#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1rk1 s GLN 2 N 0.00 2.29 -0.04 0.38 0.74 -1.26 -4.17 119.66 117.60 1rk1 s GLN 2 Ca 0.00 -0.57 0.04 0.00 0.05 0.00 0.00 55.36 54.88 1rk1 s GLN 2 Cb 0.00 -2.01 -0.00 0.00 1.10 0.00 0.00 33.01 32.10 1rk1 s GLN 2 CO 0.00 -0.14 -0.16 0.15 -0.55 0.00 0.00 175.29 174.59 1rk1 s LYS 3 N 1.19 1.73 0.09 1.67 1.02 0.02 -4.93 119.74 120.54 1rk1 s LYS 3 Ca -0.02 -0.57 -0.30 0.00 0.02 0.00 0.00 55.97 55.10 1rk1 s LYS 3 Cb -0.14 -1.50 -0.06 0.00 -0.52 0.00 0.00 37.83 35.61 1rk1 s LYS 3 CO -0.06 0.21 1.16 0.99 -0.92 0.00 0.00 175.35 176.74 1rk1 s THR 4 N 0.11 4.02 0.37 2.17 2.01 -1.26 -2.57 115.64 120.49 1rk1 s THR 4 Ca -0.05 1.52 -0.27 0.00 0.31 0.00 0.00 61.69 63.20 1rk1 s THR 4 Cb -0.12 -3.97 -0.09 0.00 0.01 0.00 0.00 72.50 68.33 1rk1 s THR 4 CO 0.02 0.16 1.29 -2.16 -0.69 0.00 0.00 174.62 173.24 1rk1 s PRO 5 N 0.66 4.18 -0.09 4.92 0.04 -1.26 -4.51 135.00 138.93 1rk1 s PRO 5 Ca 0.56 2.15 -0.15 0.00 0.04 0.00 0.00 61.00 63.59 1rk1 s PRO 5 Cb -0.29 -2.91 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 1rk1 s PRO 5 CO 0.31 -0.31 0.39 -0.65 0.04 0.00 0.00 177.00 176.77 1rk1 s GLN 6 N -2.01 4.14 -0.22 4.56 -1.52 0.16 -4.89 119.66 119.88 1rk1 s GLN 6 Ca 0.53 0.31 -0.00 0.00 -1.95 0.00 0.00 55.36 54.24 1rk1 s GLN 6 Cb -0.38 -3.35 0.02 0.00 -0.22 0.00 0.00 33.01 29.08 1rk1 s GLN 6 CO 0.50 0.38 -0.11 0.42 -0.25 0.00 0.00 175.29 176.22 1rk1 s ILE 7 N -0.04 2.56 -0.10 1.08 1.01 -1.26 -0.72 121.20 123.73 1rk1 s ILE 7 Ca 0.22 -1.02 0.03 0.00 0.00 0.00 0.00 60.65 59.89 1rk1 s ILE 7 Cb -0.15 -2.24 -0.00 0.00 0.01 0.00 0.00 42.46 40.07 1rk1 s ILE 7 CO 0.09 0.31 -0.22 -1.10 0.00 0.00 0.00 174.94 174.02 1rk1 s GLN 8 N 1.30 3.08 -0.13 2.79 -0.21 -0.49 -4.99 119.66 121.01 1rk1 s GLN 8 Ca 0.01 -0.84 0.03 0.00 0.02 0.00 0.00 55.36 54.58 1rk1 s GLN 8 Cb -0.16 -2.35 0.01 0.00 1.00 0.00 0.00 33.01 31.51 1rk1 s GLN 8 CO -0.07 0.20 -0.22 0.08 -2.12 0.00 0.00 175.29 173.16 1rk1 s VAL 9 N 0.30 2.02 0.08 1.09 1.01 -1.26 -0.16 120.40 123.48 1rk1 s VAL 9 Ca -0.16 -0.96 -0.26 0.00 0.00 0.00 0.00 61.98 60.60 1rk1 s VAL 9 Cb -0.17 -1.78 0.08 0.00 0.00 0.00 0.00 36.38 34.51 1rk1 s VAL 9 CO 0.08 0.54 0.70 -0.72 0.00 0.00 0.00 175.10 175.71 1rk1 s TYR 10 N 0.73 -0.49 0.27 5.22 1.13 -0.35 -4.65 117.35 119.22 1rk1 s TYR 10 Ca -0.09 0.37 0.04 0.00 -1.41 0.00 0.00 57.07 55.98 1rk1 s TYR 10 Cb -0.16 0.54 -0.03 0.00 -1.10 0.00 0.00 41.96 41.21 1rk1 s TYR 10 CO 0.00 -0.72 0.41 -1.54 -2.51 0.00 0.00 175.55 171.19 1rk1 s SER 11 N -2.49 6.30 0.07 -0.18 1.04 -1.26 0.55 113.70 117.74 1rk1 s SER 11 Ca 0.01 0.15 -0.19 0.00 0.48 0.00 0.00 55.95 56.41 1rk1 s SER 11 Cb -0.01 -1.88 -0.10 0.00 0.10 0.00 0.00 66.02 64.13 1rk1 s SER 11 CO -0.09 -0.14 1.46 -0.09 0.98 0.00 0.00 173.24 175.36 1rk1 h ARG 12 N 1.06 0.44 -6.41 4.02 9.65 -1.25 -3.45 114.38 118.44 1rk1 h ARG 12 Ca -0.51 -0.17 -0.62 0.00 -1.10 0.00 0.00 59.98 57.58 1rk1 h ARG 12 Cb 1.23 -0.02 -0.14 0.00 -1.39 0.00 0.00 29.97 29.65 1rk1 h ARG 12 CO 0.61 0.69 -0.73 -1.01 2.80 0.00 0.00 179.97 182.33 1rk1 s HIS 13 N -4.71 2.57 0.23 2.20 3.76 -1.26 -5.03 115.29 113.05 1rk1 s HIS 13 Ca -0.14 -0.25 -0.32 0.00 -0.15 0.00 0.00 55.06 54.21 1rk1 s HIS 13 Cb 0.07 -1.23 -0.13 0.00 1.11 0.00 0.00 