#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrj n PHE 2 N 0.00 0.00 0.00 2.03 7.35 -1.26 -4.42 117.46 121.16 2wrj n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2wrj n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 2wrj n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2wrj n ALA 3 N -3.00 -0.88 -3.92 3.13 0.00 -1.25 -4.06 120.51 110.54 2wrj n ALA 3 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 2wrj n ALA 3 Cb 0.00 -0.16 -0.13 0.00 0.00 0.00 0.00 19.45 19.15 2wrj n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2wrj s ILE 4 N -0.54 2.73 0.35 0.00 1.01 -0.55 -0.64 121.20 123.55 2wrj s ILE 4 Ca 0.00 -2.71 -0.02 0.00 0.00 0.00 0.00 60.65 57.92 2wrj s ILE 4 Cb 0.00 -2.91 -0.04 0.00 0.01 0.00 0.00 42.46 39.52 2wrj s ILE 4 CO 0.00 -0.72 0.58 0.54 0.00 0.00 0.00 174.94 175.35 2wrj s VAL 5 N 0.41 5.06 -0.12 2.92 0.11 -0.18 -2.01 120.40 126.60 2wrj s VAL 5 Ca 0.13 -0.25 0.01 0.00 -2.93 0.00 0.00 61.98 58.95 2wrj s VAL 5 Cb -0.22 -3.83 0.02 0.00 -1.53 0.00 0.00 36.38 30.81 2wrj s VAL 5 CO -0.04 -0.55 -0.15 -0.75 -3.33 0.00 0.00 175.10 170.28 2wrj s LYS 6 N -4.20 2.23 -0.24 1.54 2.20 -1.25 0.28 119.74 120.31 2wrj s LYS 6 Ca 0.42 -0.56 -0.26 0.00 -0.36 0.00 0.00 55.97 55.21 2wrj s LYS 6 Cb -0.10 -1.94 0.08 0.00 -1.51 0.00 0.00 37.83 34.36 2wrj s LYS 6 CO 0.36 -0.11 0.77 -0.08 -0.36 0.00 0.00 175.35 175.93 2wrj s THR 7 N 1.12 0.00 -0.00 3.43 -1.32 0.37 -4.77 115.64 114.48 2wrj s THR 7 Ca -0.04 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.44 2wrj s THR 7 Cb -0.14 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.85 2wrj s THR 7 CO -0.04 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 172.98 2wrj n GLY 8 N 2.29 0.41 1.89 6.08 0.00 -1.26 -3.00 105.19 111.59 2wrj n GLY 8 Ca -0.14 -0.81 0.00 0.00 0.00 0.00 0.00 46.02 45.07 2wrj n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrj n GLY 9 N -3.00 1.56 3.20 -0.02 0.00 -1.26 -5.01 105.19 100.66 2wrj n GLY 9 Ca -0.00 0.00 -0.19 0.00 0.00 0.00 0.00 46.02 45.83 2wrj n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrj s LYS 10 N -0.37 0.90 0.25 1.61 1.02 -1.16 -5.17 119.74 116.82 2wrj s LYS 10 Ca 0.00 -1.04 0.09 0.00 0.02 0.00 0.00 55.97 55.05 2wrj s LYS 10 Cb 0.00 -0.93 -0.04 0.00 -0.52 0.00 0.00 37.83 36.34 2wrj s LYS 10 CO 0.00 0.20 -0.02 1.14 -0.92 0.00 0.00 175.35 175.76 2wrj s GLN 11 N -1.93 2.27 0.16 1.68 -2.07 -1.26 -0.48 119.66 118.04 2wrj s GLN 11 Ca 0.01 -1.38 -0.03 0.00 -1.82 0.00 0.00 55.36 52.15 2wrj s GLN 11 Cb -0.09 -2.17 -0.03 0.00 -1.09 0.00 0.00 33.01 29.62 2wrj s GLN 11 CO 0.03 0.38 0.13 0.71 -1.32 0.00 0.00 175.29 175.21 2wrj s TYR 12 N -2.21 0.88 -0.50 9.60 2.02 0.14 -4.97 117.35 122.31 2wrj s TYR 12 Ca 0.30 -1.20 -0.15 0.00 -0.37 0.00 0.00 57.07 55.65 2wrj s TYR 12 Cb -0.07 -0.42 0.09 0.00 -0.40 0.00 0.00 41.96 41.16 2wrj s TYR 12 CO 0.19 -0.61 0.43 0.50 -1.57 0.00 0.00 175.55 174.50 2wrj s ARG 13 N -4.07 2.97 0.16 -0.62 3.52 -1.26 -1.01 118.95 118.64 2wrj s ARG 13 Ca 0.28 -1.49 0.03 0.00 -0.13 0.00 0.00 55.73 54.42 2wrj s ARG 13 Cb 0.06 -4.18 -0.04 0.00 -1.56 0.00 0.00 34.95 29.24 2wrj s ARG 13 CO 0.05 -1.14 0.26 0.14 -0.81 0.00 0.00 175.30 173.80 2wrj s VAL 14 N 1.62 5.15 0.35 7.11 -7.23 0.18 -5.01 120.40 122.57 2wrj s VAL 14 Ca 0.04 -0.80 0.01 0.00 -1.81 0.00 0.00 61.98 59.42 2wrj s VAL 14 Cb -0.26 -3.66 -0.00 0.00 0.56 0.00 0.00 36.38 33.01 2wrj s VAL 14 CO 0.05 -0.12 0.43 -0.62 -0.31 0.00 0.00 175.10 174.54 2wrj n GLU 15 N -0.59 0.62 0.00 4.82 1.02 -1.26 -3.75 120.64 121.51 2wrj n GLU 15 Ca -0.07 -2.98 0.00 0.00 -0.02 0.00 0.00 57.16 54.08 2wrj n GLU 15 Cb 0.54 2.73 0.00 0.00 -0.02 0.00 0.00 31.44 34.70 2wrj n GLU 15 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 2wrj n PRO 16 N -0.60 0.00 -3.84 3.49 -0.04 -1.26 -4.60 135.00 128.15 2wrj n PRO 16 Ca 0.03 0.02 -0.13 0.00 -0.04 0.00 0.00 63.50 63.38 2wrj n PRO 16 Cb 0.60 -0.09 -0.15 0.00 -0.04 0.00 0.00 33.50 33.82 2wrj n PRO 16 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 2wrj s GLY 17 N 0.00 0.03 0.00 0.55 0.00 -1.23 -3.65 107.32 103.02 2wrj s GLY 17 Ca 0.00 0.11 0.00 0.00 0.00 0.00 0.00 44.72 44.83 2wrj s GLY 17 CO 0.00 0.23 0.00 1.47 0.00 0.00 0.00 173.10 174.80 2wrj n LEU 18 N 3.44 0.00 -1.36 0.66 -0.00 -1.26 -4.93 117.00 113.55 2wrj n LEU 18 Ca -0.17 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.84 2wrj n LEU 18 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 2wrj n LEU 18 CO 0.25 0.00 -0.29 1.17 -0.00 0.00 0.00 177.39 178.52 2wrj n LYS 19 N 0.00 -2.48 0.00 1.47 3.00 -1.26 -4.63 118.16 114.26 2wrj n LYS 19 Ca 0.00 1.92 0.00 0.00 -0.00 0.00 0.00 58.31 60.23 2wrj n LYS 19 Cb 0.00 -2.61 0.00 0.00 0.00 0.00 0.00 35.03 32.42 2wrj n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2wrj n LEU 20 N -2.35 0.00 -4.93 3.14 4.32 -1.26 -4.83 117.00 111.08 2wrj n LEU 20 Ca 0.00 0.00 -0.25 0.00 -0.02 0.00 0.00 56.01 55.74 2wrj n LEU 20 Cb 0.29 0.00 0.01 0.00 -1.62 0.00 0.00 43.42 42.09 2wrj n LEU 20 CO 0.00 0.00 0.35 0.00 -1.22 0.00 0.00 177.39 176.52 2wrj s ARG 21 N 4.87 3.25 -0.41 3.23 1.04 -1.26 -2.96 118.95 126.72 2wrj s ARG 21 Ca 0.00 -0.18 0.09 0.00 -1.04 0.00 0.00 55.73 54.61 2wrj s ARG 21 Cb 0.00 -2.47 0.35 0.00 -2.04 0.00 0.00 34.95 30.79 2wrj s ARG 21 CO 0.00 -0.25 1.04 1.33 -0.04 0.00 0.00 175.30 177.38 2wrj n VAL 22 N -2.17 0.06 -1.46 4.99 0.24 -1.22 -4.94 118.33 113.83 2wrj n VAL 22 Ca 0.00 -2.48 0.17 0.00 -2.04 0.00 0.00 64.34 59.99 2wrj n VAL 22 Cb 0.57 0.86 -0.04 0.00 -1.47 0.00 0.00 33.84 33.75 2wrj n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 2wrj n GLU 23 N 0.13 -2.44 -3.41 7.34 -0.58 -1.26 -4.73 120.64 115.69 2wrj n GLU 23 Ca 0.10 1.61 -0.38 0.00 -0.42 0.00 0.00 57.16 58.07 2wrj n GLU 23 Cb 0.73 -2.98 -0.06 0.00 -0.57 0.00 0.00 31.44 28.56 2wrj n GLU 23 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 2wrj s LYS 24 N -1.97 4.18 -0.12 3.49 1.02 -1.25 -1.36 119.74 123.72 2wrj s LYS 24 Ca 0.00 0.39 -0.01 0.00 0.02 0.00 0.00 55.97 56.37 2wrj s LYS 24 Cb 0.00 -3.36 0.03 0.00 -0.52 0.00 0.00 37.83 33.98 2wrj s LYS 24 CO 0.00 0.36 -0.05 -0.51 -0.92 0.00 0.00 175.35 174.24 2wrj s LEU 25 N -0.02 1.17 -0.84 3.17 1.43 -1.26 -4.97 118.68 117.37 2wrj s LEU 25 Ca 0.24 -0.38 -0.22 0.00 -1.03 0.00 0.00 54.13 52.73 2wrj s LEU 25 Cb -0.15 -0.76 -0.18 0.00 0.03 0.00 0.00 46.19 45.12 2wrj s LEU 25 CO 0.11 -0.16 2.32 -0.67 0.23 0.00 0.00 176.35 178.17 2wrj n ASP 26 N 4.97 1.10 -3.87 2.29 2.03 -1.26 -4.82 116.55 116.99 2wrj n ASP 26 Ca -0.11 -1.39 -0.09 0.00 0.52 0.00 0.00 54.79 53.72 2wrj n ASP 26 Cb 0.49 -1.44 -0.04 0.00 -0.72 0.00 0.00 41.12 39.41 2wrj n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2wrj s ALA 27 N 12.08 -0.80 0.86 -1.67 0.00 -1.26 -5.16 121.76 125.80 2wrj s ALA 27 Ca 0.98 -0.47 -0.12 0.00 0.00 0.00 0.00 51.96 52.35 2wrj s ALA 27 Cb -0.26 0.93 0.11 0.00 0.00 0.00 0.00 23.12 23.91 2wrj s ALA 27 CO 0.18 -0.91 1.17 -1.21 0.00 0.00 0.00 175.76 175.00 2wrj s GLU 28 N -3.94 1.35 0.23 0.00 2.02 -1.26 -4.94 118.70 112.15 2wrj s GLU 28 Ca 0.14 1.65 -0.03 0.00 0.02 0.00 0.00 54.97 56.75 2wrj s GLU 28 Cb -0.03 -1.75 0.22 0.00 0.10 0.00 0.00 34.13 32.67 2wrj s GLU 28 CO 0.05 -2.41 1.64 -1.00 0.02 0.00 0.00 175.26 173.56 2wrj h PRO 29 N -1.37 0.70 -0.04 0.39 0.13 -1.95 -3.27 132.00 126.58 2wrj h PRO 29 Ca -0.45 -0.29 0.00 0.00 -0.87 0.00 0.00 66.00 64.40 2wrj h PRO 29 Cb 1.28 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.38 2wrj h PRO 29 CO 0.44 0.88 0.00 0.41 -0.23 0.00 0.00 178.00 179.50 2wrj n GLY 30 N -0.22 3.80 0.00 1.56 0.00 -1.25 0.36 105.19 109.44 2wrj n GLY 30 Ca -0.00 -0.54 0.00 0.00 0.00 0.00 0.00 46.02 45.47 2wrj n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrj n ALA 31 N -0.80 0.00 -3.55 4.61 0.00 -1.23 -4.77 120.51 114.76 2wrj n ALA 31 Ca 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.44 2wrj n ALA 31 Cb 0.46 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.88 2wrj n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2wrj s THR 32 N 0.00 0.00 0.19 0.00 2.01 -1.26 -2.49 115.64 114.09 2wrj s THR 32 Ca 0.00 0.00 -0.00 0.00 0.31 0.00 0.00 61.69 62.00 2wrj s THR 32 Cb 0.00 -1.00 -0.04 0.00 0.01 0.00 0.00 72.50 71.47 2wrj s THR 32 CO 0.00 0.00 0.08 0.68 -0.69 0.00 0.00 174.62 174.69 2wrj s VAL 33 N -2.19 0.26 -0.07 3.82 -7.23 -0.91 -4.87 120.40 109.22 2wrj s VAL 33 Ca 0.03 -1.97 0.05 0.00 -1.81 0.00 0.00 61.98 58.28 2wrj s VAL 33 Cb -0.01 -2.36 -0.01 0.00 0.56 0.00 0.00 36.38 34.56 2wrj s VAL 33 CO -0.04 -0.19 -0.23 -0.70 -0.31 0.00 0.00 175.10 173.62 2wrj s GLU 34 N -4.06 2.65 -0.96 4.82 2.12 -1.26 -2.93 118.70 119.08 2wrj s GLU 34 Ca 0.33 -0.87 -0.01 0.00 0.36 0.00 0.00 54.97 54.77 2wrj s GLU 34 Cb 0.07 -2.22 0.29 0.00 0.26 0.00 0.00 34.13 32.53 2wrj s GLU 34 CO 0.09 0.37 1.27 1.28 -0.54 0.00 0.00 175.26 177.73 2wrj n LEU 35 N 2.99 5.69 0.29 2.70 7.99 -0.89 -4.86 117.00 130.90 2wrj n LEU 35 Ca -0.18 -5.27 0.01 0.00 -0.01 0.00 0.00 56.01 50.56 2wrj n LEU 35 Cb 0.52 -1.11 0.05 0.00 -0.11 0.00 0.00 43.42 42.77 2wrj n LEU 35 CO 0.26 1.78 0.95 1.55 -1.51 0.00 0.00 177.39 180.42 2wrj h PRO 36 N 5.13 0.00 -6.29 3.23 0.13 -1.87 -3.34 132.00 129.00 2wrj h PRO 36 Ca 0.20 0.00 -0.55 0.00 -0.87 0.00 0.00 66.00 64.78 2wrj h PRO 36 Cb 0.63 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.72 2wrj h PRO 36 CO 1.19 0.00 1.22 0.14 -0.23 0.00 0.00 178.00 180.32 2wrj s VAL 37 N -3.75 3.59 -0.12 1.56 -7.23 -1.26 -4.73 120.40 108.46 2wrj s VAL 37 Ca -0.00 0.55 -0.09 0.00 -1.81 0.00 0.00 61.98 60.62 2wrj s VAL 37 Cb 0.01 -3.95 0.04 0.00 0.56 0.00 0.00 36.38 33.03 2wrj s VAL 37 CO 0.02 -0.71 0.31 -0.22 -0.31 0.00 0.00 175.10 174.19 2wrj s LEU 38 N 6.91 0.62 -0.11 1.32 0.20 -1.25 -3.79 118.68 122.59 2wrj s LEU 38 Ca 0.69 0.63 -0.04 0.00 0.69 0.00 0.00 54.13 56.11 2wrj s LEU 38 Cb -0.17 1.03 0.05 0.00 -0.43 0.00 0.00 46.19 46.67 2wrj s LEU 38 CO 0.29 -0.13 