#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 2wrl n PHE 2 N 0.00 0.00 0.00 2.03 7.35 -1.26 -4.43 117.46 121.15 2wrl n PHE 2 Ca 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 57.45 56.69 2wrl n PHE 2 Cb 0.00 0.00 0.00 0.00 0.35 0.00 0.00 39.48 39.83 2wrl n PHE 2 CO 0.00 0.00 0.00 0.00 -0.76 0.00 0.00 176.76 176.00 2wrl n ALA 3 N -3.00 -0.72 -3.95 3.13 0.00 -1.25 -4.08 120.51 110.65 2wrl n ALA 3 Ca 0.00 0.00 -0.32 0.00 0.00 0.00 0.00 53.44 53.12 2wrl n ALA 3 Cb 0.00 -0.14 -0.14 0.00 0.00 0.00 0.00 19.45 19.17 2wrl n ALA 3 CO 0.00 0.00 0.00 0.42 0.00 0.00 0.00 177.50 177.92 2wrl s ILE 4 N -0.60 2.58 0.35 0.00 1.01 -0.54 -0.72 121.20 123.29 2wrl s ILE 4 Ca 0.00 -2.66 -0.01 0.00 0.00 0.00 0.00 60.65 57.98 2wrl s ILE 4 Cb 0.00 -2.84 -0.04 0.00 0.01 0.00 0.00 42.46 39.60 2wrl s ILE 4 CO 0.00 -0.69 0.57 0.54 0.00 0.00 0.00 174.94 175.36 2wrl s VAL 5 N 0.49 5.08 -0.11 2.92 0.11 -0.10 -1.92 120.40 126.87 2wrl s VAL 5 Ca 0.13 -0.33 0.01 0.00 -2.93 0.00 0.00 61.98 58.86 2wrl s VAL 5 Cb -0.22 -3.84 0.02 0.00 -1.53 0.00 0.00 36.38 30.81 2wrl s VAL 5 CO -0.05 -0.55 -0.15 -0.75 -3.33 0.00 0.00 175.10 170.28 2wrl s LYS 6 N -4.23 2.17 -0.23 1.54 2.20 -1.25 0.25 119.74 120.19 2wrl s LYS 6 Ca 0.41 -0.54 -0.26 0.00 -0.36 0.00 0.00 55.97 55.22 2wrl s LYS 6 Cb -0.10 -1.88 0.08 0.00 -1.51 0.00 0.00 37.83 34.42 2wrl s LYS 6 CO 0.36 -0.09 0.76 -0.08 -0.36 0.00 0.00 175.35 175.94 2wrl s THR 7 N 1.08 0.00 -0.03 3.43 -1.32 0.51 -4.77 115.64 114.55 2wrl s THR 7 Ca -0.05 0.00 0.00 0.00 -1.21 0.00 0.00 61.69 60.43 2wrl s THR 7 Cb -0.15 -1.00 0.00 0.00 -1.51 0.00 0.00 72.50 69.84 2wrl s THR 7 CO -0.03 0.00 0.00 0.61 -2.21 0.00 0.00 174.62 172.99 2wrl n GLY 8 N 2.29 0.43 1.82 6.08 0.00 -1.26 -2.96 105.19 111.60 2wrl n GLY 8 Ca -0.14 -0.85 0.00 0.00 0.00 0.00 0.00 46.02 45.02 2wrl n GLY 8 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrl n GLY 9 N -2.95 1.54 3.20 -0.02 0.00 -1.26 -5.01 105.19 100.69 2wrl n GLY 9 Ca -0.00 0.00 -0.18 0.00 0.00 0.00 0.00 46.02 45.83 2wrl n GLY 9 CO 0.00 0.00 0.00 0.54 0.00 0.00 0.00 173.32 173.86 2wrl s LYS 10 N -0.39 0.89 0.26 1.61 1.02 -1.15 -5.17 119.74 116.82 2wrl s LYS 10 Ca 0.00 -1.05 0.10 0.00 0.02 0.00 0.00 55.97 55.04 2wrl s LYS 10 Cb 0.00 -0.87 -0.04 0.00 -0.52 0.00 0.00 37.83 36.39 2wrl s LYS 10 CO 0.00 0.19 -0.02 1.14 -0.92 0.00 0.00 175.35 175.73 2wrl s GLN 11 N -2.03 2.24 0.16 1.68 -2.07 -1.26 -0.36 119.66 118.01 2wrl s GLN 11 Ca 0.02 -1.44 -0.03 0.00 -1.82 0.00 0.00 55.36 52.08 2wrl s GLN 11 Cb -0.08 -2.13 -0.03 0.00 -1.09 0.00 0.00 33.01 29.68 2wrl s GLN 11 CO 0.02 0.36 0.14 0.71 -1.32 0.00 0.00 175.29 175.21 2wrl s TYR 12 N -2.32 0.79 -0.49 9.60 2.02 0.14 -4.97 117.35 122.11 2wrl s TYR 12 Ca 0.31 -1.13 -0.16 0.00 -0.37 0.00 0.00 57.07 55.72 2wrl s TYR 12 Cb -0.06 -0.37 0.09 0.00 -0.40 0.00 0.00 41.96 41.21 2wrl s TYR 12 CO 0.19 -0.61 0.44 0.50 -1.57 0.00 0.00 175.55 174.50 2wrl s ARG 13 N -4.05 2.99 0.16 -0.62 3.52 -1.26 -0.92 118.95 118.76 2wrl s ARG 13 Ca 0.25 -1.41 0.03 0.00 -0.13 0.00 0.00 55.73 54.47 2wrl s ARG 13 Cb 0.06 -4.17 -0.04 0.00 -1.56 0.00 0.00 34.95 29.24 2wrl s ARG 13 CO 0.04 -1.12 0.26 0.14 -0.81 0.00 0.00 175.30 173.80 2wrl s VAL 14 N 1.71 5.16 0.34 7.11 -7.23 0.11 -5.01 120.40 122.58 2wrl s VAL 14 Ca 0.05 -0.78 0.02 