#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1kj2 s GLN 2 N 0.00 0.44 0.25 0.38 0.74 -1.26 -4.84 119.66 115.37 1kj2 s GLN 2 Ca 0.00 -0.15 -0.05 0.00 0.05 0.00 0.00 55.36 55.20 1kj2 s GLN 2 Cb 0.00 -0.48 -0.05 0.00 1.10 0.00 0.00 33.01 33.58 1kj2 s GLN 2 CO 0.00 -1.07 0.52 0.15 -0.55 0.00 0.00 175.29 174.34 1kj2 s LYS 3 N 2.26 3.65 -0.17 1.67 1.02 -1.14 -4.94 119.74 122.09 1kj2 s LYS 3 Ca 0.11 0.01 -0.25 0.00 0.02 0.00 0.00 55.97 55.86 1kj2 s LYS 3 Cb -0.13 -2.69 -0.02 0.00 -0.52 0.00 0.00 37.83 34.47 1kj2 s LYS 3 CO -0.25 0.28 0.82 0.99 -0.92 0.00 0.00 175.35 176.27 1kj2 s THR 4 N -1.96 4.89 0.17 2.17 2.01 -1.25 -3.34 115.64 118.33 1kj2 s THR 4 Ca 0.44 1.61 -0.31 0.00 0.31 0.00 0.00 61.69 63.73 1kj2 s THR 4 Cb -0.11 -4.13 -0.09 0.00 0.01 0.00 0.00 72.50 68.18 1kj2 s THR 4 CO 0.28 0.03 1.47 -2.16 -0.69 0.00 0.00 174.62 173.56 1kj2 s PRO 5 N 2.11 4.27 -0.31 4.92 0.04 -1.26 -4.41 135.00 140.36 1kj2 s PRO 5 Ca 0.38 2.25 -0.09 0.00 0.04 0.00 0.00 61.00 63.58 1kj2 s PRO 5 Cb -0.17 -3.17 -0.01 0.00 0.04 0.00 0.00 34.50 31.20 1kj2 s PRO 5 CO 0.12 -0.50 0.14 -0.65 0.04 0.00 0.00 177.00 176.16 1kj2 s GLN 6 N 0.71 3.32 0.23 4.56 -0.21 0.30 -4.87 119.66 123.70 1kj2 s GLN 6 Ca 0.65 -0.73 0.02 0.00 0.02 0.00 0.00 55.36 55.32 1kj2 s GLN 6 Cb -0.41 -3.53 -0.04 0.00 1.00 0.00 0.00 33.01 30.04 1kj2 s GLN 6 CO 0.34 -0.41 0.39 0.42 -2.12 0.00 0.00 175.29 173.91 1kj2 s ILE 7 N 1.60 5.23 -0.21 1.08 1.01 -1.26 -1.26 121.20 127.38 1kj2 s ILE 7 Ca 0.04 -0.63 -0.13 0.00 0.00 0.00 0.00 60.65 59.94 1kj2 s ILE 7 Cb -0.17 -3.80 0.07 0.00 0.01 0.00 0.00 42.46 38.57 1kj2 s ILE 7 CO 0.06 -0.27 0.53 -1.10 0.00 0.00 0.00 174.94 174.15 1kj2 s GLN 8 N -3.68 0.53 -0.05 2.79 -0.21 -1.18 -4.99 119.66 112.87 1kj2 s GLN 8 Ca 0.37 0.95 0.05 0.00 0.02 0.00 0.00 55.36 56.75 1kj2 s GLN 8 Cb -0.10 0.07 -0.01 0.00 1.00 0.00 0.00 33.01 33.97 1kj2 s GLN 8 CO 0.30 -0.15 -0.21 0.08 -2.12 0.00 0.00 175.29 173.19 1kj2 s VAL 9 N 1.38 1.77 -0.09 1.09 1.01 -1.26 -0.75 120.40 123.54 1kj2 s VAL 9 Ca -0.09 -0.91 -0.32 0.00 0.00 0.00 0.00 61.98 60.66 1kj2 s VAL 9 Cb -0.07 -1.51 0.13 0.00 0.00 0.00 0.00 36.38 34.93 1kj2 s VAL 9 CO -0.14 0.50 1.22 -0.72 0.00 0.00 0.00 175.10 175.96 1kj2 s TYR 10 N -0.08 -0.10 0.35 5.22 -0.85 -0.93 -4.50 117.35 116.46 1kj2 s TYR 10 Ca -0.03 0.01 0.00 0.00 -0.52 0.00 0.00 57.07 56.53 1kj2 s TYR 10 Cb -0.13 0.54 -0.03 0.00 0.38 0.00 0.00 41.96 42.72 1kj2 s TYR 10 CO 0.03 -0.28 0.56 -1.54 -1.52 0.00 0.00 175.55 172.80 1kj2 s SER 11 N -2.57 6.29 0.12 -0.18 1.04 -1.26 -0.93 113.70 116.21 1kj2 s SER 11 Ca 0.11 0.48 -0.13 0.00 0.48 0.00 0.00 55.95 56.89 1kj2 s SER 11 Cb 0.01 -2.04 -0.07 0.00 0.10 0.00 0.00 66.02 64.02 1kj2 s SER 11 CO -0.04 -0.31 1.44 -0.09 0.98 0.00 0.00 173.24 175.22 1kj2 h ARG 12 N 0.73 0.79 -6.50 4.02 2.43 -1.62 -3.45 114.38 110.79 1kj2 h ARG 12 Ca -0.50 -0.41 -0.64 0.00 -0.81 0.00 0.00 59.98 57.62 1kj2 h ARG 12 Cb 1.22 0.01 -0.17 0.00 -0.42 0.00 0.00 29.97 30.61 1kj2 h ARG 12 CO 0.61 1.04 -0.79 -1.01 -1.51 0.00 0.00 179.97 178.32 1kj2 s HIS 13 N -4.39 2.38 -0.28 2.20 3.76 -1.26 -5.06 115.29 112.64 1kj2 s HIS 13 Ca -0.12 -0.32 -0.34 0.00 -0.15 0.00 0.00 55.06 54.13 1kj2 s HIS 13 Cb 0.10 -1.15 -0.10 0.00 1.11 0.00 0.00 