#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wkj s GLU 2 N 0.00 3.78 0.05 2.12 2.12 -1.26 -4.85 118.70 120.65 1wkj s GLU 2 Ca 0.00 2.25 0.02 0.00 0.36 0.00 0.00 54.97 57.61 1wkj s GLU 2 Cb 0.00 -2.66 -0.02 0.00 0.26 0.00 0.00 34.13 31.71 1wkj s GLU 2 CO 0.00 -0.69 -0.08 1.03 -0.54 0.00 0.00 175.26 174.98 1wkj s ARG 3 N -2.40 0.55 0.06 4.30 0.52 -1.26 -2.03 118.95 118.69 1wkj s ARG 3 Ca 0.60 -0.79 0.02 0.00 -0.52 0.00 0.00 55.73 55.04 1wkj s ARG 3 Cb -0.40 -0.32 -0.03 0.00 0.52 0.00 0.00 34.95 34.72 1wkj s ARG 3 CO 0.51 0.05 -0.07 -0.08 0.02 0.00 0.00 175.30 175.73 1wkj s THR 4 N -1.45 0.60 -0.16 0.02 -1.32 -0.35 -4.77 115.64 108.23 1wkj s THR 4 Ca -0.09 -1.42 -0.10 0.00 -1.21 0.00 0.00 61.69 58.87 1wkj s THR 4 Cb -0.10 -1.04 -0.05 0.00 -1.51 0.00 0.00 72.50 69.81 1wkj s THR 4 CO 0.00 -0.58 0.18 0.12 -2.21 0.00 0.00 174.62 172.14 1wkj s PHE 5 N -2.27 3.50 0.01 9.09 5.36 -1.26 -1.36 117.98 131.05 1wkj s PHE 5 Ca -0.01 0.48 0.04 0.00 -0.96 0.00 0.00 56.93 56.48 1wkj s PHE 5 Cb -0.04 -2.14 -0.01 0.00 -0.34 0.00 0.00 43.02 40.49 1wkj s PHE 5 CO -0.02 0.44 -0.12 0.08 -1.46 0.00 0.00 175.22 174.14 1wkj s VAL 6 N -0.13 0.94 -0.04 3.12 1.01 -0.07 -1.56 120.40 123.66 1wkj s VAL 6 Ca 0.13 -0.68 -0.00 0.00 0.00 0.00 0.00 61.98 61.43 1wkj s VAL 6 Cb -0.12 -0.82 0.03 0.00 0.00 0.00 0.00 36.38 35.47 1wkj s VAL 6 CO 0.02 0.14 -0.00 -0.32 0.00 0.00 0.00 175.10 174.93 1wkj s MET 7 N -0.62 0.43 -0.35 2.72 0.00 -0.62 -0.35 119.30 120.51 1wkj s MET 7 Ca 0.03 0.08 -0.21 0.00 0.00 0.00 0.00 55.69 55.59 1wkj s MET 7 Cb -0.06 -0.67 0.00 0.00 0.00 0.00 0.00 34.83 34.11 1wkj s MET 7 CO 0.00 -0.18 0.64 0.42 0.00 0.00 0.00 175.02 175.90 1wkj s ILE 8 N 1.34 4.88 1.07 10.11 1.01 0.01 -1.13 121.20 138.50 1wkj s ILE 8 Ca -0.05 0.63 -0.12 0.00 0.00 0.00 0.00 60.65 61.11 1wkj s ILE 8 Cb -0.13 -4.08 0.23 0.00 0.01 0.00 0.00 42.46 38.49 1wkj s ILE 8 CO -0.02 -0.30 1.06 -0.54 0.00 0.00 0.00 174.94 175.14 1wkj s LYS 9 N 2.72 -0.20 0.43 2.79 1.02 -0.14 -2.17 119.74 124.18 1wkj s LYS 9 Ca 0.25 0.93 0.20 0.00 0.02 0.00 0.00 55.97 57.37 1wkj s LYS 9 Cb -0.14 -1.63 1.14 0.00 -0.52 0.00 0.00 37.83 36.67 1wkj s LYS 9 CO 0.15 -3.27 1.84 -1.35 -0.92 0.00 0.00 175.35 171.79 1wkj h PRO 10 N -2.30 0.35 -0.28 -1.68 0.11 -1.82 -0.74 132.00 125.63 1wkj h PRO 10 Ca -0.56 -0.02 -0.17 0.00 0.11 0.00 0.00 66.00 65.36 1wkj h PRO 10 Cb 1.32 -0.08 -0.00 0.00 0.11 0.00 0.00 31.00 32.34 1wkj h PRO 10 CO 0.50 0.23 -0.51 0.38 -0.21 0.00 0.00 178.00 178.39 1wkj h ASP 11 N 0.36 0.87 -0.36 -2.05 2.03 -1.90 -1.01 116.42 114.36 1wkj h ASP 11 Ca 0.50 -0.45 -0.08 0.00 -0.73 0.00 0.00 57.03 56.27 1wkj h ASP 11 Cb 1.34 -0.25 -0.02 0.00 -0.83 0.00 0.00 39.33 39.57 1wkj h ASP 11 CO -0.19 1.22 -0.05 1.23 -1.03 0.00 0.00 179.24 180.43 1wkj h GLY 12 N 0.82 0.83 0.82 7.15 0.00 -1.35 -0.96 103.07 110.39 1wkj h GLY 12 Ca 0.02 -0.58 -0.11 0.00 0.00 0.00 0.00 47.33 46.66 1wkj h GLY 12 CO 0.11 0.54 -0.34 -2.08 0.00 0.00 0.00 176.54 174.77 1wkj h VAL 13 N 0.71 1.36 -0.80 4.60 2.07 -1.34 -1.48 116.25 121.38 1wkj h VAL 13 Ca 0.13 -1.62 0.04 0.00 0.82 0.00 0.00 66.70 66.07 1wkj h VAL 13 Cb 0.51 2.04 -0.05 0.00 -1.52 0.00 0.00 31.29 32.27 1wkj h VAL 13 CO 0.03 0.48 0.52 -0.09 0.02 0.00 0.00 177.57 178.53 1wkj h ARG 14 N 0.09 0.94 -0.21 1.57 2.43 -1.04 -2.12 114.38 116.04 1wkj h ARG 14 Ca -0.00 -0.06 0.00 0.00 -0.81 0.00 0.00 59.98 59.11 1wkj h ARG 14 Cb 0.94 -0.21 0.00 0.00 -0.42 0.00 0.00 29.97 30.28 1wkj h ARG 14 CO 0.07 0.62 0.00 0.54 -1.51 0.00 0.00 179.97 179.70 1wkj n ARG 15 N -4.45 1.58 -3.29 0.20 1.74 -0.38 -4.93 116.66 107.13 1wkj n ARG 15 Ca 0.10 -0.89 -0.17 0.00 -0.77 0.00 0.00 57.85 56.12 1wkj n ARG 15 Cb 0.13 -1.27 0.06 0.00 -1.02 0.00 0.00 32.46 30.35 1wkj n ARG 15 CO 0.00 0.00 0.00 0.41 -1.52 0.00 0.00 177.63 176.52 1wkj n GLY 16 N 0.97 -0.14 0.93 -0.13 0.00 -0.80 -4.95 105.19 101.07 1wkj n GLY 16 Ca 0.12 0.00 0.10 0.00 0.00 0.00 0.00 46.02 46.24 1wkj n GLY 16 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 173.32 174.36 1wkj n LEU 17 N -3.78 3.05 0.19 0.99 4.77 -0.57 -4.68 117.00 116.97 1wkj n LEU 17 Ca -0.00 -1.39 -0.14 0.00 -0.03 0.00 0.00 56.01 54.45 1wkj n LEU 17 Cb 0.55 -0.16 -0.07 0.00 -2.33 0.00 0.00 43.42 41.41 1wkj n LEU 17 CO 0.47 0.64 0.69 0.58 -1.33 0.00 0.00 177.39 178.44 1wkj h VAL 18 N 3.79 0.45 -0.26 4.08 2.07 -1.89 -1.98 116.25 122.52 1wkj h VAL 18 Ca 0.00 0.00 -0.01 0.00 0.82 0.00 0.00 66.70 67.51 1wkj h VAL 18 Cb 0.86 0.45 -0.01 0.00 -1.52 0.00 0.00 31.29 31.07 1wkj h VAL 18 CO 0.00 0.00 0.14 1.23 0.02 