0.00 -1.81 0.00 0.00 61.98 59.45 2wrl s VAL 14 Cb -0.25 -3.66 -0.00 0.00 0.56 0.00 0.00 36.38 33.02 2wrl s VAL 14 CO 0.06 -0.11 0.41 -0.62 -0.31 0.00 0.00 175.10 174.53 2wrl n GLU 15 N -0.55 0.59 0.00 4.82 1.02 -1.26 -3.77 120.64 121.49 2wrl n GLU 15 Ca -0.07 -2.94 0.00 0.00 -0.02 0.00 0.00 57.16 54.12 2wrl n GLU 15 Cb 0.54 2.67 0.00 0.00 -0.02 0.00 0.00 31.44 34.63 2wrl n GLU 15 CO 0.00 0.00 0.00 -0.35 1.18 0.00 0.00 177.13 177.96 2wrl n PRO 16 N -0.59 0.00 -3.95 3.49 -0.04 -1.26 -4.59 135.00 128.06 2wrl n PRO 16 Ca 0.03 0.02 -0.14 0.00 -0.04 0.00 0.00 63.50 63.37 2wrl n PRO 16 Cb 0.58 -0.10 -0.15 0.00 -0.04 0.00 0.00 33.50 33.80 2wrl n PRO 16 CO 0.00 0.00 0.00 0.20 -0.04 0.00 0.00 175.50 175.66 2wrl s GLY 17 N 0.00 0.12 0.00 0.55 0.00 -1.23 -3.64 107.32 103.13 2wrl s GLY 17 Ca 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 44.72 44.72 2wrl s GLY 17 CO 0.00 0.12 0.00 1.47 0.00 0.00 0.00 173.10 174.69 2wrl n LEU 18 N 3.33 0.00 -1.40 0.66 -0.00 -1.26 -4.92 117.00 113.41 2wrl n LEU 18 Ca -0.16 0.00 0.00 0.00 -0.00 0.00 0.00 56.01 55.85 2wrl n LEU 18 Cb 0.57 0.00 0.00 0.00 -0.00 0.00 0.00 43.42 43.99 2wrl n LEU 18 CO 0.25 0.00 -0.32 1.17 -0.00 0.00 0.00 177.39 178.49 2wrl n LYS 19 N 0.00 -2.75 0.00 1.47 3.00 -1.26 -4.62 118.16 114.00 2wrl n LYS 19 Ca 0.00 2.13 0.00 0.00 -0.00 0.00 0.00 58.31 60.44 2wrl n LYS 19 Cb 0.00 -2.84 0.00 0.00 0.00 0.00 0.00 35.03 32.19 2wrl n LYS 19 CO 0.00 0.00 0.00 1.28 0.00 0.00 0.00 177.40 178.68 2wrl n LEU 20 N -2.36 0.00 -4.93 3.14 4.32 -1.26 -4.83 117.00 111.07 2wrl n LEU 20 Ca 0.00 0.00 -0.25 0.00 -0.02 0.00 0.00 56.01 55.74 2wrl n LEU 20 Cb 0.31 0.00 0.01 0.00 -1.62 0.00 0.00 43.42 42.12 2wrl n LEU 20 CO 0.00 0.00 0.34 0.00 -1.22 0.00 0.00 177.39 176.51 2wrl s ARG 21 N 4.94 3.27 -0.42 3.23 1.04 -1.26 -2.97 118.95 126.79 2wrl s ARG 21 Ca 0.00 -0.18 0.09 0.00 -1.04 0.00 0.00 55.73 54.60 2wrl s ARG 21 Cb 0.00 -2.48 0.35 0.00 -2.04 0.00 0.00 34.95 30.77 2wrl s ARG 21 CO 0.00 -0.23 1.03 1.33 -0.04 0.00 0.00 175.30 177.39 2wrl n VAL 22 N -2.14 0.03 -1.39 4.99 0.24 -1.22 -4.94 118.33 113.90 2wrl n VAL 22 Ca 0.00 -2.50 0.18 0.00 -2.04 0.00 0.00 64.34 59.98 2wrl n VAL 22 Cb 0.57 0.86 -0.04 0.00 -1.47 0.00 0.00 33.84 33.76 2wrl n VAL 22 CO 0.00 0.00 0.00 -0.62 -2.14 0.00 0.00 176.83 174.07 2wrl n GLU 23 N 0.17 -2.63 -3.41 7.34 -0.58 -1.26 -4.72 120.64 115.55 2wrl n GLU 23 Ca 0.10 1.74 -0.38 0.00 -0.42 0.00 0.00 57.16 58.20 2wrl n GLU 23 Cb 0.72 -3.21 -0.06 0.00 -0.57 0.00 0.00 31.44 28.31 2wrl n GLU 23 CO 0.00 0.00 0.00 0.15 -0.48 0.00 0.00 177.13 176.80 2wrl s LYS 24 N -2.09 4.17 -0.13 3.49 1.02 -1.25 -1.44 119.74 123.52 2wrl s LYS 24 Ca 0.00 0.41 -0.01 0.00 0.02 0.00 0.00 55.97 56.39 2wrl s LYS 24 Cb 0.00 -3.35 0.03 0.00 -0.52 0.00 0.00 37.83 34.00 2wrl s LYS 24 CO 0.00 0.38 -0.04 -0.51 -0.92 0.00 0.00 175.35 174.26 2wrl s LEU 25 N -0.09 1.20 -0.84 3.17 1.43 -1.26 -4.97 118.68 117.32 2wrl s LEU 25 Ca 0.24 -0.42 -0.22 0.00 -1.03 0.00 0.00 54.13 52.70 2wrl s LEU 25 Cb -0.16 -0.76 -0.18 0.00 0.03 0.00 0.00 46.19 45.12 2wrl s LEU 25 CO 0.11 -0.17 2.33 -0.67 0.23 0.00 0.00 176.35 178.18 2wrl n ASP 26 N 4.97 1.11 -3.86 2.29 2.03 -1.26 -4.82 116.55 117.01 2wrl n ASP 26 Ca -0.11 -1.38 -0.09 0.00 0.52 0.00 0.00 54.79 53.73 2wrl n ASP 26 Cb 0.49 -1.44 -0.04 0.00 -0.72 0.00 0.00 41.12 39.41 2wrl n ASP 26 CO 0.00 0.00 0.00 0.00 -1.92 0.00 0.00 177.20 175.28 2wrl s ALA 27 N 12.06 -0.79 0.86 -1.67 0.00 -1.26 -5.17 121.76 125.80 2wrl s ALA 27 Ca 0.98 -0.46 -0.12 0.00 0.00 0.00 0.00 51.96 52.37 2wrl s ALA 27 Cb -0.26 0.92 0.12 0.00 0.00 0.00 0.00 23.12 23.90 2wrl s ALA 27 CO 0.18 -0.89 1.17 -1.21 0.00 0.00 0.00 175.76 175.01 2wrl s GLU 28 N -3.93 1.31 0.21 0.00 2.02 -1.26 -4.94 118.70 112.11 2wrl s GLU 28 Ca 0.14 1.65 -0.04 0.00 0.02 0.00 0.00 54.97 56.73 2wrl s GLU 28 Cb -0.02 -1.75 0.19 0.00 0.10 0.00 0.00 34.13 32.64 2wrl s GLU 28 CO 0.04 -2.43 1.63 -1.00 0.02 0.00 0.00 175.26 173.51 2wrl h PRO 29 N -1.41 0.76 -0.05 0.39 0.13 -1.95 -3.27 132.00 126.59 2wrl h PRO 29 Ca -0.45 -0.31 0.00 0.00 -0.87 0.00 0.00 66.00 64.37 2wrl h PRO 29 Cb 1.28 -0.03 0.00 0.00 0.13 0.00 0.00 31.00 32.38 2wrl h PRO 29 CO 0.44 0.92 0.00 0.41 -0.23 0.00 0.00 178.00 179.54 2wrl n GLY 30 N -0.22 3.73 0.00 1.56 0.00 -1.25 0.52 105.19 109.54 2wrl n GLY 30 Ca -0.00 -0.52 0.00 0.00 0.00 0.00 0.00 46.02 45.49 2wrl n GLY 30 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrl n ALA 31 N -0.73 0.00 -3.55 4.61 0.00 -1.23 -4.77 120.51 114.83 2wrl n ALA 31 Ca 0.09 0.00 -0.08 0.00 0.00 0.00 0.00 53.44 53.44 2wrl n ALA 31 Cb 0.46 0.00 -0.03 0.00 0.00 0.00 0.00 19.45 19.87 2wrl n ALA 31 CO 0.00 0.00 0.00 0.99 0.00 0.00 0.00 177.50 178.49 2wrl s THR 32 N 0.00 0.00 0.20 0.00 2.01 -1.26 -2.52 115.64 114.07 2wrl s THR 32 Ca 0.00 0.00 -0.00 0.00 0.31 0.00 0.00 61.69 62.00 2wrl s THR 32 Cb 0.00 -1.00 -0.04 0.00 0.01 0.00 0.00 72.50 71.47 2wrl s THR 32 CO 0.00 0.00 0.10 0.68 -0.69 0.00 0.00 174.62 174.71 2wrl s VAL 33 N -2.16 0.24 -0.06 3.82 -7.23 -0.94 -4.87 120.40 109.20 2wrl s VAL 33 Ca 0.04 -1.98 0.06 0.00 -1.81 0.00 0.00 61.98 58.28 2wrl s VAL 33 Cb -0.01 -2.42 -0.01 0.00 0.56 0.00 0.00 36.38 34.50 2wrl s VAL 33 CO -0.04 -0.13 -0.25 -0.70 -0.31 0.00 0.00 175.10 173.67 2wrl s GLU 34 N -4.08 2.62 -0.96 4.82 2.12 -1.26 -2.99 118.70 118.96 2wrl s GLU 34 Ca 0.35 -0.90 -0.01 0.00 0.36 0.00 0.00 54.97 54.76 2wrl s GLU 34 Cb 0.07 -2.18 0.29 0.00 0.26 0.00 0.00 34.13 32.57 2wrl s GLU 34 CO 0.10 0.36 1.29 1.28 -0.54 0.00 0.00 175.26 177.74 2wrl n LEU 35 N 3.02 5.73 0.29 2.70 7.99 -0.93 -4.87 117.00 130.93 2wrl n LEU 35 Ca -0.18 -5.28 0.01 0.00 -0.01 0.00 0.00 56.01 50.55 2wrl n LEU 35 Cb 0.52 -1.11 0.05 0.00 -0.11 0.00 0.00 43.42 42.77 2wrl n LEU 35 CO 0.26 1.79 0.94 1.55 -1.51 0.00 0.00 177.39 180.42 2wrl h PRO 36 N 5.10 0.00 -6.34 3.23 0.13 -1.87 -3.33 132.00 128.92 2wrl h PRO 36 Ca 0.20 0.00 -0.56 0.00 -0.87 0.00 0.00 66.00 64.77 2wrl h PRO 36 Cb 0.63 0.00 -0.04 0.00 0.13 0.00 0.00 31.00 31.71 2wrl h PRO 36 CO 1.20 0.00 1.19 0.14 -0.23 0.00 0.00 178.00 180.31 2wrl s VAL 37 N -3.73 3.65 -0.13 1.56 -7.23 -1.26 -4.74 120.40 108.51 2wrl s VAL 37 Ca -0.00 0.62 -0.10 0.00 -1.81 0.00 0.00 61.98 60.68 2wrl s VAL 37 Cb 0.01 -3.98 0.04 0.00 0.56 0.00 0.00 36.38 33.00 2wrl s VAL 37 CO 0.02 -0.70 0.34 -0.22 -0.31 0.00 0.00 175.10 174.22 2wrl s LEU 38 N 6.58 0.50 -0.10 1.32 0.20 -1.25 -3.81 118.68 122.12 2wrl s LEU 38 Ca 0.68 0.70 -0.03 0.00 0.69 0.00 0.00 54.13 56.16 2wrl s LEU 38 Cb -0.16 1.12 0.05 0.00 -0.43 0.00 0.00 46.19 46.77 2wrl s LEU 38 CO 0.30 -0.14 0.15 -0.76 -0.29 0.00 