#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wdk s LYS 3 N 0.00 3.76 0.50 0.54 1.02 -1.26 -4.91 119.74 119.39 2wdk s LYS 3 Ca 0.00 2.05 -0.20 0.00 0.02 0.00 0.00 55.97 57.84 2wdk s LYS 3 Cb 0.00 -4.15 -0.11 0.00 -0.52 0.00 0.00 37.83 33.06 2wdk s LYS 3 CO 0.00 -1.37 0.53 1.17 -0.92 0.00 0.00 175.35 174.77 2wdk n LYS 4 N 7.85 0.57 -4.27 1.68 3.00 -1.26 -4.58 118.16 121.14 2wdk n LYS 4 Ca 0.22 0.21 -0.19 0.00 -0.00 0.00 0.00 58.31 58.55 2wdk n LYS 4 Cb 0.44 -1.61 -0.13 0.00 0.00 0.00 0.00 35.03 33.73 2wdk n LYS 4 CO 0.00 0.00 0.00 0.08 0.00 0.00 0.00 177.40 177.48 2wdk s VAL 5 N -1.61 1.02 0.12 3.15 1.01 -1.26 -0.80 120.40 122.04 2wdk s VAL 5 Ca 0.66 -1.04 -0.00 0.00 0.00 0.00 0.00 61.98 61.59 2wdk s VAL 5 Cb -0.51 -0.95 -0.04 0.00 0.00 0.00 0.00 36.38 34.87 2wdk s VAL 5 CO 0.57 -0.08 0.02 -0.76 0.00 0.00 0.00 175.10 174.85 2wdk s LEU 6 N -1.27 2.02 -0.05 3.92 1.43 -0.20 -4.94 118.68 119.59 2wdk s LEU 6 Ca -0.00 -1.15 0.01 0.00 -1.03 0.00 0.00 54.13 51.95 2wdk s LEU 6 Cb -0.08 0.20 0.02 0.00 0.03 0.00 0.00 46.19 46.36 2wdk s LEU 6 CO 0.01 -0.66 -0.03 0.42 0.23 0.00 0.00 176.35 176.32 2wdk s THR 7 N -3.93 0.48 0.35 5.49 -4.23 -1.26 -1.05 115.64 111.48 2wdk s THR 7 Ca 0.20 -0.06 -0.17 0.00 -1.18 0.00 0.00 61.69 60.48 2wdk s THR 7 Cb 0.07 -0.53 0.06 0.00 1.34 0.00 0.00 72.50 73.44 2wdk s THR 7 CO -0.01 0.22 0.84 -0.83 -0.54 0.00 0.00 174.62 174.30 2wdk s GLY 8 N 1.09 0.31 -0.13 3.99 0.00 -0.86 -4.35 107.32 107.37 2wdk s GLY 8 Ca -0.08 -0.66 -0.05 0.00 0.00 0.00 0.00 44.72 43.92 2wdk s GLY 8 CO -0.01 0.20 0.07 0.14 0.00 0.00 0.00 173.10 173.50 2wdk s VAL 9 N -2.31 4.89 -0.04 1.40 1.01 0.49 -1.00 120.40 124.82 2wdk s VAL 9 Ca 0.17 -0.02 -0.30 0.00 0.00 0.00 0.00 61.98 61.83 2wdk s VAL 9 Cb -0.05 -3.13 -0.04 0.00 0.00 0.00 0.00 36.38 33.16 2wdk s VAL 9 CO 0.10 0.56 1.30 -0.69 0.00 0.00 0.00 175.10 176.37 2wdk s VAL 10 N -0.52 4.02 -1.56 2.92 1.01 0.03 0.08 120.40 126.38 2wdk s VAL 10 Ca 0.11 1.36 0.12 0.00 0.00 0.00 0.00 61.98 63.57 2wdk s VAL 10 Cb -0.12 -3.87 0.10 0.00 0.00 0.00 0.00 36.38 32.49 2wdk s VAL 10 CO 0.02 -0.02 0.89 1.33 0.00 0.00 0.00 175.10 177.33 2wdk n VAL 11 N 4.74 0.00 -3.64 2.92 0.24 0.79 -1.67 118.33 121.71 2wdk n VAL 11 Ca 0.12 -0.50 0.00 0.00 -2.04 0.00 0.00 64.34 61.92 2wdk n VAL 11 Cb 0.45 1.26 -0.06 0.00 -1.47 0.00 0.00 33.84 34.02 2wdk n VAL 11 CO 0.00 0.00 0.00 -0.55 -2.14 0.00 0.00 176.83 174.14 2wdk s SER 12 N -1.05 -0.29 0.00 -1.34 0.15 -1.24 -4.95 113.70 104.99 2wdk s SER 12 Ca 0.15 0.45 0.00 0.00 0.70 0.00 0.00 55.95 57.25 2wdk s SER 12 Cb 0.10 1.12 0.00 0.00 -1.71 0.00 0.00 66.02 65.54 2wdk s SER 12 CO 0.16 -0.07 0.86 -0.90 1.20 0.00 0.00 173.24 174.49 2wdk n ASP 13 N 3.42 1.53 -1.80 5.45 5.75 -1.26 -0.75 116.55 128.89 2wdk n ASP 13 Ca -0.18 -1.74 -0.01 0.00 -0.01 0.00 0.00 54.79 52.86 2wdk n ASP 13 Cb 0.57 0.00 -0.01 0.00 -1.03 0.00 0.00 41.12 40.65 2wdk n ASP 13 CO 0.00 0.00 0.00 0.29 -0.11 0.00 0.00 177.20 177.38 2wdk n LYS 14 N -0.37 0.53 -3.87 0.11 5.02 -1.26 -4.64 118.16 113.68 2wdk n LYS 14 Ca 0.00 -0.04 -0.12 0.00 -2.02 0.00 0.00 58.31 56.13 2wdk n LYS 14 Cb 0.28 -1.30 -0.12 0.00 -0.02 0.00 0.00 35.03 33.87 2wdk n LYS 14 CO 0.00 0.00 0.00 -1.64 -0.52 0.00 0.00 177.40 175.24 2wdk s MET 15 N 1.12 0.20 -0.03 1.97 -1.94 -1.26 -5.11 119.30 114.25 2wdk s MET 15 Ca 0.03 -0.07 -0.30 0.00 -1.71 0.00 0.00 55.69 53.64 2wdk s MET 15 Cb 0.01 0.09 -0.06 0.00 2.01 0.00 0.00 34.83 36.88 2wdk s MET 15 CO 0.00 -0.04 1.58 -0.65 -0.01 0.00 0.00 175.02 175.90 2wdk s GLN 16 N -0.41 4.21 -1.39 2.03 -0.21 -1.26 -3.08 119.66 119.54 2wdk s GLN 16 Ca -0.05 2.13 0.00 0.00 0.02 0.00 0.00 55.36 57.46 2wdk s GLN 16 Cb -0.03 -3.82 0.00 0.00 1.00 0.00 0.00 33.01 30.16 2wdk s GLN 16 CO 0.00 -0.76 0.00 1.63 -2.12 0.00 0.00 175.29 174.04 2wdk n LYS 17 N 6.48 -1.89 -3.92 2.91 5.02 -1.26 -4.95 118.16 120.55 2wdk n LYS 17 Ca 0.16 0.79 -0.09 0.00 -2.02 0.00 0.00 58.31 57.15 2wdk n LYS 17 Cb 0.43 -5.34 -0.07 0.00 -0.02 0.00 0.00 35.03 30.02 2wdk n LYS 17 CO 0.00 0.00 0.00 0.99 -0.52 0.00 0.00 177.40 177.87 2wdk s THR 18 N -2.68 0.12 0.03 -0.18 2.01 -1.18 -0.83 115.64 112.93 2wdk s THR 18 Ca 0.00 -1.33 -0.09 0.00 0.31 0.00 0.00 61.69 60.58 2wdk s THR 18 Cb 0.00 -1.56 0.00 0.00 0.01 0.00 0.00 72.50 70.96 2wdk s THR 18 CO 0.00 -0.54 0.18 0.68 -0.69 0.00 0.00 174.62 174.25 2wdk s VAL 19 N -3.91 0.10 -0.59 3.82 -7.23 -0.66 -4.34 120.40 107.59 2wdk s VAL 19 Ca 0.10 -0.83 -0.13 0.00 -1.81 0.00 0.00 61.98 59.31 2wdk s VAL 19 Cb 0.05 -0.78 0.15 0.00 0.56 0.00 0.00 36.38 36.36 2wdk s VAL 19 CO -0.07 -0.46 0.51 -0.89 -0.31 0.00 0.00 175.10 173.89 2wdk s THR 20 N -2.21 4.90 -0.23 5.32 2.01 0.07 -1.05 115.64 124.46 2wdk s THR 20 Ca -0.08 -1.91 -0.18 0.00 0.31 0.00 0.00 61.69 59.83 2wdk s THR 20 Cb -0.03 -4.14 -0.03 0.00 0.01 0.00 0.00 72.50 68.31 2wdk s THR 20 CO -0.02 -0.88 0.52 -0.69 -0.69 0.00 0.00 174.62 172.86 2wdk s VAL 21 N 1.08 5.08 0.03 3.82 1.01 0.27 -0.15 120.40 131.54 2wdk s VAL 21 Ca 0.08 0.93 -0.18 0.00 0.00 0.00 0.00 61.98 62.82 2wdk s VAL 21 Cb -0.24 -3.84 -0.06 0.00 0.00 0.00 0.00 36.38 32.24 2wdk s VAL 21 CO -0.01 0.12 0.51 -0.22 0.00 0.00 0.00 175.10 175.50 2wdk s LEU 22 N 2.01 4.48 -0.10 3.92 2.96 0.11 -0.66 118.68 131.39 2wdk s LEU 22 Ca 0.23 1.11 0.00 0.00 -0.22 0.00 0.00 54.13 55.25 2wdk s LEU 22 Cb -0.15 -2.77 0.02 0.00 0.50 0.00 0.00 46.19 43.79 2wdk s LEU 22 CO 0.09 0.26 -0.08 -0.69 -1.32 0.00 0.00 176.35 174.61 2wdk s VAL 23 N -0.88 1.03 0.63 1.68 1.01 0.14 -0.38 120.40 123.63 2wdk s VAL 23 Ca 0.27 -0.32 -0.13 0.00 0.00 0.00 0.00 61.98 61.81 2wdk s VAL 23 Cb -0.18 -1.03 -0.02 0.00 0.00 0.00 0.00 36.38 35.14 2wdk s VAL 23 CO 0.16 0.36 1.04 -1.61 0.00 0.00 0.00 175.10 175.05 2wdk s GLU 24 N 1.50 3.32 -0.29 2.72 2.02 -1.26 -1.59 118.70 125.12 2wdk s GLU 24 Ca 0.01 0.95 0.04 0.00 0.02 0.00 0.00 54.97 55.99 2wdk s GLU 24 Cb -0.13 -2.04 0.19 0.00 0.10 0.00 0.00 34.13 32.25 2wdk s GLU 24 CO -0.06 -0.80 0.55 0.50 0.02 0.00 0.00 175.26 175.48 2wdk s ARG 25 N -4.75 0.53 0.40 1.61 3.52 -0.07 -4.93 118.95 115.27 2wdk s ARG 25 Ca 0.58 0.54 -0.00 0.00 -0.13 0.00 0.00 55.73 56.73 2wdk s ARG 25 Cb -0.13 0.17 -0.02 0.00 -1.56 0.00 0.00 34.95 33.41 2wdk s ARG 25 CO 0.48 -0.97 0.62 1.14 -0.81 0.00 0.00 175.30 175.76 2wdk s GLN 26 N 2.77 3.30 0.00 5.12 -2.07 -1.26 -2.27 119.66 125.25 2wdk s GLN 26 Ca 0.12 -0.36 0.00 0.00 -1.82 0.00 0.00 55.36 53.29 2wdk s GLN 26 Cb -0.11 -2.59 0.00 0.00 -1.09 0.00 0.00 33.01 29.21 2wdk s GLN 26 CO -0.26 -0.07 0.00 1.97 -1.32 0.00 0.00 175.29 175.61 2wdk n PHE 27 N -1.96 0.00 -2.26 9.60 1.16 -1.00 -5.00 117.46 118.00 2wdk n PHE 27 Ca -0.02 0.00 -0.42 0.00 -1.87 0.00 0.00 57.45 55.15 