#PDB cf residue atom bb_p bb_s bb_f chi_p chi_s HB-D HB-I REF pred #--------------------------------------------------------------------------------------------- 1wxs s PRO -3 N 0.00 2.55 -0.65 1.61 0.04 -1.26 -5.01 135.00 132.28 1wxs s PRO -3 Ca 0.00 1.29 0.05 0.00 0.04 0.00 0.00 61.00 62.38 1wxs s PRO -3 Cb 0.00 -1.93 0.26 0.00 0.04 0.00 0.00 34.50 32.88 1wxs s PRO -3 CO 0.00 -1.43 0.81 1.28 0.04 0.00 0.00 177.00 177.70 1wxs n LEU -2 N -2.92 4.00 0.00 -3.56 4.77 -1.26 -5.03 117.00 113.00 1wxs n LEU -2 Ca 0.10 -5.47 0.00 0.00 -0.03 0.00 0.00 56.01 50.60 1wxs n LEU -2 Cb 0.52 -0.68 0.00 0.00 -2.33 0.00 0.00 43.42 40.93 1wxs n LEU -2 CO 0.50 2.09 0.00 0.61 -1.33 0.00 0.00 177.39 179.26 1wxs n GLY -1 N 0.71 1.35 2.49 -0.72 0.00 -1.26 -5.08 105.19 102.67 1wxs n GLY -1 Ca 0.30 -1.63 -0.23 0.00 0.00 0.00 0.00 46.02 44.45 1wxs n GLY -1 CO 0.00 0.00 0.00 -0.56 0.00 0.00 0.00 173.32 172.76 1wxs s SER 0 N -1.00 1.19 -0.05 1.61 0.01 -1.26 -4.98 113.70 109.21 1wxs s SER 0 Ca 0.00 -2.63 -0.09 0.00 1.31 0.00 0.00 55.95 54.53 1wxs s SER 0 Cb 0.00 -0.02 -0.03 0.00 0.21 0.00 0.00 66.02 66.18 1wxs s SER 0 CO 0.00 -0.18 -0.18 0.23 0.41 0.00 0.00 173.24 173.52 1wxs n MET 1 N 3.15 0.28 -3.65 12.44 2.81 -1.26 -5.12 117.12 125.76 1wxs n MET 1 Ca 0.24 0.11 -0.02 0.00 -1.81 0.00 0.00 57.70 56.23 1wxs n MET 1 Cb 0.47 -0.97 -0.04 0.00 -0.71 0.00 0.00 33.22 31.97 1wxs n MET 1 CO 0.00 0.00 0.00 0.45 1.51 0.00 0.00 175.97 177.93 1wxs s SER 2 N -5.82 -0.02 0.05 7.83 0.15 -1.26 -5.10 113.70 109.53 1wxs s SER 2 Ca -0.15 0.02 -0.06 0.00 0.70 0.00 0.00 55.95 56.47 1wxs s SER 2 Cb 0.02 0.02 -0.01 0.00 -1.71 0.00 0.00 66.02 64.34 1wxs s SER 2 CO 0.22 -0.02 0.10 -0.54 1.20 0.00 0.00 173.24 174.20 1wxs s LYS 3 N -1.00 0.64 0.19 5.44 1.02 -1.26 -1.12 119.74 123.64 1wxs s LYS 3 Ca 0.09 -0.86 -0.02 0.00 0.02 0.00 0.00 55.97 55.20 1wxs s LYS 3 Cb -0.01 0.25 0.01 0.00 -0.52 0.00 0.00 37.83 37.56 1wxs s LYS 3 CO -0.08 -0.17 0.29 1.33 -0.92 0.00 0.00 175.35 175.80 1wxs n VAL 4 N 0.51 0.00 -2.70 3.17 0.24 -0.94 -4.90 118.33 113.71 1wxs n VAL 4 Ca -0.17 -0.87 -0.22 0.00 -2.04 0.00 0.00 64.34 61.04 1wxs n VAL 4 Cb 0.60 0.57 0.08 0.00 -1.47 0.00 0.00 33.84 33.61 1wxs n VAL 4 CO 0.00 0.00 0.00 -0.44 -2.14 0.00 0.00 176.83 174.25 1wxs s SER 5 N -2.14 4.80 -0.28 -1.34 0.01 -1.26 -1.09 113.70 112.39 1wxs s SER 5 Ca 0.14 -0.36 -0.01 0.00 1.31 0.00 0.00 55.95 57.03 1wxs s SER 5 Cb -0.01 -0.22 0.17 0.00 0.21 0.00 0.00 66.02 66.17 1wxs s SER 5 CO 0.10 -1.52 0.54 0.12 0.41 0.00 0.00 173.24 172.89 1wxs s PHE 6 N -2.91 -1.40 -0.29 2.43 2.19 0.81 -4.58 117.98 114.24 1wxs s PHE 6 Ca 0.62 1.43 -0.24 0.00 0.33 0.00 0.00 56.93 59.08 1wxs s PHE 6 Cb -0.07 0.40 -0.00 0.00 -1.31 0.00 0.00 43.02 42.04 1wxs s PHE 6 CO 0.41 -0.85 0.81 0.15 1.83 0.00 0.00 175.22 177.57 1wxs s LYS 7 N 2.77 4.02 -0.43 10.12 1.02 -0.03 -0.10 119.74 137.11 1wxs s LYS 7 Ca 0.18 0.69 0.02 0.00 