32.58 32.53 1kj2 s HIS 13 CO 0.85 0.54 2.13 -2.30 -0.85 0.00 0.00 174.74 175.11 1kj2 n PRO 14 N 0.03 1.41 -1.70 8.40 -0.02 -1.26 -4.83 135.00 137.03 1kj2 n PRO 14 Ca -0.11 0.42 -0.60 0.00 -2.02 0.00 0.00 63.50 61.19 1kj2 n PRO 14 Cb 0.57 -2.62 -0.08 0.00 -0.02 0.00 0.00 33.50 31.35 1kj2 n PRO 14 CO 0.00 0.00 0.00 -0.35 1.98 0.00 0.00 175.50 177.13 1kj2 n PRO 15 N 7.94 0.84 -3.82 0.52 -0.04 -1.26 -4.97 135.00 134.21 1kj2 n PRO 15 Ca 0.36 0.31 -0.30 0.00 -0.04 0.00 0.00 63.50 63.83 1kj2 n PRO 15 Cb 0.28 -1.94 -0.15 0.00 -0.04 0.00 0.00 33.50 31.64 1kj2 n PRO 15 CO 0.00 0.00 0.00 -2.00 -0.04 0.00 0.00 175.50 173.46 1kj2 s GLU 16 N 3.04 1.04 -0.26 0.54 2.12 -1.26 -5.08 118.70 118.84 1kj2 s GLU 16 Ca 0.99 -1.00 -0.29 0.00 0.36 0.00 0.00 54.97 55.03 1kj2 s GLU 16 Cb -1.17 -2.32 -0.13 0.00 0.26 0.00 0.00 34.13 30.78 1kj2 s GLU 16 CO 0.68 -0.80 0.96 0.09 -0.54 0.00 0.00 175.26 175.65 1kj2 n ASN 17 N 4.78 0.64 -2.30 -1.70 3.02 -1.26 -1.62 115.26 116.82 1kj2 n ASN 17 Ca -0.06 0.75 -0.09 0.00 -0.03 0.00 0.00 54.58 55.15 1kj2 n ASN 17 Cb 0.44 -0.56 0.05 0.00 -0.61 0.00 0.00 39.78 39.09 1kj2 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kj2 n GLY 18 N 2.27 0.01 3.22 7.41 0.00 0.14 -5.00 105.19 113.23 1kj2 n GLY 18 Ca 0.18 -0.16 -0.02 0.00 0.00 0.00 0.00 46.02 46.03 1kj2 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kj2 s LYS 19 N -4.70 0.49 0.17 1.61 2.20 -0.64 -5.04 119.74 113.83 1kj2 s LYS 19 Ca 0.01 1.01 -0.31 0.00 -0.36 0.00 0.00 55.97 56.32 1kj2 s LYS 19 Cb -0.00 0.37 -0.17 0.00 -1.51 0.00 0.00 37.83 36.52 1kj2 s LYS 19 CO 0.39 -0.49 0.73 -2.30 -0.36 0.00 0.00 175.35 173.32 1kj2 n PRO 20 N 5.42 0.21 -3.36 4.03 -0.02 -1.26 -4.42 135.00 135.59 1kj2 n PRO 20 Ca -0.05 0.08 -0.10 0.00 -2.02 0.00 0.00 63.50 61.40 1kj2 n PRO 20 Cb 0.50 -1.25 -0.01 0.00 -0.02 0.00 0.00 33.50 32.72 1kj2 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1kj2 n ASN 21 N 1.83 -1.23 -4.05 2.55 2.85 0.30 -4.97 115.26 112.54 1kj2 n ASN 21 Ca 0.17 -2.41 -0.31 0.00 -0.11 0.00 0.00 54.58 51.92 1kj2 n ASN 21 Cb 0.22 2.21 -0.16 0.00 1.24 0.00 0.00 39.78 43.29 1kj2 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1kj2 s ILE 22 N -2.63 1.75 -0.15 -1.44 -1.09 -1.26 -0.51 121.20 115.87 1kj2 s ILE 22 Ca 0.20 -0.78 -0.18 0.00 -2.23 0.00 0.00 60.65 57.66 1kj2 s ILE 22 Cb -0.01 -1.64 -0.04 0.00 -1.58 0.00 0.00 42.46 39.19 1kj2 s ILE 22 CO 0.14 0.45 0.47 -0.22 -1.23 0.00 0.00 174.94 174.56 1kj2 s LEU 23 N 1.41 4.23 0.03 2.97 2.96 0.17 -1.39 118.68 129.05 1kj2 s LEU 23 Ca 0.04 0.72 0.03 0.00 -0.22 0.00 0.00 54.13 54.71 1kj2 s LEU 23 Cb -0.13 -2.66 -0.04 0.00 0.50 0.00 0.00 46.19 43.86 1kj2 s LEU 23 CO -0.11 -0.05 -0.03 0.20 -1.32 0.00 0.00 176.35 175.04 1kj2 s ASN 24 N 0.80 4.87 -0.21 3.68 0.01 -0.11 -1.89 114.94 122.08 1kj2 s ASN 24 Ca 0.24 -0.12 0.00 0.00 -0.71 0.00 0.00 52.86 52.27 1kj2 s ASN 24 Cb -0.15 -1.18 0.05 0.00 0.41 0.00 0.00 41.25 40.39 1kj2 s ASN 24 CO 0.09 0.25 -0.06 0.00 -1.51 0.00 0.00 177.10 175.87 1kj2 s TYR 26 N 1.46 3.50 0.11 0.00 5.04 0.07 -1.42 117.35 126.11 1kj2 s TYR 26 Ca -0.03 -2.25 -0.22 0.00 -2.44 0.00 0.00 57.07 52.13 1kj2 s TYR 26 Cb -0.17 -3.45 -0.07 0.00 0.35 0.00 0.00 41.96 38.62 1kj2 s TYR 26 CO -0.07 -0.93 0.65 