0.15 -0.76 -0.29 0.00 0.00 176.35 175.62 2wrj s LEU 39 N 0.55 -0.02 0.00 -0.68 2.01 -0.85 -2.45 118.68 117.24 2wrj s LEU 39 Ca -0.03 0.14 0.00 0.00 0.01 0.00 0.00 54.13 54.25 2wrj s LEU 39 Cb -0.05 0.21 0.00 0.00 0.01 0.00 0.00 46.19 46.36 2wrj s LEU 39 CO -0.03 -0.27 0.00 0.18 1.01 0.00 0.00 176.35 177.24 2wrj n LEU 40 N 5.32 0.00 0.00 1.79 7.99 -1.23 -1.48 117.00 129.39 2wrj n LEU 40 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.95 2wrj n LEU 40 Cb 0.50 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.81 2wrj n LEU 40 CO 0.06 0.00 0.00 0.61 -1.51 0.00 0.00 177.39 176.55 2wrj n GLY 41 N -1.70 3.06 1.33 -0.72 0.00 -1.26 -3.85 105.19 102.05 2wrj n GLY 41 Ca 0.00 -1.10 0.06 0.00 0.00 0.00 0.00 46.02 44.98 2wrj n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrj n GLY 42 N 0.00 2.22 1.36 -0.02 0.00 -1.26 -3.98 105.19 103.51 2wrj n GLY 42 Ca 0.00 -0.62 0.04 0.00 0.00 0.00 0.00 46.02 45.44 2wrj n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2wrj n GLU 43 N 0.61 0.12 -2.52 1.61 -0.58 -1.26 -4.93 120.64 113.69 2wrj n GLU 43 Ca 0.19 -2.03 -0.06 0.00 -0.42 0.00 0.00 57.16 54.84 2wrj n GLU 43 Cb 0.78 -0.16 0.01 0.00 -0.57 0.00 0.00 31.44 31.50 2wrj n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 2wrj n LYS 44 N 0.34 -1.85 0.05 3.49 5.02 -1.26 -4.98 118.16 118.98 2wrj n LYS 44 Ca 0.07 1.76 -0.20 0.00 -2.02 0.00 0.00 58.31 57.91 2wrj n LYS 44 Cb 1.08 -4.65 -0.14 0.00 -0.02 0.00 0.00 35.03 31.30 2wrj n LYS 44 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 2wrj h THR 45 N 1.55 0.92 -2.44 -0.18 2.02 -1.88 -3.47 112.91 109.43 2wrj h THR 45 Ca 0.00 -2.57 0.15 0.00 0.77 0.00 0.00 66.41 64.77 2wrj h THR 45 Cb 0.72 2.69 -0.04 0.00 -1.74 0.00 0.00 68.15 69.78 2wrj h THR 45 CO 0.15 0.83 -0.20 0.55 0.37 0.00 0.00 175.52 177.22 2wrj n VAL 46 N -3.49 0.00 -2.76 3.16 3.14 -1.26 -4.81 118.33 112.31 2wrj n VAL 46 Ca -0.23 0.00 -0.06 0.00 -2.96 0.00 0.00 64.34 61.09 2wrj n VAL 46 Cb 1.06 -0.19 0.03 0.00 -1.06 0.00 0.00 33.84 33.68 2wrj n VAL 46 CO 0.00 0.00 0.00 1.33 -6.46 0.00 0.00 176.83 171.70 2wrj n VAL 47 N -2.84 0.00 -0.16 1.55 0.24 -1.26 -3.47 118.33 112.39 2wrj n VAL 47 Ca 0.00 -1.21 0.02 0.00 -2.04 0.00 0.00 64.34 61.12 2wrj n VAL 47 Cb 0.26 1.21 0.05 0.00 -1.47 0.00 0.00 33.84 33.89 2wrj n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2wrj n GLY 48 N 2.39 -0.79 2.28 7.63 0.00 -1.26 -4.20 105.19 111.23 2wrj n GLY 48 Ca 0.14 0.49 -0.17 0.00 0.00 0.00 0.00 46.02 46.48 2wrj n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2wrj n THR 49 N -4.72 0.00 0.00 2.61 -2.24 -1.26 -5.05 114.28 103.62 2wrj n THR 49 Ca 0.07 -1.34 0.00 0.00 -2.27 0.00 0.00 64.05 60.51 2wrj n THR 49 Cb 0.22 -0.12 0.00 0.00 -2.10 0.00 0.00 70.33 68.33 2wrj n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 2wrj n PRO 50 N -1.18 0.00 0.00 -0.78 -0.02 -1.26 -4.71 135.00 127.06 2wrj n PRO 50 Ca -0.04 0.53 0.00 0.00 -2.02 0.00 0.00 63.50 61.98 2wrj n PRO 50 Cb 0.38 -1.00 0.00 0.00 -0.02 0.00 0.00 33.50 32.85 2wrj n PRO 50 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 2wrj n VAL 51 N -1.21 0.00 -2.90 -1.45 0.31 -1.26 -4.71 118.33 107.11 2wrj n VAL 51 Ca 0.00 0.00 -0.22 0.00 -0.01 0.00 0.00 64.34 64.11 2wrj n VAL 51 Cb 0.00 -1.87 -0.02 0.00 -0.91 0.00 0.00 33.84 