32.58 32.40 1rk1 s HIS 13 CO 0.76 0.55 1.49 -2.30 -0.85 0.00 0.00 174.74 174.39 1rk1 n PRO 14 N -0.14 2.21 -1.76 8.40 -0.02 -1.26 -4.82 135.00 137.61 1rk1 n PRO 14 Ca -0.10 0.79 -0.42 0.00 -2.02 0.00 0.00 63.50 61.75 1rk1 n PRO 14 Cb 0.56 -2.50 -0.03 0.00 -0.02 0.00 0.00 33.50 31.51 1rk1 n PRO 14 CO 0.00 0.00 0.00 -1.25 1.98 0.00 0.00 175.50 176.23 1rk1 s PRO 15 N -0.06 4.14 -0.12 0.52 0.04 -1.26 -5.00 135.00 133.25 1rk1 s PRO 15 Ca 0.70 2.57 -0.02 0.00 0.04 0.00 0.00 61.00 64.29 1rk1 s PRO 15 Cb -0.62 -3.11 0.04 0.00 0.04 0.00 0.00 34.50 30.84 1rk1 s PRO 15 CO 0.46 -0.73 -0.01 -1.21 0.04 0.00 0.00 177.00 175.55 1rk1 s GLU 16 N 1.25 0.86 0.26 4.56 2.02 -1.26 -5.12 118.70 121.27 1rk1 s GLU 16 Ca 0.74 -0.18 -0.30 0.00 0.02 0.00 0.00 54.97 55.25 1rk1 s GLU 16 Cb -0.48 -1.52 -0.14 0.00 0.10 0.00 0.00 34.13 32.09 1rk1 s GLU 16 CO 0.32 -0.41 1.28 0.09 0.02 0.00 0.00 175.26 176.56 1rk1 n ASN 17 N 5.05 2.31 0.00 -0.19 3.02 -1.26 -1.44 115.26 122.76 1rk1 n ASN 17 Ca -0.09 1.16 0.00 0.00 -0.03 0.00 0.00 54.58 55.62 1rk1 n ASN 17 Cb 0.49 -1.38 0.00 0.00 -0.61 0.00 0.00 39.78 38.27 1rk1 n ASN 17 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1rk1 n GLY 18 N 1.72 1.88 3.43 7.41 0.00 -0.07 -4.99 105.19 114.56 1rk1 n GLY 18 Ca 0.10 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.78 1rk1 n GLY 18 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rk1 s LYS 19 N -0.09 3.56 0.34 1.61 2.47 -0.52 -5.00 119.74 122.11 1rk1 s LYS 19 Ca 0.00 -0.56 -0.27 0.00 -1.56 0.00 0.00 55.97 53.59 1rk1 s LYS 19 Cb 0.00 -2.97 -0.13 0.00 -1.46 0.00 0.00 37.83 33.27 1rk1 s LYS 19 CO 0.00 0.06 0.99 -2.30 0.16 0.00 0.00 175.35 174.26 1rk1 n PRO 20 N 4.08 1.33 -1.65 4.03 -0.02 -1.26 -4.30 135.00 137.21 1rk1 n PRO 20 Ca -0.17 0.47 -0.01 0.00 -2.02 0.00 0.00 63.50 61.77 1rk1 n PRO 20 Cb 0.52 -1.89 -0.00 0.00 -0.02 0.00 0.00 33.50 32.10 1rk1 n PRO 20 CO 0.00 0.00 0.00 -1.71 1.98 0.00 0.00 175.50 175.77 1rk1 n ASN 21 N 1.02 -0.12 -3.84 2.55 2.85 0.45 -4.99 115.26 113.18 1rk1 n ASN 21 Ca 0.09 -1.14 -0.18 0.00 -0.11 0.00 0.00 54.58 53.24 1rk1 n ASN 21 Cb 0.35 0.21 -0.16 0.00 1.24 0.00 0.00 39.78 41.41 1rk1 n ASN 21 CO 0.00 0.00 0.00 -0.63 -2.11 0.00 0.00 177.26 174.52 1rk1 s ILE 22 N -2.55 0.33 -0.15 -1.44 1.01 -1.26 -2.14 121.20 114.99 1rk1 s ILE 22 Ca 0.02 0.01 -0.07 0.00 0.00 0.00 0.00 60.65 60.61 1rk1 s ILE 22 Cb -0.00 -0.40 -0.04 0.00 0.01 0.00 0.00 42.46 42.03 1rk1 s ILE 22 CO 0.01 0.18 0.09 -0.22 0.00 0.00 0.00 174.94 175.00 1rk1 s LEU 23 N 1.04 4.01 0.06 2.97 2.96 -0.18 -0.62 118.68 128.91 1rk1 s LEU 23 Ca -0.09 0.23 0.09 0.00 -0.22 0.00 0.00 54.13 54.14 1rk1 s LEU 23 Cb -0.14 -1.99 -0.03 0.00 0.50 0.00 0.00 46.19 44.53 1rk1 s LEU 23 CO -0.01 0.28 -0.26 0.20 -1.32 0.00 0.00 176.35 175.24 1rk1 s ASN 24 N -0.25 3.14 -0.29 3.68 0.01 0.19 -1.43 114.94 119.98 1rk1 s ASN 24 Ca 0.09 -0.62 -0.01 0.00 -0.71 0.00 0.00 52.86 51.61 1rk1 s ASN 24 Cb -0.12 -0.27 0.09 0.00 0.41 0.00 0.00 41.25 41.37 1rk1 s ASN 24 CO 0.01 0.23 0.08 0.00 -1.51 0.00 0.00 177.10 175.91 1rk1 s TYR 26 N 1.61 3.21 -0.27 0.00 5.04 0.77 -1.40 117.35 126.30 1rk1 s TYR 26 Ca 0.08 0.00 -0.09 0.00 -2.44 0.00 0.00 57.07 54.62 1rk1 s TYR 26 Cb -0.17 -2.70 -0.02 0.00 0.35 0.00 0.00 41.96 39.41 1rk1 