2wdk n PHE 27 Cb 0.57 0.00 -0.03 0.00 -1.61 0.00 0.00 39.48 38.41 2wdk n PHE 27 CO 0.00 0.00 0.00 -2.14 -1.87 0.00 0.00 176.76 172.75 2wdk s PRO 28 N -2.00 4.39 0.12 3.97 0.02 -1.26 -1.47 135.00 138.76 2wdk s PRO 28 Ca 0.00 1.98 -0.31 0.00 0.02 0.00 0.00 61.00 62.69 2wdk s PRO 28 Cb 0.00 -3.24 -0.08 0.00 0.02 0.00 0.00 34.50 31.19 2wdk s PRO 28 CO 0.00 -0.29 1.47 -1.58 -0.33 0.00 0.00 177.00 176.27 2wdk s HIS 29 N 0.57 3.10 0.61 6.54 2.46 0.58 -4.91 115.29 124.24 2wdk s HIS 29 Ca 0.59 0.79 0.26 0.00 0.47 0.00 0.00 55.06 57.17 2wdk s HIS 29 Cb -0.35 -3.78 1.24 0.00 -0.13 0.00 0.00 32.58 29.56 2wdk s HIS 29 CO 0.34 -2.84 1.66 -1.00 -2.47 0.00 0.00 174.74 170.43 2wdk h PRO 30 N 6.98 0.00 0.00 2.88 0.13 -1.91 -3.08 132.00 136.99 2wdk h PRO 30 Ca -0.42 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.71 2wdk h PRO 30 Cb 1.21 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.34 2wdk h PRO 30 CO 0.89 0.00 -0.45 -0.11 -0.23 0.00 0.00 178.00 178.10 2wdk n LEU 31 N -3.37 0.11 -1.86 1.56 7.94 -1.26 -4.86 117.00 115.26 2wdk n LEU 31 Ca 0.11 0.00 -0.20 0.00 -1.11 0.00 0.00 56.01 54.80 2wdk n LEU 31 Cb 0.90 0.00 0.13 0.00 0.53 0.00 0.00 43.42 44.99 2wdk n LEU 31 CO 0.22 0.02 0.94 -1.22 -1.11 0.00 0.00 177.39 176.24 2wdk n TYR 32 N -1.23 2.39 0.00 1.96 0.53 -1.24 -5.05 117.16 114.52 2wdk n TYR 32 Ca 0.00 -2.15 0.00 0.00 -1.02 0.00 0.00 57.90 54.73 2wdk n TYR 32 Cb 0.22 -0.83 0.00 0.00 -1.03 0.00 0.00 39.34 37.71 2wdk n TYR 32 CO 0.00 0.00 0.00 0.41 -1.02 0.00 0.00 176.86 176.25 2wdk n GLY 33 N -1.01 3.59 0.91 2.72 0.00 -1.17 -4.87 105.19 105.36 2wdk n GLY 33 Ca 0.49 0.13 0.00 0.00 0.00 0.00 0.00 46.02 46.64 2wdk n GLY 33 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wdk n LYS 34 N 14.00 0.00 -3.13 1.61 4.81 -1.26 -0.31 118.16 133.88 2wdk n LYS 34 Ca 0.00 0.00 -0.44 0.00 -0.87 0.00 0.00 58.31 57.00 2wdk n LYS 34 Cb 0.00 -0.44 -0.06 0.00 0.02 0.00 0.00 35.03 34.55 2wdk n LYS 34 CO 0.00 0.00 0.00 0.08 1.17 0.00 0.00 177.40 178.65 2wdk s VAL 35 N -2.50 4.84 -0.13 3.15 1.01 -1.26 -0.56 120.40 124.95 2wdk s VAL 35 Ca 0.00 -0.51 -0.05 0.00 0.00 0.00 0.00 61.98 61.42 2wdk s VAL 35 Cb 0.00 -4.34 -0.04 0.00 0.00 0.00 0.00 36.38 32.01 2wdk s VAL 35 CO 0.00 -0.86 0.07 0.27 0.00 0.00 0.00 175.10 174.57 2wdk s ILE 36 N 2.72 4.88 0.57 2.22 -4.36 -0.55 -4.86 121.20 121.82 2wdk s ILE 36 Ca 0.16 -0.02 -0.02 0.00 -0.26 0.00 0.00 60.65 60.50 2wdk s ILE 36 Cb -0.19 -3.12 0.02 0.00 1.25 0.00 0.00 42.46 40.42 2wdk s ILE 36 CO 0.12 0.57 0.83 -0.54 0.24 0.00 0.00 174.94 176.15 2wdk s LYS 37 N -0.58 2.68 -0.29 0.37 1.02 -1.26 -2.39 119.74 119.28 2wdk s LYS 37 Ca 0.11 -0.43 -0.22 0.00 0.02 0.00 0.00 55.97 55.45 2wdk s LYS 37 Cb -0.12 -2.39 0.16 0.00 -0.52 0.00 0.00 37.83 34.96 2wdk s LYS 37 CO 0.02 -0.72 1.19 0.50 -0.92 0.00 0.00 175.35 175.43 2wdk s ARG 38 N -4.87 0.26 0.26 1.68 3.52 -0.96 -4.96 118.95 113.89 2wdk s ARG 38 Ca 0.55 0.36 0.10 0.00 -0.13 0.00 0.00 55.73 56.60 2wdk s ARG 38 Cb -0.10 0.11 -0.04 0.00 -1.56 0.00 0.00 34.95 33.35 2wdk s ARG 38 CO 0.41 -0.04 -0.01 -1.54 -0.81 0.00 0.00 175.30 173.31 2wdk s SER 39 N 0.49 4.51 -0.09 -2.12 1.04 -1.26 -0.89 113.70 115.38 2wdk s SER 39 Ca 0.01 -0.65 -0.12 0.00 0.48 0.00 0.00 55.95 55.66 2wdk s SER 39 Cb -0.04 -0.83 0.03 0.00 0.10 0.00 0.00 66.02 65.28 2wdk s SER 39 CO -0.12 0.01 