0.94 -0.38 0.00 -2.02 0.00 0.00 63.50 61.99 1kj3 n PRO 90 Cb 0.61 -2.68 -0.11 0.00 -0.02 0.00 0.00 33.50 31.30 1kj3 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1kj3 s LYS 91 N -1.59 3.90 -0.18 -0.52 2.20 -0.14 -4.89 119.74 118.53 1kj3 s LYS 91 Ca 0.57 -0.35 -0.08 0.00 -0.36 0.00 0.00 55.97 55.75 1kj3 s LYS 91 Cb -0.49 -3.64 -0.04 0.00 -1.51 0.00 0.00 37.83 32.15 1kj3 s LYS 91 CO 0.59 -0.19 0.09 0.99 -0.36 0.00 0.00 175.35 176.47 1kj3 s THR 92 N 1.75 5.05 -0.10 3.43 2.01 -1.26 -0.59 115.64 125.92 1kj3 s THR 92 Ca 0.07 0.05 0.03 0.00 0.31 0.00 0.00 61.69 62.15 1kj3 s THR 92 Cb -0.16 -3.27 0.01 0.00 0.01 0.00 0.00 72.50 69.09 1kj3 s THR 92 CO 0.10 0.48 -0.21 -0.69 -0.69 0.00 0.00 174.62 173.61 1kj3 s VAL 93 N 0.15 1.86 0.15 3.82 1.01 0.12 -4.95 120.40 122.54 1kj3 s VAL 93 Ca 0.06 -0.89 -0.13 0.00 0.00 0.00 0.00 61.98 61.03 1kj3 s VAL 93 Cb -0.12 -1.63 -0.07 0.00 0.00 0.00 0.00 36.38 34.56 1kj3 s VAL 93 CO -0.00 0.51 0.52 -0.31 0.00 0.00 0.00 175.10 175.83 1kj3 s TYR 94 N 0.57 3.58 -0.05 5.22 2.02 -1.26 -0.46 117.35 126.97 1kj3 s TYR 94 Ca -0.14 0.99 -0.30 0.00 -0.37 0.00 0.00 57.07 57.25 1kj3 s TYR 94 Cb -0.17 -2.32 -0.04 0.00 -0.40 0.00 0.00 41.96 39.04 1kj3 s TYR 94 CO 0.04 0.42 1.25 -0.46 -1.57 0.00 0.00 175.55 175.24 1kj3 s TRP 95 N -1.50 3.07 -0.22 2.71 -0.00 0.08 -4.85 118.94 118.23 1kj3 s TRP 95 Ca 0.38 1.10 -0.05 0.00 -0.00 0.00 0.00 56.10 57.53 1kj3 s TRP 95 Cb -0.14 -3.49 -0.01 0.00 -0.00 0.00 0.00 33.47 29.83 1kj3 s TRP 95 CO 0.19 -1.62 -0.02 0.34 -0.00 0.00 0.00 176.95 175.84 1kj3 s ASP 96 N 1.63 4.52 0.53 5.86 -1.08 -1.26 -4.73 116.67 122.14 1kj3 s ASP 96 Ca 0.58 -0.33 0.25 0.00 -0.52 0.00 0.00 52.55 52.52 1kj3 s ASP 96 Cb -0.26 -1.78 1.40 0.00 -1.46 0.00 0.00 42.92 40.82 1kj3 s ASP 96 CO 0.22 -0.01 2.01 0.03 0.52 0.00 0.00 175.17 177.94 1kj3 h ARG 97 N 8.06 0.00 -0.64 4.34 3.08 -1.95 -1.00 114.38 126.27 1kj3 h ARG 97 Ca -0.40 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.65 1kj3 h ARG 97 Cb 1.17 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.22 1kj3 h ARG 97 CO 0.60 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.25 1kj3 n ASP 98 N -4.36 4.25 0.00 7.04 8.00 -1.26 -4.84 116.55 125.39 1kj3 n ASP 98 Ca 0.08 -2.44 0.00 0.00 0.71 0.00 0.00 54.79 53.14 1kj3 n ASP 98 Cb 0.56 -0.55 0.00 0.00 -0.02 0.00 0.00 41.12 41.11 1kj3 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04