#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 4.40 0.25 1.61 0.04 -1.26 -5.04 135.00 134.99 1wxs s PRO -3 Ca 0.00 2.04 0.06 0.00 0.04 0.00 0.00 61.00 63.15 1wxs s PRO -3 Cb 0.00 -3.19 -0.05 0.00 0.04 0.00 0.00 34.50 31.29 1wxs s PRO -3 CO 0.00 -0.23 -0.08 -0.51 0.04 0.00 0.00 177.00 176.22 1wxs s LEU -2 N -0.19 2.46 0.00 -3.56 1.43 -1.26 -5.11 118.68 112.45 1wxs s LEU -2 Ca 0.56 -1.14 0.00 0.00 -1.03 0.00 0.00 54.13 52.52 1wxs s LEU -2 Cb -0.36 -0.59 0.00 0.00 0.03 0.00 0.00 46.19 45.27 1wxs s LEU -2 CO 0.39 -0.32 0.00 0.61 0.23 0.00 0.00 176.35 177.26 1wxs n GLY -1 N -0.50 0.72 0.07 -3.19 0.00 -1.26 -4.76 105.19 96.28 1wxs n GLY -1 Ca -0.06 -2.08 -0.06 0.00 0.00 0.00 0.00 46.02 43.82 1wxs n GLY -1 CO 0.00 0.00 0.00 1.44 0.00 0.00 0.00 173.32 174.76 1wxs n SER 0 N 0.76 1.73 -2.67 1.61 7.64 -1.26 -4.97 113.62 116.46 1wxs n SER 0 Ca 0.00 0.45 -0.04 0.00 1.01 0.00 0.00 58.87 60.29 1wxs n SER 0 Cb 0.00 -0.78 0.10 0.00 -1.01 0.00 0.00 64.21 62.52 1wxs n SER 0 CO 0.00 0.00 0.00 0.80 -3.01 0.00 0.00 175.04 172.83 1wxs n MET 1 N -4.37 0.32 -3.51 1.43 1.56 -1.26 -5.14 117.12 106.16 1wxs n MET 1 Ca -0.10 -0.94 0.01 0.00 -0.27 0.00 0.00 57.70 56.40 1wxs n MET 1 Cb 0.37 -0.29 -0.05 0.00 2.15 0.00 0.00 33.22 35.40 1wxs n MET 1 CO 0.00 0.00 0.00 -1.12 -0.73 0.00 0.00 175.97 174.12 1wxs s SER 2 N -0.39 -0.37 0.28 6.12 0.01 -1.26 -5.19 113.70 112.90 1wxs s SER 2 Ca 0.19 0.55 0.03 0.00 1.31 0.00 0.00 55.95 58.03 1wxs s SER 2 Cb 0.28 1.28 -0.01 0.00 0.21 0.00 0.00 66.02 67.78 1wxs s SER 2 CO -0.16 -0.08 0.31 0.29 0.41 0.00 0.00 173.24 174.01 1wxs n LYS 3 N 4.08 0.45 -4.13 12.44 5.02 -1.26 -3.73 118.16 131.03 1wxs n LYS 3 Ca -0.14 -2.53 -0.12 0.00 -2.02 0.00 0.00 58.31 53.51 1wxs n LYS 3 Cb 0.55 2.23 -0.08 0.00 -0.02 0.00 0.00 35.03 37.72 1wxs n LYS 3 CO 0.00 0.00 0.00 0.14 -0.52 0.00 0.00 177.40 177.02 1wxs s VAL 4 N -2.94 0.00 0.75 -0.18 -7.23 0.36 -4.77 120.40 106.39 1wxs s VAL 4 Ca 0.29 -1.76 -0.09 0.00 -1.81 0.00 0.00 61.98 58.61 1wxs s VAL 4 Cb 0.00 -2.41 0.07 0.00 0.56 0.00 0.00 36.38 34.60 1wxs s VAL 4 CO 0.20 0.00 1.08 -0.44 -0.31 0.00 0.00 175.10 175.64 1wxs s SER 5 N -3.13 4.68 -0.28 4.85 0.01 -1.26 -1.43 113.70 117.14 1wxs s SER 5 Ca 0.33 0.59 -0.01 0.00 1.31 0.00 0.00 55.95 58.17 1wxs s SER 5 Cb 0.03 -1.18 0.17 0.00 0.21 0.00 0.00 66.02 65.26 1wxs s SER 5 CO 0.13 -1.73 0.53 0.12 0.41 0.00 0.00 173.24 172.70 1wxs s PHE 6 N -3.39 -1.39 -0.29 2.43 5.36 -0.17 -4.52 117.98 116.01 1wxs s PHE 6 Ca 0.61 1.36 -0.05 0.00 -0.96 0.00 0.00 56.93 57.89 1wxs s PHE 6 Cb -0.11 0.36 0.02 0.00 -0.34 0.00 0.00 43.02 42.96 1wxs s PHE 6 CO 0.47 -0.86 0.04 0.21 -1.46 0.00 0.00 175.22 173.62 1wxs s LYS 7 N 2.76 2.89 -0.22 10.12 2.20 0.28 0.11 119.74 137.87 1wxs s LYS 7 Ca 0.17 -0.97 -0.02 0.00 -0.36 0.00 0.00 55.97 54.79 1wxs s LYS 7 Cb -0.15 -3.28 0.01 0.00 -1.51 0.00 0.00 