0.00 0.00 177.57 178.96 1wkj h GLY 19 N -0.56 0.39 0.56 2.17 0.00 -1.97 -0.84 103.07 102.81 1wkj h GLY 19 Ca -0.01 -0.18 0.07 0.00 0.00 0.00 0.00 47.33 47.21 1wkj h GLY 19 CO -0.04 0.17 0.27 0.83 0.00 0.00 0.00 176.54 177.77 1wkj h GLU 20 N 0.31 0.49 -0.19 4.80 5.08 -1.85 0.26 114.58 123.48 1wkj h GLU 20 Ca 0.09 -0.03 -0.06 0.00 -1.00 0.00 0.00 59.36 58.36 1wkj h GLU 20 Cb 0.06 -0.11 -0.00 0.00 0.50 0.00 0.00 28.75 29.20 1wkj h GLU 20 CO -0.01 0.32 -0.12 0.82 -1.00 0.00 0.00 179.01 179.01 1wkj h ILE 21 N 0.50 1.32 -1.00 3.13 2.04 -1.23 -2.78 117.51 119.48 1wkj h ILE 21 Ca 0.28 -1.22 0.03 0.00 1.00 0.00 0.00 64.86 64.95 1wkj h ILE 21 Cb 0.26 1.70 -0.06 0.00 -0.74 0.00 0.00 36.82 37.98 1wkj h ILE 21 CO -0.23 0.37 0.66 0.25 0.00 0.00 0.00 178.15 179.20 1wkj h LEU 22 N 0.11 1.11 -1.30 1.44 5.85 -0.79 -1.76 115.31 119.97 1wkj h LEU 22 Ca 0.04 -0.02 0.00 0.00 0.84 0.00 0.00 57.88 58.74 1wkj h LEU 22 Cb 0.63 -0.26 -0.03 0.00 0.37 0.00 0.00 40.66 41.37 1wkj h LEU 22 CO 0.03 0.77 0.42 0.00 -0.34 0.00 0.00 178.44 179.32 1wkj h ALA 23 N 1.40 1.48 -0.74 1.25 0.00 -0.37 -1.60 119.26 120.69 1wkj h ALA 23 Ca 0.39 -0.06 -0.04 0.00 0.00 0.00 0.00 54.91 55.20 1wkj h ALA 23 Cb -0.04 -0.27 -0.03 0.00 0.00 0.00 0.00 17.79 17.45 1wkj h ALA 23 CO -0.11 0.46 0.30 0.00 0.00 0.00 0.00 179.25 179.90 1wkj h ARG 24 N 0.91 1.09 -0.20 0.00 3.08 -1.04 0.41 114.38 118.63 1wkj h ARG 24 Ca 0.24 -0.18 -0.17 0.00 0.07 0.00 0.00 59.98 59.94 1wkj h ARG 24 Cb -0.06 -0.18 -0.00 0.00 0.08 0.00 0.00 29.97 29.80 1wkj h ARG 24 CO -0.05 0.87 -0.58 0.74 -1.07 0.00 0.00 179.97 179.89 1wkj h PHE 25 N 1.07 0.80 -0.47 3.04 0.04 -1.24 -2.10 116.94 118.08 1wkj h PHE 25 Ca 0.25 -0.29 -0.12 0.00 2.80 0.00 0.00 57.97 60.60 1wkj h PHE 25 Cb 0.19 -0.15 -0.01 0.00 2.20 0.00 0.00 35.95 38.18 1wkj h PHE 25 CO 0.02 1.06 -0.19 0.93 -0.60 0.00 0.00 178.31 179.53 1wkj h GLU 26 N 0.48 0.95 -0.23 1.51 5.08 -1.01 -2.57 114.58 118.79 1wkj h GLU 26 Ca 0.00 -0.40 -0.04 0.00 -1.00 0.00 0.00 59.36 57.92 1wkj h GLU 26 Cb 1.14 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 30.34 1wkj h GLU 26 CO 0.11 1.06 -0.06 0.00 -1.00 0.00 0.00 179.01 179.13 1wkj h ARG 27 N 0.79 0.35 0.00 2.33 3.08 -0.85 -1.86 114.38 118.22 1wkj h ARG 27 Ca 0.11 -0.07 -0.06 0.00 0.07 0.00 0.00 59.98 60.03 1wkj h ARG 27 Cb 0.76 -0.05 -0.01 0.00 0.08 0.00 0.00 29.97 30.75 1wkj h ARG 27 CO 0.06 0.42 -0.29 -0.22 -1.07 0.00 0.00 179.97 178.88 1wkj h LYS 28 N 0.33 0.00 0.00 0.04 1.63 -1.13 -3.47 116.57 113.97 1wkj h LYS 28 Ca 0.07 0.00 0.00 0.00 -0.85 0.00 0.00 60.65 59.87 1wkj h LYS 28 Cb 0.32 0.00 0.00 0.00 -0.60 0.00 0.00 32.23 31.95 1wkj h LYS 28 CO 0.01 0.29 0.00 0.41 -3.45 0.00 0.00 179.45 176.71 1wkj n GLY 29 N -0.47 0.78 3.81 5.01 0.00 -0.70 -5.10 105.19 108.53 1wkj n GLY 29 Ca -0.02 0.00 -0.33 0.00 0.00 0.00 0.00 46.02 45.68 1wkj n GLY 29 CO 0.00 0.00 0.00 -1.36 0.00 0.00 0.00 173.32 171.96 1wkj s PHE 30 N -2.00 3.12 -0.13 1.61 0.08 -1.00 -5.00 117.98 114.66 1wkj s PHE 30 Ca 0.00 1.51 -0.07 0.00 0.12 0.00 0.00 56.93 58.49 1wkj s PHE 30 Cb 0.00 -2.96 -0.04 0.00 -0.57 0.00 0.00 43.02 39.45 1wkj s PHE 30 CO 0.00 -0.84 0.14 0.50 -0.10 0.00 0.00 175.22 174.92 1wkj s ARG 31 N -3.90 3.53 -0.53 0.44 3.52 -0.32 -4.55 118.95 117.15 1wkj s ARG 31 Ca 0.63 -0.14 -0.25 0.00 -0.13 0.00 0.00 55.73 55.84 1wkj s ARG 31 Cb -0.14 -3.22 0.03 0.00 -1.56 0.00 0.00 34.95 30.07 1wkj s ARG 31 CO 0.32 0.72 0.99 0.42 -0.81 0.00 0.00 175.30 176.94 1wkj s ILE 32 N -0.87 4.34 -0.22 4.11 1.01 -1.26 -0.55 121.20 127.75 1wkj s ILE 32 Ca 0.14 0.56 0.21 0.00 0.00 0.00 0.00 60.65 61.56 1wkj s ILE 32 Cb -0.12 -4.54 -0.00 0.00 0.01 0.00 0.00 42.46 37.81 1wkj s ILE 32 CO 0.03 -1.07 1.06 0.00 0.00 0.00 0.00 174.94 174.96 1wkj h ALA 33 N 9.28 0.58 -2.28 9.38 0.00 -1.16 -3.48 119.26 131.59 1wkj h ALA 33 Ca -0.25 -0.21 -0.05 0.00 0.00 0.00 0.00 54.91 54.40 1wkj h ALA 33 Cb 1.07 0.06 -0.17 0.00 0.00 0.00 0.00 17.79 18.75 1wkj h ALA 33 CO 1.09 0.24 0.20 0.00 0.00 0.00 0.00 179.25 180.77 1wkj s ALA 34 N -3.23 -1.72 -0.28 0.00 0.00 -1.16 -0.32 121.76 115.04 1wkj s ALA 34 Ca -0.00 1.09 -0.22 0.00 0.00 0.00 0.00 51.96 52.83 1wkj s ALA 34 Cb 0.09 0.25 0.12 0.00 0.00 0.00 0.00 23.12 23.57 1wkj s ALA 34 CO 0.78 -0.48 0.94 -1.17 0.00 0.00 0.00 175.76 175.83 1wkj s LEU 35 N -1.63 -0.56 -0.25 0.00 2.96 -1.26 -1.68 118.68 116.26 1wkj s LEU 35 Ca -0.08 1.00 -0.27 0.00 -0.22 0.00 0.00 54.13 54.57 1wkj s LEU 35 Cb -0.00 1.98 0.13 0.00 0.50 0.00 0.00 46.19 48.79 1wkj s LEU 35 CO 0.03 -0.17 1.07 -1.59 -1.32 0.00 0.00 