0.02 0.00 0.00 55.97 56.88 1wxs s LYS 7 Cb -0.15 -3.71 0.12 0.00 -0.52 0.00 0.00 37.83 33.58 1wxs s LYS 7 CO -0.20 -0.64 0.20 0.42 -0.92 0.00 0.00 175.35 174.20 1wxs s ILE 8 N 2.95 1.79 -0.03 2.17 1.09 0.97 -0.39 121.20 129.75 1wxs s ILE 8 Ca 0.33 -2.59 -0.23 0.00 -1.10 0.00 0.00 60.65 57.06 1wxs s ILE 8 Cb -0.14 -2.27 -0.04 0.00 -1.06 0.00 0.00 42.46 38.94 1wxs s ILE 8 CO 0.11 -0.80 0.70 0.42 -0.10 0.00 0.00 174.94 175.28 1wxs s THR 9 N 0.42 4.95 -2.65 2.92 -4.23 0.14 -4.04 115.64 113.14 1wxs s THR 9 Ca 0.15 1.46 0.25 0.00 -1.18 0.00 0.00 61.69 62.37 1wxs s THR 9 Cb -0.23 -4.04 0.38 0.00 1.34 0.00 0.00 72.50 69.95 1wxs s THR 9 CO -0.04 0.31 1.48 0.00 -0.54 0.00 0.00 174.62 175.83 1wxs n LEU 10 N 3.37 2.38 0.00 4.79 -0.00 -1.26 -1.37 117.00 124.90 1wxs n LEU 10 Ca -0.02 -0.86 0.00 0.00 -0.00 0.00 0.00 56.01 55.12 1wxs n LEU 10 Cb 0.51 -0.05 0.00 0.00 -0.00 0.00 0.00 43.42 43.88 1wxs n LEU 10 CO 0.46 0.43 0.00 1.07 -0.00 0.00 0.00 177.39 179.36 1wxs n THR 11 N 0.83 0.00 -3.89 1.47 5.66 -1.26 -4.83 114.28 112.26 1wxs n THR 11 Ca 0.17 0.00 -0.25 0.00 -3.05 0.00 0.00 64.05 60.92 1wxs n THR 11 Cb 0.48 0.00 -0.01 0.00 -1.55 0.00 0.00 70.33 69.25 1wxs n THR 11 CO 0.00 0.00 0.00 -1.54 -3.05 0.00 0.00 175.07 170.48 1wxs n SER 12 N -0.40 -0.55 -4.48 1.09 3.41 -1.26 -4.87 113.62 106.56 1wxs n SER 12 Ca 0.00 -0.97 -0.36 0.00 -0.26 0.00 0.00 58.87 57.28 1wxs n SER 12 Cb 0.00 -3.27 0.07 0.00 -0.26 0.00 0.00 64.21 60.75 1wxs n SER 12 CO 0.00 0.00 0.00 -0.90 -0.16 0.00 0.00 175.04 173.98 1wxs n ASP 13 N -3.00 -1.06 -4.77 4.04 5.75 -1.26 -4.93 116.55 111.32 1wxs n ASP 13 Ca -0.31 0.60 -0.35 0.00 -0.01 0.00 0.00 54.79 54.72 1wxs n ASP 13 Cb 0.68 -1.23 -0.00 0.00 -1.03 0.00 0.00 41.12 39.54 1wxs n ASP 13 CO 0.00 0.00 0.00 -2.16 -0.11 0.00 0.00 177.20 174.93 1wxs s PRO 14 N -2.79 3.44 -1.43 0.11 0.04 -1.26 -3.53 135.00 129.58 1wxs s PRO 14 Ca 0.66 1.65 -0.07 0.00 0.04 0.00 0.00 61.00 63.27 1wxs s PRO 14 Cb -0.35 -2.09 0.04 0.00 0.04 0.00 0.00 34.50 32.14 1wxs s PRO 14 CO 0.57 -0.79 0.84 -2.13 0.04 0.00 0.00 177.00 175.54 1wxs n ARG 15 N -1.13 -5.24 -3.47 4.56 0.63 -1.26 -4.96 116.66 105.79 1wxs n ARG 15 Ca 0.11 0.61 -0.10 0.00 -0.92 0.00 0.00 57.85 57.54 1wxs n ARG 15 Cb 0.50 -5.33 -0.02 0.00 0.45 0.00 0.00 32.46 28.06 1wxs n ARG 15 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1wxs s LEU 16 N -7.01 -0.47 0.00 6.15 1.02 -1.23 -5.18 118.68 111.96 1wxs s LEU 16 Ca 0.35 -0.01 -0.02 0.00 0.02 0.00 0.00 54.13 54.47 1wxs s LEU 16 Cb -0.17 2.34 0.03 0.00 0.02 0.00 0.00 46.19 48.40 1wxs s LEU 16 CO 0.82 -0.82 0.09 -0.81 0.02 0.00 0.00 176.35 175.65 1wxs n PRO 17 N -0.32 -1.22 -3.31 1.29 -0.04 -1.26 -4.78 135.00 125.36 1wxs n PRO 17 Ca -0.13 -0.14 -0.11 0.00 -0.04 0.00 0.00 63.50 63.07 1wxs n PRO 17 Cb 0.63 -0.13 -0.04 0.00 -0.04 0.00 0.00 33.50 33.92 1wxs n PRO 17 CO 0.00 0.00 0.00 2.48 -0.04 0.00 0.00 175.50 177.94 1wxs n