0.00 176.35 175.61 2wrl s LEU 39 N 0.61 -0.02 0.00 -0.68 2.01 -0.81 -2.45 118.68 117.34 2wrl s LEU 39 Ca -0.04 0.16 0.00 0.00 0.01 0.00 0.00 54.13 54.27 2wrl s LEU 39 Cb -0.05 0.20 0.00 0.00 0.01 0.00 0.00 46.19 46.35 2wrl s LEU 39 CO -0.04 -0.26 0.00 0.18 1.01 0.00 0.00 176.35 177.24 2wrl n LEU 40 N 5.32 0.00 0.00 1.79 7.99 -1.23 -1.47 117.00 129.40 2wrl n LEU 40 Ca -0.05 0.00 0.00 0.00 -0.01 0.00 0.00 56.01 55.95 2wrl n LEU 40 Cb 0.50 0.00 0.00 0.00 -0.11 0.00 0.00 43.42 43.81 2wrl n LEU 40 CO 0.05 0.00 0.00 0.61 -1.51 0.00 0.00 177.39 176.54 2wrl n GLY 41 N -1.78 3.05 1.28 -0.72 0.00 -1.26 -3.84 105.19 101.93 2wrl n GLY 41 Ca 0.00 -1.10 0.06 0.00 0.00 0.00 0.00 46.02 44.98 2wrl n GLY 41 CO 0.00 0.00 0.00 0.61 0.00 0.00 0.00 173.32 173.93 2wrl n GLY 42 N 0.00 2.14 1.33 -0.02 0.00 -1.26 -3.96 105.19 103.42 2wrl n GLY 42 Ca 0.00 -0.60 0.04 0.00 0.00 0.00 0.00 46.02 45.46 2wrl n GLY 42 CO 0.00 0.00 0.00 1.18 0.00 0.00 0.00 173.32 174.50 2wrl n GLU 43 N 0.61 0.13 -2.48 1.61 -0.58 -1.26 -4.93 120.64 113.73 2wrl n GLU 43 Ca 0.18 -2.01 -0.06 0.00 -0.42 0.00 0.00 57.16 54.86 2wrl n GLU 43 Cb 0.75 -0.18 0.01 0.00 -0.57 0.00 0.00 31.44 31.44 2wrl n GLU 43 CO 0.00 0.00 0.00 1.63 -0.48 0.00 0.00 177.13 178.28 2wrl n LYS 44 N 0.32 -1.72 0.05 3.49 5.02 -1.25 -4.98 118.16 119.08 2wrl n LYS 44 Ca 0.06 1.68 -0.19 0.00 -2.02 0.00 0.00 58.31 57.84 2wrl n LYS 44 Cb 1.07 -4.54 -0.14 0.00 -0.02 0.00 0.00 35.03 31.40 2wrl n LYS 44 CO 0.00 0.00 0.00 1.15 -0.52 0.00 0.00 177.40 178.03 2wrl h THR 45 N 1.44 0.98 -2.35 -0.18 2.02 -1.88 -3.47 112.91 109.47 2wrl h THR 45 Ca 0.00 -2.63 0.15 0.00 0.77 0.00 0.00 66.41 64.70 2wrl h THR 45 Cb 0.73 2.70 -0.04 0.00 -1.74 0.00 0.00 68.15 69.80 2wrl h THR 45 CO 0.15 0.82 -0.20 0.55 0.37 0.00 0.00 175.52 177.20 2wrl n VAL 46 N -3.47 0.00 -2.76 3.16 3.14 -1.26 -4.81 118.33 112.34 2wrl n VAL 46 Ca -0.21 0.00 -0.06 0.00 -2.96 0.00 0.00 64.34 61.11 2wrl n VAL 46 Cb 1.05 -0.19 0.03 0.00 -1.06 0.00 0.00 33.84 33.67 2wrl n VAL 46 CO 0.00 0.00 0.00 1.33 -6.46 0.00 0.00 176.83 171.70 2wrl n VAL 47 N -2.75 0.00 -0.17 1.55 0.24 -1.26 -3.50 118.33 112.44 2wrl n VAL 47 Ca 0.00 -1.19 0.02 0.00 -2.04 0.00 0.00 64.34 61.13 2wrl n VAL 47 Cb 0.25 1.20 0.05 0.00 -1.47 0.00 0.00 33.84 33.87 2wrl n VAL 47 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30 2wrl n GLY 48 N 2.43 -0.81 2.12 7.63 0.00 -1.26 -4.20 105.19 111.09 2wrl n GLY 48 Ca 0.14 0.49 -0.15 0.00 0.00 0.00 0.00 46.02 46.50 2wrl n GLY 48 CO 0.00 0.00 0.00 -1.30 0.00 0.00 0.00 173.32 172.02 2wrl n THR 49 N -4.72 0.00 0.00 2.61 -2.24 -1.26 -5.05 114.28 103.62 2wrl n THR 49 Ca 0.07 -1.24 0.00 0.00 -2.27 0.00 0.00 64.05 60.60 2wrl n THR 49 Cb 0.22 -0.15 0.00 0.00 -2.10 0.00 0.00 70.33 68.30 2wrl n THR 49 CO 0.00 0.00 0.00 -2.65 -0.57 0.00 0.00 175.07 171.85 2wrl n PRO 50 N -1.13 0.00 0.00 -0.78 -0.02 -1.26 -4.71 135.00 127.10 2wrl n PRO 50 Ca -0.03 0.56 0.00 0.00 -2.02 0.00 0.00 63.50 62.01 2wrl n PRO 50 Cb 0.35 -1.04 0.00 0.00 -0.02 0.00 0.00 33.50 32.79 2wrl n PRO 50 CO 0.00 0.00 0.00 0.28 1.98 0.00 0.00 175.50 177.76 2wrl n VAL 51 N -1.30 0.00 -2.90 -1.45 0.31 -1.26 -4.71 118.33 107.02 2wrl n VAL 51 Ca 0.00 0.00 -0.23 0.00 -0.01 0.00 0.00 64.34 64.10 2wrl n VAL 51 Cb 0.00 -1.91 -0.02 0.00 -0.91 0.00 0.00 33.84 30.99 