176.35 174.38 1wkj s LYS 36 N 0.71 0.48 0.02 1.98 -2.85 -0.58 -5.00 119.74 114.50 1wkj s LYS 36 Ca -0.02 0.40 -0.24 0.00 -1.00 0.00 0.00 55.97 55.11 1wkj s LYS 36 Cb -0.05 0.23 -0.05 0.00 -2.06 0.00 0.00 37.83 35.90 1wkj s LYS 36 CO -0.09 -0.09 0.73 -1.17 0.10 0.00 0.00 175.35 174.83 1wkj s LEU 37 N -0.22 4.42 0.10 2.77 2.96 -1.26 -1.09 118.68 126.37 1wkj s LEU 37 Ca 0.02 1.37 -0.15 0.00 -0.22 0.00 0.00 54.13 55.15 1wkj s LEU 37 Cb -0.04 -3.16 0.03 0.00 0.50 0.00 0.00 46.19 43.52 1wkj s LEU 37 CO -0.05 0.01 0.35 0.00 -1.32 0.00 0.00 176.35 175.34 1wkj s MET 38 N 0.06 0.99 -0.26 1.98 0.23 -0.16 -4.97 119.30 117.17 1wkj s MET 38 Ca 0.37 -0.71 -0.08 0.00 -1.03 0.00 0.00 55.69 54.25 1wkj s MET 38 Cb -0.20 0.43 -0.03 0.00 -1.53 0.00 0.00 34.83 33.51 1wkj s MET 38 CO 0.21 -0.37 0.09 -1.14 -2.03 0.00 0.00 175.02 171.79 1wkj s GLN 39 N -3.59 3.63 0.01 3.16 2.00 -1.26 -0.55 119.66 123.06 1wkj s GLN 39 Ca 0.02 -0.50 -0.30 0.00 -2.00 0.00 0.00 55.36 52.57 1wkj s GLN 39 Cb 0.02 -3.39 -0.06 0.00 0.80 0.00 0.00 33.01 30.38 1wkj s GLN 39 CO -0.10 -0.22 1.44 0.42 -0.50 0.00 0.00 175.29 176.32 1wkj s ILE 40 N 1.63 3.61 0.73 -2.34 -1.09 -1.26 -5.00 121.20 117.48 1wkj s ILE 40 Ca 0.06 1.01 -0.11 0.00 -2.23 0.00 0.00 60.65 59.38 1wkj s ILE 40 Cb -0.15 -3.65 0.03 0.00 -1.58 0.00 0.00 42.46 37.10 1wkj s ILE 40 CO 0.05 -0.00 1.07 -0.94 -1.23 0.00 0.00 174.94 173.89 1wkj s SER 41 N 1.95 5.12 0.27 3.58 1.04 -1.26 -4.75 113.70 119.65 1wkj s SER 41 Ca 0.65 1.48 -0.04 0.00 0.48 0.00 0.00 55.95 58.52 1wkj s SER 41 Cb -0.33 -2.31 0.36 0.00 0.10 0.00 0.00 66.02 63.85 1wkj s SER 41 CO 0.27 -1.59 1.94 -0.61 0.98 0.00 0.00 173.24 174.23 1wkj h GLN 42 N -0.82 1.20 -0.20 4.02 5.75 -1.98 -1.05 115.11 122.02 1wkj h GLN 42 Ca -0.45 -0.07 -0.02 0.00 -0.15 0.00 0.00 58.65 57.96 1wkj h GLN 42 Cb 1.23 -0.27 -0.01 0.00 1.07 0.00 0.00 27.48 29.50 1wkj h GLN 42 CO 0.58 0.79 0.05 1.49 -2.65 0.00 0.00 178.83 179.10 1wkj h GLU 43 N 1.24 0.32 -0.67 1.69 4.57 -1.99 -1.69 114.58 118.05 1wkj h GLU 43 Ca 0.35 -0.08 0.00 0.00 -1.18 0.00 0.00 59.36 58.45 1wkj h GLU 43 Cb -0.11 -0.04 -0.03 0.00 -0.16 0.00 0.00 28.75 28.41 1wkj h GLU 43 CO -0.08 0.44 0.43 1.25 -1.18 0.00 0.00 179.01 179.86 1wkj h LEU 44 N 0.15 0.78 -0.58 1.64 5.85 -1.81 0.96 115.31 122.31 1wkj h LEU 44 Ca 0.06 -0.04 -0.03 0.00 0.84 0.00 0.00 57.88 58.71 1wkj h LEU 44 Cb 0.26 -0.20 -0.03 0.00 0.37 0.00 0.00 40.66 41.07 1wkj h LEU 44 CO -0.00 0.59 0.23 0.00 -0.34 0.00 0.00 178.44 178.92 1wkj h ALA 45 N 1.23 0.75 -0.48 1.25 0.00 -1.09 0.93 119.26 121.84 1wkj h ALA 45 Ca 0.24 -0.16 -0.12 0.00 0.00 0.00 0.00 54.91 54.87 1wkj h ALA 45 Cb -0.07 -0.23 -0.01 0.00 0.00 0.00 0.00 17.79 17.48 1wkj h ALA 45 CO -0.05 0.36 -0.16 0.93 0.00 0.00 0.00 179.25 180.33 1wkj h GLU 46 N 0.79 0.97 -0.20 0.00 5.08 -1.01 -0.96 114.58 119.24 1wkj h GLU 46 Ca 0.19 -0.39 0.00 0.00 -1.00 0.00 0.00 59.36 58.16 1wkj h GLU 46 Cb 0.20 -0.04 -0.01 0.00 0.50 0.00 0.00 28.75 29.39 1wkj h GLU 46 CO -0.02 1.06 0.13 0.00 -1.00 0.00 0.00 179.01 179.18 1wkj h ARG 47 N 0.82 0.26 -0.32 2.33 2.47 -0.51 0.18 114.38 119.62 1wkj h ARG 47 Ca 0.12 -0.02 0.01 0.00 -1.26 0.00 0.00 59.98 58.83 1wkj h ARG 47 Cb 0.73 -0.06 -0.02 0.00 -1.65 0.00 0.00 29.97 28.98 1wkj h ARG 47 CO 0.06 0.18 0.20 1.25 0.56 0.00 0.00 179.97 182.22 1wkj h HIS 48 N 0.26 0.37 -0.55 3.04 2.76 -0.64 -2.90 115.15 117.50 1wkj h HIS 48 Ca 0.07 0.01 -0.02 0.00 -2.20 0.00 0.00 60.37 58.24 1wkj h HIS 48 Cb -0.02 -0.12 -0.01 0.00 1.55 0.00 0.00 27.41 28.81 1wkj h HIS 48 CO -0.06 0.23 0.02 0.66 -1.30 0.00 0.00 177.93 177.48 1wkj n TYR 49 N -4.89 1.98 -0.34 5.26 4.01 -0.38 -4.62 117.16 118.18 1wkj n TYR 49 Ca -0.01 -0.71 0.22 0.00 -0.16 0.00 0.00 57.90 57.24 1wkj n TYR 49 Cb 0.04 -0.50 0.45 0.00 -0.31 0.00 0.00 39.34 39.01 1wkj n TYR 49 CO 0.00 0.00 0.00 0.00 -0.46 0.00 0.00 176.86 176.40 1wkj h ALA 50 N 3.77 1.89 -0.99 -0.72 0.00 -0.42 0.12 119.26 122.91 1wkj h ALA 50 Ca 0.02 0.17 0.29 0.00 0.00 0.00 0.00 54.91 55.39 1wkj h ALA 50 Cb 1.91 0.12 -0.04 0.00 0.00 0.00 0.00 17.79 19.79 1wkj h ALA 50 CO 0.48 -0.49 0.71 1.49 0.00 0.00 0.00 179.25 181.44 1wkj h GLU 51 N 0.39 0.00 -0.36 0.00 4.81 -1.85 -0.15 114.58 117.41 1wkj h GLU 51 Ca 0.71 -0.00 0.00 0.00 -0.13 0.00 0.00 59.36 59.94 1wkj h GLU 51 Cb 1.54 -0.00 0.00 0.00 0.63 0.00 0.00 28.75 30.92 1wkj h GLU 51 CO -0.57 0.00 0.00 0.72 -0.73 0.00 0.00 179.01 178.43 1wkj n HIS 52 N -4.24 0.75 0.30 0.92 8.25 0.42 -4.64 115.22 116.98 1wkj n HIS 52 Ca 0.21 -0.64 0.17 0.00 -0.26 0.00 0.00 57.72 57.20 