37.83 32.91 1wxs s LYS 7 CO -0.20 -0.48 -0.08 0.42 -0.36 0.00 0.00 175.35 174.64 1wxs s ILE 8 N 1.42 2.93 -0.17 5.43 -1.09 0.63 -1.46 121.20 128.88 1wxs s ILE 8 Ca 0.01 -0.79 -0.00 0.00 -2.23 0.00 0.00 60.65 57.63 1wxs s ILE 8 Cb -0.18 -2.38 0.04 0.00 -1.58 0.00 0.00 42.46 38.37 1wxs s ILE 8 CO 0.01 0.35 -0.05 0.42 -1.23 0.00 0.00 174.94 174.44 1wxs s THR 9 N 1.38 1.13 -2.74 2.92 -4.23 -1.03 -2.60 115.64 110.47 1wxs s THR 9 Ca 0.03 -0.69 0.22 0.00 -1.18 0.00 0.00 61.69 60.08 1wxs s THR 9 Cb -0.15 -1.33 0.18 0.00 1.34 0.00 0.00 72.50 72.55 1wxs s THR 9 CO -0.06 0.09 1.20 0.00 -0.54 0.00 0.00 174.62 175.32 1wxs n LEU 10 N 4.86 2.86 0.00 4.79 -0.00 -1.26 -1.28 117.00 126.97 1wxs n LEU 10 Ca -0.12 -1.02 0.00 0.00 -0.00 0.00 0.00 56.01 54.87 1wxs n LEU 10 Cb 0.47 -0.01 0.00 0.00 -0.00 0.00 0.00 43.42 43.88 1wxs n LEU 10 CO 0.16 0.49 0.00 0.35 -0.00 0.00 0.00 177.39 178.39 1wxs n THR 11 N 1.25 0.00 -1.00 1.47 -2.24 -1.26 -4.85 114.28 107.65 1wxs n THR 11 Ca 0.13 0.00 0.00 0.00 -2.27 0.00 0.00 64.05 61.91 1wxs n THR 11 Cb 0.55 0.00 0.00 0.00 -2.10 0.00 0.00 70.33 68.78 1wxs n THR 11 CO 0.00 0.00 0.00 -0.24 -0.57 0.00 0.00 175.07 174.26 1wxs n SER 12 N 0.00 -4.67 -1.43 3.42 2.88 -1.26 -4.74 113.62 107.81 1wxs n SER 12 Ca 0.00 0.00 0.18 0.00 -1.33 0.00 0.00 58.87 57.72 1wxs n SER 12 Cb 0.00 -2.18 -0.09 0.00 -0.75 0.00 0.00 64.21 61.19 1wxs n SER 12 CO 0.00 0.00 0.00 0.47 -1.23 0.00 0.00 175.04 174.28 1wxs n ASP 13 N -0.56 -7.93 0.12 -3.46 8.00 -1.26 -4.28 116.55 107.18 1wxs n ASP 13 Ca 0.00 1.38 0.11 0.00 0.71 0.00 0.00 54.79 56.99 1wxs n ASP 13 Cb 0.28 -4.88 0.48 0.00 -0.02 0.00 0.00 41.12 36.97 1wxs n ASP 13 CO 0.00 0.00 0.00 -0.81 -0.39 0.00 0.00 177.20 176.00 1wxs n PRO 14 N -4.32 0.18 0.00 -0.24 -0.04 -1.26 -4.48 135.00 124.83 1wxs n PRO 14 Ca -0.09 0.41 0.00 0.00 -0.04 0.00 0.00 63.50 63.79 1wxs n PRO 14 Cb 0.68 -1.84 0.00 0.00 -0.04 0.00 0.00 33.50 32.30 1wxs n PRO 14 CO 0.00 0.00 0.00 -2.13 -0.04 0.00 0.00 175.50 173.33 1wxs n ARG 15 N -2.18 0.00 -0.67 0.54 0.63 -1.26 -5.14 116.66 108.58 1wxs n ARG 15 Ca 0.02 0.00 -0.31 0.00 -0.92 0.00 0.00 57.85 56.64 1wxs n ARG 15 Cb 0.22 -0.03 0.17 0.00 0.45 0.00 0.00 32.46 33.28 1wxs n ARG 15 CO 0.00 0.00 0.00 1.28 -2.51 0.00 0.00 177.63 176.40 1wxs n LEU 16 N -1.63 0.82 -4.69 6.15 4.32 -1.26 -4.98 117.00 115.73 1wxs n LEU 16 Ca 0.00 0.23 -0.29 0.00 -0.02 0.00 0.00 56.01 55.93 1wxs n LEU 16 Cb 0.00 -1.30 0.16 0.00 -1.62 0.00 0.00 43.42 40.66 1wxs n LEU 16 CO 0.00 -2.90 0.65 -2.16 -1.22 0.00 0.00 177.39 171.76 1wxs s PRO 17 N -4.17 0.75 0.36 3.23 0.04 -1.26 -4.33 135.00 129.63 1wxs s PRO 17 Ca 0.63 0.65 -0.03 0.00 0.04 0.00 0.00 61.00 62.30 1wxs s PRO 17 Cb -0.22 -1.76 0.08 0.00 0.04 0.00 0.00 34.50 32.64 1wxs s PRO 17 CO 0.63 -2.55 0.50 2.48 0.04 0.00 0.00 177.00 178.10 1wxs n TYR 18 N -4.07 -3.46 -3.71 0.56 0.18 -1.26 -4.60 117.16 100.81 1wxs n TYR 18 Ca 0.06 -0.70 -0.37 0.00 1.88 0.00 0.00 57.90 58.77 1wxs n TYR 18 Cb 0.56 -0.37 -0.11 0.00 -0.38 0.00 0.00 39.34 39.04 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 -3.84 3.90 -0.04 -3.48 3.01 -1.07 -5.06 119.74 113.16 1wxs s LYS 19 Ca 0.31 -0.35 -0.01 0.00 -1.01 0.00 0.00 55.97 54.91 1wxs s LYS 19 Cb -0.01 -3.48 0.03 0.00 -1.01 0.00 0.00 37.83 33.35 1wxs s LYS 19 CO 0.21 -0.07 0.02 0.54 0.51 0.00 0.00 175.35 176.56 1wxs s VAL 20 N 1.37 0.13 0.33 3.17 0.11 -1.26 -0.27 120.40 123.98 1wxs s VAL 20 Ca 0.06 0.21 0.04 0.00 -2.93 0.00 0.00 61.98 59.36 1wxs s VAL 20 Cb -0.15 -0.30 -0.03 0.00 -1.53 0.00 0.00 36.38 34.37 1wxs s VAL 20 CO 0.06 0.18 0.17 -0.76 -3.33 0.00 0.00 175.10 171.42 1wxs s LEU 21 N 1.62 1.75 0.05 2.54 1.43 0.12 -5.00 118.68 121.19 1wxs s LEU 21 Ca -0.01 -1.60 0.02 0.00 -1.03 0.00 0.00 54.13 51.50 1wxs s LEU 21 Cb -0.13 0.18 -0.04 0.00 0.03 0.00 0.00 46.19 46.24 1wxs s LEU 21 CO -0.03 -0.92 0.06 -0.94 0.23 0.00 0.00 176.35 174.76 1wxs s SER 22 N -3.42 5.48 -0.14 2.29 1.04 -1.26 -1.00 113.70 116.68 1wxs s SER 22 Ca 0.34 0.02 -0.10 0.00 0.48 0.00 0.00 55.95 56.70 1wxs s SER 22 Cb 0.04 -1.48 0.05 0.00 0.10 0.00 0.00 66.02 64.73 1wxs s SER 22 CO 0.18 0.21 0.36 -0.69 0.98 0.00 0.00 173.24 174.29 1wxs s VAL 23 N -1.29 -0.02 1.05 5.02 1.01 -0.51 -4.88 120.40 120.78 1wxs s VAL 23 Ca 0.26 0.07 -0.14 0.00 0.00 0.00 0.00 61.98 62.17 1wxs s VAL 23 Cb -0.12 -0.53 0.21 0.00 0.00 0.00 0.00 36.38 35.95 1wxs s VAL 23 CO 0.18 0.03 1.10 -2.16 0.00 0.00 0.00 175.10 174.24 1wxs s PRO 24 N 0.94 0.02 0.08 2.72 0.04 -1.26 -0.48 135.00 137.05 1wxs s PRO 24 Ca -0.06 0.39 0.13 0.00 0.04 0.00 0.00 61.00 61.50 1wxs s PRO 24 Cb -0.07 -1.70 -0.15 0.00 0.04 0.00 0.00 34.50 32.62 1wxs s PRO 24 CO -0.07 -2.98 0.97 1.49 0.04 0.00 0.00 177.00 176.45 1wxs h GLU 25 N -2.07 0.00 -3.40 4.56 4.81 -1.86 -3.33 114.58 113.29 1wxs h GLU 25 Ca -0.53 0.00 -0.76 0.00 -0.13 0.00 0.00 59.36 57.94 1wxs h GLU 25 Cb 1.33 0.00 -0.16 0.00 0.63 0.00 0.00 28.75 30.55 1wxs h GLU 25 CO 0.54 0.53 2.01 0.43 -0.73 0.00 0.00 179.01 181.79 1wxs n SER 26 N -3.09 5.35 -3.53 1.04 7.64 -1.26 -3.71 113.62 116.06 1wxs n SER 26 Ca -0.08 -3.13 -0.18 0.00 1.01 0.00 0.00 58.87 56.50 1wxs n SER 26 Cb 0.91 -1.46 -0.06 0.00 -1.01 0.00 0.00 64.21 62.59 1wxs n SER 26 CO 0.00 0.00 0.00 0.28 -3.01 0.00 0.00 175.04 172.31 1wxs s THR 27 N 0.13 0.00 -0.01 0.44 -1.32 -1.26 -4.94 115.64 108.68 1wxs s THR 27 Ca 0.40 -0.00 -0.30 0.00 -1.21 0.00 0.00 61.69 60.58 1wxs s THR 27 Cb 0.10 -1.00 -0.06 0.00 -1.51 0.00 0.00 72.50 70.04 1wxs s THR 27 CO 0.00 -0.00 1.46 -2.16 -2.21 0.00 0.00 174.62 171.71 1wxs s PRO 28 N -1.01 4.25 0.03 7.08 0.04 -1.26 -0.19 135.00 143.95 1wxs s PRO 28 Ca -0.10 2.02 -0.31 0.00 0.04 0.00 0.00 61.00 62.66 1wxs s PRO 28 Cb -0.01 -3.64 -0.17 0.00 0.04 0.00 0.00 34.50 30.72 