31.04 2wrj n VAL 51 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 2wrj n VAL 52 N -1.89 1.78 0.00 2.52 3.14 -1.02 -4.43 118.33 118.43 2wrj n VAL 52 Ca 0.00 -4.89 0.00 0.00 -2.96 0.00 0.00 64.34 56.49 2wrj n VAL 52 Cb 0.00 -0.81 0.00 0.00 -1.06 0.00 0.00 33.84 31.97 2wrj n VAL 52 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 2wrj n GLU 53 N -0.11 0.00 -1.55 1.45 1.02 -1.26 -3.87 120.64 116.32 2wrj n GLU 53 Ca 0.28 0.00 -0.26 0.00 -0.02 0.00 0.00 57.16 57.16 2wrj n GLU 53 Cb 0.56 0.00 -0.06 0.00 -0.02 0.00 0.00 31.44 31.93 2wrj n GLU 53 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2wrj n GLY 54 N 0.00 -0.00 0.00 0.62 0.00 -1.26 -4.72 105.19 99.83 2wrj n GLY 54 Ca 0.00 0.52 0.00 0.00 0.00 0.00 0.00 46.02 46.54 2wrj n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrj n ALA 55 N 16.59 0.00 -2.71 4.61 0.00 -1.25 -4.82 120.51 132.93 2wrj n ALA 55 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.77 2wrj n ALA 55 Cb 0.47 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.84 2wrj n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2wrj s SER 56 N 0.00 0.03 -0.00 0.00 1.04 -0.86 -4.58 113.70 109.32 2wrj s SER 56 Ca 0.00 -1.13 0.01 0.00 0.48 0.00 0.00 55.95 55.31 2wrj s SER 56 Cb 0.00 0.48 -0.04 0.00 0.10 0.00 0.00 66.02 66.57 2wrj s SER 56 CO 0.00 -0.99 0.01 0.54 0.98 0.00 0.00 173.24 173.78 2wrj s VAL 57 N -4.08 4.20 -0.29 5.02 0.11 -1.26 -2.49 120.40 121.62 2wrj s VAL 57 Ca 0.29 -0.58 0.01 0.00 -2.93 0.00 0.00 61.98 58.78 2wrj s VAL 57 Cb 0.03 -2.88 0.07 0.00 -1.53 0.00 0.00 36.38 32.07 2wrj s VAL 57 CO 0.10 0.38 -0.03 -0.69 -3.33 0.00 0.00 175.10 171.52 2wrj s VAL 58 N -1.09 2.49 0.08 2.04 1.01 0.11 -2.10 120.40 122.94 2wrj s VAL 58 Ca 0.20 -1.72 0.09 0.00 0.00 0.00 0.00 61.98 60.55 2wrj s VAL 58 Cb -0.12 -2.54 -0.04 0.00 0.00 0.00 0.00 36.38 33.69 2wrj s VAL 58 CO 0.10 -0.19 -0.22 0.00 0.00 0.00 0.00 175.10 174.79 2wrj s ALA 59 N 1.11 2.49 -0.05 5.51 0.00 -1.15 -0.24 121.76 129.43 2wrj s ALA 59 Ca -0.03 -1.32 -0.12 0.00 0.00 0.00 0.00 51.96 50.48 2wrj s ALA 59 Cb -0.20 -0.57 -0.05 0.00 0.00 0.00 0.00 23.12 22.30 2wrj s ALA 59 CO -0.04 0.56 0.32 -2.00 0.00 0.00 0.00 175.76 174.59 2wrj s GLU 60 N -1.73 3.79 -0.42 0.00 2.12 0.66 -2.13 118.70 120.98 2wrj s GLU 60 Ca 0.15 0.22 -0.26 0.00 0.36 0.00 0.00 54.97 55.44 2wrj s GLU 60 Cb -0.10 -3.23 0.02 0.00 0.26 0.00 0.00 34.13 31.08 2wrj s GLU 60 CO 0.06 0.69 0.93 0.54 -0.54 0.00 0.00 175.26 176.94 2wrj s VAL 61 N -0.95 4.52 -0.72 3.70 0.11 -1.04 -1.59 120.40 124.42 2wrj s VAL 61 Ca 0.20 0.96 0.04 0.00 -2.93 0.00 0.00 61.98 60.25 2wrj s VAL 61 Cb -0.15 -4.39 0.23 0.00 -1.53 0.00 0.00 36.38 30.54 2wrj s VAL 61 CO 0.10 -0.70 0.89 0.18 -3.33 0.00 0.00 175.10 172.24 2wrj n LEU 62 N 7.01 2.51 0.00 2.54 7.99 -0.73 -3.86 117.00 132.47 2wrj n LEU 62 Ca 0.07 -1.27 0.00 0.00 -0.01 0.00 0.00 56.01 54.79 2wrj n LEU 62 Cb 0.48 -0.56 0.00 0.00 -0.11 0.00 0.00 43.42 43.24 2wrj n LEU 62 CO 0.62 0.39 0.00 0.61 -1.51 0.00 0.00 177.39 177.49 2wrj n GLY 63 N 0.16 -3.69 3.85 -0.72 0.00 0.16 -4.83 105.19 100.12 2wrj n GLY 63 Ca 0.09 -2.14 -0.21 0.00 0.00 0.00 0.00 46.02 43.75 2wrj n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2wrj s HIS 64 N -0.95 2.88 0.23 1.61 3.76 -1.26 -1.37 115.29 120.18 2wrj s HIS 64 