s TYR 26 CO -0.21 -0.45 0.11 0.08 -1.34 0.00 0.00 175.55 173.74 1rk1 s VAL 27 N 2.07 4.52 0.28 3.14 1.01 -0.37 -1.39 120.40 129.65 1rk1 s VAL 27 Ca 0.13 -0.23 0.02 0.00 0.00 0.00 0.00 61.98 61.90 1rk1 s VAL 27 Cb -0.16 -3.19 -0.06 0.00 0.00 0.00 0.00 36.38 32.97 1rk1 s VAL 27 CO 0.12 0.23 0.07 0.42 0.00 0.00 0.00 175.10 175.94 1rk1 s THR 28 N 1.63 0.80 -1.46 3.92 -4.23 0.10 -1.34 115.64 115.06 1rk1 s THR 28 Ca 0.06 -2.00 -0.10 0.00 -1.18 0.00 0.00 61.69 58.47 1rk1 s THR 28 Cb -0.16 -2.65 0.05 0.00 1.34 0.00 0.00 72.50 71.08 1rk1 s THR 28 CO 0.05 -0.04 0.83 0.00 -0.54 0.00 0.00 174.62 174.93 1rk1 n GLN 29 N -0.53 -5.41 -4.30 3.99 6.02 -0.56 0.37 117.38 116.97 1rk1 n GLN 29 Ca -0.01 0.70 -0.24 0.00 -0.01 0.00 0.00 57.00 57.43 1rk1 n GLN 29 Cb 0.66 -5.58 -0.08 0.00 1.02 0.00 0.00 30.24 26.26 1rk1 n GLN 29 CO 0.00 0.00 0.00 -0.59 -1.01 0.00 0.00 177.06 175.46 1rk1 s PHE 30 N -3.20 2.66 -0.28 1.08 -0.71 -1.12 -4.25 117.98 112.16 1rk1 s PHE 30 Ca 0.51 -0.22 -0.22 0.00 -1.04 0.00 0.00 56.93 55.96 1rk1 s PHE 30 Cb -0.25 -1.22 0.11 0.00 -1.21 0.00 0.00 43.02 40.45 1rk1 s PHE 30 CO 0.63 0.59 0.90 -1.58 -1.34 0.00 0.00 175.22 174.42 1rk1 s HIS 31 N -2.10 -0.65 1.14 3.49 2.46 -1.06 -0.40 115.29 118.17 1rk1 s HIS 31 Ca 0.29 1.47 -0.15 0.00 0.47 0.00 0.00 55.06 57.14 1rk1 s HIS 31 Cb -0.07 0.38 0.26 0.00 -0.13 0.00 0.00 32.58 33.02 1rk1 s HIS 31 CO 0.18 -0.32 1.06 -1.25 -2.47 0.00 0.00 174.74 171.94 1rk1 s PRO 32 N 0.71 -0.74 0.41 2.88 0.04 -1.26 -0.80 135.00 136.24 1rk1 s PRO 32 Ca -0.02 0.42 0.16 0.00 0.04 0.00 0.00 61.00 61.61 1rk1 s PRO 32 Cb -0.05 -1.61 0.90 0.00 0.04 0.00 0.00 34.50 33.78 1rk1 s PRO 32 CO -0.09 -3.50 1.89 -1.00 0.04 0.00 0.00 177.00 174.34 1rk1 h PRO 33 N -2.44 0.00 -6.52 0.56 0.13 -1.98 -3.45 132.00 118.30 1rk1 h PRO 33 Ca -0.54 0.00 -0.57 0.00 -0.87 0.00 0.00 66.00 64.02 1rk1 h PRO 33 Cb 1.33 0.00 0.05 0.00 0.13 0.00 0.00 31.00 32.51 1rk1 h PRO 33 CO 0.48 0.29 0.91 1.58 -0.23 0.00 0.00 178.00 181.04 1rk1 n HIS 34 N -3.98 2.43 -3.53 1.56 -0.00 -1.26 -4.94 115.22 105.50 1rk1 n HIS 34 Ca -0.02 0.14 -0.13 0.00 0.46 0.00 0.00 57.72 58.18 1rk1 n HIS 34 Cb 0.36 -2.61 -0.04 0.00 -0.12 0.00 0.00 29.99 27.58 1rk1 n HIS 34 CO 0.00 0.00 0.00 -1.50 0.46 0.00 0.00 176.34 175.30 1rk1 s ILE 35 N 1.49 0.00 -0.12 3.57 2.07 -1.26 -4.61 121.20 122.34 1rk1 s ILE 35 Ca 0.80 0.00 0.02 0.00 -1.41 0.00 0.00 60.65 60.06 1rk1 s ILE 35 Cb -0.62 -1.00 0.01 0.00 0.13 0.00 0.00 42.46 40.99 1rk1 s ILE 35 CO 0.38 0.00 -0.18 -1.61 -1.91 0.00 0.00 174.94 171.62 1rk1 s GLU 36 N -1.85 2.51 -0.08 3.50 2.02 -0.49 -4.99 118.70 119.32 1rk1 s GLU 36 Ca -0.03 -0.67 0.02 0.00 0.02 0.00 0.00 54.97 54.32 1rk1 s GLU 36 Cb -0.00 -2.08 0.01 0.00 0.10 0.00 0.00 34.13 32.15 1rk1 s GLU 36 CO 0.00 -0.04 -0.14 0.42 0.02 0.00 0.00 175.26 175.52 1rk1 s ILE 37 N 0.92 1.31 -0.01 -1.63 1.01 -1.26 -1.09 121.20 120.45 1rk1 s ILE 37 Ca -0.07 -0.57 0.01 0.00 0.00 0.00 0.00 60.65 60.02 1rk1 s ILE 37 Cb -0.15 -1.19 0.00 0.00 0.01 0.00 0.00 42.46 41.13 1rk1 s ILE 37 CO -0.02 0.40 -0.02 -1.58 0.00 0.00 0.00 174.94 173.72 1rk1 s GLN 38 N 0.71 0.24 -0.10 2.79 0.74 -0.62 -5.00 119.66 118.42 1rk1 s GLN 38 Ca -0.13 -0.07 -0.04 0.00 0.05 0.00 0.00 55.36 55.17 1rk1 s GLN 38 Cb -0.16 -0.26 -0.04 0.00 1.10 0.00 0.00 33.01 33.65 1rk1 s GLN 38 CO 0.03 0.03 0.05 -1.64 -0.55 0.00 0.00 175.29 173.21 1rk1 s MET 39 N 0.10 3.13 -0.01 1.67 -1.94 -1.26 -0.43 119.30 120.56 1rk1 s MET 39 Ca -0.01 -0.32 0.05 0.00 -1.71 0.00 0.00 55.69 53.70 1rk1 s MET 39 Cb -0.03 -2.93 -0.01 0.00 2.01 0.00 0.00 34.83 33.87 1rk1 s MET 39 CO -0.00 0.73 -0.15 -0.51 -0.01 0.00 0.00 175.02 175.08 1rk1 s LEU 40 N -0.95 2.04 -0.22 -0.03 1.43 0.61 -0.78 118.68 120.78 1rk1 s LEU 40 Ca 0.14 -0.28 -0.02 0.00 -1.03 0.00 0.00 54.13 52.95 1rk1 s LEU 40 Cb -0.12 -0.75 0.01 0.00 0.03 0.00 0.00 46.19 45.37 1rk1 s LEU 40 CO 0.03 0.17 -0.09 -0.75 0.23 0.00 0.00 176.35 175.94 1rk1 s LYS 41 N -0.39 3.09 -1.53 1.70 2.20 0.13 -1.38 119.74 123.57 1rk1 s LYS 41 Ca 0.05 -0.80 -0.11 0.00 -0.36 0.00 0.00 55.97 54.76 1rk1 s LYS 41 Cb -0.06 -2.88 0.08 0.00 -1.51 0.00 0.00 37.83 33.46 1rk1 s LYS 41 CO -0.00 -0.27 0.77 0.09 -0.36 0.00 0.00 175.35 175.58 1rk1 n ASN 42 N 4.71 -2.93 0.00 1.43 3.02 0.62 -0.47 115.26 121.64 1rk1 n ASN 42 Ca -0.18 -0.90 0.00 0.00 -0.03 0.00 0.00 54.58 53.46 1rk1 n ASN 42 Cb 0.49 -3.39 0.00 0.00 -0.61 0.00 0.00 39.78 36.27 1rk1 n ASN 42 CO 0.00 0.00 0.00 0.61 -2.62 0.00 0.00 177.26 175.25 1rk1 n GLY 43 N -1.65 1.07 3.53 7.41 0.00 -1.26 -5.00 105.19 109.28 1rk1 n GLY 43 Ca -0.07 0.00 -0.34 0.00 0.00 0.00 0.00 46.02 45.61 1rk1 n GLY 43 CO 0.00 0.00 0.00 1.25 0.00 0.00 0.00 173.32 174.57 1rk1 s LYS 44 N -0.12 3.36 0.23 1.61 2.20 0.38 -5.05 119.74 122.35 1rk1 s LYS 44 Ca 0.00 -0.52 -0.32 0.00 -0.36 0.00 0.00 55.97 54.77 1rk1 s LYS 44 Cb 0.00 -2.81 -0.12 0.00 -1.51 0.00 0.00 37.83 33.39 1rk1 s LYS 44 CO 0.00 0.40 1.63 1.17 -0.36 0.00 0.00 175.35 178.19 1rk1 n LYS 45 N 3.05 2.58 -2.88 4.03 4.81 -1.26 0.22 118.16 128.71 1rk1 n LYS 45 Ca -0.18 0.93 -0.41 0.00 -0.87 0.00 0.00 58.31 57.78 1rk1 n LYS 45 Cb 0.53 -2.72 -0.04 0.00 0.02 0.00 0.00 35.03 32.82 1rk1 n LYS 45 CO 0.00 0.00 0.00 0.42 1.17 0.00 0.00 177.40 178.99 1rk1 s ILE 46 N 0.66 4.94 0.04 3.15 1.01 0.04 -4.82 121.20 126.21 1rk1 s ILE 46 Ca 0.72 1.73 -0.17 0.00 0.00 0.00 0.00 60.65 62.93 1rk1 s ILE 46 Cb -0.55 -4.17 -0.23 0.00 0.01 0.00 0.00 42.46 37.52 1rk1 s ILE 46 CO 0.40 0.16 1.15 1.55 0.00 0.00 0.00 174.94 178.20 1rk1 h PRO 47 N 6.90 0.56 -3.85 2.79 0.13 -1.93 -3.40 132.00 133.21 1rk1 h PRO 47 Ca -0.38 -0.60 -0.74 0.00 -0.87 0.00 0.00 66.00 63.41 1rk1 h PRO 47 Cb 1.19 0.17 -0.12 0.00 0.13 0.00 0.00 31.00 32.37 1rk1 h PRO 47 CO 0.77 1.21 2.32 1.17 -0.23 0.00 0.00 178.00 183.25 1rk1 n LYS 48 N -4.04 3.35 -4.27 0.86 4.81 -1.26 -4.95 118.16 112.67 1rk1 n LYS 48 Ca -0.11 -3.26 -0.34 0.00 -0.87 0.00 0.00 58.31 53.73 1rk1 n LYS 48 Cb 0.77 -3.07 -0.14 0.00 0.02 0.00 0.00 35.03 32.61 1rk1 n LYS 48 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 1rk1 s VAL 49 N 1.48 3.21 -0.16 3.15 1.01 -1.26 -4.56 120.40 123.27 1rk1 s VAL 49 Ca 0.43 -0.57 -0.11 0.00 0.00 0.00 0.00 61.98 61.72 1rk1 s VAL 49 Cb 0.10 -2.41 -0.05 0.00 0.00 0.00 0.00 36.38 34.02 1rk1 s VAL 49 CO -0.02 0.47 0.20 -1.61 0.00 0.00 0.00 175.10 174.15 1rk1 s GLU 50 N 0.97 4.03 -0.18 2.72 2.02 -0.16 -4.91 118.70 123.19 1rk1 s GLU 50 Ca -0.01 -0.05 -0.09 0.00 0.02 0.00 0.00 54.97 54.83 1rk1 s GLU 50 Cb -0.15 -3.36 -0.05 0.00 0.10 0.00 0.00 