1wxs s PRO 28 CO 0.09 -0.64 1.34 0.35 0.04 0.00 0.00 177.00 178.17 1wxs h PHE 29 N 8.15 -0.93 -0.74 0.56 3.04 -1.82 -1.49 116.94 123.72 1wxs h PHE 29 Ca -0.38 -0.02 0.17 0.00 3.98 0.00 0.00 57.97 61.72 1wxs h PHE 29 Cb 1.18 0.31 -0.12 0.00 2.56 0.00 0.00 35.95 39.87 1wxs h PHE 29 CO 0.78 -0.56 0.09 0.00 -2.02 0.00 0.00 178.31 176.60 1wxs h THR 30 N -1.17 0.42 0.87 4.41 1.03 -1.82 0.32 112.91 116.97 1wxs h THR 30 Ca -0.10 -0.06 -0.04 0.00 -0.01 0.00 0.00 66.41 66.20 1wxs h THR 30 Cb 0.79 0.23 0.01 0.00 -1.07 0.00 0.00 68.15 68.11 1wxs h THR 30 CO 0.17 0.03 -0.42 0.00 -0.01 0.00 0.00 175.52 175.29 1wxs h ALA 31 N 1.66 -1.31 -0.83 0.00 0.00 -1.92 -1.71 119.26 115.15 1wxs h ALA 31 Ca 0.41 -0.25 0.18 0.00 0.00 0.00 0.00 54.91 55.25 1wxs h ALA 31 Cb 0.73 0.45 -0.06 0.00 0.00 0.00 0.00 17.79 18.91 1wxs h ALA 31 CO -0.59 -1.23 0.56 0.28 0.00 0.00 0.00 179.25 178.27 1wxs h VAL 32 N -1.16 0.72 0.03 0.00 2.07 -0.67 0.30 116.25 117.53 1wxs h VAL 32 Ca -0.12 -0.13 -0.00 0.00 0.82 0.00 0.00 66.70 67.27 1wxs h VAL 32 Cb 0.89 0.32 0.00 0.00 -1.52 0.00 0.00 31.29 30.98 1wxs h VAL 32 CO 0.20 0.07 -0.02 0.25 0.02 0.00 0.00 177.57 178.09 1wxs h LEU 33 N 0.37 -0.04 -2.04 2.57 7.12 -0.08 -1.48 115.31 121.73 1wxs h LEU 33 Ca 0.42 0.00 0.07 0.00 0.13 0.00 0.00 57.88 58.50 1wxs h LEU 33 Cb 1.08 0.01 -0.01 0.00 -0.53 0.00 0.00 40.66 41.21 1wxs h LEU 33 CO -0.14 -0.02 0.17 0.07 -0.13 0.00 0.00 178.44 178.39 1wxs h LYS 34 N -0.05 0.00 0.40 1.25 5.09 -1.11 0.30 116.57 122.45 1wxs h LYS 34 Ca -0.00 0.00 -0.02 0.00 0.09 0.00 0.00 60.65 60.72 1wxs h LYS 34 Cb 0.03 0.00 0.00 0.00 0.10 0.00 0.00 32.23 32.37 1wxs h LYS 34 CO 0.01 0.00 -0.19 0.35 -2.09 0.00 0.00 179.45 177.53 1wxs h PHE 35 N 0.00 -0.49 -0.39 0.07 3.57 -0.36 0.45 116.94 119.78 1wxs h PHE 35 Ca 0.11 -0.01 -0.07 0.00 3.53 0.00 0.00 57.97 61.53 1wxs h PHE 35 Cb 0.44 0.16 -0.01 0.00 2.79 0.00 0.00 35.95 39.33 1wxs h PHE 35 CO 0.00 -0.31 -0.01 0.00 -2.23 0.00 0.00 178.31 175.76 1wxs h ALA 36 N -1.71 0.53 -0.93 2.41 0.00 -1.09 -2.96 119.26 115.51 1wxs h ALA 36 Ca -0.05 -0.26 0.09 0.00 0.00 0.00 0.00 54.91 54.68 1wxs h ALA 36 Cb 0.41 -0.14 -0.07 0.00 0.00 0.00 0.00 17.79 17.99 1wxs h ALA 36 CO 0.09 0.32 0.60 0.00 0.00 0.00 0.00 179.25 180.26 1wxs h ALA 37 N 0.88 1.56 -0.85 0.00 0.00 -0.48 -0.74 119.26 119.62 1wxs h ALA 37 Ca 0.11 -0.01 0.18 0.00 0.00 0.00 0.00 54.91 55.19 1wxs h ALA 37 Cb 0.49 -0.24 -0.06 0.00 0.00 0.00 0.00 17.79 17.99 1wxs h ALA 37 CO 0.02 0.26 0.56 1.49 0.00 0.00 0.00 179.25 181.59 1wxs h GLU 38 N 0.97 0.42 0.00 0.00 4.22 -0.72 0.30 114.58 119.78 1wxs h GLU 38 Ca 0.42 -0.03 0.00 0.00 0.08 0.00 0.00 59.36 59.84 1wxs h GLU 38 Cb 0.34 -0.10 0.00 0.00 0.50 0.00 0.00 28.75 29.49 1wxs h GLU 38 CO -0.18 0.28 -0.82 -1.91 -2.18 0.00 0.00 179.01 174.20 1wxs n GLU 39 N -4.50 0.33 -0.21 1.92 2.13 -0.38 -3.75 120.64 116.19 