0.08 -1.34 0.00 0.00 175.55 173.94 1kj2 s VAL 27 N 0.53 4.59 0.30 3.14 1.01 -0.89 -3.09 120.40 125.99 1kj2 s VAL 27 Ca 0.13 1.40 -0.13 0.00 0.00 0.00 0.00 61.98 63.37 1kj2 s VAL 27 Cb -0.20 -3.99 0.01 0.00 0.00 0.00 0.00 36.38 32.21 1kj2 s VAL 27 CO -0.04 0.53 0.59 0.42 0.00 0.00 0.00 175.10 176.60 1kj2 s THR 28 N -1.14 0.00 -0.68 3.92 -4.23 -0.39 -1.45 115.64 111.67 1kj2 s THR 28 Ca 0.32 -1.27 0.00 0.00 -1.18 0.00 0.00 61.69 59.56 1kj2 s THR 28 Cb -0.21 -2.36 0.00 0.00 1.34 0.00 0.00 72.50 71.27 1kj2 s THR 28 CO 0.22 0.00 0.00 0.00 -0.54 0.00 0.00 174.62 174.30 1kj2 n GLN 29 N -0.46 -1.23 -2.59 3.99 1.13 -0.90 0.11 117.38 117.43 1kj2 n GLN 29 Ca -0.03 0.64 -0.23 0.00 -1.94 0.00 0.00 57.00 55.44 1kj2 n GLN 29 Cb 0.61 -4.72 0.11 0.00 0.11 0.00 0.00 30.24 26.34 1kj2 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.44 0.00 0.00 177.06 175.03 1kj2 s PHE 30 N -1.85 1.59 0.00 1.08 -0.71 -1.19 -3.93 117.98 112.98 1kj2 s PHE 30 Ca 0.00 -0.28 0.00 0.00 -1.04 0.00 0.00 56.93 55.61 1kj2 s PHE 30 Cb 0.00 -2.98 0.00 0.00 -1.21 0.00 0.00 43.02 38.83 1kj2 s PHE 30 CO 0.00 -1.70 0.00 1.58 -1.34 0.00 0.00 175.22 173.76 1kj2 n HIS 31 N -2.82 0.00 -0.46 3.49 -0.00 -1.21 -1.78 115.22 112.44 1kj2 n HIS 31 Ca 0.15 0.00 -0.28 0.00 0.46 0.00 0.00 57.72 58.05 1kj2 n HIS 31 Cb 0.61 0.00 0.27 0.00 -0.12 0.00 0.00 29.99 30.74 1kj2 n HIS 31 CO 0.00 0.00 0.00 -1.25 0.46 0.00 0.00 176.34 175.55 1kj2 s PRO 32 N -0.29 -1.29 0.00 1.57 0.04 -1.26 -2.86 135.00 130.90 1kj2 s PRO 32 Ca 0.00 0.81 0.15 0.00 0.04 0.00 0.00 61.00 62.01 1kj2 s PRO 32 Cb 0.00 -1.51 0.80 0.00 0.04 0.00 0.00 34.50 33.83 1kj2 s PRO 32 CO 0.00 -3.97 1.41 -0.35 0.04 0.00 0.00 177.00 174.13 1kj2 n PRO 33 N -5.09 0.27 -2.54 0.56 -0.04 -1.26 -4.75 135.00 122.15 1kj2 n PRO 33 Ca 0.02 0.11 -0.41 0.00 -0.04 0.00 0.00 63.50 63.18 1kj2 n PRO 33 Cb 0.54 -1.50 -0.04 0.00 -0.04 0.00 0.00 33.50 32.46 1kj2 n PRO 33 CO 0.00 0.00 0.00 -1.58 -0.04 0.00 0.00 175.50 173.88 1kj2 s HIS 34 N -2.46 3.59 -0.29 0.54 2.46 -1.26 -5.00 115.29 112.88 1kj2 s HIS 34 Ca 0.16 1.57 -0.19 0.00 0.47 0.00 0.00 55.06 57.07 1kj2 s HIS 34 Cb 0.10 -3.26 0.15 0.00 -0.13 0.00 0.00 32.58 29.43 1kj2 s HIS 34 CO 0.22 -0.59 1.04 -1.50 -2.47 0.00 0.00 174.74 171.44 1kj2 s ILE 35 N 0.15 0.00 -0.22 0.89 2.07 -1.26 -4.77 121.20 118.06 1kj2 s ILE 35 Ca 0.51 0.00 -0.08 0.00 -1.41 0.00 0.00 60.65 59.67 1kj2 s ILE 35 Cb -0.28 -1.00 -0.04 0.00 0.13 0.00 0.00 42.46 41.27 1kj2 s ILE 35 CO 0.33 0.00 0.09 -0.70 -1.91 0.00 0.00 174.94 172.75 1kj2 s GLU 36 N 0.93 3.91 -0.13 3.50 2.12 -1.16 -5.01 118.70 122.87 1kj2 s GLU 36 Ca -0.05 -0.36 0.00 0.00 0.36 0.00 0.00 54.97 54.93 1kj2 s GLU 36 Cb -0.04 -3.33 0.02 0.00 0.26 0.00 0.00 34.13 31.04 1kj2 s GLU 36 CO -0.12 0.09 -0.11 0.42 -0.54 0.00 0.00 175.26 175.00 1kj2 s ILE 37 N 0.90 1.29 -0.09 -3.70 1.01 -1.26 -1.05 121.20 118.30 1kj2 s ILE 37 Ca 0.05 -0.46 0.04 0.00 0.00 0.00 0.00 60.65 60.28 1kj2 s ILE 37 Cb -0.14 -1.25 -0.01 0.00 0.01 0.00 0.00 42.46 41.08 1kj2 s ILE 37 CO 0.03 0.41 -0.21 -1.10 0.00 0.00 0.00 174.94 174.07 1kj2 s GLN 38 N 1.55 2.92 -0.25 2.79 -0.21 0.17 -4.97 119.66 121.67 1kj2 s GLN 38 Ca 0.04 -0.82 -0.09 0.00 0.02 0.00 0.00 55.36 54.50 1kj2 s GLN 38 Cb -0.13 -2.34 -0.04 0.00 1.00 0.00 0.00 33.01 31.50 1kj2 s GLN 38 CO -0.09 0.30 0.12 -1.64 -2.12 0.00 0.00 175.29 171.86 1kj2 s MET 39 N 0.08 3.87 0.28 2.91 -1.94 -1.26 0.04 119.30 123.28 1kj2 s MET 39 Ca -0.09 -0.37 0.08 0.00 -1.71 0.00 0.00 55.69 53.60 1kj2 s MET 39 Cb -0.15 -3.45 -0.04 0.00 2.01 0.00 0.00 34.83 33.20 1kj2 s MET 39 CO 0.06 -0.07 0.17 -0.51 -0.01 0.00 0.00 175.02 174.66 1kj2 s LEU 40 N 1.36 3.60 -0.20 -0.03 1.43 -0.34 -0.45 118.68 124.06 1kj2 s LEU 40 Ca 0.06 -0.42 -0.04 0.00 -1.03 0.00 0.00 54.13 52.70 1kj2 s LEU 40 Cb -0.15 -2.14 0.09 0.00 0.03 0.00 0.00 46.19 44.02 1kj2 s LEU 40 CO 0.06 -0.11 0.22 -0.75 0.23 0.00 0.00 176.35 176.01 1kj2 s LYS 41 N -3.83 0.19 -1.63 1.70 2.20 0.17 -2.57 119.74 115.96 1kj2 s LYS 41 Ca 0.34 0.24 -0.03 0.00 -0.36 0.00 0.00 55.97 56.17 1kj2 s LYS 41 Cb -0.07 -1.11 0.01 0.00 -1.51 0.00 0.00 37.83 35.14 1kj2 s LYS 41 CO 0.24 -0.63 0.35 0.09 -0.36 0.00 0.00 175.35 175.04 1kj2 n ASN 42 N 5.32 -5.93 0.00 1.43 3.02 0.54 -1.67 115.26 117.98 1kj2 n ASN 42 Ca -0.05 -0.17 0.00 0.00 -0.03 0.00 0.00 54.58 54.33 1kj2 n ASN 42 Cb 0.50 -4.86 0.00 0.00 -0.61 0.00 0.00 39.78 34.81 1kj2 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1kj2 n GLY 43 N -1.29 2.73 3.82 7.41 0.00 -1.26 -5.02 105.19 111.56 1kj2 n GLY 43 Ca -0.17 -0.15 -0.33 0.00 0.00 0.00 0.00 46.02 45.37 1kj2 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1kj2 s LYS 44 N 0.00 3.58 -0.25 1.61 2.20 -0.67 -4.98 119.74 121.23 1kj2 s LYS 44 Ca 0.00 1.12 -0.17 0.00 -0.36 0.00 0.00 55.97 56.57 1kj2 s LYS 44 Cb 0.00 -2.07 -0.03 0.00 -1.51 0.00 0.00 37.83 34.21 1kj2 s LYS 44 CO 0.00 -0.59 0.46 0.15 -0.36 0.00 0.00 175.35 175.01 1kj2 s LYS 45 N -4.01 4.08 0.22 4.03 1.02 -1.26 0.43 119.74 124.24 1kj2 s LYS 45 Ca 0.62 0.24 -0.31 0.00 0.02 0.00 0.00 55.97 56.54 1kj2 s LYS 45 Cb -0.14 -3.63 -0.10 0.00 -0.52 0.00 0.00 37.83 33.44 1kj2 s LYS 45 CO 0.34 -0.27 1.51 0.42 -0.92 0.00 0.00 175.35 176.43 1kj2 s ILE 46 N 2.04 2.58 0.44 2.17 1.01 0.41 -4.93 121.20 124.93 1kj2 s ILE 46 Ca 0.19 0.46 -0.03 0.00 0.00 0.00 0.00 60.65 61.27 1kj2 s ILE 46 Cb -0.16 -3.29 -0.03 0.00 0.01 0.00 0.00 42.46 38.99 1kj2 s ILE 46 CO 0.09 0.06 0.71 -2.16 0.00 0.00 0.00 174.94 173.64 1kj2 s PRO 47 N 0.27 3.45 -1.45 2.79 0.04 -1.26 -4.38 135.00 134.45 1kj2 s PRO 47 Ca 0.64 -0.03 -0.11 0.00 0.04 0.00 0.00 61.00 61.55 1kj2 s PRO 47 Cb -0.43 -2.47 0.05 0.00 0.04 0.00 0.00 34.50 31.69 1kj2 s PRO 47 CO 0.39 -0.13 1.00 1.17 0.04 0.00 0.00 177.00 179.47 1kj2 n LYS 48 N -2.12 -6.12 -2.52 4.56 4.81 -1.26 -4.92 118.16 110.58 1kj2 n LYS 48 Ca -0.01 0.67 -0.43 0.00 -0.87 0.00 0.00 58.31 57.67 1kj2 n LYS 48 Cb 0.56 -5.57 -0.02 0.00 0.02 0.00 0.00 35.03 30.02 1kj2 n LYS 48 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 1kj2 s VAL 49 N -3.35 4.12 -0.61 3.15 -7.23 -1.26 -4.93 120.40 110.28 1kj2 s VAL 49 Ca 0.55 1.15 -0.29 0.00 -1.81 0.00 0.00 61.98 61.58 1kj2 s VAL 49 Cb -0.27 -4.47 -0.12 0.00 0.56 0.00 0.00 36.38 32.08 1kj2 s VAL 49 CO 0.80 -0.92 2.47 -0.62 -0.31 0.00 0.00 175.10 176.52 1kj2 n GLU 50 N 7.88 0.77 -0.05 4.82 1.02 -1.23 -4.80 120.64 129.06 1kj2 n GLU 50 Ca 0.13 0.05 -0.12 0.00 -0.02 0.00 0.00 57.16 57.20 1kj2 n GLU 50 Cb 0.49 -2.77 -0.04 0.00 -0.02 0.00 0.00 