TYR 18 N -2.72 -0.62 -3.79 0.54 0.18 -1.26 -4.54 117.16 104.95 1wxs n TYR 18 Ca 0.01 -1.68 -0.36 0.00 1.88 0.00 0.00 57.90 57.75 1wxs n TYR 18 Cb 0.05 0.22 -0.11 0.00 -0.38 0.00 0.00 39.34 39.11 1wxs n TYR 18 CO 0.00 0.00 0.00 0.15 -2.08 0.00 0.00 176.86 174.93 1wxs s LYS 19 N -2.76 3.84 -0.04 -3.48 3.01 -1.26 -5.04 119.74 114.01 1wxs s LYS 19 Ca 0.23 -0.39 -0.01 0.00 -1.01 0.00 0.00 55.97 54.79 1wxs s LYS 19 Cb 0.01 -3.38 0.03 0.00 -1.01 0.00 0.00 37.83 33.48 1wxs s LYS 19 CO 0.16 -0.04 0.02 0.54 0.51 0.00 0.00 175.35 176.54 1wxs s VAL 20 N 1.26 0.13 0.09 3.17 0.11 -1.26 -0.02 120.40 123.88 1wxs s VAL 20 Ca 0.05 0.21 0.08 0.00 -2.93 0.00 0.00 61.98 59.40 1wxs s VAL 20 Cb -0.14 -0.29 -0.03 0.00 -1.53 0.00 0.00 36.38 34.38 1wxs s VAL 20 CO 0.05 0.18 -0.22 -0.76 -3.33 0.00 0.00 175.10 171.02 1wxs s LEU 21 N 1.62 2.27 0.17 2.54 1.43 0.85 -4.93 118.68 122.63 1wxs s LEU 21 Ca -0.01 -0.66 -0.19 0.00 -1.03 0.00 0.00 54.13 52.24 1wxs s LEU 21 Cb -0.13 -0.97 -0.08 0.00 0.03 0.00 0.00 46.19 45.05 1wxs s LEU 21 CO -0.03 0.11 0.66 -0.94 0.23 0.00 0.00 176.35 176.38 1wxs s SER 22 N -1.75 7.06 -0.13 2.29 1.04 -1.26 -0.13 113.70 120.81 1wxs s SER 22 Ca 0.08 1.34 -0.09 0.00 0.48 0.00 0.00 55.95 57.77 1wxs s SER 22 Cb -0.10 -2.39 0.05 0.00 0.10 0.00 0.00 66.02 63.68 1wxs s SER 22 CO 0.04 0.12 0.33 -0.69 0.98 0.00 0.00 173.24 174.02 1wxs s VAL 23 N -1.37 -0.02 1.26 5.02 1.01 -0.25 -4.86 120.40 121.19 1wxs s VAL 23 Ca 0.38 0.08 -0.21 0.00 0.00 0.00 0.00 61.98 62.23 1wxs s VAL 23 Cb -0.18 -0.49 0.31 0.00 0.00 0.00 0.00 36.38 36.03 1wxs s VAL 23 CO 0.21 0.03 1.11 -2.16 0.00 0.00 0.00 175.10 174.29 1wxs s PRO 24 N 0.96 -1.68 0.15 2.72 0.04 -1.26 -2.22 135.00 133.71 1wxs s PRO 24 Ca -0.06 -0.21 0.15 0.00 0.04 0.00 0.00 61.00 60.92 1wxs s PRO 24 Cb -0.07 -1.56 -0.07 0.00 0.04 0.00 0.00 34.50 32.85 1wxs s PRO 24 CO -0.07 -3.99 1.10 1.49 0.04 0.00 0.00 177.00 175.57 1wxs h GLU 25 N -2.77 0.00 -2.90 4.56 4.57 -1.47 -3.28 114.58 113.28 1wxs h GLU 25 Ca -0.42 0.00 -0.76 0.00 -1.18 0.00 0.00 59.36 57.00 1wxs h GLU 25 Cb 1.28 0.00 -0.31 0.00 -0.16 0.00 0.00 28.75 29.56 1wxs h GLU 25 CO 0.28 0.43 0.44 -1.13 -1.18 0.00 0.00 179.01 177.84 1wxs n SER 26 N -3.06 5.69 -3.66 1.04 3.41 -1.26 -3.07 113.62 112.70 1wxs n SER 26 Ca -0.05 -3.36 -0.15 0.00 -0.26 0.00 0.00 58.87 55.06 1wxs n SER 26 Cb 0.81 -1.16 -0.08 0.00 -0.26 0.00 0.00 64.21 63.52 1wxs n SER 26 CO 0.00 0.00 0.00 -0.89 -0.16 0.00 0.00 175.04 173.99 1wxs s THR 27 N -2.46 0.03 -0.39 6.66 2.01 -1.26 -4.88 115.64 115.35 1wxs s THR 27 Ca 0.32 -0.23 -0.28 0.00 0.31 0.00 0.00 61.69 61.82 1wxs s THR 27 Cb 0.04 -0.77 -0.01 0.00 0.01 0.00 0.00 72.50 71.77 1wxs s THR 27 CO 0.05 -0.12 1.72 -2.16 -0.69 0.00 0.00 174.62 173.41 1wxs s PRO 28 N -1.03 3.29 0.11 4.92 0.04 -1.26 -0.05 135.00 141.02 1wxs s PRO 28 Ca -0.11 1.20 -0.28 0.00 0.04 0.00 0.00 61.00 61.85 1wxs s PRO 28 Cb -0.03 -4.19 -0.08 