1wxs n GLU 39 Ca 0.17 0.06 0.06 0.00 0.66 0.00 0.00 57.16 58.11 1wxs n GLU 39 Cb 0.62 -1.67 0.17 0.00 0.27 0.00 0.00 31.44 30.83 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 -2.14 0.55 -2.09 4.31 3.72 0.95 -4.88 117.46 117.88 1wxs n PHE 40 Ca 0.02 -0.26 -0.17 0.00 -0.05 0.00 0.00 57.45 57.00 1wxs n PHE 40 Cb 0.45 -0.03 -0.03 0.00 -0.94 0.00 0.00 39.48 38.94 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 0.54 -1.31 -3.88 -1.08 4.81 -0.89 -4.95 118.16 111.40 1wxs n LYS 41 Ca 0.12 0.90 -0.26 0.00 -0.87 0.00 0.00 58.31 58.20 1wxs n LYS 41 Cb 0.35 -5.28 -0.17 0.00 0.02 0.00 0.00 35.03 29.95 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 -2.79 0.91 0.93 3.15 -7.23 -0.51 -5.05 120.40 109.81 1wxs s VAL 42 Ca 0.00 -0.24 -0.16 0.00 -1.81 0.00 0.00 61.98 59.78 1wxs s VAL 42 Cb 0.00 -0.97 0.23 0.00 0.56 0.00 0.00 36.38 36.21 1wxs s VAL 42 CO 0.00 0.33 0.82 -0.81 -0.31 0.00 0.00 175.10 175.13 1wxs n PRO 43 N 4.98 -2.66 -0.01 4.82 -0.04 -1.26 -3.52 135.00 137.30 1wxs n PRO 43 Ca -0.11 -1.31 0.00 0.00 -0.04 0.00 0.00 63.50 62.04 1wxs n PRO 43 Cb 0.50 -1.24 -0.02 0.00 -0.04 0.00 0.00 33.50 32.70 1wxs n PRO 43 CO 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 175.50 175.46 1wxs n ALA 44 N -4.43 2.03 -0.13 0.55 0.00 -1.26 -4.41 120.51 112.85 1wxs n ALA 44 Ca -0.15 -0.12 -0.28 0.00 0.00 0.00 0.00 53.44 52.88 1wxs n ALA 44 Cb 0.44 0.04 -0.10 0.00 0.00 0.00 0.00 19.45 19.83 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 -1.83 1.15 -0.18 0.00 0.00 -1.26 -4.56 120.51 113.83 1wxs n ALA 45 Ca -0.02 -1.04 -0.10 0.00 0.00 0.00 0.00 53.44 52.28 1wxs n ALA 45 Cb 0.32 0.07 0.01 0.00 0.00 0.00 0.00 19.45 19.85 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 1.26 -1.72 0.00 1.35 -1.99 -3.44 112.91 107.36 1wxs h THR 46 Ca -0.65 -1.07 -0.44 0.00 -0.55 0.00 0.00 66.41 63.70 1wxs h THR 46 Cb 1.57 0.94 0.00 0.00 -1.73 0.00 0.00 68.15 68.93 1wxs h THR 46 CO -0.39 0.38 -0.33 -0.55 -0.25 0.00 0.00 175.52 174.37 1wxs s SER 47 N -6.38 5.84 0.28 5.36 0.15 -1.26 -3.93 113.70 113.76 1wxs s SER 47 Ca -0.12 -0.27 0.10 0.00 0.70 0.00 0.00 55.95 56.35 1wxs s SER 47 Cb 0.12 -1.08 -0.05 0.00 -1.71 0.00 0.00 66.02 63.29 1wxs s SER 47 CO 0.83 -0.50 -0.14 0.00 1.20 0.00 0.00 173.24 174.63 1wxs s ALA 48 N -2.23 2.58 -0.35 5.45 0.00 0.66 -4.52 121.76 123.35 1wxs s ALA 48 Ca 0.47 -1.89 0.04 0.00 0.00 0.00 0.00 51.96 50.57 1wxs s ALA 48 Cb -0.09 -0.09 0.10 0.00 0.00 0.00 0.00 23.12 23.04 1wxs s ALA 48 CO 0.31 0.12 0.07 0.96 0.00 0.00 0.00 175.76 177.22 1wxs s ILE 49 N -2.72 2.18 -0.08 0.00 -4.36 -1.26 -1.35 121.20 113.61 1wxs s ILE 49 Ca 0.29 -2.33 -0.00 0.00 -0.26 0.00 0.00 60.65 58.35 1wxs s ILE 49 Cb -0.01 -2.61 -0.03 0.00 1.25 0.00 0.00 42.46 41.07 1wxs s ILE 49 CO 0.13 -0.62 -0.05 0.27 0.24 0.00 0.00 174.94 174.91 1wxs s ILE 50 N 0.89 3.87 1.02 8.37 -4.36 -0.62 -4.09 