34.13 30.68 1rk1 s GLU 50 CO -0.00 0.41 0.14 -1.64 0.02 0.00 0.00 175.26 174.19 1rk1 s MET 51 N -0.02 4.01 0.37 1.61 -1.94 -1.26 -1.18 119.30 120.90 1rk1 s MET 51 Ca 0.13 -0.18 -0.12 0.00 -1.71 0.00 0.00 55.69 53.81 1rk1 s MET 51 Cb -0.12 -3.36 0.05 0.00 2.01 0.00 0.00 34.83 33.40 1rk1 s MET 51 CO 0.02 0.41 0.72 -1.13 -0.01 0.00 0.00 175.02 175.03 1rk1 n SER 52 N 3.15 -2.07 -3.95 3.03 3.41 0.12 -4.99 113.62 112.32 1rk1 n SER 52 Ca -0.17 -2.58 -0.29 0.00 -0.26 0.00 0.00 58.87 55.57 1rk1 n SER 52 Cb 0.53 3.50 0.01 0.00 -0.26 0.00 0.00 64.21 67.98 1rk1 n SER 52 CO 0.00 0.00 0.00 0.47 -0.16 0.00 0.00 175.04 175.35 1rk1 n ASP 53 N -1.53 -3.45 -4.73 4.04 8.00 -1.26 -0.11 116.55 117.50 1rk1 n ASP 53 Ca -0.07 -0.86 -0.41 0.00 0.71 0.00 0.00 54.79 54.16 1rk1 n ASP 53 Cb 0.57 -3.61 -0.04 0.00 -0.02 0.00 0.00 41.12 38.02 1rk1 n ASP 53 CO 0.00 0.00 0.00 -0.32 -0.39 0.00 0.00 177.20 176.49 1rk1 s MET 54 N -6.57 4.64 0.23 -1.24 1.75 -1.26 -4.20 119.30 112.65 1rk1 s MET 54 Ca 0.50 1.60 -0.15 0.00 -1.25 0.00 0.00 55.69 56.39 1rk1 s MET 54 Cb -0.26 -3.32 0.06 0.00 2.84 0.00 0.00 34.83 34.15 1rk1 s MET 54 CO 0.85 0.13 0.75 -1.13 -0.65 0.00 0.00 175.02 174.97 1rk1 n SER 55 N 2.58 -1.64 -4.12 1.11 3.41 0.00 -4.99 113.62 109.97 1rk1 n SER 55 Ca 0.03 -2.01 -0.14 0.00 -0.26 0.00 0.00 58.87 56.49 1rk1 n SER 55 Cb 0.47 2.70 -0.11 0.00 -0.26 0.00 0.00 64.21 67.02 1rk1 n SER 55 CO 0.00 0.00 0.00 0.72 -0.16 0.00 0.00 175.04 175.60 1rk1 s PHE 56 N -3.12 0.88 0.32 7.33 -0.71 -1.26 -0.18 117.98 121.25 1rk1 s PHE 56 Ca 0.16 -0.61 -0.02 0.00 -1.04 0.00 0.00 56.93 55.42 1rk1 s PHE 56 Cb -0.03 -0.50 0.07 0.00 -1.21 0.00 0.00 43.02 41.34 1rk1 s PHE 56 CO 0.07 -0.05 0.44 -1.13 -1.34 0.00 0.00 175.22 173.21 1rk1 n SER 57 N 0.94 0.41 -0.32 1.98 3.41 -0.84 -4.89 113.62 114.31 1rk1 n SER 57 Ca -0.19 -1.39 0.06 0.00 -0.26 0.00 0.00 58.87 57.09 1rk1 n SER 57 Cb 0.56 -0.31 0.26 0.00 -0.26 0.00 0.00 64.21 64.47 1rk1 n SER 57 CO 0.00 0.00 0.00 0.11 -0.16 0.00 0.00 175.04 174.99 1rk1 h LYS 58 N 0.00 0.94 -0.49 4.33 1.57 -2.02 -0.74 116.57 120.16 1rk1 h LYS 58 Ca -0.15 -0.06 0.00 0.00 -1.87 0.00 0.00 60.65 58.58 1rk1 h LYS 58 Cb 0.49 -0.21 0.00 0.00 0.08 0.00 0.00 32.23 32.59 1rk1 h LYS 58 CO 0.14 0.62 0.00 -0.40 -0.57 0.00 0.00 179.45 179.24 1rk1 n ASP 59 N -4.55 1.77 0.00 0.86 3.85 -1.26 -4.91 116.55 112.32 1rk1 n ASP 59 Ca 0.16 -2.12 0.00 0.00 -0.71 0.00 0.00 54.79 52.12 1rk1 n ASP 59 Cb 0.30 -0.32 0.00 0.00 -1.35 0.00 0.00 41.12 39.75 1rk1 n ASP 59 CO 0.00 0.00 0.00 0.79 -1.01 0.00 0.00 177.20 176.98 1rk1 n TRP 60 N 0.20 0.00 -2.27 2.11 7.02 -0.28 -5.00 117.44 119.22 1rk1 n TRP 60 Ca 0.08 0.00 -0.36 0.00 -1.02 0.00 0.00 57.50 56.20 1rk1 n TRP 60 Cb 0.34 -0.68 -0.00 0.00 -2.42 0.00 0.00 31.31 28.55 1rk1 n TRP 60 CO 0.00 0.00 0.00 -1.54 -2.02 0.00 0.00 177.69 174.13 1rk1 s SER 61 N -2.44 5.97 0.37 -0.99 1.04 -1.26 -4.69 113.70 111.70 1rk1 s SER 61 Ca 0.00 2.24 -0.17 0.00 0.48 0.00 0.00 55.95 58.50 1rk1 s SER 61 Cb 0.00 -2.59 -0.10 0.00 0.10 0.00 0.00 66.02 63.43 1rk1 s SER 61 CO 0.00 -1.05 0.82 -0.36 0.98 0.00 0.00 173.24 173.63 1rk1 s PHE 62 N -1.66 3.35 -0.01 5.02 0.40 0.46 -1.99 117.98 123.56 1rk1 s PHE 62 Ca 0.68 1.37 0.02 0.00 -0.60 0.00 0.00 56.93 58.40 1rk1 s PHE 