2wrl n VAL 51 CO 0.00 0.00 0.00 0.55 -1.32 0.00 0.00 176.83 176.06 2wrl n VAL 52 N -1.92 1.83 0.00 2.52 3.14 -1.03 -4.42 118.33 118.45 2wrl n VAL 52 Ca 0.00 -4.92 0.00 0.00 -2.96 0.00 0.00 64.34 56.46 2wrl n VAL 52 Cb 0.00 -0.83 0.00 0.00 -1.06 0.00 0.00 33.84 31.95 2wrl n VAL 52 CO 0.00 0.00 0.00 -0.62 -6.46 0.00 0.00 176.83 169.75 2wrl n GLU 53 N -0.12 0.00 -1.55 1.45 1.02 -1.26 -3.88 120.64 116.30 2wrl n GLU 53 Ca 0.28 0.00 -0.28 0.00 -0.02 0.00 0.00 57.16 57.14 2wrl n GLU 53 Cb 0.56 0.00 -0.05 0.00 -0.02 0.00 0.00 31.44 31.93 2wrl n GLU 53 CO 0.00 0.00 0.00 0.41 1.18 0.00 0.00 177.13 178.72 2wrl n GLY 54 N 0.00 0.02 0.00 0.62 0.00 -1.26 -4.73 105.19 99.85 2wrl n GLY 54 Ca 0.00 0.55 0.00 0.00 0.00 0.00 0.00 46.02 46.57 2wrl n GLY 54 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 173.32 173.32 2wrl n ALA 55 N 16.39 0.00 -2.67 4.61 0.00 -1.25 -4.82 120.51 132.77 2wrl n ALA 55 Ca 0.43 0.00 -0.10 0.00 0.00 0.00 0.00 53.44 53.76 2wrl n ALA 55 Cb 0.47 0.00 -0.08 0.00 0.00 0.00 0.00 19.45 19.85 2wrl n ALA 55 CO 0.00 0.00 0.00 -1.54 0.00 0.00 0.00 177.50 175.96 2wrl s SER 56 N 0.00 0.04 -0.00 0.00 1.04 -0.83 -4.59 113.70 109.36 2wrl s SER 56 Ca 0.00 -1.13 0.01 0.00 0.48 0.00 0.00 55.95 55.31 2wrl s SER 56 Cb 0.00 0.47 -0.04 0.00 0.10 0.00 0.00 66.02 66.55 2wrl s SER 56 CO 0.00 -0.97 0.01 0.54 0.98 0.00 0.00 173.24 173.80 2wrl s VAL 57 N -4.08 4.23 -0.29 5.02 0.11 -1.26 -2.50 120.40 121.64 2wrl s VAL 57 Ca 0.29 -0.57 0.02 0.00 -2.93 0.00 0.00 61.98 58.79 2wrl s VAL 57 Cb 0.03 -2.89 0.07 0.00 -1.53 0.00 0.00 36.38 32.06 2wrl s VAL 57 CO 0.09 0.38 -0.05 -0.69 -3.33 0.00 0.00 175.10 171.51 2wrl s VAL 58 N -1.09 2.42 0.08 2.04 1.01 0.14 -2.18 120.40 122.82 2wrl s VAL 58 Ca 0.20 -1.72 0.09 0.00 0.00 0.00 0.00 61.98 60.55 2wrl s VAL 58 Cb -0.12 -2.49 -0.03 0.00 0.00 0.00 0.00 36.38 33.74 2wrl s VAL 58 CO 0.10 -0.17 -0.22 0.00 0.00 0.00 0.00 175.10 174.81 2wrl s ALA 59 N 1.10 2.48 -0.04 5.51 0.00 -1.16 -0.30 121.76 129.35 2wrl s ALA 59 Ca -0.04 -1.31 -0.12 0.00 0.00 0.00 0.00 51.96 50.49 2wrl s ALA 59 Cb -0.20 -0.57 -0.05 0.00 0.00 0.00 0.00 23.12 22.30 2wrl s ALA 59 CO -0.05 0.56 0.33 -2.00 0.00 0.00 0.00 175.76 174.60 2wrl s GLU 60 N -1.66 3.77 -0.42 0.00 2.12 0.71 -2.20 118.70 121.02 2wrl s GLU 60 Ca 0.14 0.25 -0.25 0.00 0.36 0.00 0.00 54.97 55.47 2wrl s GLU 60 Cb -0.10 -3.21 0.02 0.00 0.26 0.00 0.00 34.13 31.10 2wrl s GLU 60 CO 0.06 0.72 0.89 0.54 -0.54 0.00 0.00 175.26 176.92 2wrl s VAL 61 N -1.06 4.56 -0.70 3.70 0.11 -1.05 -1.54 120.40 124.42 2wrl s VAL 61 Ca 0.21 0.88 0.03 0.00 -2.93 0.00 0.00 61.98 60.17 2wrl s VAL 61 Cb -0.15 -4.36 0.21 0.00 -1.53 0.00 0.00 36.38 30.55 2wrl s VAL 61 CO 0.11 -0.67 0.89 0.18 -3.33 0.00 0.00 175.10 172.28 2wrl n LEU 62 N 6.89 2.51 0.00 2.54 7.99 -0.71 -3.84 117.00 132.38 2wrl n LEU 62 Ca 0.06 -1.27 0.00 0.00 -0.01 0.00 0.00 56.01 54.78 2wrl n LEU 62 Cb 0.48 -0.56 0.00 0.00 -0.11 0.00 0.00 43.42 43.24 2wrl n LEU 62 CO 0.60 0.39 0.00 0.61 -1.51 0.00 0.00 177.39 177.48 2wrl n GLY 63 N 0.15 -3.55 3.83 -0.72 0.00 0.19 -4.83 105.19 100.26 2wrl n GLY 63 Ca 0.09 -2.13 -0.21 0.00 0.00 0.00 0.00 46.02 43.77 2wrl n GLY 63 CO 0.00 0.00 0.00 0.30 0.00 0.00 0.00 173.32 173.62 2wrl s HIS 64 N -0.82 2.86 0.21 1.61 3.76 -1.26 -1.49 115.29 120.16 2wrl s