121.20 126.27 1wxs s ILE 50 Ca 0.11 -0.41 -0.17 0.00 -0.26 0.00 0.00 60.65 59.92 1wxs s ILE 50 Cb -0.19 -2.60 0.26 0.00 1.25 0.00 0.00 42.46 41.18 1wxs s ILE 50 CO -0.09 0.59 0.59 0.41 0.24 0.00 0.00 174.94 176.68 1wxs n THR 51 N 2.29 0.00 -0.14 8.37 -1.04 -1.15 -1.25 114.28 121.36 1wxs n THR 51 Ca -0.18 0.00 -0.03 0.00 -2.04 0.00 0.00 64.05 61.80 1wxs n THR 51 Cb 0.53 -0.67 0.04 0.00 -1.82 0.00 0.00 70.33 68.41 1wxs n THR 51 CO 0.00 0.00 0.00 -1.13 -0.64 0.00 0.00 175.07 173.30 1wxs h ASN 52 N -3.11 -0.29 0.19 8.00 -1.24 -1.93 0.84 115.58 118.04 1wxs h ASN 52 Ca -0.27 0.12 -0.04 0.00 0.71 0.00 0.00 56.30 56.82 1wxs h ASN 52 Cb 0.90 0.23 -0.01 0.00 0.73 0.00 0.00 38.32 40.18 1wxs h ASN 52 CO 0.16 -0.10 -0.20 -0.78 -1.29 0.00 0.00 177.43 175.22 1wxs h ASP 53 N 0.07 0.01 -0.18 1.15 1.82 -1.93 -3.47 116.42 113.89 1wxs h ASP 53 Ca 0.23 -0.00 0.00 0.00 -0.39 0.00 0.00 57.03 56.87 1wxs h ASP 53 Cb 0.35 -0.00 0.00 0.00 0.68 0.00 0.00 39.33 40.35 1wxs h ASP 53 CO -0.42 0.21 0.00 0.61 -1.61 0.00 0.00 179.24 178.03 1wxs n GLY 54 N -0.95 0.79 3.32 -0.78 0.00 0.29 -5.13 105.19 102.73 1wxs n GLY 54 Ca -0.02 -0.58 -0.27 0.00 0.00 0.00 0.00 46.02 45.15 1wxs n GLY 54 CO 0.00 0.00 0.00 -1.50 0.00 0.00 0.00 173.32 171.82 1wxs s ILE 55 N -1.80 1.95 1.13 -0.61 2.07 -1.26 -4.84 121.20 117.83 1wxs s ILE 55 Ca 0.00 -1.48 -0.18 0.00 -1.41 0.00 0.00 60.65 57.58 1wxs s ILE 55 Cb 0.00 -1.71 0.14 0.00 0.13 0.00 0.00 42.46 41.02 1wxs s ILE 55 CO 0.00 0.15 0.14 0.61 -1.91 0.00 0.00 174.94 173.92 1wxs n GLY 56 N 1.39 -2.58 3.18 1.50 0.00 -1.26 -2.94 105.19 104.49 1wxs n GLY 56 Ca -0.18 -0.86 -0.12 0.00 0.00 0.00 0.00 46.02 44.86 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 -2.20 0.82 -0.61 -0.61 2.07 -1.26 -4.76 121.20 114.66 1wxs s ILE 57 Ca 0.53 -1.88 -0.13 0.00 -1.41 0.00 0.00 60.65 57.77 1wxs s ILE 57 Cb -0.11 -1.62 0.15 0.00 0.13 0.00 0.00 42.46 41.02 1wxs s ILE 57 CO 0.59 -0.78 0.53 0.20 -1.91 0.00 0.00 174.94 173.58 1wxs s ASN 58 N -2.91 6.16 0.00 4.50 0.01 -1.26 -4.90 114.94 116.53 1wxs s ASN 58 Ca 0.11 -2.15 0.14 0.00 -0.71 0.00 0.00 52.86 50.25 1wxs s ASN 58 Cb 0.03 -2.14 0.64 0.00 0.41 0.00 0.00 41.25 40.19 1wxs s ASN 58 CO -0.03 -0.70 1.44 -0.81 -1.51 0.00 0.00 177.10 175.48 1wxs n PRO 59 N 4.68 0.06 -2.74 -0.60 -0.04 -1.26 -3.97 135.00 131.13 1wxs n PRO 59 Ca -0.03 0.23 -0.43 0.00 -0.04 0.00 0.00 63.50 63.23 1wxs n PRO 59 Cb 0.42 -1.50 0.01 0.00 -0.04 0.00 0.00 33.50 32.39 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 -1.44 5.40 -3.39 0.55 0.00 -1.26 -4.16 120.51 116.21 1wxs n ALA 60 Ca 0.04 -4.62 0.06 0.00 0.00 0.00 0.00 53.44 48.92 1wxs n ALA 60 Cb 0.15 -2.53 0.01 0.00 0.00 0.00 0.00 19.45 17.08 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 1.90 0.10 -3.06 0.00 6.02 -1.26 -5.13 117.38 115.96 1wxs n GLN 61 Ca 0.33 -0.35 -0.32 0.00 -0.01 0.00 0.00 