0.32 -0.75 0.98 0.00 0.00 173.24 173.68 2wdk s LYS 40 N -3.64 0.47 -0.08 4.02 2.20 -0.62 -4.98 119.74 117.11 2wdk s LYS 40 Ca 0.31 0.27 -0.03 0.00 -0.36 0.00 0.00 55.97 56.16 2wdk s LYS 40 Cb -0.06 0.22 -0.04 0.00 -1.51 0.00 0.00 37.83 36.44 2wdk s LYS 40 CO 0.20 -0.09 0.04 0.15 -0.36 0.00 0.00 175.35 175.29 2wdk s LYS 41 N -0.27 3.10 0.07 4.03 1.02 -1.26 0.27 119.74 126.70 2wdk s LYS 41 Ca -0.04 -0.35 0.06 0.00 0.02 0.00 0.00 55.97 55.66 2wdk s LYS 41 Cb -0.03 -2.89 -0.03 0.00 -0.52 0.00 0.00 37.83 34.36 2wdk s LYS 41 CO 0.02 0.71 -0.17 0.71 -0.92 0.00 0.00 175.35 175.70 2wdk s TYR 42 N -0.96 1.44 -0.49 3.18 1.51 0.16 -4.97 117.35 117.21 2wdk s TYR 42 Ca 0.15 -0.41 -0.16 0.00 -1.01 0.00 0.00 57.07 55.64 2wdk s TYR 42 Cb -0.12 -0.82 0.09 0.00 -0.11 0.00 0.00 41.96 41.01 2wdk s TYR 42 CO 0.04 0.10 0.43 -0.51 -1.11 0.00 0.00 175.55 174.50 2wdk s LEU 43 N -1.59 5.79 0.43 -1.29 1.43 -1.26 -0.57 118.68 121.62 2wdk s LEU 43 Ca 0.02 -1.46 -0.06 0.00 -1.03 0.00 0.00 54.13 51.60 2wdk s LEU 43 Cb -0.09 -2.19 -0.05 0.00 0.03 0.00 0.00 46.19 43.89 2wdk s LEU 43 CO 0.03 -0.71 0.74 0.00 0.23 0.00 0.00 176.35 176.64 2wdk s ALA 44 N 1.64 3.43 -0.14 4.21 0.00 -0.21 -3.94 121.76 126.74 2wdk s ALA 44 Ca 0.04 -0.44 -0.17 0.00 0.00 0.00 0.00 51.96 51.39 2wdk s ALA 44 Cb -0.26 -2.56 -0.04 0.00 0.00 0.00 0.00 23.12 20.25 2wdk s ALA 44 CO 0.06 -0.16 0.44 -1.58 0.00 0.00 0.00 175.76 174.51 2wdk s HIS 45 N -2.53 3.48 -0.51 0.00 2.46 0.43 -1.65 115.29 116.97 2wdk s HIS 45 Ca 0.48 0.80 0.04 0.00 0.47 0.00 0.00 55.06 56.84 2wdk s HIS 45 Cb -0.10 -2.52 0.16 0.00 -0.13 0.00 0.00 32.58 29.99 2wdk s HIS 45 CO 0.38 0.14 0.38 0.34 -2.47 0.00 0.00 174.74 173.51 2wdk s ASP 46 N 0.67 2.93 0.24 9.88 3.68 -0.01 -2.89 116.67 131.18 2wdk s ASP 46 Ca 0.23 -3.25 -0.05 0.00 2.13 0.00 0.00 52.55 51.61 2wdk s ASP 46 Cb -0.15 -0.92 0.26 0.00 -1.45 0.00 0.00 42.92 40.67 2wdk s ASP 46 CO 0.09 -0.16 1.84 1.55 0.13 0.00 0.00 175.17 178.62 2wdk h PRO 47 N 5.74 1.13 -0.25 4.34 0.13 -1.96 -2.19 132.00 138.93 2wdk h PRO 47 Ca 0.18 -0.17 0.00 0.00 -0.87 0.00 0.00 66.00 65.14 2wdk h PRO 47 Cb 0.86 -0.20 0.00 0.00 0.13 0.00 0.00 31.00 31.79 2wdk h PRO 47 CO 0.50 0.88 0.00 0.39 -0.23 0.00 0.00 178.00 179.54 2wdk n GLU 48 N -4.31 1.75 -3.76 0.86 1.02 -1.26 -4.91 120.64 110.04 2wdk n GLU 48 Ca 0.07 -1.15 -0.20 0.00 -0.02 0.00 0.00 57.16 55.86 2wdk n GLU 48 Cb 0.15 -1.33 -0.00 0.00 -0.02 0.00 0.00 31.44 30.23 2wdk n GLU 48 CO 0.00 0.00 0.00 0.39 1.18 0.00 0.00 177.13 178.70 2wdk n GLU 49 N 0.40 -0.74 -0.00 3.49 -0.58 -0.82 -4.78 120.64 117.61 2wdk n GLU 49 Ca 0.14 -0.20 0.06 0.00 -0.42 0.00 0.00 57.16 56.74 2wdk n GLU 49 Cb 0.31 -0.82 -0.07 0.00 -0.57 0.00 0.00 31.44 30.28 2wdk n GLU 49 CO 0.00 0.00 0.00 0.36 -0.48 0.00 0.00 177.13 177.01 2wdk n LYS 50 N -2.78 2.34 -3.50 3.49 2.85 -1.26 -4.90 118.16 114.40 2wdk n LYS 50 Ca -0.07 -0.03 -0.40 0.00 -1.05 0.00 0.00 58.31 56.76 2wdk n LYS 50 Cb 0.27 -1.12 -0.10 0.00 -0.65 0.00 0.00 35.03 33.42 2wdk n LYS 50 CO 0.00 0.00 0.00 0.71 -0.05 0.00 0.00 177.40 178.06 2wdk s TYR 51 N -2.32 3.22 0.19 5.58 1.51 -1.26 -5.07 117.35 119.20 2wdk s TYR 51 Ca 0.02 -0.07 0.02 0.00 -1.01 0.00 0.00 57.07 56.03 2wdk s TYR 51 Cb 0.09 -2.52 0.03 0.00 -0.11 0.00 0.00 41.96 39.45 2wdk s TYR 51 CO 0.49 -0.34 0.26 0.36 -1.11 0.00 0.00 175.55 175.21 2wdk