1wkj n HIS 52 Cb 1.05 -0.15 0.88 0.00 1.12 0.00 0.00 29.99 32.89 1wkj n HIS 52 CO 0.00 0.00 0.00 0.07 0.64 0.00 0.00 176.34 177.05 1wkj h ARG 53 N 2.24 0.00 0.10 -0.41 0.11 -0.98 -0.03 114.38 115.41 1wkj h ARG 53 Ca 0.00 0.00 -0.33 0.00 0.10 0.00 0.00 59.98 59.75 1wkj h ARG 53 Cb 1.06 0.00 -0.02 0.00 1.11 0.00 0.00 29.97 32.12 1wkj h ARG 53 CO 0.10 0.00 -1.81 0.93 0.10 0.00 0.00 179.97 179.30 1wkj h GLU 54 N 0.00 0.22 -6.61 0.08 4.39 -1.82 -3.48 114.58 107.35 1wkj h GLU 54 Ca 0.03 -0.38 -0.55 0.00 0.34 0.00 0.00 59.36 58.80 1wkj h GLU 54 Cb 0.58 0.14 0.20 0.00 -0.10 0.00 0.00 28.75 29.58 1wkj h GLU 54 CO -0.00 1.05 -0.62 1.63 -1.16 0.00 0.00 179.01 179.91 1wkj n LYS 55 N -3.39 0.06 0.19 2.33 4.76 -0.02 -4.91 118.16 117.18 1wkj n LYS 55 Ca -0.24 0.06 0.12 0.00 -2.87 0.00 0.00 58.31 55.38 1wkj n LYS 55 Cb 1.05 -1.73 0.20 0.00 -1.84 0.00 0.00 35.03 32.71 1wkj n LYS 55 CO 0.00 0.00 0.00 -1.00 -1.37 0.00 0.00 177.40 175.03 1wkj h PRO 56 N -0.82 0.00 -0.01 1.97 0.13 -1.92 -3.20 132.00 128.15 1wkj h PRO 56 Ca -0.44 0.00 0.00 0.00 -0.87 0.00 0.00 66.00 64.69 1wkj h PRO 56 Cb 1.33 0.00 0.00 0.00 0.13 0.00 0.00 31.00 32.46 1wkj h PRO 56 CO 0.38 0.00 -0.18 1.97 -0.23 0.00 0.00 178.00 179.94 1wkj n PHE 57 N -2.91 0.00 0.15 1.56 1.16 -1.26 -4.39 117.46 111.77 1wkj n PHE 57 Ca 0.04 0.00 -0.14 0.00 -1.87 0.00 0.00 57.45 55.48 1wkj n PHE 57 Cb 0.51 -0.09 -0.06 0.00 -1.61 0.00 0.00 39.48 38.23 1wkj n PHE 57 CO 0.00 0.00 0.00 0.35 -1.87 0.00 0.00 176.76 175.24 1wkj h PHE 58 N 1.54 -0.83 -0.86 2.97 3.04 -1.75 -1.52 116.94 119.52 1wkj h PHE 58 Ca 0.00 0.01 0.23 0.00 3.98 0.00 0.00 57.97 62.19 1wkj h PHE 58 Cb 0.50 0.34 -0.04 0.00 2.56 0.00 0.00 35.95 39.30 1wkj h PHE 58 CO 0.00 -0.42 0.60 -1.35 -2.02 0.00 0.00 178.31 175.12 1wkj h PRO 59 N -0.57 0.13 -0.06 6.41 0.11 -1.83 -0.78 132.00 135.41 1wkj h PRO 59 Ca 0.01 -0.01 -0.02 0.00 0.11 0.00 0.00 66.00 66.10 1wkj h PRO 59 Cb 0.57 -0.03 -0.00 0.00 0.11 0.00 0.00 31.00 31.65 1wkj h PRO 59 CO -0.13 0.09 -0.03 0.78 -0.21 0.00 0.00 178.00 178.49 1wkj h GLY 60 N 0.13 0.14 0.65 -0.55 0.00 -1.58 -2.14 103.07 99.72 1wkj h GLY 60 Ca 0.42 -0.13 0.07 0.00 0.00 0.00 0.00 47.33 47.70 1wkj h GLY 60 CO -0.06 0.12 0.51 1.41 0.00 0.00 0.00 176.54 178.51 1wkj h LEU 61 N -0.27 0.78 -0.20 3.11 3.38 -0.45 -1.87 115.31 119.80 1wkj h LEU 61 Ca 0.01 0.03 -0.03 0.00 0.09 0.00 0.00 57.88 57.98 1wkj h LEU 61 Cb 0.49 -0.13 -0.01 0.00 0.09 0.00 0.00 40.66 41.10 1wkj h LEU 61 CO 0.01 0.48 -0.00 0.58 0.09 0.00 0.00 178.44 179.60 1wkj h VAL 62 N 0.91 1.25 -0.68 1.22 2.07 -1.38 -1.47 116.25 118.17 1wkj h VAL 62 Ca 0.38 -0.87 0.00 0.00 0.82 0.00 0.00 66.70 67.03 1wkj h VAL 62 Cb 0.24 1.44 -0.03 0.00 -1.52 0.00 0.00 31.29 31.42 1wkj h VAL 62 CO -0.20 0.26 0.43 -0.09 0.02 0.00 0.00 177.57 177.99 1wkj h ARG 63 N 0.10 0.91 -0.16 1.57 2.43 -1.11 -2.40 114.38 115.72 1wkj h ARG 63 Ca 0.06 -0.07 -0.04 0.00 -0.81 0.00 0.00 59.98 59.12 1wkj h ARG 63 Cb 0.39 -0.20 -0.00 0.00 -0.42 0.00 0.00 29.97 29.74 1wkj h ARG 63 CO 0.01 0.63 -0.04 0.35 -1.51 0.00 0.00 179.97 179.40 1wkj h PHE 64 N 0.92 0.35 0.00 2.20 3.57 -1.30 -1.05 116.94 121.64 1wkj h PHE 64 Ca 0.25 -0.08 0.00 0.00 3.53 0.00 0.00 57.97 61.67 1wkj h PHE 64 Cb -0.06 -0.09 0.00 0.00 2.79 0.00 0.00 35.95 38.59 1wkj h PHE 64 CO -0.02 0.59 0.00 0.97 -2.23 0.00 0.00 178.31 177.62 1wkj h ILE 65 N 0.01 0.00 -0.24 1.41 6.09 -1.18 -1.98 117.51 121.63 1wkj h ILE 65 Ca 0.04 -0.22 0.00 0.00 -1.37 0.00 0.00 64.86 63.31 1wkj h ILE 65 Cb 0.48 1.01 0.00 0.00 0.47 0.00 0.00 36.82 38.78 1wkj h ILE 65 CO 0.02 0.00 0.00 0.35 -3.07 0.00 0.00 178.15 175.45 1wkj n THR 66 N -2.61 0.79 0.32 2.19 -2.24 -0.91 -4.60 114.28 107.22 1wkj n THR 66 Ca 0.00 -0.89 0.14 0.00 -2.27 0.00 0.00 64.05 61.03 1wkj n THR 66 Cb 0.18 0.65 0.63 0.00 -2.10 0.00 0.00 70.33 69.69 1wkj n THR 66 CO 0.00 0.00 0.00 0.77 -0.57 0.00 0.00 175.07 175.27 1wkj h SER 67 N 1.78 0.00 -5.64 3.42 4.64 -0.38 -3.46 113.55 113.90 1wkj h SER 67 Ca 0.00 0.00 0.27 0.00 -0.47 0.00 0.00 61.79 61.59 1wkj h SER 67 Cb 0.64 0.00 -0.09 0.00 -0.31 0.00 0.00 62.40 62.64 1wkj h SER 67 CO 0.00 0.00 0.74 -0.83 -0.87 0.00 0.00 176.83 175.87 1wkj s GLY 68 N -3.77 -0.22 0.70 -0.77 0.00 -1.26 -5.10 107.32 96.90 1wkj s GLY 68 Ca 0.01 0.26 -0.15 0.00 0.00 0.00 0.00 44.72 44.84 1wkj s GLY 68 CO 0.40 1.70 1.17 2.56 0.00 0.00 0.00 173.10 178.92 1wkj s PRO 69 N -2.45 2.44 0.33 2.90 0.04 -1.26 -4.63 135.00 132.37 1wkj s PRO 69 Ca 0.18 1.62 0.06 0.00 0.04 0.00 0.00 61.00 62.90 1wkj s PRO 69 Cb 0.01 -1.88 -0.06 0.00 0.04 