0.00 0.04 0.00 0.00 34.50 30.24 1wxs s PRO 28 CO 0.06 -1.92 1.62 0.35 0.04 0.00 0.00 177.00 177.15 1wxs h PHE 29 N 12.69 -0.86 -0.17 0.56 3.57 -1.85 -1.30 116.94 129.58 1wxs h PHE 29 Ca -0.31 0.02 0.05 0.00 3.53 0.00 0.00 57.97 61.26 1wxs h PHE 29 Cb 1.15 0.36 -0.07 0.00 2.79 0.00 0.00 35.95 40.19 1wxs h PHE 29 CO 0.97 -0.42 -0.34 1.15 -2.23 0.00 0.00 178.31 177.44 1wxs h THR 30 N -0.54 0.26 0.02 4.41 2.02 -1.84 0.21 112.91 117.44 1wxs h THR 30 Ca 0.03 0.00 0.02 0.00 0.77 0.00 0.00 66.41 67.23 1wxs h THR 30 Cb 0.57 0.26 -0.05 0.00 -1.74 0.00 0.00 68.15 67.19 1wxs h THR 30 CO -0.18 0.00 -0.47 0.00 0.37 0.00 0.00 175.52 175.24 1wxs h ALA 31 N 0.42 -0.91 -0.87 6.16 0.00 -1.88 -0.82 119.26 121.37 1wxs h ALA 31 Ca 0.10 -0.08 0.16 0.00 0.00 0.00 0.00 54.91 55.09 1wxs h ALA 31 Cb 0.56 0.89 -0.07 0.00 0.00 0.00 0.00 17.79 19.17 1wxs h ALA 31 CO -0.39 -1.04 0.56 0.28 0.00 0.00 0.00 179.25 178.67 1wxs h VAL 32 N -0.61 0.79 0.11 0.00 2.07 -0.96 0.27 116.25 117.93 1wxs h VAL 32 Ca 0.01 -0.20 -0.01 0.00 0.82 0.00 0.00 66.70 67.32 1wxs h VAL 32 Cb 0.64 0.16 0.00 0.00 -1.52 0.00 0.00 31.29 30.57 1wxs h VAL 32 CO -0.30 0.11 -0.06 0.25 0.02 0.00 0.00 177.57 177.58 1wxs h LEU 33 N 0.58 -0.15 -2.05 2.57 7.12 0.75 -1.41 115.31 122.73 1wxs h LEU 33 Ca 0.44 0.01 0.01 0.00 0.13 0.00 0.00 57.88 58.47 1wxs h LEU 33 Cb 0.84 0.04 -0.00 0.00 -0.53 0.00 0.00 40.66 41.01 1wxs h LEU 33 CO -0.19 -0.10 0.02 0.07 -0.13 0.00 0.00 178.44 178.12 1wxs h LYS 34 N -0.16 0.00 0.72 1.25 2.10 -1.07 0.26 116.57 119.68 1wxs h LYS 34 Ca -0.01 0.00 -0.03 0.00 -2.00 0.00 0.00 60.65 58.60 1wxs h LYS 34 Cb 0.12 0.00 -0.00 0.00 -0.90 0.00 0.00 32.23 31.45 1wxs h LYS 34 CO 0.02 0.00 -0.42 0.35 -2.00 0.00 0.00 179.45 177.39 1wxs h PHE 35 N 0.00 -1.13 -0.07 0.07 3.57 -0.28 0.25 116.94 119.35 1wxs h PHE 35 Ca 0.01 -0.01 -0.12 0.00 3.53 0.00 0.00 57.97 61.38 1wxs h PHE 35 Cb 0.06 0.40 0.01 0.00 2.79 0.00 0.00 35.95 39.20 1wxs h PHE 35 CO 0.00 -0.64 -0.43 0.00 -2.23 0.00 0.00 178.31 175.01 1wxs h ALA 36 N -1.31 0.15 -0.96 2.41 0.00 -1.07 -3.23 119.26 115.24 1wxs h ALA 36 Ca -0.10 -0.48 0.17 0.00 0.00 0.00 0.00 54.91 54.50 1wxs h ALA 36 Cb 0.85 -0.00 -0.09 0.00 0.00 0.00 0.00 17.79 18.55 1wxs h ALA 36 CO 0.11 0.29 0.61 0.00 0.00 0.00 0.00 179.25 180.25 1wxs h ALA 37 N 0.43 1.77 -0.83 0.00 0.00 -0.53 0.11 119.26 120.21 1wxs h ALA 37 Ca -0.03 0.04 0.18 0.00 0.00 0.00 0.00 54.91 55.10 1wxs h ALA 37 Cb 1.09 -0.11 -0.06 0.00 0.00 0.00 0.00 17.79 18.71 1wxs h ALA 37 CO 0.09 -0.08 0.56 1.49 0.00 0.00 0.00 179.25 181.31 1wxs h GLU 38 N 0.74 0.36 0.00 0.00 4.81 -0.95 0.29 114.58 119.82 1wxs h GLU 38 Ca 0.52 -0.02 0.00 0.00 -0.13 0.00 0.00 59.36 59.72 1wxs h GLU 38 Cb 0.83 -0.08 0.00 0.00 0.63 0.00 0.00 28.75 30.12 1wxs h GLU 38 CO -0.28 0.24 -0.88 -1.91 -0.73 0.00 0.00 179.01 175.44 1wxs n GLU 39 N -4.48 0.44 -0.16 1.92 2.13 0.31 -3.75 120.64 117.06 1wxs n GLU 39 Ca 