Ca 0.00 -0.32 -0.16 0.00 -0.15 0.00 0.00 55.06 54.43 2wrj s HIS 64 Cb 0.00 -1.83 0.01 0.00 1.11 0.00 0.00 32.58 31.87 2wrj s HIS 64 CO 0.00 0.15 0.52 0.20 -0.85 0.00 0.00 174.74 174.77 2wrj s GLY 65 N -4.01 0.20 -0.33 -2.22 0.00 -0.44 -4.87 107.32 95.65 2wrj s GLY 65 Ca 0.42 -0.55 0.01 0.00 0.00 0.00 0.00 44.72 44.60 2wrj s GLY 65 CO 0.27 -0.42 0.09 -1.60 0.00 0.00 0.00 173.10 171.44 2wrj s ARG 66 N -3.95 0.95 0.61 2.90 3.52 -1.26 -0.95 118.95 120.77 2wrj s ARG 66 Ca 0.15 -1.35 -0.11 0.00 -0.13 0.00 0.00 55.73 54.30 2wrj s ARG 66 Cb -0.01 -2.34 -0.09 0.00 -1.56 0.00 0.00 34.95 30.95 2wrj s ARG 66 CO 0.04 -0.99 -0.53 0.41 -0.81 0.00 0.00 175.30 173.43 2wrj n GLY 67 N 4.60 -2.76 3.31 8.12 0.00 -0.49 -4.90 105.19 113.07 2wrj n GLY 67 Ca 0.00 -0.45 -0.30 0.00 0.00 0.00 0.00 46.02 45.27 2wrj n GLY 67 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wrj n LYS 68 N 1.52 -2.18 -3.84 1.61 3.00 -1.26 -4.56 118.16 112.45 2wrj n LYS 68 Ca -0.01 -0.62 -0.35 0.00 -0.00 0.00 0.00 58.31 57.33 2wrj n LYS 68 Cb 0.35 -1.84 -0.09 0.00 0.00 0.00 0.00 35.03 33.46 2wrj n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 2wrj s LYS 69 N -3.82 4.07 -0.18 1.64 2.20 -1.26 -4.41 119.74 117.98 2wrj s LYS 69 Ca 0.60 -0.26 -0.05 0.00 -0.36 0.00 0.00 55.97 55.89 2wrj s LYS 69 Cb -0.16 -3.33 -0.03 0.00 -1.51 0.00 0.00 37.83 32.80 2wrj s LYS 69 CO 0.64 0.32 0.01 0.42 -0.36 0.00 0.00 175.35 176.37 2wrj s ILE 70 N 0.28 4.17 -0.47 5.43 1.01 0.21 -4.94 121.20 126.90 2wrj s ILE 70 Ca 0.07 -0.25 -0.18 0.00 0.00 0.00 0.00 60.65 60.29 2wrj s ILE 70 Cb -0.12 -2.87 0.05 0.00 0.01 0.00 0.00 42.46 39.53 2wrj s ILE 70 CO -0.01 0.45 0.53 -0.76 0.00 0.00 0.00 174.94 175.15 2wrj s LEU 71 N 0.65 5.00 -0.33 2.97 1.43 -1.26 -1.53 118.68 125.60 2wrj s LEU 71 Ca 0.00 -0.85 -0.15 0.00 -1.03 0.00 0.00 54.13 52.10 2wrj s LEU 71 Cb -0.14 -2.41 -0.02 0.00 0.03 0.00 0.00 46.19 43.66 2wrj s LEU 71 CO 0.02 -0.74 0.37 0.68 0.23 0.00 0.00 176.35 176.91 2wrj s VAL 72 N 2.32 5.16 -0.11 -1.59 -7.23 -0.22 -4.95 120.40 113.79 2wrj s VAL 72 Ca 0.13 0.15 -0.01 0.00 -1.81 0.00 0.00 61.98 60.44 2wrj s VAL 72 Cb -0.19 -3.80 0.03 0.00 0.56 0.00 0.00 36.38 32.98 2wrj s VAL 72 CO 0.12 -0.05 -0.02 -0.94 -0.31 0.00 0.00 175.10 173.90 2wrj s SER 73 N 1.72 2.04 0.37 4.85 1.04 -1.26 -0.18 113.70 122.28 2wrj s SER 73 Ca 0.12 -0.29 0.02 0.00 0.48 0.00 0.00 55.95 56.29 2wrj s SER 73 Cb -0.16 -0.62 -0.02 0.00 0.10 0.00 0.00 66.02 65.32 2wrj s SER 73 CO 0.11 -0.19 0.56 -0.54 0.98 0.00 0.00 173.24 174.17 2wrj s LYS 74 N 1.85 3.23 -0.30 4.02 1.02 -0.94 -4.96 119.74 123.66 2wrj s LYS 74 Ca 0.04 -0.60 -0.08 0.00 0.02 0.00 0.00 55.97 55.35 2wrj s LYS 74 Cb -0.13 -2.69 0.17 0.00 -0.52 0.00 0.00 37.83 34.66 2wrj s LYS 74 CO -0.07 -0.00 0.75 0.12 -0.92 0.00 0.00 175.35 175.24 2wrj s PHE 75 N -2.34 -1.20 -0.28 3.18 5.99 -1.26 -2.58 117.98 119.49 2wrj s PHE 75 Ca 0.44 1.62 -0.12 0.00 0.00 0.00 0.00 56.93 58.87 2wrj s PHE 75 Cb -0.10 0.55 -0.05 0.00 0.00 0.00 0.00 43.02 43.43 2wrj s PHE 75 CO 0.35 -0.63 0.22 0.15 -0.00 0.00 0.00 175.22 175.30 2wrj s LYS 76 N 2.81 3.92 0.96 10.12 1.02 -0.94 -5.05 119.74 132.59 2wrj s LYS 76 Ca 0.06 -0.30 -0.11 0.00 0.02 0.00 0.00 55.97 55.64 2wrj s LYS 76 Cb -0.12 -3.67 0.17 0.00 -0.52 0.00 0.00 37.83 33.69 2wrj s LYS 76 CO -0.18 -0.21 1.10 0.00 -0.92 0.00 0.00 175.35 175.14 2wrj s ALA 77 N 1.80 1.08 -0.09 5.17 0.00 -1.26 -3.51 121.76 124.94 2wrj s ALA 77 Ca 0.08 0.28 0.00 0.00 0.00 0.00 0.00 51.96 52.32 2wrj s ALA 77 Cb -0.16 -3.34 0.00 0.00 0.00 0.00 0.00 23.12 19.62 2wrj s ALA 77 CO 0.11 -2.87 0.00 1.63 0.00 0.00 0.00 175.76 174.63 2wrj n LYS 78 N -4.28 -1.89 0.00 0.00 5.02 -1.26 -4.62 118.16 111.13 2wrj n LYS 78 Ca 0.09 0.20 0.00 0.00 -2.02 0.00 0.00 58.31 56.57 2wrj n LYS 78 Cb 0.53 -3.49 0.00 0.00 -0.02 0.00 0.00 35.03 32.05 2wrj n LYS 78 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2wrj n VAL 79 N -0.77 0.08 -3.32 -0.18 0.31 -1.23 -5.02 118.33 108.21 2wrj n VAL 79 Ca -0.01 -0.49 -0.17 0.00 -0.01 0.00 0.00 64.34 63.67 2wrj n VAL 79 Cb 0.18 1.06 0.08 0.00 -0.91 0.00 0.00 33.84 34.24 2wrj n VAL 79 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrj n GLN 80 N -0.04 -6.17 -3.94 5.55 1.13 -1.26 -4.98 117.38 107.67 2wrj n GLN 80 Ca 0.00 0.74 -0.31 0.00 -1.94 0.00 0.00 57.00 55.49 2wrj n GLN 80 Cb 0.05 -5.45 -0.15 0.00 0.11 0.00 0.00 30.24 24.80 2wrj n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 2wrj s TYR 81 N -3.30 2.98 0.03 1.08 6.14 -1.24 -5.06 117.35 117.97 2wrj s TYR 81 Ca 0.16 -2.42 0.07 0.00 0.64 0.00 0.00 57.07 55.51 2wrj s TYR 81 Cb -0.07 -2.32 -0.02 0.00 0.42 0.00 0.00 41.96 39.97 2wrj s TYR 81 CO 0.64 -0.90 -0.19 1.03 0.64 0.00 0.00 175.55 176.77 2wrj s ARG 82 N 1.18 1.38 -0.07 4.97 3.00 -1.26 -2.22 118.95 125.93 2wrj s ARG 82 Ca 0.06 -0.84 -0.06 0.00 0.00 0.00 0.00 55.73 54.89 2wrj s ARG 82 Cb -0.19 -1.43 0.02 0.00 0.00 0.00 0.00 34.95 33.35 2wrj s ARG 82 CO -0.12 0.37 0.18 1.03 0.00 0.00 0.00 175.30 176.77 2wrj s ARG 83 N -0.96 0.22 -0.10 3.54 1.81 -1.07 -5.02 118.95 117.36 2wrj s ARG 83 Ca 0.07 0.24 -0.02 0.00 -1.72 0.00 0.00 55.73 54.29 2wrj s ARG 83 Cb -0.08 0.11 0.04 0.00 -0.45 0.00 0.00 34.95 34.56 2wrj s ARG 83 CO 0.01 -0.03 0.04 0.21 -0.68 0.00 0.00 175.30 174.85 2wrj s LYS 84 N 0.06 0.36 -0.01 3.54 2.20 -1.26 -2.22 119.74 122.40 2wrj s LYS 84 Ca -0.00 0.05 0.07 0.00 -0.36 0.00 0.00 55.97 55.72 2wrj s LYS 84 Cb -0.01 -1.21 -0.02 0.00 -1.51 0.00 0.00 37.83 35.08 2wrj s LYS 84 CO 0.00 -0.43 -0.22 0.15 -0.36 0.00 0.00 175.35 174.50 2wrj s LYS 85 N 2.03 1.71 -0.21 4.03 1.02 0.74 -5.00 119.74 124.06 2wrj s LYS 85 Ca 0.03 -0.79 -0.09 0.00 0.02 0.00 0.00 55.97 55.14 2wrj s LYS 85 Cb -0.14 -1.67 -0.05 0.00 -0.52 0.00 0.00 37.83 35.45 2wrj s LYS 85 CO -0.06 0.46 0.12 0.20 -0.92 0.00 0.00 175.35 175.15 2wrj s GLY 86 N -0.58 1.99 -0.04 -3.33 0.00 -1.26 -1.06 107.32 103.03 2wrj s GLY 86 Ca 0.08 -0.78 0.02 0.00 0.00 0.00 0.00 44.72 44.04 2wrj s GLY 86 CO -0.01 0.21 -0.07 -1.58 0.00 0.00 0.00 173.10 171.66 2wrj s HIS 87 N 0.61 0.90 -0.31 1.90 2.46 -0.59 -4.99 115.29 115.28 2wrj s HIS 87 Ca 0.07 -0.26 -0.01 0.00 0.47 0.00 0.00 55.06 55.33 2wrj s HIS 87 Cb -0.12 -0.71 0.10 0.00 -0.13 0.00 0.00 32.58 31.72 2wrj s HIS 87 CO 0.01 -0.17 0.10 1.03 -2.47 0.00 0.00 174.74 173.24 2wrj s ARG 88 N 0.62 0.63 -0.06 2.88 0.52 -1.26 -0.62 118.95 121.65 2wrj s ARG 88 Ca -0.09 -0.99 -0.30 0.00 -0.52 0.00 0.00 55.73 53.84 2wrj s ARG 88 Cb -0.13 -1.85 -0.06 0.00 0.52 0.00 0.00 34.95 33.43 2wrj s ARG 88 CO 0.01 -0.99 1.76 -0.65 0.02 0.00 0.00 175.30 175.44 2wrj s GLN 89 N 1.69 