0.00 0.00 34.50 32.60 1wkj s PRO 69 CO -0.00 -1.57 -0.00 0.14 0.04 0.00 0.00 177.00 175.60 1wkj s VAL 70 N -2.11 1.59 -0.29 -0.36 -7.23 0.28 -4.11 120.40 108.18 1wkj s VAL 70 Ca 0.71 -2.06 -0.01 0.00 -1.81 0.00 0.00 61.98 58.82 1wkj s VAL 70 Cb -0.26 -2.70 0.05 0.00 0.56 0.00 0.00 36.38 34.03 1wkj s VAL 70 CO 0.43 -0.12 -0.03 -0.69 -0.31 0.00 0.00 175.10 174.38 1wkj s VAL 71 N -3.03 2.84 0.17 1.32 1.01 -0.92 -0.98 120.40 120.80 1wkj s VAL 71 Ca 0.33 -1.38 -0.06 0.00 0.00 0.00 0.00 61.98 60.88 1wkj s VAL 71 Cb 0.07 -2.61 -0.06 0.00 0.00 0.00 0.00 36.38 33.77 1wkj s VAL 71 CO 0.15 -0.05 0.42 0.00 0.00 0.00 0.00 175.10 175.61 1wkj s ALA 72 N 1.24 3.74 0.17 5.51 0.00 -0.25 -0.81 121.76 131.36 1wkj s ALA 72 Ca -0.05 -0.50 -0.23 0.00 0.00 0.00 0.00 51.96 51.18 1wkj s ALA 72 Cb -0.19 -2.20 0.06 0.00 0.00 0.00 0.00 23.12 20.79 1wkj s ALA 72 CO -0.02 0.62 0.63 0.00 0.00 0.00 0.00 175.76 177.00 1wkj s MET 73 N -2.73 1.33 -0.12 0.00 0.23 0.52 -1.52 119.30 117.02 1wkj s MET 73 Ca 0.43 -0.54 0.01 0.00 -1.03 0.00 0.00 55.69 54.56 1wkj s MET 73 Cb -0.12 0.58 0.02 0.00 -1.53 0.00 0.00 34.83 33.78 1wkj s MET 73 CO 0.24 -0.59 -0.14 0.08 -2.03 0.00 0.00 175.02 172.58 1wkj s VAL 74 N -3.74 1.46 -0.09 5.16 1.01 -0.68 -0.89 120.40 122.62 1wkj s VAL 74 Ca 0.03 -0.60 -0.02 0.00 0.00 0.00 0.00 61.98 61.38 1wkj s VAL 74 Cb -0.02 -1.35 -0.03 0.00 0.00 0.00 0.00 36.38 34.98 1wkj s VAL 74 CO -0.10 0.43 0.01 -0.76 0.00 0.00 0.00 175.10 174.69 1wkj s LEU 75 N 1.15 3.64 -0.01 3.92 1.43 -0.46 -0.52 118.68 127.82 1wkj s LEU 75 Ca -0.03 0.16 0.07 0.00 -1.03 0.00 0.00 54.13 53.30 1wkj s LEU 75 Cb -0.14 -1.84 -0.02 0.00 0.03 0.00 0.00 46.19 44.22 1wkj s LEU 75 CO -0.04 0.38 -0.21 -0.70 0.23 0.00 0.00 176.35 176.00 1wkj s GLU 76 N -0.87 1.70 0.00 1.70 2.12 0.28 -1.20 118.70 122.42 1wkj s GLU 76 Ca 0.13 -0.79 0.00 0.00 0.36 0.00 0.00 54.97 54.67 1wkj s GLU 76 Cb -0.11 -1.66 0.00 0.00 0.26 0.00 0.00 34.13 32.61 1wkj s GLU 76 CO 0.02 0.45 0.00 0.41 -0.54 0.00 0.00 175.26 175.61 1wkj n GLY 77 N 2.46 2.42 3.60 -1.50 0.00 -0.86 -1.17 105.19 110.14 1wkj n GLY 77 Ca -0.16 -1.18 -0.50 0.00 0.00 0.00 0.00 46.02 44.19 1wkj n GLY 77 CO 0.00 0.00 0.00 -1.05 0.00 0.00 0.00 173.32 172.27 1wkj n PRO 78 N -1.17 1.64 -3.17 1.61 -0.02 -1.26 -1.95 135.00 130.68 1wkj n PRO 78 Ca 0.00 0.55 -0.22 0.00 -2.02 0.00 0.00 63.50 61.81 1wkj n PRO 78 Cb 0.00 -2.56 0.01 0.00 -0.02 0.00 0.00 33.50 30.93 1wkj n PRO 78 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1wkj n GLY 79 N 5.20 -0.50 0.32 -1.23 0.00 -1.26 -4.87 105.19 102.85 1wkj n GLY 79 Ca 0.30 0.10 0.08 0.00 0.00 0.00 0.00 46.02 46.50 1wkj n GLY 79 CO 0.00 0.00 0.00 -0.24 0.00 0.00 0.00 173.32 173.08 1wkj h VAL 80 N -1.05 0.99 0.44 1.61 3.04 -1.69 -1.89 116.25 117.70 1wkj h VAL 80 Ca -0.46 -0.13 -0.02 0.00 -1.01 0.00 0.00 66.70 65.09 1wkj h VAL 80 Cb 1.31 0.59 0.00 0.00 -2.01 0.00 0.00 31.29 31.19 1wkj h VAL 80 CO 0.53 0.07 -0.21 0.58 -1.01 0.00 0.00 177.57 177.53 1wkj h VAL 81 N 0.37 0.56 -0.31 1.51 2.07 -1.86 -0.43 116.25 118.16 1wkj h VAL 81 Ca 0.17 -0.14 -0.12 0.00 0.82 0.00 0.00 66.70 67.43 1wkj h VAL 81 Cb 0.22 0.63 -0.01 0.00 -1.52 0.00 0.00 31.29 30.61 1wkj h VAL 81 CO -0.04 0.03 -0.32 0.00 0.02 0.00 0.00 177.57 177.26 1wkj h ALA 82 N -0.14 0.86 -0.30 1.67 0.00 -1.87 -2.44 119.26 117.04 1wkj h ALA 82 Ca -0.06 -0.41 -0.02 0.00 0.00 0.00 0.00 54.91 54.43 1wkj h ALA 82 Cb 0.50 -0.13 -0.01 0.00 0.00 0.00 0.00 17.79 18.15 1wkj h ALA 82 CO 0.10 0.63 0.12 0.93 0.00 0.00 0.00 179.25 181.03 1wkj h GLU 83 N 0.57 0.45 -0.70 0.00 4.39 -1.28 -1.66 114.58 116.36 1wkj h GLU 83 Ca 0.06 -0.08 -0.04 0.00 0.34 0.00 0.00 59.36 59.64 1wkj h GLU 83 Cb 0.82 -0.07 -0.03 0.00 -0.10 0.00 0.00 28.75 29.37 1wkj h GLU 83 CO 0.07 0.47 0.27 0.28 -1.16 0.00 0.00 179.01 178.93 1wkj h VAL 84 N 0.34 1.24 -0.57 3.13 2.07 -1.04 0.76 116.25 122.18 1wkj h VAL 84 Ca 0.10 -0.77 0.04 0.00 0.82 0.00 0.00 66.70 66.89 1wkj h VAL 84 Cb 0.19 0.42 -0.04 0.00 -1.52 0.00 0.00 31.29 30.33 1wkj h VAL 84 CO -0.01 0.31 0.32 0.03 0.02 0.00 0.00 177.57 178.25 1wkj h ARG 85 N 1.01 0.61 -0.54 1.57 2.47 -1.17 0.16 114.38 118.49 1wkj h ARG 85 Ca 0.23 -0.04 -0.08 0.00 -1.26 0.00 0.00 59.98 58.84 1wkj h ARG 85 Cb 0.21 -0.14 -0.02 0.00 -1.65 0.00 0.00 29.97 28.37 1wkj h ARG 85 CO -0.02 0.40 0.02 -0.22 0.56 0.00 0.00 179.97 180.72 1wkj h LYS 86 N 0.63 0.94 -0.44 0.04 3.64 -0.52 -2.65 116.57 118.21 1wkj h LYS 86 Ca 0.24 -0.29 -0.05 0.00 -1.27 0.00 0.00 60.65 59.28 1wkj h LYS 86 Cb 0.09 -0.09 -0.02 0.00 -0.41 0.00 0.00 32.23 