n LYS 52 N 5.19 0.77 -1.40 -0.62 0.00 -1.26 -4.98 118.16 115.86 2wdk n LYS 52 Ca -0.12 -0.92 -0.34 0.00 -0.00 0.00 0.00 58.31 56.93 2wdk n LYS 52 Cb 0.50 -0.10 0.10 0.00 -0.00 0.00 0.00 35.03 35.53 2wdk n LYS 52 CO 0.00 0.00 0.00 -1.17 0.00 0.00 0.00 177.40 176.23 2wdk s LEU 53 N 0.00 3.31 -1.33 -5.58 2.96 -1.26 -3.56 118.68 113.22 2wdk s LEU 53 Ca 0.19 2.39 -0.02 0.00 -0.22 0.00 0.00 54.13 56.47 2wdk s LEU 53 Cb -0.01 -4.59 0.00 0.00 0.50 0.00 0.00 46.19 42.09 2wdk s LEU 53 CO 0.12 -2.32 0.25 0.61 -1.32 0.00 0.00 176.35 173.69 2wdk n GLY 54 N 0.48 -0.29 3.68 7.98 0.00 -0.67 -4.73 105.19 111.63 2wdk n GLY 54 Ca 0.14 -0.12 -0.34 0.00 0.00 0.00 0.00 46.02 45.70 2wdk n GLY 54 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 173.32 174.31 2wdk s ASP 55 N -2.51 5.17 -0.44 1.61 1.11 -1.23 -0.66 116.67 119.72 2wdk s ASP 55 Ca 0.12 0.07 -0.15 0.00 0.18 0.00 0.00 52.55 52.78 2wdk s ASP 55 Cb -0.05 -1.40 0.05 0.00 1.07 0.00 0.00 42.92 42.58 2wdk s ASP 55 CO 0.15 0.33 0.34 -0.69 1.18 0.00 0.00 175.17 176.48 2wdk s VAL 56 N -0.98 5.14 0.17 -1.27 1.01 -0.52 -0.79 120.40 123.16 2wdk s VAL 56 Ca 0.16 -0.91 0.00 0.00 0.00 0.00 0.00 61.98 61.23 2wdk s VAL 56 Cb -0.11 -3.98 -0.00 0.00 0.00 0.00 0.00 36.38 32.28 2wdk s VAL 56 CO 0.06 -0.45 0.02 1.33 0.00 0.00 0.00 175.10 176.06 2wdk n VAL 57 N 5.16 0.00 -4.17 2.92 0.24 -0.17 -0.13 118.33 122.17 2wdk n VAL 57 Ca -0.12 -0.83 -0.16 0.00 -2.04 0.00 0.00 64.34 61.19 2wdk n VAL 57 Cb 0.45 0.21 -0.13 0.00 -1.47 0.00 0.00 33.84 32.90 2wdk n VAL 57 CO 0.00 0.00 0.00 -1.61 -2.14 0.00 0.00 176.83 173.08 2wdk s GLU 58 N -2.61 0.66 0.06 7.34 2.02 -0.84 -2.02 118.70 123.31 2wdk s GLU 58 Ca 0.02 -0.67 0.05 0.00 0.02 0.00 0.00 54.97 54.39 2wdk s GLU 58 Cb 0.00 -0.56 -0.03 0.00 0.10 0.00 0.00 34.13 33.64 2wdk s GLU 58 CO 0.02 0.13 -0.14 0.42 0.02 0.00 0.00 175.26 175.70 2wdk s ILE 59 N -0.98 1.14 -0.07 -1.63 -1.09 -0.22 0.96 121.20 119.30 2wdk s ILE 59 Ca -0.04 -1.22 0.01 0.00 -2.23 0.00 0.00 60.65 57.18 2wdk s ILE 59 Cb -0.08 -1.07 -0.03 0.00 -1.58 0.00 0.00 42.46 39.70 2wdk s ILE 59 CO 0.01 -0.15 -0.10 -0.51 -1.23 0.00 0.00 174.94 172.96 2wdk s ILE 60 N -1.14 3.43 -0.42 2.92 2.07 -1.01 -1.04 121.20 126.01 2wdk s ILE 60 Ca -0.01 -0.57 -0.27 0.00 -1.41 0.00 0.00 60.65 58.39 2wdk s ILE 60 Cb -0.09 -2.39 -0.07 0.00 0.13 0.00 0.00 42.46 40.04 2wdk s ILE 60 CO 0.02 0.58 2.37 1.21 -1.91 0.00 0.00 174.94 177.22 2wdk n GLU 61 N 2.45 1.27 -3.27 3.50 2.13 0.02 -2.68 120.64 124.06 2wdk n GLU 61 Ca -0.18 0.13 -0.19 0.00 0.66 0.00 0.00 57.16 57.58 2wdk n GLU 61 Cb 0.53 -3.38 -0.01 0.00 0.27 0.00 0.00 31.44 28.84 2wdk n GLU 61 CO 0.00 0.00 0.00 -1.12 -0.41 0.00 0.00 177.13 175.60 2wdk s SER 62 N 11.24 5.36 0.19 4.31 0.01 -0.16 -4.76 113.70 129.89 2wdk s SER 62 Ca 0.99 -0.58 -0.30 0.00 1.31 0.00 0.00 55.95 57.37 2wdk s SER 62 Cb -0.22 -0.59 -0.08 0.00 0.21 0.00 0.00 66.02 65.33 2wdk s SER 62 CO 0.29 -0.72 1.23 -0.60 0.41 0.00 0.00 173.24 173.85 2wdk s ARG 63 N -4.25 4.46 0.10 12.44 3.00 -1.26 -4.62 118.95 128.81 2wdk s ARG 63 Ca 0.52 1.93 -0.19 0.00 -1.00 0.00 0.00 55.73 56.99 2wdk s ARG 63 Cb -0.07 -3.23 -0.11 0.00 0.00 0.00 0.00 34.95 31.55 2wdk s ARG 63 CO 0.31 -0.14 0.39 -2.30 0.00 0.00 0.00 175.30 173.56 2wdk n PRO 64 N 2.54 0.00 0.00 5.12 -0.02 -1.26 -4.88 135.00 136.50 2wdk n PRO 64 Ca 0.05 0.00 