0.17 0.09 0.06 0.00 0.66 0.00 0.00 57.16 58.13 1wxs n GLU 39 Cb 0.64 -1.74 0.16 0.00 0.27 0.00 0.00 31.44 30.78 1wxs n GLU 39 CO 0.00 0.00 0.00 1.19 -0.41 0.00 0.00 177.13 177.91 1wxs n PHE 40 N -2.35 0.42 -2.19 4.31 3.72 0.89 -4.88 117.46 117.37 1wxs n PHE 40 Ca 0.01 -0.21 -0.17 0.00 -0.05 0.00 0.00 57.45 57.04 1wxs n PHE 40 Cb 0.49 0.00 -0.02 0.00 -0.94 0.00 0.00 39.48 39.01 1wxs n PHE 40 CO 0.00 0.00 0.00 1.17 -0.05 0.00 0.00 176.76 177.88 1wxs n LYS 41 N 0.44 -1.31 -3.90 -1.08 4.81 -0.83 -4.94 118.16 111.34 1wxs n LYS 41 Ca 0.11 0.86 -0.27 0.00 -0.87 0.00 0.00 58.31 58.14 1wxs n LYS 41 Cb 0.28 -5.26 -0.17 0.00 0.02 0.00 0.00 35.03 29.90 1wxs n LYS 41 CO 0.00 0.00 0.00 0.14 1.17 0.00 0.00 177.40 178.71 1wxs s VAL 42 N -2.81 1.04 0.64 3.15 -7.23 -0.54 -5.05 120.40 109.61 1wxs s VAL 42 Ca 0.00 -0.33 -0.15 0.00 -1.81 0.00 0.00 61.98 59.68 1wxs s VAL 42 Cb 0.00 -1.08 -0.01 0.00 0.56 0.00 0.00 36.38 35.85 1wxs s VAL 42 CO 0.00 0.34 1.11 -2.16 -0.31 0.00 0.00 175.10 174.08 1wxs s PRO 43 N 1.70 2.88 -0.02 4.82 0.04 -1.26 -3.67 135.00 139.49 1wxs s PRO 43 Ca 0.05 1.41 0.12 0.00 0.04 0.00 0.00 61.00 62.61 1wxs s PRO 43 Cb -0.13 -1.96 -0.19 0.00 0.04 0.00 0.00 34.50 32.26 1wxs s PRO 43 CO -0.08 -1.19 0.26 0.00 0.04 0.00 0.00 177.00 176.03 1wxs n ALA 44 N -2.28 2.43 -0.12 8.56 0.00 -1.26 -4.19 120.51 123.64 1wxs n ALA 44 Ca 0.10 -0.30 -0.26 0.00 0.00 0.00 0.00 53.44 52.98 1wxs n ALA 44 Cb 0.52 -0.40 -0.10 0.00 0.00 0.00 0.00 19.45 19.46 1wxs n ALA 44 CO 0.00 0.00 0.00 0.00 0.00 0.00 0.00 177.50 177.50 1wxs n ALA 45 N -1.94 1.02 0.32 0.00 0.00 -1.26 -4.67 120.51 113.98 1wxs n ALA 45 Ca -0.03 -0.85 -0.13 0.00 0.00 0.00 0.00 53.44 52.43 1wxs n ALA 45 Cb 0.34 -0.13 -0.06 0.00 0.00 0.00 0.00 19.45 19.59 1wxs n ALA 45 CO 0.00 0.00 0.00 1.79 0.00 0.00 0.00 177.50 179.29 1wxs h THR 46 N -1.00 0.00 -3.67 0.00 1.35 -2.00 -3.45 112.91 104.13 1wxs h THR 46 Ca -0.54 -0.30 -0.46 0.00 -0.55 0.00 0.00 66.41 64.56 1wxs h THR 46 Cb 1.46 0.00 0.09 0.00 -1.73 0.00 0.00 68.15 67.98 1wxs h THR 46 CO -0.33 0.00 0.25 -0.94 -0.25 0.00 0.00 175.52 174.26 1wxs s SER 47 N -4.32 4.50 0.39 5.36 1.04 -1.26 -4.63 113.70 114.78 1wxs s SER 47 Ca -0.12 0.36 0.05 0.00 0.48 0.00 0.00 55.95 56.72 1wxs s SER 47 Cb 0.01 -0.88 -0.07 0.00 0.10 0.00 0.00 66.02 65.18 1wxs s SER 47 CO 0.37 -1.81 0.03 0.00 0.98 0.00 0.00 173.24 172.81 1wxs s ALA 48 N -3.35 2.95 0.06 5.32 0.00 -0.57 -4.54 121.76 121.62 1wxs s ALA 48 Ca 0.63 -2.06 0.09 0.00 0.00 0.00 0.00 51.96 50.61 1wxs s ALA 48 Cb -0.09 0.35 -0.03 0.00 0.00 0.00 0.00 23.12 23.35 1wxs s ALA 48 CO 0.46 -0.18 -0.25 0.96 0.00 0.00 0.00 175.76 176.75 1wxs s ILE 49 N -2.94 2.00 0.02 0.00 -4.36 -1.26 -1.39 121.20 113.26 1wxs s ILE 49 Ca 0.33 -1.38 -0.04 0.00 -0.26 0.00 0.00 60.65 59.30 1wxs s ILE 49 Cb 0.09 -1.72 -0.01 0.00 1.25 0.00 0.00 42.46 42.06 1wxs s ILE 49 CO 0.16 0.27 0.06 0.27 0.24 0.00 0.00 174.94 175.95 