62 Cb -0.26 -2.66 -0.00 0.00 0.51 0.00 0.00 43.02 40.61 1rk1 s PHE 62 CO 0.31 0.00 -0.06 0.71 0.70 0.00 0.00 175.22 176.88 1rk1 s TYR 63 N -2.08 0.58 -0.17 0.36 1.51 0.75 -1.49 117.35 116.81 1rk1 s TYR 63 Ca 0.57 -0.11 -0.27 0.00 -1.01 0.00 0.00 57.07 56.25 1rk1 s TYR 63 Cb -0.10 -0.40 0.07 0.00 -0.11 0.00 0.00 41.96 41.42 1rk1 s TYR 63 CO 0.16 -0.03 0.68 -1.50 -1.11 0.00 0.00 175.55 173.75 1rk1 s ILE 64 N -0.02 0.00 -0.11 2.71 2.07 -0.45 -0.82 121.20 124.60 1rk1 s ILE 64 Ca 0.01 -0.01 -0.00 0.00 -1.41 0.00 0.00 60.65 59.23 1rk1 s ILE 64 Cb -0.04 -0.97 -0.02 0.00 0.13 0.00 0.00 42.46 41.55 1rk1 s ILE 64 CO -0.00 -0.01 -0.08 -0.22 -1.91 0.00 0.00 174.94 172.72 1rk1 s LEU 65 N -0.28 3.02 -0.10 8.50 2.96 0.84 -1.23 118.68 132.39 1rk1 s LEU 65 Ca -0.05 -0.15 0.02 0.00 -0.22 0.00 0.00 54.13 53.74 1rk1 s LEU 65 Cb -0.03 -1.68 -0.01 0.00 0.50 0.00 0.00 46.19 44.97 1rk1 s LEU 65 CO 0.05 0.26 -0.17 0.00 -1.32 0.00 0.00 176.35 175.16 1rk1 s ALA 66 N -0.17 2.46 0.08 5.97 0.00 -0.49 0.16 121.76 129.77 1rk1 s ALA 66 Ca 0.02 -0.94 -0.10 0.00 0.00 0.00 0.00 51.96 50.93 1rk1 s ALA 66 Cb -0.13 -1.01 0.01 0.00 0.00 0.00 0.00 23.12 21.99 1rk1 s ALA 66 CO 0.03 0.33 0.23 -3.38 0.00 0.00 0.00 175.76 172.97 1rk1 s HIS 67 N 0.11 0.06 0.01 0.00 -3.43 -0.32 -0.27 115.29 111.44 1rk1 s HIS 67 Ca -0.08 -0.40 -0.25 0.00 -0.80 0.00 0.00 55.06 53.53 1rk1 s HIS 67 Cb -0.15 0.00 0.06 0.00 -1.43 0.00 0.00 32.58 31.06 1rk1 s HIS 67 CO 0.05 -0.54 0.56 -0.08 -2.00 0.00 0.00 174.74 172.73 1rk1 s THR 68 N -3.47 0.02 0.40 -5.38 -1.32 -0.51 -0.99 115.64 104.38 1rk1 s THR 68 Ca 0.02 -0.17 -0.23 0.00 -1.21 0.00 0.00 61.69 60.10 1rk1 s THR 68 Cb 0.03 -0.94 -0.10 0.00 -1.51 0.00 0.00 72.50 69.98 1rk1 s THR 68 CO -0.09 -0.09 0.99 -1.61 -2.21 0.00 0.00 174.62 171.61 1rk1 s GLU 69 N -1.89 4.26 -0.01 7.08 2.02 -1.26 -1.01 118.70 127.88 1rk1 s GLU 69 Ca -0.08 1.34 -0.28 0.00 0.02 0.00 0.00 54.97 55.96 1rk1 s GLU 69 Cb -0.01 -2.47 0.09 0.00 0.10 0.00 0.00 34.13 31.84 1rk1 s GLU 69 CO 0.03 -0.03 0.79 -0.59 0.02 0.00 0.00 175.26 175.48 1rk1 s PHE 70 N -1.82 -0.48 -0.31 1.61 -0.71 -0.91 -4.86 117.98 110.50 1rk1 s PHE 70 Ca 0.58 0.59 0.03 0.00 -1.04 0.00 0.00 56.93 57.09 1rk1 s PHE 70 Cb -0.17 0.49 0.09 0.00 -1.21 0.00 0.00 43.02 42.21 1rk1 s PHE 70 CO 0.22 -0.59 -0.01 0.99 -1.34 0.00 0.00 175.22 174.50 1rk1 s THR 71 N -2.28 2.27 0.53 -4.49 2.01 -1.26 -0.42 115.64 112.00 1rk1 s THR 71 Ca -0.02 -2.08 -0.21 0.00 0.31 0.00 0.00 61.69 59.69 1rk1 s THR 71 Cb -0.01 -2.55 -0.05 0.00 0.01 0.00 0.00 72.50 69.90 1rk1 s THR 71 CO -0.02 -0.39 1.28 -2.16 -0.69 0.00 0.00 174.62 172.64 1rk1 s PRO 72 N 0.98 3.26 0.40 4.92 0.04 -1.26 -4.75 135.00 138.58 1rk1 s PRO 72 Ca 0.04 2.04 0.03 0.00 0.04 0.00 0.00 61.00 63.15 1rk1 s PRO 72 Cb -0.19 -2.23 -0.04 0.00 0.04 0.00 0.00 34.50 32.08 1rk1 s PRO 72 CO -0.07 -1.04 0.09 0.95 0.04 0.00 0.00 177.00 176.98 1rk1 s THR 73 N -1.41 0.88 0.24 1.26 -4.23 -1.26 -0.90 115.64 110.22 1rk1 s THR 73 Ca 0.71 -2.00 0.05 0.00 -1.18 0.00 0.00 61.69 59.27 1rk1 s THR 73 Cb -0.36 -2.47 -0.04 0.00 1.34 0.00 0.00 72.50 70.97 1rk1 s THR 73 CO 0.42 0.00 1.57 -0.08 -0.54 0.00 0.00 174.62 175.99 1rk1 h GLU 74 N 1.83 0.20 0.00 3.99 4.57 -1.98 -3.34 114.58 119.85 1rk1 h GLU 74 Ca -0.38 -0.14 -0.22 0.00 -1.18 0.00 0.00 59.36 57.44 1rk1 h GLU 74 Cb 1.27 0.02 -0.04 0.00 -0.16 0.00 0.00 28.75 29.84 1rk1 h GLU 74 CO 0.63 0.74 -1.71 0.25 -1.18 0.00 0.00 179.01 177.74 1rk1 n THR 75 N -3.86 1.21 -2.05 0.32 -2.24 -1.26 -4.96 114.28 101.45 1rk1 n THR 75 Ca -0.02 -0.73 -0.42 0.00 -2.27 0.00 0.00 64.05 60.61 1rk1 n THR 75 Cb 0.62 -0.69 -0.03 0.00 -2.10 0.00 0.00 70.33 68.13 1rk1 n THR 75 CO 0.00 0.00 0.00 -1.81 -0.57 0.00 0.00 175.07 172.69 1rk1 s ASP 76 N -5.68 6.70 0.02 3.42 1.01 -1.26 -5.03 116.67 115.85 1rk1 s ASP 76 Ca -0.05 2.55 0.06 0.00 0.71 0.00 0.00 52.55 55.82 1rk1 s ASP 76 Cb 0.08 -2.61 -0.03 0.00 1.01 0.00 0.00 42.92 41.38 1rk1 s ASP 76 CO 0.83 -0.70 -0.16 0.42 0.21 0.00 0.00 175.17 175.76 1rk1 s THR 77 N 0.52 2.94 0.12 -1.27 -4.23 -1.26 -4.77 115.64 107.69 1rk1 s THR 77 Ca 0.63 -1.03 0.08 0.00 -1.18 0.00 0.00 61.69 60.18 1rk1 s THR 77 Cb -0.41 -2.22 -0.04 0.00 1.34 0.00 0.00 72.50 71.18 1rk1 s THR 77 CO 0.37 0.41 -0.19 -0.31 -0.54 0.00 0.00 174.62 174.36 1rk1 s TYR 78 N -0.88 1.69 0.19 3.99 1.51 -1.26 -0.27 117.35 122.31 1rk1 s TYR 78 Ca 0.14 -0.45 -0.13 0.00 -1.01 0.00 0.00 57.07 55.61 1rk1 s TYR 78 Cb -0.11 -0.90 0.01 0.00 -0.11 0.00 0.00 41.96 40.85 1rk1 s TYR 78 CO 0.04 0.22 0.43 0.00 -1.11 0.00 0.00 175.55 175.13 1rk1 s ALA 79 N -1.53 -0.46 -0.09 3.71 0.00 -0.48 -0.87 121.76 122.03 1rk1 s ALA 79 Ca 0.08 -0.59 0.02 0.00 0.00 0.00 0.00 51.96 51.47 1rk1 s ALA 79 Cb -0.08 0.89 0.01 0.00 0.00 0.00 0.00 23.12 23.94 1rk1 s ALA 79 CO 0.05 -0.76 -0.15 0.00 0.00 0.00 0.00 175.76 174.90 1rk1 s ARG 81 N 0.83 3.23 -0.05 0.00 3.52 0.43 -0.11 118.95 126.80 1rk1 s ARG 81 Ca -0.10 -0.74 0.06 0.00 -0.13 0.00 0.00 55.73 54.82 1rk1 s ARG 81 Cb -0.15 -2.64 -0.01 0.00 -1.56 0.00 0.00 34.95 30.58 1rk1 s ARG 81 CO 0.01 0.02 -0.24 0.08 -0.81 0.00 0.00 175.30 174.36 1rk1 s VAL 82 N 0.82 1.96 -0.16 7.11 1.01 0.26 -1.59 120.40 129.82 1rk1 s VAL 82 Ca -0.05 -1.02 -0.00 0.00 0.00 0.00 0.00 61.98 60.91 1rk1 s VAL 82 Cb -0.15 -1.66 -0.00 0.00 0.00 0.00 0.00 36.38 34.56 1rk1 s VAL 82 CO -0.00 0.55 -0.14 -0.54 0.00 0.00 0.00 175.10 174.97 1rk1 s LYS 83 N -0.16 3.25 -0.06 2.72 1.02 -0.25 0.22 119.74 126.48 1rk1 s LYS 83 Ca -0.03 -0.73 -0.12 0.00 0.02 0.00 0.00 55.97 55.11 1rk1 s LYS 83 Cb -0.13 -2.66 0.02 0.00 -0.52 0.00 0.00 37.83 34.54 1rk1 s LYS 83 CO 0.03 0.02 0.28 -1.58 -0.92 0.00 0.00 175.35 173.17 1rk1 s HIS 84 N 0.83 -0.21 0.58 3.18 2.46 -1.26 -1.39 115.29 119.48 1rk1 s HIS 84 Ca -0.05 0.44 0.30 0.00 0.47 0.00 0.00 55.06 56.23 1rk1 s HIS 84 Cb -0.15 0.08 1.42 0.00 -0.13 0.00 0.00 32.58 33.80 1rk1 s HIS 84 CO -0.00 -0.27 1.81 -0.44 -2.47 0.00 0.00 174.74 173.37 1rk1 h ASP 85 N 4.75 0.00 0.34 9.88 3.45 -1.94 0.20 116.42 133.10 1rk1 h ASP 85 Ca -0.28 0.00 0.00 0.00 0.43 0.00 0.00 57.03 57.18 1rk1 h ASP 85 Cb 1.18 0.00 0.00 0.00 -0.56 0.00 0.00 39.33 39.95 1rk1 h ASP 85 CO 0.37 0.00 0.00 -1.54 -1.57 0.00 0.00 179.24 176.50 1rk1 n SER 86 N -3.76 0.00 -4.18 6.45 3.41 -1.26 -4.74 113.62 109.54 1rk1 n SER 86 Ca 0.13 -0.34 -0.27 0.00 -0.26 0.00 0.00 58.87 58.14 1rk1 n SER 86 Cb 0.88 -0.20 -0.16 0.00 -0.26 0.00 0.00 64.21 64.48 1rk1 n SER 86 CO 0.00 0.00 0.00 -0.04 -0.16 0.00 0.00 175.04 174.84 1rk1 s MET 87 N -2.39 1.91 0.09 4.33 -1.94 0.72 -4.92 119.30 117.10 1rk1 s MET 87 Ca 0.30 -0.70 -0.17 0.00 -1.71 0.00 0.00 55.69 53.42 1rk1 s MET 87 Cb 0.18 -1.69 -0.08 0.00 2.01 0.00 0.00 34.83 35.25 1rk1 s MET 87 CO 0.38 0.31 1.45 0.00 -0.01 0.00 0.00 175.02 177.15 1rk1 h ALA 88 N 6.08 0.39 -3.97 3.03 0.00 -1.85 -3.43 119.26 119.51 1rk1 h ALA 88 Ca -0.34 -0.33 -0.67 0.00 0.00 0.00 0.00 54.91 53.57 1rk1 h ALA 88 Cb 1.17 -0.09 -0.23 0.00 0.00 0.00 0.00 17.79 18.63 1rk1 h ALA 88 CO 0.48 0.29 -0.87 -1.21 0.00 0.00 0.00 179.25 177.94 1rk1 s GLU 89 N -4.56 1.45 0.32 0.00 2.02 -1.26 -5.09 118.70 111.58 1rk1 s GLU 89 Ca -0.13 -1.26 -0.28 0.00 0.02 0.00 0.00 54.97 53.32 1rk1 s GLU 89 Cb 0.08 -1.83 -0.13 0.00 0.10 0.00 0.00 34.13 32.35 1rk1 s GLU 89 CO 0.79 0.44 1.26 -2.30 0.02 0.00 0.00 175.26 175.48 1rk1 n PRO 90 N 1.16 1.99 -4.03 0.39 -0.02 -1.26 -4.91 135.00 128.33 1rk1 n PRO 90 Ca -0.18 0.70 -0.35 0.00 -2.02 0.00 0.00 63.50 61.65 1rk1 n PRO 90 Cb 0.53 -2.26 -0.09 0.00 -0.02 0.00 0.00 33.50 31.66 1rk1 n PRO 90 CO 0.00 0.00 0.00 0.21 1.98 0.00 0.00 175.50 177.69 1rk1 s LYS 91 N -1.64 3.86 -0.16 -0.52 2.20 0.13 -4.89 119.74 118.71 1rk1 s LYS 91 Ca 0.57 -0.33 0.00 0.00 -0.36 0.00 0.00 55.97 55.86 1rk1 s LYS 91 Cb -0.60 -3.18 0.00 0.00 -1.51 0.00 0.00 37.83 32.55 1rk1 s LYS 91 CO 0.60 0.35 -0.16 0.99 -0.36 0.00 0.00 175.35 176.77 1rk1 s THR 92 N 0.16 2.53 -0.15 3.43 2.01 -1.26 0.93 115.64 123.29 1rk1 s THR 92 Ca 0.05 -0.81 -0.02 0.00 0.31 0.00 0.00 61.69 61.22 1rk1 s THR 92 Cb -0.12 -2.07 -0.02 0.00 0.01 0.00 0.00 72.50 70.30 1rk1 s THR 92 CO 0.01 0.52 -0.09 -0.69 -0.69 0.00 0.00 174.62 173.67 1rk1 s VAL 93 N 0.96 3.31 0.10 3.82 1.01 0.85 -4.93 120.40 125.52 1rk1 s VAL 93 Ca -0.03 -0.56 -0.11 0.00 0.00 0.00 0.00 61.98 61.28 1rk1 s VAL 93 Cb -0.15 -2.43 -0.06 0.00 0.00 0.00 0.00 36.38 33.74 1rk1 s VAL 93 CO -0.03 0.50 0.45 -0.31 0.00 0.00 0.00 175.10 175.71 1rk1 s TYR 94 N 0.53 3.60 -0.03 5.22 1.51 -1.26 -0.43 117.35 126.48 1rk1 s TYR 94 Ca -0.07 0.88 -0.30 0.00 -1.01 0.00 0.00 57.07 56.58 1rk1 s TYR 94 Cb -0.15 -2.23 -0.05 0.00 -0.11 0.00 0.00 41.96 39.42 1rk1 s TYR 94 CO 0.03 0.50 1.37 -0.46 -1.11 0.00 0.00 175.55 175.88 1rk1 s TRP 95 N -1.40 2.84 -0.53 2.71 -0.00 -0.05 -4.92 118.94 117.59 1rk1 s TRP 95 Ca 0.34 0.86 -0.06 0.00 -0.00 0.00 0.00 56.10 57.24 1rk1 s TRP 95 Cb -0.14 -3.62 0.14 0.00 -0.00 0.00 0.00 33.47 29.84 1rk1 s TRP 95 CO 0.18 -2.27 0.37 0.34 -0.00 0.00 0.00 176.95 175.57 1rk1 s ASP 96 N 1.94 5.54 0.00 5.86 2.15 -1.26 -4.78 116.67 126.12 1rk1 s ASP 96 Ca 0.62 -2.27 0.14 0.00 0.43 0.00 0.00 52.55 51.46 1rk1 s ASP 96 Cb -0.29 -1.93 0.68 0.00 -0.30 0.00 0.00 42.92 41.08 1rk1 s ASP 96 CO 0.24 -0.55 1.36 -2.11 -0.17 0.00 0.00 175.17 173.94 1rk1 n ARG 97 N 4.35 0.18 0.00 4.34 1.85 -1.26 -2.63 116.66 123.49 1rk1 n ARG 97 Ca -0.00 0.16 0.11 0.00 -1.00 0.00 0.00 57.85 57.12 1rk1 n ARG 97 Cb 0.41 -1.50 0.07 0.00 -1.05 0.00 0.00 32.46 30.39 1rk1 n ARG 97 CO 0.00 0.00 0.00 -0.25 -0.01 0.00 0.00 177.63 177.37 1rk1 n ASP 98 N -1.30 2.61 0.00 2.89 8.00 -1.26 -4.83 116.55 122.67 1rk1 n ASP 98 Ca 0.06 -1.81 0.00 0.00 0.71 0.00 0.00 54.79 53.76 1rk1 n ASP 98 Cb 0.11 0.10 0.00 0.00 -0.02 0.00 0.00 41.12 41.31 1rk1 n ASP 98 CO 0.00 0.00 0.00 0.80 -0.39 0.00 0.00 177.20 177.61