0.00 0.00 -2.02 0.00 0.00 63.50 61.53 2wdk n PRO 64 Cb 0.44 -0.69 0.00 0.00 -0.02 0.00 0.00 33.50 33.23 2wdk n PRO 64 CO 0.00 0.00 0.00 -0.89 1.98 0.00 0.00 175.50 176.59 2wdk n ILE 65 N 0.19 0.00 0.00 4.25 5.41 -1.11 -5.05 119.36 123.05 2wdk n ILE 65 Ca 0.11 0.00 0.00 0.00 1.00 0.00 0.00 62.75 63.86 2wdk n ILE 65 Cb 0.13 0.41 0.00 0.00 -0.71 0.00 0.00 39.64 39.47 2wdk n ILE 65 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 176.55 175.01 2wdk n SER 66 N -1.24 0.00 -4.31 4.38 3.41 -1.22 -5.07 113.62 109.57 2wdk n SER 66 Ca 0.00 0.00 -0.32 0.00 -0.26 0.00 0.00 58.87 58.29 2wdk n SER 66 Cb 0.00 0.00 0.19 0.00 -0.26 0.00 0.00 64.21 64.14 2wdk n SER 66 CO 0.00 0.00 0.00 1.17 -0.16 0.00 0.00 175.04 176.05 2wdk n LYS 67 N -0.29 -1.75 -3.46 4.33 4.81 -1.26 -2.52 118.16 118.03 2wdk n LYS 67 Ca 0.00 -0.49 -0.19 0.00 -0.87 0.00 0.00 58.31 56.76 2wdk n LYS 67 Cb 0.00 -1.78 -0.05 0.00 0.02 0.00 0.00 35.03 33.22 2wdk n LYS 67 CO 0.00 0.00 0.00 -2.13 1.17 0.00 0.00 177.40 176.44 2wdk n ARG 68 N -2.55 -0.93 -2.92 1.64 3.00 -1.26 -4.80 116.66 108.83 2wdk n ARG 68 Ca 0.01 0.06 0.03 0.00 -0.00 0.00 0.00 57.85 57.94 2wdk n ARG 68 Cb 0.61 -2.19 0.00 0.00 0.00 0.00 0.00 32.46 30.88 2wdk n ARG 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.63 177.84 2wdk s LYS 69 N -5.25 0.25 -0.14 -0.14 2.20 -1.05 -4.57 119.74 111.05 2wdk s LYS 69 Ca 0.12 -0.01 0.17 0.00 -0.36 0.00 0.00 55.97 55.89 2wdk s LYS 69 Cb -0.07 0.05 0.44 0.00 -1.51 0.00 0.00 37.83 36.73 2wdk s LYS 69 CO 0.57 -0.39 1.19 0.54 -0.36 0.00 0.00 175.35 176.90 2wdk n ARG 70 N 4.17 1.19 -3.93 4.03 3.00 -1.25 -2.74 116.66 121.13 2wdk n ARG 70 Ca 0.07 -2.91 -0.10 0.00 -0.01 0.00 0.00 57.85 54.90 2wdk n ARG 70 Cb 0.61 -1.06 -0.11 0.00 0.00 0.00 0.00 32.46 31.90 2wdk n ARG 70 CO 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 177.63 177.57 2wdk s PHE 71 N -2.08 0.16 -0.07 -1.55 0.08 -1.26 -0.99 117.98 112.27 2wdk s PHE 71 Ca 0.37 -0.33 0.04 0.00 0.12 0.00 0.00 56.93 57.13 2wdk s PHE 71 Cb 0.38 -0.12 -0.00 0.00 -0.57 0.00 0.00 43.02 42.70 2wdk s PHE 71 CO -0.10 -0.21 -0.21 1.03 -0.10 0.00 0.00 175.22 175.64 2wdk s ARG 72 N -1.31 2.40 -0.65 0.44 0.52 -1.09 -0.43 118.95 118.84 2wdk s ARG 72 Ca -0.14 -0.74 -0.26 0.00 -0.52 0.00 0.00 55.73 54.07 2wdk s ARG 72 Cb -0.08 -1.94 -0.11 0.00 0.52 0.00 0.00 34.95 33.33 2wdk s ARG 72 CO 0.00 0.22 2.43 0.28 0.02 0.00 0.00 175.30 178.24 2wdk n VAL 73 N 3.34 -0.05 0.00 3.52 0.31 -1.14 -2.41 118.33 121.90 2wdk n VAL 73 Ca -0.19 -0.64 0.00 0.00 -0.01 0.00 0.00 64.34 63.50 2wdk n VAL 73 Cb 0.52 -2.28 0.00 0.00 -0.91 0.00 0.00 33.84 31.17 2wdk n VAL 73 CO 0.00 0.00 0.00 -0.11 -1.32 0.00 0.00 176.83 175.40 2wdk n LEU 74 N 16.33 0.00 -3.56 7.52 -0.00 0.27 -4.93 117.00 132.63 2wdk n LEU 74 Ca 0.43 0.99 -0.11 0.00 -0.00 0.00 0.00 56.01 57.32 2wdk n LEU 74 Cb 0.46 -0.49 -0.04 0.00 -0.00 0.00 0.00 43.42 43.36 2wdk n LEU 74 CO 0.68 -0.49 0.25 0.00 -0.00 0.00 0.00 177.39 177.83 2wdk s ARG 75 N -2.95 1.14 0.92 1.96 1.70 -1.24 -4.99 118.95 115.48 2wdk s ARG 75 Ca 0.00 -0.60 -0.14 0.00 -0.47 0.00 0.00 55.73 54.52 2wdk s ARG 75 Cb 0.00 0.51 0.18 0.00 -0.57 0.00 0.00 34.95 35.07 2wdk s ARG 75 CO 0.00 -0.46 1.28 -1.17 -1.08 0.00 0.00 175.30 173.86 2wdk s LEU 76 N -2.74 2.71 0.00 -1.89 2.96 -1.26 -1.99 118.68 116.46 2wdk s LEU 76 Ca 0.02 0.29 0.00 