1wxs s ILE 50 N -0.84 0.11 1.17 8.37 -4.36 0.15 -3.88 121.20 121.92 1wxs s ILE 50 Ca 0.10 -0.88 -0.18 0.00 -0.26 0.00 0.00 60.65 59.44 1wxs s ILE 50 Cb -0.10 -0.48 0.27 0.00 1.25 0.00 0.00 42.46 43.40 1wxs s ILE 50 CO 0.02 -0.48 1.10 0.42 0.24 0.00 0.00 174.94 176.24 1wxs s THR 51 N -1.70 1.67 0.56 8.37 -4.23 -1.20 -0.23 115.64 118.87 1wxs s THR 51 Ca -0.13 0.00 0.28 0.00 -1.18 0.00 0.00 61.69 60.66 1wxs s THR 51 Cb -0.07 -2.47 0.40 0.00 1.34 0.00 0.00 72.50 71.71 1wxs s THR 51 CO -0.01 0.00 1.96 -1.13 -0.54 0.00 0.00 174.62 174.90 1wxs h ASN 52 N -2.49 0.00 0.86 3.99 -1.24 -1.92 0.23 115.58 115.02 1wxs h ASN 52 Ca -0.47 0.00 -0.23 0.00 0.71 0.00 0.00 56.30 56.31 1wxs h ASN 52 Cb 1.30 0.00 -0.02 0.00 0.73 0.00 0.00 38.32 40.33 1wxs h ASN 52 CO 0.39 0.00 -1.13 0.44 -1.29 0.00 0.00 177.43 175.84 1wxs h ASP 53 N 0.00 0.09 -0.07 1.15 3.32 -1.90 -3.49 116.42 115.52 1wxs h ASP 53 Ca 0.25 -0.11 0.00 0.00 0.02 0.00 0.00 57.03 57.20 1wxs h ASP 53 Cb 1.12 -0.03 0.00 0.00 0.22 0.00 0.00 39.33 40.64 1wxs h ASP 53 CO -0.00 1.08 0.00 0.61 -1.72 0.00 0.00 179.24 179.21 1wxs n GLY 54 N 1.42 0.82 2.98 2.75 0.00 0.81 -5.14 105.19 108.82 1wxs n GLY 54 Ca -0.04 -0.75 -0.11 0.00 0.00 0.00 0.00 46.02 45.13 1wxs n GLY 54 CO 0.00 0.00 0.00 -0.42 0.00 0.00 0.00 173.32 172.90 1wxs s ILE 55 N -2.02 0.23 1.06 -0.61 1.01 -1.26 -4.87 121.20 114.74 1wxs s ILE 55 Ca 0.00 -0.75 -0.17 0.00 0.00 0.00 0.00 60.65 59.73 1wxs s ILE 55 Cb 0.00 -0.32 0.08 0.00 0.01 0.00 0.00 42.46 42.23 1wxs s ILE 55 CO 0.00 -0.34 0.13 0.61 0.00 0.00 0.00 174.94 175.34 1wxs n GLY 56 N 1.91 -2.35 3.32 6.18 0.00 -1.26 -3.25 105.19 109.73 1wxs n GLY 56 Ca -0.21 -0.77 -0.19 0.00 0.00 0.00 0.00 46.02 44.85 1wxs n GLY 56 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1wxs s ILE 57 N -2.29 1.66 -0.70 -0.61 2.07 -1.25 -4.81 121.20 115.27 1wxs s ILE 57 Ca 0.56 -2.05 -0.11 0.00 -1.41 0.00 0.00 60.65 57.64 1wxs s ILE 57 Cb -0.15 -1.90 0.18 0.00 0.13 0.00 0.00 42.46 40.72 1wxs s ILE 57 CO 0.67 -0.50 0.61 0.20 -1.91 0.00 0.00 174.94 174.00 1wxs s ASN 58 N -3.01 6.20 0.11 4.50 0.01 -1.26 -4.89 114.94 116.61 1wxs s ASN 58 Ca 0.18 -2.52 0.18 0.00 -0.71 0.00 0.00 52.86 49.99 1wxs s ASN 58 Cb -0.02 -2.10 0.77 0.00 0.41 0.00 0.00 41.25 40.30 1wxs s ASN 58 CO 0.06 -0.58 1.56 -0.81 -1.51 0.00 0.00 177.10 175.83 1wxs n PRO 59 N 4.13 0.08 -2.51 -0.60 -0.04 -1.26 -3.97 135.00 130.84 1wxs n PRO 59 Ca 0.06 0.33 -0.42 0.00 -0.04 0.00 0.00 63.50 63.43 1wxs n PRO 59 Cb 0.43 -1.66 0.01 0.00 -0.04 0.00 0.00 33.50 32.24 1wxs n PRO 59 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wxs n ALA 60 N -1.62 5.58 -3.76 0.55 0.00 -1.26 -4.23 120.51 115.77 1wxs n ALA 60 Ca 0.03 -4.46 0.13 0.00 0.00 0.00 0.00 53.44 49.14 1wxs n ALA 60 Cb 0.19 -2.70 0.01 0.00 0.00 0.00 0.00 19.45 16.95 1wxs n ALA 60 CO 0.00 0.00 0.00 1.04 0.00 0.00 0.00 177.50 178.54 1wxs n GLN 61 N 2.48 0.15 -2.75 0.00 