31.80 1wkj h LYS 86 CO -0.13 0.94 0.05 0.52 -2.27 0.00 0.00 179.45 178.55 1wkj h MET 87 N 0.81 0.68 -0.09 1.90 2.86 -0.26 -2.83 114.93 118.01 1wkj h MET 87 Ca 0.16 -0.15 -0.16 0.00 -2.06 0.00 0.00 59.70 57.49 1wkj h MET 87 Cb 0.50 -0.10 -0.01 0.00 0.06 0.00 0.00 31.60 32.05 1wkj h MET 87 CO 0.02 0.66 -0.63 0.52 1.06 0.00 0.00 176.91 178.54 1wkj h MET 88 N 0.65 0.34 0.00 1.72 2.86 -0.85 -1.00 114.93 118.66 1wkj h MET 88 Ca 0.14 -0.24 0.00 0.00 -2.06 0.00 0.00 59.70 57.54 1wkj h MET 88 Cb 0.33 0.04 0.00 0.00 0.06 0.00 0.00 31.60 32.03 1wkj h MET 88 CO 0.01 0.86 0.00 0.41 1.06 0.00 0.00 176.91 179.25 1wkj n GLY 89 N 0.35 -0.70 3.56 8.32 0.00 -1.01 -1.28 105.19 114.42 1wkj n GLY 89 Ca -0.03 -1.72 -0.42 0.00 0.00 0.00 0.00 46.02 43.85 1wkj n GLY 89 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 1wkj n ALA 90 N -0.53 -0.44 -0.16 4.61 0.00 -1.26 -4.88 120.51 117.85 1wkj n ALA 90 Ca 0.00 0.24 -0.04 0.00 0.00 0.00 0.00 53.44 53.64 1wkj n ALA 90 Cb 0.00 -1.97 0.05 0.00 0.00 0.00 0.00 19.45 17.53 1wkj n ALA 90 CO 0.00 0.00 0.00 1.15 0.00 0.00 0.00 177.50 178.65 1wkj h THR 91 N 1.37 0.88 -3.50 0.00 2.02 -1.96 -3.37 112.91 108.35 1wkj h THR 91 Ca -0.42 -0.13 -0.59 0.00 0.77 0.00 0.00 66.41 66.03 1wkj h THR 91 Cb 1.36 0.45 -0.09 0.00 -1.74 0.00 0.00 68.15 68.13 1wkj h THR 91 CO 0.56 0.07 0.61 -1.00 0.37 0.00 0.00 175.52 176.13 1wkj s HIS 92 N -6.13 3.06 0.62 3.16 3.76 -1.26 -4.86 115.29 113.64 1wkj s HIS 92 Ca -0.13 0.75 0.26 0.00 -0.15 0.00 0.00 55.06 55.79 1wkj s HIS 92 Cb 0.14 -3.68 1.30 0.00 1.11 0.00 0.00 32.58 31.44 1wkj s HIS 92 CO 0.73 -0.85 1.72 -1.35 -0.85 0.00 0.00 174.74 174.14 1wkj h PRO 93 N 8.52 0.00 -0.03 8.40 0.11 -1.83 0.27 132.00 147.44 1wkj h PRO 93 Ca -0.23 0.00 -0.08 0.00 0.11 0.00 0.00 66.00 65.80 1wkj h PRO 93 Cb 1.08 0.00 -0.01 0.00 0.11 0.00 0.00 31.00 32.18 1wkj h PRO 93 CO 0.99 0.00 -0.34 1.57 -0.21 0.00 0.00 178.00 180.01 1wkj h LYS 94 N 0.00 0.05 0.00 1.05 2.10 -1.91 -2.81 116.57 115.06 1wkj h LYS 94 Ca 0.19 -0.02 0.00 0.00 -2.00 0.00 0.00 60.65 58.82 1wkj h LYS 94 Cb 1.42 -0.00 0.00 0.00 -0.90 0.00 0.00 32.23 32.75 1wkj h LYS 94 CO -0.00 0.39 -1.16 -0.25 -2.00 0.00 0.00 179.45 176.43 1wkj n ASP 95 N -4.12 0.60 -4.70 7.07 8.00 0.91 -4.93 116.55 119.38 1wkj n ASP 95 Ca -0.02 -0.35 -0.42 0.00 0.71 0.00 0.00 54.79 54.71 1wkj n ASP 95 Cb 0.39 1.01 -0.03 0.00 -0.02 0.00 0.00 41.12 42.48 1wkj n ASP 95 CO 0.00 0.00 0.00 0.00 -0.39 0.00 0.00 177.20 176.81 1wkj s ALA 96 N -3.20 3.59 0.36 2.24 0.00 -0.96 -4.64 121.76 119.15 1wkj s ALA 96 Ca 0.03 1.03 -0.18 0.00 0.00 0.00 0.00 51.96 52.84 1wkj s ALA 96 Cb 0.15 -3.57 -0.10 0.00 0.00 0.00 0.00 23.12 19.60 1wkj s ALA 96 CO 0.83 -0.75 0.83 -0.51 0.00 0.00 0.00 175.76 176.16 1wkj s LEU 97 N 1.69 4.05 0.50 0.00 1.43 -1.26 -4.47 118.68 120.62 1wkj s LEU 97 Ca 0.65 1.48 -0.23 0.00 -1.03 0.00 0.00 54.13 55.01 1wkj s LEU 97 Cb -0.35 -4.23 -0.07 0.00 0.03 0.00 0.00 46.19 41.57 1wkj s LEU 97 CO 0.29 -0.24 1.22 -2.65 0.23 0.00 0.00 176.35 175.19 1wkj n PRO 98 N -0.36 1.59 0.00 1.29 -0.02 -1.26 -1.84 135.00 134.41 1wkj n PRO 98 Ca 0.04 0.58 0.00 0.00 -2.02 0.00 0.00 63.50 62.10 1wkj n PRO 98 Cb 0.53 -2.38 0.00 0.00 -0.02 0.00 0.00 33.50 31.63 1wkj n PRO 98 CO 0.00 0.00 0.00 0.41 1.98 0.00 0.00 175.50 177.89 1wkj n GLY 99 N 0.92 3.20 3.89 -1.23 0.00 -1.26 -4.99 105.19 105.72 1wkj n GLY 99 Ca 0.10 0.00 -0.29 0.00 0.00 0.00 0.00 46.02 45.82 1wkj n GLY 99 CO 0.00 0.00 0.00 -1.59 0.00 0.00 0.00 173.32 171.73 1wkj s THR 100 N -2.82 4.88 0.07 2.61 2.01 -0.77 -4.94 115.64 116.69 1wkj s THR 100 Ca 0.00 0.38 -0.26 0.00 0.31 0.00 0.00 61.69 62.13 1wkj s THR 100 Cb 0.00 -3.75 -0.16 0.00 0.01 0.00 0.00 72.50 68.60 1wkj s THR 100 CO 0.00 -0.49 1.65 0.40 -0.69 0.00 0.00 174.62 175.49 1wkj h ILE 101 N 1.09 0.83 -0.17 1.82 2.04 -1.17 0.61 117.51 122.56 1wkj h ILE 101 Ca -0.47 -0.10 -0.11 0.00 1.00 0.00 0.00 64.86 65.17 1wkj h ILE 101 Cb 1.19 0.90 -0.01 0.00 -0.74 0.00 0.00 36.82 38.16 1wkj h ILE 101 CO 0.64 0.02 -0.39 0.03 0.00 0.00 0.00 178.15 178.46 1wkj h ARG 102 N -0.31 0.37 -0.26 2.37 3.08 -1.45 -0.14 114.38 118.05 1wkj h ARG 102 Ca -0.03 -0.17 -0.05 0.00 0.07 0.00 0.00 59.98 59.80 1wkj h ARG 102 Cb 0.24 -0.00 -0.01 0.00 0.08 0.00 0.00 29.97 30.27 1wkj h ARG 102 CO 0.04 0.70 -0.05 0.78 -1.07 0.00 0.00 179.97 180.38 1wkj h GLY 103 N 1.14 0.43 0.72 0.04 0.00 -1.65 -0.85 103.07 102.89 1wkj h GLY 103 Ca 0.03 -0.25 -0.23 0.00 0.00 0.00 0.00 47.33 46.88 1wkj h GLY 103 CO 0.07 0.23 -1.74 1.22 0.00 0.00 0.00 176.54 176.32 1wkj n ASP 