31.44 29.10 1kj2 n GLU 50 CO 0.00 0.00 0.00 -0.12 1.18 0.00 0.00 177.13 178.19 1kj2 n MET 51 N 8.76 0.24 -1.53 3.49 1.56 -1.26 -3.41 117.12 124.97 1kj2 n MET 51 Ca 0.46 0.10 -0.41 0.00 -0.27 0.00 0.00 57.70 57.58 1kj2 n MET 51 Cb 0.36 -0.90 -0.05 0.00 2.15 0.00 0.00 33.22 34.78 1kj2 n MET 51 CO 0.00 0.00 0.00 0.45 -0.73 0.00 0.00 175.97 175.69 1kj2 n SER 52 N -3.51 2.27 -1.30 6.12 2.88 -1.26 -4.48 113.62 114.34 1kj2 n SER 52 Ca -0.22 -0.08 -0.01 0.00 -1.33 0.00 0.00 58.87 57.24 1kj2 n SER 52 Cb 0.64 -1.44 0.01 0.00 -0.75 0.00 0.00 64.21 62.67 1kj2 n SER 52 CO 0.00 0.00 0.00 -0.67 -1.23 0.00 0.00 175.04 173.14 1kj2 n ASP 53 N 13.11 -0.21 -3.08 -3.46 2.03 -1.26 -5.12 116.55 118.57 1kj2 n ASP 53 Ca 0.40 -0.89 -0.16 0.00 0.52 0.00 0.00 54.79 54.65 1kj2 n ASP 53 Cb 0.40 0.09 0.13 0.00 -0.72 0.00 0.00 41.12 41.02 1kj2 n ASP 53 CO 0.00 0.00 0.00 0.23 -1.92 0.00 0.00 177.20 175.51 1kj2 n MET 54 N -0.16 -1.94 0.00 -0.67 2.81 -1.26 -4.49 117.12 111.41 1kj2 n MET 54 Ca -0.03 -0.99 0.00 0.00 -1.81 0.00 0.00 57.70 54.86 1kj2 n MET 54 Cb 0.48 -0.88 0.00 0.00 -0.71 0.00 0.00 33.22 32.11 1kj2 n MET 54 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1kj2 n SER 55 N -3.93 0.00 -3.36 7.83 2.88 -1.10 -5.00 113.62 110.93 1kj2 n SER 55 Ca 0.09 0.00 -0.19 0.00 -1.33 0.00 0.00 58.87 57.43 1kj2 n SER 55 Cb 0.32 0.00 -0.08 0.00 -0.75 0.00 0.00 64.21 63.70 1kj2 n SER 55 CO 0.00 0.00 0.00 0.72 -1.23 0.00 0.00 175.04 174.53 1kj2 s PHE 56 N -2.00 1.74 0.53 0.66 -0.12 -1.26 -0.85 117.98 116.68 1kj2 s PHE 56 Ca 0.00 -1.66 0.02 0.00 -0.05 0.00 0.00 56.93 55.24 1kj2 s PHE 56 Cb 0.00 -0.70 0.01 0.00 -0.63 0.00 0.00 43.02 41.70 1kj2 s PHE 56 CO 0.00 -0.88 0.10 -1.12 -0.05 0.00 0.00 175.22 173.27 1kj2 s SER 57 N -3.37 4.27 0.48 1.98 0.01 -0.39 -4.95 113.70 111.73 1kj2 s SER 57 Ca 0.41 -1.60 0.28 0.00 1.31 0.00 0.00 55.95 56.35 1kj2 s SER 57 Cb 0.02 0.62 1.35 0.00 0.21 0.00 0.00 66.02 68.22 1kj2 s SER 57 CO 0.27 -0.97 1.80 0.11 0.41 0.00 0.00 173.24 174.87 1kj2 h LYS 58 N 1.15 0.17 -0.25 12.44 1.57 -2.03 0.17 116.57 129.79 1kj2 h LYS 58 Ca -0.42 -0.01 0.00 0.00 -1.87 0.00 0.00 60.65 58.35 1kj2 h LYS 58 Cb 1.32 -0.04 0.00 0.00 0.08 0.00 0.00 32.23 33.59 1kj2 h LYS 58 CO 0.69 0.11 0.00 -0.40 -0.57 0.00 0.00 179.45 179.28 1kj2 n ASP 59 N -4.39 1.32 0.00 0.86 5.75 -1.26 -4.90 116.55 113.93 1kj2 n ASP 59 Ca 0.25 -2.00 0.00 0.00 -0.01 0.00 0.00 54.79 53.03 1kj2 n ASP 59 Cb 1.06 -0.17 0.00 0.00 -1.03 0.00 0.00 41.12 40.98 1kj2 n ASP 59 CO 0.00 0.00 0.00 0.79 -0.11 0.00 0.00 177.20 177.88 1kj2 n TRP 60 N 0.22 0.00 -2.40 2.11 7.02 0.58 -5.00 117.44 119.97 1kj2 n TRP 60 Ca 0.08 0.00 -0.40 0.00 -1.02 0.00 0.00 57.50 56.16 1kj2 n TRP 60 Cb 0.21 -0.20 -0.04 0.00 -2.42 0.00 0.00 31.31 28.86 1kj2 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1kj2 s SER 61 N -3.56 7.16 0.65 -0.99 1.04 -1.26 -4.67 113.70 112.07 1kj2 s SER 61 Ca 0.00 2.36 -0.08 0.00 0.48 0.00 0.00 55.95 58.71 1kj2 s SER 61 Cb 0.00 -2.63 0.02 0.00 0.10 0.00 0.00 66.02 63.50 1kj2 s SER 61 CO 0.00 -0.23 0.99 -0.36 0.98 0.00 0.00 173.24 174.62 1kj2 s PHE 62 N -1.14 3.25 0.05 5.02 0.40 -0.73 -1.26 117.98 123.56 1kj2 s PHE 62 Ca 0.45 0.78 -0.23 0.00 -0.60 0.00 0.00 56.93 57.33 1kj2 s PHE 62 Cb -0.34 -2.91 0.06 0.00 0.51 0.00 0.00 43.02 40.34 1kj2 s PHE 62 CO 0.44 -1.02 0.55 1.52 0.70 0.00 0.00 175.22 177.41 1kj2 s TYR 63 N -3.16 -0.46 -0.25 0.36 -0.85 -0.03 -2.12 117.35 110.85 1kj2 s TYR 63 Ca 0.56 0.53 -0.18 0.00 -0.52 0.00 0.00 57.07 57.46 1kj2 s TYR 63 Cb -0.11 0.37 0.07 0.00 0.38 0.00 0.00 41.96 42.67 1kj2 s TYR 63 CO 0.48 -0.66 0.63 -1.50 -1.52 0.00 0.00 175.55 172.97 1kj2 s ILE 64 N -2.45 -0.00 -0.21 -3.49 2.07 -0.53 -2.72 121.20 113.88 1kj2 s ILE 64 Ca -0.05 0.01 -0.09 0.00 -1.41 0.00 0.00 60.65 59.11 1kj2 s ILE 64 Cb -0.01 -0.89 -0.04 0.00 0.13 0.00 0.00 42.46 41.65 1kj2 s ILE 64 CO -0.02 0.01 0.11 -0.22 -1.91 0.00 0.00 174.94 172.90 1kj2 s LEU 65 N 0.97 3.97 0.24 8.50 2.96 -1.26 -2.09 118.68 131.98 1kj2 s LEU 65 Ca -0.05 0.11 0.10 0.00 -0.22 0.00 0.00 54.13 54.07 1kj2 s LEU 65 Cb -0.05 -2.03 -0.04 0.00 0.50 0.00 0.00 46.19 44.56 1kj2 s LEU 65 CO -0.09 0.13 -0.08 0.00 -1.32 0.00 0.00 176.35 174.99 1kj2 s ALA 66 N 0.62 2.98 0.10 5.97 0.00 -0.51 -4.78 121.76 126.15 1kj2 s ALA 66 Ca 0.06 -1.66 -0.27 0.00 0.00 0.00 0.00 51.96 50.09 1kj2 s ALA 66 Cb -0.12 -0.62 0.08 0.00 0.00 0.00 0.00 23.12 22.45 1kj2 s ALA 66 CO 0.01 0.33 1.07 -3.38 0.00 0.00 0.00 175.76 173.78 1kj2 s HIS 67 N -2.17 -0.09 -0.07 0.00 -3.43 -1.22 -1.70 115.29 106.61 1kj2 s HIS 67 Ca 0.29 -0.15 -0.30 0.00 -0.80 0.00 0.00 55.06 54.09 1kj2 s HIS 67 Cb -0.07 0.61 0.11 0.00 -1.43 0.00 0.00 32.58 31.81 1kj2 s HIS 67 CO 0.17 -0.66 0.97 -0.08 -2.00 0.00 0.00 174.74 173.14 1kj2 s THR 68 N -2.98 0.00 0.69 -5.38 -1.32 -0.79 -3.50 115.64 102.35 1kj2 s THR 68 Ca 0.13 0.00 -0.11 0.00 -1.21 0.00 0.00 61.69 60.50 1kj2 s THR 68 Cb 0.01 -1.00 0.01 0.00 -1.51 0.00 0.00 72.50 70.00 1kj2 s THR 68 CO 0.01 0.00 1.07 -1.61 -2.21 0.00 0.00 174.62 171.88 1kj2 s GLU 69 N -2.60 2.94 0.00 7.08 2.02 -1.26 0.43 118.70 127.31 1kj2 s GLU 69 Ca 0.04 0.45 0.00 0.00 0.02 0.00 0.00 54.97 55.49 1kj2 s GLU 69 Cb -0.01 -2.05 0.00 0.00 0.10 0.00 0.00 34.13 32.17 1kj2 s GLU 69 CO -0.06 -0.96 0.00 1.97 0.02 0.00 0.00 175.26 176.23 1kj2 n PHE 70 N -2.94 0.00 -3.94 1.61 -1.74 0.33 -4.71 117.46 106.07 1kj2 n PHE 70 Ca 0.07 0.00 -0.35 0.00 -0.56 0.00 0.00 57.45 56.61 1kj2 n PHE 70 Cb 0.57 0.00 -0.14 0.00 1.52 0.00 0.00 39.48 41.43 1kj2 n PHE 70 CO 0.00 0.00 0.00 0.99 -0.56 0.00 0.00 176.76 177.19 1kj2 s THR 71 N -1.77 2.91 0.22 1.97 2.01 -1.26 -0.54 115.64 119.17 1kj2 s THR 71 Ca 0.00 -1.18 -0.31 0.00 0.31 0.00 0.00 61.69 60.51 1kj2 s THR 71 Cb 0.00 -2.56 -0.11 0.00 0.01 0.00 0.00 72.50 69.84 1kj2 s THR 71 CO 0.00 0.07 1.59 -2.16 -0.69 0.00 0.00 174.62 173.43 1kj2 s PRO 72 N 1.29 4.18 0.37 4.92 0.04 -1.26 -4.76 135.00 139.77 1kj2 s PRO 72 Ca -0.02 2.46 0.09 0.00 0.04 0.00 0.00 61.00 63.57 1kj2 s PRO 72 Cb -0.18 -3.10 -0.07 0.00 0.04 0.00 0.00 34.50 31.20 1kj2 s PRO 72 CO -0.03 -0.62 -0.02 0.95 0.04 0.00 0.00 177.00 177.32 1kj2 s THR 73 N 0.71 2.26 0.23 1.26 -4.23 -1.26 0.24 115.64 114.85 1kj2 s THR 73 Ca 0.68 -2.06 -0.08 0.00 -1.18 0.00 0.00 61.69 59.05 1kj2 s THR 73 Cb -0.46 -2.80 0.22 0.00 1.34 0.00 0.00 72.50 70.80 1kj2 s THR 73 CO 0.37 -0.13 1.91 -0.08 -0.54 0.00 0.00 174.62 176.14 1kj2 h GLU 74 N 1.87 1.20 -0.01 3.99 4.57 -1.98 -3.29 114.58 120.94 1kj2 h GLU 74 Ca -0.43 -0.08 0.00 0.00 -1.18 0.00 0.00 59.36 57.68 1kj2 h GLU 74 Cb 1.25 -0.27 0.00 0.00 -0.16 0.00 0.00 28.75 29.57 1kj2 h GLU 74 CO 0.72 0.80 -0.48 0.25 -1.18 0.00 0.00 179.01 179.12 1kj2 n THR 75 N -4.44 0.00 -2.11 0.32 -2.24 -1.26 -5.02 114.28 99.54 1kj2 n THR 75 Ca 0.10 -0.26 -0.39 0.00 -2.27 0.00 0.00 64.05 61.23 1kj2 n THR 75 Cb 0.02 1.09 -0.00 0.00 -2.10 0.00 0.00 70.33 69.34 1kj2 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1kj2 s ASP 76 N -2.06 6.22 -0.08 3.42 1.01 -1.24 -5.03 116.67 118.91 1kj2 s ASP 76 Ca 0.09 2.55 0.03 0.00 0.71 0.00 0.00 52.55 55.93 1kj2 s ASP 76 Cb 0.11 -2.63 -0.02 0.00 1.01 0.00 0.00 42.92 41.40 1kj2 s ASP 76 CO 0.48 -0.90 -0.17 -0.89 0.21 0.00 0.00 175.17 173.90 1kj2 s THR 77 N -1.34 2.80 -0.04 -1.27 2.01 -1.26 -4.82 115.64 111.73 1kj2 s THR 77 Ca 0.60 -0.79 0.02 0.00 0.31 0.00 0.00 61.69 61.82 1kj2 s THR 77 Cb -0.35 -2.11 0.01 0.00 0.01 0.00 0.00 72.50 70.06 1kj2 s THR 77 CO 0.44 0.56 -0.07 -0.31 -0.69 0.00 0.00 174.62 174.55 1kj2 s TYR 78 N -0.22 0.90 0.25 4.92 1.51 -1.26 -0.33 117.35 123.11 1kj2 s TYR 78 Ca -0.00 -0.25 0.01 0.00 -1.01 0.00 0.00 57.07 55.82 1kj2 s TYR 78 Cb -0.13 -0.70 -0.04 0.00 -0.11 0.00 0.00 41.96 40.98 1kj2 s TYR 78 CO 0.03 -0.15 0.14 0.00 -1.11 0.00 0.00 175.55 174.46 1kj2 s ALA 79 N 0.52 1.51 -0.11 3.71 0.00 -1.06 0.20 121.76 126.53 1kj2 s ALA 79 Ca -0.08 -1.79 -0.02 0.00 0.00 0.00 0.00 51.96 50.07 1kj2 s ALA 79 Cb -0.12 1.28 0.04 0.00 0.00 0.00 0.00 23.12 24.32 1kj2 s ALA 79 CO 0.01 -0.55 0.03 0.00 0.00 0.00 0.00 175.76 175.25 1kj2 s ARG 81 N 1.99 3.56 -0.13 0.00 3.52 0.11 -2.19 118.95 125.81 1kj2 s ARG 81 Ca 0.03 -0.32 -0.00 0.00 -0.13 0.00 0.00 55.73 55.31 1kj2 s ARG 81 Cb -0.14 -3.08 0.03 0.00 -1.56 0.00 0.00 34.95 30.20 1kj2 s ARG 81 CO -0.06 0.51 -0.10 0.08 -0.81 0.00 0.00 175.30 174.92 1kj2 s VAL 82 N -0.31 1.26 -0.12 7.11 1.01 -0.18 0.46 120.40 129.63 1kj2 s VAL 82 Ca 0.08 -0.46 -0.08 0.00 0.00 0.00 0.00 61.98 61.52 1kj2 s VAL 82 Cb -0.12 -1.24 -0.04 0.00 0.00 0.00 0.00 36.38 34.97 1kj2 s VAL 82 CO 0.02 0.38 0.17 -0.54 0.00 0.00 0.00 175.10 175.13 1kj2 s LYS 83 N 1.61 3.61 -0.29 2.72 1.02 -0.21 -2.38 119.74 125.83 1kj2 s LYS 83 Ca 0.05 -0.08 -0.16 0.00 0.02 0.00 0.00 55.97 55.79 1kj2 s LYS 83 Cb -0.13 -3.23 0.13 0.00 -0.52 0.00 0.00 37.83 34.08 1kj2 s LYS 83 CO -0.09 0.69 0.90 -1.58 -0.92 0.00 0.00 175.35 174.34 1kj2 s HIS 84 N -0.80 -0.73 0.56 3.18 2.46 -1.26 -2.96 115.29 115.74 1kj2 s HIS 84 Ca 0.15 1.43 0.06 0.00 0.47 0.00 0.00 55.06 57.17 1kj2 s HIS 84 Cb -0.12 0.44 0.21 0.00 -0.13 0.00 0.00 32.58 32.97 1kj2 s HIS 84 CO 0.04 -0.36 0.94 -0.25 -2.47 0.00 0.00 174.74 172.64 1kj2 n ASP 85 N 4.03 0.00 0.05 9.88 8.00 -1.26 0.12 116.55 137.36 1kj2 n ASP 85 Ca -0.18 0.49 0.13 0.00 0.71 0.00 0.00 54.79 55.95 1kj2 n ASP 85 Cb 0.57 -0.06 0.40 0.00 -0.02 0.00 0.00 41.12 42.02 1kj2 n ASP 85 CO 0.00 0.00 0.00 -1.54 -0.39 0.00 0.00 177.20 175.27 1kj2 n SER 86 N -2.43 0.49 -4.20 -2.24 3.41 -1.26 -4.82 113.62 102.56 1kj2 n SER 86 Ca 0.05 0.34 -0.30 0.00 -0.26 0.00 0.00 58.87 58.71 1kj2 n SER 86 Cb 0.99 -0.36 -0.16 0.00 -0.26 0.00 0.00 64.21 64.42 1kj2 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1kj2 s MET 87 N -3.07 2.35 0.08 4.33 -1.94 0.32 -4.95 