6.02 -1.25 -5.12 117.38 116.90 1wxs n GLN 61 Ca 0.39 -0.60 -0.31 0.00 -0.01 0.00 0.00 57.00 56.47 1wxs n GLN 61 Cb 0.33 0.98 -0.04 0.00 1.02 0.00 0.00 30.24 32.53 1wxs n GLN 61 CO 0.00 0.00 0.00 0.99 -1.01 0.00 0.00 177.06 177.04 1wxs s THR 62 N -2.05 4.68 0.14 5.09 2.01 -1.26 -3.80 115.64 120.45 1wxs s THR 62 Ca 0.23 0.87 -0.24 0.00 0.31 0.00 0.00 61.69 62.86 1wxs s THR 62 Cb -0.01 -3.71 0.00 0.00 0.01 0.00 0.00 72.50 68.80 1wxs s THR 62 CO -0.00 -0.52 1.62 0.00 -0.69 0.00 0.00 174.62 175.03 1wxs h ALA 63 N 1.31 -0.25 -0.78 7.40 0.00 -0.61 0.16 119.26 126.48 1wxs h ALA 63 Ca -0.47 0.05 0.14 0.00 0.00 0.00 0.00 54.91 54.62 1wxs h ALA 63 Cb 1.18 0.54 -0.09 0.00 0.00 0.00 0.00 17.79 19.43 1wxs h ALA 63 CO 0.63 -0.73 0.35 0.78 0.00 0.00 0.00 179.25 180.28 1wxs h GLY 64 N -0.32 1.21 0.82 0.00 0.00 -1.60 0.30 103.07 103.48 1wxs h GLY 64 Ca 0.11 -0.19 -0.02 0.00 0.00 0.00 0.00 47.33 47.24 1wxs h GLY 64 CO -0.36 -0.06 0.03 3.43 0.00 0.00 0.00 176.54 179.58 1wxs h ASN 65 N 0.52 0.22 0.66 0.19 2.35 -1.57 -0.75 115.58 117.19 1wxs h ASN 65 Ca 0.42 -0.24 -0.00 0.00 -0.55 0.00 0.00 56.30 55.93 1wxs h ASN 65 Cb 0.61 -0.06 -0.00 0.00 0.05 0.00 0.00 38.32 38.92 1wxs h ASN 65 CO -0.38 0.41 -0.01 0.58 -1.65 0.00 0.00 177.43 176.37 1wxs h VAL 66 N 0.02 0.05 0.20 2.81 2.07 -0.18 0.26 116.25 121.48 1wxs h VAL 66 Ca 0.04 -0.37 -0.31 0.00 0.82 0.00 0.00 66.70 66.88 1wxs h VAL 66 Cb 0.28 1.35 0.02 0.00 -1.52 0.00 0.00 31.29 31.42 1wxs h VAL 66 CO 0.00 0.01 -1.44 0.15 0.02 0.00 0.00 177.57 176.32 1wxs h PHE 67 N 0.00 0.76 0.22 1.57 3.04 -0.02 -3.31 116.94 119.20 1wxs h PHE 67 Ca -0.00 -0.55 -0.33 0.00 3.98 0.00 0.00 57.97 61.07 1wxs h PHE 67 Cb 0.35 -0.03 0.04 0.00 2.56 0.00 0.00 35.95 38.86 1wxs h PHE 67 CO 0.00 1.56 -1.42 1.25 -2.02 0.00 0.00 178.31 177.67 1wxs h LEU 68 N -0.02 0.84 -1.99 0.59 5.85 -0.88 0.26 115.31 119.95 1wxs h LEU 68 Ca -0.27 -0.87 0.22 0.00 0.84 0.00 0.00 57.88 57.81 1wxs h LEU 68 Cb 2.00 -0.27 -0.03 0.00 0.37 0.00 0.00 40.66 42.73 1wxs h LEU 68 CO 0.20 1.67 0.57 0.50 -0.34 0.00 0.00 178.44 181.04 1wxs h LYS 69 N 0.17 0.00 0.00 1.25 3.64 -0.65 -3.30 116.57 117.68 1wxs h LYS 69 Ca -0.24 0.00 0.00 0.00 -1.27 0.00 0.00 60.65 59.14 1wxs h LYS 69 Cb 2.11 0.00 0.00 0.00 -0.41 0.00 0.00 32.23 33.93 1wxs h LYS 69 CO 0.27 0.00 -0.17 0.72 -2.27 0.00 0.00 179.45 177.99 1wxs n HIS 70 N -4.25 0.00 0.00 1.91 8.25 -1.23 -5.09 115.22 114.81 1wxs n HIS 70 Ca 0.16 0.00 0.00 0.00 -0.26 0.00 0.00 57.72 57.62 1wxs n HIS 70 Cb 0.86 -0.09 0.00 0.00 1.12 0.00 0.00 29.99 31.88 1wxs n HIS 70 CO 0.00 0.00 0.00 0.41 0.64 0.00 0.00 176.34 177.39 1wxs n GLY 71 N 2.63 -1.78 0.00 -1.41 0.00 0.90 -5.01 105.19 100.51 1wxs n GLY 71 Ca -0.02 0.64 0.00 0.00 0.00 0.00 0.00 46.02 46.63 1wxs n GLY 71 CO 0.00 0.00 0.00 -1.26 0.00 0.00 0.00 173.32 172.06 1wxs n SER 72 N 0.00 0.00 -4.71 1.61 2.88 -1.25 -4.36 113.62 107.80 1wxs n SER 72 Ca 0.00 0.00 -0.39 0.00 -1.33 0.00 0.00 58.87 57.15 1wxs n SER 72 Cb 0.00 0.00 -0.05 0.00 -0.75 0.00 0.00 64.21 63.41 1wxs n SER 72 CO 0.00 0.00 0.00 -0.70 -1.23 0.00 0.00 175.04 173.11 1wxs s GLU 73 N -0.93 4.37 -0.06 -1.46 2.12 -1.26 -0.85 118.70 120.64 1wxs s GLU 73 Ca 0.00 0.74 -0.08 0.00 0.36 0.00 0.00 54.97 55.99 1wxs s GLU 73 Cb 0.00 -3.47 0.02 0.00 0.26 0.00 0.00 34.13 30.94 1wxs s GLU 73 CO 0.00 0.02 0.21 -0.48 -0.54 0.00 0.00 175.26 174.47 1wxs s LEU 74 N 1.00 1.21 0.07 2.70 0.05 0.48 -3.18 118.68 121.01 1wxs s LEU 74 Ca 0.33 0.26 0.09 0.00 0.05 0.00 0.00 54.13 54.86 1wxs s LEU 74 Cb -0.17 0.79 -0.03 0.00 -2.05 0.00 0.00 46.19 44.73 1wxs s LEU 74 CO 0.15 -0.18 -0.23 0.00 -0.55 0.00 0.00 176.35 175.54 1wxs s ARG 75 N -0.36 1.43 -0.07 1.48 1.70 0.68 -0.68 118.95 123.12 1wxs s ARG 75 Ca -0.05 -1.09 -0.00 0.00 -0.47 0.00 0.00 55.73 54.12 1wxs s ARG 75 Cb -0.03 -1.66 -0.03 0.00 -0.57 0.00 0.00 34.95 32.66 1wxs s ARG 75 CO 0.01 0.41 -0.03 -1.50 -1.08 0.00 0.00 175.30 173.11 1wxs s ILE 76 N -0.92 3.99 0.10 4.99 2.07 -0.47 -0.67 121.20 130.29 1wxs s ILE 76 Ca 0.09 -0.40 -0.25 0.00 -1.41 0.00 0.00 60.65 58.68 1wxs s ILE 76 Cb -0.10 -2.67 0.08 0.00 0.13 0.00 0.00 42.46 39.91 1wxs s ILE 76 CO 0.03 0.58 0.67 0.27 -1.91 0.00 0.00 174.94 174.58 1wxs s ILE 77 N -0.87 0.00 0.46 2.00 -4.36 -0.49 -4.62 121.20 113.33 1wxs s ILE 77 Ca 0.13 0.00 -0.23 0.00 -0.26 0.00 0.00 60.65 60.30 1wxs s ILE 77 Cb -0.11 -1.00 -0.07 0.00 1.25 0.00 0.00 42.46 42.52 1wxs s ILE 77 CO 0.03 0.00 1.16 -2.16 0.24 0.00 0.00 174.94 174.20 1wxs s PRO 78 N -3.26 3.77 -0.11 0.37 0.04 -1.26 -1.52 135.00 133.03 1wxs s PRO 78 Ca 0.00 1.76 0.04 0.00 0.04 0.00 0.00 61.00 62.84 1wxs s PRO 78 Cb -0.01 -2.41 -0.24 0.00 0.04 0.00 0.00 34.50 31.88 1wxs s PRO 78 CO -0.09 -0.53 0.41 -2.13 0.04 0.00 0.00 177.00 174.70 1wxs n ARG 79 N -0.48 0.69 -2.99 4.56 0.63 -1.26 -4.83 116.66 112.99 1wxs n ARG 79 Ca 0.07 0.25 0.02 0.00 -0.92 0.00 0.00 57.85 57.26 1wxs n ARG 79 Cb 0.48 -1.71 -0.00 0.00 0.45 0.00 0.00 32.46 31.68 1wxs n ARG 79 CO 0.00 0.00 0.00 -0.51 -2.51 0.00 0.00 177.63 174.61 1wxs s ASP 80 N -6.49 -0.91 0.30 6.15 1.01 -1.26 -5.05 116.67 110.43 1wxs s ASP 80 Ca -0.15 -0.43 0.00 0.00 0.71 0.00 0.00 52.55 52.68 1wxs s ASP 80 Cb 0.07 1.18 0.00 0.00 1.01 0.00 0.00 42.92 45.19 1wxs s ASP 80 CO 0.78 -0.10 0.00 -1.14 0.21 0.00 0.00 175.17 174.92 1wxs n ARG 81 N 4.10 0.00 -0.42 8.23 0.63 -1.26 -5.12 116.66 122.82 1wxs n ARG 81 Ca 0.08 0.00 -0.28 0.00 -0.92 0.00 0.00 57.85 56.73 1wxs n ARG 81 Cb 0.60 0.00 0.24 0.00 0.45 0.00 0.00 32.46 33.76 1wxs n ARG 81 CO 0.00 0.00 0.00 1.33 -2.51 0.00 0.00 177.63 176.45 1wxs n VAL 82 N -3.29 0.00 0.00 5.15 0.24 -1.26 -5.23 118.33 113.94 1wxs n VAL 82 Ca 0.00 -0.23 0.00 0.00 -2.04 0.00 0.00 64.34 62.07 1wxs n VAL 82 Cb 0.00 -0.85 0.00 0.00 -1.47 0.00 0.00 33.84 31.52 1wxs n VAL 82 CO 0.00 0.00 0.00 0.61 -2.14 0.00 0.00 176.83 175.30