HIS 64 Ca 0.00 -0.32 -0.15 0.00 -0.15 0.00 0.00 55.06 54.43 2wrl s HIS 64 Cb 0.00 -1.79 0.01 0.00 1.11 0.00 0.00 32.58 31.91 2wrl s HIS 64 CO 0.00 0.19 0.48 0.20 -0.85 0.00 0.00 174.74 174.77 2wrl s GLY 65 N -3.98 0.15 -0.34 -2.22 0.00 -0.56 -4.87 107.32 95.50 2wrl s GLY 65 Ca 0.41 -0.49 0.01 0.00 0.00 0.00 0.00 44.72 44.65 2wrl s GLY 65 CO 0.26 -0.43 0.11 -1.60 0.00 0.00 0.00 173.10 171.43 2wrl s ARG 66 N -3.92 1.04 0.54 2.90 3.52 -1.26 -0.91 118.95 120.84 2wrl s ARG 66 Ca 0.14 -1.46 -0.09 0.00 -0.13 0.00 0.00 55.73 54.18 2wrl s ARG 66 Cb -0.00 -2.42 -0.08 0.00 -1.56 0.00 0.00 34.95 30.89 2wrl s ARG 66 CO 0.01 -1.00 -0.43 0.41 -0.81 0.00 0.00 175.30 173.48 2wrl n GLY 67 N 4.47 -2.52 3.31 8.12 0.00 -0.50 -4.90 105.19 113.17 2wrl n GLY 67 Ca 0.01 -0.43 -0.31 0.00 0.00 0.00 0.00 46.02 45.30 2wrl n GLY 67 CO 0.00 0.00 0.00 1.17 0.00 0.00 0.00 173.32 174.49 2wrl n LYS 68 N 1.34 -1.99 -3.80 1.61 3.00 -1.26 -4.54 118.16 112.52 2wrl n LYS 68 Ca -0.01 -0.56 -0.35 0.00 -0.00 0.00 0.00 58.31 57.39 2wrl n LYS 68 Cb 0.30 -1.81 -0.08 0.00 0.00 0.00 0.00 35.03 33.44 2wrl n LYS 68 CO 0.00 0.00 0.00 0.21 0.00 0.00 0.00 177.40 177.61 2wrl s LYS 69 N -3.70 4.12 -0.18 1.64 2.20 -1.26 -4.40 119.74 118.15 2wrl s LYS 69 Ca 0.59 -0.25 -0.05 0.00 -0.36 0.00 0.00 55.97 55.90 2wrl s LYS 69 Cb -0.15 -3.36 -0.03 0.00 -1.51 0.00 0.00 37.83 32.78 2wrl s LYS 69 CO 0.65 0.31 0.01 0.42 -0.36 0.00 0.00 175.35 176.38 2wrl s ILE 70 N 0.31 4.21 -0.46 5.43 1.01 0.35 -4.94 121.20 127.12 2wrl s ILE 70 Ca 0.07 -0.24 -0.18 0.00 0.00 0.00 0.00 60.65 60.31 2wrl s ILE 70 Cb -0.11 -2.88 0.04 0.00 0.01 0.00 0.00 42.46 39.52 2wrl s ILE 70 CO -0.01 0.46 0.50 -0.76 0.00 0.00 0.00 174.94 175.12 2wrl s LEU 71 N 0.60 5.01 -0.34 2.97 1.43 -1.26 -1.47 118.68 125.62 2wrl s LEU 71 Ca 0.00 -0.85 -0.15 0.00 -1.03 0.00 0.00 54.13 52.10 2wrl s LEU 71 Cb -0.14 -2.39 -0.01 0.00 0.03 0.00 0.00 46.19 43.68 2wrl s LEU 71 CO 0.02 -0.70 0.36 0.68 0.23 0.00 0.00 176.35 176.94 2wrl s VAL 72 N 2.25 5.17 -0.12 -1.59 -7.23 -0.26 -4.95 120.40 113.67 2wrl s VAL 72 Ca 0.12 0.05 -0.01 0.00 -1.81 0.00 0.00 61.98 60.33 2wrl s VAL 72 Cb -0.19 -3.82 0.03 0.00 0.56 0.00 0.00 36.38 32.97 2wrl s VAL 72 CO 0.12 -0.08 -0.03 -0.94 -0.31 0.00 0.00 175.10 173.86 2wrl s SER 73 N 1.73 2.24 0.36 4.85 1.04 -1.26 -0.23 113.70 122.43 2wrl s SER 73 Ca 0.12 -0.39 0.02 0.00 0.48 0.00 0.00 55.95 56.18 2wrl s SER 73 Cb -0.17 -0.70 -0.02 0.00 0.10 0.00 0.00 66.02 65.24 2wrl s SER 73 CO 0.12 -0.18 0.55 -0.54 0.98 0.00 0.00 173.24 174.16 2wrl s LYS 74 N 1.80 3.32 -0.30 4.02 1.02 -0.95 -4.95 119.74 123.69 2wrl s LYS 74 Ca 0.03 -0.52 -0.07 0.00 0.02 0.00 0.00 55.97 55.44 2wrl s LYS 74 Cb -0.14 -2.69 0.17 0.00 -0.52 0.00 0.00 37.83 34.66 2wrl s LYS 74 CO -0.07 0.06 0.75 0.12 -0.92 0.00 0.00 175.35 175.29 2wrl s PHE 75 N -2.32 -1.23 -0.30 3.18 5.99 -1.26 -2.44 117.98 119.60 2wrl s PHE 75 Ca 0.42 1.55 -0.13 0.00 0.00 0.00 0.00 56.93 58.76 2wrl s PHE 75 Cb -0.10 0.52 -0.03 0.00 0.00 0.00 0.00 43.02 43.41 2wrl s PHE 75 CO 0.35 -0.66 0.29 0.15 -0.00 0.00 0.00 175.22 175.36 2wrl s LYS 76 N 2.84 3.84 0.96 10.12 1.02 -0.92 -5.05 119.74 132.54 2wrl s LYS 76 Ca 0.09 -0.26 -0.11 0.00 0.02 0.00 0.00 55.97 55.71 2wrl s LYS 76 Cb -0.12 -3.71 0.17 0.00 -0.52 0.00 0.00 37.83 33.65 2wrl s LYS 