4.07 0.57 3.54 -1.52 -1.26 -4.61 119.66 122.15 2wrj s GLN 89 Ca 0.10 2.23 -0.15 0.00 -1.95 0.00 0.00 55.36 55.58 2wrj s GLN 89 Cb -0.17 -4.06 -0.05 0.00 -0.22 0.00 0.00 33.01 28.51 2wrj s GLN 89 CO -0.27 -0.99 1.03 -2.14 -0.25 0.00 0.00 175.29 172.67 2wrj s PRO 90 N 4.34 3.55 0.28 2.91 0.02 -1.26 -1.40 135.00 143.44 2wrj s PRO 90 Ca 0.78 1.06 -0.02 0.00 0.02 0.00 0.00 61.00 62.84 2wrj s PRO 90 Cb -0.35 -2.07 0.01 0.00 0.02 0.00 0.00 34.50 32.11 2wrj s PRO 90 CO 0.33 -0.61 0.41 2.48 -0.33 0.00 0.00 177.00 179.27 2wrj n TYR 91 N -1.99 -1.31 -3.58 6.54 -0.00 -0.13 -3.93 117.16 112.77 2wrj n TYR 91 Ca 0.08 -1.83 -0.15 0.00 -0.00 0.00 0.00 57.90 55.99 2wrj n TYR 91 Cb 0.53 0.46 -0.13 0.00 -0.00 0.00 0.00 39.34 40.20 2wrj n TYR 91 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 2wrj s THR 92 N -2.70 -0.37 0.53 -3.48 -4.23 -0.47 -1.33 115.64 103.59 2wrj s THR 92 Ca 0.22 0.12 -0.20 0.00 -1.18 0.00 0.00 61.69 60.66 2wrj s THR 92 Cb -0.01 -0.53 -0.06 0.00 1.34 0.00 0.00 72.50 73.23 2wrj s THR 92 CO 0.16 -0.01 1.12 -1.61 -0.54 0.00 0.00 174.62 173.73 2wrj s GLU 93 N 2.37 3.44 0.26 3.99 2.02 -0.47 -3.43 118.70 126.88 2wrj s GLU 93 Ca 0.04 1.58 0.04 0.00 0.02 0.00 0.00 54.97 56.65 2wrj s GLU 93 Cb -0.14 -2.04 -0.06 0.00 0.10 0.00 0.00 34.13 32.00 2wrj s GLU 93 CO -0.10 -0.77 0.02 -0.51 0.02 0.00 0.00 175.26 173.92 2wrj s LEU 94 N -3.71 2.15 -0.05 1.80 1.43 -1.15 -1.77 118.68 117.37 2wrj s LEU 94 Ca 0.72 -1.27 -0.02 0.00 -1.03 0.00 0.00 54.13 52.52 2wrj s LEU 94 Cb -0.23 -0.29 0.03 0.00 0.03 0.00 0.00 46.19 45.73 2wrj s LEU 94 CO 0.26 -0.55 0.08 -0.22 0.23 0.00 0.00 176.35 176.16 2wrj s LEU 95 N -3.36 0.17 -0.10 1.79 0.20 -0.62 -4.39 118.68 112.38 2wrj s LEU 95 Ca 0.31 0.14 -0.29 0.00 0.69 0.00 0.00 54.13 54.98 2wrj s LEU 95 Cb 0.06 -0.03 -0.05 0.00 -0.43 0.00 0.00 46.19 45.75 2wrj s LEU 95 CO 0.11 -0.24 1.66 -0.63 -0.29 0.00 0.00 176.35 176.96 2wrj s ILE 96 N 2.09 3.60 -0.16 6.68 -1.09 -1.26 -0.25 121.20 130.82 2wrj s ILE 96 Ca 0.03 0.71 -0.15 0.00 -2.23 0.00 0.00 60.65 59.02 2wrj s ILE 96 Cb -0.12 -3.50 -0.23 0.00 -1.58 0.00 0.00 42.46 37.03 2wrj s ILE 96 CO -0.04 -0.11 0.33 0.11 -1.23 0.00 0.00 174.94 174.00 2wrj h LYS 97 N 9.94 0.14 -1.41 2.79 1.79 -0.68 -3.25 116.57 125.88 2wrj h LYS 97 Ca -0.38 -0.25 0.13 0.00 -2.18 0.00 0.00 60.65 57.98 2wrj h LYS 97 Cb 1.17 0.09 -0.24 0.00 -1.58 0.00 0.00 32.23 31.67 2wrj h LYS 97 CO 0.96 1.12 0.68 -2.00 -1.08 0.00 0.00 179.45 179.13 2wrj s GLU 98 N -2.46 0.43 -0.26 3.15 2.12 -0.62 -4.83 118.70 116.22 2wrj s GLU 98 Ca -0.25 0.09 -0.02 0.00 0.36 0.00 0.00 54.97 55.16 2wrj s GLU 98 Cb 0.06 0.20 0.03 0.00 0.26 0.00 0.00 34.13 34.68 2wrj s GLU 98 CO 0.69 -0.14 -0.04 0.96 -0.54 0.00 0.00 175.26 176.20 2wrj s ILE 99 N -1.13 2.99 -0.02 -3.70 -0.00 -1.26 -0.71 121.20 117.36 2wrj s ILE 99 Ca 0.02 -1.09 0.06 0.00 -0.00 0.00 0.00 60.65 59.64 2wrj s ILE 99 Cb -0.01 -2.57 -0.01 0.00 -0.00 0.00 0.00 42.46 39.87 2wrj s ILE 99 CO -0.02 0.12 -0.19 0.00 -0.00 0.00 0.00 174.94 174.85 2wrj s ARG 100 N 1.32 1.66 0.00 0.37 1.70 -1.04 -5.03 118.95 117.93 2wrj s ARG 100 Ca -0.01 -0.68 0.00 0.00 -0.47 0.00 0.00 55.73 54.57 2wrj s ARG 100 Cb -0.17 -1.56 0.00 0.00 -0.57 0.00 0.00 34.95 32.65 2wrj s ARG 100 CO -0.03 0.38 0.00 0.41 -1.08 0.00 0.00 175.30 174.98