104 N -4.29 0.63 -0.00 0.19 8.00 0.18 -4.64 116.55 116.62 1wkj n ASP 104 Ca 0.01 0.29 0.03 0.00 0.71 0.00 0.00 54.79 55.82 1wkj n ASP 104 Cb 0.24 0.39 -0.04 0.00 -0.02 0.00 0.00 41.12 41.70 1wkj n ASP 104 CO 0.00 0.00 0.00 0.49 -0.39 0.00 0.00 177.20 177.30 1wkj n PHE 105 N -2.86 0.00 -4.16 1.24 3.01 -0.09 -5.06 117.46 109.54 1wkj n PHE 105 Ca -0.16 0.00 -0.27 0.00 1.01 0.00 0.00 57.45 58.03 1wkj n PHE 105 Cb 0.95 -0.10 -0.07 0.00 -0.01 0.00 0.00 39.48 40.25 1wkj n PHE 105 CO 0.00 0.00 0.00 0.00 1.01 0.00 0.00 176.76 177.77 1wkj s ALA 106 N -2.21 3.32 0.00 4.37 0.00 -0.33 -4.97 121.76 121.94 1wkj s ALA 106 Ca -0.01 -1.27 0.00 0.00 0.00 0.00 0.00 51.96 50.68 1wkj s ALA 106 Cb 0.03 -1.14 0.00 0.00 0.00 0.00 0.00 23.12 22.02 1wkj s ALA 106 CO 0.22 0.54 0.00 0.25 0.00 0.00 0.00 175.76 176.76 1wkj n THR 107 N -0.03 0.00 -4.28 0.00 -2.24 -1.26 -4.78 114.28 101.68 1wkj n THR 107 Ca -0.10 0.00 -0.18 0.00 -2.27 0.00 0.00 64.05 61.51 1wkj n THR 107 Cb 0.54 -0.28 -0.11 0.00 -2.10 0.00 0.00 70.33 68.39 1wkj n THR 107 CO 0.00 0.00 0.00 0.42 -0.57 0.00 0.00 175.07 174.92 1wkj s THR 108 N -1.69 1.47 0.15 4.28 -4.23 -1.26 -4.75 115.64 109.61 1wkj s THR 108 Ca 0.00 -1.97 -0.11 0.00 -1.18 0.00 0.00 61.69 58.43 1wkj s THR 108 Cb 0.00 -1.80 -0.02 0.00 1.34 0.00 0.00 72.50 72.03 1wkj s THR 108 CO 0.00 -0.54 1.52 -0.29 -0.54 0.00 0.00 174.62 174.77 1wkj h ILE 109 N 3.02 1.27 -0.76 2.99 6.09 -1.97 -3.18 117.51 124.98 1wkj h ILE 109 Ca -0.39 -1.40 0.01 0.00 -1.37 0.00 0.00 64.86 61.70 1wkj h ILE 109 Cb 1.20 1.23 -0.04 0.00 0.47 0.00 0.00 36.82 39.68 1wkj h ILE 109 CO 0.57 0.48 0.50 0.44 -3.07 0.00 0.00 178.15 177.07 1wkj h ASP 110 N 0.77 0.87 -2.99 2.19 3.32 -1.97 -3.24 116.42 115.38 1wkj h ASP 110 Ca 0.09 -0.03 -0.68 0.00 0.02 0.00 0.00 57.03 56.43 1wkj h ASP 110 Cb 0.82 -0.22 -0.37 0.00 0.22 0.00 0.00 39.33 39.79 1wkj h ASP 110 CO 0.07 0.63 -0.15 -0.62 -1.72 0.00 0.00 179.24 177.46 1wkj n GLU 111 N -4.55 2.75 -1.20 3.56 1.02 -1.21 -4.89 120.64 116.11 1wkj n GLU 111 Ca 0.07 -4.54 -0.22 0.00 -0.02 0.00 0.00 57.16 52.46 1wkj n GLU 111 Cb 0.02 -2.38 0.19 0.00 -0.02 0.00 0.00 31.44 29.25 1wkj n GLU 111 CO 0.00 0.00 0.00 0.27 1.18 0.00 0.00 177.13 178.58 1wkj n ASN 112 N 1.81 3.76 0.00 1.62 6.94 -1.20 -4.26 115.26 123.93 1wkj n ASN 112 Ca 0.24 -3.59 0.00 0.00 -0.02 0.00 0.00 54.58 51.20 1wkj n ASN 112 Cb 0.37 -0.82 0.00 0.00 -2.36 0.00 0.00 39.78 36.97 1wkj n ASN 112 CO 0.00 0.00 0.00 0.52 -1.03 0.00 0.00 177.26 176.75 1wkj n VAL 113 N -1.08 0.00 -3.70 3.53 0.31 -1.26 -4.81 118.33 111.32 1wkj n VAL 113 Ca 0.57 0.00 -0.10 0.00 -0.01 0.00 0.00 64.34 64.80 1wkj n VAL 113 Cb 1.63 0.00 -0.05 0.00 -0.91 0.00 0.00 33.84 34.51 1wkj n VAL 113 CO 0.00 0.00 0.00 -0.51 -1.32 0.00 0.00 176.83 175.00 1wkj s ILE 114 N 0.00 0.07 0.02 2.52 2.07 -1.26 -0.97 121.20 123.65 1wkj s ILE 114 Ca 0.00 -0.72 0.02 0.00 -1.41 0.00 0.00 60.65 58.54 1wkj s ILE 114 Cb 0.00 -1.31 -0.02 0.00 0.13 0.00 0.00 42.46 41.26 1wkj s ILE 114 CO 0.00 -0.30 -0.07 -2.28 -1.91 0.00 0.00 174.94 170.37 1wkj s HIS 115 N -3.83 0.63 -0.07 3.50 5.65 -0.28 -4.90 115.29 115.98 1wkj s HIS 115 Ca 0.05 -0.32 -0.06 0.00 0.25 0.00 0.00 55.06 54.98 1wkj s HIS 115 Cb 0.02 -0.39 0.02 0.00 -1.18 0.00 0.00 32.58 31.05 1wkj s HIS 115 CO -0.09 -0.04 0.18 0.20 -0.65 0.00 0.00 174.74 174.34 1wkj s GLY 116 N -0.96 -0.13 0.12 1.59 0.00 -1.26 -1.59 107.32 105.09 1wkj s GLY 116 Ca -0.04 0.56 -0.35 0.00 0.00 0.00 0.00 44.72 44.89 1wkj s GLY 116 CO 0.00 0.55 1.26 1.44 0.00 0.00 0.00 173.10 176.34 1wkj n SER 117 N 3.18 1.48 0.05 1.64 7.64 -0.60 -4.89 113.62 122.11 1wkj n SER 117 Ca -0.15 1.13 -0.11 0.00 1.01 0.00 0.00 58.87 60.75 1wkj n SER 117 Cb 0.58 -1.20 0.00 0.00 -1.01 0.00 0.00 64.21 62.58 1wkj n SER 117 CO 0.00 0.00 0.00 0.00 -3.01 0.00 0.00 175.04 172.03 1wkj h ALA 118 N 4.00 0.51 -2.68 -0.43 0.00 -1.92 -3.45 119.26 115.30 1wkj h ALA 118 Ca -0.46 -0.63 -0.19 0.00 0.00 0.00 0.00 54.91 53.63 1wkj h ALA 118 Cb 1.34 -0.05 -0.13 0.00 0.00 0.00 0.00 17.79 18.95 1wkj h ALA 118 CO 0.74 0.77 -0.46 0.95 0.00 0.00 0.00 179.25 181.26 1wkj s THR 119 N -3.53 0.00 0.23 0.00 -4.23 -1.26 -4.91 115.64 101.95 1wkj s THR 119 Ca -0.06 -1.81 -0.06 0.00 -1.18 0.00 0.00 61.69 58.57 1wkj s THR 119 Cb 0.10 -2.41 0.20 0.00 1.34 0.00 0.00 72.50 71.73 1wkj s THR 119 CO 0.85 0.00 1.85 -0.07 -0.54 0.00 0.00 174.62 176.72 1wkj h LEU 120 N 2.49 0.83 -0.49 4.79 3.38 -1.93 -0.25 115.31 124.12 1wkj h LEU 120 Ca -0.33 0.01 -0.06 0.00 0.09 0.00 0.00 57.88 57.59 1wkj h LEU 120 Cb 1.25 -0.16 -0.02 