76 CO -0.18 -0.32 1.12 0.00 -0.92 0.00 0.00 175.35 175.05 2wrl s ALA 77 N 1.91 1.09 -0.18 5.17 0.00 -1.26 -3.45 121.76 125.05 2wrl s ALA 77 Ca 0.11 0.40 0.00 0.00 0.00 0.00 0.00 51.96 52.46 2wrl s ALA 77 Cb -0.16 -3.39 0.00 0.00 0.00 0.00 0.00 23.12 19.57 2wrl s ALA 77 CO 0.11 -2.93 0.00 1.63 0.00 0.00 0.00 175.76 174.56 2wrl n LYS 78 N -4.34 -1.81 0.00 0.00 5.02 -1.26 -4.63 118.16 111.15 2wrl n LYS 78 Ca 0.10 0.24 0.00 0.00 -2.02 0.00 0.00 58.31 56.62 2wrl n LYS 78 Cb 0.53 -3.65 0.00 0.00 -0.02 0.00 0.00 35.03 31.89 2wrl n LYS 78 CO 0.00 0.00 0.00 0.28 -0.52 0.00 0.00 177.40 177.16 2wrl n VAL 79 N -0.88 0.02 -3.26 -0.18 0.31 -1.22 -5.02 118.33 108.09 2wrl n VAL 79 Ca -0.02 -0.44 -0.16 0.00 -0.01 0.00 0.00 64.34 63.71 2wrl n VAL 79 Cb 0.19 1.12 0.07 0.00 -0.91 0.00 0.00 33.84 34.31 2wrl n VAL 79 CO 0.00 0.00 0.00 0.00 -1.32 0.00 0.00 176.83 175.51 2wrl n GLN 80 N -0.01 -5.89 -3.93 5.55 1.13 -1.26 -4.99 117.38 107.98 2wrl n GLN 80 Ca 0.00 0.70 -0.31 0.00 -1.94 0.00 0.00 57.00 55.45 2wrl n GLN 80 Cb 0.04 -5.29 -0.15 0.00 0.11 0.00 0.00 30.24 24.95 2wrl n GLN 80 CO 0.00 0.00 0.00 -0.47 -1.44 0.00 0.00 177.06 175.15 2wrl s TYR 81 N -3.28 3.01 0.03 1.08 6.14 -1.24 -5.07 117.35 118.01 2wrl s TYR 81 Ca 0.18 -2.49 0.07 0.00 0.64 0.00 0.00 57.07 55.47 2wrl s TYR 81 Cb -0.08 -2.40 -0.02 0.00 0.42 0.00 0.00 41.96 39.88 2wrl s TYR 81 CO 0.60 -0.91 -0.20 1.03 0.64 0.00 0.00 175.55 176.71 2wrl s ARG 82 N 1.17 1.45 -0.06 4.97 3.00 -1.26 -2.17 118.95 126.04 2wrl s ARG 82 Ca 0.08 -0.87 -0.06 0.00 0.00 0.00 0.00 55.73 54.87 2wrl s ARG 82 Cb -0.18 -1.51 0.02 0.00 0.00 0.00 0.00 34.95 33.27 2wrl s ARG 82 CO -0.13 0.39 0.18 1.03 0.00 0.00 0.00 175.30 176.77 2wrl s ARG 83 N -0.98 0.23 -0.09 3.54 1.81 -1.02 -5.02 118.95 117.42 2wrl s ARG 83 Ca 0.07 0.21 -0.02 0.00 -1.72 0.00 0.00 55.73 54.26 2wrl s ARG 83 Cb -0.08 0.11 0.04 0.00 -0.45 0.00 0.00 34.95 34.56 2wrl s ARG 83 CO 0.01 -0.03 0.05 0.21 -0.68 0.00 0.00 175.30 174.85 2wrl s LYS 84 N -0.01 0.21 -0.01 3.54 2.20 -1.26 -2.23 119.74 122.18 2wrl s LYS 84 Ca -0.01 0.14 0.07 0.00 -0.36 0.00 0.00 55.97 55.81 2wrl s LYS 84 Cb -0.02 -1.04 -0.02 0.00 -1.51 0.00 0.00 37.83 35.25 2wrl s LYS 84 CO 0.00 -0.41 -0.21 0.15 -0.36 0.00 0.00 175.35 174.52 2wrl s LYS 85 N 2.08 1.67 -0.21 4.03 1.02 0.68 -5.00 119.74 124.00 2wrl s LYS 85 Ca 0.04 -0.79 -0.09 0.00 0.02 0.00 0.00 55.97 55.14 2wrl s LYS 85 Cb -0.13 -1.64 -0.05 0.00 -0.52 0.00 0.00 37.83 35.49 2wrl s LYS 85 CO -0.05 0.45 0.12 0.20 -0.92 0.00 0.00 175.35 175.15 2wrl s GLY 86 N -0.62 1.98 -0.04 -3.33 0.00 -1.26 -1.10 107.32 102.95 2wrl s GLY 86 Ca 0.08 -0.79 0.02 0.00 0.00 0.00 0.00 44.72 44.03 2wrl s GLY 86 CO -0.00 0.22 -0.07 -1.58 0.00 0.00 0.00 173.10 171.67 2wrl s HIS 87 N 0.66 0.90 -0.31 1.90 2.46 -0.54 -4.99 115.29 115.36 2wrl s HIS 87 Ca 0.07 -0.27 -0.01 0.00 0.47 0.00 0.00 55.06 55.32 2wrl s HIS 87 Cb -0.12 -0.72 0.10 0.00 -0.13 0.00 0.00 32.58 31.70 2wrl s HIS 87 CO 0.01 -0.18 0.10 1.03 -2.47 0.00 0.00 174.74 173.23 2wrl s ARG 88 N 0.70 0.65 -0.06 2.88 0.52 -1.26 -0.49 118.95 121.89 2wrl s ARG 88 Ca -0.11 -1.02 -0.30 0.00 -0.52 0.00 0.00 55.73 53.79 2wrl s ARG 88 Cb -0.13 -1.90 -0.06 0.00 0.52 0.00 0.00 34.95 33.38 2wrl s ARG 88 CO 0.01 -0.99 1.77 -0.65 0.02 0.00 0.00 175.30 175.46 2wrl s GLN 