57.00 56.66 1wxs n GLN 61 Cb 0.33 0.55 -0.06 0.00 1.02 0.00 0.00 30.24 32.08 1wxs n GLN 61 CO 0.00 0.00 0.00 0.95 -1.01 0.00 0.00 177.06 177.00 1wxs s THR 62 N -2.14 4.68 0.08 5.09 -4.23 -1.26 -3.41 115.64 114.44 1wxs s THR 62 Ca 0.11 0.93 -0.26 0.00 -1.18 0.00 0.00 61.69 61.30 1wxs s THR 62 Cb -0.00 -3.63 -0.11 0.00 1.34 0.00 0.00 72.50 70.09 1wxs s THR 62 CO 0.00 -0.26 1.42 0.00 -0.54 0.00 0.00 174.62 175.24 1wxs h ALA 63 N 2.04 -0.90 -0.90 3.99 0.00 -0.76 0.25 119.26 122.98 1wxs h ALA 63 Ca -0.48 -0.09 0.16 0.00 0.00 0.00 0.00 54.91 54.51 1wxs h ALA 63 Cb 1.18 0.78 -0.10 0.00 0.00 0.00 0.00 17.79 19.65 1wxs h ALA 63 CO 0.65 -0.99 0.48 0.78 0.00 0.00 0.00 179.25 180.17 1wxs h GLY 64 N -0.58 1.51 1.04 0.00 0.00 -1.67 0.32 103.07 103.69 1wxs h GLY 64 Ca -0.01 -0.28 -0.06 0.00 0.00 0.00 0.00 47.33 46.98 1wxs h GLY 64 CO -0.21 -0.05 0.18 3.43 0.00 0.00 0.00 176.54 179.89 1wxs h ASN 65 N 0.66 1.00 1.07 0.19 4.21 -1.66 0.18 115.58 121.22 1wxs h ASN 65 Ca 0.50 -0.22 -0.07 0.00 1.21 0.00 0.00 56.30 57.72 1wxs h ASN 65 Cb 0.74 -0.26 -0.01 0.00 -1.12 0.00 0.00 38.32 37.67 1wxs h ASN 65 CO -0.38 0.96 -0.33 0.58 -1.29 0.00 0.00 177.43 176.98 1wxs h VAL 66 N 0.99 0.71 0.00 2.81 2.07 0.11 -0.25 116.25 122.69 1wxs h VAL 66 Ca 0.21 -1.50 -0.13 0.00 0.82 0.00 0.00 66.70 66.10 1wxs h VAL 66 Cb 0.34 1.98 -0.02 0.00 -1.52 0.00 0.00 31.29 32.07 1wxs h VAL 66 CO -0.00 0.32 -0.98 -0.26 0.02 0.00 0.00 177.57 176.67 1wxs h PHE 67 N 0.00 0.00 0.00 1.57 0.04 0.01 -3.24 116.94 115.33 1wxs h PHE 67 Ca -0.00 0.00 -0.13 0.00 2.80 0.00 0.00 57.97 60.63 1wxs h PHE 67 Cb 0.95 0.00 -0.02 0.00 2.20 0.00 0.00 35.95 39.08 1wxs h PHE 67 CO 0.00 0.52 -1.41 -0.11 -0.60 0.00 0.00 178.31 176.72 1wxs n LEU 68 N -3.04 0.77 0.13 1.54 -0.00 0.59 -1.05 117.00 115.94 1wxs n LEU 68 Ca -0.04 0.33 -0.11 0.00 -0.00 0.00 0.00 56.01 56.19 1wxs n LEU 68 Cb 0.78 0.06 -0.07 0.00 -0.00 0.00 0.00 43.42 44.19 1wxs n LEU 68 CO 0.42 0.08 0.41 0.50 -0.00 0.00 0.00 177.39 178.80 1wxs h LYS 69 N 0.00 -0.37 0.02 1.96 3.64 -1.14 -3.39 116.57 117.29 1wxs h LYS 69 Ca -0.14 0.03 -0.39 0.00 -1.27 0.00 0.00 60.65 58.88 1wxs h LYS 69 Cb 1.46 0.08 -0.06 0.00 -0.41 0.00 0.00 32.23 33.31 1wxs h LYS 69 CO 0.03 -0.03 -2.28 0.72 -2.27 0.00 0.00 179.45 175.63 1wxs n HIS 70 N -5.06 0.35 0.00 1.91 8.25 -1.22 -5.10 115.22 114.35 1wxs n HIS 70 Ca -0.08 0.10 0.00 0.00 -0.26 0.00 0.00 57.72 57.47 1wxs n HIS 70 Cb 0.26 -1.04 0.00 0.00 1.12 0.00 0.00 29.99 30.33 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 1.85 4.91 0.33 -1.41 0.00 -0.60 -4.93 105.19 105.35 1wxs n GLY 71 Ca -0.44 -0.97 0.16 0.00 0.00 0.00 0.00 46.02 44.77 1wxs n GLY 71 CO 0.00 0.00 0.00 0.23 0.00 0.00 0.00 173.32 173.55 1wxs h SER 72 N 0.00 0.00 -3.37 1.61 0.87 -1.38 -3.38 113.55 107.89 1wxs h SER 72 Ca 0.00 0.00 -0.58 0.00 -1.23 0.00 0.00 61.79 59.98 1wxs h SER 72 