0.00 0.09 0.00 0.00 40.66 41.82 1wkj h LEU 120 CO 0.47 0.54 0.07 -0.33 0.09 0.00 0.00 178.44 179.28 1wkj h GLU 121 N 0.97 0.82 -0.33 1.13 3.07 -1.98 -2.37 114.58 115.89 1wkj h GLU 121 Ca 0.35 -0.23 -0.06 0.00 -0.50 0.00 0.00 59.36 58.93 1wkj h GLU 121 Cb 0.12 -0.09 -0.02 0.00 -0.84 0.00 0.00 28.75 27.92 1wkj h GLU 121 CO -0.15 0.83 -0.05 -0.44 -1.40 0.00 0.00 179.01 177.79 1wkj h ASP 122 N 0.69 0.51 -0.11 1.42 3.32 -1.82 -2.73 116.42 117.71 1wkj h ASP 122 Ca 0.15 -0.11 -0.00 0.00 0.02 0.00 0.00 57.03 57.08 1wkj h ASP 122 Cb 0.41 -0.14 -0.01 0.00 0.22 0.00 0.00 39.33 39.82 1wkj h ASP 122 CO 0.01 0.62 0.06 0.00 -1.72 0.00 0.00 179.24 178.21 1wkj h ALA 123 N 1.44 0.14 -0.50 3.45 0.00 -0.67 0.20 119.26 123.33 1wkj h ALA 123 Ca 0.10 -0.05 0.03 0.00 0.00 0.00 0.00 54.91 54.99 1wkj h ALA 123 Cb 0.41 -0.04 -0.03 0.00 0.00 0.00 0.00 17.79 18.12 1wkj h ALA 123 CO 0.02 -0.33 0.29 1.96 0.00 0.00 0.00 179.25 181.19 1wkj h GLN 124 N 0.09 0.56 -0.21 0.00 4.20 -1.28 -0.56 115.11 117.91 1wkj h GLN 124 Ca 0.04 -0.03 -0.01 0.00 0.06 0.00 0.00 58.65 58.70 1wkj h GLN 124 Cb 0.07 -0.13 -0.01 0.00 0.30 0.00 0.00 27.48 27.71 1wkj h GLN 124 CO -0.01 0.37 0.07 -0.09 -0.67 0.00 0.00 178.83 178.50 1wkj h ARG 125 N 0.57 0.31 -0.49 1.46 2.43 -1.28 -2.41 114.38 114.98 1wkj h ARG 125 Ca 0.20 -0.06 -0.05 0.00 -0.81 0.00 0.00 59.98 59.26 1wkj h ARG 125 Cb 0.04 -0.05 -0.02 0.00 -0.42 0.00 0.00 29.97 29.52 1wkj h ARG 125 CO -0.10 0.39 0.12 0.93 -1.51 0.00 0.00 179.97 179.80 1wkj h GLU 126 N 0.17 0.79 -0.75 0.20 5.08 -0.76 -1.81 114.58 117.49 1wkj h GLU 126 Ca 0.07 -0.19 0.02 0.00 -1.00 0.00 0.00 59.36 58.25 1wkj h GLU 126 Cb 0.21 -0.10 -0.04 0.00 0.50 0.00 0.00 28.75 29.31 1wkj h GLU 126 CO -0.00 0.77 0.49 0.82 -1.00 0.00 0.00 179.01 180.08 1wkj h ILE 127 N 0.67 1.16 0.00 3.13 2.04 -1.09 -0.45 117.51 122.97 1wkj h ILE 127 Ca 0.15 -0.34 -0.07 0.00 1.00 0.00 0.00 64.86 65.61 1wkj h ILE 127 Cb 0.34 0.09 -0.01 0.00 -0.74 0.00 0.00 36.82 36.50 1wkj h ILE 127 CO 0.00 0.18 -0.32 0.00 0.00 0.00 0.00 178.15 178.01 1wkj h ALA 128 N 1.29 1.19 0.21 1.87 0.00 -1.22 -1.59 119.26 121.01 1wkj h ALA 128 Ca 0.29 -0.29 -0.33 0.00 0.00 0.00 0.00 54.91 54.57 1wkj h ALA 128 Cb -0.06 -0.05 0.02 0.00 0.00 0.00 0.00 17.79 17.70 1wkj h ALA 128 CO -0.08 0.40 -1.55 1.25 0.00 0.00 0.00 179.25 179.27 1wkj h LEU 129 N 0.00 0.71 0.00 0.00 5.85 -0.50 -3.39 115.31 117.98 1wkj h LEU 129 Ca -0.00 -0.85 -0.21 0.00 0.84 0.00 0.00 57.88 57.66 1wkj h LEU 129 Cb 0.70 -0.23 -0.04 0.00 0.37 0.00 0.00 40.66 41.46 1wkj h LEU 129 CO 0.04 1.68 -1.49 -0.26 -0.34 0.00 0.00 178.44 178.07 1wkj h PHE 130 N 0.12 0.00 -3.91 1.25 0.04 -1.10 -3.48 116.94 109.86 1wkj h PHE 130 Ca -0.27 0.00 -0.69 0.00 2.80 0.00 0.00 57.97 59.81 1wkj h PHE 130 Cb 2.12 0.00 -0.22 0.00 2.20 0.00 0.00 35.95 40.06 1wkj h PHE 130 CO 0.11 0.72 -0.84 -0.06 -0.60 0.00 0.00 178.31 177.64 1wkj s PHE 131 N -2.81 2.41 0.29 -0.55 0.08 -0.60 -5.10 117.98 111.69 1wkj s PHE 131 Ca -0.03 -0.34 -0.24 0.00 0.12 0.00 0.00 56.93 56.45 1wkj s PHE 131 Cb 0.08 -1.32 -0.09 0.00 -0.57 0.00 0.00 43.02 41.12 1wkj s PHE 131 CO 0.81 0.32 0.86 1.03 -0.10 0.00 0.00 175.22 178.14 1wkj s ARG 132 N -1.92 4.45 0.36 0.44 0.52 -1.26 -4.61 118.95 116.93 1wkj s ARG 132 Ca 0.15 1.15 0.13 0.00 -0.52 0.00 0.00 55.73 56.63 1wkj s ARG 132 Cb -0.10 -2.82 0.94 0.00 0.52 0.00 0.00 34.95 33.49 1wkj s ARG 132 CO 0.07 0.32 1.79 -1.35 0.02 0.00 0.00 175.30 176.14 1wkj h PRO 133 N 3.24 0.54 0.00 3.54 0.11 -1.93 0.62 132.00 138.13 1wkj h PRO 133 Ca -0.47 -0.03 0.00 0.00 0.11 0.00 0.00 66.00 65.61 1wkj h PRO 133 Cb 1.19 -0.12 0.00 0.00 0.11 0.00 0.00 31.00 32.18 1wkj h PRO 133 CO 0.65 0.36 0.00 -0.85 -0.21 0.00 0.00 178.00 177.95 1wkj n GLU 134 N -4.68 0.05 0.00 1.05 0.00 -1.26 -2.51 120.64 113.29 1wkj n GLU 134 Ca 0.24 0.20 0.14 0.00 0.00 0.00 0.00 57.16 57.74 1wkj n GLU 134 Cb 0.71 -1.50 0.51 0.00 0.00 0.00 0.00 31.44 31.16 1wkj n GLU 134 CO 0.00 0.00 0.00 0.39 0.00 0.00 0.00 177.13 177.52 1wkj n GLU 135 N -1.45 0.62 -3.28 3.44 1.02 0.21 -4.77 120.64 116.43 1wkj n GLU 135 Ca 0.05 -0.27 -0.39 0.00 -0.02 0.00 0.00 57.16 56.53 1wkj n GLU 135 Cb 0.18 -1.49 -0.07 0.00 -0.02 0.00 0.00 31.44 30.03 1wkj n GLU 135 CO 0.00 0.00 0.00 -0.51 1.18 0.00 0.00 177.13 177.80 1wkj s LEU 136 N -2.57 4.14 0.00 -4.62 1.43 -1.04 -4.57 118.68 111.45 1wkj s LEU 136 Ca 0.25 0.63 0.00 0.00 -1.03 0.00 0.00 54.13 53.97 1wkj s LEU 136 Cb 0.19 -2.66 0.00 0.00 0.03 0.00 0.00 46.19 43.76 1wkj s LEU 136 CO 0.51 -0.16 0.49 0.18 0.23 0.00 0.00 176.35 177.60