89 N 1.67 4.05 0.59 3.54 -1.52 -1.26 -4.60 119.66 122.13 2wrl s GLN 89 Ca 0.10 2.23 -0.15 0.00 -1.95 0.00 0.00 55.36 55.58 2wrl s GLN 89 Cb -0.17 -4.06 -0.04 0.00 -0.22 0.00 0.00 33.01 28.51 2wrl s GLN 89 CO -0.27 -1.01 1.04 -2.14 -0.25 0.00 0.00 175.29 172.66 2wrl s PRO 90 N 4.38 3.43 0.27 2.91 0.02 -1.26 -1.41 135.00 143.33 2wrl s PRO 90 Ca 0.79 1.10 -0.02 0.00 0.02 0.00 0.00 61.00 62.89 2wrl s PRO 90 Cb -0.35 -2.05 0.01 0.00 0.02 0.00 0.00 34.50 32.13 2wrl s PRO 90 CO 0.33 -0.71 0.38 2.48 -0.33 0.00 0.00 177.00 179.15 2wrl n TYR 91 N -2.08 -1.25 -3.58 6.54 -0.00 -0.09 -3.95 117.16 112.75 2wrl n TYR 91 Ca 0.08 -1.77 -0.15 0.00 -0.00 0.00 0.00 57.90 56.06 2wrl n TYR 91 Cb 0.53 0.44 -0.13 0.00 -0.00 0.00 0.00 39.34 40.18 2wrl n TYR 91 CO 0.00 0.00 0.00 0.95 -0.00 0.00 0.00 176.86 177.81 2wrl s THR 92 N -2.70 -0.40 0.54 -3.48 -4.23 -0.52 -1.50 115.64 103.35 2wrl s THR 92 Ca 0.22 0.13 -0.19 0.00 -1.18 0.00 0.00 61.69 60.67 2wrl s THR 92 Cb -0.01 -0.54 -0.06 0.00 1.34 0.00 0.00 72.50 73.23 2wrl s THR 92 CO 0.16 0.00 1.10 -1.61 -0.54 0.00 0.00 174.62 173.73 2wrl s GLU 93 N 2.40 3.44 0.25 3.99 2.02 -0.56 -3.39 118.70 126.85 2wrl s GLU 93 Ca 0.04 1.52 0.03 0.00 0.02 0.00 0.00 54.97 56.58 2wrl s GLU 93 Cb -0.13 -2.03 -0.05 0.00 0.10 0.00 0.00 34.13 32.02 2wrl s GLU 93 CO -0.10 -0.76 0.03 -0.51 0.02 0.00 0.00 175.26 173.94 2wrl s LEU 94 N -3.80 2.06 -0.05 1.80 1.43 -1.16 -1.74 118.68 117.23 2wrl s LEU 94 Ca 0.71 -1.28 -0.02 0.00 -1.03 0.00 0.00 54.13 52.50 2wrl s LEU 94 Cb -0.21 -0.21 0.03 0.00 0.03 0.00 0.00 46.19 45.83 2wrl s LEU 94 CO 0.26 -0.58 0.09 -0.22 0.23 0.00 0.00 176.35 176.13 2wrl s LEU 95 N -3.33 0.22 -0.10 1.79 0.20 -0.59 -4.38 118.68 112.49 2wrl s LEU 95 Ca 0.32 0.15 -0.29 0.00 0.69 0.00 0.00 54.13 54.99 2wrl s LEU 95 Cb 0.07 -0.00 -0.05 0.00 -0.43 0.00 0.00 46.19 45.78 2wrl s LEU 95 CO 0.11 -0.23 1.62 -0.63 -0.29 0.00 0.00 176.35 176.93 2wrl s ILE 96 N 2.02 3.66 -0.16 6.68 -1.09 -1.26 -0.21 121.20 130.85 2wrl s ILE 96 Ca 0.02 0.79 -0.14 0.00 -2.23 0.00 0.00 60.65 59.09 2wrl s ILE 96 Cb -0.12 -3.55 -0.23 0.00 -1.58 0.00 0.00 42.46 36.98 2wrl s ILE 96 CO -0.04 -0.11 0.32 0.11 -1.23 0.00 0.00 174.94 174.00 2wrl h LYS 97 N 9.71 0.15 -1.41 2.79 1.79 -0.72 -3.25 116.57 125.63 2wrl h LYS 97 Ca -0.37 -0.25 0.14 0.00 -2.18 0.00 0.00 60.65 57.98 2wrl h LYS 97 Cb 1.17 0.09 -0.24 0.00 -1.58 0.00 0.00 32.23 31.67 2wrl h LYS 97 CO 0.96 1.12 0.69 -2.00 -1.08 0.00 0.00 179.45 179.14 2wrl s GLU 98 N -2.46 0.42 -0.27 3.15 2.12 -0.60 -4.84 118.70 116.21 2wrl s GLU 98 Ca -0.25 0.09 -0.02 0.00 0.36 0.00 0.00 54.97 55.15 2wrl s GLU 98 Cb 0.06 0.20 0.03 0.00 0.26 0.00 0.00 34.13 34.68 2wrl s GLU 98 CO 0.69 -0.13 -0.03 0.96 -0.54 0.00 0.00 175.26 176.21 2wrl s ILE 99 N -1.16 2.97 -0.03 -3.70 -0.00 -1.26 -0.68 121.20 117.34 2wrl s ILE 99 Ca 0.02 -1.14 0.06 0.00 -0.00 0.00 0.00 60.65 59.59 2wrl s ILE 99 Cb -0.01 -2.58 -0.01 0.00 -0.00 0.00 0.00 42.46 39.86 2wrl s ILE 99 CO -0.02 0.08 -0.20 0.00 -0.00 0.00 0.00 174.94 174.80 2wrl s ARG 100 N 1.31 1.75 0.00 0.37 1.70 -1.04 -5.03 118.95 118.00 2wrl s ARG 100 Ca -0.02 -0.71 0.00 0.00 -0.47 0.00 0.00 55.73 54.53 2wrl s ARG 100 Cb -0.18 -1.62 0.00 0.00 -0.57 0.00 0.00 34.95 32.58 2wrl s ARG 100 CO -0.03 0.39 0.00 0.41 -1.08 0.00 0.00 175.30 174.99