Cb 0.00 0.00 -0.09 0.00 -0.44 0.00 0.00 62.40 61.87 1wxs h SER 72 CO 0.00 0.00 0.78 -1.83 -0.53 0.00 0.00 176.83 175.25 1wxs s GLU 73 N -4.72 3.50 0.03 2.24 -1.05 -1.26 -0.56 118.70 116.88 1wxs s GLU 73 Ca -0.05 0.13 -0.01 0.00 -0.15 0.00 0.00 54.97 54.89 1wxs s GLU 73 Cb 0.16 -3.99 -0.02 0.00 -0.44 0.00 0.00 34.13 29.83 1wxs s GLU 73 CO 0.58 -1.49 -0.01 -0.48 0.95 0.00 0.00 175.26 174.81 1wxs s LEU 74 N 4.36 2.23 0.36 1.83 0.05 -0.54 -3.59 118.68 123.39 1wxs s LEU 74 Ca 0.39 -0.63 0.08 0.00 0.05 0.00 0.00 54.13 54.02 1wxs s LEU 74 Cb -0.09 0.21 -0.07 0.00 -2.05 0.00 0.00 46.19 44.19 1wxs s LEU 74 CO 0.25 -0.41 -0.05 -0.13 -0.55 0.00 0.00 176.35 175.46 1wxs s ARG 75 N -2.29 1.83 0.01 1.48 0.52 -0.38 -2.47 118.95 117.64 1wxs s ARG 75 Ca -0.08 -1.98 0.03 0.00 -0.52 0.00 0.00 55.73 53.18 1wxs s ARG 75 Cb -0.04 -1.58 -0.01 0.00 0.52 0.00 0.00 34.95 33.85 1wxs s ARG 75 CO -0.04 0.05 -0.09 -1.50 0.02 0.00 0.00 175.30 173.73 1wxs s ILE 76 N -2.73 0.72 -0.09 1.52 2.07 -0.40 -1.59 121.20 120.71 1wxs s ILE 76 Ca 0.33 -0.58 -0.31 0.00 -1.41 0.00 0.00 60.65 58.69 1wxs s ILE 76 Cb 0.06 -0.64 0.12 0.00 0.13 0.00 0.00 42.46 42.12 1wxs s ILE 76 CO 0.16 0.07 1.00 0.27 -1.91 0.00 0.00 174.94 174.54 1wxs s ILE 77 N -0.49 0.00 0.17 2.00 -4.36 -0.46 -4.39 121.20 113.68 1wxs s ILE 77 Ca 0.01 0.00 -0.30 0.00 -0.26 0.00 0.00 60.65 60.10 1wxs s ILE 77 Cb -0.05 -1.00 -0.08 0.00 1.25 0.00 0.00 42.46 42.58 1wxs s ILE 77 CO 0.00 0.00 1.33 -2.16 0.24 0.00 0.00 174.94 174.35 1wxs s PRO 78 N -2.59 4.37 0.72 0.37 0.04 -1.26 -0.25 135.00 136.39 1wxs s PRO 78 Ca 0.05 2.06 -0.04 0.00 0.04 0.00 0.00 61.00 63.11 1wxs s PRO 78 Cb -0.01 -3.21 0.10 0.00 0.04 0.00 0.00 34.50 31.42 1wxs s PRO 78 CO -0.06 -0.30 1.00 0.50 0.04 0.00 0.00 177.00 178.18 1wxs s ARG 79 N 0.23 1.86 0.88 4.56 3.52 -1.25 -4.88 118.95 123.86 1wxs s ARG 79 Ca 0.59 -0.70 0.00 0.00 -0.13 0.00 0.00 55.73 55.48 1wxs s ARG 79 Cb -0.36 -2.25 0.00 0.00 -1.56 0.00 0.00 34.95 30.78 1wxs s ARG 79 CO 0.36 -1.37 0.00 -3.47 -0.81 0.00 0.00 175.30 170.00 1wxs n ASP 80 N -2.89 -6.88 -0.08 -2.12 -0.08 -1.26 -4.65 116.55 98.59 1wxs n ASP 80 Ca 0.12 0.87 -0.22 0.00 -1.51 0.00 0.00 54.79 54.04 1wxs n ASP 80 Cb 0.60 -2.48 -0.12 0.00 2.34 0.00 0.00 41.12 41.46 1wxs n ASP 80 CO 0.00 0.00 0.00 -1.14 0.12 0.00 0.00 177.20 176.18 1wxs n ARG 81 N -3.09 0.65 0.00 -0.67 3.00 -1.26 -4.88 116.66 110.41 1wxs n ARG 81 Ca 0.01 0.32 0.00 0.00 -0.00 0.00 0.00 57.85 58.18 1wxs n ARG 81 Cb 0.37 -1.64 0.00 0.00 0.00 0.00 0.00 32.46 31.19 1wxs n ARG 81 CO 0.00 0.00 0.00 0.28 0.00 0.00 0.00 177.63 177.91 1wxs n VAL 82 N -3.83 0.00 -0.45 5.15 0.31 -1.26 -5.20 118.33 113.04 1wxs n VAL 82 Ca -0.39 0.00 0.00 0.00 -0.01 0.00 0.00 64.34 63.94 1wxs n VAL 82 Cb 0.91 -0.46 0.00 0.00 -0.91 0.00 0.00 33.84 33.38 1wxs n VAL 82 CO 0.00 0.00 0.00 0.61 -1.32 0.00 0.00 176.83 176.12