0.00 -0.22 0.00 0.00 54.13 54.22 2wdk s LEU 76 Cb 0.01 -2.43 0.00 0.00 0.50 0.00 0.00 46.19 44.27 2wdk s LEU 76 CO -0.12 -2.54 0.00 0.52 -1.32 0.00 0.00 176.35 172.89 2wdk n VAL 77 N -3.63 0.00 -4.46 1.68 0.31 0.81 -4.87 118.33 108.16 2wdk n VAL 77 Ca 0.14 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.26 2wdk n VAL 77 Cb 0.60 -0.17 -0.16 0.00 -0.91 0.00 0.00 33.84 33.20 2wdk n VAL 77 CO 0.00 0.00 0.00 -1.83 -1.32 0.00 0.00 176.83 173.68 2wdk s GLU 78 N -0.47 1.14 -0.42 5.55 -1.05 -1.22 -4.99 118.70 117.24 2wdk s GLU 78 Ca 0.00 -0.35 -0.11 0.00 -0.15 0.00 0.00 54.97 54.36 2wdk s GLU 78 Cb 0.00 -1.04 0.07 0.00 -0.44 0.00 0.00 34.13 32.72 2wdk s GLU 78 CO 0.00 0.11 0.28 0.45 0.95 0.00 0.00 175.26 177.06 2wdk s SER 79 N 0.25 5.79 0.00 0.83 0.15 -1.26 -1.43 113.70 118.03 2wdk s SER 79 Ca -0.05 -1.35 0.00 0.00 0.70 0.00 0.00 55.95 55.25 2wdk s SER 79 Cb -0.10 -2.05 0.00 0.00 -1.71 0.00 0.00 66.02 62.16 2wdk s SER 79 CO 0.01 -0.53 0.00 0.61 1.20 0.00 0.00 173.24 174.53 2wdk n GLY 80 N 5.01 0.36 2.78 9.45 0.00 0.16 -5.01 105.19 117.94 2wdk n GLY 80 Ca -0.11 -0.18 -0.01 0.00 0.00 0.00 0.00 46.02 45.72 2wdk n GLY 80 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wdk n ARG 81 N 0.00 1.59 -0.22 1.61 1.74 -0.84 -4.93 116.66 115.61 2wdk n ARG 81 Ca 0.00 -2.81 0.31 0.00 -0.77 0.00 0.00 57.85 54.58 2wdk n ARG 81 Cb 0.00 -0.98 0.71 0.00 -1.02 0.00 0.00 32.46 31.17 2wdk n ARG 81 CO 0.00 0.00 0.00 0.52 -1.52 0.00 0.00 177.63 176.63 2wdk h MET 82 N 2.16 0.00 0.21 5.56 2.86 -1.93 -0.31 114.93 123.48 2wdk h MET 82 Ca -0.23 0.00 0.01 0.00 -2.06 0.00 0.00 59.70 57.42 2wdk h MET 82 Cb 1.28 0.00 -0.04 0.00 0.06 0.00 0.00 31.60 32.90 2wdk h MET 82 CO 0.08 0.00 -0.37 0.38 1.06 0.00 0.00 176.91 178.06 2wdk h ASP 83 N 0.00 -1.06 -0.40 1.22 2.03 -1.98 0.63 116.42 116.86 2wdk h ASP 83 Ca 0.47 0.11 0.08 0.00 -0.73 0.00 0.00 57.03 56.97 2wdk h ASP 83 Cb 2.09 0.39 -0.08 0.00 -0.83 0.00 0.00 39.33 40.89 2wdk h ASP 83 CO -0.00 -0.48 -0.16 -0.07 -1.03 0.00 0.00 179.24 177.50 2wdk h LEU 84 N -0.66 -0.55 -1.33 0.15 3.38 -1.48 0.50 115.31 115.32 2wdk h LEU 84 Ca 0.01 0.14 0.15 0.00 0.09 0.00 0.00 57.88 58.27 2wdk h LEU 84 Cb 0.65 0.32 -0.07 0.00 0.09 0.00 0.00 40.66 41.65 2wdk h LEU 84 CO -0.16 -0.19 0.57 0.58 0.09 0.00 0.00 178.44 179.33 2wdk h VAL 85 N -0.08 0.81 -0.79 1.22 2.07 -1.22 0.65 116.25 118.91 2wdk h VAL 85 Ca 0.20 -0.22 0.02 0.00 0.82 0.00 0.00 66.70 67.52 2wdk h VAL 85 Cb 0.38 0.11 -0.04 0.00 -1.52 0.00 0.00 31.29 30.22 2wdk h VAL 85 CO -0.45 0.12 0.51 -0.33 0.02 0.00 0.00 177.57 177.43 2wdk h GLU 86 N 0.64 0.98 0.05 1.57 4.39 0.53 0.17 114.58 122.91 2wdk h GLU 86 Ca 0.45 -0.06 0.02 0.00 0.34 0.00 0.00 59.36 60.11 2wdk h GLU 86 Cb 0.79 -0.22 -0.04 0.00 -0.10 0.00 0.00 28.75 29.18 2wdk h GLU 86 CO -0.20 0.65 -0.23 0.87 -1.16 0.00 0.00 179.01 178.94 2wdk h LYS 87 N 1.01 -0.38 -0.64 2.33 1.79 -0.21 0.61 116.57 121.08 2wdk h LYS 87 Ca 0.31 0.03 0.06 0.00 -2.18 0.00 0.00 60.65 58.86 2wdk h LYS 87 Cb -0.04 0.09 -0.05 0.00 -1.58 0.00 0.00 32.23 30.64 2wdk h LYS 87 CO -0.09 -0.25 0.35 -0.92 -1.08 0.00 0.00 179.45 177.45 2wdk h TYR 88 N -0.39 0.63 0.34 -1.35 3.20 -1.23 -0.66 116.97 117.51 2wdk h TYR 88 Ca 0.05 0.02 -0.02 0.00 3.14 0.00 0.00 58.73 61.92 2wdk h TYR 88 Cb 0.45 -0.19 0.00 0.00 1.54 0.00 0.00 36.73 38.53 2wdk h TYR 88 