119.30 116.42 1kj2 s MET 87 Ca 0.11 -0.78 -0.16 0.00 -1.71 0.00 0.00 55.69 53.15 1kj2 s MET 87 Cb 0.15 -1.95 -0.04 0.00 2.01 0.00 0.00 34.83 35.00 1kj2 s MET 87 CO 0.62 0.28 1.28 0.00 -0.01 0.00 0.00 175.02 177.18 1kj2 h ALA 88 N 6.29 -0.34 -2.19 3.03 0.00 -1.87 -3.42 119.26 120.76 1kj2 h ALA 88 Ca -0.30 0.05 -0.41 0.00 0.00 0.00 0.00 54.91 54.25 1kj2 h ALA 88 Cb 1.19 1.13 -0.14 0.00 0.00 0.00 0.00 17.79 19.97 1kj2 h ALA 88 CO 0.47 -0.54 -0.60 -1.83 0.00 0.00 0.00 179.25 176.76 1kj2 s GLU 89 N -4.29 1.55 1.01 0.00 4.04 -1.26 -5.01 118.70 114.73 1kj2 s GLU 89 Ca -0.06 -1.86 -0.21 0.00 0.04 0.00 0.00 54.97 52.87 1kj2 s GLU 89 Cb 0.05 -0.45 -0.14 0.00 0.02 0.00 0.00 34.13 33.61 1kj2 s GLU 89 CO 0.32 -0.30 -0.98 -2.30 -1.84 0.00 0.00 175.26 170.16 1kj2 n PRO 90 N -0.58 -0.15 -4.03 -4.83 -0.02 -1.26 -4.88 135.00 119.24 1kj2 n PRO 90 Ca -0.01 -0.04 -0.18 0.00 -2.02 0.00 0.00 63.50 61.25 1kj2 n PRO 90 Cb 0.66 -1.12 -0.16 0.00 -0.02 0.00 0.00 33.50 32.86 1kj2 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1kj2 s LYS 91 N -2.23 0.52 -0.02 -0.52 2.20 -1.00 -4.96 119.74 113.73 1kj2 s LYS 91 Ca 0.41 -0.01 0.07 0.00 -0.36 0.00 0.00 55.97 56.08 1kj2 s LYS 91 Cb -0.06 -0.62 -0.02 0.00 -1.51 0.00 0.00 37.83 35.62 1kj2 s LYS 91 CO 0.73 -0.10 -0.23 0.99 -0.36 0.00 0.00 175.35 176.38 1kj2 s THR 92 N 0.94 2.35 -0.09 3.43 2.01 -1.26 -1.01 115.64 122.00 1kj2 s THR 92 Ca -0.11 -1.02 0.00 0.00 0.31 0.00 0.00 61.69 60.88 1kj2 s THR 92 Cb -0.14 -1.85 0.02 0.00 0.01 0.00 0.00 72.50 70.54 1kj2 s THR 92 CO -0.01 0.57 -0.08 -0.69 -0.69 0.00 0.00 174.62 173.72 1kj2 s VAL 93 N -0.66 0.95 0.21 3.82 1.01 -0.93 -4.94 120.40 119.86 1kj2 s VAL 93 Ca 0.11 -0.28 -0.14 0.00 0.00 0.00 0.00 61.98 61.66 1kj2 s VAL 93 Cb -0.10 -0.96 -0.08 0.00 0.00 0.00 0.00 36.38 35.24 1kj2 s VAL 93 CO -0.00 0.35 0.61 -0.31 0.00 0.00 0.00 175.10 175.74 1kj2 s TYR 94 N 1.46 3.54 0.27 5.22 2.02 -1.26 -0.72 117.35 127.87 1kj2 s TYR 94 Ca -0.00 1.11 -0.29 0.00 -0.37 0.00 0.00 57.07 57.51 1kj2 s TYR 94 Cb -0.13 -2.42 -0.10 0.00 -0.40 0.00 0.00 41.96 38.91 1kj2 s TYR 94 CO -0.05 0.33 1.27 -0.46 -1.57 0.00 0.00 175.55 175.06 1kj2 s TRP 95 N -1.63 3.24 -0.13 2.71 -0.00 0.13 -4.84 118.94 118.41 1kj2 s TRP 95 Ca 0.43 1.40 -0.00 0.00 -0.00 0.00 0.00 56.10 57.93 1kj2 s TRP 95 Cb -0.14 -3.57 0.02 0.00 -0.00 0.00 0.00 33.47 29.79 1kj2 s TRP 95 CO 0.20 -1.61 -0.11 0.34 -0.00 0.00 0.00 176.95 175.77 1kj2 s ASP 96 N -0.24 2.45 0.58 5.86 -1.08 -1.26 -4.81 116.67 118.17 1kj2 s ASP 96 Ca 0.51 -0.40 0.28 0.00 -0.52 0.00 0.00 52.55 52.42 1kj2 s ASP 96 Cb -0.37 -1.01 1.57 0.00 -1.46 0.00 0.00 42.92 41.65 1kj2 s ASP 96 CO 0.45 -0.09 2.04 0.03 0.52 0.00 0.00 175.17 178.11 1kj2 h ARG 97 N 8.11 0.00 -0.51 4.34 3.08 -1.96 -1.23 114.38 126.23 1kj2 h ARG 97 Ca -0.34 0.00 0.00 0.00 0.07 0.00 0.00 59.98 59.71 1kj2 h ARG 97 Cb 1.13 0.00 0.00 0.00 0.08 0.00 0.00 29.97 31.18 1kj2 h ARG 97 CO 0.47 0.00 0.00 -0.25 -1.07 0.00 0.00 179.97 179.12 1kj2 n ASP 98 N -3.86 2.71 0.00 7.04 8.00 -1.26 -4.90 116.55 124.28 1kj2 n ASP 98 Ca 0.04 -2.08 0.00 0.00 0.71 0.00 0.00 54.79 53.46 1kj2 n ASP 98 Cb 0.44 -0.35 0.00 0.00 -0.02 0.00 0.00 41.12 41.18 1kj2 n ASP 98 CO 0.00 0.00 0.00 0.23 -0.39 0.00 0.00 177.20 177.04