CO -0.24 0.30 -0.16 -0.07 -1.64 0.00 0.00 178.16 176.34 2wdk h LEU 89 N 0.64 -0.39 -1.68 2.82 3.38 -0.37 -2.24 115.31 117.47 2wdk h LEU 89 Ca 0.29 -0.16 0.13 0.00 0.09 0.00 0.00 57.88 58.22 2wdk h LEU 89 Cb 0.18 0.10 -0.04 0.00 0.09 0.00 0.00 40.66 41.00 2wdk h LEU 89 CO -0.18 0.02 0.45 0.40 0.09 0.00 0.00 178.44 179.21 2wdk h ILE 90 N -0.87 0.82 -0.60 1.22 1.08 0.25 0.47 117.51 119.88 2wdk h ILE 90 Ca -0.05 -0.12 -0.03 0.00 -0.39 0.00 0.00 64.86 64.28 2wdk h ILE 90 Cb 0.53 0.45 -0.03 0.00 -3.07 0.00 0.00 36.82 34.71 2wdk h ILE 90 CO 0.08 0.06 0.25 0.03 -0.69 0.00 0.00 178.15 177.88 2wdk h ARG 91 N 0.34 0.89 0.35 2.37 3.08 -1.04 -0.84 114.38 119.52 2wdk h ARG 91 Ca 0.32 -0.16 -0.01 0.00 0.07 0.00 0.00 59.98 60.20 2wdk h ARG 91 Cb 0.77 -0.15 -0.00 0.00 0.08 0.00 0.00 29.97 30.68 2wdk h ARG 91 CO -0.08 0.75 -0.19 -0.09 -1.07 0.00 0.00 179.97 179.29 2wdk h ARG 92 N 0.83 -0.48 -0.95 0.04 2.43 0.48 -2.34 114.38 114.38 2wdk h ARG 92 Ca 0.20 0.03 0.20 0.00 -0.81 0.00 0.00 59.98 59.61 2wdk h ARG 92 Cb 0.19 0.11 -0.11 0.00 -0.42 0.00 0.00 29.97 29.73 2wdk h ARG 92 CO -0.02 -0.32 0.53 1.96 -1.51 0.00 0.00 179.97 180.61 2wdk h GLN 93 N -0.50 0.60 -0.87 0.20 4.20 -0.76 0.51 115.11 118.48 2wdk h GLN 93 Ca -0.04 -0.04 0.21 0.00 0.06 0.00 0.00 58.65 58.84 2wdk h GLN 93 Cb 0.40 -0.14 -0.06 0.00 0.30 0.00 0.00 27.48 27.99 2wdk h GLN 93 CO 0.06 0.40 0.59 -0.91 -0.67 0.00 0.00 178.83 178.30 2wdk h ASN 94 N 0.62 0.28 -0.45 1.46 4.21 -0.59 0.45 115.58 121.55 2wdk h ASN 94 Ca 0.57 0.03 0.09 0.00 1.21 0.00 0.00 56.30 58.20 2wdk h ASN 94 Cb 0.97 -0.02 -0.09 0.00 -1.12 0.00 0.00 38.32 38.06 2wdk h ASN 94 CO -0.43 0.11 -0.23 1.88 -1.29 0.00 0.00 177.43 177.46 2wdk h TYR 95 N 0.27 -0.60 -0.42 1.19 0.05 0.11 -1.42 116.97 116.16 2wdk h TYR 95 Ca 0.44 0.05 0.05 0.00 0.05 0.00 0.00 58.73 59.32 2wdk h TYR 95 Cb 1.29 0.33 -0.06 0.00 1.01 0.00 0.00 36.73 39.31 2wdk h TYR 95 CO -0.00 -0.31 -0.21 -1.91 -1.05 0.00 0.00 178.16 174.68 2wdk n GLU 96 N -5.40 -0.15 0.14 4.88 4.07 0.15 0.16 120.64 124.48 2wdk n GLU 96 Ca 0.03 0.64 0.12 0.00 -0.06 0.00 0.00 57.16 57.88 2wdk n GLU 96 Cb 0.31 -0.94 0.06 0.00 -0.06 0.00 0.00 31.44 30.81 2wdk n GLU 96 CO 0.00 0.00 0.00 0.66 -0.06 0.00 0.00 177.13 177.73 2wdk h SER 97 N 0.00 0.00 0.15 4.31 4.64 -1.57 -3.35 113.55 117.73 2wdk h SER 97 Ca 0.10 -0.01 0.00 0.00 -0.47 0.00 0.00 61.79 61.41 2wdk h SER 97 Cb 0.21 0.00 0.00 0.00 -0.31 0.00 0.00 62.40 62.30 2wdk h SER 97 CO -0.40 0.01 0.00 0.18 -0.87 0.00 0.00 176.83 175.74 2wdk n LEU 98 N -2.77 0.17 0.00 5.97 4.77 0.41 -2.18 117.00 123.37 2wdk n LEU 98 Ca 0.01 0.57 0.00 0.00 -0.03 0.00 0.00 56.01 56.56 2wdk n LEU 98 Cb 0.54 -0.58 0.00 0.00 -2.33 0.00 0.00 43.42 41.05 2wdk n LEU 98 CO 0.38 -0.56 0.00 -1.54 -1.33 0.00 0.00 177.39 174.34 2wdk n SER 99 N -1.72 0.00 -3.01 -1.43 3.41 -1.12 -4.89 113.62 104.86 2wdk n SER 99 Ca 0.00 0.00 -0.16 0.00 -0.26 0.00 0.00 58.87 58.45 2wdk n SER 99 Cb 0.06 0.00 -0.01 0.00 -0.26 0.00 0.00 64.21 63.99 2wdk n SER 99 CO 0.00 0.00 0.00 0.29 -0.16 0.00 0.00 175.04 175.17 2wdk n LYS 100 N -0.99 1.20 0.00 4.33 4.76 -1.25 -5.19 118.16 121.03 2wdk n LYS 100 Ca 0.00 -3.45 0.00 0.00 -2.87 0.00 0.00 58.31 51.99 2wdk n LYS 100 Cb 0.00 -1.62 0.00 0.00 -1.84 0.00 0.00 35.03 31.57 2wdk n LYS 100 CO 0.00 0.00 0.00 -2.13 -1.37 0.00 0.00 177.40 173.90